Gaussian 16 GINC-DEPAZ06 LAMSABHI Optimization basicity/ CONF6 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1125,-.9565,-.1101;-2.3363,-.0005,-.0386;-2.9324,-1.4423,.0239;2.249,.4342,.289;-.9209,2.5412,2.7941;.9601,-1.9737,-1.4066;-2.3312,1.7167,.1278;-3.1432,2.2077,-.0337;1.3985,.8514,.6873;.8575,.0521,1.0474;-2.1084,1.8425,1.0811;.8489,1.2312,-.1148;-1.5857,1.8494,2.7087;-1.0833,1.0305,2.7813;3.3772,-.3591,-.3699;2.8726,-1.1729,-.6026;1.6303,-2.3778,-.816;1.8261,-3.2439,-1.1867;.1334,-1.2402,1.4265;-.7378,-1.1729,.9768;.6314,-1.8641,.8721;-.3198,-.9895,-2.1765;-1.0538,-1.0843,-1.5333;-.6791,-1.2634,-3.0264;.0317,1.6679,-1.2585;-.8497,1.8161,-.8527;-.071,.8353,-1.7595;3.9855,-.6322,.3259; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228844/Gau-30008.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228844/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/w #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF6 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 4 5 6 6 7 7 7 9 9 10 11 12 13 15 15 16 17 19 19 22 22 22 25 25 2 3 20 23 7 9 15 13 17 22 8 11 26 10 12 19 13 25 14 16 28 17 18 20 21 23 24 27 26 27 0.9844 0.9624 1.7658 1.7784 1.7253 1.0276 1.5285 0.9633 0.9804 1.7887 0.9625 0.9871 1.7794 1.0302 1.0438 1.5291 1.7095 1.4719 0.9635 0.9854 0.9637 1.7437 0.9622 0.9827 0.972 0.9805 0.9625 1.8883 0.9816 0.9771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 20 2 2 2 8 8 11 4 4 10 5 5 11 4 4 16 15 6 6 16 10 10 20 6 6 6 23 23 24 1 12 12 26 22 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 19 19 19 22 22 22 22 22 22 23 25 25 25 27 3 20 23 20 23 23 8 11 26 11 26 26 10 12 12 11 14 14 16 28 28 17 16 18 18 20 21 21 23 24 27 24 27 27 22 26 27 27 25 106.6394 104.5561 105.269 121.0412 125.615 91.1631 119.2782 102.7436 90.2804 106.7118 125.5537 109.6973 104.7779 106.5994 105.922 107.3517 104.119 103.1626 98.763 107.5618 105.0528 164.6655 106.0146 106.1429 121.6158 104.389 99.1186 103.7146 101.5432 119.3775 110.0226 105.8025 92.7031 121.2773 164.5034 102.8291 101.7696 104.2521 161.9044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 9 17 9 7 9 1 7 1 9 17 9 7 9 1 7 2 4 6 10 11 12 20 26 2 4 6 10 11 12 20 26 7 15 22 19 13 25 19 25 7 15 22 19 13 25 19 25 4 6 4 5 4 1 5 10 4 6 4 5 4 1 5 10 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 166.6346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.5077 169.3982 187.2975 173.411 176.2857 181.4705 166.0433 180.404 181.5974 187.3103 177.6838 185.3331 182.0508 191.3883 175.092 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 3 3 3 20 20 20 23 23 23 2 2 3 3 23 23 2 3 20 2 2 8 8 26 26 2 2 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 16 16 16 18 18 18 4 28 15 15 6 24 27 6 23 24 12 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 15 15 16 16 22 22 22 22 22 22 25 25 7 7 7 7 7 7 7 7 7 19 19 19 19 19 19 23 23 23 13 13 13 13 13 13 25 25 25 25 25 25 15 15 15 15 19 19 19 19 25 25 25 25 22 22 22 22 22 22 16 16 17 17 23 23 23 27 27 27 27 27 8 11 26 8 11 26 8 11 26 10 21 10 21 10 21 22 22 22 5 14 5 14 5 14 12 27 12 27 12 27 16 28 16 28 20 21 20 21 26 27 26 27 23 24 27 23 24 27 17 17 6 18 1 1 1 25 25 25 22 22 -26.5137 92.6383 -157.9625 -155.8503 -36.6982 72.701 111.4904 -129.3576 -19.9584 -39.7879 -140.7764 -162.1412 96.8703 65.2909 -35.6977 59.7764 -176.1215 -45.6571 136.4039 27.8004 -97.5098 153.8867 43.5594 -65.0441 -77.6314 25.399 156.1399 -100.8298 24.5814 127.6118 30.3885 -77.5359 -79.5071 172.5685 -124.3665 -18.4559 -13.684 92.2266 164.7201 57.4819 54.5211 -52.7171 -120.2512 123.7108 -24.6761 106.3494 -9.6886 -158.0755 0.1 111.053 63.3219 -175.5898 74.0963 -160.5826 -36.9726 -58.4913 44.8306 155.1753 39.1511 -67.5238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 321 A 312 A 476 321 631.4724205018 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.65D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 28 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00159 0.00282 0.00401 0.00452 0.00608 0.00655 0.00733 0.00888 0.01220 0.01242 0.01529 0.01630 0.02008 0.02127 0.02323 0.02552 0.02908 0.03197 0.03470 0.03863 0.03883 0.04135 0.04280 0.04572 0.04746 0.05047 0.05201 0.05365 0.05523 0.05778 0.05812 0.06014 0.06101 0.06302 0.06470 0.06695 0.06856 0.06981 0.07179 0.07627 0.07878 0.08480 0.08663 0.08788 0.09654 0.10142 0.10443 0.10954 0.11249 0.11608 0.12513 0.12654 0.13954 0.14339 0.15677 0.16415 0.18357 0.21030 0.37917 0.41145 0.42193 0.46225 0.48273 0.48890 0.49251 0.50153 0.50403 0.50563 0.51209 0.53726 0.54723 0.54889 0.54949 0.54966 0.54999 0.55304 0.57801 -1.42715482e-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 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 1.85667 1.82353 3.41941 3.37599 3.38153 1.92663 2.97362 1.82610 1.85937 3.38022 1.82342 1.86169 3.40276 1.93422 1.95967 2.96976 3.33945 2.85286 1.82753 1.86150 1.82534 3.35926 1.82369 1.85645 1.85047 1.85822 1.82419 3.48090 1.85601 1.85407 1.86338 1.85519 1.87176 2.11914 2.16765 1.55123 2.17918 1.74551 1.55497 1.86565 2.22642 1.81570 1.82855 1.86899 1.83663 1.86603 1.81929 1.82412 1.71818 1.94373 1.84697 2.85124 1.88208 1.85707 2.14389 1.83655 1.70206 1.81212 1.80327 2.08536 1.92770 1.85436 1.62386 2.07978 2.84132 1.80405 1.77157 1.82385 2.86531 2.83046 2.97210 2.93255 3.29635 2.96869 3.05289 3.15460 2.89670 3.16037 3.17721 3.29984 3.08424 3.26594 3.18287 3.33323 3.08653 -0.34671 1.74347 -2.73330 -2.62705 -0.53687 1.26954 2.08238 -2.11063 -0.30421 -0.68128 -2.41947 -2.85283 1.69216 1.17950 -0.55869 1.12187 -2.97663 -0.74082 2.19779 0.30414 -1.79319 2.59635 0.63192 -1.26174 -1.43703 0.36011 2.48133 -2.00472 0.29852 2.09566 0.48461 -1.42417 -1.41724 2.95717 -2.20323 -0.36229 -0.27394 1.56700 2.89026 1.01599 0.97390 -0.90037 -2.14859 2.07058 -0.46708 1.73345 -0.33057 -2.86823 0.20771 2.21739 0.94046 3.10645 1.24780 -2.82633 -0.70428 -1.02096 0.81911 2.74800 0.70961 -1.16197 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00003 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00031 -0.00034 0.00012 -0.00005 0.00029 -0.00000 -0.00001 0.00010 -0.00000 0.00002 -0.00006 0.00000 -0.00006 0.00011 -0.00004 0.00023 -0.00001 -0.00004 -0.00000 0.00045 -0.00000 -0.00002 0.00001 0.00005 0.00000 -0.00010 -0.00000 0.00000 -0.00004 -0.00009 0.00036 -0.00003 -0.00018 0.00003 0.00043 -0.00015 -0.00029 0.00001 -0.00038 0.00044 0.00001 -0.00015 -0.00009 -0.00016 0.00005 -0.00033 0.00006 0.00017 0.00003 -0.00019 -0.00021 -0.00000 0.00019 -0.00018 0.00006 -0.00005 -0.00015 0.00034 -0.00010 -0.00004 -0.00005 -0.00011 -0.00017 -0.00017 0.00013 0.00004 0.00012 -0.00022 0.00007 0.00031 0.00007 -0.00002 -0.00005 0.00021 0.00024 0.00010 0.00013 0.00001 -0.00007 0.00000 0.00013 -0.00032 0.00015 -0.00065 -0.00050 -0.00008 -0.00047 -0.00032 0.00010 -0.00048 -0.00034 0.00008 -0.00027 -0.00033 -0.00006 -0.00013 0.00014 0.00007 -0.00025 -0.00009 -0.00019 0.00013 0.00026 0.00058 0.00070 0.00043 0.00055 -0.00046 -0.00032 -0.00052 -0.00038 -0.00066 -0.00052 -0.00057 -0.00068 -0.00044 -0.00055 0.00047 0.00040 0.00027 0.00019 -0.00018 -0.00021 -0.00007 -0.00010 -0.00025 -0.00020 -0.00035 -0.00031 -0.00026 -0.00041 0.00195 0.00217 -0.00179 -0.00185 0.00022 0.00051 0.00036 0.00021 0.00000 -0.00011 0.00015 0.00028 0.00001 -0.00001 0.00008 -0.00008 -0.00038 -0.00000 -0.00006 -0.00001 -0.00001 -0.00011 0.00000 0.00002 -0.00046 -0.00003 -0.00001 -0.00009 -0.00019 -0.00002 -0.00000 0.00001 -0.00000 -0.00019 -0.00001 -0.00003 -0.00005 -0.00001 -0.00001 -0.00019 0.00001 0.00001 0.00003 -0.00013 -0.00002 -0.00005 0.00006 0.00009 -0.00011 0.00006 0.00006 0.00001 -0.00010 0.00015 -0.00001 -0.00008 -0.00011 0.00007 -0.00001 -0.00021 0.00021 -0.00006 -0.00003 0.00001 -0.00012 0.00002 -0.00011 0.00038 0.00015 0.00005 0.00008 -0.00007 0.00005 0.00002 -0.00005 -0.00000 0.00011 0.00024 0.00021 -0.00001 -0.00010 0.00005 -0.00021 -0.00005 -0.00009 -0.00006 -0.00031 -0.00013 -0.00015 -0.00004 -0.00006 0.00029 0.00017 -0.00035 -0.00011 0.00056 0.00007 -0.00006 -0.00004 0.00012 0.00006 0.00008 0.00024 -0.00002 0.00000 0.00016 -0.00001 -0.00017 0.00003 -0.00012 -0.00005 -0.00021 -0.00031 -0.00024 -0.00021 0.00063 0.00070 0.00065 0.00072 0.00053 0.00060 -0.00021 0.00005 -0.00007 0.00019 -0.00015 0.00011 -0.00016 -0.00020 0.00003 -0.00001 -0.00019 -0.00001 -0.00028 -0.00010 -0.00006 -0.00013 0.00006 -0.00002 0.00005 0.00004 -0.00001 0.00016 0.00015 0.00011 -0.00014 -0.00014 0.00040 0.00021 0.00021 0.00017 0.00016 -0.00005 0.00002 0.00002 0.00014 -0.00018 0.00000 -0.00000 0.00039 -0.00042 -0.00026 -0.00005 0.00023 -0.00001 -0.00002 -0.00001 0.00000 0.00004 -0.00053 -0.00003 -0.00007 0.00002 -0.00023 0.00021 -0.00001 -0.00003 -0.00000 0.00025 -0.00001 -0.00005 -0.00003 0.00004 -0.00000 -0.00029 0.00001 0.00002 -0.00001 -0.00021 0.00034 -0.00008 -0.00012 0.00012 0.00033 -0.00009 -0.00024 0.00001 -0.00048 0.00059 0.00000 -0.00023 -0.00020 -0.00009 0.00003 -0.00054 0.00026 0.00011 0.00001 -0.00018 -0.00033 0.00001 0.00008 0.00020 0.00021 0.00000 -0.00008 0.00027 -0.00005 -0.00002 -0.00010 -0.00012 -0.00007 0.00006 0.00034 0.00004 0.00002 -0.00016 -0.00015 0.00025 -0.00003 -0.00007 -0.00037 0.00007 0.00009 0.00006 0.00006 0.00030 0.00010 -0.00034 0.00003 0.00024 0.00022 -0.00071 -0.00054 0.00004 -0.00041 -0.00024 0.00034 -0.00051 -0.00034 0.00024 -0.00027 -0.00050 -0.00003 -0.00025 0.00009 -0.00013 -0.00056 -0.00033 -0.00040 0.00076 0.00096 0.00123 0.00143 0.00095 0.00115 -0.00067 -0.00027 -0.00059 -0.00019 -0.00081 -0.00041 -0.00073 -0.00087 -0.00041 -0.00056 0.00028 0.00039 -0.00001 0.00009 -0.00024 -0.00034 -0.00001 -0.00012 -0.00020 -0.00016 -0.00035 -0.00015 -0.00011 -0.00030 0.00181 0.00203 -0.00140 -0.00164 0.00043 0.00068 0.00052 0.00016 0.00002 -0.00009 0.00029 0.00010 1.85667 1.82352 3.41980 3.37557 3.38127 1.92658 2.97385 1.82609 1.85935 3.38020 1.82342 1.86173 3.40224 1.93420 1.95961 2.96979 3.33922 2.85307 1.82752 1.86147 1.82534 3.35951 1.82367 1.85641 1.85044 1.85826 1.82418 3.48061 1.85602 1.85409 1.86337 1.85498 1.87209 2.11906 2.16753 1.55135 2.17951 1.74542 1.55474 1.86566 2.22594 1.81629 1.82855 1.86876 1.83643 1.86594 1.81933 1.82358 1.71845 1.94384 1.84698 2.85106 1.88175 1.85708 2.14397 1.83675 1.70227 1.81212 1.80320 2.08562 1.92765 1.85434 1.62376 2.07967 2.84125 1.80411 1.77190 1.82389 2.86534 2.83030 2.97195 2.93281 3.29632 2.96862 3.05253 3.15467 2.89679 3.16043 3.17727 3.30014 3.08433 3.26560 3.18290 3.33347 3.08675 -0.34743 1.74293 -2.73327 -2.62746 -0.53710 1.26988 2.08187 -2.11096 -0.30397 -0.68155 -2.41997 -2.85286 1.69191 1.17959 -0.55883 1.12131 -2.97696 -0.74122 2.19856 0.30510 -1.79196 2.59777 0.63287 -1.26059 -1.43770 0.35984 2.48073 -2.00491 0.29771 2.09525 0.48388 -1.42504 -1.41765 2.95661 -2.20295 -0.36191 -0.27396 1.56709 2.89002 1.01565 0.97389 -0.90049 -2.14879 2.07042 -0.46743 1.73330 -0.33067 -2.86853 0.20952 2.21942 0.93906 3.10481 1.24823 -2.82565 -0.70377 -1.02081 0.81914 2.74791 0.70990 -1.16187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.001516 0.000405 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.136018e-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 1 2 4 4 5 6 6 7 7 7 9 9 10 11 12 13 15 15 16 17 19 19 22 22 22 25 25 2 3 20 23 7 9 15 13 17 22 8 11 26 10 12 19 13 25 14 16 28 17 18 20 21 23 24 27 26 27 0.9825 0.965 1.8095 1.7865 1.7894 1.0195 1.5736 0.9663 0.9839 1.7887 0.9649 0.9852 1.8007 1.0235 1.037 1.5715 1.7672 1.5097 0.9671 0.9851 0.9659 1.7776 0.9651 0.9824 0.9792 0.9833 0.9653 1.842 0.9822 0.9811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 20 2 2 2 8 8 11 4 4 10 5 5 11 4 4 16 15 6 6 16 10 10 20 6 6 6 23 23 24 1 12 12 26 22 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 19 19 19 22 22 22 22 22 22 23 25 25 25 27 3 20 23 20 23 23 8 11 26 11 26 26 10 12 12 11 14 14 16 28 28 17 16 18 18 20 21 21 23 24 27 24 27 27 22 26 27 27 25 106.7638 106.2948 107.2439 121.418 124.1975 88.8789 124.8581 100.0103 89.0934 106.8936 127.5647 104.0317 104.7683 107.0854 105.2309 106.9154 104.2377 104.5146 98.4447 111.3673 105.8236 163.3639 107.8351 106.4021 122.836 105.2264 97.5209 103.8268 103.32 119.4821 110.4493 106.2471 93.0403 119.1628 162.7954 103.3645 101.5033 104.499 164.1704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 9 17 9 7 9 1 7 1 9 17 9 7 9 1 2 4 6 10 11 12 20 26 2 4 6 10 11 12 20 7 15 22 19 13 25 19 25 7 15 22 19 13 25 19 4 6 4 5 4 1 5 10 4 6 4 5 4 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 162.1734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.2886 168.0229 188.867 170.0934 174.9178 180.7451 165.9687 181.0758 182.0405 189.0669 176.7137 187.1248 182.3652 190.9801 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 3 3 3 20 20 20 23 23 23 2 2 3 3 23 23 2 3 20 2 2 8 8 26 26 2 2 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 16 16 16 18 18 18 4 28 15 15 6 24 27 6 23 24 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 15 15 16 16 22 22 22 22 22 22 25 7 7 7 7 7 7 7 7 7 19 19 19 19 19 19 23 23 23 13 13 13 13 13 13 25 25 25 25 25 25 15 15 15 15 19 19 19 19 25 25 25 25 22 22 22 22 22 22 16 16 17 17 23 23 23 27 27 27 27 8 11 26 8 11 26 8 11 26 10 21 10 21 10 21 22 22 22 5 14 5 14 5 14 12 27 12 27 12 27 16 28 16 28 20 21 20 21 26 27 26 27 23 24 27 23 24 27 17 17 6 18 1 1 1 25 25 25 22 -19.8653 99.8934 -156.6068 -150.519 -30.7603 72.7394 119.3113 -120.9299 -17.4302 -39.0345 -138.6256 -163.4554 96.9535 67.5803 -32.0108 64.2784 -170.5481 -42.4459 125.9243 17.426 -102.742 148.7598 36.2061 -72.2921 -82.3355 20.633 142.1696 -114.8619 17.1039 120.0723 27.7659 -81.5989 -81.202 169.4332 -126.236 -20.7577 -15.6957 89.7826 165.5998 58.212 55.8004 -51.5874 -123.105 118.6354 -26.7617 99.3195 -18.9401 -164.3372 11.9011 127.0469 53.8841 177.9864 71.4939 -161.9369 -40.3524 -58.4968 46.9318 157.4487 40.6577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0281685487 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1125,-.9565,-.1101;-2.3364,-.0005,-.0386;-2.9324,-1.4423,.0239;2.249,.4342,.289;-.9209,2.5412,2.7941;.9601,-1.9737,-1.4066;-2.3312,1.7167,.1278;-3.1432,2.2077,-.0337;1.3985,.8514,.6873;.8575,.0521,1.0474;-2.1084,1.8425,1.0811;.8489,1.2312,-.1148;-1.5857,1.8494,2.7087;-1.0833,1.0305,2.7813;3.3772,-.3591,-.3699;2.8726,-1.1729,-.6026;1.6303,-2.3778,-.816;1.8261,-3.2439,-1.1867;.1334,-1.2402,1.4265;-.7378,-1.1729,.9768;.6314,-1.8641,.8721;-.3198,-.9895,-2.1765;-1.0538,-1.0843,-1.5333;-.6791,-1.2634,-3.0264;.0317,1.6678,-1.2585;-.8497,1.8161,-.8527;-.071,.8352,-1.7595;3.9855,-.6322,.3259; 0.000000 0.984384 0.000000 0.962440 1.561371 0.000000 4.595198 4.617531 5.517128 0.000000 4.699817 4.060547 5.252498 4.556696 0.000000 3.486651 4.078199 4.181009 3.214699 6.447409 0.000000 2.692679 1.725340 3.217425 4.759128 3.126964 5.177546 0.000000 3.328707 2.351063 3.656564 5.685513 3.611945 6.017188 0.962506 0.000000 4.028884 3.899002 4.945587 1.027594 3.560072 3.543737 3.869503 4.794445 0.000000 3.343358 3.373833 4.200543 1.630114 3.522722 3.183792 3.712762 4.671281 1.030182 0.000000 3.041918 2.168521 3.547775 4.647272 2.198289 5.492526 0.987084 1.564338 3.665470 3.464513 0.000000 3.681862 3.416006 4.633112 1.660844 3.648315 3.457274 3.226155 4.110622 1.043836 1.655554 3.247990 0.000000 4.012002 3.396075 4.456131 4.749997 0.963270 6.167095 2.689748 3.174168 3.740029 3.458231 1.709494 3.779126 0.000000 3.656160 3.253428 4.139717 4.203663 1.519518 5.544266 3.011552 3.681506 3.252117 2.780320 2.144933 3.487241 0.963464 0.000000 5.528253 5.734402 6.414081 1.528531 6.074292 3.086125 6.094535 7.015513 2.549156 2.920059 6.086386 2.997733 6.243862 5.635315 0.000000 5.014004 5.368911 5.844924 1.940727 6.302584 2.223783 5.996897 6.923961 2.816781 2.878083 6.061085 3.180027 6.322546 5.652756 0.985426 0.000000 4.065388 4.689399 4.732818 3.084039 6.613551 0.980441 5.774974 6.665271 3.569566 3.158187 5.948783 3.758654 6.374613 5.649827 2.706659 1.743742 0.000000 4.680159 5.400322 5.230190 3.985598 7.540597 1.552950 6.604492 7.466154 4.523984 4.097925 6.818670 4.704312 7.263315 6.517608 3.375710 2.392810 0.962192 0.000000 2.736031 3.127750 3.377515 2.927994 4.157030 3.041076 4.062569 4.975572 2.553808 1.529103 3.827210 2.999222 3.760910 2.910567 3.811288 3.409516 2.926438 3.702559 0.000000 1.765832 2.227311 2.407731 3.460729 4.138980 3.033928 3.407372 4.270369 2.957330 2.012635 3.313933 3.080440 3.585073 2.868880 4.405591 3.940680 3.205288 3.942453 0.982706 0.000000 3.052487 3.620757 3.687600 2.870357 5.050874 2.304874 4.706807 5.625677 2.827918 1.937526 4.614019 3.256147 4.698817 3.868321 3.368579 2.770432 2.027655 2.751265 0.971991 1.537334 0.000000 2.735821 3.100840 3.445662 3.834609 6.126516 1.788750 4.084039 4.773396 3.813521 3.586676 4.672384 3.247793 5.790252 5.407643 4.162837 3.563982 2.753423 3.266030 3.640037 3.186150 3.311125 0.000000 1.778363 2.248027 2.466228 4.066309 5.646973 2.205224 3.498121 4.177523 3.833005 3.406500 4.063655 3.315733 5.184971 4.805051 4.638249 4.036125 3.064674 3.616328 3.192827 2.531447 3.038722 0.980532 0.000000 3.263996 3.642609 3.796586 4.737860 6.957880 2.411498 4.643269 5.203545 4.751897 4.548331 5.344278 4.127406 6.588109 6.257356 4.932381 4.300840 3.385430 3.685501 4.526506 4.004664 4.156500 0.962532 1.549820 0.000000 3.578212 3.143188 4.483743 2.972016 4.253697 3.760976 2.740040 3.445531 2.514112 2.934185 3.175586 1.471928 4.288128 4.239024 4.011290 4.070653 4.372515 5.229761 3.959330 3.695781 4.168221 2.833346 2.971230 3.496143 0.000000 3.135770 2.484566 3.965256 3.579734 3.718843 4.236109 1.779388 2.466649 2.890727 3.104174 2.307500 1.942093 3.636819 3.725219 4.778167 4.780282 4.872411 5.733633 3.937206 3.506211 4.325763 3.147137 2.986131 3.773247 0.981591 0.000000 3.177757 2.965073 4.068813 3.120808 4.936339 3.012996 3.073631 3.781530 2.854181 3.058364 3.637865 1.925624 4.825689 4.656275 3.904840 3.746411 3.756143 4.535064 3.807828 3.458959 3.834728 1.888273 2.168329 2.525725 0.977100 1.546122 0.000000 6.122205 6.363810 6.971794 2.038178 6.343188 3.735557 6.742280 7.682004 3.004040 3.282276 6.620415 3.674880 6.547856 5.872468 0.963738 1.546978 3.146146 3.711096 4.052150 4.798509 3.614721 4.992555 5.390347 5.778845 4.840780 5.546355 4.791436 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0922,1.7909,-.9928;-1.7928,1.4485,-.3921;-1.519,2.4187,-1.5844;1.4116,-1.7396,.5507;-3.0346,-2.412,-.1858;2.2788,1.2384,-.2941;-2.7497,.562,.7372;-3.5789,.9383,1.0492;.3934,-1.6737,.4289;.2671,-1.2217,-.4881;-2.9806,-.2547,.2332;.0523,-.9863,1.1365;-3.1555,-1.6414,-.7511;-2.3621,-1.6241,-1.2975;2.9346,-1.6333,.6264;3.0538,-.8082,.101;2.8008,.6275,-.8558;3.5383,1.1424,-1.1974;.2514,-.449,-1.8075;-.2991,.3432,-1.62;1.1607,-.1058,-1.7959;1.0436,2.0746,.6932;.2978,2.1403,.06;1.2101,2.973,.9961;-.4049,.0617,2.0635;-1.3084,.2626,1.7368;.1301,.8278,1.7778;3.3026,-2.3348,.0775; 0.9788531 0.5756090 0.5129548 -19.16655 -19.14332 -19.13782 -19.13467 -19.13463 -19.13460 -19.13303 -19.13297 -19.13255 -1.07451 -1.03962 -1.03364 -1.03111 -1.02761 -1.02232 -1.01676 -1.01155 -1.00754 -0.56586 -0.56290 -0.55636 -0.55302 -0.54915 -0.54456 -0.54134 -0.53825 -0.53479 -0.53188 -0.44690 -0.44421 -0.42602 -0.42431 -0.41566 -0.40915 -0.39918 -0.39282 -0.38009 -0.34096 -0.33893 -0.33738 -0.33505 -0.33414 -0.33309 -0.33175 -0.33000 -0.00030 0.02737 0.04062 0.05522 0.06463 0.07225 0.08641 0.09497 0.10358 0.11451 0.12109 0.13044 0.13664 0.13813 0.14601 0.15456 0.16013 0.16418 0.16797 0.17649 0.17807 0.18758 0.19043 0.19820 0.20598 0.20804 0.22033 0.22177 0.22559 0.24036 0.24477 0.24706 0.25203 0.25960 0.26076 0.26883 0.27541 0.27834 0.28436 0.28766 0.29050 0.29842 0.30467 0.31090 0.32092 0.34116 0.34964 0.39483 0.41096 0.42283 0.43111 0.45132 0.46127 0.46406 0.48383 0.50547 0.50729 0.52432 0.53160 0.53754 0.54836 0.55822 0.56699 0.58026 0.58909 0.59781 0.60387 0.61818 0.62783 0.63654 0.65559 0.66841 0.67869 0.71147 0.87967 0.89743 0.91635 0.94079 0.95662 0.96720 0.97117 0.97749 0.99673 1.00644 1.00663 1.02096 1.02905 1.04450 1.05497 1.05800 1.06232 1.07625 1.08318 1.09196 1.09877 1.10576 1.11383 1.11813 1.12236 1.13910 1.15276 1.18962 1.19988 1.24129 1.25559 1.27190 1.28404 1.29565 1.29910 1.30451 1.33131 1.34648 1.34751 1.35218 1.38247 1.40178 1.41197 1.41558 1.43141 1.44763 1.45832 1.47741 1.49788 1.52574 1.54800 1.55765 1.57136 1.58300 1.58930 1.59813 1.60606 1.61967 1.62928 1.64721 1.65908 1.66744 1.69855 1.70977 1.73072 1.74382 1.75479 1.77701 1.79549 1.81925 1.82949 1.84287 1.88393 1.99564 2.00137 2.03280 2.03699 2.05357 2.06175 2.10186 2.14988 2.21342 2.24254 2.25727 2.26211 2.28651 2.32815 2.34456 2.37454 2.38631 2.41105 2.47828 2.49308 2.52424 2.56152 2.57913 2.58349 2.61647 2.64334 2.65885 2.69578 2.70577 2.71575 2.72299 2.74633 2.76046 2.80793 2.81208 2.83576 2.90447 2.92045 2.95265 3.06767 3.07458 3.07899 3.09128 3.10387 3.11871 3.12662 3.13168 3.14693 3.15477 3.16022 3.17095 3.17421 3.18529 3.19010 3.19726 3.28355 3.28916 3.30171 3.31322 3.31833 3.32390 3.33307 3.33428 3.34133 3.36941 3.46921 3.64056 3.65735 3.67781 3.71350 3.71794 3.72328 3.73896 3.74701 3.86467 3.87938 3.91022 3.91897 3.92347 3.93068 3.93600 3.94179 3.94974 3.95249 4.96014 4.98404 4.99130 4.99770 5.01516 5.01850 5.03117 5.05598 5.22133 5.37285 5.38304 5.41207 5.43213 5.46105 5.47185 5.47988 5.50192 5.59787 5.63704 5.65144 5.66469 5.67214 5.67423 5.69085 5.69956 5.73935 5.77261 49.86050 49.87964 49.89683 49.90847 49.91822 49.92135 49.93241 49.95211 49.99679 1-A. -0.3870 4.4506 -2.6214 5.1797 -26.9261 -30.8704 -65.7842 -1.1740 -10.6290 -0.1098 14.2675 10.3232 -24.5907 -1.1740 -10.6290 -0.1098 21.1788 29.9504 -17.0323 6.7072 21.5951 -8.1264 -5.3585 23.5269 -5.4235 13.2542 -1198.4183 -496.3405 -591.1192 -69.0031 -239.1104 13.5700 12.8901 -4.8468 -15.5469 -206.6782 -326.0013 -178.8891 -10.4290 -4.3105 -1.1902 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2066,-.9469,-.1531;-2.4749,-.0039,-.0895;-3.0083,-1.4725,-.0425;2.2119,.5337,.3499;-.471,2.1853,2.5614;.9468,-1.9568,-1.3295;-2.4179,1.7734,.1106;-3.1821,2.3597,.0532;1.3499,.9384,.7138;.817,.1404,1.07;-2.0818,1.8309,1.0349;.8091,1.2858,-.1;-1.2703,1.6432,2.5935;-.9414,.7338,2.5875;3.3857,-.3012,-.2838;2.8897,-1.1324,-.4665;1.5939,-2.3289,-.6885;1.7625,-3.2372,-.9676;.0817,-1.2074,1.4052;-.7878,-1.1466,.952;.6096,-1.79,.8214;-.3215,-.9926,-2.1428;-1.097,-1.089,-1.546;-.6238,-1.2508,-3.0224;-.0399,1.6586,-1.2913;-.9274,1.8106,-.899;-.1196,.7962,-1.7524;4.0509,-.5313,.3777; 0.000000 0.982507 0.000000 0.964969 1.563136 0.000000 4.687057 4.738029 5.606178 0.000000 4.493504 3.979417 5.157264 3.849306 0.000000 3.513897 4.130308 4.187287 3.259351 5.857172 0.000000 2.741206 1.789431 3.302675 4.798912 3.156936 5.225819 0.000000 3.453625 2.471199 3.837264 5.702477 3.697526 6.131164 0.964911 0.000000 4.117583 4.020268 5.037655 1.019528 2.878203 3.566504 3.906030 4.795346 0.000000 3.438041 3.493127 4.297853 1.618364 2.839878 3.189465 3.748497 4.685253 1.023546 0.000000 3.023787 2.187573 3.596055 4.537444 2.247304 5.395321 0.985165 1.566551 3.560347 3.355874 0.000000 3.752605 3.528207 4.709948 1.654110 3.087234 3.470573 3.270408 4.135996 1.037014 1.637297 3.153171 0.000000 3.889615 3.370847 4.435807 4.288499 0.966333 5.767637 2.738312 3.259047 3.300832 2.989381 1.767160 3.421512 0.000000 3.454939 3.172155 4.007085 3.871761 1.526023 5.113478 3.065240 3.753284 2.966904 2.397265 2.216925 3.254474 0.967088 0.000000 5.630952 5.871375 6.504843 1.573572 5.399255 3.127775 6.175827 7.094331 2.583852 2.936998 6.014827 3.031661 5.808439 5.295198 0.000000 5.109339 5.495055 5.923019 1.975285 5.609857 2.280255 6.078485 7.023700 2.837744 2.877031 5.979301 3.211106 5.862948 5.242851 0.985063 0.000000 4.079231 4.724369 4.725534 3.107139 5.933270 0.983935 5.793235 6.733693 3.563884 3.129417 5.812465 3.745390 5.895153 5.151698 2.736049 1.777645 0.000000 4.654270 5.401925 5.170115 4.019572 6.844411 1.560678 6.613909 7.537600 4.520293 4.056342 6.668894 4.703055 6.760012 5.976510 3.423826 2.439628 0.965053 0.000000 2.780732 3.196742 3.422577 2.946677 3.626747 2.964507 4.099912 5.020437 2.586692 1.571532 3.748284 3.001799 3.371430 2.492638 3.819700 3.375464 2.815610 3.546101 0.000000 1.809475 2.288484 2.454742 3.490625 3.713809 2.978347 3.448440 4.339913 2.995654 2.060521 3.247647 3.094115 3.272701 2.496906 4.433972 3.941678 3.124334 3.815667 0.982392 0.000000 3.097008 3.678921 3.733125 2.861687 4.472012 2.183525 4.729573 5.673378 2.829137 1.957408 4.516702 3.217032 4.296729 3.448871 3.338363 2.700005 1.881178 2.573674 0.979229 1.543952 0.000000 2.741303 3.135441 3.443928 3.867973 5.679020 1.788734 4.138080 4.923740 3.831787 3.591911 4.600977 3.262245 5.502775 5.073551 4.204414 3.625135 2.751243 3.280554 3.577284 3.133586 3.207685 0.000000 1.786499 2.279814 2.461827 4.144490 5.290005 2.230914 3.561263 4.335707 3.899322 3.466749 4.019587 3.371037 4.962941 4.520306 4.723201 4.130576 3.084416 3.622959 3.180098 2.517793 3.001432 0.983330 0.000000 3.291004 3.685602 3.822954 4.753794 6.558207 2.414747 4.709678 5.388896 4.758991 4.556244 5.299557 4.126545 6.350783 5.959151 4.947539 4.346490 3.395227 3.723166 4.483678 3.979227 4.072698 0.965317 1.558822 0.000000 3.574735 3.183965 4.491601 3.004994 3.912421 3.747796 2.762886 3.488938 2.543781 2.935118 3.100080 1.509668 4.075066 4.088209 4.073147 4.129548 4.351168 5.227033 3.937030 3.668990 4.096150 2.798763 2.954944 3.435487 0.000000 3.129921 2.518430 3.980220 3.611877 3.510448 4.229745 1.800665 2.508382 2.923657 3.115938 2.252369 1.982217 3.513291 3.649039 4.841537 4.839306 4.851406 5.720112 3.928866 3.491560 4.276257 3.126001 2.975731 3.738111 0.982156 0.000000 3.154663 2.992181 4.051598 3.150313 4.545558 2.982432 3.115783 3.883772 2.874314 3.045150 3.562319 1.957673 4.574766 4.417484 3.955732 3.798582 3.719409 4.519523 3.745052 3.396355 3.720836 1.842014 2.133564 2.461258 0.981130 1.552340 0.000000 6.293718 6.563785 7.134047 2.125260 5.709356 3.818673 6.872293 7.796138 3.093333 3.374749 6.604720 3.746915 6.160704 5.604202 0.965930 1.556366 3.225678 3.790584 4.155415 4.911394 3.691051 5.067885 5.523853 5.825077 4.931139 5.647811 4.867483 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2779,1.7853,-.9775;-1.9886,1.4117,-.4113;-1.7009,2.4102,-1.579;1.4512,-1.6917,.5815;-2.1943,-2.5608,-.2971;2.139,1.3797,-.2649;-2.8903,.3488,.7109;-3.7935,.505,1.0125;.4406,-1.6743,.4481;.3051,-1.2224,-.4603;-2.9044,-.4836,.1842;.0529,-1.0098,1.1434;-2.585,-1.8761,-.856;-1.8578,-1.5909,-1.4262;3.0085,-1.4793,.6585;3.0715,-.6683,.1029;2.6747,.7864,-.8386;3.347,1.3414,-1.2523;.286,-.3693,-1.78;-.3282,.3752,-1.597;1.1744,.0317,-1.6862;.8466,2.1262,.7211;.0928,2.1933,.0932;.9764,3.0117,1.0828;-.4934,.0626,2.0549;-1.4059,.2023,1.7195;.004,.8511,1.7494;3.482,-2.1679,.1741; 0.9619899 0.6064888 0.5328805 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.76D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 -1.52250111e-01 1.75100249e+00 -1.03134610e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.001678306 -0.000687405 -0.000170057 -0.000556778 0.001632248 -0.000192191 -0.001936659 -0.001701309 0.000231638 -0.002277539 0.001383643 0.000842215 0.001743183 0.002919310 0.000667722 -0.001918978 0.001080576 -0.001542138 0.000895297 -0.000194472 -0.001146411 -0.002110637 0.001408658 -0.000789556 -0.000005759 -0.000128189 0.000152525 0.001447926 0.002150114 -0.000543042 -0.000224522 0.000476807 0.000545841 0.001545650 -0.000673324 0.002018357 -0.001854391 0.000314808 0.000162809 0.001555523 -0.003728883 0.000504552 0.001265742 0.000730494 -0.001156717 -0.001180551 -0.001467118 -0.000305609 0.000341601 0.001273546 0.003187950 0.000782183 -0.002610395 -0.000992742 -0.000268786 -0.000212333 0.002252751 -0.001696668 -0.000212749 -0.000827306 0.001950295 -0.001838157 -0.002019500 0.002493704 0.001377387 0.001253006 -0.002011407 -0.000019082 0.001488164 -0.000562368 -0.000626043 -0.002743944 -0.000036714 0.001793649 -0.001629047 -0.001644518 0.000195734 0.000873492 -0.000055621 -0.002283745 -0.001574409 0.002642487 -0.000353770 0.001451648 0.003728883 0.001471725 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.770726826475 -688.770727733970 -0.000000907495 -688.770727739121 -0.000000005152 -688.770727742885 -0.000000003764 -688.770727743161 -0.000000000276 -688.770727743182 -0.000000000021 -688.770727743 6 6.863464897274e+02 -2.884223908046e+03 8.734482126409e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT26501.100S Tue Aug 1 12:52:47 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.744027 0.405479 0.365141 0.513025 0.300624 0.373766 -0.791016 0.353647 -0.666922 0.427367 0.441313 0.482769 -0.586676 0.313904 -0.720044 0.412862 -0.720378 0.364099 -0.672988 0.383261 0.349072 -0.706493 0.384352 0.352556 -0.691813 0.397239 0.350531 0.329351 1.00000 -19.17627 -19.14067 -19.13778 -19.13655 -19.13620 -19.13519 -19.13468 -19.13104 -19.13032 -1.08179 -1.03703 -1.03206 -1.02823 -1.02408 -1.02141 -1.01656 -1.01020 -1.00674 -0.57202 -0.56696 -0.55633 -0.55368 -0.54928 -0.54312 -0.53975 -0.53531 -0.53437 -0.52956 -0.44526 -0.44223 -0.42451 -0.42227 -0.41695 -0.40675 -0.39959 -0.39413 -0.37980 -0.34158 -0.33876 -0.33611 -0.33504 -0.33321 -0.33298 -0.33142 -0.33075 -0.00031 0.02965 0.03976 0.05490 0.06481 0.07048 0.08886 0.09489 0.10365 0.11360 0.12251 0.13031 0.13631 0.14398 0.14676 0.15399 0.15925 0.16265 0.16901 0.17511 0.18459 0.18779 0.19238 0.20138 0.20602 0.20981 0.21683 0.22284 0.22755 0.23912 0.24140 0.24896 0.25145 0.25745 0.26445 0.26646 0.27253 0.27359 0.28002 0.28471 0.29126 0.29497 0.30091 0.30520 0.33415 0.34675 0.35272 0.38659 0.40198 0.42744 0.43458 0.44785 0.46002 0.46314 0.48284 0.50269 0.50633 0.52617 0.52754 0.53972 0.54964 0.56181 0.56691 0.57780 0.58962 0.59705 0.61258 0.61535 0.63273 0.63917 0.64979 0.67411 0.68499 0.70109 0.88298 0.90445 0.91832 0.94121 0.95351 0.97093 0.97433 0.98229 0.98854 1.00184 1.01091 1.02082 1.02938 1.03780 1.05310 1.05430 1.06278 1.07097 1.08260 1.08617 1.09792 1.10235 1.10891 1.11974 1.12695 1.15106 1.15440 1.19447 1.20641 1.24694 1.26397 1.27340 1.28478 1.29066 1.29651 1.32202 1.33281 1.34304 1.35057 1.36315 1.38399 1.39024 1.40893 1.42425 1.43520 1.43618 1.44511 1.48170 1.51074 1.52306 1.54579 1.55660 1.56298 1.58083 1.58671 1.59739 1.60858 1.61104 1.63766 1.64230 1.66116 1.67134 1.71378 1.71641 1.73985 1.74411 1.75568 1.77810 1.79537 1.82132 1.82389 1.83710 1.87492 2.00384 2.01526 2.03263 2.03884 2.04662 2.05317 2.12088 2.19758 2.20228 2.22789 2.25389 2.27203 2.29191 2.32583 2.33964 2.37144 2.38155 2.39928 2.47572 2.48051 2.52944 2.54690 2.55964 2.57698 2.60055 2.63180 2.65154 2.68805 2.69456 2.71278 2.72768 2.73842 2.76099 2.80053 2.81366 2.82262 2.89985 2.91446 2.94996 3.06816 3.07082 3.07844 3.09001 3.09877 3.11303 3.12617 3.13349 3.13933 3.14064 3.16306 3.16440 3.17316 3.17893 3.18553 3.19747 3.28278 3.28639 3.29549 3.30870 3.31929 3.32506 3.32975 3.33815 3.34188 3.36774 3.47498 3.65404 3.67284 3.68628 3.70608 3.71259 3.72132 3.73861 3.74203 3.85663 3.88003 3.90297 3.90563 3.91734 3.93123 3.93235 3.93726 3.95091 3.95126 4.96713 4.98622 4.99496 5.00399 5.01159 5.03253 5.03456 5.05594 5.21758 5.37313 5.39022 5.41199 5.42039 5.45140 5.46539 5.47498 5.49263 5.59524 5.62887 5.64100 5.65384 5.65827 5.66722 5.68505 5.69848 5.71916 5.73442 49.85238 49.88943 49.89815 49.90860 49.91032 49.91943 49.92762 49.95113 49.99290 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.733542 0.388584 0.365643 0.515301 0.301832 0.373461 -0.782123 0.368972 -0.650620 0.429571 0.423824 0.489083 -0.591762 0.317912 -0.722172 0.403638 -0.715428 0.364929 -0.696086 0.372708 0.369751 -0.708689 0.387086 0.355556 -0.713319 0.393616 0.358944 0.333330 1.00000 9.04621412e-02 1.83357469e+00 -1.00369596e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2299 4.6605 -2.5511 5.3180 -27.3586 -32.1941 -66.0841 -4.1885 -9.7153 -2.1810 14.5203 9.6849 -24.2052 -4.1885 -9.7153 -2.1810 10.8205 38.1133 -17.3502 20.8276 24.6499 -10.9272 -5.0984 24.6805 -1.6711 14.4216 -1006.2782 -522.0439 -595.1516 -107.1876 -217.9190 -16.7930 2.5521 -1.4533 -17.8743 -242.1361 -307.3902 -180.3600 -33.8466 -3.6052 -1.2364 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7707277 4.902E-9 1.508E-5 9.4327141,0.3449068,-9.777621,-7.1577554,7.8368974,10.2773049 C01 [X(H19O9)] -1.1145258 -1.6760251 -0.5712769 -0.000016113 0.000013535 -0.000029634 0.000012637 0.000010752 0.000008036 0.000005127 0.000000880 -0.000002350 0.000007405 0.000006174 0.000008964 -0.000001645 -0.000008576 0.000006301 0.000011758 0.000003393 -0.000014470 0.000026158 -0.000020984 0.000001457 0.000009484 0.000015209 -0.000006676 -0.000009466 -0.000019952 0.000014324 0.000006210 0.000009956 0.000003647 -0.000008244 -0.000013468 0.000009779 0.000013792 -0.000002547 -0.000008573 0.000000078 0.000011229 0.000008280 0.000002844 -0.000002519 -0.000015693 -0.000031224 0.000009600 -0.000009791 0.000016860 -0.000024645 0.000019046 -0.000013064 0.000001468 -0.000007944 -0.000003074 0.000003982 -0.000002695 0.000007194 0.000008529 -0.000063158 0.000000475 -0.000015091 0.000034282 -0.000017613 0.000008102 0.000023412 -0.000025572 -0.000001819 0.000010697 0.000025817 0.000000266 0.000002976 0.000007811 0.000012225 -0.000001173 0.000009744 -0.000003337 0.000034668 -0.000029671 0.000006932 -0.000010088 -0.000005474 -0.000003337 -0.000011783 -0.000002235 -0.000005957 -0.000001842 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2066,-.9469,-.1531;-2.4749,-.0039,-.0895;-3.0083,-1.4725,-.0425;2.2119,.5337,.3499;-.471,2.1853,2.5614;.9468,-1.9568,-1.3295;-2.4179,1.7734,.1106;-3.1821,2.3597,.0532;1.3499,.9384,.7138;.817,.1404,1.07;-2.0818,1.8309,1.0349;.8091,1.2858,-.1;-1.2703,1.6432,2.5935;-.9414,.7338,2.5875;3.3857,-.3012,-.2838;2.8897,-1.1324,-.4665;1.5939,-2.3289,-.6885;1.7625,-3.2372,-.9676;.0817,-1.2074,1.4052;-.7878,-1.1466,.952;.6096,-1.79,.8214;-.3215,-.9926,-2.1428;-1.097,-1.089,-1.546;-.6238,-1.2508,-3.0224;-.0399,1.6586,-1.2913;-.9274,1.8106,-.899;-.1196,.7962,-1.7524;4.0509,-.5313,.3777; Gaussian 16 GINC-DEPAZ06 LAMSABHI Optimization basicity/ CONF6 water EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2066,-.9469,-.1531;-2.4749,-.0039,-.0895;-3.0083,-1.4725,-.0425;2.2119,.5337,.3499;-.471,2.1853,2.5614;.9468,-1.9568,-1.3295;-2.4179,1.7734,.1106;-3.1821,2.3597,.0532;1.3499,.9384,.7138;.817,.1404,1.07;-2.0818,1.8309,1.0349;.8091,1.2858,-.1;-1.2703,1.6432,2.5935;-.9414,.7338,2.5875;3.3857,-.3012,-.2838;2.8897,-1.1324,-.4665;1.5939,-2.3289,-.6885;1.7625,-3.2372,-.9676;.0817,-1.2074,1.4052;-.7878,-1.1466,.952;.6096,-1.79,.8214;-.3215,-.9926,-2.1428;-1.097,-1.089,-1.546;-.6238,-1.2508,-3.0224;-.0399,1.6586,-1.2913;-.9274,1.8106,-.899;-.1196,.7962,-1.7524;4.0509,-.5313,.3777; Optimization basicity/ CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/water/CONF6/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 1 2 4 4 5 6 6 7 7 7 9 9 10 11 12 13 15 15 16 17 19 19 22 22 22 25 25 2 3 20 23 7 9 15 13 17 22 8 11 26 10 12 19 13 25 14 16 28 17 18 20 21 23 24 27 26 27 0.9825 0.965 1.8095 1.7865 1.7894 1.0195 1.5736 0.9663 0.9839 1.7887 0.9649 0.9852 1.8007 1.0235 1.037 1.5715 1.7672 1.5097 0.9671 0.9851 0.9659 1.7776 0.9651 0.9824 0.9792 0.9833 0.9653 1.842 0.9822 0.9811 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 20 2 2 2 8 8 11 4 4 10 5 5 11 4 4 16 15 6 6 16 10 10 20 6 6 6 23 23 24 1 12 12 26 22 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 19 19 19 22 22 22 22 22 22 23 25 25 25 27 3 20 23 20 23 23 8 11 26 11 26 26 10 12 12 11 14 14 16 28 28 17 16 18 18 20 21 21 23 24 27 24 27 27 22 26 27 27 25 106.7638 106.2948 107.2439 121.418 124.1975 88.8789 124.8581 100.0103 89.0934 106.8936 127.5647 104.0317 104.7683 107.0854 105.2309 106.9154 104.2377 104.5146 98.4447 111.3673 105.8236 163.3639 107.8351 106.4021 122.836 105.2264 97.5209 103.8268 103.32 119.4821 110.4493 106.2471 93.0403 119.1628 162.7954 103.3645 101.5033 104.499 164.1704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 9 17 9 7 9 1 7 1 9 17 9 7 9 1 7 2 4 6 10 11 12 20 26 2 4 6 10 11 12 20 26 7 15 22 19 13 25 19 25 7 15 22 19 13 25 19 25 4 6 4 5 4 1 5 10 4 6 4 5 4 1 5 10 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 162.1734 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.2886 168.0229 188.867 170.0934 174.9178 180.7451 165.9687 181.0758 182.0405 189.0669 176.7137 187.1248 182.3652 190.9801 176.8454 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 3 3 3 20 20 20 23 23 23 2 2 3 3 23 23 2 3 20 2 2 8 8 26 26 2 2 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 16 16 16 18 18 18 4 28 15 15 6 24 27 6 23 24 12 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 15 15 16 16 22 22 22 22 22 22 25 25 7 7 7 7 7 7 7 7 7 19 19 19 19 19 19 23 23 23 13 13 13 13 13 13 25 25 25 25 25 25 15 15 15 15 19 19 19 19 25 25 25 25 22 22 22 22 22 22 16 16 17 17 23 23 23 27 27 27 27 27 8 11 26 8 11 26 8 11 26 10 21 10 21 10 21 22 22 22 5 14 5 14 5 14 12 27 12 27 12 27 16 28 16 28 20 21 20 21 26 27 26 27 23 24 27 23 24 27 17 17 6 18 1 1 1 25 25 25 22 22 -19.8653 99.8934 -156.6068 -150.519 -30.7603 72.7394 119.3113 -120.9299 -17.4302 -39.0345 -138.6256 -163.4554 96.9535 67.5803 -32.0108 64.2784 -170.5481 -42.4459 125.9243 17.426 -102.742 148.7598 36.2061 -72.2921 -82.3355 20.633 142.1696 -114.8619 17.1039 120.0723 27.7659 -81.5989 -81.202 169.4332 -126.236 -20.7577 -15.6957 89.7826 165.5998 58.212 55.8004 -51.5874 -123.105 118.6354 -26.7617 99.3195 -18.9401 -164.3372 11.9011 127.0469 53.8841 177.9864 71.4939 -161.9369 -40.3524 -58.4968 46.9318 157.4487 40.6577 -66.5761 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00029 0.00037 0.00042 0.00059 0.00118 0.00142 0.00145 0.00182 0.00279 0.00369 0.00397 0.00436 0.00452 0.00488 0.00515 0.00558 0.00689 0.00783 0.00826 0.00881 0.00905 0.00960 0.00988 0.01077 0.01130 0.01157 0.01227 0.01247 0.01301 0.01385 0.01426 0.01495 0.01590 0.01651 0.01735 0.01860 0.02056 0.02128 0.02207 0.02268 0.02430 0.02601 0.02826 0.03154 0.03250 0.03589 0.03904 0.04042 0.04723 0.05146 0.05355 0.05651 0.06105 0.06290 0.06900 0.07967 0.08336 0.10524 0.21583 0.31028 0.33673 0.35468 0.41063 0.42643 0.44053 0.44701 0.45267 0.45611 0.45644 0.46021 0.46662 0.52310 0.52414 0.52494 0.52674 0.52795 0.52821 0.52823 Angle between quadratic step and forces= 74.97 degrees. 1 2 3 0.00151108 0.00000393 0.00000000 0.00000617 0.00000123 0.00000123 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 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 1.85667 1.82353 3.41941 3.37599 3.38153 1.92663 2.97362 1.82610 1.85937 3.38022 1.82342 1.86169 3.40276 1.93422 1.95967 2.96976 3.33945 2.85286 1.82753 1.86150 1.82534 3.35926 1.82369 1.85645 1.85047 1.85822 1.82419 3.48090 1.85601 1.85407 1.86338 1.85519 1.87176 2.11914 2.16765 1.55123 2.17918 1.74551 1.55497 1.86565 2.22642 1.81570 1.82855 1.86899 1.83663 1.86603 1.81929 1.82412 1.71818 1.94373 1.84697 2.85124 1.88208 1.85707 2.14389 1.83655 1.70206 1.81212 1.80327 2.08536 1.92770 1.85436 1.62386 2.07978 2.84132 1.80405 1.77157 1.82385 2.86531 2.83046 2.97210 2.93255 3.29635 2.96869 3.05289 3.15460 2.89670 3.16037 3.17721 3.29984 3.08424 3.26594 3.18287 3.33323 3.08653 -0.34671 1.74347 -2.73330 -2.62705 -0.53687 1.26954 2.08238 -2.11063 -0.30421 -0.68128 -2.41947 -2.85283 1.69216 1.17950 -0.55869 1.12187 -2.97663 -0.74082 2.19779 0.30414 -1.79319 2.59635 0.63192 -1.26174 -1.43703 0.36011 2.48133 -2.00472 0.29852 2.09566 0.48461 -1.42417 -1.41724 2.95717 -2.20323 -0.36229 -0.27394 1.56700 2.89026 1.01599 0.97390 -0.90037 -2.14859 2.07058 -0.46708 1.73345 -0.33057 -2.86823 0.20771 2.21739 0.94046 3.10645 1.24780 -2.82633 -0.70428 -1.02096 0.81911 2.74800 0.70961 -1.16197 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00003 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00121 -0.00053 -0.00059 0.00006 -0.00050 -0.00000 -0.00000 0.00001 0.00000 0.00003 -0.00231 -0.00012 0.00018 0.00011 -0.00037 -0.00071 0.00001 0.00001 -0.00001 -0.00011 -0.00001 -0.00010 -0.00006 -0.00002 -0.00001 -0.00011 0.00017 0.00002 0.00007 -0.00119 0.00074 -0.00031 0.00057 -0.00006 0.00233 0.00105 -0.00008 0.00014 -0.00377 0.00123 -0.00006 -0.00030 -0.00029 0.00103 -0.00002 -0.00146 0.00107 0.00057 0.00019 -0.00112 -0.00098 0.00003 0.00020 0.00107 0.00044 0.00008 -0.00033 0.00028 0.00090 0.00007 -0.00026 -0.00085 0.00046 0.00017 0.00022 0.00005 -0.00024 -0.00015 -0.00025 -0.00021 0.00014 -0.00014 -0.00037 0.00033 0.00028 -0.00020 -0.00058 0.00108 -0.00016 0.00014 -0.00007 0.00141 0.00057 -0.00425 -0.00124 -0.00010 -0.00310 -0.00009 0.00105 -0.00285 0.00016 0.00130 -0.00087 -0.00133 0.00013 -0.00033 -0.00024 -0.00070 -0.00314 -0.00176 -0.00193 0.00262 0.00289 0.00624 0.00650 0.00248 0.00274 -0.00103 -0.00067 -0.00171 -0.00134 0.00002 0.00038 -0.00310 -0.00406 -0.00262 -0.00358 0.00060 0.00095 0.00012 0.00047 -0.00124 -0.00134 -0.00089 -0.00100 -0.00076 -0.00059 -0.00107 -0.00065 -0.00047 -0.00095 0.00982 0.01089 -0.00772 -0.00849 0.00278 0.00296 0.00197 0.00092 0.00060 0.00030 0.00008 -0.00019 -0.00002 -0.00001 0.00121 -0.00053 -0.00059 0.00006 -0.00050 -0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00231 -0.00012 0.00018 0.00011 -0.00037 -0.00071 0.00001 0.00001 -0.00001 -0.00011 -0.00001 -0.00010 -0.00006 -0.00002 -0.00001 -0.00011 0.00017 0.00002 0.00007 -0.00119 0.00074 -0.00031 0.00057 -0.00006 0.00233 0.00105 -0.00008 0.00014 -0.00377 0.00123 -0.00007 -0.00030 -0.00029 0.00103 -0.00001 -0.00146 0.00106 0.00057 0.00019 -0.00112 -0.00098 0.00003 0.00020 0.00107 0.00044 0.00008 -0.00033 0.00028 0.00090 0.00007 -0.00025 -0.00085 0.00046 0.00017 0.00022 0.00005 -0.00024 -0.00015 -0.00026 -0.00021 0.00015 -0.00014 -0.00037 0.00033 0.00028 -0.00020 -0.00058 0.00108 -0.00016 0.00014 -0.00008 0.00141 0.00057 -0.00426 -0.00124 -0.00010 -0.00310 -0.00008 0.00105 -0.00286 0.00016 0.00130 -0.00087 -0.00133 0.00013 -0.00033 -0.00024 -0.00070 -0.00314 -0.00176 -0.00193 0.00263 0.00289 0.00624 0.00650 0.00248 0.00274 -0.00103 -0.00067 -0.00171 -0.00134 0.00002 0.00038 -0.00310 -0.00406 -0.00263 -0.00358 0.00060 0.00095 0.00012 0.00047 -0.00124 -0.00134 -0.00089 -0.00100 -0.00076 -0.00058 -0.00107 -0.00065 -0.00047 -0.00095 0.00982 0.01089 -0.00772 -0.00849 0.00278 0.00296 0.00197 0.00092 0.00060 0.00030 0.00008 -0.00019 1.85664 1.82351 3.42063 3.37546 3.38094 1.92669 2.97312 1.82610 1.85936 3.38023 1.82342 1.86172 3.40045 1.93410 1.95985 2.96988 3.33908 2.85215 1.82755 1.86151 1.82533 3.35915 1.82368 1.85635 1.85041 1.85820 1.82417 3.48079 1.85618 1.85409 1.86345 1.85401 1.87250 2.11884 2.16823 1.55117 2.18151 1.74655 1.55489 1.86578 2.22265 1.81692 1.82849 1.86869 1.83634 1.86706 1.81928 1.82266 1.71925 1.94429 1.84716 2.85011 1.88109 1.85710 2.14409 1.83762 1.70250 1.81220 1.80294 2.08563 1.92860 1.85443 1.62361 2.07893 2.84178 1.80422 1.77179 1.82390 2.86508 2.83031 2.97184 2.93234 3.29650 2.96855 3.05252 3.15492 2.89698 3.16017 3.17663 3.30092 3.08408 3.26608 3.18280 3.33464 3.08710 -0.35097 1.74223 -2.73341 -2.63015 -0.53695 1.27060 2.07952 -2.11047 -0.30292 -0.68215 -2.42080 -2.85271 1.69183 1.17926 -0.55939 1.11873 -2.97839 -0.74275 2.20042 0.30703 -1.78695 2.60285 0.63439 -1.25899 -1.43806 0.35944 2.47962 -2.00606 0.29854 2.09604 0.48150 -1.42823 -1.41987 2.95358 -2.20264 -0.36134 -0.27382 1.56747 2.88902 1.01465 0.97301 -0.90137 -2.14935 2.06999 -0.46815 1.73281 -0.33104 -2.86918 0.21753 2.22828 0.93274 3.09796 1.25058 -2.82338 -0.70232 -1.02004 0.81972 2.74830 0.70969 -1.16216 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.007501 0.001511 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.986208e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 635.6765808185 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0288209782 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.982507 0.000000 0.964969 1.563136 0.000000 4.687057 4.738029 5.606178 0.000000 4.493504 3.979417 5.157264 3.849306 0.000000 3.513897 4.130308 4.187287 3.259351 5.857172 0.000000 2.741206 1.789431 3.302675 4.798912 3.156936 5.225819 0.000000 3.453625 2.471199 3.837264 5.702477 3.697526 6.131164 0.964911 0.000000 4.117583 4.020268 5.037655 1.019528 2.878203 3.566504 3.906030 4.795346 0.000000 3.438041 3.493127 4.297853 1.618364 2.839878 3.189465 3.748497 4.685253 1.023546 0.000000 3.023787 2.187573 3.596055 4.537444 2.247304 5.395321 0.985165 1.566551 3.560347 3.355874 0.000000 3.752605 3.528207 4.709948 1.654110 3.087234 3.470573 3.270408 4.135996 1.037014 1.637297 3.153171 0.000000 3.889615 3.370847 4.435807 4.288499 0.966333 5.767637 2.738312 3.259047 3.300832 2.989381 1.767160 3.421512 0.000000 3.454939 3.172155 4.007085 3.871761 1.526023 5.113478 3.065240 3.753284 2.966904 2.397265 2.216925 3.254474 0.967088 0.000000 5.630952 5.871375 6.504843 1.573572 5.399255 3.127775 6.175827 7.094331 2.583852 2.936998 6.014827 3.031661 5.808439 5.295198 0.000000 5.109339 5.495055 5.923019 1.975285 5.609857 2.280255 6.078485 7.023700 2.837744 2.877031 5.979301 3.211106 5.862948 5.242851 0.985063 0.000000 4.079231 4.724369 4.725534 3.107139 5.933270 0.983935 5.793235 6.733693 3.563884 3.129417 5.812465 3.745390 5.895153 5.151698 2.736049 1.777645 0.000000 4.654270 5.401925 5.170115 4.019572 6.844411 1.560678 6.613909 7.537600 4.520293 4.056342 6.668894 4.703055 6.760012 5.976510 3.423826 2.439628 0.965053 0.000000 2.780732 3.196742 3.422577 2.946677 3.626747 2.964507 4.099912 5.020437 2.586692 1.571532 3.748284 3.001799 3.371430 2.492638 3.819700 3.375464 2.815610 3.546101 0.000000 1.809475 2.288484 2.454742 3.490625 3.713809 2.978347 3.448440 4.339913 2.995654 2.060521 3.247647 3.094115 3.272701 2.496906 4.433972 3.941678 3.124334 3.815667 0.982392 0.000000 3.097008 3.678921 3.733125 2.861687 4.472012 2.183525 4.729573 5.673378 2.829137 1.957408 4.516702 3.217032 4.296729 3.448871 3.338363 2.700005 1.881178 2.573674 0.979229 1.543952 0.000000 2.741303 3.135441 3.443928 3.867973 5.679020 1.788734 4.138080 4.923740 3.831787 3.591911 4.600977 3.262245 5.502775 5.073551 4.204414 3.625135 2.751243 3.280554 3.577284 3.133586 3.207685 0.000000 1.786499 2.279814 2.461827 4.144490 5.290005 2.230914 3.561263 4.335707 3.899322 3.466749 4.019587 3.371037 4.962941 4.520306 4.723201 4.130576 3.084416 3.622959 3.180098 2.517793 3.001432 0.983330 0.000000 3.291004 3.685602 3.822954 4.753794 6.558207 2.414747 4.709678 5.388896 4.758991 4.556244 5.299557 4.126545 6.350783 5.959151 4.947539 4.346490 3.395227 3.723166 4.483678 3.979227 4.072698 0.965317 1.558822 0.000000 3.574735 3.183965 4.491601 3.004994 3.912421 3.747796 2.762886 3.488938 2.543781 2.935118 3.100080 1.509668 4.075066 4.088209 4.073147 4.129548 4.351168 5.227033 3.937030 3.668990 4.096150 2.798763 2.954944 3.435487 0.000000 3.129921 2.518430 3.980220 3.611877 3.510448 4.229745 1.800665 2.508382 2.923657 3.115938 2.252369 1.982217 3.513291 3.649039 4.841537 4.839306 4.851406 5.720112 3.928866 3.491560 4.276257 3.126001 2.975731 3.738111 0.982156 0.000000 3.154663 2.992181 4.051598 3.150313 4.545558 2.982432 3.115783 3.883772 2.874314 3.045150 3.562319 1.957673 4.574766 4.417484 3.955732 3.798582 3.719409 4.519523 3.745052 3.396355 3.720836 1.842014 2.133564 2.461258 0.981130 1.552340 0.000000 6.293718 6.563785 7.134047 2.125260 5.709356 3.818673 6.872293 7.796138 3.093333 3.374749 6.604720 3.746915 6.160704 5.604202 0.965930 1.556366 3.225678 3.790584 4.155415 4.911394 3.691051 5.067885 5.523853 5.825077 4.931139 5.647811 4.867483 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2779,1.7853,-.9775;-1.9886,1.4117,-.4113;-1.7009,2.4102,-1.579;1.4512,-1.6917,.5815;-2.1943,-2.5608,-.2971;2.139,1.3797,-.2649;-2.8903,.3488,.7109;-3.7935,.505,1.0125;.4406,-1.6743,.4481;.3051,-1.2224,-.4603;-2.9044,-.4836,.1842;.0529,-1.0098,1.1434;-2.585,-1.8761,-.856;-1.8578,-1.5909,-1.4262;3.0085,-1.4793,.6585;3.0715,-.6683,.1029;2.6747,.7864,-.8386;3.347,1.3414,-1.2523;.286,-.3693,-1.78;-.3282,.3752,-1.597;1.1744,.0317,-1.6862;.8466,2.1262,.7211;.0928,2.1933,.0932;.9764,3.0117,1.0828;-.4934,.0626,2.0549;-1.4059,.2023,1.7195;.004,.8511,1.7494;3.482,-2.1679,.1741; 0.9619899 0.6064888 0.5328805 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.76D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.770727743168 -688.770727743 1 6.863464878738e+02 -2.884223885107e+03 8.734481915559e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8527 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818836. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.74D+01 1.31D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.11D+00 1.62D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.04D-02 1.18D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.72D-05 4.66D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.64D-08 1.79D-05. 46 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.73D-11 4.96D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.14D-14 2.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 470 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.128 -1.513 96.240 -1.402 -0.266 93.703 93.906 -1.333 90.480 -1.866 -0.742 87.051 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9064.900S Tue Aug 1 13:11:56 2023 -19.17627 -19.14067 -19.13778 -19.13655 -19.13620 -19.13519 -19.13468 -19.13104 -19.13032 -1.08179 -1.03703 -1.03206 -1.02823 -1.02408 -1.02141 -1.01656 -1.01020 -1.00674 -0.57202 -0.56696 -0.55633 -0.55368 -0.54928 -0.54312 -0.53975 -0.53531 -0.53437 -0.52956 -0.44526 -0.44223 -0.42451 -0.42227 -0.41695 -0.40675 -0.39959 -0.39413 -0.37980 -0.34158 -0.33876 -0.33611 -0.33504 -0.33321 -0.33298 -0.33142 -0.33075 -0.00031 0.02965 0.03976 0.05490 0.06481 0.07048 0.08886 0.09489 0.10365 0.11360 0.12251 0.13031 0.13631 0.14398 0.14676 0.15399 0.15925 0.16265 0.16901 0.17511 0.18459 0.18779 0.19238 0.20138 0.20602 0.20981 0.21683 0.22284 0.22755 0.23912 0.24140 0.24896 0.25145 0.25745 0.26445 0.26646 0.27253 0.27359 0.28002 0.28471 0.29126 0.29497 0.30091 0.30520 0.33415 0.34675 0.35272 0.38659 0.40198 0.42744 0.43458 0.44785 0.46002 0.46314 0.48284 0.50269 0.50633 0.52617 0.52754 0.53972 0.54964 0.56181 0.56691 0.57780 0.58962 0.59705 0.61258 0.61535 0.63273 0.63917 0.64979 0.67411 0.68499 0.70109 0.88298 0.90445 0.91832 0.94121 0.95351 0.97093 0.97433 0.98229 0.98854 1.00184 1.01091 1.02082 1.02938 1.03780 1.05310 1.05430 1.06278 1.07097 1.08260 1.08617 1.09792 1.10235 1.10891 1.11974 1.12695 1.15106 1.15440 1.19447 1.20641 1.24694 1.26397 1.27340 1.28478 1.29066 1.29651 1.32202 1.33281 1.34304 1.35057 1.36315 1.38399 1.39024 1.40893 1.42425 1.43520 1.43618 1.44511 1.48170 1.51074 1.52306 1.54579 1.55660 1.56298 1.58083 1.58671 1.59739 1.60858 1.61104 1.63766 1.64230 1.66116 1.67134 1.71378 1.71641 1.73985 1.74411 1.75568 1.77810 1.79537 1.82132 1.82389 1.83710 1.87492 2.00384 2.01526 2.03263 2.03884 2.04662 2.05317 2.12088 2.19758 2.20228 2.22789 2.25389 2.27203 2.29191 2.32583 2.33964 2.37144 2.38155 2.39928 2.47572 2.48051 2.52944 2.54690 2.55964 2.57698 2.60055 2.63180 2.65154 2.68805 2.69456 2.71278 2.72768 2.73842 2.76099 2.80053 2.81366 2.82262 2.89985 2.91446 2.94996 3.06816 3.07082 3.07844 3.09001 3.09877 3.11303 3.12617 3.13349 3.13933 3.14064 3.16306 3.16440 3.17316 3.17893 3.18553 3.19747 3.28278 3.28639 3.29549 3.30870 3.31929 3.32506 3.32975 3.33815 3.34188 3.36774 3.47498 3.65404 3.67284 3.68628 3.70608 3.71259 3.72132 3.73861 3.74203 3.85663 3.88003 3.90297 3.90563 3.91734 3.93123 3.93235 3.93726 3.95091 3.95126 4.96713 4.98622 4.99496 5.00399 5.01159 5.03253 5.03456 5.05594 5.21758 5.37313 5.39022 5.41199 5.42039 5.45140 5.46539 5.47498 5.49263 5.59524 5.62887 5.64100 5.65384 5.65827 5.66722 5.68505 5.69848 5.71916 5.73442 49.85238 49.88943 49.89815 49.90860 49.91032 49.91943 49.92762 49.95113 49.99290 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.733542 0.388584 0.365643 0.515301 0.301832 0.373461 -0.782123 0.368972 -0.650620 0.429571 0.423824 0.489083 -0.591762 0.317912 -0.722172 0.403638 -0.715428 0.364930 -0.696086 0.372708 0.369751 -0.708689 0.387086 0.355556 -0.713319 0.393616 0.358944 0.333329 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.020685 0.010674 0.783335 0.027982 0.014795 0.022962 0.046372 0.033954 0.039240 1.00000 9.04622359e-02 1.83357461e+00 -1.00369596e+00 1.00127826e+02 -1.51344341e+00 9.62403553e+01 -1.40156983e+00 -2.65869015e-01 9.37027251e+01 -22.6956 -8.6296 0.0009 0.0010 0.0013 14.0149 32.6792 48.2881 62.7385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.1186 47.1048 62.2876 65.8282 71.4539 81.9821 90.6060 96.2464 111.8675 169.9065 171.6967 185.1165 189.3302 203.2102 208.9675 212.3515 230.3378 236.6407 245.6276 260.3448 268.3032 274.6536 283.2413 296.2460 319.7249 323.9565 326.5705 343.9651 384.7085 414.1822 430.8571 457.7073 498.4040 513.6887 547.0357 566.1948 635.9968 645.2911 687.0747 714.3425 719.3756 772.6270 806.5810 807.2470 834.2063 933.5323 975.0218 1017.2079 1404.5597 1589.7857 1594.3406 1603.6727 1611.2372 1611.9272 1619.2722 1653.0903 1661.5746 1726.5331 1788.5983 2399.6836 2647.5756 2826.1910 3375.1602 3383.3714 3414.0704 3430.8418 3441.7223 3470.5771 3497.8713 3511.3022 3547.2472 3774.2465 3819.4511 3830.0046 3834.0660 3834.3062 3835.7878 3849.3103 5.2638 5.5920 5.6652 5.5015 3.3612 5.5642 5.7105 6.3903 6.2313 3.0936 2.6287 3.0656 3.9812 4.0235 4.0100 2.0062 2.6498 3.6287 4.2414 1.9615 2.1123 1.8352 3.1843 1.4179 1.2618 1.1326 2.5623 1.3206 1.1090 1.1236 1.1260 1.0840 1.0792 1.0663 1.0442 1.0448 1.0320 1.0470 1.0332 1.0434 1.0408 1.0623 1.0661 1.0313 1.0331 1.0534 1.0421 1.0387 1.0976 1.0771 1.0764 1.0754 1.0732 1.0763 1.0703 1.0680 1.0693 1.0401 1.0442 1.1145 1.1079 1.0373 1.0649 1.0647 1.0657 1.0671 1.0605 1.0544 1.0663 1.0720 1.0702 1.0463 1.0670 1.0674 1.0673 1.0676 1.0684 1.0811 0.0032 0.0073 0.0129 0.0140 0.0101 0.0220 0.0276 0.0349 0.0459 0.0526 0.0457 0.0619 0.0841 0.0979 0.1032 0.0533 0.0828 0.1197 0.1508 0.0783 0.0896 0.0816 0.1505 0.0733 0.0760 0.0700 0.1610 0.0921 0.0967 0.1136 0.1232 0.1338 0.1580 0.1658 0.1841 0.1973 0.2459 0.2569 0.2874 0.3137 0.3174 0.3736 0.4086 0.3959 0.4236 0.5409 0.5837 0.6332 1.2757 1.6039 1.6121 1.6295 1.6415 1.6477 1.6534 1.7196 1.7394 1.8268 1.9682 3.7814 4.5756 4.8818 7.1477 7.1811 7.3190 7.4004 7.4013 7.4830 7.6863 7.7869 7.9342 8.7816 9.1708 9.2250 9.2438 9.2481 9.2615 9.4378 2.9896 4.6059 3.8812 5.5387 16.8159 1.7624 1.3315 2.8729 1.5914 23.5378 21.6723 4.8444 16.5095 72.3146 105.4072 95.1231 47.4822 25.6155 128.6475 157.7744 31.8509 185.7027 183.9738 128.9555 67.6232 65.7344 83.8221 221.7143 240.8321 154.8828 75.6001 192.4427 133.0876 55.6536 110.5081 115.5861 263.2064 308.9347 519.2903 218.9618 169.1195 112.3804 124.0137 11.4387 302.2267 249.0806 171.6246 135.3397 574.0116 238.1991 163.1251 158.9246 102.7056 127.6869 13.8636 113.7717 87.9619 58.8864 104.6933 3298.1099 2763.1096 1434.3162 890.9028 1606.4322 466.0309 203.3356 1472.8796 1401.6041 728.8749 1003.8630 791.6648 81.8853 145.2665 141.2660 49.6480 236.2118 163.8283 207.4521 0.05 0.10 -0.03 0.03 0.06 -0.08 0.07 0.11 -0.03 -0.06 -0.03 -0.11 0.25 0.04 0.54 0.01 0.01 0.10 -0.01 0.08 -0.14 -0.02 0.09 -0.17 -0.05 0.03 -0.13 -0.01 0.08 -0.12 0.02 0.01 -0.03 -0.05 -0.00 -0.11 0.07 -0.24 0.33 -0.02 -0.29 0.18 -0.04 -0.10 -0.08 -0.02 -0.05 -0.00 0.02 0.03 0.10 0.05 0.03 0.16 0.02 0.11 -0.06 0.02 0.11 -0.06 0.02 0.10 -0.03 -0.01 0.02 0.07 0.01 0.05 0.04 -0.01 0.00 0.10 -0.06 -0.03 -0.06 -0.05 0.01 -0.07 -0.04 -0.02 -0.01 -0.07 -0.07 -0.15 0.13 0.06 0.08 0.08 0.06 0.02 0.19 0.11 0.09 0.04 0.11 0.02 -0.06 0.02 0.13 0.03 -0.04 -0.14 -0.05 0.07 -0.10 -0.05 0.10 -0.13 0.04 -0.03 -0.02 0.01 -0.04 -0.03 -0.05 0.06 -0.07 -0.06 -0.08 -0.03 -0.04 -0.03 0.06 -0.03 -0.09 0.05 0.00 0.28 0.14 0.02 0.16 -0.04 -0.03 0.00 -0.24 -0.07 0.02 -0.27 -0.07 -0.05 -0.03 -0.03 -0.03 0.01 -0.05 -0.06 -0.10 0.12 -0.18 0.12 0.12 -0.09 0.13 0.17 -0.21 0.17 -0.12 -0.12 -0.01 -0.09 -0.06 -0.05 -0.06 -0.14 0.05 0.13 0.20 0.37 -0.12 -0.11 -0.04 -0.09 -0.05 0.04 -0.14 -0.10 -0.02 0.02 -0.00 -0.11 -0.15 0.07 0.09 0.05 -0.03 0.01 -0.08 0.06 0.18 -0.05 0.06 0.26 0.04 -0.01 -0.21 0.10 0.05 -0.19 -0.12 0.07 0.17 -0.01 -0.05 -0.19 -0.08 0.12 0.11 -0.06 0.08 0.13 0.01 0.06 0.21 0.07 0.03 0.19 0.13 -0.02 0.07 0.17 -0.00 0.15 0.11 0.10 -0.14 0.06 0.05 -0.10 0.09 0.12 -0.09 -0.05 -0.07 -0.12 -0.06 -0.10 -0.11 -0.08 -0.07 -0.11 0.04 -0.12 -0.10 0.01 -0.08 -0.01 0.02 -0.10 -0.10 0.15 0.06 0.35 0.08 -0.11 -0.16 0.05 0.00 -0.12 0.14 -0.11 -0.20 0.10 -0.05 0.02 -0.25 0.07 0.09 -0.09 0.11 0.09 0.00 0.19 -0.02 0.02 0.26 -0.00 0.09 -0.11 0.05 0.06 -0.13 0.05 -0.06 0.17 0.01 0.05 -0.12 0.04 -0.12 0.14 0.08 -0.05 0.03 0.11 0.11 0.02 -0.17 0.01 0.09 -0.08 -0.07 0.15 0.07 -0.11 0.19 0.06 0.10 -0.15 0.05 0.05 -0.18 -0.02 0.06 -0.09 0.09 -0.14 -0.02 0.10 -0.08 -0.05 0.02 -0.22 -0.01 0.12 -0.03 -0.12 -0.00 -0.03 -0.09 -0.01 -0.04 -0.10 0.03 0.06 0.10 -0.33 -0.05 -0.04 -0.01 -0.07 0.02 0.01 -0.02 -0.02 -0.01 -0.02 0.01 0.04 0.68 0.38 0.08 0.00 -0.04 -0.04 -0.11 0.07 0.04 -0.14 0.02 -0.02 -0.02 0.01 0.04 -0.02 -0.00 0.04 -0.02 0.08 0.02 -0.05 -0.01 0.03 0.30 0.12 0.03 0.06 0.30 -0.17 -0.02 -0.03 -0.05 -0.01 -0.04 -0.07 0.01 -0.02 -0.06 -0.01 -0.00 -0.06 0.01 -0.01 0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.03 -0.10 -0.02 -0.03 -0.09 -0.02 -0.02 -0.11 -0.02 -0.09 -0.02 0.04 -0.09 -0.00 0.05 -0.08 -0.03 0.03 -0.08 -0.05 -0.07 0.01 0.12 -0.14 0.05 0.11 -0.10 -0.02 0.15 -0.09 -0.05 -0.08 -0.07 0.29 0.12 -0.02 -0.19 -0.04 0.04 0.27 0.04 0.02 0.28 0.00 0.08 -0.05 -0.08 -0.06 -0.08 -0.08 -0.05 0.26 0.05 0.00 0.00 -0.06 -0.03 0.13 0.04 0.00 -0.01 0.04 -0.17 -0.09 0.05 0.15 -0.10 0.03 0.12 -0.21 -0.05 0.04 -0.22 -0.06 0.01 -0.11 -0.04 -0.09 -0.10 -0.02 -0.11 -0.11 -0.05 -0.04 -0.13 0.03 0.04 -0.09 0.06 0.00 -0.11 0.02 0.05 0.17 -0.11 0.05 0.16 -0.08 0.09 0.14 -0.09 0.04 0.07 0.08 0.25 -0.06 0.01 -0.16 -0.02 -0.02 -0.13 -0.08 0.07 -0.08 -0.03 0.15 0.02 -0.25 -0.18 -0.06 0.05 -0.06 -0.03 0.15 -0.01 -0.02 0.13 0.04 -0.11 -0.03 0.20 0.03 -0.03 0.24 0.05 0.14 -0.03 0.00 -0.03 0.10 0.11 -0.08 -0.04 -0.01 0.02 -0.11 0.08 -0.02 0.01 -0.05 0.04 -0.01 -0.07 0.13 0.03 -0.04 0.13 0.10 0.06 0.04 0.09 -0.02 0.04 0.12 -0.12 0.04 0.09 -0.07 -0.08 -0.26 -0.03 -0.05 -0.21 -0.06 -0.04 -0.26 -0.05 -0.04 -0.02 0.31 -0.03 -0.03 0.26 -0.04 -0.03 0.26 -0.12 -0.06 -0.06 -0.18 0.27 -0.04 -0.18 0.23 -0.07 -0.18 0.24 -0.07 0.20 -0.03 0.05 -0.13 -0.03 0.04 -0.03 -0.13 -0.00 -0.03 0.06 -0.10 0.00 -0.03 0.05 0.20 -0.06 0.07 0.11 -0.02 0.11 -0.03 0.05 -0.09 0.14 -0.10 0.08 -0.01 0.01 -0.00 0.08 -0.04 0.09 0.25 -0.08 0.05 0.21 -0.08 0.04 0.02 -0.12 0.03 -0.06 -0.08 -0.05 -0.14 0.10 0.18 -0.12 0.11 0.17 -0.12 0.08 0.09 -0.07 -0.09 -0.11 -0.08 0.03 -0.09 -0.00 -0.14 -0.02 -0.03 -0.07 -0.08 -0.02 -0.10 -0.13 -0.04 -0.07 -0.11 0.22 -0.08 0.02 0.06 -0.09 0.03 0.05 -0.08 0.03 0.07 -0.04 0.07 0.13 0.17 -0.02 -0.11 -0.03 -0.02 -0.17 -0.20 0.09 -0.07 0.01 0.01 -0.09 0.06 -0.09 0.14 0.27 -0.05 0.12 0.18 -0.09 -0.05 0.01 0.00 0.09 0.23 -0.05 0.00 0.04 -0.01 0.07 -0.01 0.05 0.23 -0.11 0.05 0.21 -0.12 0.04 -0.20 -0.18 0.03 -0.28 -0.14 -0.03 -0.04 -0.03 -0.24 -0.04 -0.04 -0.18 -0.04 -0.02 -0.22 -0.05 0.03 0.14 -0.02 -0.00 0.11 0.01 0.07 0.02 -0.05 0.07 0.05 -0.05 0.04 0.05 -0.09 0.13 0.14 0.09 -0.16 -0.02 0.02 0.07 0.03 0.01 0.09 0.02 0.06 0.19 0.13 0.06 0.09 0.03 0.01 -0.01 -0.01 -0.05 -0.06 0.11 0.00 -0.02 0.03 0.04 -0.11 0.19 0.04 0.01 0.09 -0.04 -0.13 0.07 0.00 -0.01 0.02 0.00 0.08 0.04 0.00 -0.00 -0.00 -0.01 -0.01 -0.03 -0.03 0.11 -0.08 -0.11 0.19 -0.01 0.07 -0.02 0.17 0.32 -0.04 0.56 -0.11 -0.11 -0.16 -0.06 -0.09 -0.12 -0.10 -0.14 -0.18 0.00 -0.11 -0.04 0.00 -0.05 -0.04 0.06 -0.12 -0.02 -0.01 0.05 -0.07 -0.01 0.03 -0.09 -0.00 0.04 -0.09 -0.09 0.17 -0.22 0.01 0.12 -0.09 0.00 0.17 -0.09 0.04 0.19 -0.04 -0.05 0.01 0.09 -0.10 -0.11 -0.05 0.03 0.02 -0.03 0.03 -0.08 0.12 0.15 -0.35 0.61 -0.04 0.02 0.06 0.02 -0.02 0.05 0.01 -0.06 0.11 -0.07 0.08 0.03 0.01 -0.00 0.02 0.06 -0.01 0.09 0.00 -0.05 0.01 0.04 -0.09 -0.03 -0.02 0.02 -0.08 -0.14 0.05 -0.24 0.13 -0.02 -0.04 0.10 -0.04 -0.10 0.11 -0.01 0.05 -0.02 -0.02 0.07 0.03 0.05 0.03 -0.02 -0.05 0.15 -0.11 0.01 -0.11 -0.10 -0.01 -0.18 -0.09 0.02 -0.07 -0.06 -0.10 0.03 -0.01 0.09 0.16 0.01 -0.01 0.13 -0.00 0.34 0.41 -0.01 -0.04 0.04 -0.19 -0.12 0.00 -0.14 0.03 -0.01 -0.03 0.03 -0.04 -0.11 0.16 -0.34 -0.01 -0.03 0.03 0.05 -0.06 0.02 0.01 0.02 -0.03 0.01 0.01 0.01 0.01 -0.00 0.00 0.12 -0.11 0.10 -0.03 -0.02 0.01 -0.03 -0.02 0.01 -0.11 0.03 0.00 -0.27 0.08 -0.19 0.20 -0.04 -0.06 0.15 -0.08 -0.11 0.17 -0.00 0.10 -0.08 -0.10 -0.11 -0.13 -0.12 -0.07 -0.09 -0.11 -0.09 0.09 0.05 0.01 0.07 0.05 0.10 0.07 0.03 -0.08 -0.03 -0.02 0.01 -0.03 -0.06 -0.03 -0.02 -0.06 -0.01 -0.06 -0.18 -0.13 -0.07 -0.03 0.01 0.13 0.09 0.02 0.08 -0.01 0.01 -0.03 0.03 -0.01 -0.06 0.11 -0.13 -0.05 0.03 0.03 -0.04 -0.01 0.01 -0.04 0.02 0.00 0.02 0.14 0.01 -0.02 -0.04 -0.03 -0.09 0.05 -0.07 0.02 -0.04 0.04 0.06 -0.08 0.01 0.06 0.06 -0.06 0.01 0.12 -0.06 -0.07 0.02 0.03 -0.06 0.03 0.06 -0.06 0.02 -0.00 -0.10 -0.17 0.18 -0.00 -0.01 0.08 -0.20 -0.29 0.50 0.20 0.17 -0.16 0.16 0.14 -0.04 0.19 0.15 -0.29 0.05 -0.07 0.11 -0.07 0.07 0.05 -0.03 -0.01 0.05 -0.11 0.16 0.17 0.06 -0.01 0.05 -0.18 -0.10 -0.01 0.21 0.02 -0.17 -0.02 0.01 -0.04 -0.09 0.09 -0.29 0.04 -0.04 0.06 0.01 -0.13 0.06 0.05 0.01 -0.05 0.02 -0.02 0.04 0.02 0.04 0.02 0.11 -0.10 0.06 -0.03 -0.08 0.04 0.08 -0.13 -0.01 0.22 0.03 -0.14 0.32 0.02 0.00 -0.05 -0.11 -0.15 -0.00 -0.09 -0.11 -0.03 -0.14 -0.22 -0.13 0.17 0.08 -0.13 0.08 0.07 -0.29 0.18 0.11 0.01 -0.06 0.06 -0.00 -0.07 0.10 -0.04 -0.02 0.08 -0.05 -0.17 0.14 0.00 -0.12 0.11 0.02 -0.20 0.09 -0.04 -0.20 0.05 -0.03 0.01 0.05 -0.45 -0.27 -0.10 -0.03 -0.01 -0.01 0.20 -0.10 -0.12 0.17 -0.10 -0.20 -0.02 0.02 0.03 0.01 0.01 0.04 0.28 -0.14 -0.10 -0.06 0.05 0.01 0.06 0.22 0.14 0.25 -0.12 0.22 -0.02 -0.01 -0.00 -0.03 -0.02 -0.00 -0.01 0.01 -0.01 -0.00 0.02 0.02 -0.06 0.07 0.02 -0.03 0.08 0.10 -0.04 0.04 -0.01 -0.04 -0.04 -0.02 -0.05 -0.05 -0.02 -0.05 -0.05 -0.00 -0.10 0.01 -0.13 -0.09 -0.00 -0.19 -0.08 0.01 -0.11 -0.07 -0.03 -0.04 0.05 -0.02 0.09 0.03 -0.00 0.08 0.11 0.12 0.19 -0.06 0.01 -0.01 0.46 0.43 0.16 -0.04 0.04 -0.03 0.09 -0.01 -0.02 0.16 -0.01 0.18 -0.04 0.04 -0.01 -0.05 0.03 -0.03 -0.02 0.01 -0.06 -0.04 0.05 -0.00 -0.08 -0.02 -0.01 -0.36 0.20 -0.26 0.08 -0.06 0.05 0.11 -0.06 0.06 0.04 0.08 -0.00 -0.08 0.17 -0.08 -0.03 -0.05 0.01 -0.04 -0.05 -0.00 -0.04 -0.03 -0.02 -0.05 -0.01 -0.07 -0.09 -0.08 -0.06 -0.07 0.02 -0.15 -0.06 -0.01 -0.02 -0.04 -0.03 -0.07 -0.05 -0.00 0.02 0.06 -0.06 0.03 0.11 -0.05 0.03 0.03 0.08 0.01 0.24 -0.01 -0.02 -0.01 -0.02 0.02 -0.34 -0.46 -0.22 -0.08 0.06 -0.02 -0.02 0.14 0.08 0.02 0.04 0.27 -0.01 -0.00 -0.00 0.01 0.01 0.01 -0.03 0.10 0.15 -0.02 -0.01 0.00 0.10 -0.09 -0.07 0.34 -0.23 0.17 -0.00 -0.08 0.05 0.04 -0.07 0.07 0.00 0.12 -0.01 -0.07 0.21 -0.01 -0.12 0.03 -0.00 -0.09 0.05 0.07 -0.11 0.01 -0.06 -0.03 -0.02 -0.08 -0.04 -0.07 -0.07 -0.02 0.00 -0.14 -0.02 -0.02 -0.01 -0.02 0.01 -0.00 -0.01 -0.03 0.00 -0.03 -0.09 0.03 -0.04 0.06 -0.10 -0.01 0.01 -0.09 -0.11 0.01 -0.10 -0.01 -0.03 -0.02 -0.07 -0.00 -0.01 -0.11 0.12 0.08 -0.08 -0.12 -0.02 -0.19 -0.13 -0.34 -0.01 -0.02 -0.00 -0.04 -0.05 -0.01 0.07 -0.10 -0.08 0.01 -0.01 -0.00 -0.00 0.10 0.07 -0.02 -0.02 -0.02 0.03 -0.10 0.07 0.12 -0.09 0.12 -0.02 0.21 0.06 -0.32 0.39 -0.18 -0.08 -0.08 -0.07 -0.11 -0.09 -0.11 -0.11 -0.02 -0.00 0.18 -0.05 -0.02 0.17 0.05 0.02 0.35 -0.05 -0.07 0.04 -0.00 0.05 0.03 0.01 0.08 0.05 -0.01 0.05 0.03 -0.10 0.07 0.26 0.09 -0.05 0.18 0.13 -0.13 0.38 0.17 -0.05 -0.05 -0.05 -0.09 -0.09 -0.04 -0.04 0.00 -0.04 -0.06 -0.14 -0.18 0.06 -0.25 -0.28 -0.24 -0.03 0.00 -0.11 -0.01 0.12 -0.10 0.07 -0.13 -0.04 0.02 -0.05 -0.07 -0.00 0.10 0.07 -0.01 -0.02 -0.00 0.03 0.02 -0.00 -0.02 0.03 0.00 0.02 -0.04 -0.03 0.21 -0.09 0.20 -0.05 -0.01 0.12 0.02 0.06 0.07 -0.01 -0.05 -0.06 -0.16 -0.00 -0.06 -0.11 -0.00 -0.12 -0.24 -0.03 0.03 0.05 0.04 0.05 0.01 -0.04 0.15 -0.03 0.04 -0.09 0.12 0.07 0.01 0.02 -0.05 0.01 -0.11 0.08 -0.08 0.22 0.06 -0.02 0.16 0.03 -0.02 0.04 0.13 0.10 -0.01 -0.01 0.01 -0.06 -0.01 -0.12 0.12 -0.44 0.63 0.12 -0.02 0.02 0.05 -0.03 0.05 -0.07 -0.05 -0.07 0.14 -0.04 0.03 -0.02 0.03 0.02 -0.02 0.09 0.05 -0.12 -0.02 -0.01 0.01 -0.06 -0.05 0.00 0.00 0.00 -0.14 0.05 -0.15 -0.01 0.05 -0.03 -0.02 0.03 0.03 -0.01 0.05 0.02 -0.02 -0.01 0.00 -0.04 -0.09 0.01 -0.05 0.03 -0.08 0.06 0.02 0.05 0.11 -0.02 -0.10 0.08 0.01 0.06 -0.07 -0.09 0.15 0.09 0.00 -0.03 0.17 -0.08 0.01 -0.04 -0.14 -0.08 0.12 0.09 0.06 0.13 0.18 0.12 0.00 -0.01 0.01 0.01 -0.05 0.08 -0.10 0.33 -0.44 0.08 -0.01 0.11 -0.01 -0.09 0.13 -0.06 0.00 0.00 0.02 0.00 0.09 -0.04 -0.03 -0.01 -0.06 0.12 0.03 -0.07 0.01 -0.02 0.07 -0.04 -0.08 0.02 -0.02 0.04 -0.33 0.07 -0.41 -0.03 0.11 -0.06 -0.01 0.12 -0.01 -0.02 0.05 0.08 -0.03 0.01 -0.04 0.01 0.07 -0.07 -0.04 -0.03 0.07 -0.02 -0.05 -0.05 -0.05 -0.08 0.04 -0.07 -0.03 -0.09 -0.14 -0.11 0.08 0.02 0.00 -0.01 0.03 -0.03 -0.02 -0.01 -0.13 -0.11 0.01 -0.05 0.12 0.07 0.18 0.15 -0.06 0.05 -0.04 -0.02 -0.02 -0.01 -0.01 0.04 -0.02 0.02 -0.00 0.09 0.06 -0.01 0.11 -0.08 -0.00 -0.03 0.01 0.03 0.09 -0.03 -0.00 -0.01 -0.01 0.09 0.06 0.01 -0.06 0.05 -0.16 0.01 0.14 -0.11 0.06 -0.10 0.49 -0.12 0.63 0.03 0.08 -0.04 0.05 0.09 0.02 0.04 0.07 -0.14 0.02 -0.00 -0.03 0.01 0.04 -0.02 0.06 -0.02 -0.01 0.03 -0.05 -0.01 0.02 -0.06 0.00 0.01 -0.04 -0.00 -0.10 0.03 -0.19 -0.01 0.07 0.05 0.04 -0.02 0.06 -0.19 -0.41 -0.32 0.24 0.04 -0.09 0.04 0.09 0.07 -0.08 -0.03 0.01 0.07 -0.00 0.07 0.03 0.16 -0.14 0.20 -0.01 -0.13 0.17 0.03 -0.14 0.04 0.04 0.01 0.15 -0.14 -0.17 -0.01 -0.01 -0.02 -0.02 -0.05 -0.06 -0.14 -0.06 0.01 -0.00 -0.08 -0.01 -0.03 0.05 -0.03 0.12 0.09 0.27 0.02 -0.10 0.06 0.01 -0.11 0.12 0.01 -0.04 -0.11 -0.02 -0.04 0.00 0.01 0.15 -0.01 0.12 -0.11 0.11 -0.10 0.12 0.02 -0.09 0.05 -0.03 -0.11 0.09 -0.08 -0.06 -0.11 0.16 -0.02 -0.06 -0.08 0.02 -0.00 0.01 0.10 0.66 0.59 0.08 0.00 -0.02 0.01 0.02 0.02 0.03 0.02 0.02 0.02 -0.01 0.03 -0.03 0.12 -0.18 0.06 -0.01 -0.01 0.03 0.02 -0.00 0.01 0.01 0.00 0.05 -0.03 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.04 -0.02 0.01 -0.02 -0.02 0.00 -0.02 0.01 -0.02 0.11 -0.04 0.12 -0.02 0.02 0.05 -0.06 0.01 -0.09 -0.04 0.06 0.02 0.03 -0.00 0.04 0.02 -0.18 0.02 -0.06 0.08 -0.13 -0.02 0.03 -0.03 -0.01 0.04 -0.05 -0.00 0.03 0.02 -0.02 -0.03 0.04 -0.01 -0.00 0.00 -0.02 0.07 0.03 0.01 -0.00 -0.01 -0.02 0.04 0.01 -0.25 0.42 0.62 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.02 -0.08 0.00 -0.01 0.07 -0.01 0.02 0.07 -0.02 0.01 0.12 -0.19 -0.02 0.08 -0.00 0.02 0.01 -0.06 0.30 -0.40 0.10 -0.02 0.01 -0.00 -0.01 0.01 0.01 0.01 -0.00 0.01 -0.04 0.01 -0.05 -0.01 -0.04 0.04 -0.01 -0.04 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 0.02 -0.04 0.03 -0.05 -0.03 0.02 -0.05 -0.00 0.01 -0.02 0.01 -0.10 -0.01 -0.06 -0.00 -0.01 -0.00 -0.00 0.01 0.01 0.01 0.04 0.05 0.03 0.07 0.01 0.01 -0.02 -0.03 0.13 0.19 -0.06 0.00 0.01 -0.01 0.01 -0.04 0.04 0.03 0.01 -0.02 0.01 0.02 -0.02 0.02 -0.00 0.00 -0.01 -0.03 -0.02 0.00 0.00 0.00 -0.02 -0.00 -0.03 -0.00 -0.01 0.04 -0.08 0.14 0.25 -0.01 0.00 0.01 0.01 -0.18 -0.21 -0.01 -0.02 -0.00 -0.04 -0.03 -0.02 -0.03 0.01 0.05 0.04 0.01 -0.04 0.01 0.01 -0.01 -0.41 -0.15 0.51 -0.01 -0.00 0.02 -0.01 -0.02 0.03 -0.00 -0.05 -0.10 -0.31 0.09 -0.41 -0.00 0.03 0.00 -0.01 -0.02 -0.03 -0.02 -0.02 -0.03 0.04 0.21 0.03 0.14 -0.29 -0.42 -0.06 -0.06 -0.01 -0.03 0.01 -0.02 -0.03 0.06 -0.07 0.04 0.18 0.00 0.03 0.15 -0.03 -0.02 -0.07 0.11 -0.02 0.19 0.01 -0.00 -0.00 0.04 -0.17 0.23 -0.07 -0.08 -0.00 0.01 -0.01 0.02 0.05 0.01 -0.00 -0.00 -0.04 0.07 0.02 0.01 -0.09 0.10 0.02 -0.06 0.04 0.02 -0.07 -0.01 -0.01 0.01 0.01 -0.01 -0.00 0.02 0.21 0.09 -0.26 0.08 -0.15 -0.10 0.06 -0.09 -0.01 0.05 -0.07 0.06 -0.42 -0.10 -0.18 -0.00 -0.00 -0.00 0.02 -0.02 0.02 -0.04 0.02 0.05 -0.01 -0.01 -0.01 -0.00 -0.03 -0.03 0.06 0.05 0.08 -0.01 0.01 -0.01 0.01 0.02 0.03 -0.01 0.07 0.02 -0.01 0.07 0.02 -0.03 -0.00 0.01 0.01 0.07 0.06 0.00 0.00 0.00 0.01 0.03 0.02 -0.02 -0.01 -0.05 0.06 -0.19 -0.30 -0.04 0.02 0.02 0.11 -0.06 0.15 0.00 -0.03 0.02 -0.01 -0.03 -0.03 -0.01 -0.00 0.00 0.05 0.02 -0.06 0.02 0.04 -0.02 -0.32 -0.13 0.44 0.01 -0.05 -0.01 -0.01 -0.08 0.01 -0.01 -0.06 -0.08 0.38 -0.12 0.53 -0.02 -0.01 0.02 -0.19 0.21 -0.06 0.25 -0.02 -0.17 0.02 0.04 0.03 0.04 -0.04 -0.08 0.05 0.02 0.03 0.01 0.04 0.04 -0.16 -0.35 -0.24 0.02 -0.00 0.03 -0.01 -0.07 0.00 0.42 0.09 -0.07 -0.02 0.02 -0.01 -0.02 -0.00 0.01 -0.21 -0.33 -0.40 0.00 0.00 -0.00 0.02 -0.05 -0.07 -0.01 0.00 -0.00 0.05 -0.05 0.03 0.02 0.02 -0.01 -0.05 -0.05 0.07 -0.02 0.09 0.05 0.01 -0.00 0.00 0.01 -0.13 -0.01 -0.12 0.05 -0.06 -0.00 -0.01 -0.02 -0.02 0.05 0.07 -0.00 0.00 0.02 -0.05 -0.08 0.06 -0.01 0.03 0.02 -0.12 0.04 -0.12 0.13 -0.08 -0.20 0.01 -0.13 -0.04 0.00 0.00 0.00 0.15 0.23 -0.08 0.01 -0.02 0.01 0.00 0.13 -0.08 0.01 0.03 0.01 0.02 0.02 0.01 -0.06 -0.02 0.02 0.08 0.07 0.02 0.00 -0.00 -0.00 0.04 0.11 0.11 -0.03 -0.04 -0.01 -0.14 0.13 0.22 -0.00 0.01 0.01 0.07 -0.25 -0.21 -0.01 -0.01 -0.01 -0.03 -0.04 0.01 -0.02 0.01 0.07 0.01 -0.02 0.02 0.01 -0.30 -0.02 -0.19 0.12 -0.25 -0.01 -0.01 -0.02 0.02 0.02 -0.08 0.02 0.03 0.13 0.46 0.30 -0.01 0.02 -0.02 -0.02 0.18 -0.05 0.18 -0.21 0.03 0.20 0.02 -0.10 -0.04 0.01 -0.03 -0.05 -0.07 -0.00 -0.10 -0.01 0.03 -0.00 -0.03 -0.19 0.05 0.02 0.03 0.03 -0.01 0.03 0.03 0.13 0.05 -0.05 0.07 0.03 0.05 -0.00 0.00 0.01 -0.11 -0.21 -0.23 -0.04 -0.04 -0.01 -0.10 0.16 0.26 0.02 -0.01 -0.01 -0.04 0.02 -0.07 0.00 0.01 0.00 0.01 0.02 -0.04 0.01 -0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.31 0.01 0.32 -0.10 0.11 -0.00 -0.01 -0.00 -0.03 -0.11 0.05 -0.09 0.02 -0.09 0.41 0.31 -0.07 -0.03 -0.03 0.01 -0.32 0.15 -0.23 0.41 0.17 -0.10 -0.01 -0.05 0.01 0.03 0.03 0.02 -0.22 -0.19 -0.04 0.02 -0.00 0.01 -0.04 -0.02 -0.16 -0.00 0.01 0.00 0.04 0.04 0.01 0.09 -0.01 0.03 0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.07 0.24 0.22 -0.01 -0.01 -0.00 -0.02 0.08 0.12 0.02 -0.02 -0.01 -0.15 0.25 0.08 0.00 -0.01 -0.00 0.12 0.07 0.11 0.07 -0.11 -0.16 0.01 0.02 -0.02 -0.12 0.17 0.15 0.10 -0.10 0.25 -0.01 -0.00 -0.00 -0.01 0.02 0.02 0.01 -0.02 -0.03 0.13 0.13 -0.05 -0.00 -0.02 0.00 0.00 0.10 0.08 0.02 0.03 0.04 -0.01 0.01 0.02 0.03 0.05 0.04 0.16 0.27 -0.08 0.01 0.03 -0.00 -0.08 -0.29 -0.11 -0.00 -0.00 -0.01 0.02 0.00 -0.01 0.26 0.01 0.01 -0.03 -0.01 -0.02 -0.02 -0.02 -0.01 0.12 0.37 0.35 0.01 0.01 0.00 -0.03 -0.07 -0.12 -0.01 0.02 0.02 0.16 -0.32 -0.15 -0.01 -0.01 -0.01 -0.05 -0.05 -0.02 -0.03 0.03 0.11 -0.03 -0.01 0.01 0.02 0.20 -0.03 0.31 -0.04 -0.05 0.00 0.00 -0.00 -0.07 -0.07 0.18 -0.11 0.03 -0.13 -0.07 -0.10 0.06 -0.01 -0.01 0.01 -0.18 0.01 -0.20 0.25 0.11 -0.04 0.00 0.03 -0.00 -0.03 -0.04 -0.03 0.06 0.24 -0.15 0.00 -0.03 0.00 0.09 0.33 0.07 0.00 0.00 0.00 -0.03 -0.03 -0.01 -0.28 -0.02 -0.00 0.00 0.01 -0.01 0.02 0.02 0.01 -0.07 -0.26 -0.24 0.01 0.00 0.00 -0.01 -0.06 -0.09 -0.01 0.02 0.02 0.14 -0.26 -0.11 0.00 0.00 -0.01 -0.03 -0.04 0.04 -0.02 0.03 0.09 -0.03 -0.01 -0.01 -0.14 0.27 0.15 0.36 -0.11 0.09 0.00 0.00 0.01 0.04 0.01 -0.11 0.05 -0.02 0.03 -0.06 -0.08 0.06 0.01 0.01 -0.01 0.10 -0.16 -0.01 -0.17 -0.03 0.07 0.01 0.03 -0.00 0.01 0.03 0.03 -0.07 0.14 -0.18 -0.01 0.01 0.01 -0.07 -0.17 -0.06 0.01 -0.00 -0.00 -0.02 0.01 0.01 0.18 -0.01 0.05 -0.02 -0.02 -0.00 -0.01 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.01 -0.03 -0.04 -0.01 0.01 0.02 0.04 -0.11 -0.07 -0.02 0.00 0.01 0.27 0.23 0.06 0.14 -0.31 -0.15 -0.01 -0.01 -0.01 -0.15 -0.01 0.16 -0.01 -0.03 0.05 -0.02 -0.01 -0.01 0.13 0.35 -0.27 0.33 -0.10 0.35 -0.02 -0.05 0.04 0.02 -0.00 0.00 0.04 0.07 0.08 -0.03 -0.04 -0.01 -0.01 -0.03 0.04 0.00 0.01 0.01 0.01 -0.11 0.08 -0.00 -0.00 0.01 -0.03 -0.04 -0.07 -0.00 0.00 0.00 0.06 0.01 -0.00 0.06 -0.01 0.00 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 0.04 0.10 0.10 -0.00 -0.00 -0.00 -0.03 0.02 0.02 0.01 -0.02 -0.02 -0.01 0.08 0.07 0.02 -0.01 -0.00 -0.39 -0.31 -0.16 -0.21 0.45 0.19 -0.02 0.01 -0.02 -0.09 0.10 0.08 0.06 -0.06 0.11 -0.01 -0.01 -0.00 0.12 0.28 -0.25 0.28 -0.08 0.28 0.03 0.04 -0.03 0.00 0.01 0.01 -0.05 -0.26 -0.24 0.00 -0.01 0.00 0.05 0.25 -0.22 -0.03 0.04 0.06 0.08 -0.06 0.12 -0.00 0.01 0.00 -0.01 -0.06 0.00 0.00 0.00 -0.00 -0.30 -0.14 0.00 0.07 -0.07 0.13 0.00 -0.00 0.00 0.00 0.00 -0.01 0.04 -0.00 0.03 -0.01 -0.01 -0.01 0.39 0.11 0.22 -0.01 -0.00 -0.03 0.08 0.01 0.13 -0.01 0.00 -0.00 0.02 0.07 -0.19 0.01 -0.14 0.53 -0.00 0.00 -0.01 -0.04 0.01 0.04 0.04 -0.01 0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.05 -0.01 0.00 -0.02 0.04 0.00 0.03 -0.02 -0.02 -0.01 0.05 0.53 0.43 0.06 0.01 -0.03 0.02 0.11 -0.12 0.00 -0.07 -0.07 0.09 -0.02 0.11 0.00 -0.02 0.00 0.01 0.09 -0.04 -0.01 0.01 -0.00 -0.14 -0.11 -0.02 -0.11 0.15 -0.27 0.03 0.04 -0.01 0.00 -0.01 0.01 0.00 0.07 0.05 -0.00 -0.00 -0.00 0.19 0.05 0.10 -0.01 0.00 -0.01 0.03 -0.00 0.04 -0.00 0.00 -0.01 0.12 0.05 0.20 0.07 -0.20 0.19 -0.01 -0.00 -0.00 0.13 0.08 -0.16 0.01 -0.02 0.03 -0.00 -0.00 0.01 0.08 0.01 -0.20 0.07 -0.01 0.11 0.01 -0.00 0.01 0.01 0.00 -0.02 0.05 -0.04 0.01 -0.06 0.03 0.05 -0.01 -0.05 0.05 -0.00 0.01 0.01 -0.05 -0.02 -0.03 -0.00 -0.00 -0.01 0.02 0.00 0.04 0.00 -0.00 -0.00 0.07 -0.34 -0.16 -0.01 -0.04 0.06 0.04 0.33 -0.26 -0.00 0.00 -0.00 0.01 0.01 0.02 0.00 0.00 0.00 -0.10 -0.03 -0.05 0.01 -0.00 -0.00 -0.00 0.03 0.03 -0.00 0.01 -0.01 -0.01 -0.08 0.35 -0.01 -0.02 0.17 0.01 -0.01 -0.02 -0.11 -0.01 0.13 -0.04 -0.04 0.09 0.01 -0.01 -0.02 -0.09 -0.03 0.24 -0.24 0.32 0.45 -0.00 0.01 -0.01 -0.01 -0.00 0.01 -0.05 -0.13 -0.13 0.04 0.07 0.05 -0.02 -0.07 0.11 0.00 0.04 0.03 0.43 -0.13 0.53 -0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 -0.00 0.10 -0.03 -0.04 0.04 -0.12 0.19 -0.07 0.02 -0.05 -0.00 0.00 -0.01 -0.01 -0.05 -0.04 0.00 -0.00 0.01 -0.22 -0.03 -0.06 -0.01 0.01 -0.02 -0.04 0.02 -0.06 -0.01 -0.00 -0.01 0.10 0.03 0.22 0.04 -0.10 -0.00 -0.03 0.00 -0.01 0.24 0.16 -0.30 0.09 -0.03 0.01 -0.01 -0.01 0.01 0.02 0.17 0.00 0.13 -0.09 0.01 0.04 0.07 -0.06 0.00 0.00 -0.01 0.04 0.08 0.09 -0.01 0.02 0.02 -0.00 0.26 0.16 -0.01 0.03 0.03 -0.09 0.06 -0.14 0.00 -0.01 -0.02 0.05 0.06 0.07 0.00 0.00 0.01 0.10 -0.11 -0.06 -0.04 -0.12 0.15 -0.33 -0.06 -0.12 0.00 0.00 -0.00 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 0.30 0.09 0.17 -0.01 -0.01 0.01 0.02 -0.04 0.00 0.01 0.00 -0.00 -0.05 -0.11 0.30 -0.02 0.10 -0.16 0.00 0.00 0.01 0.02 -0.03 -0.01 -0.01 0.03 -0.05 -0.00 -0.01 -0.00 -0.08 0.33 0.37 0.18 -0.19 -0.20 0.11 0.01 0.06 -0.00 -0.00 -0.01 0.03 0.10 0.09 -0.01 -0.02 -0.02 0.00 -0.04 0.07 -0.00 0.00 0.00 -0.19 -0.05 -0.15 0.00 -0.01 -0.01 0.02 0.02 0.03 0.03 0.03 -0.01 -0.04 -0.05 -0.03 -0.03 -0.01 0.00 -0.10 -0.07 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.01 0.02 -0.50 -0.12 -0.22 0.02 -0.00 -0.01 -0.02 0.10 0.07 -0.01 0.00 -0.02 0.04 0.05 -0.02 0.02 -0.19 0.55 0.01 0.01 0.01 -0.08 -0.08 0.10 -0.03 0.04 -0.05 -0.01 0.00 0.01 -0.03 0.16 0.14 0.14 -0.20 -0.28 0.05 0.06 -0.05 0.01 0.01 -0.01 0.02 -0.26 -0.17 -0.10 0.04 0.09 -0.02 -0.02 -0.00 0.01 -0.02 -0.02 -0.03 0.00 -0.04 -0.00 0.01 0.02 -0.04 -0.08 -0.05 -0.01 0.02 -0.00 0.03 -0.08 -0.05 0.04 0.12 -0.16 0.03 0.01 0.02 -0.00 -0.01 0.00 0.01 0.06 0.05 -0.00 0.00 -0.00 0.06 0.01 0.02 0.00 -0.00 -0.00 0.01 0.01 0.02 0.01 -0.00 -0.03 -0.05 -0.20 0.62 -0.04 0.07 0.10 0.01 0.00 0.01 -0.07 -0.06 0.09 -0.01 0.03 -0.06 -0.00 0.01 0.04 0.11 -0.24 -0.39 0.04 -0.15 -0.31 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.01 0.08 0.05 0.05 0.04 0.01 0.01 -0.06 -0.11 -0.02 0.08 0.08 -0.28 0.06 -0.33 -0.01 0.01 -0.01 -0.02 0.04 -0.06 -0.01 0.00 -0.00 -0.07 -0.02 0.00 0.12 -0.32 0.50 0.13 0.04 0.04 -0.00 0.01 -0.01 0.02 -0.07 -0.03 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.01 0.01 0.01 0.02 0.04 0.01 0.00 -0.01 -0.04 -0.06 0.09 -0.01 0.02 0.08 -0.01 -0.00 0.02 0.33 0.09 -0.38 -0.06 0.00 0.03 -0.00 -0.00 0.01 0.07 -0.10 -0.23 -0.02 0.02 0.03 -0.04 -0.04 0.01 0.00 -0.00 -0.02 0.08 0.26 0.25 -0.03 -0.03 -0.03 0.00 -0.07 -0.09 -0.01 0.06 0.06 0.20 -0.04 0.23 -0.01 0.00 -0.02 -0.00 0.06 -0.04 -0.01 0.00 0.00 -0.04 0.13 0.06 0.08 -0.29 0.44 0.11 -0.07 0.12 -0.00 0.01 -0.01 0.01 -0.07 -0.04 -0.00 0.00 0.00 0.04 0.01 0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.02 0.00 -0.00 -0.01 0.02 -0.02 0.13 0.01 -0.01 -0.04 0.01 0.00 -0.02 -0.37 -0.12 0.43 0.03 0.01 -0.04 0.00 0.01 -0.00 -0.00 -0.13 -0.06 -0.05 -0.01 -0.11 -0.03 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.07 -0.05 -0.01 0.03 0.03 0.02 -0.22 -0.24 0.00 -0.01 -0.01 -0.04 0.01 -0.04 0.00 -0.01 -0.00 0.02 -0.00 0.05 -0.00 0.00 -0.00 -0.11 0.42 0.20 -0.04 0.06 -0.10 0.21 -0.26 0.34 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 0.01 0.00 0.05 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.02 0.01 -0.01 -0.03 -0.02 -0.12 0.36 -0.02 0.02 0.13 -0.00 -0.00 0.00 0.06 0.02 -0.07 -0.01 -0.01 0.02 -0.01 -0.00 -0.04 -0.10 0.23 0.34 0.01 0.07 0.19 -0.08 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 -0.09 -0.27 0.49 0.03 0.00 -0.02 -0.03 0.01 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.49 0.30 0.03 0.01 -0.02 0.03 -0.14 -0.08 -0.03 -0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.01 0.01 -0.02 0.29 0.08 0.13 -0.00 -0.00 -0.00 0.03 0.00 0.04 -0.02 -0.00 -0.02 0.04 0.07 -0.06 0.01 -0.15 0.35 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 0.00 0.03 -0.10 -0.09 -0.06 0.08 0.08 -0.03 -0.05 0.05 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.01 0.59 0.15 -0.00 0.01 0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.10 0.20 0.10 0.01 -0.02 0.03 -0.36 -0.37 0.10 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.00 -0.23 -0.05 -0.07 0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.01 -0.01 -0.04 0.11 -0.01 0.01 0.02 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 -0.01 0.04 -0.20 -0.13 -0.15 0.22 0.24 0.14 0.08 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.04 0.47 -0.07 0.03 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.03 -0.07 0.01 0.27 0.47 0.16 0.01 0.00 -0.00 0.35 0.48 -0.21 -0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.01 -0.06 -0.03 -0.05 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.03 -0.01 -0.01 0.09 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.00 0.07 0.02 0.03 -0.07 -0.10 0.05 0.04 -0.02 -0.04 0.01 -0.00 0.27 -0.26 0.20 0.32 0.07 -0.16 0.00 -0.00 -0.01 0.12 0.02 -0.06 -0.02 -0.02 0.01 -0.05 -0.02 -0.01 0.13 0.39 0.23 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.58 0.04 -0.12 -0.01 -0.01 0.01 -0.02 0.00 -0.00 0.09 -0.07 0.08 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.00 -0.01 -0.00 0.03 0.03 0.01 -0.02 0.05 0.01 -0.01 0.01 -0.00 0.00 -0.19 -0.04 0.12 -0.05 0.09 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.03 0.02 -0.01 0.00 0.01 -0.01 0.04 -0.01 0.00 -0.28 0.24 -0.21 -0.30 -0.07 0.16 0.00 -0.01 -0.01 0.12 0.02 -0.06 0.09 0.10 -0.03 -0.03 -0.02 -0.00 0.10 0.30 0.15 0.00 0.00 0.00 -0.01 0.00 0.01 0.40 0.03 -0.08 -0.02 -0.01 -0.00 -0.01 0.00 -0.00 0.08 -0.08 0.07 0.00 0.00 -0.00 -0.02 0.01 0.02 -0.00 -0.01 -0.00 -0.04 0.09 0.05 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.02 -0.01 0.02 -0.03 0.00 -0.02 0.40 0.09 -0.26 0.11 -0.19 0.01 -0.01 0.01 0.04 0.14 -0.05 -0.13 0.06 -0.06 -0.01 -0.02 0.02 -0.02 0.00 -0.00 0.15 -0.13 0.11 0.17 0.04 -0.08 0.00 0.02 0.03 -0.10 -0.01 0.05 0.33 0.41 -0.15 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 -0.00 -0.00 -0.04 0.01 0.01 -0.06 -0.00 0.01 0.03 0.02 -0.01 0.01 -0.00 -0.00 -0.07 0.07 -0.05 0.02 0.00 -0.03 -0.25 0.20 0.26 -0.01 -0.05 -0.00 -0.18 0.37 0.22 -0.00 -0.01 -0.00 0.09 0.08 0.01 -0.05 0.11 0.02 0.00 -0.01 0.00 -0.02 0.14 0.04 -0.07 0.03 -0.07 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.08 -0.23 0.24 0.02 -0.00 0.00 -0.15 0.13 -0.11 -0.18 -0.05 0.08 0.01 0.04 0.03 0.16 0.02 -0.09 -0.10 -0.14 0.06 -0.00 -0.00 -0.00 0.01 0.03 0.01 -0.00 -0.00 -0.00 -0.03 0.01 0.01 0.03 0.00 -0.00 0.05 0.02 0.01 -0.02 0.01 0.00 0.11 -0.12 0.09 0.03 -0.00 -0.04 -0.33 0.30 0.37 0.00 0.01 -0.00 0.04 -0.10 -0.08 0.00 0.01 0.00 -0.08 -0.07 -0.00 0.04 -0.09 -0.02 -0.01 0.03 -0.00 0.03 -0.32 -0.08 0.20 -0.09 0.15 -0.00 0.00 -0.00 -0.01 -0.03 0.02 0.03 -0.02 0.01 -0.11 -0.32 0.33 -0.01 0.00 -0.00 0.04 -0.03 0.03 0.04 0.01 -0.02 0.01 -0.00 -0.05 0.54 0.07 -0.30 0.11 0.15 -0.06 0.02 0.01 0.00 -0.05 -0.14 -0.08 -0.00 0.00 0.00 0.03 -0.04 -0.01 -0.21 -0.01 0.04 -0.02 -0.02 0.02 -0.06 0.02 0.00 0.38 -0.43 0.28 -0.01 0.00 0.01 0.07 -0.07 -0.09 -0.00 -0.02 -0.00 -0.06 0.13 0.08 -0.00 -0.00 0.00 0.03 0.02 -0.00 -0.01 0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.02 -0.06 0.02 0.06 -0.02 0.03 0.02 0.07 -0.08 -0.02 0.00 -0.00 0.19 -0.17 0.14 0.23 0.06 -0.10 0.01 0.00 0.00 0.09 0.01 -0.05 -0.24 -0.33 0.13 0.01 0.01 0.00 -0.03 -0.09 -0.04 -0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.11 -0.00 0.02 0.00 0.00 -0.00 -0.01 0.00 0.00 0.06 -0.07 0.04 0.01 -0.00 -0.02 -0.13 0.13 0.16 0.01 0.04 0.00 0.12 -0.27 -0.17 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.01 0.03 0.01 0.02 -0.03 0.01 -0.04 0.47 0.11 -0.31 0.13 -0.21 0.00 -0.00 0.00 0.02 0.06 -0.03 -0.05 0.02 -0.02 -0.05 -0.13 0.14 -0.00 0.00 -0.00 0.02 -0.01 0.02 0.01 0.00 -0.01 0.01 -0.07 -0.06 0.02 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 -0.03 -0.09 -0.05 0.01 0.00 0.01 -0.05 0.05 0.04 -0.13 -0.00 0.01 -0.11 -0.00 -0.06 -0.00 0.00 0.00 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.05 0.04 0.02 -0.03 0.06 0.01 -0.00 0.01 -0.00 -0.01 -0.17 -0.01 0.10 -0.04 0.07 0.02 -0.05 0.03 0.19 0.59 -0.24 -0.56 0.26 -0.25 -0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.09 0.10 -0.06 -0.10 -0.03 0.05 0.01 -0.02 -0.04 0.00 0.00 -0.00 -0.08 -0.09 0.02 -0.00 -0.00 -0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 0.01 -0.00 0.00 -0.05 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.02 0.00 0.01 -0.00 0.04 -0.07 -0.04 -0.01 -0.06 -0.01 0.53 0.42 0.07 -0.28 0.59 0.12 -0.00 0.00 -0.00 0.01 -0.05 -0.02 0.02 -0.01 0.02 -0.00 0.01 -0.00 -0.02 -0.07 0.02 0.06 -0.03 0.03 -0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.10 0.25 0.49 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.02 0.01 -0.04 -0.01 -0.27 -0.17 -0.02 0.00 -0.00 0.60 -0.14 0.40 -0.00 0.00 0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.03 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 0.04 -0.01 -0.02 0.05 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.15 0.02 -0.07 0.02 -0.04 0.04 0.04 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.06 0.16 -0.50 -0.03 -0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.01 0.03 0.70 -0.22 -0.22 -0.00 -0.00 -0.00 -0.02 -0.22 0.25 0.00 -0.00 0.00 -0.03 0.02 -0.03 0.00 -0.00 0.00 -0.07 0.02 0.02 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.03 -0.06 0.01 -0.04 0.05 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.03 -0.00 -0.04 0.03 0.01 -0.01 -0.03 0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.16 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 0.04 -0.03 -0.07 0.04 -0.10 0.20 -0.00 -0.00 -0.00 -0.36 0.56 0.69 -0.00 -0.00 0.00 -0.00 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 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.05 0.01 -0.02 0.02 0.04 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.59 -0.03 0.09 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.06 0.03 -0.05 0.14 -0.31 0.71 -0.00 -0.00 0.00 0.05 -0.05 -0.07 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 0.04 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.03 -0.04 -0.01 -0.04 -0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -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 0.75 -0.07 0.13 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.02 0.01 -0.12 0.20 -0.51 -0.00 -0.00 -0.00 -0.12 0.16 0.21 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 0.04 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.03 0.01 0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.01 -0.01 -0.02 -0.01 0.01 0.26 0.13 -0.21 0.01 -0.03 0.03 0.01 -0.00 0.00 -0.01 0.02 -0.01 0.11 -0.12 -0.12 -0.00 -0.04 -0.03 0.08 -0.02 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.02 0.72 0.45 -0.00 0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.02 0.00 0.01 -0.01 -0.01 -0.14 0.09 -0.01 0.01 0.01 -0.02 -0.01 0.01 -0.00 0.00 0.00 0.04 -0.05 -0.01 -0.02 -0.00 -0.00 -0.01 0.00 -0.01 0.15 -0.01 0.13 -0.00 -0.02 -0.01 -0.01 0.00 -0.00 0.13 -0.02 0.04 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.02 -0.00 -0.00 -0.00 -0.05 -0.00 -0.00 -0.00 0.01 -0.00 -0.33 0.36 0.35 -0.00 -0.02 -0.01 0.03 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.26 0.16 -0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.03 0.02 0.05 0.56 -0.37 0.02 -0.02 -0.02 0.05 0.04 -0.04 -0.00 0.00 0.00 0.04 -0.05 -0.01 0.02 0.01 0.00 0.01 -0.00 0.01 -0.20 0.02 -0.17 0.00 0.03 0.02 -0.00 0.00 -0.00 0.07 -0.01 0.02 -0.02 -0.02 0.01 0.02 -0.05 -0.02 -0.02 -0.01 0.01 0.25 0.13 -0.20 0.02 -0.03 0.03 -0.04 -0.00 -0.00 0.00 -0.00 0.00 0.13 -0.14 -0.14 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.18 -0.11 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.02 0.04 0.47 -0.31 -0.01 0.01 0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.03 0.04 0.01 -0.08 -0.03 -0.00 -0.03 0.01 -0.02 0.48 -0.04 0.40 -0.02 -0.06 -0.03 0.02 0.01 0.00 -0.16 0.03 -0.06 -0.07 -0.11 0.04 0.02 -0.04 -0.02 -0.03 -0.01 0.02 0.44 0.23 -0.36 0.02 -0.05 0.05 0.02 0.00 0.00 0.00 -0.00 0.00 -0.22 0.24 0.24 0.00 0.01 0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.02 -0.00 -0.17 -0.10 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 -0.02 -0.26 0.17 0.01 -0.02 -0.01 0.03 0.01 -0.02 -0.02 0.02 0.00 0.28 -0.32 -0.07 0.06 0.03 0.00 0.00 -0.00 0.00 -0.02 0.00 -0.02 -0.00 0.01 0.01 0.02 -0.00 0.01 -0.32 0.04 -0.11 -0.01 -0.03 0.01 -0.01 0.03 0.01 0.01 0.00 -0.00 -0.08 -0.04 0.07 -0.00 0.01 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.29 0.31 0.31 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.04 0.00 0.01 0.01 -0.01 0.02 0.02 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 -0.02 -0.24 0.16 0.02 -0.02 -0.02 0.04 0.02 -0.03 0.01 -0.02 -0.01 -0.30 0.33 0.08 0.17 0.06 0.01 -0.02 0.00 -0.02 0.36 -0.03 0.30 -0.02 -0.04 -0.02 0.00 0.02 -0.01 0.13 -0.01 0.04 -0.20 -0.29 0.10 -0.01 0.02 0.01 0.00 0.00 -0.00 -0.07 -0.04 0.06 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.02 -0.03 0.00 -0.13 -0.08 -0.02 0.04 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.03 0.01 0.39 -0.44 -0.10 -0.10 -0.03 -0.00 -0.01 0.00 -0.00 0.10 -0.01 0.08 -0.01 -0.02 -0.01 -0.03 0.02 -0.02 0.62 -0.08 0.21 -0.21 -0.30 0.10 -0.00 0.00 0.00 -0.03 -0.01 0.02 0.41 0.22 -0.33 0.01 -0.03 0.04 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.03 -0.03 -0.03 0.00 0.01 0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.00 -0.21 -0.13 -0.01 0.01 0.01 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.02 -0.01 -0.28 0.31 0.07 0.10 0.03 0.01 0.01 -0.00 0.01 -0.20 0.01 -0.16 0.01 0.03 0.02 -0.04 -0.00 -0.01 0.53 -0.08 0.18 0.07 0.13 -0.05 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.08 -0.04 0.07 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.13 0.13 0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.03 -0.02 0.01 -0.02 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.02 0.01 -0.01 -0.01 0.02 0.01 -0.01 -0.01 0.01 0.00 0.12 -0.13 -0.03 0.04 0.02 0.00 -0.02 0.00 -0.02 0.32 -0.03 0.28 -0.01 -0.01 -0.02 -0.04 -0.04 0.01 0.19 -0.04 0.07 0.42 0.66 -0.24 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.02 0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.09 -0.10 -0.10 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.03 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.09 -0.06 -0.01 0.01 0.01 0.01 0.01 0.00 -0.06 -0.02 -0.00 0.07 -0.12 -0.03 0.88 0.38 0.07 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.02 0.00 -0.01 -0.02 -0.03 0.01 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 0.24 -0.48 0.40 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.03 0.02 -0.00 0.00 0.00 -0.05 0.02 0.00 0.53 0.24 -0.45 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -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 0.00 0.00 -0.00 0.03 -0.05 -0.03 0.02 0.05 -0.06 -0.00 -0.00 0.00 0.03 0.02 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.48 0.72 0.48 -0.00 0.01 -0.01 -0.01 -0.01 0.01 0.06 -0.09 0.09 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.03 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 0.01 -0.01 -0.14 -0.11 0.08 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.05 -0.03 0.06 -0.03 0.05 0.14 0.88 0.37 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.01 0.01 0.01 0.01 -0.02 0.02 0.03 0.00 -0.01 -0.24 0.38 -0.37 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.02 0.01 -0.04 0.01 0.02 0.67 -0.13 -0.23 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.05 -0.03 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 0.01 -0.00 0.02 0.01 -0.01 -0.26 -0.20 0.16 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 0.03 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.07 0.11 -0.11 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.06 -0.04 -0.02 0.00 0.01 0.29 -0.06 -0.10 0.00 0.00 0.00 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 -0.00 0.00 0.00 -0.00 -0.02 0.01 -0.04 -0.03 0.03 0.64 0.50 -0.40 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.00 -0.00 -0.01 -0.01 0.01 -0.01 0.01 0.03 0.19 0.08 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.02 -0.03 -0.02 -0.02 0.03 -0.03 -0.07 -0.02 0.04 0.33 -0.51 0.49 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 -0.03 0.01 0.01 0.57 -0.11 -0.20 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.04 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.02 0.02 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 -0.02 -0.09 -0.04 0.00 -0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.30 0.52 -0.43 0.00 -0.00 -0.00 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 -0.01 -0.05 0.05 0.51 0.20 -0.39 -0.00 -0.00 -0.00 0.00 0.00 -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 -0.01 -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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 1.00783 163.10291 1876.05004 2975.72062 3386.76526 0.99996 -0.0036 -0.00806 0.00358 0.99999 -0.00309 0.00807 0.00306 0.99996 asymmetric 1 0.04617 0.02911 0.02557 0.96199 0.60649 0.53288 612238.9 46.21 67.77 89.62 94.71 102.81 117.95 130.36 138.48 160.95 244.46 247.03 266.34 272.40 292.37 300.66 305.53 331.40 340.47 353.40 374.58 386.03 395.17 407.52 426.23 460.01 466.10 469.86 494.89 553.51 595.92 619.91 658.54 717.09 739.08 787.06 814.63 915.06 928.43 988.55 1027.78 1035.02 1111.64 1160.49 1161.45 1200.24 1343.14 1402.84 1463.54 2020.85 2287.35 2293.90 2307.33 2318.21 2319.20 2329.77 2378.43 2390.64 2484.10 2573.39 3452.61 3809.27 4066.26 4856.10 4867.92 4912.09 4936.22 4951.87 4993.39 5032.66 5051.98 5103.70 5430.30 5495.34 5510.52 5516.37 5516.71 5518.84 5538.30 0.233189 0.255488 0.256432 0.183832 -688.537538 -688.515240 -688.514295 -688.586895 160.321 76.115 152.799 0.000 0.000 0.000 0.889 2.981 41.176 0.889 2.981 31.314 158.544 70.153 80.309 1 0.594 1.983 5.694 2 0.595 1.979 4.935 3 0.597 1.972 4.383 4 0.597 1.971 4.274 5 0.598 1.968 4.113 6 0.600 1.961 3.843 7 0.602 1.956 3.647 8 0.603 1.952 3.529 9 0.607 1.940 3.236 10 0.625 1.880 2.437 11 0.626 1.877 2.417 12 0.631 1.860 2.276 13 0.633 1.855 2.234 14 0.639 1.835 2.104 15 0.642 1.827 2.053 16 0.643 1.822 2.023 17 0.652 1.795 1.876 18 0.656 1.785 1.828 19 0.660 1.770 1.762 20 0.668 1.745 1.659 21 0.673 1.731 1.607 22 0.677 1.720 1.567 23 0.682 1.705 1.514 24 0.690 1.681 1.438 25 0.706 1.636 1.312 26 0.709 1.628 1.290 27 0.710 1.622 1.277 28 0.723 1.588 1.194 29 0.754 1.503 1.021 30 0.778 1.439 0.912 31 0.792 1.403 0.856 32 0.816 1.344 0.773 33 0.854 1.254 0.662 34 0.869 1.220 0.625 35 0.902 1.146 0.550 36 0.922 1.104 0.512 0.277375e-84 -84.556932 -194.699532 0.504295e+23 22.702684 52.274862 0.217653e-98 -98.662235 -227.178192 1 0.644539e+01 0.809250 1.863366 2 0.438977e+01 0.642442 1.479277 3 0.331441e+01 0.520406 1.198279 4 0.313476e+01 0.496205 1.142554 5 0.288580e+01 0.460266 1.059802 6 0.251127e+01 0.399894 0.920789 7 0.226898e+01 0.355831 0.819330 8 0.213383e+01 0.329160 0.757920 9 0.183011e+01 0.262476 0.604374 10 0.118613e+01 0.074134 0.170699 11 0.117308e+01 0.069327 0.159631 12 0.108306e+01 0.034651 0.079786 13 0.105735e+01 0.024220 0.055768 14 0.980013e+00 -0.008768 -0.020189 15 0.950856e+00 -0.021885 -0.050393 16 0.934431e+00 -0.029453 -0.067817 17 0.854957e+00 -0.068056 -0.156704 18 0.829861e+00 -0.080995 -0.186497 19 0.796217e+00 -0.098969 -0.227884 20 0.745928e+00 -0.127303 -0.293126 21 0.720931e+00 -0.142106 -0.327212 22 0.701974e+00 -0.153679 -0.353859 23 0.677625e+00 -0.169011 -0.389161 24 0.643304e+00 -0.191583 -0.441137 25 0.588046e+00 -0.230588 -0.530949 26 0.578892e+00 -0.237403 -0.546640 27 0.573348e+00 -0.241582 -0.556262 28 0.538478e+00 -0.268832 -0.619009 29 0.468427e+00 -0.329358 -0.758375 30 0.425819e+00 -0.370775 -0.853740 31 0.404129e+00 -0.393480 -0.906021 32 0.372312e+00 -0.429093 -0.988023 33 0.330225e+00 -0.481190 -1.107981 34 0.316039e+00 -0.500259 -1.151890 35 0.287693e+00 -0.541070 -1.245861 36 0.272844e+00 -0.564085 -1.298853 0.395714e+09 8.597381 19.796202 1 0.696476e+01 0.842906 1.940863 2 0.491815e+01 0.691802 1.592933 3 0.385191e+01 0.585676 1.348570 4 0.367439e+01 0.565185 1.301387 5 0.342880e+01 0.535142 1.232209 6 0.306056e+01 0.485801 1.118599 7 0.282342e+01 0.450775 1.037948 8 0.269163e+01 0.430015 0.990147 9 0.239718e+01 0.379701 0.874293 10 0.178721e+01 0.252176 0.580657 11 0.177519e+01 0.249245 0.573908 12 0.169290e+01 0.228631 0.526443 13 0.166961e+01 0.222616 0.512592 14 0.160019e+01 0.204173 0.470125 15 0.157430e+01 0.197088 0.453813 16 0.155979e+01 0.193067 0.444553 17 0.149043e+01 0.173312 0.399065 18 0.146885e+01 0.166977 0.384480 19 0.144019e+01 0.158420 0.364776 20 0.139800e+01 0.145508 0.335045 21 0.137735e+01 0.139044 0.320161 22 0.136184e+01 0.134126 0.308836 23 0.134213e+01 0.127793 0.294255 24 0.131476e+01 0.118848 0.273657 25 0.127188e+01 0.104446 0.240496 26 0.126493e+01 0.102066 0.235016 27 0.126074e+01 0.100626 0.231700 28 0.123482e+01 0.091603 0.210924 29 0.118515e+01 0.073772 0.169865 30 0.115675e+01 0.063240 0.145615 31 0.114290e+01 0.058008 0.133569 32 0.112339e+01 0.050531 0.116352 33 0.109921e+01 0.041079 0.094589 34 0.109151e+01 0.038027 0.087559 35 0.107686e+01 0.032159 0.074049 36 0.106960e+01 0.029221 0.067285 0.100000e+01 0.000000 0.000000 0.818741e+08 7.913146 18.220693 0.155653e+07 6.192156 14.257967 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2299 4.6605 -2.5511 5.3180 -27.3586 -32.1941 -66.0841 -4.1885 -9.7153 -2.1810 14.5203 9.6849 -24.2052 -4.1885 -9.7153 -2.1810 10.8205 38.1133 -17.3502 20.8276 24.6499 -10.9272 -5.0984 24.6805 -1.6711 14.4216 -1006.2782 -522.0439 -595.1516 -107.1876 -217.9190 -16.7930 2.5521 -1.4533 -17.8743 -242.1361 -307.3902 -180.3600 -33.8466 -3.6052 -1.2364 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7707277 7.368E-10 1.508E-5 0.2331895 0.2554881 -688.5152396 -688.5142954 -688.5868954 9.4327141,0.3449065,-9.7776206,-7.1577548,7.8368976,10.2773049 C01 [X(H19O9)] -1.1145257 -1.6760251 -0.5712768 -0.9013991 0.0753617 -0.0128579 0.0131144 -1.0598604 -0.0408272 -0.0233576 -0.0179391 -1.0395157 0.3111788 -0.0280203 0.0088882 -0.0410334 1.0076673 0.0753584 0.0131646 0.058889 0.4235052 0.2949134 -0.015233 0.0204585 0.0456953 0.3965815 -0.0101206 0.0207106 0.0012593 0.4216149 1.2159274 -0.4369587 -0.3038203 -0.431091 0.6236685 0.1881209 -0.3119532 0.1931632 0.4763333 0.2985562 -0.0176605 -0.0027959 0.024377 0.4046255 0.0158011 -0.0056057 0.0107697 0.4402181 0.720872 -0.2321337 0.1933465 -0.2443719 0.5017173 -0.2135743 0.200873 -0.1906755 0.5286171 -0.9885816 -0.0449512 -0.0566299 -0.0499004 -1.005748 0.0305119 -0.0792911 0.0548528 -1.0640479 0.373503 0.0368162 0.004916 0.054394 0.3736957 -0.0228768 0.0556741 -0.0622128 0.3654033 -1.4121031 0.1009281 -0.0252066 0.1036197 -1.151374 0.2486934 -0.0444843 0.2765089 -1.0803814 0.6705858 0.5015022 -0.1910978 0.4991575 1.1499201 -0.263327 -0.1964806 -0.2773375 0.5141366 0.5292233 0.0249985 0.3172036 0.0164074 0.3817746 -0.0898911 0.2908856 -0.0656602 0.8976988 0.8085325 -0.2519221 0.5843674 -0.2539782 0.5389163 -0.316367 0.6192097 -0.334508 1.1413411 -0.6476438 -0.0282827 -0.134306 -0.0229759 -0.7364329 0.0226455 -0.1078878 0.0033475 -1.0663379 0.3390397 0.0418644 -0.0230685 0.0014899 0.4073645 0.0193035 -0.0120974 0.0103244 0.4513223 -1.1947644 0.0039827 0.1356634 -0.0004525 -0.9535967 -0.2200857 0.1554032 -0.2000992 -0.7982925 0.6659134 0.3258646 0.0621298 0.318174 0.6806837 0.1253051 0.0696795 0.1403108 0.4314332 -1.1385672 0.0476056 0.0010736 0.0384899 -0.9272017 0.0643465 -0.0133751 0.0847836 -0.9220049 0.3997001 -0.0291704 -0.0402813 0.0014676 0.3540795 -0.0332823 -0.0176868 -0.0860386 0.3552822 -1.1967671 -0.0751459 0.0915763 -0.0938861 -1.1921592 0.0940332 0.0573633 0.0855574 -0.8908763 0.8373234 -0.0438269 0.245132 -0.0693429 0.3947449 -0.0606939 0.211483 -0.048129 0.4998338 0.5340158 -0.1404304 -0.2221742 -0.118932 0.4930887 0.1176258 -0.1787581 0.0966218 0.6004928 -0.936323 0.1429174 0.1395234 0.1311772 -1.0828878 0.0382613 0.1046277 0.0179929 -0.9652128 0.6244346 -0.0417725 -0.3273807 -0.0385467 0.4130276 0.0051357 -0.3482511 0.0011374 0.7052478 0.3317782 -0.0322024 -0.0707994 -0.020989 0.4023038 -0.0341688 -0.0159754 -0.0133959 0.3769565 -1.0850704 0.1885239 -0.1141858 0.1638623 -1.0004086 0.0122207 -0.1593127 0.0357624 -1.2174994 0.7863789 -0.0823483 -0.2457375 -0.1173968 0.3936689 0.03105 -0.2645708 0.0166154 0.5462616 0.3509467 0.0009204 -0.0035136 0.039759 0.8463776 0.1640947 0.0171662 0.1865477 0.4871685 0.4083963 0.0087732 -0.0304233 0.0517113 0.3457634 0.0527069 -0.0371527 0.0215516 0.3813017 99.6916109|-2.2705089|96.3778951|0.845266|0.8720126|94.0014002 -0.000016121 0.000013536 -0.000029632 0.000012637 0.000010745 0.000008034 0.000005132 0.000000884 -0.000002352 0.000007408 0.000006173 0.000008962 -0.000001639 -0.000008571 0.000006302 0.000011751 0.000003399 -0.000014477 0.000026159 -0.000020979 0.000001466 0.000009489 0.000015206 -0.000006675 -0.000009472 -0.000019947 0.000014322 0.000006209 0.000009953 0.000003649 -0.000008250 -0.000013468 0.000009769 0.000013796 -0.000002548 -0.000008569 0.000000070 0.000011232 0.000008283 0.000002847 -0.000002527 -0.000015695 -0.000031222 0.000009586 -0.000009777 0.000016871 -0.000024634 0.000019048 -0.000013060 0.000001466 -0.000007939 -0.000003073 0.000003977 -0.000002695 0.000007195 0.000008525 -0.000063176 0.000000485 -0.000015094 0.000034288 -0.000017623 0.000008110 0.000023425 -0.000025572 -0.000001821 0.000010697 0.000025819 0.000000265 0.000002974 0.000007812 0.000012225 -0.000001172 0.000009741 -0.000003340 0.000034668 -0.000029670 0.000006932 -0.000010089 -0.000005473 -0.000003334 -0.000011783 -0.000002245 -0.000005953 -0.000001858 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2066,-.9469,-.1531;-2.4749,-.0039,-.0895;-3.0083,-1.4725,-.0425;2.2119,.5337,.3499;-.471,2.1853,2.5614;.9468,-1.9568,-1.3295;-2.4179,1.7734,.1106;-3.1821,2.3597,.0532;1.3499,.9384,.7138;.817,.1404,1.07;-2.0818,1.8309,1.0349;.8091,1.2858,-.1;-1.2703,1.6432,2.5935;-.9414,.7338,2.5875;3.3857,-.3012,-.2838;2.8897,-1.1324,-.4665;1.5939,-2.3289,-.6885;1.7625,-3.2372,-.9676;.0817,-1.2074,1.4052;-.7878,-1.1466,.952;.6096,-1.79,.8214;-.3215,-.9926,-2.1428;-1.097,-1.089,-1.546;-.6238,-1.2508,-3.0224;-.0399,1.6586,-1.2913;-.9274,1.8106,-.899;-.1196,.7962,-1.7524;4.0509,-.5313,.3777; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2066,-.9469,-.1531;-2.4749,-.0039,-.0895;-3.0083,-1.4725,-.0425;2.2119,.5337,.3499;-.471,2.1853,2.5614;.9468,-1.9568,-1.3295;-2.4179,1.7734,.1106;-3.1821,2.3597,.0532;1.3499,.9384,.7138;.817,.1404,1.07;-2.0818,1.8309,1.0349;.8091,1.2858,-.1;-1.2703,1.6432,2.5935;-.9414,.7338,2.5875;3.3857,-.3012,-.2838;2.8897,-1.1324,-.4665;1.5939,-2.3289,-.6885;1.7625,-3.2372,-.9676;.0817,-1.2074,1.4052;-.7878,-1.1466,.952;.6096,-1.79,.8214;-.3215,-.9926,-2.1428;-1.097,-1.089,-1.546;-.6238,-1.2508,-3.0224;-.0399,1.6586,-1.2913;-.9274,1.8106,-.899;-.1196,.7962,-1.7524;4.0509,-.5313,.3777; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 635.6765808185 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0288209782 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982507 0.000000 0.964969 1.563136 0.000000 4.687057 4.738029 5.606178 0.000000 4.493504 3.979417 5.157264 3.849306 0.000000 3.513897 4.130308 4.187287 3.259351 5.857172 0.000000 2.741206 1.789431 3.302675 4.798912 3.156936 5.225819 0.000000 3.453625 2.471199 3.837264 5.702477 3.697526 6.131164 0.964911 0.000000 4.117583 4.020268 5.037655 1.019528 2.878203 3.566504 3.906030 4.795346 0.000000 3.438041 3.493127 4.297853 1.618364 2.839878 3.189465 3.748497 4.685253 1.023546 0.000000 3.023787 2.187573 3.596055 4.537444 2.247304 5.395321 0.985165 1.566551 3.560347 3.355874 0.000000 3.752605 3.528207 4.709948 1.654110 3.087234 3.470573 3.270408 4.135996 1.037014 1.637297 3.153171 0.000000 3.889615 3.370847 4.435807 4.288499 0.966333 5.767637 2.738312 3.259047 3.300832 2.989381 1.767160 3.421512 0.000000 3.454939 3.172155 4.007085 3.871761 1.526023 5.113478 3.065240 3.753284 2.966904 2.397265 2.216925 3.254474 0.967088 0.000000 5.630952 5.871375 6.504843 1.573572 5.399255 3.127775 6.175827 7.094331 2.583852 2.936998 6.014827 3.031661 5.808439 5.295198 0.000000 5.109339 5.495055 5.923019 1.975285 5.609857 2.280255 6.078485 7.023700 2.837744 2.877031 5.979301 3.211106 5.862948 5.242851 0.985063 0.000000 4.079231 4.724369 4.725534 3.107139 5.933270 0.983935 5.793235 6.733693 3.563884 3.129417 5.812465 3.745390 5.895153 5.151698 2.736049 1.777645 0.000000 4.654270 5.401925 5.170115 4.019572 6.844411 1.560678 6.613909 7.537600 4.520293 4.056342 6.668894 4.703055 6.760012 5.976510 3.423826 2.439628 0.965053 0.000000 2.780732 3.196742 3.422577 2.946677 3.626747 2.964507 4.099912 5.020437 2.586692 1.571532 3.748284 3.001799 3.371430 2.492638 3.819700 3.375464 2.815610 3.546101 0.000000 1.809475 2.288484 2.454742 3.490625 3.713809 2.978347 3.448440 4.339913 2.995654 2.060521 3.247647 3.094115 3.272701 2.496906 4.433972 3.941678 3.124334 3.815667 0.982392 0.000000 3.097008 3.678921 3.733125 2.861687 4.472012 2.183525 4.729573 5.673378 2.829137 1.957408 4.516702 3.217032 4.296729 3.448871 3.338363 2.700005 1.881178 2.573674 0.979229 1.543952 0.000000 2.741303 3.135441 3.443928 3.867973 5.679020 1.788734 4.138080 4.923740 3.831787 3.591911 4.600977 3.262245 5.502775 5.073551 4.204414 3.625135 2.751243 3.280554 3.577284 3.133586 3.207685 0.000000 1.786499 2.279814 2.461827 4.144490 5.290005 2.230914 3.561263 4.335707 3.899322 3.466749 4.019587 3.371037 4.962941 4.520306 4.723201 4.130576 3.084416 3.622959 3.180098 2.517793 3.001432 0.983330 0.000000 3.291004 3.685602 3.822954 4.753794 6.558207 2.414747 4.709678 5.388896 4.758991 4.556244 5.299557 4.126545 6.350783 5.959151 4.947539 4.346490 3.395227 3.723166 4.483678 3.979227 4.072698 0.965317 1.558822 0.000000 3.574735 3.183965 4.491601 3.004994 3.912421 3.747796 2.762886 3.488938 2.543781 2.935118 3.100080 1.509668 4.075066 4.088209 4.073147 4.129548 4.351168 5.227033 3.937030 3.668990 4.096150 2.798763 2.954944 3.435487 0.000000 3.129921 2.518430 3.980220 3.611877 3.510448 4.229745 1.800665 2.508382 2.923657 3.115938 2.252369 1.982217 3.513291 3.649039 4.841537 4.839306 4.851406 5.720112 3.928866 3.491560 4.276257 3.126001 2.975731 3.738111 0.982156 0.000000 3.154663 2.992181 4.051598 3.150313 4.545558 2.982432 3.115783 3.883772 2.874314 3.045150 3.562319 1.957673 4.574766 4.417484 3.955732 3.798582 3.719409 4.519523 3.745052 3.396355 3.720836 1.842014 2.133564 2.461258 0.981130 1.552340 0.000000 6.293718 6.563785 7.134047 2.125260 5.709356 3.818673 6.872293 7.796138 3.093333 3.374749 6.604720 3.746915 6.160704 5.604202 0.965930 1.556366 3.225678 3.790584 4.155415 4.911394 3.691051 5.067885 5.523853 5.825077 4.931139 5.647811 4.867483 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2779,1.7853,-.9775;-1.9886,1.4117,-.4113;-1.7009,2.4102,-1.579;1.4512,-1.6917,.5815;-2.1943,-2.5608,-.2971;2.139,1.3797,-.2649;-2.8903,.3488,.7109;-3.7935,.505,1.0125;.4406,-1.6743,.4481;.3051,-1.2224,-.4603;-2.9044,-.4836,.1842;.0529,-1.0098,1.1434;-2.585,-1.8761,-.856;-1.8578,-1.5909,-1.4262;3.0085,-1.4793,.6585;3.0715,-.6683,.1029;2.6747,.7864,-.8386;3.347,1.3414,-1.2523;.286,-.3693,-1.78;-.3282,.3752,-1.597;1.1744,.0317,-1.6862;.8466,2.1262,.7211;.0928,2.1933,.0932;.9764,3.0117,1.0828;-.4934,.0626,2.0549;-1.4059,.2023,1.7195;.004,.8511,1.7494;3.482,-2.1679,.1741; 0.9619899 0.6064888 0.5328805 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.76D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.770727743182 -688.770727743 1 6.863464904674e+02 -2.884223885845e+03 8.734481896997e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT154S Tue Aug 1 13:12:16 2023 -19.17627 -19.14067 -19.13778 -19.13655 -19.13620 -19.13519 -19.13468 -19.13104 -19.13032 -1.08179 -1.03703 -1.03206 -1.02823 -1.02408 -1.02141 -1.01656 -1.01020 -1.00674 -0.57202 -0.56696 -0.55633 -0.55368 -0.54928 -0.54312 -0.53975 -0.53531 -0.53437 -0.52956 -0.44526 -0.44223 -0.42451 -0.42227 -0.41695 -0.40675 -0.39959 -0.39413 -0.37980 -0.34158 -0.33876 -0.33611 -0.33504 -0.33321 -0.33298 -0.33142 -0.33075 -0.00031 0.02965 0.03976 0.05490 0.06481 0.07048 0.08886 0.09489 0.10365 0.11360 0.12251 0.13031 0.13631 0.14398 0.14676 0.15399 0.15925 0.16265 0.16901 0.17511 0.18459 0.18779 0.19238 0.20138 0.20602 0.20981 0.21683 0.22284 0.22755 0.23912 0.24140 0.24896 0.25145 0.25745 0.26445 0.26646 0.27253 0.27359 0.28002 0.28471 0.29126 0.29497 0.30091 0.30520 0.33415 0.34675 0.35272 0.38659 0.40198 0.42744 0.43458 0.44785 0.46002 0.46314 0.48284 0.50269 0.50633 0.52617 0.52754 0.53972 0.54964 0.56181 0.56691 0.57780 0.58962 0.59705 0.61258 0.61535 0.63273 0.63917 0.64979 0.67411 0.68499 0.70109 0.88298 0.90445 0.91832 0.94121 0.95351 0.97093 0.97433 0.98229 0.98854 1.00184 1.01091 1.02082 1.02938 1.03780 1.05310 1.05430 1.06278 1.07097 1.08260 1.08617 1.09792 1.10235 1.10891 1.11974 1.12695 1.15106 1.15440 1.19447 1.20641 1.24694 1.26397 1.27340 1.28478 1.29066 1.29651 1.32202 1.33281 1.34304 1.35057 1.36315 1.38399 1.39024 1.40893 1.42425 1.43520 1.43618 1.44511 1.48170 1.51074 1.52306 1.54579 1.55660 1.56298 1.58083 1.58671 1.59739 1.60858 1.61104 1.63766 1.64230 1.66116 1.67134 1.71378 1.71641 1.73985 1.74411 1.75568 1.77810 1.79537 1.82132 1.82389 1.83710 1.87492 2.00384 2.01526 2.03263 2.03884 2.04662 2.05317 2.12088 2.19758 2.20228 2.22789 2.25389 2.27203 2.29191 2.32583 2.33964 2.37144 2.38155 2.39928 2.47572 2.48051 2.52944 2.54690 2.55964 2.57698 2.60055 2.63180 2.65154 2.68805 2.69456 2.71278 2.72768 2.73842 2.76099 2.80053 2.81366 2.82262 2.89985 2.91446 2.94996 3.06816 3.07082 3.07844 3.09001 3.09877 3.11303 3.12617 3.13349 3.13933 3.14064 3.16306 3.16440 3.17316 3.17893 3.18553 3.19747 3.28278 3.28639 3.29549 3.30870 3.31929 3.32506 3.32975 3.33815 3.34188 3.36774 3.47498 3.65404 3.67284 3.68628 3.70608 3.71259 3.72132 3.73861 3.74203 3.85663 3.88003 3.90297 3.90563 3.91734 3.93123 3.93235 3.93726 3.95091 3.95126 4.96713 4.98622 4.99496 5.00399 5.01159 5.03253 5.03456 5.05594 5.21758 5.37313 5.39022 5.41199 5.42039 5.45140 5.46539 5.47498 5.49263 5.59524 5.62887 5.64100 5.65384 5.65827 5.66722 5.68505 5.69848 5.71916 5.73442 49.85238 49.88943 49.89815 49.90860 49.91032 49.91943 49.92762 49.95113 49.99290 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.733542 0.388584 0.365643 0.515301 0.301832 0.373461 -0.782123 0.368972 -0.650620 0.429571 0.423824 0.489083 -0.591762 0.317912 -0.722172 0.403638 -0.715428 0.364929 -0.696086 0.372708 0.369751 -0.708689 0.387086 0.355556 -0.713319 0.393616 0.358944 0.333330 1.00000 0.2299 4.6605 -2.5511 5.3180 -27.3586 -32.1941 -66.0841 -4.1885 -9.7153 -2.1810 14.5203 9.6849 -24.2052 -4.1885 -9.7153 -2.1810 10.8205 38.1133 -17.3502 20.8276 24.6499 -10.9272 -5.0984 24.6805 -1.6711 14.4216 -1006.2781 -522.0439 -595.1516 -107.1876 -217.9190 -16.7930 2.5521 -1.4533 -17.8743 -242.1361 -307.3902 -180.3600 -33.8466 -3.6052 -1.2364 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF6water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7707277 RMSD=6.858e-10 Dipole=-1.1145258,-1.6760251,-0.5712768 Quadrupole=9.4327144,0.3449068,-9.7776212,-7.1577558,7.8368975,10.2773053 PG=C01 [X(H19O9)] 0 -2.206600294 -0.9468822392 -0.1531118079 0 -2.4749455072 -0.0038726387 -0.0895260417 0 -3.008289434 -1.4724527134 -0.0424961585 0 2.2119404191 0.5336548563 0.3498909023 0 -0.4710260263 2.1853191313 2.5614177752 0 0.9467536299 -1.956773572 -1.3295253448 0 -2.4178889755 1.7734116549 0.1106426043 0 -3.1821153852 2.3596779338 0.0531735744 0 1.3498761957 0.9384288645 0.7138161802 0 0.8169649153 0.1404280899 1.0699723533 0 -2.0817980849 1.830940687 1.0349168363 0 0.809094503 1.285786022 -0.1000001696 0 -1.2703447894 1.6432313464 2.5934937874 0 -0.9413889406 0.7338291677 2.5875182764 0 3.385679198 -0.3011620242 -0.2837867516 0 2.8897420441 -1.1324349481 -0.4664919117 0 1.5938725884 -2.3288694666 -0.68850272 0 1.7624555805 -3.2371583309 -0.9676406418 0 0.081709901 -1.2074444224 1.4051609666 0 -0.7878132132 -1.1466324246 0.9520317642 0 0.6096000366 -1.7900218218 0.8213585138 0 -0.3214787458 -0.9925678105 -2.1428284849 0 -1.0970301524 -1.0889892883 -1.5460365078 0 -0.6238089024 -1.2508374237 -3.0224483576 0 -0.0399069607 1.6586129422 -1.2913416642 0 -0.9273812854 1.8105880612 -0.8990102534 0 -0.1195619781 0.7962335585 -1.7523982415 0 4.0509121642 -0.5313055056 0.3776661281 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2066,-.9469,-.1531;-2.4749,-.0039,-.0895;-3.0083,-1.4725,-.0425;2.2119,.5337,.3499;-.471,2.1853,2.5614;.9468,-1.9568,-1.3295;-2.4179,1.7734,.1106;-3.1821,2.3597,.0532;1.3499,.9384,.7138;.817,.1404,1.07;-2.0818,1.8309,1.0349;.8091,1.2858,-.1;-1.2703,1.6432,2.5935;-.9414,.7338,2.5875;3.3857,-.3012,-.2838;2.8897,-1.1324,-.4665;1.5939,-2.3289,-.6885;1.7625,-3.2372,-.9676;.0817,-1.2074,1.4052;-.7878,-1.1466,.952;.6096,-1.79,.8214;-.3215,-.9926,-2.1428;-1.097,-1.089,-1.546;-.6238,-1.2508,-3.0224;-.0399,1.6586,-1.2913;-.9274,1.8106,-.899;-.1196,.7962,-1.7524;4.0509,-.5313,.3777; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 635.6765808185 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0288209782 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982507 0.000000 0.964969 1.563136 0.000000 4.687057 4.738029 5.606178 0.000000 4.493504 3.979417 5.157264 3.849306 0.000000 3.513897 4.130308 4.187287 3.259351 5.857172 0.000000 2.741206 1.789431 3.302675 4.798912 3.156936 5.225819 0.000000 3.453625 2.471199 3.837264 5.702477 3.697526 6.131164 0.964911 0.000000 4.117583 4.020268 5.037655 1.019528 2.878203 3.566504 3.906030 4.795346 0.000000 3.438041 3.493127 4.297853 1.618364 2.839878 3.189465 3.748497 4.685253 1.023546 0.000000 3.023787 2.187573 3.596055 4.537444 2.247304 5.395321 0.985165 1.566551 3.560347 3.355874 0.000000 3.752605 3.528207 4.709948 1.654110 3.087234 3.470573 3.270408 4.135996 1.037014 1.637297 3.153171 0.000000 3.889615 3.370847 4.435807 4.288499 0.966333 5.767637 2.738312 3.259047 3.300832 2.989381 1.767160 3.421512 0.000000 3.454939 3.172155 4.007085 3.871761 1.526023 5.113478 3.065240 3.753284 2.966904 2.397265 2.216925 3.254474 0.967088 0.000000 5.630952 5.871375 6.504843 1.573572 5.399255 3.127775 6.175827 7.094331 2.583852 2.936998 6.014827 3.031661 5.808439 5.295198 0.000000 5.109339 5.495055 5.923019 1.975285 5.609857 2.280255 6.078485 7.023700 2.837744 2.877031 5.979301 3.211106 5.862948 5.242851 0.985063 0.000000 4.079231 4.724369 4.725534 3.107139 5.933270 0.983935 5.793235 6.733693 3.563884 3.129417 5.812465 3.745390 5.895153 5.151698 2.736049 1.777645 0.000000 4.654270 5.401925 5.170115 4.019572 6.844411 1.560678 6.613909 7.537600 4.520293 4.056342 6.668894 4.703055 6.760012 5.976510 3.423826 2.439628 0.965053 0.000000 2.780732 3.196742 3.422577 2.946677 3.626747 2.964507 4.099912 5.020437 2.586692 1.571532 3.748284 3.001799 3.371430 2.492638 3.819700 3.375464 2.815610 3.546101 0.000000 1.809475 2.288484 2.454742 3.490625 3.713809 2.978347 3.448440 4.339913 2.995654 2.060521 3.247647 3.094115 3.272701 2.496906 4.433972 3.941678 3.124334 3.815667 0.982392 0.000000 3.097008 3.678921 3.733125 2.861687 4.472012 2.183525 4.729573 5.673378 2.829137 1.957408 4.516702 3.217032 4.296729 3.448871 3.338363 2.700005 1.881178 2.573674 0.979229 1.543952 0.000000 2.741303 3.135441 3.443928 3.867973 5.679020 1.788734 4.138080 4.923740 3.831787 3.591911 4.600977 3.262245 5.502775 5.073551 4.204414 3.625135 2.751243 3.280554 3.577284 3.133586 3.207685 0.000000 1.786499 2.279814 2.461827 4.144490 5.290005 2.230914 3.561263 4.335707 3.899322 3.466749 4.019587 3.371037 4.962941 4.520306 4.723201 4.130576 3.084416 3.622959 3.180098 2.517793 3.001432 0.983330 0.000000 3.291004 3.685602 3.822954 4.753794 6.558207 2.414747 4.709678 5.388896 4.758991 4.556244 5.299557 4.126545 6.350783 5.959151 4.947539 4.346490 3.395227 3.723166 4.483678 3.979227 4.072698 0.965317 1.558822 0.000000 3.574735 3.183965 4.491601 3.004994 3.912421 3.747796 2.762886 3.488938 2.543781 2.935118 3.100080 1.509668 4.075066 4.088209 4.073147 4.129548 4.351168 5.227033 3.937030 3.668990 4.096150 2.798763 2.954944 3.435487 0.000000 3.129921 2.518430 3.980220 3.611877 3.510448 4.229745 1.800665 2.508382 2.923657 3.115938 2.252369 1.982217 3.513291 3.649039 4.841537 4.839306 4.851406 5.720112 3.928866 3.491560 4.276257 3.126001 2.975731 3.738111 0.982156 0.000000 3.154663 2.992181 4.051598 3.150313 4.545558 2.982432 3.115783 3.883772 2.874314 3.045150 3.562319 1.957673 4.574766 4.417484 3.955732 3.798582 3.719409 4.519523 3.745052 3.396355 3.720836 1.842014 2.133564 2.461258 0.981130 1.552340 0.000000 6.293718 6.563785 7.134047 2.125260 5.709356 3.818673 6.872293 7.796138 3.093333 3.374749 6.604720 3.746915 6.160704 5.604202 0.965930 1.556366 3.225678 3.790584 4.155415 4.911394 3.691051 5.067885 5.523853 5.825077 4.931139 5.647811 4.867483 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2779,1.7853,-.9775;-1.9886,1.4117,-.4113;-1.7009,2.4102,-1.579;1.4512,-1.6917,.5815;-2.1943,-2.5608,-.2971;2.139,1.3797,-.2649;-2.8903,.3488,.7109;-3.7935,.505,1.0125;.4406,-1.6743,.4481;.3051,-1.2224,-.4603;-2.9044,-.4836,.1842;.0529,-1.0098,1.1434;-2.585,-1.8761,-.856;-1.8578,-1.5909,-1.4262;3.0085,-1.4793,.6585;3.0715,-.6683,.1029;2.6747,.7864,-.8386;3.347,1.3414,-1.2523;.286,-.3693,-1.78;-.3282,.3752,-1.597;1.1744,.0317,-1.6862;.8466,2.1262,.7211;.0928,2.1933,.0932;.9764,3.0117,1.0828;-.4934,.0626,2.0549;-1.4059,.2023,1.7195;.004,.8511,1.7494;3.482,-2.1679,.1741; 0.9619899 0.6064888 0.5328805 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.76D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.770727743182 -688.770727743 1 6.863464904674e+02 -2.884223885845e+03 8.734481896997e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2118.700S Tue Aug 1 13:17:17 2023 -19.17627 -19.14067 -19.13778 -19.13655 -19.13620 -19.13519 -19.13468 -19.13104 -19.13032 -1.08179 -1.03703 -1.03206 -1.02823 -1.02408 -1.02141 -1.01656 -1.01020 -1.00674 -0.57202 -0.56696 -0.55633 -0.55368 -0.54928 -0.54312 -0.53975 -0.53531 -0.53437 -0.52956 -0.44526 -0.44223 -0.42451 -0.42227 -0.41695 -0.40675 -0.39959 -0.39413 -0.37980 -0.34158 -0.33876 -0.33611 -0.33504 -0.33321 -0.33298 -0.33142 -0.33075 -0.00031 0.02965 0.03976 0.05490 0.06481 0.07048 0.08886 0.09489 0.10365 0.11360 0.12251 0.13031 0.13631 0.14398 0.14676 0.15399 0.15925 0.16265 0.16901 0.17511 0.18459 0.18779 0.19238 0.20138 0.20602 0.20981 0.21683 0.22284 0.22755 0.23912 0.24140 0.24896 0.25145 0.25745 0.26445 0.26646 0.27253 0.27359 0.28002 0.28471 0.29126 0.29497 0.30091 0.30520 0.33415 0.34675 0.35272 0.38659 0.40198 0.42744 0.43458 0.44785 0.46002 0.46314 0.48284 0.50269 0.50633 0.52617 0.52754 0.53972 0.54964 0.56181 0.56691 0.57780 0.58962 0.59705 0.61258 0.61535 0.63273 0.63917 0.64979 0.67411 0.68499 0.70109 0.88298 0.90445 0.91832 0.94121 0.95351 0.97093 0.97433 0.98229 0.98854 1.00184 1.01091 1.02082 1.02938 1.03780 1.05310 1.05430 1.06278 1.07097 1.08260 1.08617 1.09792 1.10235 1.10891 1.11974 1.12695 1.15106 1.15440 1.19447 1.20641 1.24694 1.26397 1.27340 1.28478 1.29066 1.29651 1.32202 1.33281 1.34304 1.35057 1.36315 1.38399 1.39024 1.40893 1.42425 1.43520 1.43618 1.44511 1.48170 1.51074 1.52306 1.54579 1.55660 1.56298 1.58083 1.58671 1.59739 1.60858 1.61104 1.63766 1.64230 1.66116 1.67134 1.71378 1.71641 1.73985 1.74411 1.75568 1.77810 1.79537 1.82132 1.82389 1.83710 1.87492 2.00384 2.01526 2.03263 2.03884 2.04662 2.05317 2.12088 2.19758 2.20228 2.22789 2.25389 2.27203 2.29191 2.32583 2.33964 2.37144 2.38155 2.39928 2.47572 2.48051 2.52944 2.54690 2.55964 2.57698 2.60055 2.63180 2.65154 2.68805 2.69456 2.71278 2.72768 2.73842 2.76099 2.80053 2.81366 2.82262 2.89985 2.91446 2.94996 3.06816 3.07082 3.07844 3.09001 3.09877 3.11303 3.12617 3.13349 3.13933 3.14064 3.16306 3.16440 3.17316 3.17893 3.18553 3.19747 3.28278 3.28639 3.29549 3.30870 3.31929 3.32506 3.32975 3.33815 3.34188 3.36774 3.47498 3.65404 3.67284 3.68628 3.70608 3.71259 3.72132 3.73861 3.74203 3.85663 3.88003 3.90297 3.90563 3.91734 3.93123 3.93235 3.93726 3.95091 3.95126 4.96713 4.98622 4.99496 5.00399 5.01159 5.03253 5.03456 5.05594 5.21758 5.37313 5.39022 5.41199 5.42039 5.45140 5.46539 5.47498 5.49263 5.59524 5.62887 5.64100 5.65384 5.65827 5.66722 5.68505 5.69848 5.71916 5.73442 49.85238 49.88943 49.89815 49.90860 49.91032 49.91943 49.92762 49.95113 49.99290 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.733542 0.388584 0.365643 0.515301 0.301832 0.373461 -0.782123 0.368972 -0.650620 0.429571 0.423824 0.489083 -0.591762 0.317912 -0.722172 0.403638 -0.715428 0.364929 -0.696086 0.372708 0.369751 -0.708689 0.387086 0.355556 -0.713319 0.393616 0.358944 0.333330 1.00000 0.2299 4.6605 -2.5511 5.3180 -27.3586 -32.1941 -66.0841 -4.1885 -9.7153 -2.1810 14.5203 9.6849 -24.2052 -4.1885 -9.7153 -2.1810 10.8205 38.1133 -17.3502 20.8276 24.6499 -10.9272 -5.0984 24.6805 -1.6711 14.4216 -1006.2781 -522.0439 -595.1516 -107.1876 -217.9190 -16.7930 2.5521 -1.4533 -17.8743 -242.1361 -307.3902 -180.3600 -33.8466 -3.6052 -1.2364 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF6 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7707277 RMSD=6.858e-10 Dipole=-1.1145258,-1.6760251,-0.5712768 Quadrupole=9.4327144,0.3449068,-9.7776212,-7.1577558,7.8368975,10.2773053 PG=C01 [X(H19O9)] 0 -2.206600294 -0.9468822392 -0.1531118079 0 -2.4749455072 -0.0038726387 -0.0895260417 0 -3.008289434 -1.4724527134 -0.0424961585 0 2.2119404191 0.5336548563 0.3498909023 0 -0.4710260263 2.1853191313 2.5614177752 0 0.9467536299 -1.956773572 -1.3295253448 0 -2.4178889755 1.7734116549 0.1106426043 0 -3.1821153852 2.3596779338 0.0531735744 0 1.3498761957 0.9384288645 0.7138161802 0 0.8169649153 0.1404280899 1.0699723533 0 -2.0817980849 1.830940687 1.0349168363 0 0.809094503 1.285786022 -0.1000001696 0 -1.2703447894 1.6432313464 2.5934937874 0 -0.9413889406 0.7338291677 2.5875182764 0 3.385679198 -0.3011620242 -0.2837867516 0 2.8897420441 -1.1324349481 -0.4664919117 0 1.5938725884 -2.3288694666 -0.68850272 0 1.7624555805 -3.2371583309 -0.9676406418 0 0.081709901 -1.2074444224 1.4051609666 0 -0.7878132132 -1.1466324246 0.9520317642 0 0.6096000366 -1.7900218218 0.8213585138 0 -0.3214787458 -0.9925678105 -2.1428284849 0 -1.0970301524 -1.0889892883 -1.5460365078 0 -0.6238089024 -1.2508374237 -3.0224483576 0 -0.0399069607 1.6586129422 -1.2913416642 0 -0.9273812854 1.8105880612 -0.8990102534 0 -0.1195619781 0.7962335585 -1.7523982415 0 4.0509121642 -0.5313055056 0.3776661281 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2066,-.9469,-.1531;-2.4749,-.0039,-.0895;-3.0083,-1.4725,-.0425;2.2119,.5337,.3499;-.471,2.1853,2.5614;.9468,-1.9568,-1.3295;-2.4179,1.7734,.1106;-3.1821,2.3597,.0532;1.3499,.9384,.7138;.817,.1404,1.07;-2.0818,1.8309,1.0349;.8091,1.2858,-.1;-1.2703,1.6432,2.5935;-.9414,.7338,2.5875;3.3857,-.3012,-.2838;2.8897,-1.1324,-.4665;1.5939,-2.3289,-.6885;1.7625,-3.2372,-.9676;.0817,-1.2074,1.4052;-.7878,-1.1466,.952;.6096,-1.79,.8214;-.3215,-.9926,-2.1428;-1.097,-1.089,-1.546;-.6238,-1.2508,-3.0224;-.0399,1.6586,-1.2913;-.9274,1.8106,-.899;-.1196,.7962,-1.7524;4.0509,-.5313,.3777; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 635.6765808185 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0288209782 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982507 0.000000 0.964969 1.563136 0.000000 4.687057 4.738029 5.606178 0.000000 4.493504 3.979417 5.157264 3.849306 0.000000 3.513897 4.130308 4.187287 3.259351 5.857172 0.000000 2.741206 1.789431 3.302675 4.798912 3.156936 5.225819 0.000000 3.453625 2.471199 3.837264 5.702477 3.697526 6.131164 0.964911 0.000000 4.117583 4.020268 5.037655 1.019528 2.878203 3.566504 3.906030 4.795346 0.000000 3.438041 3.493127 4.297853 1.618364 2.839878 3.189465 3.748497 4.685253 1.023546 0.000000 3.023787 2.187573 3.596055 4.537444 2.247304 5.395321 0.985165 1.566551 3.560347 3.355874 0.000000 3.752605 3.528207 4.709948 1.654110 3.087234 3.470573 3.270408 4.135996 1.037014 1.637297 3.153171 0.000000 3.889615 3.370847 4.435807 4.288499 0.966333 5.767637 2.738312 3.259047 3.300832 2.989381 1.767160 3.421512 0.000000 3.454939 3.172155 4.007085 3.871761 1.526023 5.113478 3.065240 3.753284 2.966904 2.397265 2.216925 3.254474 0.967088 0.000000 5.630952 5.871375 6.504843 1.573572 5.399255 3.127775 6.175827 7.094331 2.583852 2.936998 6.014827 3.031661 5.808439 5.295198 0.000000 5.109339 5.495055 5.923019 1.975285 5.609857 2.280255 6.078485 7.023700 2.837744 2.877031 5.979301 3.211106 5.862948 5.242851 0.985063 0.000000 4.079231 4.724369 4.725534 3.107139 5.933270 0.983935 5.793235 6.733693 3.563884 3.129417 5.812465 3.745390 5.895153 5.151698 2.736049 1.777645 0.000000 4.654270 5.401925 5.170115 4.019572 6.844411 1.560678 6.613909 7.537600 4.520293 4.056342 6.668894 4.703055 6.760012 5.976510 3.423826 2.439628 0.965053 0.000000 2.780732 3.196742 3.422577 2.946677 3.626747 2.964507 4.099912 5.020437 2.586692 1.571532 3.748284 3.001799 3.371430 2.492638 3.819700 3.375464 2.815610 3.546101 0.000000 1.809475 2.288484 2.454742 3.490625 3.713809 2.978347 3.448440 4.339913 2.995654 2.060521 3.247647 3.094115 3.272701 2.496906 4.433972 3.941678 3.124334 3.815667 0.982392 0.000000 3.097008 3.678921 3.733125 2.861687 4.472012 2.183525 4.729573 5.673378 2.829137 1.957408 4.516702 3.217032 4.296729 3.448871 3.338363 2.700005 1.881178 2.573674 0.979229 1.543952 0.000000 2.741303 3.135441 3.443928 3.867973 5.679020 1.788734 4.138080 4.923740 3.831787 3.591911 4.600977 3.262245 5.502775 5.073551 4.204414 3.625135 2.751243 3.280554 3.577284 3.133586 3.207685 0.000000 1.786499 2.279814 2.461827 4.144490 5.290005 2.230914 3.561263 4.335707 3.899322 3.466749 4.019587 3.371037 4.962941 4.520306 4.723201 4.130576 3.084416 3.622959 3.180098 2.517793 3.001432 0.983330 0.000000 3.291004 3.685602 3.822954 4.753794 6.558207 2.414747 4.709678 5.388896 4.758991 4.556244 5.299557 4.126545 6.350783 5.959151 4.947539 4.346490 3.395227 3.723166 4.483678 3.979227 4.072698 0.965317 1.558822 0.000000 3.574735 3.183965 4.491601 3.004994 3.912421 3.747796 2.762886 3.488938 2.543781 2.935118 3.100080 1.509668 4.075066 4.088209 4.073147 4.129548 4.351168 5.227033 3.937030 3.668990 4.096150 2.798763 2.954944 3.435487 0.000000 3.129921 2.518430 3.980220 3.611877 3.510448 4.229745 1.800665 2.508382 2.923657 3.115938 2.252369 1.982217 3.513291 3.649039 4.841537 4.839306 4.851406 5.720112 3.928866 3.491560 4.276257 3.126001 2.975731 3.738111 0.982156 0.000000 3.154663 2.992181 4.051598 3.150313 4.545558 2.982432 3.115783 3.883772 2.874314 3.045150 3.562319 1.957673 4.574766 4.417484 3.955732 3.798582 3.719409 4.519523 3.745052 3.396355 3.720836 1.842014 2.133564 2.461258 0.981130 1.552340 0.000000 6.293718 6.563785 7.134047 2.125260 5.709356 3.818673 6.872293 7.796138 3.093333 3.374749 6.604720 3.746915 6.160704 5.604202 0.965930 1.556366 3.225678 3.790584 4.155415 4.911394 3.691051 5.067885 5.523853 5.825077 4.931139 5.647811 4.867483 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2779,1.7853,-.9775;-1.9886,1.4117,-.4113;-1.7009,2.4102,-1.579;1.4512,-1.6917,.5815;-2.1943,-2.5608,-.2971;2.139,1.3797,-.2649;-2.8903,.3488,.7109;-3.7935,.505,1.0125;.4406,-1.6743,.4481;.3051,-1.2224,-.4603;-2.9044,-.4836,.1842;.0529,-1.0098,1.1434;-2.585,-1.8761,-.856;-1.8578,-1.5909,-1.4262;3.0085,-1.4793,.6585;3.0715,-.6683,.1029;2.6747,.7864,-.8386;3.347,1.3414,-1.2523;.286,-.3693,-1.78;-.3282,.3752,-1.597;1.1744,.0317,-1.6862;.8466,2.1262,.7211;.0928,2.1933,.0932;.9764,3.0117,1.0828;-.4934,.0626,2.0549;-1.4059,.2023,1.7195;.004,.8511,1.7494;3.482,-2.1679,.1741; 0.9619899 0.6064888 0.5328805 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 9.05D-05 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.778078590750 -688.795093238076 -0.017014647326 -688.795158191906 -0.000064953829 -688.795170439831 -0.000012247925 -688.795176438047 -0.000005998216 -688.795176490416 -0.000000052369 -688.795176514838 -0.000000024422 -688.795176514915 -0.000000000077 -688.795176514950 -0.000000000035 -688.795176515 9 6.862869467471e+02 -2.884378703583e+03 8.736381023866e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2480.800S Tue Aug 1 13:22:28 2023 -19.17569 -19.14045 -19.13763 -19.13635 -19.13595 -19.13492 -19.13446 -19.13096 -19.13016 -1.08070 -1.03618 -1.03114 -1.02724 -1.02316 -1.02048 -1.01565 -1.00920 -1.00584 -0.57090 -0.56593 -0.55540 -0.55272 -0.54828 -0.54201 -0.53871 -0.53436 -0.53343 -0.52855 -0.44528 -0.44222 -0.42465 -0.42232 -0.41718 -0.40691 -0.39967 -0.39422 -0.37989 -0.34190 -0.33903 -0.33636 -0.33530 -0.33343 -0.33322 -0.33163 -0.33096 -0.00127 0.02823 0.03828 0.05334 0.06285 0.06835 0.08740 0.09369 0.10268 0.11294 0.12139 0.12957 0.13484 0.14249 0.14527 0.15201 0.15703 0.16119 0.16738 0.17271 0.18230 0.18568 0.18800 0.19803 0.20340 0.20700 0.21265 0.21730 0.22337 0.23544 0.23653 0.24542 0.24848 0.25448 0.26195 0.26355 0.26908 0.27048 0.27607 0.28164 0.28666 0.29060 0.29682 0.29880 0.32348 0.33914 0.34604 0.36510 0.38462 0.40509 0.41776 0.42942 0.44568 0.45119 0.45890 0.47006 0.48186 0.48579 0.49967 0.50514 0.50884 0.52268 0.52951 0.53287 0.54211 0.54310 0.55318 0.55782 0.56432 0.58784 0.58955 0.60402 0.61427 0.62276 0.62822 0.64293 0.65172 0.66402 0.67458 0.67983 0.69781 0.70013 0.71053 0.72634 0.73006 0.74866 0.75829 0.76164 0.76872 0.77788 0.80122 0.80604 0.81860 0.83182 0.84784 0.85153 0.85761 0.85855 0.86944 0.87833 0.87855 0.88641 0.89077 0.89730 0.90926 0.91540 0.92428 0.93210 0.93754 0.94868 0.95845 0.96923 0.97057 0.98248 0.98656 0.98802 0.99883 1.00963 1.01631 1.02950 1.03303 1.03946 1.04929 1.05534 1.06048 1.07685 1.09342 1.09965 1.10158 1.10689 1.11864 1.12068 1.14011 1.14668 1.15630 1.17069 1.17461 1.18140 1.18679 1.19794 1.20190 1.21715 1.22664 1.23247 1.24625 1.25225 1.25972 1.28182 1.28454 1.29259 1.30580 1.30919 1.31676 1.33829 1.34538 1.35225 1.36845 1.38293 1.38547 1.39779 1.40623 1.42408 1.43017 1.44715 1.45687 1.46149 1.49056 1.49428 1.51344 1.53189 1.53639 1.54310 1.55591 1.56257 1.57339 1.57910 1.58590 1.60151 1.61283 1.63893 1.66251 1.66848 1.67467 1.69886 1.72532 1.74174 1.75806 1.77263 1.78822 1.79973 1.81494 1.82667 1.87674 1.89274 1.92459 1.95291 1.96656 1.98362 2.06442 2.07794 2.10202 2.12000 2.15604 2.18518 2.19576 2.21886 2.25683 2.28854 2.31642 2.33253 2.37107 2.38977 2.69437 2.69724 2.71607 2.73928 2.74888 2.75732 2.76611 2.78321 2.79529 2.80735 2.82622 2.84821 2.86452 2.90766 2.97493 2.98015 3.01468 3.04212 3.06694 3.08148 3.13200 3.14703 3.15748 3.17088 3.18526 3.21062 3.22887 3.24410 3.24776 3.27467 3.28568 3.29207 3.30626 3.31317 3.33606 3.34509 3.36411 3.37656 3.37764 3.38387 3.39920 3.41224 3.41834 3.42574 3.43339 3.43893 3.45751 3.46124 3.46515 3.47444 3.48159 3.49966 3.50623 3.51561 3.52498 3.53976 3.54265 3.55409 3.55836 3.56743 3.58684 3.59888 3.61343 3.61622 3.70966 3.77757 3.79415 3.82301 3.84652 3.86505 3.91897 3.94228 3.95830 4.00158 4.02042 4.02462 4.03715 4.04633 4.05991 4.07734 4.09395 4.11975 4.14140 4.15563 4.16815 4.17650 4.20023 4.20935 4.23585 4.24689 4.26657 4.27048 4.29239 4.33793 4.35126 4.35479 4.36717 4.37659 4.39096 4.39647 4.41204 4.43722 4.58693 4.61687 4.63609 4.63818 4.64644 4.65152 4.68383 4.73320 4.74049 4.79085 4.82132 4.82562 4.83519 4.85788 4.86589 4.87318 4.87995 4.92202 4.94631 5.02660 5.04117 5.06578 5.07435 5.12196 5.13230 5.13780 5.14723 5.16229 5.17843 5.19243 5.20397 5.21221 5.22451 5.23199 5.24800 5.27040 5.27313 5.27863 5.28220 5.29997 5.31415 5.32509 5.34480 5.35748 5.36584 5.37718 5.38290 5.39229 5.39596 5.40226 5.41159 5.41433 5.43434 5.43922 5.44641 5.45255 5.46001 5.47148 5.50251 5.51303 5.52025 5.52715 5.53697 5.55454 5.57523 5.58024 5.58809 5.59130 5.59617 5.59949 5.61423 5.62922 5.63123 5.67289 5.68810 5.69813 5.70644 5.72398 5.73900 5.75448 5.77209 5.78078 5.79468 5.79901 5.82175 5.83316 5.85197 5.88884 5.95558 5.97650 6.74941 6.78287 6.94145 6.94550 6.96232 6.96391 6.97461 6.98787 6.99684 7.00526 7.01507 7.02494 7.03760 7.04163 7.06651 7.08867 7.09681 7.12269 7.18100 14.35415 14.36368 14.37015 14.37222 14.37739 14.38128 14.38230 14.38969 14.39698 14.40305 14.41367 14.41940 14.43086 14.43284 14.44395 14.44464 14.44659 14.45407 14.46064 14.47047 14.47362 14.48147 14.49215 14.49417 14.51025 14.51559 14.52732 14.65496 14.66517 14.67312 14.67835 14.68140 14.68722 14.69865 14.70441 14.86031 14.90240 15.04486 15.05546 15.05985 15.06116 15.06447 15.06856 15.07107 15.08984 49.98703 50.00332 50.01529 50.03287 50.04454 50.05087 50.06020 50.08649 50.09977 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.711392 0.413358 0.319060 0.589324 0.278370 0.424321 -0.768619 0.323513 -0.807905 0.562106 0.465342 0.612022 -0.573776 0.305607 -0.797670 0.467096 -0.705000 0.316313 -0.780377 0.401995 0.372524 -0.725870 0.430471 0.308053 -0.824211 0.409290 0.397564 0.298492 1.00000 0.2175 4.3962 -2.4115 5.0189 -27.0584 -32.1605 -65.0006 -4.0744 -9.2779 -2.1808 14.3481 9.2460 -23.5941 -4.0744 -9.2779 -2.1808 9.3640 36.5232 -16.4142 20.4228 23.3077 -10.5706 -4.6739 23.6886 -1.3522 13.7648 -1001.8477 -522.5097 -586.6055 -103.5553 -212.3420 -16.5689 1.6457 -0.7709 -17.7012 -240.6985 -303.6518 -179.1983 -33.0000 -2.0810 -1.5291 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF6 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7951765 RMSD=3.988e-09 Dipole=-1.0514986,-1.5824939,-0.5376091 Quadrupole=9.2977184,0.2671715,-9.5648899,-6.9892032,7.4531781,10.0181432 PG=C01 [X(H19O9)] 0 -2.206600294 -0.9468822392 -0.1531118079 0 -2.4749455072 -0.0038726387 -0.0895260417 0 -3.008289434 -1.4724527134 -0.0424961585 0 2.2119404191 0.5336548563 0.3498909023 0 -0.4710260263 2.1853191313 2.5614177752 0 0.9467536299 -1.956773572 -1.3295253448 0 -2.4178889755 1.7734116549 0.1106426043 0 -3.1821153852 2.3596779338 0.0531735744 0 1.3498761957 0.9384288645 0.7138161802 0 0.8169649153 0.1404280899 1.0699723533 0 -2.0817980849 1.830940687 1.0349168363 0 0.809094503 1.285786022 -0.1000001696 0 -1.2703447894 1.6432313464 2.5934937874 0 -0.9413889406 0.7338291677 2.5875182764 0 3.385679198 -0.3011620242 -0.2837867516 0 2.8897420441 -1.1324349481 -0.4664919117 0 1.5938725884 -2.3288694666 -0.68850272 0 1.7624555805 -3.2371583309 -0.9676406418 0 0.081709901 -1.2074444224 1.4051609666 0 -0.7878132132 -1.1466324246 0.9520317642 0 0.6096000366 -1.7900218218 0.8213585138 0 -0.3214787458 -0.9925678105 -2.1428284849 0 -1.0970301524 -1.0889892883 -1.5460365078 0 -0.6238089024 -1.2508374237 -3.0224483576 0 -0.0399069607 1.6586129422 -1.2913416642 0 -0.9273812854 1.8105880612 -0.8990102534 0 -0.1195619781 0.7962335585 -1.7523982415 0 4.0509121642 -0.5313055056 0.3776661281