Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF241 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7449,.0226,-1.2816;-.0186,-.0956,-.6807;1.4222,-.5806,-.9061;-.0751,-.6951,-2.6837;.179,-1.927,2.6891;-2.116,-1.1904,-2.3495;2.4602,-1.6621,.0879;1.8192,-1.6818,.8246;-1.5655,2.365,.7425;-.5939,2.456,.6105;3.1461,-1.0615,.3947;-1.9507,2.6825,-.0794;.5067,-1.3159,2.0229;-.2717,-1.0437,1.4883;-.6741,-1.0768,-3.3602;-.8456,-.3496,-3.9663;-2.8619,-1.2133,-1.7092;-3.022,-2.1497,-1.5589;1.1397,2.3806,.3584;1.1238,1.6578,-.2918;1.4085,1.939,1.1916;1.774,1.0421,2.6926;1.3206,.193,2.5191;1.2258,1.4769,3.3515;-1.4648,-.3459,.4603;-1.6131,.62,.5668;-2.0358,-.6563,-.2791; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211523/Gau-24207.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211523/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-solo CONF241 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 3 4 5 6 6 7 7 8 9 9 9 10 13 13 14 15 17 17 19 19 21 22 22 25 25 2 3 4 25 7 15 13 15 17 8 11 13 10 12 26 19 14 23 25 16 18 27 20 21 22 23 24 26 27 0.9787 0.9816 1.7758 1.8591 1.7987 0.9809 0.9617 1.7645 0.9832 0.9767 0.9619 1.8146 0.9848 0.9616 1.7545 1.7534 0.9827 1.7848 1.7226 0.9621 0.9618 1.7429 0.9724 0.9805 1.7863 0.978 0.9612 0.983 0.9845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 3 8 10 10 12 5 5 5 8 8 14 4 4 6 6 6 18 10 10 20 21 21 23 2 2 2 14 14 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 4 4 8 11 11 12 26 26 8 14 23 14 23 23 6 16 16 18 27 27 20 21 21 23 24 24 14 26 27 26 27 27 103.2505 94.3426 111.8598 92.8749 102.259 103.8886 104.4848 96.0434 103.4149 125.1593 106.4404 120.0032 105.6361 91.3855 106.1623 97.4163 104.4275 105.2944 104.5222 99.6374 105.1785 96.4276 99.6935 103.7618 101.069 103.432 104.4692 83.2227 92.9558 91.8745 115.9666 136.2418 107.6817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 1 1 15 7 9 13 19 13 9 17 1 1 1 15 7 9 13 19 13 9 17 2 3 4 6 8 10 14 21 23 26 27 2 3 4 6 8 10 14 21 23 26 27 25 7 15 17 13 19 25 22 22 25 25 25 7 15 17 13 19 25 22 22 25 25 6 14 27 2 1 2 3 2 1 1 1 6 14 27 2 1 2 3 2 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.7747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.4805 169.8513 173.9102 166.9618 172.7328 173.1359 175.7005 174.0873 171.5676 172.8431 179.1977 182.2824 178.043 179.9425 186.1687 182.8871 187.0061 182.6809 180.4901 173.8838 181.3622 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 2 2 4 4 2 2 3 3 3 3 3 4 4 4 3 3 3 11 11 11 12 12 26 26 10 10 10 12 12 12 5 5 8 8 14 14 5 5 5 8 8 8 23 23 23 4 4 16 16 6 6 6 18 18 18 10 10 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 19 19 19 19 7 7 7 7 15 15 15 15 25 25 25 25 25 25 13 13 13 13 13 13 19 19 19 19 25 25 25 25 25 25 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 17 17 17 17 25 25 25 25 25 25 22 22 22 22 8 11 8 11 6 16 6 16 14 26 27 14 26 27 5 14 23 5 14 23 20 21 20 21 2 14 27 2 14 27 21 24 21 24 21 24 2 26 27 2 26 27 2 26 27 18 27 18 27 2 14 26 2 14 26 23 24 23 24 -11.2021 -115.1658 -108.9851 147.0511 4.2409 110.3636 109.0678 -144.8095 16.422 132.2014 -119.9712 129.9729 -114.2477 -6.4203 145.9152 21.6699 -84.6036 -112.6709 123.0839 16.8103 -68.4105 -173.0299 35.865 -68.7545 -30.4546 51.3034 -121.5238 75.1991 156.9571 -15.8701 -155.1173 -48.5506 72.0395 178.6062 -34.1702 72.3964 -156.8677 114.0499 -74.7563 -19.9248 -109.0072 62.1866 74.0166 -15.0658 156.128 -111.2935 -3.6882 142.0667 -110.3281 5.2985 -72.4477 97.5064 112.5876 34.8414 -155.2044 64.8268 -42.5931 -33.3679 -140.7878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 315 A 306 A 468 315 595.1027600617 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.78D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 54 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00063 0.00133 0.00213 0.00225 0.00316 0.00339 0.00373 0.00478 0.00622 0.00675 0.00720 0.00787 0.01072 0.01175 0.01229 0.01341 0.01439 0.01582 0.01650 0.01824 0.02123 0.02648 0.02809 0.03109 0.03468 0.03564 0.03858 0.04153 0.04369 0.04666 0.04807 0.05109 0.05210 0.05372 0.05687 0.05722 0.06016 0.06104 0.06251 0.06402 0.06583 0.06720 0.06893 0.06933 0.07280 0.07511 0.07813 0.08025 0.08328 0.08561 0.09002 0.09573 0.10591 0.11578 0.12966 0.34635 0.42168 0.44395 0.46933 0.48387 0.48967 0.50004 0.50067 0.50322 0.50802 0.51546 0.52443 0.54501 0.55009 0.55095 0.55242 0.55358 0.55573 0.58733 -5.74436581e-08 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 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 1.85653 1.85431 3.38949 3.46841 3.46674 1.85933 1.82326 3.38344 1.86007 1.85300 1.82415 3.41096 1.86383 1.82374 3.41893 3.36843 1.85813 3.39946 3.33329 1.82366 1.82362 3.37849 1.84841 1.85523 3.43714 1.85436 1.82364 1.85560 1.85757 1.81552 1.64737 1.93783 1.57991 1.88537 1.82986 1.83441 1.66235 1.92965 2.17500 1.86045 2.09526 1.89656 1.51407 1.89300 1.73094 1.83816 1.93840 1.83936 1.74427 1.95342 1.70571 1.76183 1.81172 1.75883 1.90252 1.83533 1.40590 1.68282 1.65315 2.03953 2.36454 1.87909 3.12755 2.93461 2.95240 2.99468 2.92401 3.01090 3.01124 3.04111 2.98993 2.97460 2.97809 3.18981 3.16833 3.17153 3.11218 3.16536 3.21755 3.26940 3.16421 3.19682 2.96445 3.16359 -0.24567 -2.06874 -1.95311 2.50702 0.15243 2.13050 1.99101 -2.31411 0.25155 2.28259 -2.11101 2.22698 -2.02517 -0.13558 2.56216 0.36286 -1.52313 -1.85990 2.22399 0.33800 -1.40459 3.04555 0.54488 -1.28816 -0.43438 0.96321 -2.09835 1.43105 2.82864 -0.23292 -2.70194 -0.72931 1.34784 -2.96272 -0.53285 1.43977 -2.70896 1.97695 -1.25235 -0.28338 -1.88066 1.17322 1.28882 -0.30845 2.74543 -2.16986 -0.16105 2.20711 -2.06726 0.13950 -1.17977 1.82077 2.05726 0.73799 -2.54466 1.08189 -0.83141 -0.65918 -2.57247 -0.00000 -0.00000 -0.00000 -0.00001 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 -0.00002 -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 0.00002 -0.00000 0.00000 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 0.00002 -0.00000 -0.00001 -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 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00001 -0.00000 -0.00002 0.00003 -0.00004 -0.00010 -0.00022 0.00002 0.00000 -0.00010 0.00001 0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00035 0.00002 -0.00001 -0.00008 0.00001 0.00000 0.00001 -0.00023 0.00001 -0.00000 0.00003 0.00001 0.00000 0.00005 0.00001 0.00001 0.00020 -0.00005 -0.00009 0.00014 -0.00005 -0.00005 -0.00003 -0.00024 -0.00005 0.00001 -0.00022 0.00010 0.00033 -0.00016 0.00004 0.00005 0.00012 -0.00008 0.00010 -0.00027 -0.00009 0.00003 -0.00002 0.00002 -0.00019 0.00000 -0.00020 -0.00008 0.00011 0.00006 -0.00009 0.00003 -0.00016 0.00005 -0.00017 0.00001 -0.00007 0.00005 0.00003 0.00000 -0.00008 0.00009 -0.00012 0.00009 0.00007 0.00016 0.00011 -0.00004 -0.00001 0.00003 0.00015 0.00024 0.00018 -0.00011 0.00002 0.00010 -0.00023 -0.00015 0.00008 0.00022 0.00014 0.00028 0.00005 0.00011 0.00014 0.00006 0.00012 0.00015 0.00008 0.00001 0.00008 0.00019 0.00011 0.00019 0.00042 0.00045 0.00015 0.00018 -0.00000 -0.00024 -0.00011 -0.00009 -0.00032 -0.00020 -0.00015 -0.00032 -0.00021 -0.00037 -0.00039 -0.00056 -0.00008 0.00011 -0.00010 -0.00002 0.00016 -0.00004 0.00032 0.00050 0.00030 0.00017 -0.00013 0.00006 -0.00024 -0.00013 0.00011 -0.00020 -0.00025 -0.00002 -0.00032 0.00000 0.00007 0.00011 0.00017 0.00001 -0.00001 -0.00001 -0.00017 -0.00008 -0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00000 -0.00005 -0.00000 -0.00000 -0.00003 -0.00009 0.00001 0.00001 -0.00012 -0.00000 0.00000 0.00011 -0.00002 -0.00000 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00010 0.00010 0.00014 0.00005 0.00005 0.00018 0.00012 0.00007 0.00001 -0.00001 -0.00007 -0.00001 -0.00001 0.00008 0.00000 0.00018 -0.00004 -0.00008 0.00007 0.00009 0.00012 -0.00001 0.00020 0.00005 0.00000 0.00007 0.00004 -0.00002 -0.00005 -0.00003 0.00008 0.00004 0.00007 -0.00003 -0.00002 -0.00014 -0.00014 0.00005 -0.00025 0.00003 -0.00010 0.00008 -0.00011 -0.00024 -0.00004 0.00011 -0.00006 -0.00000 -0.00007 0.00018 -0.00020 -0.00003 0.00017 -0.00014 -0.00024 -0.00006 -0.00016 -0.00004 0.00018 -0.00009 0.00013 -0.00002 -0.00008 0.00001 -0.00015 -0.00020 -0.00012 0.00012 0.00016 0.00017 0.00026 0.00030 0.00031 -0.00026 -0.00028 -0.00009 -0.00010 -0.00002 0.00006 0.00001 0.00013 0.00020 0.00015 0.00015 0.00025 0.00003 0.00013 0.00008 0.00018 -0.00017 -0.00026 -0.00007 -0.00014 -0.00024 -0.00005 -0.00015 -0.00024 -0.00006 0.00008 0.00010 -0.00001 0.00000 -0.00004 -0.00020 0.00002 -0.00011 -0.00027 -0.00005 0.00007 0.00001 0.00000 -0.00006 -0.00001 0.00002 -0.00006 -0.00026 -0.00029 0.00001 0.00000 -0.00015 0.00002 0.00003 0.00001 -0.00007 0.00000 0.00001 -0.00038 -0.00006 0.00000 -0.00007 -0.00010 0.00000 0.00001 -0.00012 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00004 -0.00002 -0.00001 0.00016 -0.00014 0.00002 0.00027 -0.00000 0.00000 0.00016 -0.00012 0.00002 0.00002 -0.00022 0.00004 0.00033 -0.00017 0.00011 0.00005 0.00029 -0.00012 0.00002 -0.00020 0.00000 0.00015 -0.00003 0.00022 -0.00015 0.00000 -0.00013 -0.00003 0.00010 0.00001 -0.00012 0.00011 -0.00013 0.00011 -0.00021 -0.00001 -0.00022 -0.00009 0.00008 -0.00025 -0.00005 -0.00001 -0.00004 -0.00002 -0.00018 0.00012 0.00022 -0.00010 -0.00001 -0.00004 0.00033 0.00004 0.00015 0.00006 -0.00012 -0.00015 -0.00028 -0.00031 0.00004 0.00040 0.00005 0.00041 0.00003 0.00004 0.00015 -0.00009 -0.00008 0.00003 0.00020 0.00017 0.00025 0.00045 0.00041 0.00050 0.00016 0.00017 0.00006 0.00008 -0.00002 -0.00018 -0.00010 0.00004 -0.00012 -0.00005 -0.00000 -0.00007 -0.00018 -0.00024 -0.00031 -0.00037 -0.00024 -0.00015 -0.00017 -0.00017 -0.00008 -0.00010 0.00017 0.00026 0.00024 0.00025 -0.00003 0.00005 -0.00024 -0.00016 -0.00009 -0.00017 -0.00036 -0.00029 -0.00037 0.00007 0.00008 0.00011 0.00011 1.85652 1.85433 3.38943 3.46814 3.46645 1.85934 1.82326 3.38329 1.86009 1.85303 1.82416 3.41090 1.86383 1.82375 3.41855 3.36837 1.85813 3.39939 3.33318 1.82366 1.82363 3.37837 1.84840 1.85522 3.43713 1.85436 1.82364 1.85564 1.85755 1.81551 1.64753 1.93769 1.57993 1.88564 1.82986 1.83442 1.66250 1.92953 2.17501 1.86047 2.09503 1.89659 1.51440 1.89284 1.73105 1.83821 1.93869 1.83924 1.74429 1.95322 1.70572 1.76198 1.81169 1.75905 1.90238 1.83534 1.40577 1.68278 1.65325 2.03954 2.36443 1.87920 3.12742 2.93472 2.95219 2.99467 2.92379 3.01081 3.01132 3.04086 2.98988 2.97459 2.97805 3.18978 3.16815 3.17165 3.11240 3.16525 3.21755 3.26936 3.16455 3.19686 2.96460 3.16365 -0.24580 -2.06888 -1.95339 2.50671 0.15247 2.13090 1.99106 -2.31370 0.25158 2.28263 -2.11086 2.22689 -2.02525 -0.13555 2.56236 0.36303 -1.52287 -1.85945 2.22440 0.33850 -1.40443 3.04573 0.54495 -1.28808 -0.43439 0.96303 -2.09845 1.43109 2.82851 -0.23297 -2.70194 -0.72938 1.34766 -2.96297 -0.53316 1.43940 -2.70920 1.97680 -1.25252 -0.28355 -1.88074 1.17313 1.28899 -0.30820 2.74567 -2.16961 -0.16108 2.20716 -2.06750 0.13934 -1.17986 1.82060 2.05690 0.73770 -2.54503 1.08196 -0.83134 -0.65907 -2.57236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001335 0.000267 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.263939e-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 1 1 1 2 3 4 5 6 6 7 7 8 9 9 9 10 13 13 14 15 17 17 19 19 21 22 22 25 25 2 3 4 25 7 15 13 15 17 8 11 13 10 12 26 19 14 23 25 16 18 27 20 21 22 23 24 26 27 0.9824 0.9813 1.7936 1.8354 1.8345 0.9839 0.9648 1.7904 0.9843 0.9806 0.9653 1.805 0.9863 0.9651 1.8092 1.7825 0.9833 1.7989 1.7639 0.965 0.965 1.7878 0.9781 0.9817 1.8189 0.9813 0.965 0.9819 0.983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 3 8 10 10 12 5 5 5 8 8 14 4 4 6 6 6 18 10 10 20 21 21 23 2 2 2 14 14 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 4 4 8 11 11 12 26 26 8 14 23 14 23 23 6 16 16 18 27 27 20 21 21 23 24 24 14 26 27 26 27 27 104.0218 94.3873 111.0293 90.5222 108.0236 104.8433 105.1041 95.2455 110.5608 124.618 106.5959 120.0493 108.6648 86.75 108.461 99.1753 105.3186 111.0621 105.3877 99.9392 111.9228 97.7302 100.9455 103.8037 100.7734 109.0064 105.1569 80.552 96.4183 94.7187 116.8565 135.4784 107.664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 1 15 7 9 13 19 13 9 17 1 1 1 15 7 9 13 19 13 9 2 3 4 6 8 10 14 21 23 26 27 2 3 4 6 8 10 14 21 23 26 25 7 15 17 13 19 25 22 22 25 25 25 7 15 17 13 19 25 22 22 25 6 14 27 2 1 2 3 2 1 1 1 6 14 27 2 1 2 3 2 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.1951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.1408 169.1598 171.5825 167.5334 172.5121 172.5313 174.243 171.3107 170.4322 170.632 182.7625 181.5318 181.7154 178.3145 181.3617 184.3522 187.3228 181.296 183.1644 169.8504 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 2 2 4 4 2 2 3 3 3 3 3 4 4 4 3 3 3 11 11 11 12 12 26 26 10 10 10 12 12 12 5 5 8 8 14 14 5 5 5 8 8 8 23 23 23 4 4 16 16 6 6 6 18 18 18 10 10 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 19 19 19 7 7 7 7 15 15 15 15 25 25 25 25 25 25 13 13 13 13 13 13 19 19 19 19 25 25 25 25 25 25 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 17 17 17 17 25 25 25 25 25 25 22 22 22 8 11 8 11 6 16 6 16 14 26 27 14 26 27 5 14 23 5 14 23 20 21 20 21 2 14 27 2 14 27 21 24 21 24 21 24 2 26 27 2 26 27 2 26 27 18 27 18 27 2 14 26 2 14 26 23 24 23 -14.0761 -118.5298 -111.9047 143.6416 8.7336 122.0684 114.0765 -132.5887 14.4127 130.7828 -120.952 127.5964 -116.0336 -7.7683 146.8007 20.7902 -87.2687 -106.5645 127.425 19.3661 -80.4771 174.4974 31.2193 -73.8061 -24.8879 55.1877 -120.2266 81.9934 162.0689 -13.3453 -154.8096 -41.7866 77.2256 -169.7515 -30.5302 82.4927 -155.2121 113.271 -71.7546 -16.2367 -107.7536 67.2208 73.844 -17.6729 157.3015 -124.3238 -9.2273 126.4581 -118.4454 7.9928 -67.5956 104.3226 117.8721 42.2837 -145.7981 61.9876 -47.6364 -37.7679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0252055736 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7449,.0226,-1.2816;-.0186,-.0956,-.6807;1.4222,-.5806,-.9061;-.0751,-.6951,-2.6837;.179,-1.927,2.6891;-2.116,-1.1904,-2.3495;2.4603,-1.6621,.0879;1.8192,-1.6818,.8246;-1.5655,2.365,.7425;-.5939,2.456,.6105;3.1461,-1.0615,.3947;-1.9507,2.6825,-.0794;.5066,-1.3159,2.0229;-.2717,-1.0437,1.4883;-.6741,-1.0768,-3.3602;-.8456,-.3496,-3.9663;-2.8619,-1.2133,-1.7092;-3.022,-2.1497,-1.5589;1.1397,2.3806,.3584;1.1238,1.6578,-.2918;1.4086,1.939,1.1915;1.774,1.0421,2.6926;1.3206,.193,2.5191;1.2258,1.4769,3.3515;-1.4648,-.3459,.4603;-1.6131,.62,.5669;-2.0358,-.6563,-.2791; 0.000000 0.978741 0.000000 0.981591 1.536837 0.000000 1.775759 2.091520 2.326984 0.000000 4.459580 3.840453 4.035358 5.518097 0.000000 3.285899 2.895348 3.869734 2.126657 5.585502 0.000000 2.766934 3.031380 1.798660 3.878736 3.469995 5.206348 0.000000 2.914591 2.856462 2.089357 4.107280 2.495422 5.079635 0.976733 0.000000 3.862876 3.236198 4.507841 4.829491 5.025372 4.743898 5.731735 5.276331 0.000000 3.360645 2.917005 3.947856 4.588033 4.912185 4.937124 5.153629 4.794847 0.984768 0.000000 3.122626 3.479188 2.212479 4.470624 3.849375 5.936129 0.961868 1.526505 5.836238 5.138833 0.000000 3.973263 3.436936 4.765255 4.659215 5.783455 4.492259 6.193554 5.837517 0.961599 1.538879 6.341943 0.000000 3.573173 3.012354 3.155564 4.782816 0.961667 5.100206 2.771373 1.814555 4.413864 4.175339 3.111679 5.142502 0.000000 3.137298 2.380670 2.969294 4.191118 1.557345 4.260516 3.131586 2.284603 3.721543 3.622560 3.588543 4.377428 0.982660 0.000000 2.746452 2.927826 3.265509 0.980943 6.168064 1.764533 4.696390 4.908660 5.428862 5.315410 5.356610 5.150315 5.516217 4.865260 0.000000 3.142610 3.397565 3.815940 1.535652 6.916122 2.221460 5.393331 5.641680 5.482623 5.374116 5.954731 5.051943 6.215483 5.528425 0.962121 0.000000 3.836573 3.223576 4.404402 2.997406 5.394578 0.983246 5.635237 5.343409 4.527207 4.897831 6.367509 4.320180 5.028494 4.118465 2.744213 3.147317 0.000000 4.357263 3.743177 4.758119 3.473573 5.323698 1.538218 5.745006 5.416414 5.272600 5.640467 6.560988 5.165944 5.096651 4.251220 3.147783 3.711159 0.961804 0.000000 2.899244 2.924520 3.232211 4.493304 4.991052 5.539411 4.261479 4.145092 2.732384 1.753441 3.984362 3.135838 4.103023 3.872274 5.391819 5.486191 5.762273 6.443574 0.000000 1.948576 2.128492 2.340179 3.562881 4.757039 4.779438 3.598833 3.589206 2.966888 2.098063 3.457669 3.247750 3.818515 3.523379 4.486127 4.627056 5.112502 5.769770 0.972398 0.000000 3.198328 3.111516 3.278462 4.914952 4.324436 5.895363 3.910474 3.662411 3.037819 2.148222 3.557698 3.667815 3.478311 3.436269 5.843875 6.076336 6.048796 6.626649 0.980484 1.536397 0.000000 4.229911 3.985812 3.963193 5.944814 3.370464 6.748301 3.816771 3.303168 4.087248 3.455644 3.404140 4.924279 2.759499 3.160065 6.864325 7.289673 6.778941 7.159942 2.764407 3.115803 1.786333 0.000000 3.847792 3.480733 3.512898 5.459441 2.413926 6.117864 3.263564 2.575825 4.025395 3.525554 3.069114 4.863279 1.784839 2.264442 6.336993 6.859085 6.111440 6.401346 3.080005 3.175729 2.195089 0.978044 0.000000 4.879740 4.503342 4.732738 6.544722 3.622313 7.126328 4.693424 4.088365 3.922695 3.432724 4.344444 4.828586 3.175210 3.473855 7.428207 7.821569 7.039690 7.436966 3.127730 3.649257 2.216418 0.961171 1.533033 0.000000 2.837752 1.859074 3.202640 3.455121 3.188983 3.005394 4.156565 3.563987 2.727440 2.938040 4.666587 3.114301 2.696118 1.722576 3.969327 4.469660 2.722292 3.123411 3.771956 3.358770 3.743234 4.171300 3.505404 4.349854 0.000000 3.055126 2.147304 3.581043 3.828944 3.768653 3.469257 4.693536 4.140675 1.754502 2.100442 5.050462 2.187643 3.218810 2.327308 4.379779 4.698737 3.178176 3.764969 3.274302 3.050401 3.355661 4.021129 3.549691 4.067931 0.983000 0.000000 3.032897 2.131910 3.515239 3.102905 3.915430 2.139691 4.621799 4.138974 3.223859 3.543637 5.241259 3.345892 3.492614 2.527064 3.394723 3.886611 1.742905 2.200137 4.439962 3.916434 4.556572 5.121586 4.451667 5.326391 0.984456 1.588487 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5667,-.6913,-1.1969;-.5716,-.1883,-.3573;-.0856,-1.5144,-.9633;-2.3254,-.9364,-1.2169;1.5547,-1.1189,2.7024;-3.3695,.0606,.3446;.9239,-2.8231,-.2537;1.1225,-2.3023,.5483;.4149,2.8843,-.1135;.8877,2.306,-.7552;1.7309,-2.7632,-.7737;-.3332,3.2312,-.6083;1.4177,-.9843,1.7601;.655,-.3705,1.6749;-3.2992,-.9505,-1.0998;-3.6344,-.3983,-1.8127;-3.3045,.6301,1.1435;-3.57,.0581,1.8697;1.6449,1.0935,-1.7706;.9129,.4541,-1.7409;2.2976,.7304,-1.1354;3.3754,.0769,.1304;2.724,-.2957,.7576;3.7078,.8648,.5692;-.5868,.7452,1.2503;-.2884,1.5806,.8267;-1.5709,.7559,1.272; 0.8573758 0.5413953 0.4653501 -19.13044 -19.12501 -19.12366 -19.12357 -19.12338 -19.12186 -19.11827 -19.11420 -19.11407 -1.03090 -1.02292 -1.01893 -1.01600 -1.01373 -1.00730 -1.00300 -0.99762 -0.98881 -0.54821 -0.53646 -0.53516 -0.53202 -0.53045 -0.52910 -0.52652 -0.52540 -0.51818 -0.43754 -0.42463 -0.41973 -0.41396 -0.40419 -0.39568 -0.39309 -0.38918 -0.37200 -0.33067 -0.32564 -0.32479 -0.32443 -0.32339 -0.32123 -0.31917 -0.31727 -0.31377 0.00443 0.03390 0.04611 0.05589 0.06793 0.07659 0.09213 0.10123 0.10574 0.11812 0.12516 0.13622 0.13803 0.14186 0.14373 0.15691 0.16157 0.16801 0.17068 0.17170 0.18130 0.18423 0.18849 0.20801 0.21456 0.21712 0.22394 0.22655 0.22972 0.23408 0.23908 0.24666 0.25360 0.25992 0.26862 0.27337 0.27754 0.27843 0.28246 0.28840 0.28931 0.29512 0.30415 0.30831 0.34849 0.37014 0.38513 0.38979 0.39775 0.42702 0.44613 0.45467 0.48444 0.50146 0.50996 0.52386 0.52772 0.53169 0.54185 0.54664 0.56509 0.57990 0.58489 0.58781 0.60834 0.62845 0.63781 0.64417 0.65230 0.66244 0.67542 0.72536 0.91866 0.92361 0.93170 0.94835 0.96706 0.98041 0.99008 0.99497 0.99889 1.00619 1.02391 1.03297 1.04256 1.05223 1.05885 1.06496 1.07318 1.08355 1.08992 1.09862 1.10138 1.10976 1.11920 1.12619 1.14093 1.15699 1.16619 1.21757 1.23577 1.25911 1.26310 1.28450 1.29093 1.29530 1.29813 1.31910 1.32784 1.34383 1.35070 1.36381 1.37117 1.39078 1.40563 1.41521 1.41848 1.43240 1.44586 1.46843 1.47494 1.48411 1.49871 1.52073 1.55471 1.56446 1.57034 1.58839 1.61179 1.61336 1.63095 1.64185 1.65244 1.67305 1.69245 1.70417 1.72511 1.76122 1.76457 1.77417 1.78308 1.80449 1.82172 1.85125 2.01795 2.03268 2.03746 2.04062 2.04472 2.05582 2.23507 2.24770 2.29053 2.29942 2.31630 2.35391 2.36048 2.37411 2.39522 2.42604 2.46865 2.50040 2.56435 2.61481 2.62794 2.63105 2.63732 2.65012 2.69318 2.71622 2.72315 2.74059 2.74171 2.76450 2.78288 2.79888 2.80998 2.82526 2.83328 2.87022 3.07625 3.07896 3.08741 3.08975 3.09954 3.10839 3.11250 3.12097 3.12628 3.13532 3.13991 3.15164 3.15570 3.16427 3.18294 3.18770 3.21540 3.21780 3.29759 3.30200 3.31381 3.32409 3.33124 3.34244 3.35056 3.35973 3.39505 3.68129 3.69368 3.70981 3.71673 3.72734 3.73835 3.74305 3.77689 3.82191 3.89610 3.90070 3.91425 3.92255 3.92900 3.93260 3.95147 3.96275 4.00622 5.00305 5.00901 5.01022 5.02345 5.02723 5.03344 5.04742 5.08451 5.16452 5.36224 5.38488 5.39175 5.40356 5.43310 5.45260 5.46317 5.48493 5.53165 5.64430 5.65906 5.67101 5.68308 5.68425 5.69732 5.74214 5.76214 5.79146 49.87628 49.89091 49.89329 49.90198 49.90836 49.93470 49.94782 49.95116 49.99401 1-A. -0.3497 0.0200 3.6993 3.7158 -62.9734 -75.1506 -55.0092 -6.2694 11.0010 -5.9364 1.4043 -10.7729 9.3686 -6.2694 11.0010 -5.9364 -0.7385 21.1286 44.8881 8.5087 7.1831 23.3672 -17.5579 -21.7256 -7.2401 26.5643 -1768.8544 -1085.8337 -487.1697 59.2991 88.6474 -85.8338 -37.2509 79.3073 -21.0539 -459.6286 -278.1806 -237.8477 -25.8646 4.6937 -34.6807 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7245,.0444,-1.2501;-.0432,-.1059,-.6558;1.4293,-.5275,-.8772;-.0484,-.7303,-2.6712;.1782,-1.9427,2.6448;-2.1402,-1.2663,-2.4015;2.5219,-1.6047,.1284;1.8723,-1.5931,.8629;-1.6172,2.4202,.8473;-.6522,2.4989,.659;3.261,-1.0696,.4435;-2.0526,2.9067,.1366;.4903,-1.3082,1.9885;-.2951,-1.0404,1.4609;-.6113,-1.1956,-3.3305;-.6863,-.5875,-4.0761;-2.9116,-1.2211,-1.7918;-3.2193,-2.1311,-1.7003;1.0972,2.3755,.3405;1.0618,1.6424,-.306;1.4071,1.9447,1.1664;1.8744,1.0009,2.6494;1.3575,.178,2.5134;1.4822,1.42,3.4251;-1.5183,-.3177,.4156;-1.7006,.6389,.5418;-2.0993,-.639,-.3093; 0.000000 0.982434 0.000000 0.981259 1.547642 0.000000 1.793639 2.109957 2.333060 0.000000 4.406494 3.783723 3.996638 5.457189 0.000000 3.354146 2.965082 3.951086 2.176135 5.594466 0.000000 2.801876 3.072645 1.834521 3.899860 3.455354 5.315132 0.000000 2.909204 2.861334 2.088006 4.113787 2.483475 5.183029 0.980566 0.000000 3.940422 3.334327 4.576493 4.976598 5.048705 4.941495 5.817977 5.318221 0.000000 3.400675 2.980675 3.981460 4.677896 4.935651 5.075178 5.215001 4.812399 0.986296 0.000000 3.246991 3.613134 2.322305 4.557229 3.887401 6.107841 0.965297 1.542164 6.011553 5.300395 0.000000 4.222304 3.706920 4.994537 5.012814 5.897847 4.885032 6.424875 6.015040 0.965083 1.549265 6.643765 0.000000 3.517432 2.953283 3.115032 4.726129 0.964827 5.117952 2.770374 1.805003 4.432216 4.191226 3.181270 5.259380 0.000000 3.092901 2.327480 2.950241 4.151076 1.561941 4.286509 3.166945 2.315356 3.755046 3.646540 3.698903 4.519144 0.983279 0.000000 2.765924 2.943598 3.260260 0.983913 6.073392 1.790439 4.684940 4.889900 5.616081 5.437629 5.408650 5.561257 5.433032 4.804407 0.000000 3.221192 3.513462 3.835653 1.549542 6.910464 2.319239 5.385646 5.652545 5.844054 5.652317 6.019955 5.641220 6.219534 5.569298 0.965038 0.000000 3.887910 3.280502 4.490100 3.035107 5.454387 0.984308 5.775547 5.483724 4.679610 4.994892 6.566555 4.636278 5.086293 4.178344 2.767640 3.251410 0.000000 4.526527 3.909025 4.985920 3.599944 5.518921 1.550554 6.048410 5.725777 5.456316 5.795965 6.907760 5.487737 5.295815 4.442317 3.214778 3.800482 0.965017 0.000000 2.846571 2.906970 3.165539 4.475373 4.980134 5.591268 4.232850 4.077200 2.761686 1.782496 4.069607 3.200766 4.080893 3.855212 5.398946 5.609534 5.792438 6.565610 0.000000 1.886418 2.097599 2.273689 3.529356 4.726668 4.806722 3.586670 3.534340 3.018691 2.145477 3.571146 3.390293 3.781155 3.487268 4.472285 4.716128 5.118088 5.874679 0.978134 0.000000 3.149083 3.103042 3.207624 4.899163 4.336844 5.968636 3.862461 3.581145 3.078094 2.192182 3.611890 3.735740 3.478162 3.448989 5.844538 6.186995 6.117555 6.799631 0.981744 1.542337 0.000000 4.176458 3.978180 3.869234 5.916297 3.397358 6.838764 3.682886 3.149647 4.177687 3.548131 3.328033 5.036598 2.772046 3.207186 6.838320 7.369678 6.896819 7.394263 2.797235 3.131484 1.818856 0.000000 3.818711 3.476522 3.464032 5.448101 2.430067 6.202947 3.197201 2.475071 4.080734 3.586710 3.076468 4.972336 1.798918 2.307203 6.317820 6.941546 6.222273 6.635853 3.101419 3.190843 2.222256 0.981287 0.000000 4.931937 4.616143 4.722915 6.643174 3.690141 7.368031 4.593275 3.974414 4.153543 3.656659 4.272328 5.051691 3.238933 3.615307 7.540778 8.062329 7.314114 7.809271 3.252132 3.761372 2.320087 0.965031 1.545770 0.000000 2.817080 1.835402 3.225574 3.443727 3.238540 3.036922 4.249994 3.650109 2.773460 2.956751 4.838194 3.280262 2.736701 1.763900 3.953130 4.576113 2.762194 3.264818 3.755011 3.319643 3.773682 4.270696 3.593989 4.591277 0.000000 3.073335 2.176198 3.629157 3.863637 3.823265 3.533555 4.799416 4.225027 1.809221 2.138302 5.248461 2.330470 3.268661 2.374969 4.421204 4.884465 3.220450 3.873809 3.299127 3.058926 3.428353 4.165769 3.667675 4.365099 0.981940 0.000000 3.053845 2.152160 3.575813 3.129381 3.951381 2.184638 4.741299 4.249506 3.305837 3.588553 5.430005 3.573923 3.526138 2.559311 3.413507 4.023465 1.787820 2.327197 4.441525 3.898401 4.598750 5.218536 4.537017 5.568877 0.982984 1.586264 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5199,-.7074,-1.1615;-.5609,-.1923,-.3259;-.0156,-1.5136,-.9193;-2.2821,-1.0393,-1.2046;1.4706,-1.0183,2.7575;-3.4515,.0062,.3037;1.0279,-2.817,-.1594;1.212,-2.2349,.6079;.4713,2.9742,-.1666;.909,2.3572,-.7993;1.8604,-2.8549,-.6465;-.1601,3.474,-.6986;1.357,-.894,1.8075;.593,-.2856,1.6933;-3.2507,-1.1351,-1.0611;-3.6625,-.792,-1.8636;-3.4207,.6685,1.0313;-3.8181,.2301,1.7936;1.6351,1.0501,-1.7698;.8941,.4145,-1.7097;2.2989,.6963,-1.1389;3.3853,-.0035,.141;2.7239,-.2856,.8088;3.8781,.7123,.5607;-.6683,.8393,1.1883;-.3736,1.6779,.7709;-1.651,.8469,1.2115; 0.8441898 0.5369748 0.4526800 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.73D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 -1.37564915e-01 7.88483170e-03 1.45540400e+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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.000654498 0.001455352 -0.000745913 -0.001525133 -0.000451930 0.001504179 0.000792124 -0.000265244 -0.000073262 0.002327259 0.001204294 0.002527589 -0.000747219 -0.002033591 0.002415999 0.001281224 0.000165008 -0.001588964 0.000262421 -0.002116923 -0.002491157 -0.002645487 0.000198487 0.002539903 -0.001135456 -0.000186396 0.002955423 0.002191399 0.000447836 -0.000035233 0.003724884 0.001812890 0.000707675 -0.002382383 0.001950060 -0.002938620 0.002990235 0.000465224 -0.000940227 -0.001930627 0.000540166 -0.001573603 -0.001148078 -0.002498523 -0.000663598 -0.000595774 0.001959646 -0.003085774 -0.001225796 0.001821113 0.000277695 -0.001701497 -0.003559286 0.000594602 -0.000029080 0.002950577 -0.000531382 0.000075824 -0.002723194 -0.002955744 0.001098843 -0.000783179 0.002058380 0.003493487 0.001188688 -0.001569748 -0.001468245 -0.003713958 -0.000683641 -0.001824828 0.002226151 0.003449046 0.000698809 -0.000756340 0.000341221 -0.000766607 0.000485331 0.000231166 -0.000464798 0.000217739 0.000273989 0.003724884 0.001781273 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.324689048921 -688.324689228063 -0.000000179142 -688.324689228911 -0.000000000847 -688.324689229920 -0.000000001010 -688.324689230005 -0.000000000085 -688.324689230 5 6.859554692391e+02 -2.808739279105e+03 8.436898779899e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT22303S Sat Oct 1 18:51:28 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.830388 0.397674 0.426640 0.422152 0.348946 0.431378 -0.686610 0.386312 -0.743887 0.427483 0.304677 0.310133 -0.748764 0.406501 -0.736512 0.313442 -0.744106 0.314152 -0.804826 0.375988 0.422161 -0.724038 0.414215 0.310300 -0.874715 0.430908 0.450782 -0.00000 -19.13276 -19.12430 -19.12387 -19.12369 -19.12349 -19.12198 -19.11972 -19.11821 -19.11309 -1.02940 -1.02081 -1.01541 -1.01379 -1.01166 -1.00557 -1.00314 -0.99677 -0.98939 -0.54789 -0.53876 -0.53691 -0.53277 -0.53036 -0.52774 -0.52569 -0.52382 -0.51715 -0.43654 -0.42320 -0.41819 -0.41194 -0.40165 -0.39515 -0.39058 -0.38627 -0.37048 -0.33191 -0.32648 -0.32447 -0.32384 -0.32317 -0.32177 -0.31954 -0.31868 -0.31340 0.00453 0.03372 0.04547 0.05563 0.06640 0.07522 0.09237 0.10121 0.10422 0.11685 0.12286 0.13463 0.13773 0.14152 0.14428 0.15598 0.16100 0.16726 0.16929 0.17211 0.17626 0.18251 0.18808 0.20589 0.21136 0.21546 0.22259 0.22489 0.22923 0.23093 0.23966 0.24776 0.25474 0.26093 0.26594 0.27251 0.27452 0.27770 0.28139 0.28495 0.28628 0.29178 0.29610 0.31173 0.33751 0.36631 0.36808 0.37328 0.40102 0.41721 0.43079 0.45908 0.48371 0.49775 0.50643 0.51354 0.51769 0.52919 0.53761 0.54694 0.56768 0.58061 0.58299 0.59055 0.59839 0.62319 0.63037 0.63773 0.64602 0.65312 0.67098 0.72457 0.91936 0.92691 0.93517 0.94916 0.97184 0.98047 0.99141 0.99951 1.00032 1.01600 1.02573 1.04024 1.04235 1.05451 1.05560 1.06164 1.07292 1.07810 1.08147 1.09108 1.09752 1.10410 1.11521 1.12673 1.13184 1.16823 1.16953 1.22192 1.23695 1.26551 1.27025 1.27183 1.28248 1.29085 1.30370 1.31611 1.31749 1.33811 1.34232 1.35801 1.36474 1.38040 1.39287 1.40264 1.41078 1.42370 1.44200 1.44976 1.46817 1.47091 1.48907 1.52530 1.54706 1.56079 1.57373 1.58546 1.60648 1.61786 1.62528 1.63914 1.66072 1.67476 1.68639 1.69451 1.72246 1.75362 1.76634 1.77721 1.78591 1.80306 1.81789 1.84445 2.01824 2.03099 2.03469 2.03637 2.04023 2.05200 2.22017 2.23911 2.25363 2.27701 2.29601 2.32983 2.34105 2.36897 2.38866 2.41354 2.46195 2.49670 2.55987 2.57608 2.58479 2.59259 2.59352 2.61643 2.68846 2.69823 2.70975 2.72389 2.74266 2.74817 2.76263 2.77993 2.78553 2.80888 2.82341 2.87422 3.07404 3.07562 3.08048 3.08880 3.09124 3.10146 3.10514 3.12039 3.12458 3.13236 3.13567 3.13763 3.14513 3.15750 3.17405 3.18098 3.20490 3.20780 3.29379 3.29767 3.30778 3.31157 3.32358 3.33483 3.33641 3.35556 3.39012 3.67796 3.69753 3.70486 3.71205 3.72265 3.72980 3.74100 3.77551 3.80805 3.89255 3.89782 3.90969 3.91668 3.91810 3.92615 3.94276 3.94893 3.98840 4.99650 4.99680 5.00755 5.01666 5.01885 5.02342 5.03888 5.07769 5.17938 5.34326 5.36743 5.37515 5.39385 5.42080 5.44510 5.46700 5.47889 5.51994 5.63935 5.64525 5.65911 5.67056 5.67689 5.69236 5.72568 5.74887 5.77987 49.86809 49.88321 49.88420 49.89339 49.89864 49.92770 49.93674 49.94333 49.98117 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.824938 0.401551 0.425655 0.418566 0.351804 0.425088 -0.708680 0.397301 -0.740846 0.417918 0.310165 0.313704 -0.739405 0.401045 -0.742721 0.320540 -0.744992 0.320148 -0.796933 0.378133 0.413064 -0.725237 0.401907 0.316204 -0.860705 0.424911 0.446752 -0.00000 -1.41444330e-01 6.22607577e-02 1.50227610e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3595 0.1583 3.8184 3.8386 -56.7528 -73.5674 -53.2669 -5.1897 11.2431 -4.3555 4.4429 -12.3717 7.9288 -5.1897 11.2431 -4.3555 -3.6592 31.0134 45.5893 9.8756 0.0230 26.4579 -23.8256 -20.3812 -13.8617 17.4365 -1612.7501 -1061.2821 -461.0927 88.7124 82.9617 -99.9424 -45.3549 86.9517 -12.2181 -482.0077 -254.0577 -236.2101 4.8875 1.1336 -26.1433 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3246892 5.435E-9 8.874E-6 -5.3250766,-4.4569043,9.781981,1.5567066,3.9357761,-8.3970704 C01[X(H18O9)] -0.8490484 -0.917927 0.8469021 -0.000012529 -0.000002099 -0.000004578 -0.000004294 -0.000002874 0.000007538 -0.000004814 0.000003242 -0.000004959 0.000001604 -0.000002978 0.000000681 0.000007445 0.000004087 0.000004887 0.000001367 -0.000011714 0.000003400 0.000007192 0.000012901 -0.000009631 -0.000002955 0.000001150 0.000003671 0.000009244 -0.000011315 -0.000006633 0.000000987 0.000009448 0.000008226 0.000007298 0.000002707 -0.000011579 -0.000011972 -0.000005804 0.000004230 0.000014721 -0.000007190 -0.000005666 0.000002313 0.000007239 -0.000001919 -0.000014077 -0.000002121 0.000004638 -0.000008118 -0.000003997 -0.000000691 -0.000019622 -0.000001105 0.000011681 0.000004888 -0.000010940 0.000007753 -0.000022982 -0.000012697 -0.000009591 0.000005560 0.000012922 0.000007121 0.000011804 0.000011301 -0.000006531 -0.000006360 0.000001430 -0.000015562 0.000017497 0.000005628 0.000005268 0.000005615 0.000004940 -0.000009034 -0.000009380 0.000001500 -0.000013942 0.000001128 -0.000002338 0.000012982 0.000018438 -0.000001324 0.000018242 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7245,.0444,-1.2501;-.0432,-.1059,-.6558;1.4293,-.5275,-.8772;-.0484,-.7303,-2.6712;.1782,-1.9427,2.6448;-2.1402,-1.2663,-2.4015;2.5219,-1.6047,.1284;1.8723,-1.5931,.8629;-1.6172,2.4202,.8473;-.6522,2.4989,.659;3.261,-1.0696,.4435;-2.0526,2.9067,.1366;.4903,-1.3082,1.9885;-.2951,-1.0404,1.4609;-.6113,-1.1956,-3.3305;-.6863,-.5875,-4.0761;-2.9116,-1.2211,-1.7918;-3.2193,-2.1311,-1.7003;1.0972,2.3755,.3405;1.0618,1.6424,-.306;1.4071,1.9447,1.1664;1.8744,1.0009,2.6494;1.3575,.178,2.5134;1.4822,1.42,3.4251;-1.5183,-.3177,.4156;-1.7006,.6389,.5418;-2.0993,-.639,-.3093; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF241 water EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7245,.0444,-1.2501;-.0432,-.1059,-.6558;1.4293,-.5275,-.8772;-.0484,-.7303,-2.6712;.1782,-1.9427,2.6448;-2.1402,-1.2663,-2.4015;2.5219,-1.6047,.1284;1.8723,-1.5931,.8629;-1.6172,2.4202,.8473;-.6522,2.4989,.659;3.261,-1.0696,.4435;-2.0526,2.9067,.1366;.4903,-1.3082,1.9885;-.2951,-1.0404,1.4609;-.6113,-1.1956,-3.3305;-.6863,-.5875,-4.0761;-2.9116,-1.2211,-1.7918;-3.2193,-2.1311,-1.7003;1.0972,2.3755,.3405;1.0618,1.6424,-.306;1.4071,1.9447,1.1664;1.8744,1.0009,2.6494;1.3575,.178,2.5134;1.4822,1.42,3.4251;-1.5183,-.3177,.4156;-1.7006,.6389,.5418;-2.0993,-.639,-.3093; Optimization 9Agua-solo CONF241 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF241/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 1 1 1 2 3 4 5 6 6 7 7 8 9 9 9 10 13 13 14 15 17 17 19 19 21 22 22 25 25 2 3 4 25 7 15 13 15 17 8 11 13 10 12 26 19 14 23 25 16 18 27 20 21 22 23 24 26 27 0.9824 0.9813 1.7936 1.8354 1.8345 0.9839 0.9648 1.7904 0.9843 0.9806 0.9653 1.805 0.9863 0.9651 1.8092 1.7825 0.9833 1.7989 1.7639 0.965 0.965 1.7878 0.9781 0.9817 1.8189 0.9813 0.965 0.9819 0.983 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 3 8 10 10 12 5 5 5 8 8 14 4 4 6 6 6 18 10 10 20 21 21 23 2 2 2 14 14 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 4 4 8 11 11 12 26 26 8 14 23 14 23 23 6 16 16 18 27 27 20 21 21 23 24 24 14 26 27 26 27 27 104.0218 94.3873 111.0293 90.5222 108.0236 104.8433 105.1041 95.2455 110.5608 124.618 106.5959 120.0493 108.6648 86.75 108.461 99.1753 105.3186 111.0621 105.3877 99.9392 111.9228 97.7302 100.9455 103.8037 100.7734 109.0064 105.1569 80.552 96.4183 94.7187 116.8565 135.4784 107.664 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 1 1 15 7 9 13 19 13 9 17 1 1 1 15 7 9 13 19 13 9 17 2 3 4 6 8 10 14 21 23 26 27 2 3 4 6 8 10 14 21 23 26 27 25 7 15 17 13 19 25 22 22 25 25 25 7 15 17 13 19 25 22 22 25 25 6 14 27 2 1 2 3 2 1 1 1 6 14 27 2 1 2 3 2 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.1951 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.1408 169.1598 171.5825 167.5334 172.5121 172.5313 174.243 171.3107 170.4322 170.632 182.7625 181.5318 181.7154 178.3145 181.3617 184.3522 187.3228 181.296 183.1644 169.8504 181.2606 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 2 2 4 4 2 2 3 3 3 3 3 4 4 4 3 3 3 11 11 11 12 12 26 26 10 10 10 12 12 12 5 5 8 8 14 14 5 5 5 8 8 8 23 23 23 4 4 16 16 6 6 6 18 18 18 10 10 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 19 19 19 19 7 7 7 7 15 15 15 15 25 25 25 25 25 25 13 13 13 13 13 13 19 19 19 19 25 25 25 25 25 25 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 17 17 17 17 25 25 25 25 25 25 22 22 22 22 8 11 8 11 6 16 6 16 14 26 27 14 26 27 5 14 23 5 14 23 20 21 20 21 2 14 27 2 14 27 21 24 21 24 21 24 2 26 27 2 26 27 2 26 27 18 27 18 27 2 14 26 2 14 26 23 24 23 24 -14.0761 -118.5298 -111.9047 143.6416 8.7336 122.0684 114.0765 -132.5887 14.4127 130.7828 -120.952 127.5964 -116.0336 -7.7683 146.8007 20.7902 -87.2687 -106.5645 127.425 19.3661 -80.4771 174.4974 31.2193 -73.8061 -24.8879 55.1877 -120.2266 81.9934 162.0689 -13.3453 -154.8096 -41.7866 77.2256 -169.7515 -30.5302 82.4927 -155.2121 113.271 -71.7546 -16.2367 -107.7536 67.2208 73.844 -17.6729 157.3015 -124.3238 -9.2273 126.4581 -118.4454 7.9928 -67.5956 104.3226 117.8721 42.2837 -145.7981 61.9876 -47.6364 -37.7679 -147.3919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00047 0.00053 0.00067 0.00092 0.00095 0.00106 0.00186 0.00209 0.00233 0.00291 0.00313 0.00429 0.00445 0.00480 0.00530 0.00592 0.00650 0.00681 0.00732 0.00799 0.00817 0.00902 0.01023 0.01060 0.01086 0.01118 0.01151 0.01220 0.01223 0.01267 0.01306 0.01323 0.01480 0.01510 0.01565 0.01632 0.01664 0.01716 0.01750 0.01819 0.01935 0.01974 0.02036 0.02081 0.02133 0.03036 0.04270 0.04518 0.05055 0.05297 0.05451 0.05518 0.06234 0.06361 0.06889 0.08575 0.21570 0.38289 0.42197 0.43155 0.43552 0.44812 0.44876 0.45169 0.45763 0.46054 0.46413 0.46851 0.48137 0.52591 0.52648 0.52686 0.52688 0.52697 0.52854 Angle between quadratic step and forces= 69.14 degrees. 1 2 0.00071459 0.00000048 0.00000042 0.00000016 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 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 1.85653 1.85431 3.38949 3.46841 3.46674 1.85933 1.82326 3.38344 1.86007 1.85300 1.82415 3.41096 1.86383 1.82374 3.41893 3.36843 1.85813 3.39946 3.33329 1.82366 1.82362 3.37849 1.84841 1.85523 3.43714 1.85436 1.82364 1.85560 1.85757 1.81552 1.64737 1.93783 1.57991 1.88537 1.82986 1.83441 1.66235 1.92965 2.17500 1.86045 2.09526 1.89656 1.51407 1.89300 1.73094 1.83816 1.93840 1.83936 1.74427 1.95342 1.70571 1.76183 1.81172 1.75883 1.90252 1.83533 1.40590 1.68282 1.65315 2.03953 2.36454 1.87909 3.12755 2.93461 2.95240 2.99468 2.92401 3.01090 3.01124 3.04111 2.98993 2.97460 2.97809 3.18981 3.16833 3.17153 3.11218 3.16536 3.21755 3.26940 3.16421 3.19682 2.96445 3.16359 -0.24567 -2.06874 -1.95311 2.50702 0.15243 2.13050 1.99101 -2.31411 0.25155 2.28259 -2.11101 2.22698 -2.02517 -0.13558 2.56216 0.36286 -1.52313 -1.85990 2.22399 0.33800 -1.40459 3.04555 0.54488 -1.28816 -0.43438 0.96321 -2.09835 1.43105 2.82864 -0.23292 -2.70194 -0.72931 1.34784 -2.96272 -0.53285 1.43977 -2.70896 1.97695 -1.25235 -0.28338 -1.88066 1.17322 1.28882 -0.30845 2.74543 -2.16986 -0.16105 2.20711 -2.06726 0.13950 -1.17977 1.82077 2.05726 0.73799 -2.54466 1.08189 -0.83141 -0.65918 -2.57247 -0.00000 -0.00000 -0.00000 -0.00001 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 -0.00002 -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 0.00002 -0.00000 0.00000 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 0.00002 -0.00000 -0.00001 -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 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00001 -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 0.00002 -0.00000 -0.00023 -0.00060 -0.00017 0.00002 0.00001 -0.00009 0.00002 0.00000 -0.00001 -0.00005 0.00002 -0.00000 -0.00065 -0.00040 0.00002 0.00023 -0.00015 0.00000 0.00001 0.00064 -0.00005 0.00001 -0.00031 -0.00001 -0.00000 0.00003 -0.00007 -0.00002 0.00023 -0.00062 0.00027 0.00102 0.00011 0.00011 0.00049 -0.00014 0.00134 -0.00003 -0.00091 0.00009 0.00005 -0.00071 0.00015 0.00002 0.00076 -0.00013 -0.00032 -0.00055 0.00031 0.00022 -0.00008 0.00076 -0.00052 -0.00004 -0.00002 0.00009 0.00006 0.00018 -0.00035 0.00017 -0.00023 0.00012 -0.00014 0.00011 -0.00051 -0.00045 0.00009 -0.00056 0.00013 -0.00014 0.00013 -0.00013 -0.00056 -0.00003 0.00028 -0.00016 0.00008 -0.00040 0.00043 -0.00058 0.00006 0.00045 -0.00001 -0.00026 -0.00008 -0.00034 0.00018 0.00105 0.00016 0.00104 -0.00016 0.00000 0.00019 -0.00079 -0.00063 -0.00044 0.00117 -0.00000 0.00072 0.00219 0.00102 0.00173 0.00010 0.00012 0.00005 0.00007 0.00008 0.00005 0.00000 0.00038 0.00035 0.00031 0.00150 0.00114 -0.00000 -0.00037 -0.00017 -0.00054 -0.00192 -0.00196 -0.00164 -0.00018 -0.00023 0.00009 -0.00024 -0.00028 0.00004 0.00085 0.00004 0.00052 -0.00029 -0.00001 -0.00028 0.00014 -0.00050 -0.00078 -0.00035 0.00047 0.00044 0.00023 0.00020 0.00002 -0.00000 -0.00023 -0.00060 -0.00017 0.00002 0.00001 -0.00009 0.00002 0.00000 -0.00001 -0.00005 0.00002 -0.00000 -0.00065 -0.00040 0.00002 0.00023 -0.00015 0.00000 0.00001 0.00064 -0.00005 0.00001 -0.00031 -0.00001 -0.00000 0.00003 -0.00007 -0.00002 0.00023 -0.00062 0.00027 0.00102 0.00011 0.00011 0.00049 -0.00014 0.00134 -0.00003 -0.00091 0.00009 0.00005 -0.00071 0.00015 0.00002 0.00076 -0.00013 -0.00032 -0.00055 0.00031 0.00022 -0.00008 0.00076 -0.00052 -0.00004 -0.00002 0.00009 0.00006 0.00018 -0.00035 0.00017 -0.00023 0.00012 -0.00014 0.00011 -0.00051 -0.00045 0.00009 -0.00056 0.00013 -0.00014 0.00013 -0.00013 -0.00056 -0.00003 0.00028 -0.00016 0.00008 -0.00040 0.00043 -0.00058 0.00006 0.00045 -0.00001 -0.00026 -0.00008 -0.00034 0.00018 0.00105 0.00016 0.00104 -0.00016 0.00000 0.00019 -0.00079 -0.00063 -0.00044 0.00117 -0.00000 0.00072 0.00219 0.00102 0.00173 0.00010 0.00012 0.00005 0.00007 0.00008 0.00005 0.00000 0.00038 0.00035 0.00030 0.00150 0.00114 -0.00000 -0.00037 -0.00017 -0.00053 -0.00192 -0.00196 -0.00164 -0.00018 -0.00023 0.00009 -0.00024 -0.00028 0.00004 0.00085 0.00004 0.00052 -0.00029 -0.00001 -0.00028 0.00014 -0.00050 -0.00077 -0.00035 0.00047 0.00044 0.00023 0.00020 1.85655 1.85431 3.38926 3.46780 3.46657 1.85935 1.82326 3.38335 1.86009 1.85301 1.82414 3.41092 1.86385 1.82374 3.41828 3.36803 1.85815 3.39969 3.33313 1.82366 1.82363 3.37913 1.84836 1.85524 3.43683 1.85435 1.82364 1.85563 1.85750 1.81551 1.64760 1.93721 1.58018 1.88638 1.82997 1.83452 1.66284 1.92951 2.17633 1.86042 2.09434 1.89664 1.51412 1.89230 1.73109 1.83818 1.93916 1.83924 1.74394 1.95287 1.70603 1.76206 1.81164 1.75959 1.90201 1.83529 1.40588 1.68291 1.65322 2.03971 2.36420 1.87926 3.12732 2.93473 2.95226 2.99479 2.92350 3.01045 3.01133 3.04056 2.99007 2.97446 2.97822 3.18968 3.16776 3.17151 3.11245 3.16520 3.21763 3.26900 3.16465 3.19625 2.96451 3.16405 -0.24568 -2.06900 -1.95319 2.50668 0.15261 2.13155 1.99117 -2.31307 0.25139 2.28259 -2.11082 2.22619 -2.02579 -0.13602 2.56333 0.36286 -1.52241 -1.85771 2.22500 0.33974 -1.40449 3.04568 0.54493 -1.28809 -0.43430 0.96325 -2.09835 1.43143 2.82898 -0.23262 -2.70044 -0.72818 1.34784 -2.96309 -0.53302 1.43923 -2.71088 1.97499 -1.25400 -0.28357 -1.88088 1.17332 1.28858 -0.30873 2.74547 -2.16901 -0.16100 2.20763 -2.06755 0.13949 -1.18005 1.82091 2.05676 0.73722 -2.54501 1.08236 -0.83097 -0.65894 -2.57227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.003447 0.000715 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.909097e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 590.7834872716 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0246755024 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.982434 0.000000 0.981259 1.547642 0.000000 1.793639 2.109957 2.333060 0.000000 4.406494 3.783723 3.996638 5.457189 0.000000 3.354146 2.965082 3.951086 2.176135 5.594466 0.000000 2.801876 3.072645 1.834521 3.899860 3.455354 5.315132 0.000000 2.909204 2.861334 2.088006 4.113787 2.483475 5.183029 0.980566 0.000000 3.940422 3.334327 4.576493 4.976598 5.048705 4.941495 5.817977 5.318221 0.000000 3.400675 2.980675 3.981460 4.677896 4.935651 5.075178 5.215001 4.812399 0.986296 0.000000 3.246991 3.613134 2.322305 4.557229 3.887401 6.107841 0.965297 1.542164 6.011553 5.300395 0.000000 4.222304 3.706920 4.994537 5.012814 5.897847 4.885032 6.424875 6.015040 0.965083 1.549265 6.643765 0.000000 3.517432 2.953283 3.115032 4.726129 0.964827 5.117952 2.770374 1.805003 4.432216 4.191226 3.181270 5.259380 0.000000 3.092901 2.327480 2.950241 4.151076 1.561941 4.286509 3.166945 2.315356 3.755046 3.646540 3.698903 4.519144 0.983279 0.000000 2.765924 2.943598 3.260260 0.983913 6.073392 1.790439 4.684940 4.889900 5.616081 5.437629 5.408650 5.561257 5.433032 4.804407 0.000000 3.221192 3.513462 3.835653 1.549542 6.910464 2.319239 5.385646 5.652545 5.844054 5.652317 6.019955 5.641220 6.219534 5.569298 0.965038 0.000000 3.887910 3.280502 4.490100 3.035107 5.454387 0.984308 5.775547 5.483724 4.679610 4.994892 6.566555 4.636278 5.086293 4.178344 2.767640 3.251410 0.000000 4.526527 3.909025 4.985920 3.599944 5.518921 1.550554 6.048410 5.725777 5.456316 5.795965 6.907760 5.487737 5.295815 4.442317 3.214778 3.800482 0.965017 0.000000 2.846571 2.906970 3.165539 4.475373 4.980134 5.591268 4.232850 4.077200 2.761686 1.782496 4.069607 3.200766 4.080893 3.855212 5.398946 5.609534 5.792438 6.565610 0.000000 1.886418 2.097599 2.273689 3.529356 4.726668 4.806722 3.586670 3.534340 3.018691 2.145477 3.571146 3.390293 3.781155 3.487268 4.472285 4.716128 5.118088 5.874679 0.978134 0.000000 3.149083 3.103042 3.207624 4.899163 4.336844 5.968636 3.862461 3.581145 3.078094 2.192182 3.611890 3.735740 3.478162 3.448989 5.844538 6.186995 6.117555 6.799631 0.981744 1.542337 0.000000 4.176458 3.978180 3.869234 5.916297 3.397358 6.838764 3.682886 3.149647 4.177687 3.548131 3.328033 5.036598 2.772046 3.207186 6.838320 7.369678 6.896819 7.394263 2.797235 3.131484 1.818856 0.000000 3.818711 3.476522 3.464032 5.448101 2.430067 6.202947 3.197201 2.475071 4.080734 3.586710 3.076468 4.972336 1.798918 2.307203 6.317820 6.941546 6.222273 6.635853 3.101419 3.190843 2.222256 0.981287 0.000000 4.931937 4.616143 4.722915 6.643174 3.690141 7.368031 4.593275 3.974414 4.153543 3.656659 4.272328 5.051691 3.238933 3.615307 7.540778 8.062329 7.314114 7.809271 3.252132 3.761372 2.320087 0.965031 1.545770 0.000000 2.817080 1.835402 3.225574 3.443727 3.238540 3.036922 4.249994 3.650109 2.773460 2.956751 4.838194 3.280262 2.736701 1.763900 3.953130 4.576113 2.762194 3.264818 3.755011 3.319643 3.773682 4.270696 3.593989 4.591277 0.000000 3.073335 2.176198 3.629157 3.863637 3.823265 3.533555 4.799416 4.225027 1.809221 2.138302 5.248461 2.330470 3.268661 2.374969 4.421204 4.884465 3.220450 3.873809 3.299127 3.058926 3.428353 4.165769 3.667675 4.365099 0.981940 0.000000 3.053845 2.152160 3.575813 3.129381 3.951381 2.184638 4.741299 4.249506 3.305837 3.588553 5.430005 3.573923 3.526138 2.559311 3.413507 4.023465 1.787820 2.327197 4.441525 3.898401 4.598750 5.218536 4.537017 5.568877 0.982984 1.586264 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5199,-.7074,-1.1615;-.5609,-.1923,-.3259;-.0156,-1.5136,-.9193;-2.2821,-1.0393,-1.2046;1.4706,-1.0183,2.7575;-3.4515,.0062,.3037;1.0279,-2.817,-.1594;1.212,-2.2349,.6079;.4713,2.9742,-.1666;.909,2.3572,-.7993;1.8604,-2.8549,-.6465;-.1601,3.474,-.6986;1.357,-.894,1.8075;.593,-.2856,1.6933;-3.2507,-1.1351,-1.0611;-3.6625,-.792,-1.8636;-3.4207,.6685,1.0313;-3.8181,.2301,1.7936;1.6351,1.0501,-1.7698;.8941,.4145,-1.7097;2.2989,.6963,-1.1389;3.3853,-.0035,.141;2.7239,-.2856,.8088;3.8781,.7123,.5607;-.6683,.8393,1.1883;-.3736,1.6779,.7709;-1.651,.8469,1.2115; 0.8441898 0.5369748 0.4526800 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.73D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.324689230011 -688.324689230 1 6.859554643570e+02 -2.808739277774e+03 8.436898815405e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8229 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952189. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.89D+01 1.34D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.40D-14 1.19D-09 XBig12= 1.48D+00 1.39D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.31D-02 1.39D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.38D-05 5.95D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 6.64D-08 1.80D-05. 47 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 6.44D-11 5.67D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 4.70D-14 2.41D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 455 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.578 -1.125 97.428 -0.473 1.041 96.274 94.001 -1.005 89.781 -0.344 0.693 90.451 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4252.300S Sat Oct 1 19:00:23 2022 -19.13276 -19.12430 -19.12387 -19.12368 -19.12349 -19.12198 -19.11972 -19.11821 -19.11309 -1.02940 -1.02081 -1.01541 -1.01379 -1.01166 -1.00557 -1.00314 -0.99677 -0.98939 -0.54789 -0.53876 -0.53691 -0.53277 -0.53036 -0.52774 -0.52569 -0.52382 -0.51715 -0.43654 -0.42320 -0.41819 -0.41194 -0.40165 -0.39515 -0.39058 -0.38627 -0.37048 -0.33191 -0.32648 -0.32447 -0.32384 -0.32317 -0.32177 -0.31954 -0.31868 -0.31341 0.00453 0.03372 0.04547 0.05563 0.06640 0.07522 0.09237 0.10121 0.10422 0.11685 0.12286 0.13463 0.13773 0.14152 0.14428 0.15598 0.16100 0.16726 0.16929 0.17211 0.17626 0.18251 0.18808 0.20589 0.21136 0.21546 0.22259 0.22489 0.22923 0.23093 0.23966 0.24776 0.25474 0.26093 0.26594 0.27251 0.27452 0.27770 0.28139 0.28495 0.28628 0.29178 0.29610 0.31173 0.33751 0.36631 0.36808 0.37328 0.40102 0.41721 0.43079 0.45908 0.48371 0.49775 0.50643 0.51354 0.51769 0.52919 0.53761 0.54694 0.56768 0.58061 0.58299 0.59055 0.59839 0.62319 0.63037 0.63773 0.64602 0.65312 0.67098 0.72457 0.91936 0.92691 0.93517 0.94916 0.97185 0.98047 0.99141 0.99951 1.00032 1.01600 1.02573 1.04024 1.04235 1.05451 1.05560 1.06164 1.07292 1.07810 1.08147 1.09108 1.09752 1.10410 1.11521 1.12673 1.13184 1.16823 1.16953 1.22192 1.23695 1.26551 1.27025 1.27183 1.28248 1.29085 1.30370 1.31611 1.31749 1.33811 1.34232 1.35801 1.36474 1.38040 1.39287 1.40264 1.41078 1.42370 1.44200 1.44976 1.46817 1.47091 1.48907 1.52530 1.54706 1.56079 1.57373 1.58546 1.60648 1.61786 1.62528 1.63914 1.66072 1.67476 1.68639 1.69451 1.72246 1.75362 1.76634 1.77721 1.78591 1.80306 1.81789 1.84445 2.01824 2.03099 2.03469 2.03637 2.04023 2.05200 2.22017 2.23911 2.25363 2.27701 2.29601 2.32983 2.34105 2.36897 2.38866 2.41354 2.46195 2.49670 2.55987 2.57608 2.58479 2.59259 2.59352 2.61643 2.68846 2.69823 2.70975 2.72389 2.74266 2.74817 2.76263 2.77993 2.78553 2.80888 2.82341 2.87422 3.07404 3.07562 3.08048 3.08880 3.09124 3.10146 3.10514 3.12039 3.12458 3.13236 3.13567 3.13763 3.14513 3.15750 3.17404 3.18098 3.20490 3.20780 3.29379 3.29767 3.30778 3.31157 3.32358 3.33483 3.33641 3.35556 3.39012 3.67796 3.69753 3.70486 3.71205 3.72265 3.72980 3.74100 3.77551 3.80805 3.89255 3.89782 3.90969 3.91668 3.91810 3.92615 3.94276 3.94893 3.98840 4.99650 4.99680 5.00755 5.01666 5.01885 5.02342 5.03888 5.07769 5.17938 5.34326 5.36743 5.37515 5.39385 5.42080 5.44510 5.46700 5.47889 5.51994 5.63935 5.64526 5.65911 5.67056 5.67689 5.69236 5.72568 5.74887 5.77987 49.86809 49.88321 49.88420 49.89339 49.89864 49.92770 49.93674 49.94333 49.98117 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.824938 0.401551 0.425655 0.418565 0.351804 0.425088 -0.708679 0.397301 -0.740846 0.417918 0.310165 0.313704 -0.739406 0.401046 -0.742720 0.320539 -0.744991 0.320148 -0.796933 0.378134 0.413065 -0.725237 0.401907 0.316204 -0.860705 0.424910 0.446752 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.002269 -0.001214 -0.009225 0.013444 -0.003616 0.000245 -0.005735 -0.007126 0.010957 -0.00000 -1.41445242e-01 6.22602964e-02 1.50227745e+00 1.01578307e+02 -1.12466111e+00 9.74281157e+01 -4.73139700e-01 1.04110896e+00 9.62739287e+01 -6.3200 -0.0014 -0.0010 -0.0000 9.0837 15.8239 26.5587 35.4781 37.8347 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4590 35.0433 37.6526 45.2290 51.9074 62.6358 68.3254 82.2521 88.0011 142.8524 150.1980 180.2957 193.3537 200.1820 203.4937 213.5726 219.6003 226.8404 228.8721 233.4839 237.1022 244.6379 247.5939 250.5587 258.4272 263.6692 292.0024 368.5504 391.7570 413.3753 431.6520 434.7953 445.0442 539.6330 546.4310 565.6259 624.5739 652.8281 689.0616 707.3342 719.2359 734.5253 761.4117 783.8541 791.1170 797.2195 854.4693 932.5334 1595.2632 1599.5534 1609.8856 1611.1301 1618.2350 1626.4998 1629.5393 1656.6802 1664.0173 3345.9313 3362.2216 3395.5099 3420.3082 3424.5640 3444.4157 3463.2413 3471.6282 3487.0619 3504.1279 3516.1367 3557.6588 3826.6439 3828.1414 3829.3369 3829.8252 3830.8660 3837.1569 5.3752 5.1719 5.3116 5.0663 5.0782 5.9861 8.0963 7.5381 6.5964 6.3556 6.1896 2.3953 6.1551 3.8938 5.4989 6.0650 4.6077 2.0242 1.9528 2.7063 1.2928 2.3593 1.7044 1.2954 1.5179 1.4271 2.4745 1.1038 1.0655 1.0700 1.0552 1.0574 1.0654 1.0367 1.0394 1.0373 1.0424 1.0389 1.0505 1.0429 1.0449 1.0483 1.0401 1.0395 1.0457 1.0358 1.0383 1.0253 1.0772 1.0781 1.0726 1.0746 1.0699 1.0720 1.0723 1.0690 1.0694 1.0619 1.0631 1.0607 1.0610 1.0666 1.0668 1.0645 1.0760 1.0650 1.0730 1.0613 1.0672 1.0675 1.0667 1.0667 1.0675 1.0674 1.0679 0.0022 0.0037 0.0044 0.0061 0.0081 0.0138 0.0223 0.0300 0.0301 0.0764 0.0823 0.0459 0.1356 0.0919 0.1342 0.1630 0.1309 0.0614 0.0603 0.0869 0.0428 0.0832 0.0616 0.0479 0.0597 0.0585 0.1243 0.0883 0.0963 0.1077 0.1158 0.1178 0.1243 0.1779 0.1828 0.1955 0.2396 0.2609 0.2939 0.3074 0.3185 0.3332 0.3553 0.3763 0.3856 0.3879 0.4466 0.5253 1.6151 1.6252 1.6378 1.6435 1.6507 1.6710 1.6776 1.7286 1.7447 7.0041 7.0808 7.2055 7.3130 7.3701 7.4573 7.5228 7.6403 7.6299 7.7627 7.7308 7.9580 9.2102 9.2101 9.2162 9.2254 9.2294 9.2638 2.6874 4.6796 6.6896 5.6977 12.2670 8.3975 2.0163 0.9937 6.0796 23.8796 18.8622 28.3862 134.6451 60.7862 50.0375 79.1220 119.3778 62.2671 94.4227 57.7708 146.5771 167.2720 72.4921 40.5365 134.0422 236.5339 93.7602 206.3344 123.7919 97.2002 82.5402 101.1674 176.2040 22.3269 150.8323 7.7277 107.4121 130.7907 420.3836 304.6679 37.9294 361.2341 415.8887 455.0592 530.0972 125.3524 17.5089 4.5804 184.4593 237.6075 74.5538 126.3183 22.2320 29.7713 153.3116 105.1831 153.7302 473.1291 87.9261 3087.3682 1353.6292 909.1709 637.1676 1866.1014 222.6588 1138.7897 865.2271 582.7180 526.8717 134.7730 118.6013 182.7024 129.3096 69.7770 144.1306 0.02 -0.10 0.11 0.01 -0.10 0.12 0.00 -0.10 0.11 -0.01 0.14 -0.14 0.21 0.09 0.02 0.00 0.07 -0.08 0.04 -0.07 0.15 0.09 -0.02 0.10 -0.11 -0.07 0.00 -0.11 -0.06 -0.01 0.01 -0.12 0.11 -0.16 -0.11 0.02 0.14 0.05 0.03 0.10 0.00 0.06 -0.04 0.28 -0.27 0.11 0.52 -0.25 0.01 -0.04 0.02 -0.02 -0.14 -0.06 -0.11 -0.04 -0.03 -0.07 -0.07 0.04 -0.05 0.01 -0.06 0.03 0.05 -0.10 0.07 0.05 -0.07 0.04 0.06 -0.14 0.01 -0.07 0.10 -0.02 -0.08 0.06 0.01 -0.09 0.08 0.02 0.02 -0.06 0.04 0.02 -0.06 -0.02 -0.01 -0.06 -0.01 0.10 -0.02 -0.12 -0.15 -0.01 0.06 -0.04 0.14 -0.10 -0.06 -0.06 -0.08 -0.07 -0.05 -0.09 0.01 -0.22 -0.02 -0.01 -0.15 -0.09 -0.10 -0.04 -0.16 -0.13 -0.27 -0.06 -0.12 -0.01 -0.02 -0.06 -0.03 -0.01 0.13 -0.01 -0.01 0.25 0.05 0.09 -0.11 0.21 0.20 -0.21 0.21 0.10 -0.05 -0.02 0.10 -0.05 -0.04 0.05 0.01 0.07 -0.01 0.18 0.22 -0.05 0.05 0.14 -0.21 0.28 0.29 0.08 0.01 -0.05 0.03 0.01 -0.10 0.08 -0.01 0.03 -0.05 -0.11 0.05 -0.02 -0.12 0.05 0.01 -0.08 -0.00 -0.07 -0.03 0.08 -0.00 -0.15 -0.01 -0.05 0.20 -0.05 0.24 -0.00 -0.15 0.15 -0.04 -0.10 0.02 -0.11 0.02 -0.02 -0.10 -0.02 0.23 0.22 -0.19 -0.01 -0.09 0.07 0.00 -0.10 -0.01 -0.01 -0.12 0.02 -0.08 0.05 0.08 -0.05 -0.03 0.03 -0.02 0.25 -0.10 -0.15 0.37 -0.10 -0.07 -0.11 -0.04 -0.06 -0.11 0.01 -0.06 -0.04 -0.00 -0.03 0.20 0.11 -0.03 0.09 0.07 -0.23 0.33 0.11 -0.01 -0.08 0.04 0.05 -0.10 0.03 -0.01 -0.00 0.01 -0.06 0.01 -0.01 -0.06 0.02 -0.02 0.00 0.05 -0.03 -0.08 0.06 -0.02 -0.14 0.08 0.09 -0.06 -0.04 0.09 0.27 0.19 -0.10 0.10 0.15 -0.02 0.00 -0.03 -0.08 0.04 -0.06 -0.03 0.28 0.49 -0.09 0.05 -0.04 -0.15 -0.07 0.09 0.08 -0.07 0.08 0.03 -0.09 0.10 -0.03 -0.06 0.21 0.00 -0.07 -0.10 0.14 0.04 -0.20 0.14 0.06 -0.10 0.03 0.02 -0.06 0.01 0.03 -0.14 0.04 0.02 -0.21 0.02 0.01 -0.08 0.06 0.15 -0.27 -0.04 -0.07 0.03 -0.05 -0.08 0.03 -0.06 -0.06 0.02 0.00 -0.08 -0.03 -0.06 -0.09 -0.00 -0.08 -0.09 -0.02 -0.02 -0.10 -0.02 -0.05 0.01 0.12 -0.03 -0.06 -0.10 0.04 -0.07 0.04 0.06 -0.02 0.09 0.02 0.32 -0.08 0.15 0.17 -0.08 0.05 -0.08 -0.02 0.04 0.50 0.23 0.21 0.02 0.12 -0.03 -0.01 0.07 -0.04 -0.10 -0.01 -0.05 -0.10 0.07 -0.02 -0.06 -0.14 0.07 0.05 -0.22 0.09 -0.01 -0.10 -0.08 -0.02 -0.08 -0.04 -0.00 -0.06 -0.07 0.03 0.19 0.04 0.02 0.17 0.02 -0.13 0.33 -0.02 -0.06 -0.03 -0.10 -0.02 -0.01 -0.03 -0.06 0.00 -0.06 -0.08 0.06 -0.03 -0.10 0.02 -0.02 -0.11 0.03 -0.04 -0.09 0.01 0.01 0.12 -0.03 -0.16 -0.11 0.04 -0.01 -0.13 0.05 -0.04 0.01 0.10 -0.11 -0.14 -0.10 -0.03 -0.01 -0.10 0.06 -0.18 -0.09 -0.12 -0.17 -0.24 -0.12 0.16 0.11 -0.14 0.10 0.03 -0.09 -0.08 -0.03 0.05 -0.12 -0.10 0.03 -0.11 0.06 -0.03 -0.19 0.11 -0.04 0.14 -0.08 0.15 0.15 -0.09 0.14 0.18 -0.07 0.12 0.34 0.01 0.06 0.28 0.05 0.01 0.27 0.07 0.04 -0.09 -0.06 0.05 -0.10 -0.07 0.02 -0.09 -0.06 0.04 -0.10 0.20 0.19 -0.03 0.14 0.22 -0.09 0.17 0.11 0.01 0.01 -0.04 0.04 -0.11 0.01 0.06 -0.13 -0.12 -0.09 0.15 -0.13 -0.05 0.06 -0.07 0.07 -0.11 -0.09 0.04 -0.13 -0.10 -0.12 0.21 -0.18 0.06 -0.11 -0.08 -0.00 -0.04 0.03 0.02 0.01 0.11 0.01 -0.15 -0.14 0.03 -0.10 -0.13 0.09 -0.13 -0.13 0.02 -0.09 -0.14 0.01 -0.15 -0.13 -0.05 -0.07 -0.01 -0.01 -0.11 -0.10 -0.04 0.04 0.02 -0.04 0.01 0.01 -0.13 0.11 -0.01 0.06 0.19 0.39 0.06 0.08 0.18 0.05 0.07 0.14 -0.20 -0.16 0.07 -0.11 -0.10 0.04 -0.15 -0.13 0.06 -0.20 -0.14 -0.05 -0.04 -0.05 -0.06 0.05 -0.07 -0.07 0.04 -0.06 -0.04 0.04 -0.03 -0.06 0.05 0.29 -0.03 -0.01 0.17 0.05 -0.00 0.05 -0.12 0.02 0.21 -0.08 0.03 -0.02 -0.07 0.09 0.04 -0.10 -0.21 -0.10 -0.11 -0.15 0.03 -0.09 0.20 -0.06 -0.08 0.21 0.00 -0.04 -0.15 -0.02 0.26 -0.13 -0.05 0.23 -0.10 -0.03 0.21 0.10 -0.01 0.07 0.10 -0.04 0.06 0.06 0.02 0.06 0.14 0.13 -0.07 0.09 0.15 -0.05 0.14 0.07 -0.08 -0.11 0.04 -0.19 -0.07 0.05 -0.19 -0.08 0.06 -0.17 -0.11 -0.03 -0.09 0.05 -0.03 0.28 0.08 0.02 -0.04 -0.10 0.25 0.05 -0.06 0.17 0.10 -0.08 -0.06 0.03 -0.05 -0.02 0.00 -0.08 0.17 0.10 -0.21 -0.18 0.07 0.14 -0.01 0.27 0.12 -0.04 0.20 -0.10 -0.05 -0.02 -0.16 -0.07 -0.00 0.20 0.04 -0.07 0.06 0.16 -0.07 -0.01 0.02 -0.02 -0.03 0.04 -0.11 -0.07 -0.02 0.02 -0.08 -0.01 0.02 0.02 0.00 0.12 0.00 -0.02 -0.07 0.16 -0.22 -0.07 0.15 -0.17 0.01 0.16 -0.17 0.00 0.05 0.04 0.08 0.02 0.01 0.11 0.03 0.01 0.07 0.28 0.08 0.04 0.05 -0.16 0.12 0.01 0.02 -0.02 -0.13 0.13 -0.13 0.00 -0.00 -0.06 0.06 0.11 -0.07 -0.05 -0.01 -0.04 -0.16 0.06 -0.18 0.08 0.13 -0.08 0.13 -0.08 0.13 0.13 -0.10 0.12 0.27 0.05 0.02 0.28 -0.04 -0.03 -0.16 -0.00 0.01 -0.11 -0.11 -0.03 -0.27 -0.17 0.09 -0.27 -0.17 0.21 -0.19 -0.13 0.03 0.06 -0.00 0.01 0.12 -0.03 0.06 -0.04 0.12 -0.08 -0.03 -0.05 -0.15 -0.03 0.00 -0.05 -0.02 0.03 -0.02 0.04 -0.04 -0.05 0.00 -0.05 -0.04 0.03 -0.05 -0.03 0.18 0.02 -0.02 -0.20 0.20 -0.20 0.23 0.02 -0.01 -0.04 0.09 -0.02 -0.08 0.15 -0.05 -0.09 -0.16 0.11 -0.10 -0.15 0.08 -0.02 0.07 0.01 -0.06 -0.10 0.14 -0.19 0.20 -0.20 -0.20 0.21 -0.21 0.18 0.05 0.04 0.14 0.04 0.05 0.28 0.02 -0.00 0.27 0.04 0.00 -0.16 -0.13 0.09 -0.13 -0.16 0.10 -0.11 -0.11 0.04 -0.01 -0.03 0.05 -0.10 0.05 -0.01 -0.09 0.04 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.05 -0.03 0.01 0.02 -0.03 -0.01 0.02 -0.03 0.02 0.03 -0.01 -0.02 0.00 -0.02 -0.53 -0.65 -0.03 0.00 0.00 0.00 0.03 0.06 0.11 -0.07 0.15 0.09 -0.02 0.03 0.02 -0.05 0.05 -0.01 0.07 0.07 0.19 -0.03 0.07 0.07 -0.10 -0.11 -0.01 -0.09 -0.09 -0.01 -0.01 -0.00 -0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.01 -0.07 -0.00 -0.10 -0.06 -0.01 -0.03 -0.03 0.03 -0.14 0.18 0.01 -0.02 0.21 -0.01 -0.02 0.12 0.07 -0.04 -0.01 0.01 0.01 -0.00 0.01 0.02 -0.01 0.00 -0.00 0.10 -0.25 -0.28 0.04 -0.26 -0.31 0.16 -0.21 -0.21 0.01 -0.11 -0.10 -0.17 -0.29 -0.06 -0.03 0.03 -0.01 -0.04 0.14 0.01 -0.02 0.15 0.00 0.10 0.04 -0.10 0.05 -0.08 -0.03 0.05 -0.20 0.19 0.06 -0.05 -0.14 0.02 0.00 -0.04 -0.00 -0.01 -0.02 0.02 0.04 0.02 -0.03 -0.06 0.01 -0.13 0.00 0.02 -0.13 -0.07 -0.02 -0.03 0.01 0.15 0.02 -0.06 -0.02 -0.04 -0.03 0.15 -0.09 0.03 -0.05 -0.01 0.03 0.03 0.01 -0.01 -0.11 0.05 0.07 0.29 0.04 -0.02 0.12 0.05 -0.01 0.12 -0.07 0.01 0.13 -0.02 0.04 0.12 -0.06 0.01 0.13 0.05 0.02 0.07 -0.34 -0.53 -0.07 0.02 -0.01 -0.01 -0.01 0.07 0.06 -0.04 0.13 0.04 0.05 -0.14 -0.07 0.13 -0.16 -0.01 -0.04 0.19 0.00 0.06 -0.21 -0.14 -0.03 -0.07 -0.05 -0.03 -0.07 -0.01 0.03 0.00 -0.00 0.09 0.07 -0.00 0.01 -0.01 -0.01 0.07 -0.03 0.01 0.10 0.07 0.21 0.12 0.05 0.13 0.10 0.05 0.21 -0.11 0.11 -0.18 0.04 0.08 -0.05 0.15 -0.07 -0.17 0.00 -0.02 -0.10 0.04 -0.03 -0.10 0.00 0.03 -0.06 0.12 0.31 -0.14 -0.03 0.17 -0.05 0.01 0.25 -0.16 -0.13 0.08 -0.20 0.07 0.01 -0.04 -0.08 0.07 0.12 0.12 -0.13 0.09 0.02 -0.03 0.04 0.05 -0.10 -0.08 0.03 -0.18 -0.04 0.17 -0.14 0.18 0.05 -0.13 -0.11 0.03 -0.01 -0.03 0.03 -0.01 -0.01 -0.09 -0.10 -0.10 -0.23 -0.24 -0.09 -0.02 0.07 0.09 -0.04 0.12 0.11 -0.18 -0.04 0.17 -0.20 -0.04 0.18 -0.13 -0.09 0.10 -0.03 -0.00 -0.01 -0.03 -0.03 -0.01 -0.20 0.16 -0.08 0.03 0.00 0.00 0.04 0.00 -0.00 0.03 0.04 0.06 -0.03 0.14 -0.05 -0.04 0.07 -0.01 -0.08 0.11 -0.10 -0.05 0.18 0.05 0.01 -0.10 -0.03 0.10 -0.19 -0.30 0.07 -0.07 0.06 0.01 0.00 0.02 0.06 0.11 -0.08 0.04 0.01 -0.00 0.07 -0.03 0.07 0.10 0.07 -0.15 0.03 -0.00 -0.02 -0.01 -0.06 0.02 -0.03 0.22 0.26 -0.20 -0.00 0.25 0.11 -0.21 -0.25 -0.08 -0.16 -0.32 -0.01 -0.04 0.05 -0.05 -0.00 0.04 -0.03 -0.08 0.05 -0.04 0.00 -0.02 -0.02 0.00 0.00 -0.12 0.10 -0.09 -0.13 -0.12 0.07 -0.16 -0.10 0.12 -0.15 -0.20 -0.06 -0.06 0.04 0.03 -0.05 0.05 0.03 -0.06 0.05 0.04 0.08 0.01 -0.01 0.09 -0.25 -0.25 -0.03 0.05 0.09 0.04 0.08 0.13 -0.01 0.19 0.07 0.00 0.23 0.03 0.01 0.17 0.10 0.02 0.15 0.09 -0.25 -0.10 0.01 0.06 -0.00 -0.22 0.00 -0.04 -0.06 0.07 -0.05 -0.08 0.10 -0.04 -0.09 -0.02 0.05 0.08 -0.32 0.19 0.00 0.11 -0.14 -0.05 0.02 -0.03 -0.03 0.02 -0.17 0.04 -0.14 -0.04 0.04 -0.17 -0.06 0.01 -0.32 0.11 -0.02 0.00 -0.16 0.02 -0.01 -0.09 0.17 0.00 -0.10 0.14 0.07 -0.00 0.04 0.00 -0.05 0.07 0.07 -0.01 0.01 -0.03 -0.04 0.01 -0.22 -0.23 0.01 0.00 -0.03 0.10 -0.02 -0.01 -0.06 0.05 0.01 -0.09 0.05 0.04 -0.07 -0.00 0.00 -0.07 -0.02 -0.20 -0.03 0.17 0.17 -0.08 0.01 0.07 0.02 -0.05 -0.00 0.03 -0.03 -0.05 -0.04 0.01 0.23 0.06 0.09 0.03 0.04 -0.19 0.25 0.02 -0.03 0.02 -0.02 0.00 -0.01 0.07 0.01 0.12 -0.00 -0.02 0.03 0.02 0.03 0.12 0.11 0.50 -0.39 0.12 -0.11 -0.10 0.03 -0.13 -0.09 0.05 -0.12 -0.11 0.05 0.04 -0.03 0.01 -0.02 -0.03 0.01 0.05 -0.01 0.05 -0.01 -0.05 0.01 0.35 0.54 0.06 0.01 -0.02 0.07 -0.03 0.05 -0.00 -0.07 -0.08 0.10 0.03 0.04 -0.05 0.05 -0.01 0.01 -0.00 0.17 0.03 0.04 -0.02 -0.10 -0.11 -0.07 0.03 -0.07 -0.03 0.02 -0.02 -0.03 -0.02 0.02 0.20 0.06 0.06 0.02 0.03 -0.12 0.16 0.01 0.02 0.02 0.04 0.03 0.02 0.04 0.06 -0.02 -0.03 0.09 0.01 -0.08 -0.02 -0.08 -0.23 -0.38 0.33 -0.07 -0.08 -0.07 0.03 -0.08 -0.06 0.05 -0.08 -0.07 0.04 -0.01 0.00 -0.05 -0.02 -0.02 -0.03 -0.05 -0.02 -0.06 0.01 0.02 -0.09 -0.31 -0.17 0.14 0.01 0.13 -0.02 0.00 -0.10 -0.06 0.00 -0.08 -0.09 -0.03 0.09 0.06 0.00 0.06 0.12 -0.02 -0.06 -0.10 -0.15 -0.10 0.02 -0.03 0.06 0.13 -0.05 0.01 0.07 0.03 0.00 -0.03 -0.03 -0.47 -0.20 0.05 0.05 0.04 0.35 -0.14 0.09 0.10 -0.13 0.02 0.05 -0.08 0.02 0.06 -0.14 0.06 -0.00 0.06 -0.12 0.11 0.11 -0.00 -0.03 0.20 -0.31 -0.08 0.01 0.03 -0.05 0.02 0.07 -0.09 0.02 -0.04 0.02 0.01 -0.02 0.03 0.02 -0.02 0.03 0.02 -0.04 0.01 -0.03 0.07 -0.15 -0.15 0.03 0.04 -0.16 0.10 0.00 -0.02 -0.02 0.02 -0.00 -0.04 -0.04 -0.00 0.05 -0.01 0.02 0.05 0.03 -0.15 0.03 0.01 0.05 0.02 0.02 0.02 0.03 0.02 0.02 0.00 -0.00 -0.04 0.01 0.04 0.72 0.31 -0.01 -0.02 -0.02 -0.27 0.22 -0.02 0.03 -0.05 0.01 -0.00 -0.02 -0.02 -0.00 -0.10 0.03 -0.02 -0.00 -0.03 0.03 0.01 0.02 -0.17 0.19 -0.17 0.02 0.06 -0.02 -0.01 0.07 -0.03 0.03 0.03 0.02 0.18 0.00 0.08 0.09 -0.02 0.09 0.25 0.03 0.07 -0.14 -0.06 0.04 0.06 -0.04 -0.04 -0.04 0.02 -0.06 -0.03 0.12 -0.03 0.10 0.05 -0.01 -0.01 0.02 0.04 0.01 0.02 0.05 0.10 -0.50 0.24 -0.18 -0.16 0.05 0.03 -0.03 -0.04 0.01 -0.04 -0.01 -0.14 0.00 0.02 -0.10 -0.02 -0.01 -0.00 -0.00 -0.04 0.52 -0.22 0.10 0.02 -0.05 -0.00 -0.01 -0.03 0.08 0.02 -0.04 -0.00 -0.04 -0.01 -0.00 -0.05 -0.03 -0.02 -0.12 0.05 -0.01 -0.03 0.01 -0.05 0.04 0.01 -0.02 -0.03 0.04 -0.15 0.07 0.02 -0.04 0.00 0.03 -0.05 -0.02 -0.01 0.05 -0.04 0.01 -0.03 0.20 0.27 0.01 -0.01 -0.04 -0.00 -0.01 0.01 0.03 -0.07 -0.04 0.08 -0.03 0.03 0.05 -0.06 0.03 0.03 -0.09 0.42 -0.14 -0.04 0.05 0.07 -0.03 -0.06 -0.01 0.01 -0.01 -0.02 -0.03 0.00 0.02 -0.07 0.06 0.06 -0.02 -0.02 -0.02 -0.11 0.03 -0.03 0.01 -0.12 0.00 0.05 -0.16 0.12 0.06 0.05 0.05 -0.02 0.08 -0.05 0.01 0.06 -0.04 0.51 -0.44 0.22 0.04 0.03 -0.01 0.02 0.05 0.00 0.04 0.01 0.01 0.03 -0.01 0.01 0.01 0.00 0.00 0.04 -0.00 0.03 -0.03 0.01 -0.03 0.01 -0.06 -0.01 -0.04 0.05 -0.02 -0.00 0.03 0.00 0.02 0.01 0.01 -0.07 -0.03 0.02 -0.06 0.03 -0.03 0.01 -0.05 0.04 0.51 0.61 -0.08 0.03 -0.04 -0.01 0.06 -0.01 -0.02 -0.02 0.02 -0.00 -0.03 -0.35 -0.15 0.04 -0.01 0.02 -0.30 0.11 -0.09 0.03 -0.02 0.01 0.02 -0.01 -0.01 0.01 -0.03 0.03 -0.02 -0.01 -0.01 -0.01 -0.04 -0.01 -0.13 0.09 -0.05 -0.01 0.04 -0.02 -0.15 0.06 -0.08 -0.01 -0.06 0.05 -0.03 -0.00 -0.05 -0.04 0.02 -0.06 -0.06 -0.00 -0.01 0.03 -0.02 -0.00 0.12 -0.04 -0.02 0.07 0.01 0.03 0.01 -0.00 0.04 -0.01 0.00 0.04 -0.03 -0.01 -0.01 -0.04 0.01 -0.03 -0.06 0.24 -0.09 0.24 0.29 -0.04 0.07 -0.05 -0.02 0.06 -0.08 0.01 0.03 -0.04 -0.01 0.04 0.34 0.15 0.01 0.06 -0.01 0.68 -0.19 0.20 0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.02 0.00 0.02 -0.02 -0.01 0.02 -0.01 -0.04 0.02 -0.01 -0.03 0.04 -0.10 0.02 0.03 -0.08 -0.00 -0.01 -0.11 0.03 -0.10 0.12 -0.02 0.02 0.06 -0.01 0.01 -0.01 -0.08 0.11 -0.06 -0.01 -0.00 -0.19 -0.25 -0.02 -0.03 -0.01 -0.01 -0.04 -0.03 0.01 -0.09 0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.25 0.70 -0.41 -0.05 -0.07 0.00 0.03 0.05 -0.00 0.01 0.03 0.01 -0.06 -0.00 0.01 -0.06 -0.04 -0.01 -0.00 -0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.03 -0.01 -0.00 0.02 -0.01 -0.01 -0.00 -0.03 -0.01 -0.04 0.02 -0.01 -0.02 0.04 -0.23 0.19 -0.12 0.01 -0.01 -0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.04 0.04 0.07 -0.02 0.08 -0.01 0.01 -0.04 -0.01 0.01 0.05 -0.13 0.06 0.00 -0.01 0.04 -0.06 -0.00 -0.02 -0.02 -0.06 0.01 -0.03 -0.04 0.03 -0.03 -0.05 0.08 -0.08 0.02 -0.01 0.02 0.40 0.54 -0.07 -0.10 0.09 0.00 -0.10 0.10 -0.01 -0.02 -0.02 0.01 0.01 0.15 0.07 -0.11 0.03 -0.04 0.40 -0.26 0.07 0.02 -0.02 0.02 0.01 -0.01 0.05 0.02 -0.00 0.02 0.02 0.01 -0.03 -0.00 0.04 -0.04 -0.02 0.06 -0.06 0.17 -0.15 0.05 0.10 -0.13 0.03 0.18 -0.17 0.06 0.00 0.00 -0.01 -0.04 0.07 -0.05 -0.03 0.02 0.11 -0.00 -0.00 -0.01 -0.01 0.17 0.02 0.00 0.00 -0.00 0.02 0.02 0.05 0.54 0.11 -0.15 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.31 -0.25 -0.49 0.01 0.01 -0.01 -0.04 -0.04 -0.00 -0.05 -0.07 -0.11 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.05 -0.03 -0.04 0.00 -0.01 -0.01 0.02 0.06 0.22 0.17 0.12 0.08 -0.29 0.01 -0.01 0.00 0.01 0.00 0.02 0.01 -0.01 0.01 -0.00 -0.00 -0.01 -0.03 -0.01 -0.00 -0.07 -0.03 0.02 -0.01 0.07 -0.11 0.05 -0.21 -0.01 0.03 -0.02 0.02 0.01 0.01 0.02 0.27 0.12 -0.13 0.00 -0.00 -0.00 -0.03 0.01 -0.03 -0.16 -0.17 -0.26 -0.02 0.03 0.05 -0.01 0.03 0.02 -0.04 0.02 0.17 0.01 -0.00 -0.00 -0.13 -0.01 0.06 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 0.00 0.06 -0.07 0.10 0.08 0.11 -0.02 0.01 0.01 -0.03 -0.14 -0.37 -0.34 -0.26 -0.11 0.50 0.00 0.00 -0.00 0.02 -0.00 0.00 0.00 0.04 0.01 -0.00 0.02 -0.03 0.02 0.10 -0.07 0.06 0.08 0.02 0.06 -0.34 0.48 -0.07 -0.00 0.01 -0.01 0.21 -0.17 0.00 -0.01 0.01 0.06 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.03 0.03 -0.04 -0.00 -0.07 0.01 -0.03 -0.03 0.00 0.01 0.01 0.01 0.01 -0.05 -0.04 -0.01 0.02 0.57 0.10 -0.26 0.01 0.01 0.01 -0.07 -0.21 -0.15 -0.01 -0.01 0.00 -0.00 -0.02 -0.05 -0.02 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.12 -0.08 -0.05 -0.05 0.15 -0.00 0.00 0.00 -0.04 0.03 0.03 -0.00 -0.03 0.03 0.01 -0.00 -0.01 0.01 -0.06 0.04 -0.01 -0.03 -0.07 -0.01 -0.04 -0.03 0.51 -0.31 -0.11 0.15 0.18 -0.15 0.00 -0.01 0.00 -0.05 0.13 -0.09 -0.01 -0.00 0.00 0.03 -0.00 0.03 -0.00 0.00 -0.00 0.03 -0.00 -0.04 -0.04 0.01 -0.00 -0.08 0.04 0.53 -0.01 -0.01 0.00 -0.02 0.06 0.05 0.01 0.01 0.01 -0.10 -0.24 -0.18 -0.00 0.00 -0.00 -0.01 0.01 0.03 0.03 -0.02 -0.04 0.01 -0.01 0.01 -0.06 0.22 0.04 0.09 0.04 -0.17 -0.00 0.01 -0.02 0.02 0.01 0.00 0.00 0.09 0.09 -0.00 0.01 -0.01 0.11 -0.01 0.00 -0.02 -0.03 -0.08 0.04 -0.01 0.26 0.25 -0.14 -0.05 -0.29 -0.31 0.25 0.00 -0.00 0.00 -0.01 0.08 -0.06 0.00 -0.00 -0.01 -0.08 0.03 -0.10 -0.01 -0.00 -0.02 -0.05 0.07 0.12 -0.02 0.01 0.00 -0.05 0.01 0.25 -0.01 0.03 -0.00 0.27 -0.11 -0.20 -0.00 -0.03 -0.03 0.14 0.43 0.31 0.00 -0.00 0.01 0.01 -0.02 -0.04 -0.02 0.00 0.03 0.01 -0.00 0.00 -0.03 0.08 0.00 0.03 0.02 -0.06 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.00 -0.01 -0.17 0.00 0.00 0.00 -0.03 0.01 -0.00 0.00 0.01 0.02 -0.00 -0.03 -0.02 -0.02 0.03 0.01 0.08 0.09 -0.07 -0.00 0.00 -0.00 -0.01 -0.02 0.02 0.03 -0.02 -0.03 -0.35 0.16 -0.46 0.02 0.00 0.02 -0.29 0.25 0.60 0.00 -0.00 -0.00 -0.01 -0.03 -0.03 -0.00 -0.01 0.00 -0.02 0.03 0.02 0.01 0.00 0.01 -0.08 -0.11 -0.10 0.02 -0.01 0.02 0.06 -0.06 0.01 -0.03 0.12 0.15 0.00 -0.01 -0.00 0.03 0.01 0.03 -0.03 0.06 -0.08 -0.02 -0.00 0.00 0.09 -0.04 -0.01 -0.02 0.10 0.00 -0.01 0.01 -0.02 -0.12 -0.29 0.16 -0.07 -0.09 -0.22 0.01 -0.08 0.05 -0.09 0.07 0.03 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.07 -0.04 -0.01 -0.00 0.00 0.18 0.18 -0.04 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.06 -0.10 -0.00 0.00 0.00 0.10 0.01 -0.04 0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.00 -0.00 -0.02 0.01 0.03 0.63 0.29 0.22 -0.21 -0.01 -0.02 0.01 -0.09 0.13 -0.01 -0.04 0.05 -0.08 -0.00 0.01 0.01 0.07 -0.13 -0.23 -0.00 0.07 -0.05 -0.01 -0.01 -0.01 -0.32 0.30 -0.22 0.10 0.18 0.42 0.01 -0.20 -0.08 0.01 -0.09 -0.02 0.10 -0.12 0.08 -0.00 -0.00 -0.02 0.02 -0.22 0.14 -0.01 0.00 -0.00 -0.05 -0.08 0.04 0.05 -0.01 0.07 0.04 0.02 -0.04 0.01 0.01 -0.00 -0.11 -0.12 0.05 0.00 0.02 0.00 0.01 -0.03 -0.03 -0.01 -0.01 -0.01 0.04 0.07 0.06 -0.01 0.00 -0.00 0.16 -0.18 0.18 0.22 0.16 -0.15 -0.00 -0.01 0.01 -0.12 0.16 -0.04 -0.02 0.04 -0.06 0.01 -0.01 -0.01 0.09 0.06 0.19 0.02 0.16 0.13 0.00 -0.01 -0.00 -0.26 -0.04 0.01 0.25 0.16 0.04 0.01 -0.25 -0.11 0.04 -0.03 -0.01 0.14 -0.10 0.07 -0.01 -0.01 0.00 0.04 -0.08 0.05 -0.01 -0.01 -0.00 0.23 0.24 -0.07 -0.03 0.03 -0.04 0.02 0.03 0.01 -0.00 0.01 -0.00 -0.06 -0.05 0.05 0.00 0.02 0.00 0.00 -0.03 -0.02 -0.00 -0.01 -0.00 -0.00 0.05 0.03 0.02 -0.01 -0.00 -0.34 0.41 0.02 -0.24 -0.25 0.14 0.01 0.02 -0.01 0.07 -0.11 0.01 0.03 -0.05 0.07 -0.01 -0.01 0.01 0.18 -0.14 -0.14 0.00 0.23 0.05 -0.00 -0.00 -0.00 -0.17 -0.02 0.00 0.08 0.06 0.03 0.01 -0.21 -0.08 0.05 -0.03 -0.01 0.11 -0.10 0.08 0.00 -0.01 0.00 -0.03 0.11 -0.08 0.02 -0.00 -0.00 -0.06 -0.03 -0.03 -0.01 -0.01 -0.02 -0.08 -0.05 0.07 -0.02 -0.02 -0.00 0.33 0.44 0.06 -0.00 0.01 0.00 0.02 -0.02 -0.02 -0.01 0.01 -0.02 0.11 0.05 0.07 0.01 0.00 -0.01 -0.02 0.04 0.17 0.00 0.11 0.05 -0.01 0.00 0.00 0.16 -0.13 0.11 0.00 0.03 -0.06 0.01 0.00 -0.01 -0.41 0.12 -0.05 0.02 -0.30 0.35 0.01 0.01 0.01 0.04 -0.21 0.15 -0.07 -0.10 -0.25 0.00 -0.20 -0.03 -0.06 0.11 0.02 0.37 -0.18 0.13 0.00 -0.00 0.01 -0.06 0.20 -0.13 -0.01 0.01 -0.00 -0.15 -0.19 0.08 -0.01 0.01 -0.01 0.07 0.03 -0.07 0.00 -0.01 0.00 0.03 0.01 -0.08 -0.01 0.01 0.00 0.05 -0.06 -0.07 -0.01 -0.00 -0.01 0.01 0.03 0.02 0.00 0.01 -0.00 0.09 -0.11 -0.13 -0.01 0.05 0.04 -0.00 0.00 -0.00 0.09 -0.08 0.05 -0.01 0.01 -0.01 -0.02 -0.01 -0.02 0.24 0.06 0.32 -0.00 0.42 0.23 0.01 -0.01 -0.02 -0.07 0.13 -0.10 -0.25 -0.10 0.24 -0.00 0.28 0.14 0.06 0.01 -0.02 -0.19 0.08 -0.07 0.01 0.00 -0.01 -0.03 0.04 -0.03 -0.01 -0.01 0.00 0.13 0.08 0.01 0.04 -0.05 0.05 0.06 -0.00 -0.08 -0.02 0.00 -0.01 0.12 0.18 0.04 0.00 -0.01 -0.00 0.03 0.03 0.00 0.01 -0.01 0.00 -0.02 -0.02 -0.02 0.00 -0.00 -0.03 -0.04 0.07 0.25 -0.08 0.23 0.20 -0.01 0.00 -0.00 0.34 -0.31 0.22 -0.01 0.04 -0.08 -0.01 -0.01 0.00 0.23 0.01 0.21 -0.01 0.23 -0.07 -0.01 -0.02 -0.01 0.11 -0.02 0.01 0.16 0.05 -0.13 -0.01 0.20 0.08 -0.05 0.00 0.01 -0.14 0.04 -0.04 -0.00 -0.00 0.00 0.02 -0.03 0.02 0.00 -0.02 -0.02 -0.08 -0.04 -0.05 -0.02 0.02 -0.03 -0.02 0.05 0.08 0.01 -0.00 0.00 0.01 -0.01 -0.03 0.00 -0.01 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.03 -0.00 0.01 0.02 -0.00 0.00 -0.25 0.33 0.29 0.05 -0.19 -0.14 0.00 0.00 0.00 -0.14 0.12 -0.09 0.01 -0.03 0.04 0.00 0.00 -0.03 -0.05 0.32 0.60 0.01 -0.02 0.12 -0.03 0.00 0.01 0.04 -0.10 0.07 0.44 0.21 -0.24 0.01 -0.22 -0.16 0.05 -0.02 -0.02 -0.16 0.08 -0.05 -0.01 -0.00 0.01 0.06 -0.10 0.07 0.00 0.01 0.00 -0.14 -0.18 0.09 -0.05 0.05 -0.07 0.05 -0.03 -0.09 -0.01 0.01 -0.01 -0.09 -0.09 0.04 0.01 0.01 0.00 -0.07 0.02 0.05 0.00 -0.00 0.01 -0.05 0.01 -0.01 0.00 -0.01 -0.02 0.07 -0.07 0.12 -0.08 0.35 0.27 -0.00 -0.01 -0.00 0.15 -0.13 0.10 -0.02 0.04 -0.06 0.01 0.01 0.00 0.05 0.06 0.14 -0.00 -0.12 -0.36 0.01 0.00 -0.01 0.03 -0.07 0.04 -0.18 -0.12 -0.03 -0.01 0.17 0.12 0.01 -0.02 -0.01 0.14 -0.07 0.05 0.00 0.01 -0.00 0.07 -0.19 0.13 0.01 -0.00 0.01 0.02 -0.01 0.03 0.01 -0.01 0.02 0.00 -0.07 -0.05 0.01 0.02 -0.00 -0.28 -0.35 0.01 -0.01 -0.00 -0.00 0.05 -0.02 -0.04 -0.00 0.00 -0.01 0.06 -0.00 0.02 0.01 -0.01 -0.03 -0.06 0.07 0.08 -0.25 0.31 0.43 0.01 -0.01 -0.01 -0.08 0.08 -0.06 -0.03 0.02 -0.01 0.01 0.01 -0.01 -0.23 0.07 -0.06 0.02 -0.08 0.38 0.02 0.00 0.01 -0.12 0.10 -0.06 -0.24 -0.09 0.20 0.01 -0.33 -0.17 -0.03 0.08 0.03 -0.08 0.04 -0.02 0.00 -0.02 -0.01 -0.22 0.48 -0.32 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.05 -0.01 0.08 0.01 -0.01 -0.02 0.01 -0.01 0.01 -0.08 -0.15 -0.07 0.01 0.01 0.00 -0.02 0.02 0.02 -0.00 0.00 0.01 -0.02 0.01 0.00 0.01 -0.00 -0.01 -0.10 0.13 0.05 -0.15 0.07 0.20 0.01 -0.01 -0.00 -0.18 0.16 -0.12 -0.02 -0.01 0.03 0.01 0.01 0.00 -0.03 0.09 0.14 -0.00 -0.17 -0.24 0.00 0.01 0.00 0.19 0.05 -0.01 -0.28 -0.16 0.03 0.01 -0.23 -0.09 0.09 -0.01 -0.02 0.28 -0.09 0.08 0.00 0.01 -0.00 0.04 -0.13 0.09 0.00 -0.00 -0.01 -0.01 0.02 -0.03 0.02 -0.02 0.02 -0.03 0.02 0.06 -0.00 0.02 -0.01 -0.24 -0.27 0.05 -0.01 0.01 0.00 0.01 -0.02 -0.02 -0.01 0.01 0.01 -0.03 -0.01 -0.01 0.00 0.01 0.01 -0.05 0.08 0.13 0.13 -0.18 -0.24 -0.02 0.01 0.00 0.32 -0.31 0.19 0.03 -0.00 -0.03 0.01 0.01 -0.00 -0.12 0.11 0.10 0.00 -0.25 -0.21 -0.02 -0.01 0.00 0.46 0.27 -0.15 0.17 0.10 -0.03 -0.01 0.08 0.05 -0.03 0.00 0.01 0.48 -0.15 0.12 -0.00 -0.01 0.00 -0.02 0.06 -0.04 -0.01 -0.01 0.00 0.30 0.29 -0.07 -0.01 0.01 -0.02 0.01 -0.02 -0.02 -0.00 -0.01 0.00 0.13 0.15 -0.02 -0.01 0.00 -0.01 -0.01 -0.06 -0.03 -0.01 0.01 0.01 -0.05 -0.03 -0.04 -0.01 -0.01 -0.00 0.03 -0.04 0.07 -0.03 0.18 0.12 0.01 -0.01 -0.00 -0.12 0.12 -0.07 -0.02 0.01 -0.00 -0.01 -0.01 0.01 0.03 0.02 0.08 -0.02 -0.07 -0.20 -0.01 -0.02 0.01 0.02 0.13 -0.09 0.36 0.21 -0.01 -0.01 0.24 0.10 0.04 0.09 0.01 -0.05 0.00 -0.01 -0.00 -0.02 0.00 -0.17 0.41 -0.28 0.00 -0.00 0.00 0.06 0.07 -0.03 0.01 0.04 0.01 -0.02 -0.00 0.02 0.01 0.01 0.01 -0.27 -0.35 -0.04 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.04 -0.00 0.01 -0.01 0.00 0.01 0.07 -0.08 0.02 0.11 -0.01 -0.13 -0.01 0.01 0.00 0.21 -0.20 0.12 -0.00 0.01 -0.02 0.00 0.01 -0.00 -0.10 -0.01 -0.11 0.01 0.01 0.28 -0.00 0.01 0.01 0.16 -0.02 0.04 -0.07 -0.06 -0.11 0.01 -0.33 -0.19 -0.01 -0.00 -0.00 -0.36 0.10 -0.09 -0.00 0.01 0.00 0.04 -0.08 0.06 -0.01 -0.02 -0.00 0.43 0.42 -0.13 -0.01 -0.00 -0.01 -0.01 -0.00 0.02 0.00 0.00 -0.00 -0.03 -0.04 0.00 0.01 0.01 0.01 -0.05 0.03 0.05 0.01 -0.01 -0.01 0.05 0.04 0.05 -0.02 -0.00 0.01 0.14 -0.21 -0.19 0.02 0.05 0.00 -0.00 -0.00 -0.00 0.02 -0.02 0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.04 0.13 0.22 0.01 0.05 0.28 -0.02 -0.01 0.00 0.57 0.29 -0.15 -0.06 -0.04 -0.00 0.01 -0.26 -0.14 -0.02 0.01 0.00 -0.20 0.06 -0.05 0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.22 -0.22 0.07 0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.00 -0.00 -0.00 0.02 0.03 -0.00 0.01 0.01 0.00 -0.07 0.01 0.04 0.01 -0.01 -0.00 0.03 0.03 0.03 0.01 -0.00 -0.01 -0.12 0.17 0.22 0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.05 -0.16 -0.26 -0.00 0.22 0.26 -0.00 -0.00 -0.00 0.01 -0.02 0.01 0.00 0.01 0.03 -0.01 0.02 -0.04 -0.41 0.33 0.08 0.05 0.07 -0.06 0.02 0.01 0.00 -0.18 -0.02 0.05 0.00 -0.00 -0.00 0.02 -0.00 0.01 -0.07 -0.10 -0.11 -0.01 0.01 0.02 0.03 -0.02 -0.04 -0.06 0.02 0.64 -0.00 -0.00 0.00 0.04 0.01 -0.01 -0.00 -0.01 0.00 0.01 0.07 0.05 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.01 -0.02 0.11 0.19 0.18 -0.14 -0.03 0.20 0.01 -0.01 0.00 -0.20 0.05 -0.02 0.01 0.16 -0.09 0.00 0.00 -0.01 -0.00 -0.03 0.02 -0.01 0.01 0.04 0.09 -0.21 0.46 -0.08 0.06 0.02 -0.24 -0.35 0.33 0.00 0.00 0.00 -0.02 -0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 0.01 0.12 0.02 0.02 -0.04 -0.39 -0.08 0.16 0.02 0.04 -0.00 -0.07 -0.37 -0.25 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.01 0.03 0.05 0.04 -0.03 -0.01 0.05 -0.01 0.01 -0.00 0.10 -0.03 0.01 0.00 -0.09 0.05 -0.00 0.00 -0.01 0.01 -0.06 0.03 -0.00 0.01 0.06 0.10 -0.18 0.48 0.06 -0.04 -0.01 0.19 0.26 -0.26 -0.02 -0.01 -0.00 0.21 0.02 -0.07 0.00 -0.00 -0.00 0.03 -0.01 0.03 0.08 0.11 0.13 -0.02 0.01 0.03 -0.01 0.00 0.01 0.01 -0.01 -0.09 0.02 0.01 -0.04 -0.39 -0.07 0.16 -0.01 -0.03 0.00 0.05 0.27 0.19 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.02 0.04 0.04 -0.03 -0.01 0.04 0.02 -0.02 0.01 -0.26 0.07 -0.02 0.00 0.23 -0.12 -0.00 0.00 -0.00 0.04 -0.03 0.02 0.01 0.02 0.04 -0.03 0.06 -0.15 0.04 -0.02 -0.01 -0.05 -0.06 0.06 -0.04 -0.02 -0.01 0.48 0.05 -0.16 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.19 0.26 0.30 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.04 -0.01 -0.00 0.01 0.12 0.02 -0.05 0.00 0.01 -0.00 -0.01 -0.07 -0.05 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.02 -0.00 0.00 -0.02 -0.04 0.19 0.35 0.33 -0.24 -0.05 0.36 -0.01 0.01 -0.00 0.09 -0.02 0.01 -0.00 -0.08 0.04 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.03 -0.05 0.15 -0.02 0.02 0.01 0.16 0.20 -0.20 0.01 0.01 0.00 -0.16 -0.02 0.06 -0.00 0.00 0.01 -0.09 0.04 -0.09 -0.06 -0.09 -0.10 0.05 -0.04 -0.10 0.00 -0.00 -0.00 -0.01 0.01 0.04 0.00 0.00 -0.01 -0.12 -0.02 0.05 -0.01 -0.02 0.00 0.06 0.21 0.15 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.06 0.12 0.11 -0.08 -0.02 0.12 -0.03 0.04 -0.02 0.54 -0.15 0.05 -0.01 -0.51 0.24 -0.00 0.00 -0.01 0.06 -0.09 0.06 0.01 0.04 0.11 -0.00 0.01 -0.02 -0.24 0.17 0.05 0.02 0.02 -0.02 -0.03 -0.01 -0.01 0.38 0.05 -0.14 0.00 0.00 0.02 -0.17 0.11 -0.22 0.15 0.20 0.24 0.07 -0.11 -0.19 0.02 -0.01 -0.02 -0.03 0.02 0.35 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.02 0.02 0.00 -0.00 0.00 -0.03 0.03 -0.03 0.03 0.03 -0.02 -0.00 0.01 0.03 -0.15 -0.29 -0.27 0.19 0.04 -0.28 -0.01 0.01 -0.01 0.12 -0.03 0.02 -0.00 -0.12 0.05 -0.00 0.00 -0.00 0.02 -0.03 0.02 0.01 0.02 0.04 0.00 -0.00 0.00 -0.09 0.07 0.02 0.02 0.03 -0.03 -0.01 -0.00 -0.00 0.12 0.01 -0.04 -0.01 0.00 -0.06 0.39 -0.28 0.53 0.04 0.06 0.07 -0.16 0.28 0.45 0.01 -0.01 -0.01 -0.01 0.01 0.14 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.03 0.02 -0.00 0.00 -0.01 0.02 -0.02 0.02 -0.04 0.00 0.04 -0.00 0.01 0.01 -0.06 -0.11 -0.10 0.07 0.01 -0.11 -0.01 0.01 -0.01 0.18 -0.05 0.00 -0.00 -0.17 0.08 -0.00 0.00 -0.01 0.06 -0.11 0.07 -0.01 0.04 0.14 -0.00 0.01 -0.03 0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 0.00 0.01 -0.00 0.00 -0.00 0.03 -0.03 0.04 -0.01 -0.02 -0.02 -0.01 0.02 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.00 -0.00 0.00 0.02 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 0.03 -0.34 0.36 -0.44 0.42 0.54 -0.15 -0.00 -0.00 -0.00 0.03 0.02 0.04 -0.03 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.05 0.36 -0.48 0.31 0.07 0.23 0.63 -0.01 0.01 -0.05 0.05 -0.04 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.00 -0.13 0.02 0.02 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.03 -0.07 -0.06 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.09 -0.00 -0.00 0.00 0.03 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.01 0.08 -0.08 0.09 -0.09 -0.12 0.03 0.00 0.00 -0.00 0.00 0.02 0.01 -0.01 -0.00 0.02 -0.00 0.00 -0.00 -0.01 0.01 0.02 0.00 0.02 0.02 0.00 0.00 0.01 0.01 -0.09 -0.14 -0.03 0.05 -0.01 -0.10 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.09 0.10 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.02 -0.03 -0.03 -0.38 0.52 0.52 -0.00 0.00 0.00 0.05 -0.05 0.02 -0.01 0.01 -0.00 0.11 -0.09 0.02 0.01 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.01 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.01 0.11 0.08 -0.00 -0.15 0.07 -0.14 -0.00 -0.00 0.00 0.05 0.02 -0.05 -0.01 -0.01 -0.00 -0.01 0.02 -0.01 -0.10 -0.28 0.13 0.22 0.00 -0.01 -0.00 -0.00 -0.02 -0.02 0.14 0.21 0.07 -0.11 0.02 0.48 0.04 -0.07 0.00 -0.00 0.01 -0.02 -0.36 -0.41 -0.00 -0.00 -0.00 0.01 0.03 0.04 0.01 -0.01 -0.02 -0.16 0.22 0.22 0.01 -0.00 -0.00 0.02 -0.02 0.01 0.01 -0.00 0.00 -0.10 0.08 -0.02 -0.03 -0.00 0.01 -0.03 0.02 -0.04 0.00 0.02 0.02 -0.02 -0.02 0.05 0.00 -0.00 0.00 0.04 0.03 -0.00 -0.07 0.03 -0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.00 0.00 0.04 0.08 -0.04 -0.45 0.00 0.02 -0.00 0.00 -0.01 -0.02 0.10 0.15 0.08 -0.13 0.03 0.47 0.04 -0.07 -0.02 0.02 -0.06 -0.00 -0.07 -0.08 0.00 0.00 0.00 -0.02 -0.05 -0.07 -0.01 0.01 0.01 0.09 -0.12 -0.12 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.03 0.02 -0.00 0.49 -0.39 0.08 -0.03 -0.00 0.01 -0.03 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 0.13 0.06 -0.13 -0.01 -0.01 -0.00 -0.02 0.01 -0.00 -0.07 -0.19 0.09 0.42 -0.01 -0.01 -0.00 -0.01 -0.03 -0.03 0.29 0.44 0.05 -0.09 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.02 0.40 0.45 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.07 0.09 0.09 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.15 -0.12 0.02 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 -0.03 -0.03 0.02 0.01 -0.05 0.01 -0.00 0.01 -0.05 -0.05 0.00 -0.13 0.06 -0.11 -0.01 -0.00 0.01 0.12 0.05 -0.12 -0.01 -0.02 -0.01 0.01 -0.02 0.01 0.12 0.32 -0.16 -0.24 -0.01 0.01 -0.01 0.02 0.00 -0.00 -0.06 -0.10 0.16 -0.26 0.07 0.53 0.04 -0.07 0.01 -0.01 0.06 0.01 0.26 0.30 -0.00 -0.01 -0.01 0.04 0.14 0.18 0.00 -0.00 -0.00 -0.02 0.03 0.03 0.02 -0.00 -0.02 0.00 -0.00 0.00 0.02 -0.02 0.00 -0.37 0.29 -0.06 -0.03 -0.00 0.01 -0.03 0.01 -0.03 -0.00 -0.02 -0.02 0.02 0.01 -0.04 -0.01 0.00 -0.00 0.03 0.03 -0.00 0.07 -0.03 0.06 0.01 0.00 -0.01 -0.14 -0.06 0.14 0.01 0.02 0.01 -0.02 -0.00 0.00 -0.01 0.01 -0.00 0.31 0.01 -0.02 -0.01 0.02 0.01 0.01 -0.10 -0.16 0.11 -0.17 0.05 -0.09 -0.01 0.01 0.01 0.00 0.01 -0.00 -0.07 -0.08 -0.01 -0.02 -0.02 0.07 0.25 0.34 -0.00 0.01 0.01 0.08 -0.11 -0.11 0.04 -0.01 -0.03 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.12 0.10 -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 0.02 -0.01 0.02 0.01 -0.00 0.01 -0.37 0.18 -0.33 -0.02 -0.01 0.03 0.41 0.19 -0.41 -0.05 -0.06 -0.02 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.06 0.00 -0.00 0.02 -0.02 0.01 0.01 -0.10 -0.13 -0.26 0.43 -0.11 0.26 0.02 -0.03 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.01 0.01 0.02 -0.06 -0.20 -0.27 -0.00 0.00 0.00 0.02 -0.03 -0.03 -0.04 0.01 0.03 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.07 0.05 -0.01 -0.02 -0.00 0.00 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 0.21 0.17 0.00 -0.27 0.13 -0.24 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.03 -0.03 0.01 0.14 0.41 -0.20 0.24 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.13 0.19 0.12 -0.20 0.05 -0.30 -0.02 0.04 -0.00 0.00 0.01 -0.01 -0.23 -0.26 -0.00 -0.01 -0.01 0.03 0.09 0.12 0.01 -0.01 -0.01 -0.10 0.13 0.13 0.02 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.00 -0.00 0.02 -0.01 0.02 0.00 0.01 0.02 -0.01 -0.00 0.02 0.00 0.01 -0.00 -0.12 -0.10 0.00 0.09 -0.04 0.07 0.01 0.00 -0.01 -0.09 -0.04 0.09 0.01 0.01 0.00 -0.04 -0.03 0.02 0.15 0.44 -0.22 0.53 -0.01 -0.02 0.01 -0.01 0.02 0.01 -0.14 -0.20 -0.13 0.22 -0.05 0.13 0.01 -0.02 -0.00 0.01 -0.02 0.00 0.03 0.04 -0.00 -0.01 -0.01 0.04 0.14 0.20 0.00 -0.01 -0.01 -0.07 0.10 0.10 0.01 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 0.08 -0.06 0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 0.01 -0.03 0.06 0.07 -0.01 0.45 -0.22 0.41 -0.02 -0.01 0.02 0.34 0.15 -0.33 -0.03 -0.03 -0.00 -0.00 -0.01 0.01 0.09 0.23 -0.11 -0.06 -0.00 0.01 0.02 -0.05 -0.02 -0.03 0.31 0.50 -0.26 0.42 -0.12 -0.01 -0.00 0.00 0.01 -0.01 0.04 -0.00 -0.03 -0.04 -0.00 -0.01 -0.01 0.03 0.09 0.14 -0.00 0.00 0.00 0.01 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 -0.28 0.22 -0.05 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 -0.04 0.00 0.04 -0.02 0.04 -0.01 -0.00 0.01 0.12 0.05 -0.12 -0.01 -0.01 -0.00 -0.01 0.02 -0.01 -0.11 -0.29 0.14 0.25 0.01 -0.02 0.01 -0.01 0.00 0.00 -0.01 -0.00 -0.14 0.23 -0.06 0.02 0.00 -0.00 -0.01 0.01 -0.01 0.00 0.01 0.01 -0.01 -0.03 -0.03 0.12 0.41 0.56 -0.00 0.00 0.00 0.03 -0.04 -0.04 0.06 -0.01 -0.05 -0.01 0.01 -0.00 -0.02 0.01 -0.00 0.26 -0.21 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 -0.01 0.01 0.19 0.16 -0.00 -0.11 0.05 -0.09 0.02 0.01 -0.02 -0.30 -0.14 0.30 0.03 0.04 0.01 0.00 -0.00 0.00 0.02 0.04 -0.02 -0.07 -0.00 0.01 -0.01 0.01 -0.02 -0.02 0.12 0.19 0.13 -0.22 0.05 -0.18 -0.02 0.02 0.00 -0.00 0.00 -0.00 -0.02 -0.02 0.00 0.00 0.00 -0.02 -0.05 -0.08 -0.00 0.00 0.00 0.04 -0.06 -0.06 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.05 0.04 -0.01 0.01 0.00 -0.00 0.02 -0.01 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.03 -0.00 0.68 0.57 -0.03 0.07 -0.06 0.08 -0.00 -0.00 0.00 0.05 0.02 -0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.05 0.02 0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.06 -0.00 -0.00 -0.00 -0.05 0.01 0.04 -0.04 -0.05 -0.06 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.84 -0.05 -0.52 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 0.00 0.00 0.00 0.00 -0.02 -0.03 -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 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 0.04 -0.03 0.02 -0.03 -0.06 -0.00 0.00 0.00 0.66 -0.53 0.53 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.06 0.01 -0.03 0.00 -0.00 0.00 0.01 0.03 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 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.02 -0.04 0.36 -0.28 0.66 0.01 0.01 -0.03 -0.24 -0.25 0.47 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.02 -0.12 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 -0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.04 -0.05 -0.02 0.05 0.01 -0.07 0.52 0.73 0.41 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 -0.01 0.02 -0.00 0.00 -0.00 0.01 0.06 0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.03 -0.26 0.21 -0.48 0.02 0.02 -0.04 -0.33 -0.35 0.64 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 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 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.13 -0.14 0.97 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.06 -0.00 -0.03 -0.00 0.00 -0.00 -0.01 0.01 -0.06 0.06 -0.05 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.02 0.01 -0.02 0.06 0.08 0.05 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -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 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 162.09508 2137.83823 3360.94222 3986.79256 0.99996 -0.00473 0.0073 0.00479 0.99995 -0.00873 -0.00725 0.00877 0.99994 asymmetric 1 0.04051 0.02577 0.02173 0.84419 0.53697 0.45268 578124.4 38.07 50.42 54.17 65.07 74.68 90.12 98.31 118.34 126.61 205.53 216.10 259.41 278.19 288.02 292.78 307.28 315.96 326.37 329.30 335.93 341.14 351.98 356.23 360.50 371.82 379.36 420.13 530.26 563.65 594.75 621.05 625.57 640.32 776.41 786.19 813.81 898.62 939.27 991.41 1017.70 1034.82 1056.82 1095.50 1127.79 1138.24 1147.02 1229.39 1341.71 2295.23 2301.40 2316.27 2318.06 2328.28 2340.17 2344.54 2383.59 2394.15 4814.05 4837.49 4885.38 4921.06 4927.18 4955.75 4982.83 4994.90 5017.10 5041.66 5058.94 5118.68 5505.69 5507.84 5509.56 5510.26 5511.76 5520.81 0.220196 0.243524 0.244468 0.167640 -688.104493 -688.081165 -688.080221 -688.157050 152.814 77.557 161.700 0.000 0.000 0.000 0.889 2.981 41.158 0.889 2.981 31.727 151.036 71.595 88.815 1 0.593 1.985 6.079 2 0.594 1.982 5.521 3 0.594 1.982 5.379 4 0.595 1.979 5.016 5 0.596 1.977 4.743 6 0.597 1.972 4.372 7 0.598 1.969 4.201 8 0.600 1.961 3.836 9 0.601 1.958 3.704 10 0.616 1.910 2.765 11 0.618 1.902 2.670 12 0.629 1.866 2.325 13 0.635 1.849 2.195 14 0.638 1.840 2.131 15 0.639 1.835 2.101 16 0.644 1.820 2.013 17 0.647 1.811 1.962 18 0.650 1.800 1.904 19 0.652 1.797 1.888 20 0.654 1.790 1.852 21 0.656 1.784 1.825 22 0.660 1.772 1.769 23 0.661 1.767 1.748 24 0.663 1.762 1.727 25 0.667 1.749 1.672 26 0.670 1.739 1.637 27 0.687 1.689 1.462 28 0.741 1.537 1.086 29 0.759 1.488 0.993 30 0.777 1.441 0.915 31 0.793 1.401 0.853 32 0.795 1.394 0.843 33 0.804 1.372 0.811 34 0.895 1.162 0.566 35 0.902 1.147 0.552 36 0.921 1.106 0.513 0.778414e-77 -77.108790 -177.549549 0.149357e+25 24.174227 55.663214 0.500872e-91 -91.300274 -210.226649 1 0.782658e+01 0.893572 2.057526 2 0.590635e+01 0.771319 1.776028 3 0.549603e+01 0.740049 1.704025 4 0.457259e+01 0.660163 1.520081 5 0.398178e+01 0.600077 1.381729 6 0.329585e+01 0.517967 1.192663 7 0.301921e+01 0.479893 1.104995 8 0.250292e+01 0.398447 0.917458 9 0.233719e+01 0.368695 0.848951 10 0.142229e+01 0.152988 0.352269 11 0.134993e+01 0.130312 0.300054 12 0.111389e+01 0.046843 0.107860 13 0.103383e+01 0.014447 0.033266 14 0.995999e+00 -0.001741 -0.004009 15 0.978540e+00 -0.009421 -0.021694 16 0.928628e+00 -0.032158 -0.074047 17 0.900894e+00 -0.045326 -0.104368 18 0.869461e+00 -0.060750 -0.139882 19 0.860984e+00 -0.065005 -0.149680 20 0.842268e+00 -0.074550 -0.171657 21 0.828074e+00 -0.081931 -0.188653 22 0.799806e+00 -0.097015 -0.223386 23 0.789168e+00 -0.102831 -0.236777 24 0.778739e+00 -0.108608 -0.250080 25 0.752171e+00 -0.123684 -0.284792 26 0.735311e+00 -0.133529 -0.307461 27 0.654185e+00 -0.184299 -0.424364 28 0.494474e+00 -0.305856 -0.704260 29 0.457694e+00 -0.339425 -0.781555 30 0.426910e+00 -0.369664 -0.851182 31 0.403134e+00 -0.394550 -0.908486 32 0.399233e+00 -0.398773 -0.918210 33 0.386871e+00 -0.412434 -0.949663 34 0.293699e+00 -0.532098 -1.225200 35 0.288178e+00 -0.540339 -1.244177 36 0.273272e+00 -0.563406 -1.297289 0.961043e+10 9.982743 22.986115 1 0.834254e+01 0.921298 2.121368 2 0.642747e+01 0.808040 1.860582 3 0.601872e+01 0.779504 1.794875 4 0.509985e+01 0.707557 1.629211 5 0.451305e+01 0.654470 1.506974 6 0.383356e+01 0.583602 1.343793 7 0.356033e+01 0.551491 1.269854 8 0.305237e+01 0.484638 1.115919 9 0.289008e+01 0.460910 1.061284 10 0.200762e+01 0.302681 0.696949 11 0.193955e+01 0.287702 0.662458 12 0.172097e+01 0.235772 0.542885 13 0.164839e+01 0.217060 0.499798 14 0.161446e+01 0.208027 0.478999 15 0.159888e+01 0.203816 0.469304 16 0.155468e+01 0.191641 0.441270 17 0.153034e+01 0.184789 0.425493 18 0.150298e+01 0.176952 0.407447 19 0.149564e+01 0.174826 0.402552 20 0.147950e+01 0.170114 0.391703 21 0.146732e+01 0.166525 0.383437 22 0.144323e+01 0.159337 0.366886 23 0.143423e+01 0.156619 0.360628 24 0.142544e+01 0.153948 0.354479 25 0.140319e+01 0.147118 0.338752 26 0.138920e+01 0.142766 0.328731 27 0.132338e+01 0.121685 0.280191 28 0.120321e+01 0.080342 0.184993 29 0.117785e+01 0.071091 0.163693 30 0.115746e+01 0.063506 0.146227 31 0.114228e+01 0.057771 0.133022 32 0.113983e+01 0.056841 0.130882 33 0.113219e+01 0.053921 0.124157 34 0.107988e+01 0.033375 0.076849 35 0.107710e+01 0.032257 0.074274 36 0.106980e+01 0.029304 0.067476 0.100000e+01 0.000000 0.000000 0.811164e+08 7.909109 18.211396 0.191591e+07 6.282375 14.465704 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3595 0.1582 3.8184 3.8386 -56.7528 -73.5674 -53.2669 -5.1897 11.2431 -4.3555 4.4429 -12.3717 7.9288 -5.1897 11.2431 -4.3555 -3.6590 31.0134 45.5894 9.8756 0.0230 26.4579 -23.8256 -20.3812 -13.8617 17.4365 -1612.7506 -1061.2822 -461.0926 88.7124 82.9617 -99.9425 -45.3550 86.9517 -12.2182 -482.0078 -254.0579 -236.2101 4.8874 1.1336 -26.1433 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3246892 5.122E-9 8.868E-6 0.2201959 0.2435241 -688.0811651 -688.0802209 -688.1570496 -5.3250735,-4.4569069,9.7819805,1.5567048,3.9357758,-8.3970658 C01 [X(H18O9)] -0.8490493 -0.9179284 0.8469022 -1.2355007 -0.0023036 -0.1112501 -0.014277 -1.0787182 -0.2006553 -0.0716162 -0.1941755 -1.1375233 0.7996372 0.0603991 -0.2836466 0.0469749 0.3920227 0.0274361 -0.2520973 0.0114849 0.5380626 0.6735156 -0.2278523 0.2168485 -0.2087398 0.5542976 -0.1309515 0.1699683 -0.1174939 0.4926649 0.563674 0.098666 0.2512252 0.0775787 0.4297648 0.2119055 0.2569551 0.2389923 0.8149852 0.3163651 -0.0645628 0.0506964 -0.0248704 0.3949421 0.0342277 0.0031436 0.0226484 0.3977306 0.8424598 0.0491187 -0.2766836 0.0756552 0.3427793 -0.0744737 -0.2750233 -0.0539967 0.6145314 -1.058905 0.1757315 0.075367 0.1726034 -0.8737579 0.1726822 0.0795734 0.1859464 -0.8765348 0.7260421 -0.0499713 -0.3013621 -0.0289057 0.4071091 -0.0299767 -0.2629793 -0.0123618 0.5725482 -1.1501898 0.0367476 0.012135 0.0248822 -1.06748 -0.1789931 0.0422681 -0.1715237 -0.6978981 1.0641994 -0.0461657 -0.0758895 -0.062544 0.396714 0.059614 -0.0599414 0.0574935 0.3738763 0.3801364 -0.0385891 -0.0058249 -0.0539292 0.3827197 -0.0465792 -0.0534647 -0.0688233 0.3362162 0.3844552 -0.0244503 0.0225661 0.0135252 0.3833882 0.0735699 -0.0247075 0.0755143 0.3189857 -1.0151522 0.0694315 -0.0951226 0.0437663 -0.980435 -0.0625425 -0.0733399 -0.0569875 -0.99818 0.6613932 -0.1979443 0.289712 -0.2122557 0.4623436 -0.1415418 0.2970489 -0.1265015 0.6294685 -1.1091062 -0.0018191 -0.0123597 -0.0188957 -0.7018105 -0.1859491 0.0179176 -0.1597247 -1.0839928 0.4015177 -0.0559426 0.0090393 -0.0276879 0.3103545 0.079353 -0.0188947 0.0305052 0.374564 -1.1126936 -0.108023 -0.0060049 -0.0866259 -0.6619648 -0.0296495 -0.0113475 -0.0024188 -1.1189916 0.4089283 0.0260504 0.0308666 -0.0220339 0.2803481 -0.0125833 0.0194715 -0.0494046 0.3961111 -1.1924305 -0.0208224 -0.0230098 -0.0098226 -0.916223 -0.0257803 -0.0280772 -0.0358703 -1.1507075 0.4247774 0.0849375 0.0259908 0.0784455 0.6656547 0.2175994 0.020129 0.2616993 0.5631567 0.4513201 -0.0439901 0.115047 -0.0435183 0.4516702 -0.1892368 0.1400203 -0.2395548 0.8320666 -0.8128433 -0.0625945 -0.2304275 -0.0303864 -1.0727695 0.0426018 -0.2204616 0.0667595 -0.9357984 0.5080096 0.2136408 0.1169542 0.2174114 0.8117874 0.1239021 0.1163866 0.1389742 0.4072635 0.3598621 0.0025215 0.0949695 -0.0263147 0.395205 0.0140826 0.0657533 -0.0295118 0.337242 -1.1991874 -0.0656179 -0.0297269 -0.0889715 -1.1581485 -0.1113121 -0.0212944 -0.0963056 -1.1997942 0.3740905 0.0313951 -0.0620654 0.0093054 0.9943663 0.110598 -0.0704215 0.117923 0.3930898 0.5456249 0.1620093 0.2019562 0.1996308 0.4558402 0.2526525 0.2150309 0.2067135 0.8068574 100.3102602|0.4791607|96.1600622|2.0526028|1.2230195|98.8100295 -0.000012506 -0.000002055 -0.000004577 -0.000004307 -0.000002877 0.000007561 -0.000004804 0.000003232 -0.000004944 0.000001504 -0.000003056 0.000000521 0.000007417 0.000004008 0.000004978 0.000001292 -0.000011729 0.000003440 0.000007175 0.000012917 -0.000009590 -0.000002918 0.000001149 0.000003640 0.000009289 -0.000011298 -0.000006654 0.000000922 0.000009442 0.000008239 0.000007275 0.000002696 -0.000011584 -0.000011960 -0.000005813 0.000004240 0.000014860 -0.000007173 -0.000005668 0.000002184 0.000007314 -0.000002026 -0.000014003 -0.000001963 0.000004655 -0.000008078 -0.000004079 -0.000000594 -0.000019594 -0.000001159 0.000011660 0.000004903 -0.000010888 0.000007740 -0.000022965 -0.000012516 -0.000009637 0.000005529 0.000012791 0.000007030 0.000011832 0.000011227 -0.000006385 -0.000006412 0.000001400 -0.000015585 0.000017530 0.000005680 0.000005282 0.000005623 0.000004926 -0.000009048 -0.000009375 0.000001504 -0.000013946 0.000001132 -0.000002364 0.000012983 0.000018453 -0.000001315 0.000018271 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7245,.0444,-1.2501;-.0432,-.1059,-.6558;1.4293,-.5275,-.8772;-.0484,-.7303,-2.6712;.1782,-1.9427,2.6448;-2.1402,-1.2663,-2.4015;2.5219,-1.6047,.1284;1.8723,-1.5931,.8629;-1.6172,2.4202,.8473;-.6522,2.4989,.659;3.261,-1.0696,.4435;-2.0526,2.9067,.1366;.4903,-1.3082,1.9885;-.2951,-1.0404,1.4609;-.6113,-1.1956,-3.3305;-.6863,-.5875,-4.0761;-2.9116,-1.2211,-1.7918;-3.2193,-2.1311,-1.7003;1.0972,2.3755,.3405;1.0618,1.6424,-.306;1.4071,1.9447,1.1664;1.8744,1.0009,2.6494;1.3575,.178,2.5134;1.4822,1.42,3.4251;-1.5183,-.3177,.4156;-1.7006,.6389,.5418;-2.0993,-.639,-.3093; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7245,.0444,-1.2501;-.0432,-.1059,-.6558;1.4293,-.5275,-.8772;-.0484,-.7303,-2.6712;.1782,-1.9427,2.6448;-2.1402,-1.2663,-2.4015;2.5219,-1.6047,.1284;1.8723,-1.5931,.8629;-1.6172,2.4202,.8473;-.6522,2.4989,.659;3.261,-1.0696,.4435;-2.0526,2.9067,.1366;.4903,-1.3082,1.9885;-.2951,-1.0404,1.4609;-.6113,-1.1956,-3.3305;-.6863,-.5875,-4.0761;-2.9116,-1.2211,-1.7918;-3.2193,-2.1311,-1.7003;1.0972,2.3755,.3405;1.0618,1.6424,-.306;1.4071,1.9447,1.1664;1.8744,1.0009,2.6494;1.3575,.178,2.5134;1.4822,1.42,3.4251;-1.5183,-.3177,.4156;-1.7006,.6389,.5418;-2.0993,-.639,-.3093; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-solo CONF241 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 590.7834872716 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0246755024 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982434 0.000000 0.981259 1.547642 0.000000 1.793639 2.109957 2.333060 0.000000 4.406494 3.783723 3.996638 5.457189 0.000000 3.354146 2.965082 3.951086 2.176135 5.594466 0.000000 2.801876 3.072645 1.834521 3.899860 3.455354 5.315132 0.000000 2.909204 2.861334 2.088006 4.113787 2.483475 5.183029 0.980566 0.000000 3.940422 3.334327 4.576493 4.976598 5.048705 4.941495 5.817977 5.318221 0.000000 3.400675 2.980675 3.981460 4.677896 4.935651 5.075178 5.215001 4.812399 0.986296 0.000000 3.246991 3.613134 2.322305 4.557229 3.887401 6.107841 0.965297 1.542164 6.011553 5.300395 0.000000 4.222304 3.706920 4.994537 5.012814 5.897847 4.885032 6.424875 6.015040 0.965083 1.549265 6.643765 0.000000 3.517432 2.953283 3.115032 4.726129 0.964827 5.117952 2.770374 1.805003 4.432216 4.191226 3.181270 5.259380 0.000000 3.092901 2.327480 2.950241 4.151076 1.561941 4.286509 3.166945 2.315356 3.755046 3.646540 3.698903 4.519144 0.983279 0.000000 2.765924 2.943598 3.260260 0.983913 6.073392 1.790439 4.684940 4.889900 5.616081 5.437629 5.408650 5.561257 5.433032 4.804407 0.000000 3.221192 3.513462 3.835653 1.549542 6.910464 2.319239 5.385646 5.652545 5.844054 5.652317 6.019955 5.641220 6.219534 5.569298 0.965038 0.000000 3.887910 3.280502 4.490100 3.035107 5.454387 0.984308 5.775547 5.483724 4.679610 4.994892 6.566555 4.636278 5.086293 4.178344 2.767640 3.251410 0.000000 4.526527 3.909025 4.985920 3.599944 5.518921 1.550554 6.048410 5.725777 5.456316 5.795965 6.907760 5.487737 5.295815 4.442317 3.214778 3.800482 0.965017 0.000000 2.846571 2.906970 3.165539 4.475373 4.980134 5.591268 4.232850 4.077200 2.761686 1.782496 4.069607 3.200766 4.080893 3.855212 5.398946 5.609534 5.792438 6.565610 0.000000 1.886418 2.097599 2.273689 3.529356 4.726668 4.806722 3.586670 3.534340 3.018691 2.145477 3.571146 3.390293 3.781155 3.487268 4.472285 4.716128 5.118088 5.874679 0.978134 0.000000 3.149083 3.103042 3.207624 4.899163 4.336844 5.968636 3.862461 3.581145 3.078094 2.192182 3.611890 3.735740 3.478162 3.448989 5.844538 6.186995 6.117555 6.799631 0.981744 1.542337 0.000000 4.176458 3.978180 3.869234 5.916297 3.397358 6.838764 3.682886 3.149647 4.177687 3.548131 3.328033 5.036598 2.772046 3.207186 6.838320 7.369678 6.896819 7.394263 2.797235 3.131484 1.818856 0.000000 3.818711 3.476522 3.464032 5.448101 2.430067 6.202947 3.197201 2.475071 4.080734 3.586710 3.076468 4.972336 1.798918 2.307203 6.317820 6.941546 6.222273 6.635853 3.101419 3.190843 2.222256 0.981287 0.000000 4.931937 4.616143 4.722915 6.643174 3.690141 7.368031 4.593275 3.974414 4.153543 3.656659 4.272328 5.051691 3.238933 3.615307 7.540778 8.062329 7.314114 7.809271 3.252132 3.761372 2.320087 0.965031 1.545770 0.000000 2.817080 1.835402 3.225574 3.443727 3.238540 3.036922 4.249994 3.650109 2.773460 2.956751 4.838194 3.280262 2.736701 1.763900 3.953130 4.576113 2.762194 3.264818 3.755011 3.319643 3.773682 4.270696 3.593989 4.591277 0.000000 3.073335 2.176198 3.629157 3.863637 3.823265 3.533555 4.799416 4.225027 1.809221 2.138302 5.248461 2.330470 3.268661 2.374969 4.421204 4.884465 3.220450 3.873809 3.299127 3.058926 3.428353 4.165769 3.667675 4.365099 0.981940 0.000000 3.053845 2.152160 3.575813 3.129381 3.951381 2.184638 4.741299 4.249506 3.305837 3.588553 5.430005 3.573923 3.526138 2.559311 3.413507 4.023465 1.787820 2.327197 4.441525 3.898401 4.598750 5.218536 4.537017 5.568877 0.982984 1.586264 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5199,-.7074,-1.1615;-.5609,-.1923,-.3259;-.0156,-1.5136,-.9193;-2.2821,-1.0393,-1.2046;1.4706,-1.0183,2.7575;-3.4515,.0062,.3037;1.0279,-2.817,-.1594;1.212,-2.2349,.6079;.4713,2.9742,-.1666;.909,2.3572,-.7993;1.8604,-2.8549,-.6465;-.1601,3.474,-.6986;1.357,-.894,1.8075;.593,-.2856,1.6933;-3.2507,-1.1351,-1.0611;-3.6625,-.792,-1.8636;-3.4207,.6685,1.0313;-3.8181,.2301,1.7936;1.6351,1.0501,-1.7698;.8941,.4145,-1.7097;2.2989,.6963,-1.1389;3.3853,-.0035,.141;2.7239,-.2856,.8088;3.8781,.7123,.5607;-.6683,.8393,1.1883;-.3736,1.6779,.7709;-1.651,.8469,1.2115; 0.8441898 0.5369748 0.4526800 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.73D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.324689230002 -688.324689230 1 6.859554722520e+02 -2.808739280568e+03 8.436898764400e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT77.500S Sat Oct 1 19:00:33 2022 -19.13276 -19.12430 -19.12387 -19.12369 -19.12349 -19.12198 -19.11972 -19.11821 -19.11309 -1.02940 -1.02081 -1.01541 -1.01379 -1.01166 -1.00557 -1.00314 -0.99677 -0.98939 -0.54789 -0.53876 -0.53691 -0.53277 -0.53036 -0.52774 -0.52569 -0.52382 -0.51715 -0.43654 -0.42320 -0.41819 -0.41194 -0.40165 -0.39515 -0.39058 -0.38627 -0.37048 -0.33191 -0.32648 -0.32447 -0.32384 -0.32317 -0.32177 -0.31954 -0.31868 -0.31340 0.00453 0.03372 0.04547 0.05563 0.06640 0.07522 0.09237 0.10121 0.10422 0.11685 0.12286 0.13463 0.13773 0.14152 0.14428 0.15598 0.16100 0.16726 0.16929 0.17211 0.17626 0.18251 0.18808 0.20589 0.21136 0.21546 0.22259 0.22489 0.22923 0.23093 0.23966 0.24776 0.25474 0.26093 0.26594 0.27251 0.27452 0.27770 0.28139 0.28495 0.28628 0.29178 0.29610 0.31173 0.33751 0.36631 0.36808 0.37328 0.40102 0.41721 0.43079 0.45908 0.48371 0.49775 0.50643 0.51354 0.51769 0.52919 0.53761 0.54694 0.56768 0.58061 0.58299 0.59055 0.59839 0.62319 0.63037 0.63773 0.64602 0.65312 0.67098 0.72457 0.91936 0.92691 0.93517 0.94916 0.97184 0.98047 0.99141 0.99951 1.00032 1.01600 1.02573 1.04024 1.04235 1.05451 1.05560 1.06164 1.07292 1.07810 1.08147 1.09108 1.09752 1.10410 1.11521 1.12673 1.13184 1.16823 1.16953 1.22192 1.23695 1.26551 1.27025 1.27183 1.28248 1.29085 1.30370 1.31611 1.31749 1.33811 1.34232 1.35801 1.36474 1.38040 1.39287 1.40264 1.41078 1.42370 1.44200 1.44976 1.46817 1.47091 1.48907 1.52530 1.54706 1.56079 1.57373 1.58546 1.60648 1.61786 1.62528 1.63914 1.66072 1.67476 1.68639 1.69451 1.72246 1.75362 1.76634 1.77721 1.78591 1.80306 1.81789 1.84445 2.01824 2.03099 2.03469 2.03637 2.04023 2.05200 2.22017 2.23911 2.25363 2.27701 2.29601 2.32983 2.34105 2.36897 2.38866 2.41354 2.46195 2.49670 2.55987 2.57608 2.58479 2.59259 2.59352 2.61643 2.68846 2.69823 2.70975 2.72389 2.74266 2.74817 2.76263 2.77993 2.78553 2.80888 2.82341 2.87422 3.07404 3.07562 3.08048 3.08880 3.09124 3.10146 3.10514 3.12039 3.12458 3.13236 3.13567 3.13763 3.14513 3.15750 3.17405 3.18098 3.20490 3.20780 3.29379 3.29767 3.30778 3.31157 3.32358 3.33483 3.33641 3.35556 3.39012 3.67796 3.69753 3.70486 3.71205 3.72265 3.72980 3.74100 3.77551 3.80805 3.89255 3.89782 3.90969 3.91668 3.91810 3.92615 3.94276 3.94893 3.98840 4.99650 4.99680 5.00755 5.01666 5.01885 5.02342 5.03888 5.07769 5.17938 5.34326 5.36743 5.37515 5.39385 5.42080 5.44510 5.46700 5.47889 5.51994 5.63935 5.64525 5.65911 5.67056 5.67689 5.69236 5.72568 5.74887 5.77987 49.86809 49.88321 49.88420 49.89339 49.89864 49.92770 49.93674 49.94333 49.98117 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.824938 0.401551 0.425655 0.418566 0.351803 0.425089 -0.708680 0.397301 -0.740846 0.417918 0.310165 0.313704 -0.739405 0.401045 -0.742722 0.320540 -0.744992 0.320148 -0.796932 0.378133 0.413064 -0.725237 0.401907 0.316204 -0.860705 0.424911 0.446752 -0.00000 -0.3595 0.1583 3.8184 3.8386 -56.7528 -73.5674 -53.2669 -5.1897 11.2431 -4.3555 4.4429 -12.3717 7.9288 -5.1897 11.2431 -4.3555 -3.6592 31.0134 45.5893 9.8756 0.0230 26.4579 -23.8257 -20.3812 -13.8617 17.4365 -1612.7499 -1061.2821 -461.0927 88.7124 82.9617 -99.9424 -45.3549 86.9517 -12.2181 -482.0076 -254.0576 -236.2100 4.8875 1.1337 -26.1432 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF241 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3246892 RMSD=7.791e-09 Dipole=-0.849048,-0.917926,0.8469021 Quadrupole=-5.3250784,-4.4569025,9.7819809,1.5567069,3.9357763,-8.3970741 PG=C01 [X(H18O9)] 0 0.7245002981 0.044402066 -1.2500771282 0 -0.0432012999 -0.1058892415 -0.6557513425 0 1.4293478723 -0.5274791643 -0.877235592 0 -0.0484112957 -0.730329118 -2.6711829395 0 0.1781558369 -1.9427045194 2.6448051771 0 -2.1402130141 -1.2662604171 -2.4015442946 0 2.5218976145 -1.6047085824 0.1284379942 0 1.8723211742 -1.59307518 0.862893427 0 -1.6172101018 2.420203326 0.8472748902 0 -0.6522499485 2.4988873973 0.6590202654 0 3.2609802927 -1.0696353168 0.4434809203 0 -2.0525733271 2.9067395566 0.1365518763 0 0.490302991 -1.3081536758 1.9884519519 0 -0.2951145723 -1.0404115619 1.4609372648 0 -0.6112762569 -1.1956375839 -3.3305424699 0 -0.6862532035 -0.5875327771 -4.0761192335 0 -2.9115701831 -1.2210663388 -1.7917669091 0 -3.2193453847 -2.1311032508 -1.7003043409 0 1.0972095108 2.3755331126 0.3404831577 0 1.0618483973 1.6423946318 -0.3060486797 0 1.4071475866 1.9447327927 1.1664197175 0 1.8743700622 1.0009119858 2.6493704509 0 1.3574537024 0.177962172 2.5134434691 0 1.4821621045 1.4199995387 3.4251434707 0 -1.5183399378 -0.3176736188 0.4156086045 0 -1.7006259143 0.6389153901 0.5417667651 0 -2.0993161797 -0.6389552691 -0.3093060758 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7245,.0444,-1.2501;-.0432,-.1059,-.6558;1.4293,-.5275,-.8772;-.0484,-.7303,-2.6712;.1782,-1.9427,2.6448;-2.1402,-1.2663,-2.4015;2.5219,-1.6047,.1284;1.8723,-1.5931,.8629;-1.6172,2.4202,.8473;-.6522,2.4989,.659;3.261,-1.0696,.4435;-2.0526,2.9067,.1366;.4903,-1.3082,1.9885;-.2951,-1.0404,1.4609;-.6113,-1.1956,-3.3305;-.6863,-.5875,-4.0761;-2.9116,-1.2211,-1.7918;-3.2193,-2.1311,-1.7003;1.0972,2.3755,.3405;1.0618,1.6424,-.306;1.4071,1.9447,1.1664;1.8744,1.0009,2.6494;1.3575,.178,2.5134;1.4822,1.42,3.4251;-1.5183,-.3177,.4156;-1.7006,.6389,.5418;-2.0993,-.639,-.3093; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-solo CONF241 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 590.7834872716 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0246755024 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982434 0.000000 0.981259 1.547642 0.000000 1.793639 2.109957 2.333060 0.000000 4.406494 3.783723 3.996638 5.457189 0.000000 3.354146 2.965082 3.951086 2.176135 5.594466 0.000000 2.801876 3.072645 1.834521 3.899860 3.455354 5.315132 0.000000 2.909204 2.861334 2.088006 4.113787 2.483475 5.183029 0.980566 0.000000 3.940422 3.334327 4.576493 4.976598 5.048705 4.941495 5.817977 5.318221 0.000000 3.400675 2.980675 3.981460 4.677896 4.935651 5.075178 5.215001 4.812399 0.986296 0.000000 3.246991 3.613134 2.322305 4.557229 3.887401 6.107841 0.965297 1.542164 6.011553 5.300395 0.000000 4.222304 3.706920 4.994537 5.012814 5.897847 4.885032 6.424875 6.015040 0.965083 1.549265 6.643765 0.000000 3.517432 2.953283 3.115032 4.726129 0.964827 5.117952 2.770374 1.805003 4.432216 4.191226 3.181270 5.259380 0.000000 3.092901 2.327480 2.950241 4.151076 1.561941 4.286509 3.166945 2.315356 3.755046 3.646540 3.698903 4.519144 0.983279 0.000000 2.765924 2.943598 3.260260 0.983913 6.073392 1.790439 4.684940 4.889900 5.616081 5.437629 5.408650 5.561257 5.433032 4.804407 0.000000 3.221192 3.513462 3.835653 1.549542 6.910464 2.319239 5.385646 5.652545 5.844054 5.652317 6.019955 5.641220 6.219534 5.569298 0.965038 0.000000 3.887910 3.280502 4.490100 3.035107 5.454387 0.984308 5.775547 5.483724 4.679610 4.994892 6.566555 4.636278 5.086293 4.178344 2.767640 3.251410 0.000000 4.526527 3.909025 4.985920 3.599944 5.518921 1.550554 6.048410 5.725777 5.456316 5.795965 6.907760 5.487737 5.295815 4.442317 3.214778 3.800482 0.965017 0.000000 2.846571 2.906970 3.165539 4.475373 4.980134 5.591268 4.232850 4.077200 2.761686 1.782496 4.069607 3.200766 4.080893 3.855212 5.398946 5.609534 5.792438 6.565610 0.000000 1.886418 2.097599 2.273689 3.529356 4.726668 4.806722 3.586670 3.534340 3.018691 2.145477 3.571146 3.390293 3.781155 3.487268 4.472285 4.716128 5.118088 5.874679 0.978134 0.000000 3.149083 3.103042 3.207624 4.899163 4.336844 5.968636 3.862461 3.581145 3.078094 2.192182 3.611890 3.735740 3.478162 3.448989 5.844538 6.186995 6.117555 6.799631 0.981744 1.542337 0.000000 4.176458 3.978180 3.869234 5.916297 3.397358 6.838764 3.682886 3.149647 4.177687 3.548131 3.328033 5.036598 2.772046 3.207186 6.838320 7.369678 6.896819 7.394263 2.797235 3.131484 1.818856 0.000000 3.818711 3.476522 3.464032 5.448101 2.430067 6.202947 3.197201 2.475071 4.080734 3.586710 3.076468 4.972336 1.798918 2.307203 6.317820 6.941546 6.222273 6.635853 3.101419 3.190843 2.222256 0.981287 0.000000 4.931937 4.616143 4.722915 6.643174 3.690141 7.368031 4.593275 3.974414 4.153543 3.656659 4.272328 5.051691 3.238933 3.615307 7.540778 8.062329 7.314114 7.809271 3.252132 3.761372 2.320087 0.965031 1.545770 0.000000 2.817080 1.835402 3.225574 3.443727 3.238540 3.036922 4.249994 3.650109 2.773460 2.956751 4.838194 3.280262 2.736701 1.763900 3.953130 4.576113 2.762194 3.264818 3.755011 3.319643 3.773682 4.270696 3.593989 4.591277 0.000000 3.073335 2.176198 3.629157 3.863637 3.823265 3.533555 4.799416 4.225027 1.809221 2.138302 5.248461 2.330470 3.268661 2.374969 4.421204 4.884465 3.220450 3.873809 3.299127 3.058926 3.428353 4.165769 3.667675 4.365099 0.981940 0.000000 3.053845 2.152160 3.575813 3.129381 3.951381 2.184638 4.741299 4.249506 3.305837 3.588553 5.430005 3.573923 3.526138 2.559311 3.413507 4.023465 1.787820 2.327197 4.441525 3.898401 4.598750 5.218536 4.537017 5.568877 0.982984 1.586264 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5199,-.7074,-1.1615;-.5609,-.1923,-.3259;-.0156,-1.5136,-.9193;-2.2821,-1.0393,-1.2046;1.4706,-1.0183,2.7575;-3.4515,.0062,.3037;1.0279,-2.817,-.1594;1.212,-2.2349,.6079;.4713,2.9742,-.1666;.909,2.3572,-.7993;1.8604,-2.8549,-.6465;-.1601,3.474,-.6986;1.357,-.894,1.8075;.593,-.2856,1.6933;-3.2507,-1.1351,-1.0611;-3.6625,-.792,-1.8636;-3.4207,.6685,1.0313;-3.8181,.2301,1.7936;1.6351,1.0501,-1.7698;.8941,.4145,-1.7097;2.2989,.6963,-1.1389;3.3853,-.0035,.141;2.7239,-.2856,.8088;3.8781,.7123,.5607;-.6683,.8393,1.1883;-.3736,1.6779,.7709;-1.651,.8469,1.2115; 0.8441898 0.5369748 0.4526800 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.73D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.324689230002 -688.324689230 1 6.859554722520e+02 -2.808739280568e+03 8.436898764400e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8003 158.95 0.0218 0.000 45 46 0.68379 -688.038034137 2 Singlet-A 7.9031 156.88 0.0522 0.000 44 46 0.67964 3 Singlet-A 7.9341 156.27 0.0604 0.000 41 46 0.10428 43 46 0.67307 4 Singlet-A 8.0104 154.78 0.0366 0.000 39 46 0.15624 41 46 0.62483 41 47 -0.14554 42 46 -0.10604 5 Singlet-A 8.0307 154.39 0.0840 0.000 38 46 -0.16593 42 46 0.63026 42 47 0.12537 6 Singlet-A 8.0539 153.94 0.1079 0.000 39 46 0.48182 39 47 -0.10228 40 46 -0.46022 7 Singlet-A 8.1075 152.93 0.0426 0.000 38 46 0.15964 39 46 0.41439 40 46 0.43752 40 47 0.20212 41 46 -0.15639 8 Singlet-A 8.1368 152.38 0.0750 0.000 38 46 0.60617 38 47 0.12594 40 46 -0.11612 42 46 0.15191 42 47 0.16671 9 Singlet-A 8.2260 150.72 0.1691 0.000 37 46 0.66120 37 47 -0.12090 38 46 -0.10297 10 Singlet-A 8.7676 141.41 0.0044 0.000 43 47 -0.10276 45 47 0.65649 45 50 -0.10696 11 Singlet-A 8.8239 140.51 0.0058 0.000 38 46 0.13414 42 46 0.15660 42 47 -0.39538 43 47 -0.14608 44 47 0.44419 12 Singlet-A 8.8573 139.98 0.0257 0.000 38 47 0.10856 39 46 -0.15015 39 47 0.12713 40 46 -0.11567 40 47 0.27974 42 47 0.29753 43 47 0.25512 44 47 0.34638 13 Singlet-A 8.8700 139.78 0.0144 0.000 38 47 -0.17386 42 46 0.13359 42 47 -0.21959 43 47 0.40452 43 48 0.16430 44 47 -0.11291 44 48 -0.14305 45 48 -0.31380 14 Singlet-A 8.8918 139.44 0.0281 0.000 39 47 0.23857 40 46 -0.19550 40 47 0.37796 41 47 -0.22927 43 47 -0.13044 44 47 -0.32999 15 Singlet-A 8.9063 139.21 0.0178 0.000 38 46 0.13411 38 47 -0.23167 42 48 0.13894 43 47 0.38277 43 48 -0.12374 44 48 0.11435 45 48 0.41548 16 Singlet-A 8.9567 138.43 0.0002 0.000 39 47 0.35653 39 48 0.12818 41 46 0.13662 41 47 0.47903 44 48 -0.17254 17 Singlet-A 8.9974 137.80 0.0265 0.000 39 47 -0.36778 40 47 0.37292 41 46 0.12377 41 47 0.28445 41 50 -0.18014 44 48 0.10117 45 47 -0.10252 18 Singlet-A 9.0239 137.40 0.0318 0.000 38 47 0.23805 38 48 0.12181 42 47 -0.10196 42 48 -0.18269 43 48 0.33492 44 48 -0.21382 45 48 0.39423 19 Singlet-A 9.1019 136.22 0.0038 0.000 38 47 0.46536 39 47 0.11627 42 47 -0.27000 43 47 0.17773 43 48 -0.14217 44 47 -0.12568 44 48 0.30824 20 Singlet-A 9.1411 135.63 0.0282 0.000 38 47 -0.14800 39 47 0.20849 41 47 0.10950 43 48 0.42303 44 48 0.39075 44 49 0.12581 45 49 -0.15208 PT3415.100S Sat Oct 1 19:07:41 2022 -19.13276 -19.12430 -19.12387 -19.12369 -19.12349 -19.12198 -19.11972 -19.11821 -19.11309 -1.02940 -1.02081 -1.01541 -1.01379 -1.01166 -1.00557 -1.00314 -0.99677 -0.98939 -0.54789 -0.53876 -0.53691 -0.53277 -0.53036 -0.52774 -0.52569 -0.52382 -0.51715 -0.43654 -0.42320 -0.41819 -0.41194 -0.40165 -0.39515 -0.39058 -0.38627 -0.37048 -0.33191 -0.32648 -0.32447 -0.32384 -0.32317 -0.32177 -0.31954 -0.31868 -0.31340 0.00453 0.03372 0.04547 0.05563 0.06640 0.07522 0.09237 0.10121 0.10422 0.11685 0.12286 0.13463 0.13773 0.14152 0.14428 0.15598 0.16100 0.16726 0.16929 0.17211 0.17626 0.18251 0.18808 0.20589 0.21136 0.21546 0.22259 0.22489 0.22923 0.23093 0.23966 0.24776 0.25474 0.26093 0.26594 0.27251 0.27452 0.27770 0.28139 0.28495 0.28628 0.29178 0.29610 0.31173 0.33751 0.36631 0.36808 0.37328 0.40102 0.41721 0.43079 0.45908 0.48371 0.49775 0.50643 0.51354 0.51769 0.52919 0.53761 0.54694 0.56768 0.58061 0.58299 0.59055 0.59839 0.62319 0.63037 0.63773 0.64602 0.65312 0.67098 0.72457 0.91936 0.92691 0.93517 0.94916 0.97184 0.98047 0.99141 0.99951 1.00032 1.01600 1.02573 1.04024 1.04235 1.05451 1.05560 1.06164 1.07292 1.07810 1.08147 1.09108 1.09752 1.10410 1.11521 1.12673 1.13184 1.16823 1.16953 1.22192 1.23695 1.26551 1.27025 1.27183 1.28248 1.29085 1.30370 1.31611 1.31749 1.33811 1.34232 1.35801 1.36474 1.38040 1.39287 1.40264 1.41078 1.42370 1.44200 1.44976 1.46817 1.47091 1.48907 1.52530 1.54706 1.56079 1.57373 1.58546 1.60648 1.61786 1.62528 1.63914 1.66072 1.67476 1.68639 1.69451 1.72246 1.75362 1.76634 1.77721 1.78591 1.80306 1.81789 1.84445 2.01824 2.03099 2.03469 2.03637 2.04023 2.05200 2.22017 2.23911 2.25363 2.27701 2.29601 2.32983 2.34105 2.36897 2.38866 2.41354 2.46195 2.49670 2.55987 2.57608 2.58479 2.59259 2.59352 2.61643 2.68846 2.69823 2.70975 2.72389 2.74266 2.74817 2.76263 2.77993 2.78553 2.80888 2.82341 2.87422 3.07404 3.07562 3.08048 3.08880 3.09124 3.10146 3.10514 3.12039 3.12458 3.13236 3.13567 3.13763 3.14513 3.15750 3.17405 3.18098 3.20490 3.20780 3.29379 3.29767 3.30778 3.31157 3.32358 3.33483 3.33641 3.35556 3.39012 3.67796 3.69753 3.70486 3.71205 3.72265 3.72980 3.74100 3.77551 3.80805 3.89255 3.89782 3.90969 3.91668 3.91810 3.92615 3.94276 3.94893 3.98840 4.99650 4.99680 5.00755 5.01666 5.01885 5.02342 5.03888 5.07769 5.17938 5.34326 5.36743 5.37515 5.39385 5.42080 5.44510 5.46700 5.47889 5.51994 5.63935 5.64525 5.65911 5.67056 5.67689 5.69236 5.72568 5.74887 5.77987 49.86809 49.88321 49.88420 49.89339 49.89864 49.92770 49.93674 49.94333 49.98117 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.824938 0.401551 0.425655 0.418566 0.351803 0.425089 -0.708680 0.397301 -0.740846 0.417918 0.310165 0.313704 -0.739405 0.401045 -0.742722 0.320540 -0.744992 0.320148 -0.796932 0.378133 0.413064 -0.725237 0.401907 0.316204 -0.860705 0.424911 0.446752 -0.00000 -0.3595 0.1583 3.8184 3.8386 -56.7528 -73.5674 -53.2669 -5.1897 11.2431 -4.3555 4.4429 -12.3717 7.9288 -5.1897 11.2431 -4.3555 -3.6592 31.0134 45.5893 9.8756 0.0230 26.4579 -23.8257 -20.3812 -13.8617 17.4365 -1612.7499 -1061.2821 -461.0927 88.7124 82.9617 -99.9424 -45.3549 86.9517 -12.2181 -482.0076 -254.0576 -236.2100 4.8875 1.1337 -26.1432 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF241 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3246892 RMSD=7.791e-09 PG=C01 [X(H18O9)] 0 0.7245002981 0.044402066 -1.2500771282 0 -0.0432012999 -0.1058892415 -0.6557513425 0 1.4293478723 -0.5274791643 -0.877235592 0 -0.0484112957 -0.730329118 -2.6711829395 0 0.1781558369 -1.9427045194 2.6448051771 0 -2.1402130141 -1.2662604171 -2.4015442946 0 2.5218976145 -1.6047085824 0.1284379942 0 1.8723211742 -1.59307518 0.862893427 0 -1.6172101018 2.420203326 0.8472748902 0 -0.6522499485 2.4988873973 0.6590202654 0 3.2609802927 -1.0696353168 0.4434809203 0 -2.0525733271 2.9067395566 0.1365518763 0 0.490302991 -1.3081536758 1.9884519519 0 -0.2951145723 -1.0404115619 1.4609372648 0 -0.6112762569 -1.1956375839 -3.3305424699 0 -0.6862532035 -0.5875327771 -4.0761192335 0 -2.9115701831 -1.2210663388 -1.7917669091 0 -3.2193453847 -2.1311032508 -1.7003043409 0 1.0972095108 2.3755331126 0.3404831577 0 1.0618483973 1.6423946318 -0.3060486797 0 1.4071475866 1.9447327927 1.1664197175 0 1.8743700622 1.0009119858 2.6493704509 0 1.3574537024 0.177962172 2.5134434691 0 1.4821621045 1.4199995387 3.4251434707 0 -1.5183399378 -0.3176736188 0.4156086045 0 -1.7006259143 0.6389153901 0.5417667651 0 -2.0993161797 -0.6389552691 -0.3093060758 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7245,.0444,-1.2501;-.0432,-.1059,-.6558;1.4293,-.5275,-.8772;-.0484,-.7303,-2.6712;.1782,-1.9427,2.6448;-2.1402,-1.2663,-2.4015;2.5219,-1.6047,.1284;1.8723,-1.5931,.8629;-1.6172,2.4202,.8473;-.6522,2.4989,.659;3.261,-1.0696,.4435;-2.0526,2.9067,.1366;.4903,-1.3082,1.9885;-.2951,-1.0404,1.4609;-.6113,-1.1956,-3.3305;-.6863,-.5875,-4.0761;-2.9116,-1.2211,-1.7918;-3.2193,-2.1311,-1.7003;1.0972,2.3755,.3405;1.0618,1.6424,-.306;1.4071,1.9447,1.1664;1.8744,1.0009,2.6494;1.3575,.178,2.5134;1.4822,1.42,3.4251;-1.5183,-.3177,.4156;-1.7006,.6389,.5418;-2.0993,-.639,-.3093; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-solo CONF241 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 513 A 513 720 567 45 45 590.7834872716 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0246755024 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982434 0.000000 0.981259 1.547642 0.000000 1.793639 2.109957 2.333060 0.000000 4.406494 3.783723 3.996638 5.457189 0.000000 3.354146 2.965082 3.951086 2.176135 5.594466 0.000000 2.801876 3.072645 1.834521 3.899860 3.455354 5.315132 0.000000 2.909204 2.861334 2.088006 4.113787 2.483475 5.183029 0.980566 0.000000 3.940422 3.334327 4.576493 4.976598 5.048705 4.941495 5.817977 5.318221 0.000000 3.400675 2.980675 3.981460 4.677896 4.935651 5.075178 5.215001 4.812399 0.986296 0.000000 3.246991 3.613134 2.322305 4.557229 3.887401 6.107841 0.965297 1.542164 6.011553 5.300395 0.000000 4.222304 3.706920 4.994537 5.012814 5.897847 4.885032 6.424875 6.015040 0.965083 1.549265 6.643765 0.000000 3.517432 2.953283 3.115032 4.726129 0.964827 5.117952 2.770374 1.805003 4.432216 4.191226 3.181270 5.259380 0.000000 3.092901 2.327480 2.950241 4.151076 1.561941 4.286509 3.166945 2.315356 3.755046 3.646540 3.698903 4.519144 0.983279 0.000000 2.765924 2.943598 3.260260 0.983913 6.073392 1.790439 4.684940 4.889900 5.616081 5.437629 5.408650 5.561257 5.433032 4.804407 0.000000 3.221192 3.513462 3.835653 1.549542 6.910464 2.319239 5.385646 5.652545 5.844054 5.652317 6.019955 5.641220 6.219534 5.569298 0.965038 0.000000 3.887910 3.280502 4.490100 3.035107 5.454387 0.984308 5.775547 5.483724 4.679610 4.994892 6.566555 4.636278 5.086293 4.178344 2.767640 3.251410 0.000000 4.526527 3.909025 4.985920 3.599944 5.518921 1.550554 6.048410 5.725777 5.456316 5.795965 6.907760 5.487737 5.295815 4.442317 3.214778 3.800482 0.965017 0.000000 2.846571 2.906970 3.165539 4.475373 4.980134 5.591268 4.232850 4.077200 2.761686 1.782496 4.069607 3.200766 4.080893 3.855212 5.398946 5.609534 5.792438 6.565610 0.000000 1.886418 2.097599 2.273689 3.529356 4.726668 4.806722 3.586670 3.534340 3.018691 2.145477 3.571146 3.390293 3.781155 3.487268 4.472285 4.716128 5.118088 5.874679 0.978134 0.000000 3.149083 3.103042 3.207624 4.899163 4.336844 5.968636 3.862461 3.581145 3.078094 2.192182 3.611890 3.735740 3.478162 3.448989 5.844538 6.186995 6.117555 6.799631 0.981744 1.542337 0.000000 4.176458 3.978180 3.869234 5.916297 3.397358 6.838764 3.682886 3.149647 4.177687 3.548131 3.328033 5.036598 2.772046 3.207186 6.838320 7.369678 6.896819 7.394263 2.797235 3.131484 1.818856 0.000000 3.818711 3.476522 3.464032 5.448101 2.430067 6.202947 3.197201 2.475071 4.080734 3.586710 3.076468 4.972336 1.798918 2.307203 6.317820 6.941546 6.222273 6.635853 3.101419 3.190843 2.222256 0.981287 0.000000 4.931937 4.616143 4.722915 6.643174 3.690141 7.368031 4.593275 3.974414 4.153543 3.656659 4.272328 5.051691 3.238933 3.615307 7.540778 8.062329 7.314114 7.809271 3.252132 3.761372 2.320087 0.965031 1.545770 0.000000 2.817080 1.835402 3.225574 3.443727 3.238540 3.036922 4.249994 3.650109 2.773460 2.956751 4.838194 3.280262 2.736701 1.763900 3.953130 4.576113 2.762194 3.264818 3.755011 3.319643 3.773682 4.270696 3.593989 4.591277 0.000000 3.073335 2.176198 3.629157 3.863637 3.823265 3.533555 4.799416 4.225027 1.809221 2.138302 5.248461 2.330470 3.268661 2.374969 4.421204 4.884465 3.220450 3.873809 3.299127 3.058926 3.428353 4.165769 3.667675 4.365099 0.981940 0.000000 3.053845 2.152160 3.575813 3.129381 3.951381 2.184638 4.741299 4.249506 3.305837 3.588553 5.430005 3.573923 3.526138 2.559311 3.413507 4.023465 1.787820 2.327197 4.441525 3.898401 4.598750 5.218536 4.537017 5.568877 0.982984 1.586264 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5199,-.7074,-1.1615;-.5609,-.1923,-.3259;-.0156,-1.5136,-.9193;-2.2821,-1.0393,-1.2046;1.4706,-1.0183,2.7575;-3.4515,.0062,.3037;1.0279,-2.817,-.1594;1.212,-2.2349,.6079;.4713,2.9742,-.1666;.909,2.3572,-.7993;1.8604,-2.8549,-.6465;-.1601,3.474,-.6986;1.357,-.894,1.8075;.593,-.2856,1.6933;-3.2507,-1.1351,-1.0611;-3.6625,-.792,-1.8636;-3.4207,.6685,1.0313;-3.8181,.2301,1.7936;1.6351,1.0501,-1.7698;.8941,.4145,-1.7097;2.2989,.6963,-1.1389;3.3853,-.0035,.141;2.7239,-.2856,.8088;3.8781,.7123,.5607;-.6683,.8393,1.1883;-.3736,1.6779,.7709;-1.651,.8469,1.2115; 0.8441898 0.5369748 0.4526800 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 513 RedAO= T EigKep= 1.16D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.331675981369 -688.349356832692 -0.017680851323 -688.349436753732 -0.000079921040 -688.349452361486 -0.000015607753 -688.349460860647 -0.000008499161 -688.349460918515 -0.000000057868 -688.349460938050 -0.000000019535 -688.349460938228 -0.000000000177 -688.349460938 8 6.858924925004e+02 -2.808933206160e+03 8.439220100752e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967576 LenY= 11323645520 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1024.400S Sat Oct 1 19:09:50 2022 -19.13257 -19.12415 -19.12368 -19.12348 -19.12325 -19.12171 -19.11934 -19.11788 -19.11287 -1.02847 -1.01981 -1.01428 -1.01270 -1.01058 -1.00447 -1.00197 -0.99564 -0.98821 -0.54697 -0.53762 -0.53573 -0.53169 -0.52920 -0.52656 -0.52449 -0.52261 -0.51592 -0.43645 -0.42328 -0.41833 -0.41207 -0.40189 -0.39525 -0.39085 -0.38651 -0.37063 -0.33219 -0.32666 -0.32473 -0.32406 -0.32343 -0.32201 -0.31969 -0.31876 -0.31359 0.00361 0.03231 0.04433 0.05369 0.06491 0.07322 0.09097 0.10016 0.10324 0.11558 0.12192 0.13350 0.13664 0.14030 0.14261 0.15463 0.15943 0.16580 0.16758 0.17031 0.17488 0.18070 0.18604 0.20410 0.20947 0.21213 0.21754 0.21897 0.22633 0.22766 0.23562 0.24444 0.25072 0.25637 0.26265 0.26731 0.27062 0.27399 0.27758 0.28001 0.28109 0.28860 0.29053 0.30164 0.32531 0.34681 0.35374 0.36079 0.37589 0.39913 0.41447 0.44430 0.46154 0.46339 0.48127 0.49026 0.49332 0.49881 0.51187 0.51948 0.52336 0.52937 0.53405 0.54474 0.55589 0.56318 0.56929 0.57769 0.58858 0.60615 0.61341 0.61790 0.63149 0.63369 0.65687 0.66487 0.67879 0.69030 0.70255 0.71048 0.71326 0.72697 0.73615 0.74315 0.75297 0.76308 0.76778 0.77821 0.79005 0.79217 0.80025 0.81438 0.82357 0.83201 0.83685 0.85428 0.85864 0.87083 0.87387 0.88778 0.89183 0.90079 0.90345 0.91208 0.92585 0.92910 0.94421 0.95354 0.95650 0.95989 0.97237 0.97846 0.98151 0.99215 1.00720 1.00979 1.01220 1.02872 1.03738 1.04197 1.04542 1.04833 1.05531 1.06815 1.07333 1.08181 1.08951 1.09364 1.10413 1.10753 1.11231 1.11527 1.12314 1.12946 1.14137 1.15522 1.17075 1.17263 1.17786 1.18383 1.19836 1.20681 1.22292 1.23890 1.25237 1.25948 1.26725 1.27982 1.28970 1.29334 1.31208 1.31869 1.33575 1.34498 1.35631 1.36668 1.37161 1.37911 1.38776 1.42085 1.42481 1.44773 1.45799 1.46830 1.48095 1.49549 1.52137 1.52792 1.53550 1.54805 1.56106 1.57194 1.58135 1.59367 1.60341 1.61198 1.63220 1.63938 1.65145 1.66527 1.68649 1.71886 1.73009 1.75489 1.79100 1.80110 1.84354 1.85061 1.87610 1.88229 1.90798 1.91902 1.99664 2.04572 2.06751 2.10555 2.12283 2.19465 2.20401 2.21137 2.23906 2.24600 2.27962 2.32825 2.33216 2.34931 2.40340 2.68811 2.70929 2.72844 2.73509 2.74401 2.75748 2.76047 2.76441 2.78863 2.80174 2.80914 2.82910 2.85443 2.87908 2.92607 2.92998 2.98158 3.01972 3.09974 3.10880 3.13774 3.14163 3.14817 3.15822 3.17655 3.19759 3.21220 3.24623 3.25209 3.26012 3.27475 3.28510 3.29936 3.30126 3.31558 3.33018 3.33926 3.34623 3.37163 3.38517 3.38944 3.39089 3.40564 3.41511 3.44376 3.45226 3.46396 3.47056 3.47262 3.48265 3.48933 3.49631 3.50710 3.51897 3.54733 3.55310 3.56091 3.57010 3.57631 3.60082 3.63403 3.66973 3.75778 3.76817 3.77480 3.81088 3.82372 3.82934 3.84643 3.92309 3.96845 3.99261 4.01296 4.02404 4.03558 4.05473 4.06430 4.07139 4.10854 4.12713 4.13643 4.15046 4.17088 4.18608 4.20529 4.21061 4.23294 4.24352 4.24775 4.29777 4.30225 4.32109 4.32346 4.33515 4.33856 4.36522 4.39758 4.44882 4.47542 4.63417 4.63722 4.64487 4.64905 4.65588 4.66468 4.74487 4.77225 4.78806 4.81224 4.84976 4.86464 4.88428 4.88713 4.90531 4.91744 4.94103 4.96561 5.01664 5.02618 5.02932 5.03508 5.03679 5.05748 5.06193 5.11176 5.14352 5.14844 5.15048 5.16885 5.17197 5.20205 5.21613 5.23078 5.25634 5.26259 5.26703 5.28132 5.28830 5.29436 5.31511 5.31961 5.33082 5.33906 5.34390 5.35411 5.35853 5.36302 5.37420 5.38611 5.39211 5.40026 5.40748 5.42377 5.43383 5.44722 5.45449 5.46425 5.48015 5.48794 5.52232 5.55971 5.57486 5.58451 5.58843 5.59280 5.59642 5.59900 5.60106 5.62329 5.64031 5.64536 5.65955 5.66557 5.68599 5.70380 5.71526 5.73131 5.74077 5.75753 5.78174 5.79342 5.80032 5.82890 5.85246 5.89753 5.91881 5.92952 5.93202 5.98769 6.92741 6.94759 6.95215 6.96054 6.97793 6.98080 6.99042 6.99185 7.00233 7.01316 7.01815 7.03575 7.04982 7.06645 7.09375 7.09850 7.12499 7.15442 14.35852 14.36436 14.36553 14.37135 14.37208 14.38019 14.38216 14.38446 14.39006 14.39310 14.39528 14.39827 14.40064 14.40507 14.41063 14.41745 14.43654 14.44324 14.45361 14.45509 14.46104 14.46664 14.47635 14.49737 14.50166 14.51890 14.61247 14.67119 14.67404 14.67631 14.68247 14.68456 14.68683 14.70201 14.76017 14.77714 15.06012 15.06369 15.06564 15.06660 15.07224 15.07627 15.08049 15.08456 15.08608 50.00260 50.00365 50.00903 50.01737 50.02070 50.05184 50.06652 50.07382 50.12035 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.947002 0.531671 0.449275 0.492896 0.306440 0.490041 -0.755647 0.446684 -0.782179 0.484348 0.287359 0.286939 -0.716930 0.428449 -0.790514 0.294449 -0.782125 0.292547 -0.850390 0.394799 0.450715 -0.772877 0.465102 0.293391 -0.913098 0.441620 0.474035 -0.00000 -0.3579 0.1241 3.7208 3.7400 -56.1721 -72.2915 -52.8489 -4.9687 10.7385 -4.0937 4.2654 -11.8540 7.5886 -4.9687 10.7385 -4.0937 -3.5611 29.8385 44.3786 9.0485 0.2207 25.1154 -23.0179 -19.6602 -13.3177 16.8108 -1599.9872 -1045.1437 -457.4317 87.7920 78.0124 -96.2530 -41.6091 83.8356 -13.6523 -476.2421 -253.7853 -234.8947 5.7211 0.7826 -25.5312 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF241 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3494609 RMSD=7.669e-09 Dipole=-0.8212424,-0.9039958,0.8206474 Quadrupole=-5.0519214,-4.3133313,9.3652527,1.5074146,3.744582,-8.0137006 PG=C01 [X(H18O9)] 0 0.7245002981 0.044402066 -1.2500771282 0 -0.0432012999 -0.1058892415 -0.6557513425 0 1.4293478723 -0.5274791643 -0.877235592 0 -0.0484112957 -0.730329118 -2.6711829395 0 0.1781558369 -1.9427045194 2.6448051771 0 -2.1402130141 -1.2662604171 -2.4015442946 0 2.5218976145 -1.6047085824 0.1284379942 0 1.8723211742 -1.59307518 0.862893427 0 -1.6172101018 2.420203326 0.8472748902 0 -0.6522499485 2.4988873973 0.6590202654 0 3.2609802927 -1.0696353168 0.4434809203 0 -2.0525733271 2.9067395566 0.1365518763 0 0.490302991 -1.3081536758 1.9884519519 0 -0.2951145723 -1.0404115619 1.4609372648 0 -0.6112762569 -1.1956375839 -3.3305424699 0 -0.6862532035 -0.5875327771 -4.0761192335 0 -2.9115701831 -1.2210663388 -1.7917669091 0 -3.2193453847 -2.1311032508 -1.7003043409 0 1.0972095108 2.3755331126 0.3404831577 0 1.0618483973 1.6423946318 -0.3060486797 0 1.4071475866 1.9447327927 1.1664197175 0 1.8743700622 1.0009119858 2.6493704509 0 1.3574537024 0.177962172 2.5134434691 0 1.4821621045 1.4199995387 3.4251434707 0 -1.5183399378 -0.3176736188 0.4156086045 0 -1.7006259143 0.6389153901 0.5417667651 0 -2.0993161797 -0.6389552691 -0.3093060758