Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF112 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:-.2941,.5808,1.9043;-.3069,.9044,2.811;.63,.7357,1.5766;-1.0678,1.6528,.7504;1.949,-3.0181,.7994;-1.1536,.8752,-1.2938;1.4459,-.721,-1.2253;1.9731,-.7205,-2.0304;-2.5271,-1.8294,-.6783;-1.9912,-1.9479,.1437;.5384,-.408,-1.4913;-2.3626,-2.628,-1.1889;1.2361,-3.0634,.155;1.3513,-2.2583,-.3937;-1.3169,2.1969,-.0296;-2.1783,2.5755,.1748;-.9947,.0976,-1.8611;-1.5686,-.6022,-1.4762;1.1435,3.3874,-.4792;1.3253,3.1547,-1.395;.2198,3.1021,-.3405;-.9717,-2.1031,1.504;-.1791,-2.486,1.073;-.7253,-1.1783,1.6953;2.0872,1.0617,.7794;1.9717,.4239,.046;1.856,1.9222,.376; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211508/Gau-9354.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211508/" 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 CONF112 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 4 5 6 6 7 7 7 7 9 9 9 10 11 13 13 15 15 17 19 19 19 22 22 25 25 2 3 4 24 25 15 13 15 17 8 11 14 26 10 12 18 22 17 14 23 16 21 18 20 21 27 23 24 26 27 0.9628 0.9927 1.7548 1.8232 1.6927 0.9831 0.962 1.8362 0.9755 0.9624 0.9961 1.7503 1.7898 0.9883 0.9621 1.7497 1.707 1.6562 0.9811 1.7829 0.9629 1.8104 0.9835 0.9623 0.9766 1.8401 0.9802 0.9759 0.9789 0.9781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 8 8 8 11 11 14 10 10 12 5 5 14 4 4 4 6 6 16 6 6 11 20 20 21 10 10 23 3 3 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 4 24 4 24 24 11 14 26 14 26 26 12 18 18 14 23 23 6 16 21 16 21 21 11 18 18 21 27 27 23 24 24 26 27 27 105.7089 114.0801 115.4131 95.6306 109.4423 114.1927 105.9939 115.309 115.6546 110.7081 104.8531 103.8994 104.431 99.5748 104.2756 104.415 103.1843 96.6294 97.2059 106.0078 101.4147 120.58 99.5658 126.8148 105.3244 104.1576 103.6222 104.0783 100.1683 93.8745 99.6725 102.7613 104.6063 97.2278 99.225 103.6694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 15 9 7 7 9 15 13 1 7 19 1 1 15 9 7 7 9 15 13 1 7 19 3 4 6 10 11 14 18 21 23 24 26 27 3 4 6 10 11 14 18 21 23 24 26 27 25 15 17 22 17 13 17 19 22 22 25 25 25 15 17 22 17 13 17 19 22 22 25 25 5 7 22 4 1 1 1 3 3 5 4 4 5 7 22 4 1 1 1 3 3 5 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.74 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.079 172.3286 177.9317 177.5988 173.1388 175.8331 168.5356 177.1055 180.0351 169.9222 171.2569 170.6954 184.6917 184.0874 183.5735 181.2178 179.3615 179.0435 172.9967 174.815 185.2278 177.5578 174.3896 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2 2 2 3 3 3 24 24 24 2 2 3 3 4 4 2 2 4 4 24 24 8 8 11 11 26 26 8 8 14 14 26 26 8 8 11 11 14 14 10 10 12 12 12 12 18 18 5 5 14 14 4 4 16 16 21 21 4 4 6 6 16 16 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 25 25 25 25 25 25 13 13 13 13 13 13 17 17 17 17 17 17 25 25 25 25 25 25 17 17 17 17 22 22 22 22 22 22 22 22 17 17 17 17 17 17 19 19 19 19 19 19 25 25 25 25 6 16 21 6 16 21 6 16 21 10 23 10 23 10 23 26 27 26 27 26 27 5 23 5 23 5 23 6 18 6 18 6 18 3 27 3 27 3 27 6 11 6 11 23 24 23 24 10 24 10 24 11 18 11 18 11 18 20 27 20 27 20 27 3 26 3 26 -172.9226 -47.9165 87.2929 78.5483 -156.4456 -21.2361 -33.3987 91.6074 -133.1832 136.2533 -121.0864 -103.8331 -1.1728 1.091 103.7513 162.566 -92.9276 -81.4994 23.007 34.4275 138.9339 92.7895 -162.963 -146.0273 -41.7798 -35.1881 69.0594 -122.6914 128.6144 111.1787 2.4845 0.5599 -108.1343 167.8271 68.1558 52.0901 -47.5812 -62.843 -162.5143 -69.9885 38.9445 -177.3792 -68.4462 40.0758 147.1248 -66.6869 40.3621 168.5016 63.6714 62.3004 -42.5298 -52.596 54.0633 -164.6278 -57.9685 49.7454 156.4047 124.1667 24.6778 25.8466 -73.6423 -116.0622 144.4488 -124.0851 -25.9469 -19.6923 78.4458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 605.8316279825 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= 1.99D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 26 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00153 0.00252 0.00296 0.00309 0.00412 0.00496 0.00556 0.00591 0.00617 0.00752 0.00852 0.00936 0.01032 0.01267 0.01438 0.01553 0.01638 0.02924 0.03372 0.03438 0.03861 0.04105 0.04150 0.04411 0.04444 0.04483 0.04590 0.04815 0.04868 0.05068 0.05126 0.05323 0.05483 0.05495 0.05642 0.05859 0.05920 0.06049 0.06139 0.06274 0.06521 0.06614 0.06627 0.06863 0.06913 0.07047 0.07226 0.07562 0.07624 0.07869 0.07996 0.08442 0.08687 0.09832 0.10066 0.10423 0.41533 0.43277 0.44708 0.47784 0.48200 0.48402 0.49089 0.49538 0.49908 0.50364 0.50960 0.53276 0.54863 0.54899 0.54971 0.55024 0.55096 0.67854 -5.53649639e-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 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 1.82434 1.87186 3.38084 3.44281 3.29955 1.85954 1.82376 3.45919 1.85010 1.82362 1.87512 3.34495 3.41599 1.86740 1.82384 3.40333 3.31207 3.24628 1.85850 3.41435 1.82376 3.41587 1.85690 1.82368 1.85395 3.48219 1.85512 1.85126 1.85314 1.85243 1.84923 2.04282 2.03179 1.66610 1.85940 1.96086 1.85750 2.05138 2.06668 1.95166 1.82946 1.69585 1.83385 1.73001 1.92884 1.83536 1.91678 1.71489 1.74945 1.85650 1.76246 2.09670 1.80547 2.12814 1.84038 1.82362 1.82521 1.83489 1.89526 1.63930 1.76560 1.83703 1.82584 1.74588 1.71950 1.81828 3.17620 2.87718 3.04078 3.06849 3.05147 3.04298 3.04936 2.92245 3.11430 3.11157 3.01012 2.96203 2.95948 3.23578 3.21814 3.18024 3.15597 3.08011 3.12521 3.11330 3.03122 3.22681 3.10481 3.11546 -3.02445 -0.81313 1.44620 1.35713 -2.71474 -0.45541 -0.52750 1.68382 -2.34003 2.41509 -2.03678 -1.80460 0.02672 -0.01791 1.81341 2.84615 -1.59924 -1.36053 0.47727 0.61545 2.45325 1.47573 -2.84963 -2.65084 -0.69302 -0.75955 1.19827 -2.16032 2.21898 1.83776 -0.06613 0.04841 -1.85548 2.93775 1.19119 0.87932 -0.86724 -1.11401 -2.86057 -1.19625 0.70975 -3.10656 -1.20056 0.83684 2.72422 -1.14666 0.74073 3.00602 1.12420 1.10157 -0.78025 -0.99645 0.89224 -3.00526 -1.11657 0.80579 2.69447 2.49599 0.60657 0.71312 -1.17629 -1.76688 2.62689 -2.39477 -0.63486 -0.54049 1.21941 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 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 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -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 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00004 0.00001 0.00019 -0.00027 0.00001 0.00001 0.00023 -0.00001 0.00001 0.00002 -0.00014 0.00010 0.00001 0.00001 -0.00023 -0.00001 -0.00008 0.00002 0.00009 0.00001 0.00006 0.00003 0.00001 0.00000 0.00033 0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00009 0.00008 -0.00022 -0.00036 0.00046 0.00000 0.00006 0.00027 0.00016 -0.00016 -0.00035 0.00001 0.00011 0.00004 -0.00002 -0.00027 0.00015 -0.00013 -0.00002 0.00001 -0.00000 0.00028 -0.00016 0.00006 0.00003 0.00007 -0.00004 0.00004 -0.00005 0.00013 -0.00016 -0.00001 0.00029 -0.00002 -0.00001 0.00007 -0.00003 0.00004 -0.00008 0.00002 -0.00010 0.00010 -0.00012 -0.00007 0.00003 -0.00008 0.00002 0.00025 -0.00013 0.00003 -0.00001 0.00004 0.00007 -0.00010 -0.00015 0.00007 0.00015 -0.00024 -0.00010 -0.00021 -0.00034 -0.00048 -0.00001 -0.00014 -0.00028 0.00042 0.00029 0.00015 0.00017 0.00023 -0.00008 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-0.00044 -0.00043 -0.00036 -0.00035 -0.00043 -0.00041 0.00055 0.00041 0.00066 0.00051 0.00036 0.00022 -0.00068 -0.00037 -0.00064 -0.00032 1.82434 1.87191 3.38099 3.44306 3.29915 1.85953 1.82377 3.45951 1.85009 1.82362 1.87514 3.34509 3.41624 1.86741 1.82384 3.40308 3.31210 3.24611 1.85849 3.41447 1.82376 3.41600 1.85693 1.82368 1.85395 3.48264 1.85512 1.85125 1.85313 1.85241 1.84918 2.04281 2.03187 1.66578 1.85898 1.96135 1.85753 2.05147 2.06702 1.95183 1.82926 1.69538 1.83385 1.72997 1.92898 1.83538 1.91655 1.71507 1.74931 1.85651 1.76246 2.09670 1.80572 2.12800 1.84040 1.82365 1.82520 1.83495 1.89544 1.63915 1.76575 1.83679 1.82586 1.74620 1.71943 1.81832 3.17615 2.87714 3.04082 3.06843 3.05146 3.04286 3.04963 2.92221 3.11439 3.11157 3.01017 2.96199 2.95979 3.23565 3.21806 3.18003 3.15600 3.08004 3.12522 3.11379 3.03117 3.22693 3.10463 3.11555 -3.02472 -0.81352 1.44570 1.35710 -2.71488 -0.45567 -0.52700 1.68420 -2.33977 2.41536 -2.03644 -1.80463 0.02676 -0.01834 1.81305 2.84640 -1.59888 -1.36038 0.47752 0.61602 2.45393 1.47601 -2.84956 -2.65030 -0.69268 -0.75941 1.19821 -2.16006 2.21919 1.83775 -0.06618 0.04896 -1.85496 2.93734 1.19075 0.87881 -0.86778 -1.11451 -2.86110 -1.19650 0.70960 -3.10686 -1.20076 0.83730 2.72470 -1.14638 0.74102 3.00568 1.12407 1.10118 -0.78043 -0.99689 0.89181 -3.00562 -1.11692 0.80536 2.69406 2.49654 0.60698 0.71378 -1.17578 -1.76652 2.62710 -2.39545 -0.63523 -0.54113 1.21909 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.001754 0.000439 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.768475e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 4 5 6 6 7 7 7 7 9 9 9 10 11 13 13 15 15 17 19 19 19 22 22 25 25 2 3 4 24 25 15 13 15 17 8 11 14 26 10 12 18 22 17 14 23 16 21 18 20 21 27 23 24 26 27 0.9654 0.9905 1.7891 1.8219 1.746 0.984 0.9651 1.8305 0.979 0.965 0.9923 1.7701 1.8077 0.9882 0.9651 1.801 1.7527 1.7179 0.9835 1.8068 0.9651 1.8076 0.9826 0.9651 0.9811 1.8427 0.9817 0.9796 0.9806 0.9803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 8 8 8 11 11 14 10 10 12 5 5 14 4 4 4 6 6 16 6 6 11 20 20 21 10 10 23 3 3 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 4 24 4 24 24 11 14 26 14 26 26 12 18 18 14 23 23 6 16 21 16 21 21 11 18 18 21 27 27 23 24 24 26 27 27 105.9529 117.0448 116.4129 95.4606 106.5357 112.3491 106.4269 117.5357 118.4118 111.8216 104.8203 97.165 105.0717 99.1222 110.5141 105.1585 109.8233 98.2561 100.236 106.3696 100.9818 120.132 103.4461 121.9336 105.4458 104.4855 104.5769 105.1314 108.5901 93.9252 101.1616 105.2541 104.6132 100.0317 98.5199 104.1796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 1 15 9 7 7 9 15 13 1 7 19 1 1 15 9 7 7 9 15 13 1 7 3 4 6 10 11 14 18 21 23 24 26 27 3 4 6 10 11 14 18 21 23 24 26 25 15 17 22 17 13 17 19 22 22 25 25 25 15 17 22 17 13 17 19 22 22 25 5 7 22 4 1 1 1 3 3 5 4 4 5 7 22 4 1 1 1 3 3 5 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.9827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.8502 174.2238 175.8118 174.8363 174.35 174.7157 167.4438 178.4364 178.2798 172.4672 169.7115 169.566 185.3968 184.3857 182.2146 180.824 176.4772 179.0614 178.3791 173.6763 184.8826 177.8922 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2 2 2 3 3 3 24 24 24 2 2 3 3 4 4 2 2 4 4 24 24 8 8 11 11 26 26 8 8 14 14 26 26 8 8 11 11 14 14 10 10 12 12 12 12 18 18 5 5 14 14 4 4 16 16 21 21 4 4 6 6 16 16 20 20 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 25 25 25 25 25 25 13 13 13 13 13 13 17 17 17 17 17 17 25 25 25 25 25 25 17 17 17 17 22 22 22 22 22 22 22 22 17 17 17 17 17 17 19 19 19 19 19 19 25 25 25 6 16 21 6 16 21 6 16 21 10 23 10 23 10 23 26 27 26 27 26 27 5 23 5 23 5 23 6 18 6 18 6 18 3 27 3 27 3 27 6 11 6 11 23 24 23 24 10 24 10 24 11 18 11 18 11 18 20 27 20 27 20 27 3 26 3 -173.2883 -46.5888 82.8613 77.7576 -155.5429 -26.0928 -30.2236 96.4758 -134.0741 138.3743 -116.6987 -103.3959 1.5312 -1.0264 103.9007 163.0722 -91.6295 -77.9529 27.3454 35.2626 140.5609 84.5532 -163.2718 -151.8821 -39.7071 -43.5193 68.6557 -123.7769 127.1381 105.2961 -3.7889 2.7737 -106.3112 168.3209 68.2501 50.3814 -49.6894 -63.8278 -163.8986 -68.5401 40.6657 -177.9927 -68.7869 47.9474 156.0865 -65.6987 42.4405 172.2325 64.4121 63.1153 -44.7051 -57.0924 51.1214 -172.1886 -63.9748 46.1681 154.3819 143.0097 34.754 40.859 -67.3966 -101.2349 150.5094 -137.2099 -36.3748 -30.9681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0256331846 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:-.2941,.5808,1.9043;-.3069,.9044,2.811;.63,.7357,1.5766;-1.0678,1.6528,.7504;1.949,-3.0181,.7994;-1.1536,.8752,-1.2938;1.4459,-.721,-1.2253;1.9731,-.7205,-2.0304;-2.5271,-1.8294,-.6783;-1.9912,-1.9479,.1437;.5384,-.408,-1.4913;-2.3626,-2.628,-1.1889;1.2361,-3.0634,.155;1.3513,-2.2583,-.3937;-1.3169,2.1969,-.0297;-2.1783,2.5754,.1748;-.9947,.0976,-1.8611;-1.5686,-.6022,-1.4762;1.1435,3.3874,-.4792;1.3253,3.1547,-1.395;.2198,3.1021,-.3405;-.9717,-2.103,1.504;-.1791,-2.486,1.073;-.7253,-1.1783,1.6953;2.0872,1.0617,.7794;1.9717,.4239,.046;1.856,1.9222,.376; 0.000000 0.962774 0.000000 0.992663 1.558792 0.000000 1.754791 2.320533 2.099163 0.000000 4.382271 4.951933 4.053950 5.560659 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2.469317 5.095236 5.741125 4.500219 4.527279 4.365489 5.382347 6.592030 6.012190 0.962880 0.000000 3.860354 4.790816 3.855474 3.040377 5.044902 0.975545 2.651571 3.083174 2.731433 3.032533 1.656186 3.122897 4.362685 3.634201 2.804405 3.418351 0.000000 3.801499 4.716076 3.992922 3.208354 4.836127 1.545387 3.027217 3.586751 1.749719 2.147921 2.115983 2.194823 4.072413 3.527100 3.160762 3.632449 0.983466 0.000000 3.952851 4.369668 3.394410 3.067702 6.581382 3.500168 4.186581 4.468778 6.381846 6.219304 3.974432 6.998743 6.482581 5.650187 2.770009 3.481544 4.159831 4.926077 0.000000 4.487015 5.041647 3.894361 3.547675 6.580888 3.369179 3.881324 3.980062 6.340067 6.277237 3.649919 6.861791 6.409006 5.504896 3.124603 3.882693 3.865962 4.742965 0.962264 0.000000 3.414707 3.877992 3.073053 2.224539 6.461112 2.784568 4.111212 4.532346 5.654995 5.533989 3.707662 6.342160 6.268272 5.478739 1.810391 2.508744 3.579647 4.267274 0.976629 1.528710 0.000000 2.796835 3.345880 3.260229 3.831914 3.140759 4.090376 3.899233 4.803743 2.693768 1.707043 3.758372 3.076008 2.759821 3.003694 4.578268 5.011097 4.020887 3.389786 6.209080 6.428467 5.649374 0.000000 3.179533 3.812065 3.359670 4.245413 2.210589 4.224820 3.322305 4.168942 3.001815 2.106408 3.377570 3.147031 1.782928 2.131964 4.943630 5.515594 3.993621 3.460882 6.217366 6.338142 5.777855 0.980162 0.000000 1.823181 2.399474 2.348230 3.004242 3.367354 3.651784 3.667828 4.623000 3.050304 2.145330 3.513485 3.619547 3.126176 3.137301 3.836334 4.302819 3.787972 3.331927 5.391371 5.703552 4.833180 0.975938 1.547780 0.000000 2.677160 3.143782 1.692676 3.210027 4.082239 3.851697 2.758329 3.329391 5.636922 5.108352 3.116888 6.106510 4.258040 3.597254 3.678423 4.566313 4.171305 4.606631 2.807774 3.112744 2.984003 4.460696 4.220025 3.710328 0.000000 2.934607 3.614968 2.059179 3.353409 3.523542 3.430189 1.789807 2.370904 5.083396 4.619482 2.260435 5.442944 3.565667 2.787854 3.736861 4.676374 3.541605 3.987923 3.121620 3.154650 3.223554 4.144282 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0.8784142 0.5670851 0.5027654 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.24D-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 1.09171101e+00 -2.88932149e-01 -2.43067065e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 -0.001177924 -0.001237286 -0.000732769 -0.000328717 0.000675919 0.002703575 0.000404871 -0.000049898 0.000143460 0.000485863 -0.001196737 0.001749493 0.002800345 -0.000842438 0.002211344 -0.000536021 0.002555775 0.001416778 0.000614769 -0.000331339 0.001477708 0.001824211 -0.000159136 -0.002183421 -0.002086240 0.001649092 -0.000549307 0.000614431 -0.000366772 0.001594185 -0.000024106 -0.000113109 -0.000445139 -0.000401042 -0.002953978 -0.002087403 -0.001786353 -0.002769910 -0.000082832 0.000203530 0.002860910 -0.001801836 0.000734629 0.000504222 -0.001757060 -0.001969249 0.001364666 -0.000156118 0.000254351 0.000314755 -0.002446205 -0.001309064 -0.000900221 0.000250222 0.001999093 0.001505648 0.002002973 0.001378817 0.000232675 -0.003332469 -0.003377241 -0.001156565 0.000629726 -0.002329021 -0.001735869 0.001542872 0.001561243 -0.001099623 -0.000742987 0.000826090 0.003401309 0.001063756 0.002029418 0.000019290 0.001925077 -0.000338641 -0.002148125 -0.001829746 -0.000068043 0.001976744 -0.000563876 0.003401309 0.001567096 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.327259915554 -688.327260352003 -0.000000436449 -688.327260348651 0.000000003352 -688.327260359048 -0.000000010398 -688.327260359119 -0.000000000071 -688.327260359139 -0.000000000020 -688.327260359 6 6.859626676130e+02 -2.825878513462e+03 8.523728195856e+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) PT10561.400S Sat Oct 1 14:59:37 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 -0.752243 0.335843 0.426750 0.396666 0.312079 0.387140 -0.759468 0.330140 -0.757835 0.427058 0.418830 0.309216 -0.738909 0.424898 -0.741493 0.346038 -0.793554 0.422769 -0.675699 0.301806 0.378653 -0.784999 0.408715 0.378163 -0.797954 0.406128 0.391260 -0.00000 -19.13212 -19.13013 -19.12859 -19.12372 -19.12242 -19.12009 -19.11345 -19.11290 -19.11096 -1.02990 -1.02181 -1.01621 -1.01337 -1.01003 -1.00921 -0.99451 -0.99360 -0.99019 -0.54936 -0.53929 -0.53417 -0.53120 -0.52908 -0.52806 -0.52326 -0.52202 -0.52025 -0.43144 -0.43035 -0.42449 -0.40762 -0.40151 -0.39246 -0.38978 -0.38544 -0.37052 -0.33184 -0.32760 -0.32699 -0.32236 -0.32214 -0.31949 -0.31661 -0.31601 -0.31301 0.00372 0.03626 0.04619 0.05242 0.07130 0.07366 0.09762 0.10267 0.10311 0.12003 0.12783 0.13144 0.13735 0.14140 0.14641 0.14918 0.15827 0.16769 0.16956 0.17283 0.18402 0.18872 0.20121 0.20365 0.21214 0.21484 0.22094 0.22233 0.22898 0.23757 0.24482 0.25251 0.26056 0.26337 0.26844 0.27415 0.27579 0.28090 0.28439 0.28974 0.29389 0.29806 0.30422 0.31223 0.33132 0.34608 0.37988 0.41242 0.41542 0.42434 0.46194 0.46364 0.47599 0.49903 0.49982 0.51063 0.52566 0.54649 0.55819 0.56018 0.57339 0.57893 0.59160 0.59868 0.61030 0.61731 0.62039 0.64170 0.64274 0.66315 0.67027 0.69099 0.93089 0.94139 0.96669 0.97331 0.97765 0.98964 1.00155 1.00979 1.01681 1.02282 1.03708 1.04367 1.05766 1.06036 1.06714 1.07276 1.07401 1.08024 1.08362 1.09156 1.10716 1.11333 1.12406 1.12953 1.13648 1.14916 1.16127 1.21767 1.23895 1.24499 1.25470 1.27199 1.27899 1.28884 1.29830 1.30469 1.31514 1.32546 1.33342 1.34605 1.36981 1.37512 1.39393 1.41074 1.41841 1.42606 1.43217 1.44420 1.47125 1.48504 1.49522 1.51422 1.52179 1.54235 1.58396 1.58670 1.60348 1.61311 1.62491 1.64682 1.66006 1.68392 1.71220 1.71488 1.73075 1.75151 1.76308 1.77743 1.79257 1.81279 1.83206 1.85339 2.02440 2.02758 2.03009 2.03711 2.04768 2.05229 2.25103 2.26032 2.27666 2.30731 2.31291 2.31655 2.34399 2.35699 2.37384 2.42146 2.43693 2.46130 2.56720 2.57521 2.59029 2.59600 2.59880 2.62039 2.68553 2.69901 2.71016 2.72470 2.73355 2.74457 2.77666 2.78590 2.79132 2.81293 2.84258 2.85284 3.06612 3.07116 3.07976 3.08803 3.09401 3.09935 3.10311 3.10712 3.12051 3.13205 3.13696 3.14260 3.15357 3.16341 3.16950 3.18863 3.19338 3.20572 3.29165 3.29355 3.30349 3.31830 3.32315 3.33165 3.34911 3.35433 3.36605 3.68437 3.69759 3.69887 3.70966 3.72185 3.72476 3.74487 3.76003 3.76984 3.89953 3.90569 3.91414 3.91650 3.92941 3.93093 3.93702 3.94918 3.95762 5.00181 5.00857 5.01699 5.02393 5.04283 5.05048 5.06025 5.06304 5.08208 5.35634 5.37247 5.39205 5.41013 5.43305 5.44605 5.47161 5.48464 5.49438 5.64282 5.65412 5.65485 5.67318 5.68000 5.68754 5.73643 5.74190 5.74651 49.87400 49.88106 49.89042 49.90707 49.92144 49.92934 49.94114 49.95278 49.97323 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 -0.732291 0.335636 0.406690 0.382879 0.316571 0.387581 -0.738500 0.334215 -0.746413 0.412236 0.397468 0.312357 -0.741699 0.418112 -0.716601 0.341911 -0.783269 0.409097 -0.708176 0.312846 0.388269 -0.774795 0.402000 0.376495 -0.786447 0.399697 0.394134 -0.00000 1.31935957e+00 -2.46688324e-01 -3.99223326e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3535 -0.6270 -1.0147 3.5593 -73.8143 -61.3983 -51.7715 12.0630 3.5640 8.3108 -11.4863 0.9298 10.5565 12.0630 3.5640 8.3108 -9.7129 -9.4154 10.2698 8.6841 29.3860 -43.6192 31.5982 -20.6282 4.2962 25.5464 -1788.3607 -800.0755 -459.8160 -18.4529 -27.1155 181.9940 46.4180 55.4158 66.5847 -397.7491 -332.1460 -223.7184 -27.7231 -1.5465 -2.2618 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3272604 4.534E-9 1.169E-5 -2.2544097,-3.1414931,5.3959029,-11.0900553,-6.2381414,3.0331042 C01 [X(H18O9)] 0.6328261 1.1891282 -0.3826871 -0.000003751 0.000006669 0.000009751 -0.000007032 0.000001298 -0.000006593 0.000000190 0.000007484 -0.000006332 -0.000001758 0.000005446 -0.000024617 -0.000005754 0.000003207 0.000010427 0.000005473 -0.000014970 -0.000011586 0.000000665 0.000012411 -0.000025457 0.000001909 -0.000004364 0.000011584 0.000004721 -0.000012408 0.000001058 0.000003259 0.000002682 -0.000010377 0.000004857 -0.000004162 0.000009460 0.000005461 -0.000004122 0.000008446 0.000021137 0.000020243 -0.000003293 0.000001148 -0.000023774 0.000029132 -0.000019169 0.000013993 0.000014684 -0.000002174 -0.000011238 -0.000013495 0.000004391 0.000000562 0.000001161 0.000009272 -0.000009521 0.000006164 -0.000022795 0.000009535 -0.000032989 0.000001763 0.000006585 0.000008656 0.000013425 -0.000014889 -0.000004044 0.000021527 0.000003746 0.000007710 -0.000005425 0.000006483 0.000013557 -0.000008569 -0.000006552 -0.000002292 -0.000019717 0.000009990 -0.000015935 -0.000002434 0.000005811 0.000018142 -0.000000621 -0.000010144 0.000007081 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:-.3236,.6156,1.9623;-.3061,.9377,2.8722;.5982,.7255,1.6168;-1.0908,1.6728,.7397;2.0631,-3.0206,.8046;-1.1843,.8392,-1.3232;1.4655,-.7598,-1.337;1.9945,-.7747,-2.1439;-2.5891,-1.8934,-.6801;-2.0332,-2.0007,.1298;.5567,-.4631,-1.6027;-2.5253,-2.7384,-1.142;1.2935,-3.0177,.2223;1.4169,-2.2372,-.3632;-1.2933,2.1783,-.0799;-2.1336,2.6261,.0774;-1.048,.0675,-1.91;-1.6184,-.6356,-1.5281;1.1711,3.4269,-.3207;1.4066,3.4882,-1.2545;.2488,3.0926,-.3106;-.9772,-2.0712,1.5269;-.1579,-2.4361,1.1276;-.7581,-1.1386,1.7317;2.0845,.9868,.7385;1.951,.3685,-.0108;1.8778,1.8681,.3623; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF112 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:-.3236,.6156,1.9623;-.3061,.9377,2.8722;.5982,.7255,1.6168;-1.0908,1.6728,.7397;2.0631,-3.0206,.8046;-1.1843,.8392,-1.3232;1.4655,-.7599,-1.337;1.9945,-.7747,-2.1439;-2.5891,-1.8934,-.6801;-2.0332,-2.0007,.1298;.5567,-.4631,-1.6027;-2.5253,-2.7384,-1.142;1.2935,-3.0177,.2223;1.4169,-2.2372,-.3632;-1.2933,2.1783,-.0799;-2.1336,2.6261,.0774;-1.048,.0675,-1.91;-1.6184,-.6356,-1.5281;1.1711,3.4269,-.3207;1.4066,3.4882,-1.2545;.2488,3.0926,-.3106;-.9772,-2.0712,1.5269;-.1579,-2.4361,1.1276;-.7581,-1.1386,1.7317;2.0844,.9868,.7385;1.951,.3685,-.0108;1.8778,1.8681,.3623; Optimization 9Agua-solo CONF112 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/CONF112/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 4 5 6 6 7 7 7 7 9 9 9 10 11 13 13 15 15 17 19 19 19 22 22 25 25 2 3 4 24 25 15 13 15 17 8 11 14 26 10 12 18 22 17 14 23 16 21 18 20 21 27 23 24 26 27 0.9654 0.9905 1.7891 1.8219 1.746 0.984 0.9651 1.8305 0.979 0.965 0.9923 1.7701 1.8077 0.9882 0.9651 1.801 1.7527 1.7179 0.9835 1.8068 0.9651 1.8076 0.9826 0.9651 0.9811 1.8427 0.9817 0.9796 0.9806 0.9803 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 8 8 8 11 11 14 10 10 12 5 5 14 4 4 4 6 6 16 6 6 11 20 20 21 10 10 23 3 3 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 4 24 4 24 24 11 14 26 14 26 26 12 18 18 14 23 23 6 16 21 16 21 21 11 18 18 21 27 27 23 24 24 26 27 27 105.9529 117.0448 116.4129 95.4606 106.5357 112.3491 106.4269 117.5357 118.4118 111.8216 104.8203 97.165 105.0717 99.1222 110.5141 105.1585 109.8233 98.2561 100.236 106.3696 100.9818 120.132 103.4461 121.9336 105.4458 104.4855 104.5769 105.1314 108.5901 93.9252 101.1616 105.2541 104.6132 100.0317 98.5199 104.1796 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 15 9 7 7 9 15 13 1 7 19 1 1 15 9 7 7 9 15 13 1 7 19 3 4 6 10 11 14 18 21 23 24 26 27 3 4 6 10 11 14 18 21 23 24 26 27 25 15 17 22 17 13 17 19 22 22 25 25 25 15 17 22 17 13 17 19 22 22 25 25 5 7 22 4 1 1 1 3 3 5 4 4 5 7 22 4 1 1 1 3 3 5 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.9827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.8502 174.2238 175.8118 174.8363 174.35 174.7157 167.4438 178.4364 178.2798 172.4672 169.7115 169.566 185.3968 184.3857 182.2146 180.824 176.4772 179.0614 178.3791 173.6763 184.8826 177.8922 178.5025 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2 2 2 3 3 3 24 24 24 2 2 3 3 4 4 2 2 4 4 24 24 8 8 11 11 26 26 8 8 14 14 26 26 8 8 11 11 14 14 10 10 12 12 12 12 18 18 5 5 14 14 4 4 16 16 21 21 4 4 6 6 16 16 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 25 25 25 25 25 25 13 13 13 13 13 13 17 17 17 17 17 17 25 25 25 25 25 25 17 17 17 17 22 22 22 22 22 22 22 22 17 17 17 17 17 17 19 19 19 19 19 19 25 25 25 25 6 16 21 6 16 21 6 16 21 10 23 10 23 10 23 26 27 26 27 26 27 5 23 5 23 5 23 6 18 6 18 6 18 3 27 3 27 3 27 6 11 6 11 23 24 23 24 10 24 10 24 11 18 11 18 11 18 20 27 20 27 20 27 3 26 3 26 -173.2883 -46.5888 82.8613 77.7576 -155.5429 -26.0928 -30.2236 96.4758 -134.0741 138.3743 -116.6987 -103.3959 1.5312 -1.0264 103.9007 163.0722 -91.6295 -77.9529 27.3454 35.2626 140.5609 84.5532 -163.2718 -151.8821 -39.7071 -43.5193 68.6557 -123.7769 127.1381 105.2961 -3.7889 2.7737 -106.3112 168.3209 68.2501 50.3814 -49.6894 -63.8278 -163.8986 -68.5401 40.6657 -177.9927 -68.7869 47.9474 156.0865 -65.6987 42.4405 172.2325 64.4121 63.1153 -44.7051 -57.0924 51.1214 -172.1886 -63.9748 46.1681 154.3819 143.0097 34.754 40.859 -67.3966 -101.2349 150.5094 -137.2099 -36.3748 -30.9681 69.8671 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00029 0.00039 0.00062 0.00092 0.00134 0.00156 0.00184 0.00204 0.00283 0.00310 0.00332 0.00345 0.00377 0.00439 0.00470 0.00508 0.00538 0.00598 0.00639 0.00683 0.00789 0.00815 0.00840 0.00904 0.00969 0.01043 0.01065 0.01094 0.01161 0.01198 0.01227 0.01280 0.01306 0.01334 0.01394 0.01424 0.01432 0.01485 0.01527 0.01543 0.01662 0.01725 0.01746 0.01861 0.01905 0.02008 0.02020 0.02102 0.03683 0.04205 0.04342 0.04653 0.04758 0.05414 0.06160 0.06208 0.06381 0.36787 0.37732 0.39416 0.43088 0.43453 0.43524 0.44321 0.44898 0.45008 0.45442 0.45777 0.47302 0.52612 0.52627 0.52645 0.52676 0.52696 0.52722 Angle between quadratic step and forces= 73.45 degrees. 1 2 3 0.00180803 0.00000218 0.00000000 0.00000156 0.00000048 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 1.82434 1.87186 3.38084 3.44281 3.29955 1.85954 1.82376 3.45919 1.85010 1.82362 1.87512 3.34495 3.41599 1.86740 1.82384 3.40333 3.31207 3.24628 1.85850 3.41435 1.82376 3.41587 1.85690 1.82368 1.85395 3.48219 1.85512 1.85126 1.85314 1.85243 1.84923 2.04282 2.03179 1.66610 1.85940 1.96086 1.85750 2.05138 2.06668 1.95166 1.82946 1.69585 1.83385 1.73001 1.92884 1.83536 1.91678 1.71489 1.74945 1.85650 1.76246 2.09670 1.80547 2.12814 1.84038 1.82362 1.82521 1.83489 1.89526 1.63930 1.76560 1.83703 1.82584 1.74588 1.71950 1.81828 3.17620 2.87718 3.04078 3.06849 3.05147 3.04298 3.04936 2.92245 3.11430 3.11157 3.01012 2.96203 2.95948 3.23578 3.21814 3.18024 3.15597 3.08011 3.12521 3.11330 3.03122 3.22681 3.10481 3.11546 -3.02445 -0.81313 1.44620 1.35713 -2.71474 -0.45541 -0.52750 1.68382 -2.34003 2.41509 -2.03678 -1.80460 0.02672 -0.01791 1.81341 2.84615 -1.59924 -1.36053 0.47727 0.61545 2.45325 1.47573 -2.84963 -2.65084 -0.69302 -0.75955 1.19827 -2.16032 2.21898 1.83776 -0.06613 0.04841 -1.85548 2.93775 1.19119 0.87932 -0.86724 -1.11401 -2.86057 -1.19625 0.70975 -3.10656 -1.20056 0.83684 2.72422 -1.14666 0.74073 3.00602 1.12420 1.10157 -0.78025 -0.99645 0.89224 -3.00526 -1.11657 0.80579 2.69447 2.49599 0.60657 0.71312 -1.17629 -1.76688 2.62689 -2.39477 -0.63486 -0.54049 1.21941 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 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 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -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 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00071 0.00004 -0.00074 -0.00007 -0.00001 0.00063 -0.00004 -0.00003 -0.00001 0.00081 0.00014 -0.00004 -0.00002 -0.00027 0.00022 -0.00038 -0.00012 0.00031 -0.00002 0.00034 0.00001 -0.00004 -0.00005 0.00037 -0.00004 -0.00001 -0.00004 -0.00006 -0.00001 0.00014 -0.00076 -0.00056 -0.00153 0.00224 0.00015 0.00071 0.00117 0.00100 -0.00055 -0.00263 0.00005 0.00040 0.00082 0.00001 -0.00125 0.00005 -0.00089 -0.00001 0.00003 -0.00053 0.00009 0.00101 0.00039 0.00008 -0.00017 0.00027 0.00129 -0.00038 0.00079 -0.00161 0.00004 0.00087 0.00032 0.00009 0.00013 0.00003 -0.00001 -0.00048 -0.00017 0.00010 0.00059 -0.00026 0.00007 -0.00022 0.00011 -0.00034 0.00032 -0.00024 -0.00032 -0.00071 -0.00006 0.00034 0.00009 0.00161 0.00062 0.00038 0.00012 0.00035 -0.00026 -0.00156 -0.00027 0.00004 -0.00125 0.00003 0.00164 0.00035 0.00163 0.00042 0.00070 -0.00119 -0.00091 -0.00178 -0.00150 0.00004 0.00035 0.00002 0.00033 0.00211 0.00242 0.00181 0.00049 0.00356 0.00224 0.00210 0.00077 0.00117 0.00103 -0.00069 -0.00082 0.00225 0.00212 -0.00120 -0.00180 -0.00156 -0.00216 -0.00173 -0.00233 -0.00148 -0.00095 -0.00203 -0.00150 0.00289 0.00277 0.00168 0.00157 -0.00284 -0.00149 -0.00256 -0.00121 -0.00161 -0.00163 -0.00068 -0.00070 -0.00178 -0.00180 0.00193 0.00059 0.00281 0.00147 0.00206 0.00072 -0.00184 -0.00090 -0.00155 -0.00062 -0.00001 0.00005 0.00071 0.00004 -0.00074 -0.00007 -0.00001 0.00063 -0.00004 -0.00003 -0.00001 0.00081 0.00014 -0.00004 -0.00002 -0.00027 0.00022 -0.00038 -0.00012 0.00031 -0.00002 0.00034 0.00001 -0.00004 -0.00005 0.00037 -0.00004 -0.00001 -0.00004 -0.00006 -0.00001 0.00014 -0.00076 -0.00056 -0.00153 0.00224 0.00015 0.00071 0.00117 0.00100 -0.00055 -0.00263 0.00005 0.00040 0.00082 0.00001 -0.00125 0.00005 -0.00089 -0.00001 0.00003 -0.00053 0.00009 0.00101 0.00038 0.00008 -0.00017 0.00027 0.00129 -0.00038 0.00079 -0.00161 0.00004 0.00087 0.00032 0.00009 0.00013 0.00003 -0.00001 -0.00048 -0.00017 0.00010 0.00059 -0.00026 0.00007 -0.00022 0.00011 -0.00034 0.00032 -0.00024 -0.00032 -0.00071 -0.00006 0.00034 0.00009 0.00161 0.00062 0.00038 0.00012 0.00035 -0.00026 -0.00156 -0.00027 0.00004 -0.00125 0.00003 0.00164 0.00035 0.00163 0.00042 0.00070 -0.00119 -0.00091 -0.00178 -0.00150 0.00004 0.00035 0.00002 0.00033 0.00211 0.00241 0.00181 0.00049 0.00356 0.00224 0.00210 0.00077 0.00117 0.00103 -0.00069 -0.00082 0.00225 0.00212 -0.00120 -0.00180 -0.00156 -0.00216 -0.00174 -0.00233 -0.00148 -0.00095 -0.00203 -0.00150 0.00289 0.00277 0.00168 0.00157 -0.00284 -0.00149 -0.00256 -0.00121 -0.00161 -0.00163 -0.00068 -0.00070 -0.00178 -0.00180 0.00193 0.00059 0.00281 0.00147 0.00206 0.00072 -0.00184 -0.00090 -0.00155 -0.00062 1.82433 1.87191 3.38156 3.44285 3.29882 1.85947 1.82375 3.45981 1.85006 1.82359 1.87511 3.34576 3.41613 1.86736 1.82382 3.40305 3.31229 3.24590 1.85838 3.41466 1.82374 3.41621 1.85691 1.82364 1.85390 3.48256 1.85508 1.85125 1.85310 1.85238 1.84922 2.04296 2.03103 1.66554 1.85786 1.96310 1.85765 2.05209 2.06784 1.95266 1.82890 1.69322 1.83389 1.73041 1.92966 1.83537 1.91553 1.71494 1.74856 1.85649 1.76249 2.09617 1.80557 2.12915 1.84076 1.82369 1.82504 1.83516 1.89654 1.63892 1.76640 1.83542 1.82589 1.74675 1.71982 1.81837 3.17633 2.87721 3.04077 3.06801 3.05130 3.04308 3.04996 2.92218 3.11437 3.11135 3.01023 2.96169 2.95980 3.23554 3.21782 3.17953 3.15591 3.08044 3.12530 3.11491 3.03184 3.22719 3.10492 3.11581 -3.02472 -0.81469 1.44593 1.35717 -2.71599 -0.45537 -0.52586 1.68417 -2.33840 2.41550 -2.03608 -1.80579 0.02581 -0.01970 1.81191 2.84619 -1.59889 -1.36051 0.47760 0.61756 2.45566 1.47754 -2.84914 -2.64728 -0.69078 -0.75746 1.19904 -2.15915 2.22001 1.83707 -0.06695 0.05066 -1.85336 2.93655 1.18939 0.87776 -0.86940 -1.11574 -2.86291 -1.19773 0.70880 -3.10859 -1.20206 0.83973 2.72699 -1.14497 0.74229 3.00319 1.12271 1.09901 -0.78147 -0.99806 0.89060 -3.00594 -1.11728 0.80401 2.69267 2.49792 0.60716 0.71594 -1.17482 -1.76482 2.62760 -2.39660 -0.63576 -0.54205 1.21879 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.007468 0.001808 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.185682e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 599.2298358773 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) -0.0247548910 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965398 0.000000 0.990544 1.561675 0.000000 1.789066 2.388177 2.125844 0.000000 4.500895 5.055255 4.103455 5.654938 0.000000 3.403690 4.287443 3.440050 2.226950 5.474566 0.000000 3.997272 4.872142 3.418119 4.094533 3.170873 3.094976 0.000000 4.916086 5.778151 4.282946 4.881067 3.707146 3.658340 0.965017 0.000000 4.290599 5.083829 4.721531 4.120483 5.011713 3.139088 4.261014 4.940054 0.000000 3.622888 4.374610 4.070278 3.841168 4.274856 3.301014 3.991484 4.784929 0.988183 0.000000 3.827224 4.767744 3.432167 3.572573 3.821613 2.192114 0.992272 1.567623 3.576684 3.474611 0.000000 5.072776 5.878089 5.419000 5.005713 4.992189 3.824896 4.458580 5.028789 0.965132 1.550476 3.858407 0.000000 4.340940 5.022572 4.054607 5.287092 0.965093 4.837746 2.749329 3.334923 4.141583 3.479860 3.224770 4.064765 0.000000 4.071298 4.849350 3.656225 4.774157 1.547581 4.141503 1.770069 2.375659 4.033178 3.493112 2.328843 4.049516 0.983473 0.000000 2.748207 3.350866 2.926974 0.984024 6.251037 1.830524 4.221869 4.877531 4.314798 4.249116 3.566311 5.178713 5.812157 5.188608 0.000000 3.297092 3.741808 3.666721 1.560448 7.072879 2.460870 5.139954 5.791501 4.605081 4.628163 4.427637 5.515227 6.604443 6.037520 0.965090 0.000000 3.977434 4.917048 3.947351 3.098408 5.155984 0.979031 2.707509 3.165587 2.780802 3.067415 1.717856 3.262677 4.421287 3.712136 2.804467 3.416876 0.000000 3.927410 4.853834 4.081200 3.278721 4.968182 1.550913 3.092324 3.667686 1.800963 2.187299 2.183177 2.322324 4.149384 3.624242 3.181303 3.671730 0.982628 0.000000 3.917836 4.309615 3.373367 3.052445 6.605403 3.639968 4.318377 4.653531 6.524837 6.318930 4.141668 7.235207 6.468585 5.669537 2.773187 3.423624 4.328512 5.073738 0.000000 4.646864 5.144748 4.065782 3.675559 6.858173 3.706070 4.249230 4.394132 6.727324 6.623912 4.056661 7.364937 6.672347 5.794311 3.222659 3.879550 4.260973 5.121614 0.965051 0.000000 3.410121 3.883490 3.072446 2.216621 6.473443 2.856056 4.168345 4.622155 5.748908 5.598454 3.795716 6.510509 6.221804 5.456488 1.807601 2.458512 3.659385 4.343723 0.981071 1.545350 0.000000 2.799220 3.363573 3.211128 3.827543 3.265840 4.078759 3.985985 4.897651 2.738715 1.752673 3.838322 3.156719 2.784547 3.054719 4.554087 5.050046 4.048645 3.435856 6.185269 6.657732 5.616395 0.000000 3.168128 3.801054 3.287353 4.231277 2.319175 4.217530 3.394060 4.254008 3.077803 2.168340 3.443510 3.293493 1.806794 2.177625 4.903023 5.534631 4.035793 3.525296 6.183725 6.574147 5.727133 0.981688 0.000000 1.821854 2.411622 2.308154 2.999781 3.515695 3.664138 3.808544 4.767639 3.120732 2.221498 3.647361 3.733721 3.165211 3.213419 3.817072 4.336096 3.847238 3.408755 5.364504 5.916998 4.804969 0.979646 1.551992 0.000000 2.726589 3.204677 1.746049 3.248464 4.008004 3.867477 2.782407 3.379288 5.670094 5.123525 3.149246 6.217973 4.114443 3.471826 3.674053 4.573446 4.203833 4.634737 2.812440 3.269289 2.983987 4.398479 4.110492 3.685658 0.000000 3.021315 3.705493 2.146361 3.393683 3.487591 3.431386 1.807666 2.420523 5.116318 4.637526 2.273735 5.565037 3.457340 2.683090 3.715636 4.667872 3.562551 4.006383 3.171425 3.402268 3.226129 4.109873 3.689112 3.556305 0.980640 0.000000 2.995822 3.454668 2.125266 2.998814 4.912167 3.643665 3.156591 3.644104 5.931995 5.506122 3.322875 6.547515 4.922668 4.194323 3.216786 4.092329 4.118998 4.697400 1.842693 2.336807 2.146048 5.002536 4.822476 4.226544 0.980264 1.547104 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:.5065,.1049,2.0184;.7992,.0045,2.9328;.8532,-.686,1.5332;1.3682,1.3106,1.0162;-2.3828,-2.8479,.232;.5911,1.5646,-1.0552;-.2904,-1.3481,-1.6192;-.1512,-1.7126,-2.5018;-2.4223,2.1264,-.3785;-2.4073,1.426,.3185;-.2247,-.3621,-1.7092;-3.212,1.9426,-.902;-2.5584,-2.0097,-.213;-1.7571,-1.8337,-.7554;1.8275,1.7724,.2785;2.0457,2.6544,.6037;-.1063,1.3517,-1.7085;-.9397,1.657,-1.2868;3.6607,-.2318,-.281;3.8032,-.2753,-1.2345;3.1054,.5648,-.1411;-2.2462,.1533,1.5127;-2.3833,-.6455,.9587;-1.2941,.1343,1.7423;1.5019,-1.8836,.4406;.8893,-1.7732,-.3172;2.3124,-1.4056,.1658; 0.8784142 0.5670851 0.5027654 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.24D-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 -688.327260359126 -688.327260359 1 6.859626658927e+02 -2.825878510400e+03 8.523728182437e+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. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. 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= 3.84D+01 1.63D+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= 1.17D+00 1.45D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.20D-02 1.07D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.62D-05 6.22D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 4.93D-08 1.94D-05. 47 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 5.08D-11 5.76D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 3.54D-14 2.58D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.19D-09 XBig12= 4.15D-17 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 457 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.159 0.719 99.558 -0.894 0.586 97.269 92.138 0.713 92.067 -0.353 0.725 91.278 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4381.800S Sat Oct 1 15:08:49 2022 -19.13212 -19.13013 -19.12859 -19.12372 -19.12242 -19.12009 -19.11345 -19.11290 -19.11096 -1.02990 -1.02181 -1.01621 -1.01337 -1.01003 -1.00921 -0.99451 -0.99360 -0.99019 -0.54936 -0.53929 -0.53417 -0.53120 -0.52908 -0.52806 -0.52326 -0.52202 -0.52025 -0.43144 -0.43035 -0.42449 -0.40762 -0.40151 -0.39246 -0.38978 -0.38544 -0.37052 -0.33184 -0.32760 -0.32699 -0.32236 -0.32214 -0.31949 -0.31661 -0.31601 -0.31301 0.00372 0.03626 0.04619 0.05242 0.07130 0.07366 0.09762 0.10267 0.10311 0.12003 0.12783 0.13144 0.13735 0.14140 0.14641 0.14918 0.15827 0.16769 0.16956 0.17283 0.18402 0.18872 0.20121 0.20365 0.21214 0.21484 0.22094 0.22233 0.22898 0.23757 0.24482 0.25251 0.26056 0.26337 0.26844 0.27415 0.27579 0.28090 0.28439 0.28974 0.29389 0.29806 0.30422 0.31223 0.33132 0.34608 0.37988 0.41242 0.41542 0.42434 0.46194 0.46364 0.47599 0.49903 0.49982 0.51063 0.52566 0.54649 0.55819 0.56018 0.57339 0.57893 0.59160 0.59868 0.61030 0.61731 0.62039 0.64170 0.64274 0.66315 0.67027 0.69099 0.93089 0.94139 0.96669 0.97331 0.97765 0.98964 1.00155 1.00979 1.01681 1.02282 1.03708 1.04367 1.05766 1.06036 1.06714 1.07276 1.07401 1.08024 1.08362 1.09156 1.10716 1.11333 1.12406 1.12953 1.13648 1.14916 1.16127 1.21767 1.23895 1.24499 1.25470 1.27199 1.27899 1.28884 1.29830 1.30469 1.31514 1.32546 1.33342 1.34605 1.36981 1.37512 1.39393 1.41074 1.41841 1.42606 1.43217 1.44420 1.47125 1.48504 1.49522 1.51422 1.52179 1.54235 1.58396 1.58670 1.60348 1.61311 1.62491 1.64682 1.66006 1.68392 1.71220 1.71488 1.73075 1.75151 1.76308 1.77743 1.79257 1.81279 1.83206 1.85339 2.02440 2.02758 2.03009 2.03711 2.04768 2.05229 2.25103 2.26032 2.27666 2.30731 2.31291 2.31655 2.34399 2.35699 2.37384 2.42146 2.43693 2.46130 2.56720 2.57521 2.59029 2.59600 2.59880 2.62039 2.68553 2.69901 2.71016 2.72470 2.73355 2.74457 2.77666 2.78590 2.79132 2.81293 2.84258 2.85284 3.06612 3.07116 3.07976 3.08803 3.09401 3.09935 3.10311 3.10712 3.12051 3.13205 3.13696 3.14260 3.15357 3.16341 3.16950 3.18863 3.19338 3.20572 3.29165 3.29355 3.30349 3.31830 3.32315 3.33165 3.34911 3.35433 3.36605 3.68437 3.69759 3.69887 3.70966 3.72185 3.72476 3.74487 3.76003 3.76984 3.89953 3.90569 3.91414 3.91650 3.92941 3.93093 3.93702 3.94918 3.95762 5.00181 5.00857 5.01699 5.02393 5.04283 5.05048 5.06025 5.06304 5.08208 5.35634 5.37247 5.39205 5.41013 5.43305 5.44605 5.47161 5.48464 5.49438 5.64282 5.65412 5.65485 5.67318 5.68000 5.68754 5.73643 5.74190 5.74651 49.87400 49.88106 49.89042 49.90707 49.92144 49.92934 49.94114 49.95278 49.97323 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 -0.732291 0.335636 0.406690 0.382879 0.316571 0.387581 -0.738500 0.334215 -0.746413 0.412236 0.397468 0.312357 -0.741699 0.418112 -0.716601 0.341911 -0.783269 0.409097 -0.708176 0.312846 0.388269 -0.774795 0.402000 0.376495 -0.786447 0.399697 0.394134 -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 0.010034 -0.006818 -0.021820 -0.007016 0.008188 0.013409 -0.007061 0.003699 0.007384 0.00000 1.31935958e+00 -2.46688234e-01 -3.99223282e-01 1.00158625e+02 7.19395639e-01 9.95581548e+01 -8.94195476e-01 5.85893632e-01 9.72685056e+01 -11.3089 -7.1911 -0.0010 0.0008 0.0013 10.9708 24.5052 30.3890 41.7953 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 23.4958 29.7434 41.4567 44.2719 58.3232 62.0379 76.5809 79.0354 89.6759 176.8080 183.2245 195.7677 197.1862 203.5358 210.8827 214.0024 219.8254 221.9323 230.4881 238.8269 245.1050 248.5097 260.5253 275.5234 293.5158 296.6186 313.1461 370.6062 400.3433 420.8793 444.4300 475.0312 507.6844 559.8856 567.7402 605.7381 632.2975 642.1774 672.1037 696.2298 716.1451 740.4608 755.0287 770.5729 781.3734 843.4094 901.5536 906.7410 1600.8366 1602.0153 1610.4206 1620.6425 1623.9396 1627.7916 1647.5811 1651.4264 1657.5772 3224.2264 3265.3955 3315.2669 3407.8872 3413.4516 3449.0471 3462.9154 3471.9937 3491.7761 3512.1907 3513.8257 3536.3816 3826.2275 3827.4752 3828.3074 3829.7656 3831.1632 3831.8505 5.3281 4.8401 5.2873 4.8951 5.8106 6.2438 6.8556 7.4378 7.2319 5.6686 4.8304 5.6341 5.9850 5.1899 3.1989 4.6469 3.3857 3.2874 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0.000007084 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:-.3236,.6156,1.9623;-.3061,.9377,2.8722;.5982,.7255,1.6168;-1.0908,1.6728,.7397;2.0631,-3.0206,.8046;-1.1843,.8392,-1.3232;1.4655,-.7598,-1.337;1.9945,-.7747,-2.1439;-2.5891,-1.8934,-.6801;-2.0332,-2.0007,.1298;.5567,-.4631,-1.6027;-2.5253,-2.7384,-1.142;1.2935,-3.0177,.2223;1.4169,-2.2372,-.3632;-1.2933,2.1783,-.0799;-2.1336,2.6261,.0774;-1.048,.0675,-1.91;-1.6184,-.6356,-1.5281;1.1711,3.4269,-.3207;1.4066,3.4882,-1.2545;.2488,3.0926,-.3106;-.9772,-2.0712,1.5269;-.1579,-2.4361,1.1276;-.7581,-1.1386,1.7317;2.0845,.9868,.7385;1.951,.3685,-.0108;1.8778,1.8681,.3623; 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:-.3236,.6156,1.9623;-.3061,.9377,2.8722;.5982,.7255,1.6168;-1.0908,1.6728,.7397;2.0631,-3.0206,.8046;-1.1843,.8392,-1.3232;1.4655,-.7599,-1.337;1.9945,-.7747,-2.1439;-2.5891,-1.8934,-.6801;-2.0332,-2.0007,.1298;.5567,-.4631,-1.6027;-2.5253,-2.7384,-1.142;1.2935,-3.0177,.2223;1.4169,-2.2372,-.3632;-1.2933,2.1783,-.0799;-2.1336,2.6261,.0774;-1.048,.0675,-1.91;-1.6184,-.6356,-1.5281;1.1711,3.4269,-.3207;1.4066,3.4882,-1.2545;.2488,3.0926,-.3106;-.9772,-2.0712,1.5269;-.1579,-2.4361,1.1276;-.7581,-1.1386,1.7317;2.0844,.9868,.7385;1.951,.3685,-.0108;1.8778,1.8681,.3623; 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 CONF112 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 45 599.2298358773 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) -0.0247548910 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965398 0.000000 0.990544 1.561675 0.000000 1.789066 2.388177 2.125844 0.000000 4.500895 5.055255 4.103455 5.654938 0.000000 3.403690 4.287443 3.440050 2.226950 5.474566 0.000000 3.997272 4.872142 3.418119 4.094533 3.170873 3.094976 0.000000 4.916086 5.778151 4.282946 4.881067 3.707146 3.658340 0.965017 0.000000 4.290599 5.083829 4.721531 4.120483 5.011713 3.139088 4.261014 4.940054 0.000000 3.622888 4.374610 4.070278 3.841168 4.274856 3.301014 3.991484 4.784929 0.988183 0.000000 3.827224 4.767744 3.432167 3.572573 3.821613 2.192114 0.992272 1.567623 3.576684 3.474611 0.000000 5.072776 5.878089 5.419000 5.005713 4.992189 3.824896 4.458580 5.028789 0.965132 1.550476 3.858407 0.000000 4.340940 5.022572 4.054607 5.287092 0.965093 4.837746 2.749329 3.334923 4.141583 3.479860 3.224770 4.064765 0.000000 4.071298 4.849350 3.656225 4.774157 1.547581 4.141503 1.770069 2.375659 4.033178 3.493112 2.328843 4.049516 0.983473 0.000000 2.748207 3.350866 2.926974 0.984024 6.251037 1.830524 4.221869 4.877531 4.314798 4.249116 3.566311 5.178713 5.812157 5.188608 0.000000 3.297092 3.741808 3.666721 1.560448 7.072879 2.460870 5.139954 5.791501 4.605081 4.628163 4.427637 5.515227 6.604443 6.037520 0.965090 0.000000 3.977434 4.917048 3.947351 3.098408 5.155984 0.979031 2.707509 3.165587 2.780802 3.067415 1.717856 3.262677 4.421287 3.712136 2.804467 3.416876 0.000000 3.927410 4.853834 4.081200 3.278721 4.968182 1.550913 3.092324 3.667686 1.800963 2.187299 2.183177 2.322324 4.149384 3.624242 3.181303 3.671730 0.982628 0.000000 3.917836 4.309615 3.373367 3.052445 6.605403 3.639968 4.318377 4.653531 6.524837 6.318930 4.141668 7.235207 6.468585 5.669537 2.773187 3.423624 4.328512 5.073738 0.000000 4.646864 5.144748 4.065782 3.675559 6.858173 3.706070 4.249230 4.394132 6.727324 6.623912 4.056661 7.364937 6.672347 5.794311 3.222659 3.879550 4.260973 5.121614 0.965051 0.000000 3.410121 3.883490 3.072446 2.216621 6.473443 2.856056 4.168345 4.622155 5.748908 5.598454 3.795716 6.510509 6.221804 5.456488 1.807601 2.458512 3.659385 4.343723 0.981071 1.545350 0.000000 2.799220 3.363573 3.211128 3.827543 3.265840 4.078759 3.985985 4.897651 2.738715 1.752673 3.838322 3.156719 2.784547 3.054719 4.554087 5.050046 4.048645 3.435856 6.185269 6.657732 5.616395 0.000000 3.168128 3.801054 3.287353 4.231277 2.319175 4.217530 3.394060 4.254008 3.077803 2.168340 3.443510 3.293493 1.806794 2.177625 4.903023 5.534631 4.035793 3.525296 6.183725 6.574147 5.727133 0.981688 0.000000 1.821854 2.411622 2.308154 2.999781 3.515695 3.664138 3.808544 4.767639 3.120732 2.221498 3.647361 3.733721 3.165211 3.213419 3.817072 4.336096 3.847238 3.408755 5.364504 5.916998 4.804969 0.979646 1.551992 0.000000 2.726589 3.204677 1.746049 3.248464 4.008004 3.867477 2.782407 3.379288 5.670094 5.123525 3.149246 6.217973 4.114443 3.471826 3.674053 4.573446 4.203833 4.634737 2.812440 3.269289 2.983987 4.398479 4.110492 3.685658 0.000000 3.021315 3.705493 2.146361 3.393683 3.487591 3.431386 1.807666 2.420523 5.116318 4.637526 2.273735 5.565037 3.457340 2.683090 3.715636 4.667872 3.562551 4.006383 3.171425 3.402268 3.226129 4.109873 3.689112 3.556305 0.980640 0.000000 2.995822 3.454668 2.125266 2.998814 4.912167 3.643665 3.156591 3.644104 5.931995 5.506122 3.322875 6.547515 4.922668 4.194323 3.216786 4.092329 4.118998 4.697400 1.842693 2.336807 2.146048 5.002536 4.822476 4.226544 0.980264 1.547104 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:.5065,.1049,2.0184;.7992,.0045,2.9328;.8532,-.686,1.5332;1.3682,1.3106,1.0162;-2.3828,-2.8479,.232;.5911,1.5646,-1.0552;-.2904,-1.3481,-1.6192;-.1512,-1.7126,-2.5018;-2.4223,2.1264,-.3785;-2.4073,1.426,.3185;-.2247,-.3621,-1.7092;-3.212,1.9426,-.902;-2.5584,-2.0097,-.213;-1.7571,-1.8337,-.7554;1.8275,1.7724,.2785;2.0457,2.6544,.6037;-.1063,1.3517,-1.7085;-.9397,1.657,-1.2868;3.6607,-.2318,-.281;3.8032,-.2753,-1.2345;3.1054,.5648,-.1411;-2.2462,.1533,1.5127;-2.3833,-.6455,.9587;-1.2941,.1343,1.7423;1.5019,-1.8836,.4406;.8893,-1.7732,-.3172;2.3124,-1.4056,.1658; 0.8784142 0.5670851 0.5027654 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.24D-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 -688.327260359122 -688.327260359 1 6.859626684608e+02 -2.825878511181e+03 8.523728164568e+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. PT76.200S Sat Oct 1 15:08:59 2022 -19.13212 -19.13013 -19.12859 -19.12372 -19.12242 -19.12009 -19.11345 -19.11290 -19.11096 -1.02990 -1.02181 -1.01621 -1.01337 -1.01003 -1.00921 -0.99451 -0.99360 -0.99019 -0.54936 -0.53929 -0.53417 -0.53120 -0.52908 -0.52806 -0.52326 -0.52202 -0.52025 -0.43144 -0.43035 -0.42449 -0.40762 -0.40151 -0.39246 -0.38978 -0.38544 -0.37052 -0.33184 -0.32760 -0.32699 -0.32236 -0.32214 -0.31949 -0.31661 -0.31601 -0.31301 0.00372 0.03626 0.04619 0.05242 0.07130 0.07366 0.09762 0.10267 0.10311 0.12003 0.12783 0.13144 0.13735 0.14140 0.14641 0.14918 0.15827 0.16769 0.16956 0.17283 0.18402 0.18872 0.20121 0.20365 0.21214 0.21484 0.22094 0.22233 0.22898 0.23757 0.24482 0.25251 0.26056 0.26337 0.26844 0.27415 0.27579 0.28090 0.28439 0.28974 0.29389 0.29806 0.30422 0.31223 0.33132 0.34608 0.37988 0.41242 0.41542 0.42434 0.46194 0.46364 0.47599 0.49903 0.49982 0.51063 0.52566 0.54649 0.55819 0.56018 0.57339 0.57893 0.59160 0.59868 0.61030 0.61731 0.62039 0.64170 0.64274 0.66315 0.67027 0.69099 0.93089 0.94139 0.96669 0.97331 0.97765 0.98964 1.00155 1.00979 1.01681 1.02282 1.03708 1.04367 1.05766 1.06036 1.06714 1.07276 1.07401 1.08024 1.08362 1.09156 1.10716 1.11333 1.12406 1.12953 1.13648 1.14916 1.16127 1.21767 1.23895 1.24499 1.25470 1.27199 1.27899 1.28884 1.29830 1.30469 1.31514 1.32546 1.33342 1.34605 1.36981 1.37512 1.39393 1.41074 1.41841 1.42606 1.43217 1.44420 1.47125 1.48504 1.49522 1.51422 1.52179 1.54235 1.58396 1.58670 1.60348 1.61311 1.62491 1.64682 1.66006 1.68392 1.71220 1.71488 1.73075 1.75151 1.76308 1.77743 1.79257 1.81279 1.83206 1.85339 2.02440 2.02758 2.03009 2.03711 2.04768 2.05229 2.25103 2.26032 2.27666 2.30731 2.31291 2.31655 2.34399 2.35699 2.37384 2.42146 2.43693 2.46130 2.56720 2.57521 2.59029 2.59600 2.59880 2.62039 2.68553 2.69901 2.71016 2.72470 2.73355 2.74457 2.77666 2.78590 2.79132 2.81293 2.84258 2.85284 3.06612 3.07116 3.07976 3.08803 3.09401 3.09935 3.10311 3.10712 3.12051 3.13205 3.13696 3.14260 3.15357 3.16341 3.16950 3.18863 3.19338 3.20572 3.29165 3.29355 3.30349 3.31830 3.32315 3.33165 3.34911 3.35433 3.36605 3.68437 3.69759 3.69887 3.70966 3.72185 3.72476 3.74487 3.76003 3.76984 3.89953 3.90569 3.91414 3.91650 3.92941 3.93093 3.93702 3.94918 3.95762 5.00181 5.00857 5.01699 5.02393 5.04283 5.05048 5.06025 5.06304 5.08208 5.35634 5.37247 5.39205 5.41013 5.43305 5.44605 5.47161 5.48464 5.49438 5.64282 5.65412 5.65485 5.67318 5.68000 5.68754 5.73643 5.74190 5.74651 49.87400 49.88106 49.89042 49.90707 49.92144 49.92934 49.94114 49.95278 49.97323 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 -0.732291 0.335636 0.406690 0.382879 0.316571 0.387581 -0.738500 0.334215 -0.746413 0.412236 0.397468 0.312357 -0.741699 0.418112 -0.716601 0.341911 -0.783269 0.409097 -0.708176 0.312846 0.388269 -0.774795 0.402000 0.376495 -0.786447 0.399697 0.394134 -0.00000 3.3535 -0.6270 -1.0147 3.5593 -73.8143 -61.3983 -51.7715 12.0630 3.5640 8.3108 -11.4863 0.9298 10.5565 12.0630 3.5640 8.3108 -9.7129 -9.4154 10.2698 8.6841 29.3860 -43.6192 31.5982 -20.6282 4.2962 25.5464 -1788.3607 -800.0755 -459.8160 -18.4529 -27.1155 181.9940 46.4180 55.4158 66.5847 -397.7491 -332.1460 -223.7184 -27.7231 -1.5465 -2.2618 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF112 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3272604 RMSD=5.894e-10 Dipole=0.6328261,1.1891281,-0.3826872 Quadrupole=-2.25441,-3.141493,5.3959029,-11.0900551,-6.2381415,3.0331042 PG=C01 [X(H18O9)] 0 -0.3236328019 0.6156045615 1.9622829279 0 -0.3061441993 0.9376909207 2.8721991959 0 0.5981897293 0.7254950961 1.61681862 0 -1.0907638719 1.6727985392 0.7397414486 0 2.0630513713 -3.0205547239 0.8046393324 0 -1.1843354054 0.8392011064 -1.3231849802 0 1.4655182834 -0.7598498859 -1.3369970947 0 1.9945433687 -0.7746548685 -2.1439486299 0 -2.5890850923 -1.8933708807 -0.6800656946 0 -2.0331525719 -2.0006851305 0.1298283284 0 0.5566864343 -0.4631377479 -1.6026849333 0 -2.5252781442 -2.7383517723 -1.1420354758 0 1.2934886191 -3.0177120301 0.2222574444 0 1.4168992054 -2.2371605153 -0.3631732825 0 -1.2933322325 2.1782716534 -0.0798721578 0 -2.1336366112 2.6260902807 0.0774348738 0 -1.0479870289 0.0675068488 -1.9100400084 0 -1.6183917791 -0.6355663988 -1.5280929318 0 1.1711240416 3.426887489 -0.320661013 0 1.4066480424 3.4881720397 -1.2545215501 0 0.2488259559 3.0925764664 -0.3105621662 0 -0.977150568 -2.0712093314 1.5268777442 0 -0.1579103107 -2.4360998056 1.1276145572 0 -0.7580951847 -1.1386024177 1.7317319913 0 2.0844502316 0.9868471682 0.7385177363 0 1.9510387303 0.3685100539 -0.0108261951 0 1.8777860202 1.8681490772 0.3623335109 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:-.3236,.6156,1.9623;-.3061,.9377,2.8722;.5982,.7255,1.6168;-1.0908,1.6728,.7397;2.0631,-3.0206,.8046;-1.1843,.8392,-1.3232;1.4655,-.7599,-1.337;1.9945,-.7747,-2.1439;-2.5891,-1.8934,-.6801;-2.0332,-2.0007,.1298;.5567,-.4631,-1.6027;-2.5253,-2.7384,-1.142;1.2935,-3.0177,.2223;1.4169,-2.2372,-.3632;-1.2933,2.1783,-.0799;-2.1336,2.6261,.0774;-1.048,.0675,-1.91;-1.6184,-.6356,-1.5281;1.1711,3.4269,-.3207;1.4066,3.4882,-1.2545;.2488,3.0926,-.3106;-.9772,-2.0712,1.5269;-.1579,-2.4361,1.1276;-.7581,-1.1386,1.7317;2.0844,.9868,.7385;1.951,.3685,-.0108;1.8778,1.8681,.3623; 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 CONF112 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 45 599.2298358773 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) -0.0247548910 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965398 0.000000 0.990544 1.561675 0.000000 1.789066 2.388177 2.125844 0.000000 4.500895 5.055255 4.103455 5.654938 0.000000 3.403690 4.287443 3.440050 2.226950 5.474566 0.000000 3.997272 4.872142 3.418119 4.094533 3.170873 3.094976 0.000000 4.916086 5.778151 4.282946 4.881067 3.707146 3.658340 0.965017 0.000000 4.290599 5.083829 4.721531 4.120483 5.011713 3.139088 4.261014 4.940054 0.000000 3.622888 4.374610 4.070278 3.841168 4.274856 3.301014 3.991484 4.784929 0.988183 0.000000 3.827224 4.767744 3.432167 3.572573 3.821613 2.192114 0.992272 1.567623 3.576684 3.474611 0.000000 5.072776 5.878089 5.419000 5.005713 4.992189 3.824896 4.458580 5.028789 0.965132 1.550476 3.858407 0.000000 4.340940 5.022572 4.054607 5.287092 0.965093 4.837746 2.749329 3.334923 4.141583 3.479860 3.224770 4.064765 0.000000 4.071298 4.849350 3.656225 4.774157 1.547581 4.141503 1.770069 2.375659 4.033178 3.493112 2.328843 4.049516 0.983473 0.000000 2.748207 3.350866 2.926974 0.984024 6.251037 1.830524 4.221869 4.877531 4.314798 4.249116 3.566311 5.178713 5.812157 5.188608 0.000000 3.297092 3.741808 3.666721 1.560448 7.072879 2.460870 5.139954 5.791501 4.605081 4.628163 4.427637 5.515227 6.604443 6.037520 0.965090 0.000000 3.977434 4.917048 3.947351 3.098408 5.155984 0.979031 2.707509 3.165587 2.780802 3.067415 1.717856 3.262677 4.421287 3.712136 2.804467 3.416876 0.000000 3.927410 4.853834 4.081200 3.278721 4.968182 1.550913 3.092324 3.667686 1.800963 2.187299 2.183177 2.322324 4.149384 3.624242 3.181303 3.671730 0.982628 0.000000 3.917836 4.309615 3.373367 3.052445 6.605403 3.639968 4.318377 4.653531 6.524837 6.318930 4.141668 7.235207 6.468585 5.669537 2.773187 3.423624 4.328512 5.073738 0.000000 4.646864 5.144748 4.065782 3.675559 6.858173 3.706070 4.249230 4.394132 6.727324 6.623912 4.056661 7.364937 6.672347 5.794311 3.222659 3.879550 4.260973 5.121614 0.965051 0.000000 3.410121 3.883490 3.072446 2.216621 6.473443 2.856056 4.168345 4.622155 5.748908 5.598454 3.795716 6.510509 6.221804 5.456488 1.807601 2.458512 3.659385 4.343723 0.981071 1.545350 0.000000 2.799220 3.363573 3.211128 3.827543 3.265840 4.078759 3.985985 4.897651 2.738715 1.752673 3.838322 3.156719 2.784547 3.054719 4.554087 5.050046 4.048645 3.435856 6.185269 6.657732 5.616395 0.000000 3.168128 3.801054 3.287353 4.231277 2.319175 4.217530 3.394060 4.254008 3.077803 2.168340 3.443510 3.293493 1.806794 2.177625 4.903023 5.534631 4.035793 3.525296 6.183725 6.574147 5.727133 0.981688 0.000000 1.821854 2.411622 2.308154 2.999781 3.515695 3.664138 3.808544 4.767639 3.120732 2.221498 3.647361 3.733721 3.165211 3.213419 3.817072 4.336096 3.847238 3.408755 5.364504 5.916998 4.804969 0.979646 1.551992 0.000000 2.726589 3.204677 1.746049 3.248464 4.008004 3.867477 2.782407 3.379288 5.670094 5.123525 3.149246 6.217973 4.114443 3.471826 3.674053 4.573446 4.203833 4.634737 2.812440 3.269289 2.983987 4.398479 4.110492 3.685658 0.000000 3.021315 3.705493 2.146361 3.393683 3.487591 3.431386 1.807666 2.420523 5.116318 4.637526 2.273735 5.565037 3.457340 2.683090 3.715636 4.667872 3.562551 4.006383 3.171425 3.402268 3.226129 4.109873 3.689112 3.556305 0.980640 0.000000 2.995822 3.454668 2.125266 2.998814 4.912167 3.643665 3.156591 3.644104 5.931995 5.506122 3.322875 6.547515 4.922668 4.194323 3.216786 4.092329 4.118998 4.697400 1.842693 2.336807 2.146048 5.002536 4.822476 4.226544 0.980264 1.547104 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:.5065,.1049,2.0184;.7992,.0045,2.9328;.8532,-.686,1.5332;1.3682,1.3106,1.0162;-2.3828,-2.8479,.232;.5911,1.5646,-1.0552;-.2904,-1.3481,-1.6192;-.1512,-1.7126,-2.5018;-2.4223,2.1264,-.3785;-2.4073,1.426,.3185;-.2247,-.3621,-1.7092;-3.212,1.9426,-.902;-2.5584,-2.0097,-.213;-1.7571,-1.8337,-.7554;1.8275,1.7724,.2785;2.0457,2.6544,.6037;-.1063,1.3517,-1.7085;-.9397,1.657,-1.2868;3.6607,-.2318,-.281;3.8032,-.2753,-1.2345;3.1054,.5648,-.1411;-2.2462,.1533,1.5127;-2.3833,-.6455,.9587;-1.2941,.1343,1.7423;1.5019,-1.8836,.4406;.8893,-1.7732,-.3172;2.3124,-1.4056,.1658; 0.8784142 0.5670851 0.5027654 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.24D-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 -688.327260359122 -688.327260359 1 6.859626684608e+02 -2.825878511181e+03 8.523728164568e+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 7.7827 159.31 0.0168 0.000 45 46 0.68088 45 47 0.11411 -688.041252031 2 Singlet-A 7.8318 158.31 0.0521 0.000 44 46 0.67678 3 Singlet-A 7.8530 157.88 0.0373 0.000 43 46 0.68114 4 Singlet-A 7.9241 156.46 0.0161 0.000 42 46 0.65895 42 47 0.15518 5 Singlet-A 7.9942 155.09 0.0715 0.000 39 46 -0.10191 40 46 0.36846 40 47 -0.10279 41 46 0.53417 41 47 -0.15835 6 Singlet-A 8.0148 154.69 0.1161 0.000 38 46 0.16583 40 46 0.52376 41 46 -0.36712 7 Singlet-A 8.0840 153.37 0.0298 0.000 39 46 0.66053 41 46 0.10458 8 Singlet-A 8.1119 152.84 0.0851 0.000 38 46 0.64899 40 46 -0.15108 9 Singlet-A 8.2259 150.72 0.2076 0.000 37 46 0.67250 37 47 -0.10522 10 Singlet-A 8.7393 141.87 0.0155 0.000 44 47 0.10621 45 46 -0.13861 45 47 0.59388 45 48 0.14659 45 49 -0.10012 45 50 0.11265 11 Singlet-A 8.8303 140.41 0.0111 0.000 41 46 0.10888 41 47 0.10450 43 47 0.33639 44 47 0.55366 12 Singlet-A 8.8409 140.24 0.0221 0.000 42 47 -0.12583 43 47 0.51567 44 47 -0.31685 45 47 0.22119 13 Singlet-A 8.8629 139.89 0.0118 0.000 40 46 0.14494 40 48 0.11614 41 47 0.13915 42 46 -0.16953 42 47 0.55140 42 48 -0.13996 42 51 0.12926 43 47 0.11192 14 Singlet-A 8.9002 139.30 0.0197 0.000 40 47 0.39986 41 46 0.11515 41 47 -0.17277 42 47 0.14410 42 48 0.14830 43 47 0.13035 44 47 -0.19078 45 47 -0.21202 45 48 0.25551 15 Singlet-A 8.9192 139.01 0.0095 0.000 40 46 0.10553 40 47 0.27853 41 46 0.13779 41 47 0.47943 41 48 0.11030 43 47 -0.22564 43 48 0.12150 16 Singlet-A 9.0205 137.45 0.0194 0.000 40 47 -0.19131 41 47 0.15805 42 48 -0.11566 44 48 -0.13978 45 48 0.58684 17 Singlet-A 9.0571 136.89 0.0039 0.000 36 46 -0.10303 40 47 -0.15373 43 48 -0.30474 44 48 0.54538 18 Singlet-A 9.0934 136.35 0.0133 0.000 39 46 0.10664 39 47 0.42201 39 48 -0.13294 41 48 0.10624 43 48 -0.41581 44 48 -0.11773 44 49 -0.10629 19 Singlet-A 9.1180 135.98 0.0229 0.000 37 47 0.12616 39 47 0.38565 41 47 -0.16453 43 48 0.35541 43 49 0.10575 44 48 0.25345 44 49 0.15192 20 Singlet-A 9.1354 135.72 0.0150 0.000 36 46 0.18752 37 47 0.16779 38 46 -0.10469 38 47 0.44781 38 48 -0.23692 45 49 -0.28491 PT3568.400S Sat Oct 1 15:16:27 2022 -19.13212 -19.13013 -19.12859 -19.12372 -19.12242 -19.12009 -19.11345 -19.11290 -19.11096 -1.02990 -1.02181 -1.01621 -1.01337 -1.01003 -1.00921 -0.99451 -0.99360 -0.99019 -0.54936 -0.53929 -0.53417 -0.53120 -0.52908 -0.52806 -0.52326 -0.52202 -0.52025 -0.43144 -0.43035 -0.42449 -0.40762 -0.40151 -0.39246 -0.38978 -0.38544 -0.37052 -0.33184 -0.32760 -0.32699 -0.32236 -0.32214 -0.31949 -0.31661 -0.31601 -0.31301 0.00372 0.03626 0.04619 0.05242 0.07130 0.07366 0.09762 0.10267 0.10311 0.12003 0.12783 0.13144 0.13735 0.14140 0.14641 0.14918 0.15827 0.16769 0.16956 0.17283 0.18402 0.18872 0.20121 0.20365 0.21214 0.21484 0.22094 0.22233 0.22898 0.23757 0.24482 0.25251 0.26056 0.26337 0.26844 0.27415 0.27579 0.28090 0.28439 0.28974 0.29389 0.29806 0.30422 0.31223 0.33132 0.34608 0.37988 0.41242 0.41542 0.42434 0.46194 0.46364 0.47599 0.49903 0.49982 0.51063 0.52566 0.54649 0.55819 0.56018 0.57339 0.57893 0.59160 0.59868 0.61030 0.61731 0.62039 0.64170 0.64274 0.66315 0.67027 0.69099 0.93089 0.94139 0.96669 0.97331 0.97765 0.98964 1.00155 1.00979 1.01681 1.02282 1.03708 1.04367 1.05766 1.06036 1.06714 1.07276 1.07401 1.08024 1.08362 1.09156 1.10716 1.11333 1.12406 1.12953 1.13648 1.14916 1.16127 1.21767 1.23895 1.24499 1.25470 1.27199 1.27899 1.28884 1.29830 1.30469 1.31514 1.32546 1.33342 1.34605 1.36981 1.37512 1.39393 1.41074 1.41841 1.42606 1.43217 1.44420 1.47125 1.48504 1.49522 1.51422 1.52179 1.54235 1.58396 1.58670 1.60348 1.61311 1.62491 1.64682 1.66006 1.68392 1.71220 1.71488 1.73075 1.75151 1.76308 1.77743 1.79257 1.81279 1.83206 1.85339 2.02440 2.02758 2.03009 2.03711 2.04768 2.05229 2.25103 2.26032 2.27666 2.30731 2.31291 2.31655 2.34399 2.35699 2.37384 2.42146 2.43693 2.46130 2.56720 2.57521 2.59029 2.59600 2.59880 2.62039 2.68553 2.69901 2.71016 2.72470 2.73355 2.74457 2.77666 2.78590 2.79132 2.81293 2.84258 2.85284 3.06612 3.07116 3.07976 3.08803 3.09401 3.09935 3.10311 3.10712 3.12051 3.13205 3.13696 3.14260 3.15357 3.16341 3.16950 3.18863 3.19338 3.20572 3.29165 3.29355 3.30349 3.31830 3.32315 3.33165 3.34911 3.35433 3.36605 3.68437 3.69759 3.69887 3.70966 3.72185 3.72476 3.74487 3.76003 3.76984 3.89953 3.90569 3.91414 3.91650 3.92941 3.93093 3.93702 3.94918 3.95762 5.00181 5.00857 5.01699 5.02393 5.04283 5.05048 5.06025 5.06304 5.08208 5.35634 5.37247 5.39205 5.41013 5.43305 5.44605 5.47161 5.48464 5.49438 5.64282 5.65412 5.65485 5.67318 5.68000 5.68754 5.73643 5.74190 5.74651 49.87400 49.88106 49.89042 49.90707 49.92144 49.92934 49.94114 49.95278 49.97323 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 -0.732291 0.335636 0.406690 0.382879 0.316571 0.387581 -0.738500 0.334215 -0.746413 0.412236 0.397468 0.312357 -0.741699 0.418112 -0.716601 0.341911 -0.783269 0.409097 -0.708176 0.312846 0.388269 -0.774795 0.402000 0.376495 -0.786447 0.399697 0.394134 -0.00000 3.3535 -0.6270 -1.0147 3.5593 -73.8143 -61.3983 -51.7715 12.0630 3.5640 8.3108 -11.4863 0.9298 10.5565 12.0630 3.5640 8.3108 -9.7129 -9.4154 10.2698 8.6841 29.3860 -43.6192 31.5982 -20.6282 4.2962 25.5464 -1788.3607 -800.0755 -459.8160 -18.4529 -27.1155 181.9940 46.4180 55.4158 66.5847 -397.7491 -332.1460 -223.7184 -27.7231 -1.5465 -2.2618 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF112 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3272604 RMSD=5.894e-10 PG=C01 [X(H18O9)] 0 -0.3236328019 0.6156045615 1.9622829279 0 -0.3061441993 0.9376909207 2.8721991959 0 0.5981897293 0.7254950961 1.61681862 0 -1.0907638719 1.6727985392 0.7397414486 0 2.0630513713 -3.0205547239 0.8046393324 0 -1.1843354054 0.8392011064 -1.3231849802 0 1.4655182834 -0.7598498859 -1.3369970947 0 1.9945433687 -0.7746548685 -2.1439486299 0 -2.5890850923 -1.8933708807 -0.6800656946 0 -2.0331525719 -2.0006851305 0.1298283284 0 0.5566864343 -0.4631377479 -1.6026849333 0 -2.5252781442 -2.7383517723 -1.1420354758 0 1.2934886191 -3.0177120301 0.2222574444 0 1.4168992054 -2.2371605153 -0.3631732825 0 -1.2933322325 2.1782716534 -0.0798721578 0 -2.1336366112 2.6260902807 0.0774348738 0 -1.0479870289 0.0675068488 -1.9100400084 0 -1.6183917791 -0.6355663988 -1.5280929318 0 1.1711240416 3.426887489 -0.320661013 0 1.4066480424 3.4881720397 -1.2545215501 0 0.2488259559 3.0925764664 -0.3105621662 0 -0.977150568 -2.0712093314 1.5268777442 0 -0.1579103107 -2.4360998056 1.1276145572 0 -0.7580951847 -1.1386024177 1.7317319913 0 2.0844502316 0.9868471682 0.7385177363 0 1.9510387303 0.3685100539 -0.0108261951 0 1.8777860202 1.8681490772 0.3623335109 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:-.3236,.6156,1.9623;-.3061,.9377,2.8722;.5982,.7255,1.6168;-1.0908,1.6728,.7397;2.0631,-3.0206,.8046;-1.1843,.8392,-1.3232;1.4655,-.7599,-1.337;1.9945,-.7747,-2.1439;-2.5891,-1.8934,-.6801;-2.0332,-2.0007,.1298;.5567,-.4631,-1.6027;-2.5253,-2.7384,-1.142;1.2935,-3.0177,.2223;1.4169,-2.2372,-.3632;-1.2933,2.1783,-.0799;-2.1336,2.6261,.0774;-1.048,.0675,-1.91;-1.6184,-.6356,-1.5281;1.1711,3.4269,-.3207;1.4066,3.4882,-1.2545;.2488,3.0926,-.3106;-.9772,-2.0712,1.5269;-.1579,-2.4361,1.1276;-.7581,-1.1386,1.7317;2.0844,.9868,.7385;1.951,.3685,-.0108;1.8778,1.8681,.3623; 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 CONF112 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 45 599.2298358773 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) -0.0247548910 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965398 0.000000 0.990544 1.561675 0.000000 1.789066 2.388177 2.125844 0.000000 4.500895 5.055255 4.103455 5.654938 0.000000 3.403690 4.287443 3.440050 2.226950 5.474566 0.000000 3.997272 4.872142 3.418119 4.094533 3.170873 3.094976 0.000000 4.916086 5.778151 4.282946 4.881067 3.707146 3.658340 0.965017 0.000000 4.290599 5.083829 4.721531 4.120483 5.011713 3.139088 4.261014 4.940054 0.000000 3.622888 4.374610 4.070278 3.841168 4.274856 3.301014 3.991484 4.784929 0.988183 0.000000 3.827224 4.767744 3.432167 3.572573 3.821613 2.192114 0.992272 1.567623 3.576684 3.474611 0.000000 5.072776 5.878089 5.419000 5.005713 4.992189 3.824896 4.458580 5.028789 0.965132 1.550476 3.858407 0.000000 4.340940 5.022572 4.054607 5.287092 0.965093 4.837746 2.749329 3.334923 4.141583 3.479860 3.224770 4.064765 0.000000 4.071298 4.849350 3.656225 4.774157 1.547581 4.141503 1.770069 2.375659 4.033178 3.493112 2.328843 4.049516 0.983473 0.000000 2.748207 3.350866 2.926974 0.984024 6.251037 1.830524 4.221869 4.877531 4.314798 4.249116 3.566311 5.178713 5.812157 5.188608 0.000000 3.297092 3.741808 3.666721 1.560448 7.072879 2.460870 5.139954 5.791501 4.605081 4.628163 4.427637 5.515227 6.604443 6.037520 0.965090 0.000000 3.977434 4.917048 3.947351 3.098408 5.155984 0.979031 2.707509 3.165587 2.780802 3.067415 1.717856 3.262677 4.421287 3.712136 2.804467 3.416876 0.000000 3.927410 4.853834 4.081200 3.278721 4.968182 1.550913 3.092324 3.667686 1.800963 2.187299 2.183177 2.322324 4.149384 3.624242 3.181303 3.671730 0.982628 0.000000 3.917836 4.309615 3.373367 3.052445 6.605403 3.639968 4.318377 4.653531 6.524837 6.318930 4.141668 7.235207 6.468585 5.669537 2.773187 3.423624 4.328512 5.073738 0.000000 4.646864 5.144748 4.065782 3.675559 6.858173 3.706070 4.249230 4.394132 6.727324 6.623912 4.056661 7.364937 6.672347 5.794311 3.222659 3.879550 4.260973 5.121614 0.965051 0.000000 3.410121 3.883490 3.072446 2.216621 6.473443 2.856056 4.168345 4.622155 5.748908 5.598454 3.795716 6.510509 6.221804 5.456488 1.807601 2.458512 3.659385 4.343723 0.981071 1.545350 0.000000 2.799220 3.363573 3.211128 3.827543 3.265840 4.078759 3.985985 4.897651 2.738715 1.752673 3.838322 3.156719 2.784547 3.054719 4.554087 5.050046 4.048645 3.435856 6.185269 6.657732 5.616395 0.000000 3.168128 3.801054 3.287353 4.231277 2.319175 4.217530 3.394060 4.254008 3.077803 2.168340 3.443510 3.293493 1.806794 2.177625 4.903023 5.534631 4.035793 3.525296 6.183725 6.574147 5.727133 0.981688 0.000000 1.821854 2.411622 2.308154 2.999781 3.515695 3.664138 3.808544 4.767639 3.120732 2.221498 3.647361 3.733721 3.165211 3.213419 3.817072 4.336096 3.847238 3.408755 5.364504 5.916998 4.804969 0.979646 1.551992 0.000000 2.726589 3.204677 1.746049 3.248464 4.008004 3.867477 2.782407 3.379288 5.670094 5.123525 3.149246 6.217973 4.114443 3.471826 3.674053 4.573446 4.203833 4.634737 2.812440 3.269289 2.983987 4.398479 4.110492 3.685658 0.000000 3.021315 3.705493 2.146361 3.393683 3.487591 3.431386 1.807666 2.420523 5.116318 4.637526 2.273735 5.565037 3.457340 2.683090 3.715636 4.667872 3.562551 4.006383 3.171425 3.402268 3.226129 4.109873 3.689112 3.556305 0.980640 0.000000 2.995822 3.454668 2.125266 2.998814 4.912167 3.643665 3.156591 3.644104 5.931995 5.506122 3.322875 6.547515 4.922668 4.194323 3.216786 4.092329 4.118998 4.697400 1.842693 2.336807 2.146048 5.002536 4.822476 4.226544 0.980264 1.547104 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:.5065,.1049,2.0184;.7992,.0045,2.9328;.8532,-.686,1.5332;1.3682,1.3106,1.0162;-2.3828,-2.8479,.232;.5911,1.5646,-1.0552;-.2904,-1.3481,-1.6192;-.1512,-1.7126,-2.5018;-2.4223,2.1264,-.3785;-2.4073,1.426,.3185;-.2247,-.3621,-1.7092;-3.212,1.9426,-.902;-2.5584,-2.0097,-.213;-1.7571,-1.8337,-.7554;1.8275,1.7724,.2785;2.0457,2.6544,.6037;-.1063,1.3517,-1.7085;-.9397,1.657,-1.2868;3.6607,-.2318,-.281;3.8032,-.2753,-1.2345;3.1054,.5648,-.1411;-2.2462,.1533,1.5127;-2.3833,-.6455,.9587;-1.2941,.1343,1.7423;1.5019,-1.8836,.4406;.8893,-1.7732,-.3172;2.3124,-1.4056,.1658; 0.8784142 0.5670851 0.5027654 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 513 RedAO= T EigKep= 1.25D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.334372631362 -688.351461482228 -0.017088850866 -688.351536804314 -0.000075322086 -688.351550952634 -0.000014148320 -688.351558636618 -0.000007683985 -688.351558693444 -0.000000056826 -688.351558706301 -0.000000012856 -688.351558706601 -0.000000000300 -688.351558707 8 6.859027003981e+02 -2.826065836562e+03 8.525958115533e+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. PT1107.300S Sat Oct 1 15:18:46 2022 -19.13185 -19.12976 -19.12824 -19.12355 -19.12226 -19.11986 -19.11327 -19.11276 -19.11085 -1.02897 -1.02091 -1.01525 -1.01231 -1.00895 -1.00815 -0.99342 -0.99257 -0.98912 -0.54832 -0.53824 -0.53303 -0.53012 -0.52799 -0.52689 -0.52224 -0.52101 -0.51918 -0.43143 -0.43039 -0.42464 -0.40779 -0.40174 -0.39268 -0.39001 -0.38557 -0.37078 -0.33202 -0.32777 -0.32713 -0.32261 -0.32236 -0.31968 -0.31686 -0.31623 -0.31327 0.00267 0.03503 0.04455 0.05062 0.06961 0.07207 0.09629 0.10130 0.10195 0.11902 0.12684 0.13006 0.13633 0.14022 0.14471 0.14729 0.15675 0.16632 0.16754 0.17101 0.18189 0.18614 0.19764 0.20025 0.20846 0.21156 0.21581 0.21838 0.22559 0.23359 0.24186 0.24723 0.25532 0.25891 0.26561 0.27006 0.27320 0.27774 0.28095 0.28614 0.29173 0.29535 0.29939 0.30743 0.32094 0.32982 0.35888 0.39891 0.40178 0.40606 0.44449 0.45095 0.46074 0.46901 0.47788 0.48976 0.50085 0.50542 0.51941 0.52342 0.53124 0.53883 0.54277 0.55815 0.56568 0.56772 0.56949 0.58019 0.58870 0.59214 0.59488 0.61151 0.62079 0.63107 0.64360 0.65740 0.66228 0.66791 0.67343 0.68825 0.70519 0.72857 0.72895 0.74476 0.75615 0.76085 0.79114 0.79616 0.80363 0.81445 0.82330 0.83324 0.84167 0.84623 0.86172 0.86232 0.86585 0.87696 0.89007 0.90012 0.90335 0.91530 0.91739 0.92243 0.92677 0.93301 0.93576 0.94610 0.95210 0.95709 0.97104 0.97805 0.98186 0.99405 1.00280 1.01023 1.01430 1.03040 1.03098 1.04577 1.04931 1.05699 1.06018 1.06530 1.07322 1.07991 1.08721 1.09225 1.09689 1.10088 1.11200 1.11850 1.12097 1.12748 1.13707 1.14743 1.15432 1.16610 1.17730 1.19435 1.20629 1.22114 1.23266 1.25126 1.25820 1.27172 1.28578 1.29208 1.30294 1.31963 1.33181 1.33515 1.33917 1.35957 1.36272 1.37420 1.39061 1.39130 1.41943 1.42186 1.45031 1.45648 1.47170 1.48095 1.50351 1.50847 1.51470 1.54516 1.55756 1.56107 1.56694 1.56949 1.59143 1.59439 1.60207 1.60643 1.62588 1.64135 1.65276 1.65453 1.67355 1.70544 1.73195 1.77545 1.78347 1.79117 1.82554 1.86187 1.87655 1.89598 1.91513 1.94551 2.01396 2.04899 2.07885 2.15844 2.16641 2.19649 2.23210 2.23838 2.24382 2.25690 2.26307 2.29199 2.30735 2.31893 2.37861 2.69434 2.70855 2.73066 2.74361 2.74450 2.75212 2.76763 2.77187 2.79588 2.80752 2.81986 2.86102 2.87930 2.88423 2.89506 2.94938 2.96146 2.98268 3.10323 3.11084 3.11926 3.13689 3.14982 3.15688 3.17888 3.18622 3.20962 3.24084 3.25195 3.25960 3.26880 3.27359 3.28298 3.30116 3.31634 3.32821 3.34582 3.35714 3.36803 3.37239 3.39591 3.40738 3.41353 3.42757 3.43657 3.45334 3.46341 3.47843 3.48274 3.49518 3.50255 3.50773 3.51686 3.52739 3.53444 3.54324 3.55369 3.55866 3.58241 3.58910 3.61586 3.63695 3.64070 3.78413 3.79720 3.83309 3.83990 3.85108 3.86287 3.94648 3.95418 3.96597 4.01661 4.02771 4.03997 4.05047 4.05831 4.06458 4.11272 4.13096 4.14681 4.15703 4.17562 4.19533 4.20479 4.21286 4.22372 4.26398 4.27196 4.28544 4.31845 4.32794 4.34143 4.35327 4.35980 4.37798 4.39073 4.39853 4.43460 4.63447 4.64000 4.64267 4.64983 4.65578 4.66272 4.75720 4.75957 4.76268 4.84167 4.84453 4.85220 4.87344 4.88015 4.88491 4.89876 4.90104 4.91164 5.01737 5.02668 5.03799 5.04326 5.04461 5.07202 5.13796 5.14147 5.15153 5.15746 5.17152 5.20482 5.21867 5.23465 5.23863 5.25657 5.26036 5.28234 5.28723 5.29209 5.30136 5.31184 5.31391 5.32011 5.32871 5.34514 5.35366 5.36014 5.37306 5.38174 5.38973 5.39416 5.39794 5.41565 5.42086 5.43327 5.44476 5.45336 5.46295 5.46833 5.47223 5.49225 5.56327 5.57442 5.57758 5.58334 5.58665 5.58712 5.59293 5.59538 5.60749 5.61622 5.61980 5.63346 5.64312 5.67268 5.68226 5.69893 5.70952 5.71867 5.73893 5.74644 5.76507 5.78050 5.80894 5.81793 5.88306 5.89662 5.91980 5.93918 5.95633 5.98909 6.92733 6.93899 6.94959 6.96172 6.96760 6.97191 6.98679 7.00063 7.00417 7.01703 7.02585 7.02916 7.06515 7.06884 7.09894 7.10899 7.12325 7.17703 14.35902 14.36989 14.37741 14.37788 14.38389 14.38478 14.38814 14.39353 14.39562 14.40416 14.40831 14.41528 14.41530 14.42580 14.42679 14.43916 14.44735 14.45578 14.46123 14.46325 14.46662 14.47775 14.48226 14.49195 14.49834 14.50206 14.50765 14.67120 14.67360 14.67672 14.68010 14.68345 14.69017 14.69148 14.70577 14.71024 15.04847 15.05353 15.05868 15.06409 15.07144 15.07244 15.07781 15.07890 15.08392 50.00267 50.01075 50.01961 50.02905 50.03877 50.05080 50.06733 50.08635 50.09707 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 -0.771463 0.294324 0.485118 0.441526 0.292626 0.430683 -0.762865 0.298933 -0.808670 0.499615 0.470553 0.291803 -0.796169 0.487388 -0.727235 0.300414 -0.879602 0.459368 -0.759326 0.286905 0.459108 -0.876416 0.458081 0.426169 -0.877219 0.442866 0.433486 -0.00000 3.2677 -0.5619 -0.9396 3.4462 -72.5802 -60.6810 -51.3211 11.5897 3.5718 8.0414 -11.0528 0.8465 10.2063 11.5897 3.5718 8.0414 -9.3715 -8.5816 9.9238 8.4886 27.7608 -41.7570 30.6405 -19.8040 4.4043 24.6437 -1761.7965 -792.7389 -455.5090 -19.2027 -24.5196 176.1389 43.8069 53.5167 65.3967 -393.7332 -330.0060 -222.3809 -27.5870 -0.7724 -3.2092 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF112 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3515587 RMSD=7.825e-09 Dipole=0.594996,1.1647347,-0.3572976 Quadrupole=-2.1929046,-3.0159151,5.2088197,-10.6706909,-6.017687,3.0329751 PG=C01 [X(H18O9)] 0 -0.3236328019 0.6156045615 1.9622829279 0 -0.3061441993 0.9376909207 2.8721991959 0 0.5981897293 0.7254950961 1.61681862 0 -1.0907638719 1.6727985392 0.7397414486 0 2.0630513713 -3.0205547239 0.8046393324 0 -1.1843354054 0.8392011064 -1.3231849802 0 1.4655182834 -0.7598498859 -1.3369970947 0 1.9945433687 -0.7746548685 -2.1439486299 0 -2.5890850923 -1.8933708807 -0.6800656946 0 -2.0331525719 -2.0006851305 0.1298283284 0 0.5566864343 -0.4631377479 -1.6026849333 0 -2.5252781442 -2.7383517723 -1.1420354758 0 1.2934886191 -3.0177120301 0.2222574444 0 1.4168992054 -2.2371605153 -0.3631732825 0 -1.2933322325 2.1782716534 -0.0798721578 0 -2.1336366112 2.6260902807 0.0774348738 0 -1.0479870289 0.0675068488 -1.9100400084 0 -1.6183917791 -0.6355663988 -1.5280929318 0 1.1711240416 3.426887489 -0.320661013 0 1.4066480424 3.4881720397 -1.2545215501 0 0.2488259559 3.0925764664 -0.3105621662 0 -0.977150568 -2.0712093314 1.5268777442 0 -0.1579103107 -2.4360998056 1.1276145572 0 -0.7580951847 -1.1386024177 1.7317319913 0 2.0844502316 0.9868471682 0.7385177363 0 1.9510387303 0.3685100539 -0.0108261951 0 1.8777860202 1.8681490772 0.3623335109