Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 9Agua-solo CONF176 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0953,-.455,-.7084;.5789,-.8964,-.0008;1.9501,-.2185,-.2805;.6224,-1.1509,-2.2482;-.0463,2.5105,.9523;-1.4751,-1.6575,-2.5869;3.242,.2634,.8008;2.6249,.3584,1.5633;-2.5103,-.1748,-.0477;-2.5072,-.743,-.8492;3.7311,-.5446,.9858;-1.9622,.5888,-.2972;.1694,2.8172,1.8575;-.6761,2.8227,2.3165;.2026,-1.4981,-3.0615;.5236,-2.4017,-3.1349;-2.4114,-1.7401,-2.2976;-2.9098,-1.2388,-2.9501;-.4746,1.7602,-.5957;.1572,1.0111,-.6997;-.3951,2.283,-1.3989;1.3381,.478,2.7426;.7203,-.1825,2.3947;.9366,1.335,2.4825;-.5191,-1.3459,1.3467;-1.3169,-.958,.9106;-.6738,-2.2946,1.3819; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211536/Gau-24636.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211536/" 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 CONF176 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 3 4 5 5 6 6 7 7 8 9 9 9 10 12 13 13 15 17 19 19 22 22 25 25 2 3 4 20 25 7 15 13 19 15 17 8 11 22 10 12 26 17 19 14 24 16 18 20 21 23 24 26 27 0.9809 0.9847 1.7546 1.7406 1.7953 1.7523 0.9789 0.9798 1.7727 1.7508 0.9834 0.9855 0.9624 1.7496 0.9825 0.9725 1.7194 1.7611 1.9169 0.962 1.7822 0.9618 0.962 0.9854 0.9618 0.9691 0.9815 0.9885 0.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 3 3 8 10 10 12 9 5 5 14 4 4 6 6 6 10 5 5 5 12 12 20 8 8 23 2 2 26 1 1 1 1 1 1 7 7 7 9 9 9 12 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 4 20 4 20 20 8 11 11 12 26 26 19 14 24 24 6 16 16 10 18 18 12 20 21 20 21 21 23 24 24 26 27 27 104.5719 108.2253 95.2605 135.277 105.2684 101.1358 92.426 105.2164 104.5011 104.0625 100.8953 96.2804 163.1783 104.4242 99.1159 102.4576 102.5914 104.6804 104.7722 104.2545 104.4823 103.5659 108.0684 105.0168 118.6381 92.832 121.7634 105.7899 100.3863 100.4842 103.839 93.684 111.886 105.8636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 1 13 15 7 9 1 13 9 1 1 1 13 15 7 9 1 13 9 2 3 4 5 6 8 10 20 24 26 2 3 4 5 6 8 10 20 24 26 25 7 15 19 17 22 17 19 22 25 25 7 15 19 17 22 17 19 22 25 5 5 9 7 5 1 1 6 1 1 5 5 9 7 5 1 1 6 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.8321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.7172 170.2399 177.5582 178.7711 171.3983 177.0315 176.7189 174.5353 170.0551 176.8398 170.7958 178.8446 173.3641 180.7327 180.7976 180.6624 170.5058 181.206 179.1716 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 2 4 4 20 20 2 2 3 3 20 20 2 2 2 3 3 3 4 4 4 3 3 4 4 20 20 3 3 11 11 12 12 26 26 10 10 12 12 14 14 14 24 24 24 5 5 14 14 4 4 16 16 10 26 9 9 9 1 1 1 1 1 1 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 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 15 15 15 15 9 9 12 12 12 7 7 7 7 7 7 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 22 22 22 22 17 17 17 17 25 25 25 25 19 19 19 19 19 19 22 22 22 22 17 17 17 17 12 12 19 19 19 8 11 8 11 8 11 6 16 6 16 6 16 5 12 21 5 12 21 5 12 21 26 27 26 27 26 27 23 24 23 24 6 18 6 18 2 27 2 27 12 20 21 12 20 21 8 23 8 23 10 18 10 18 19 19 5 20 21 -32.0672 72.3953 -167.6194 -63.1569 64.9427 169.4053 35.8985 -72.1027 172.5765 64.5753 -62.1823 -170.1835 70.7182 -37.2878 -160.5294 -35.1056 -143.1117 93.6468 179.7731 71.767 -51.4745 145.3195 -106.4618 -60.6837 47.5349 40.2272 148.4458 28.2143 -77.3197 -76.7498 177.7162 40.0542 -68.7587 -58.7282 -167.5411 62.0311 -50.2604 -42.8435 -155.135 -29.5669 -126.6527 115.0342 74.5418 -22.5439 -140.8571 59.2563 -43.2376 165.8945 63.4007 17.0762 125.3634 126.0523 -125.6605 -88.2272 14.6933 -79.0172 27.7817 138.3341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 594.1584770847 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= 1.75D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 27 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00141 0.00256 0.00263 0.00330 0.00421 0.00432 0.00492 0.00587 0.00627 0.00713 0.00802 0.01072 0.01122 0.01166 0.01269 0.01710 0.01987 0.02333 0.02796 0.03093 0.03522 0.03878 0.04207 0.04482 0.04538 0.04663 0.04820 0.04987 0.05190 0.05422 0.05619 0.05806 0.06119 0.06171 0.06228 0.06354 0.06555 0.06577 0.06746 0.07022 0.07227 0.07401 0.07584 0.07790 0.07936 0.08062 0.08414 0.08749 0.09200 0.10251 0.10702 0.10814 0.12371 0.13341 0.15150 0.24567 0.46087 0.46677 0.48053 0.48393 0.48979 0.49354 0.49741 0.50198 0.51100 0.51410 0.52756 0.54480 0.55054 0.55082 0.55095 0.55172 0.55257 0.74072 -7.16442670e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 1.85425 1.85514 3.33433 3.34265 3.43140 3.43884 1.85706 1.85691 3.37369 3.36511 1.86078 1.86418 1.82375 3.36647 1.85708 1.84769 3.32554 3.39796 3.52142 1.82366 3.42392 1.82370 1.82368 1.86479 1.82384 1.84565 1.85544 1.86807 1.82321 1.82409 1.89329 1.68613 2.34497 1.89266 1.71425 1.57914 1.95039 1.83480 1.81883 1.76452 1.68628 2.89401 1.83433 1.72689 1.90824 1.81679 1.83659 1.91947 1.82339 1.83637 1.92635 1.86283 1.84458 2.07531 1.64500 2.11389 1.85278 1.77948 1.77448 1.82012 1.65346 2.09954 1.85965 2.92595 2.93828 2.97368 3.02794 3.08048 2.98609 3.06881 3.08692 3.03736 2.93540 3.07727 2.94050 3.10659 3.06384 3.18502 3.18318 3.11783 2.93522 3.13145 3.08270 -0.56283 1.25655 -2.90991 -1.09053 1.15308 2.97246 0.60675 -1.39893 2.98062 0.97494 -1.11430 -3.11998 1.23753 -0.62515 -2.77379 -0.61956 -2.48224 1.65230 -3.14007 1.28043 -0.86822 2.58667 -1.74888 -1.02450 0.92314 0.68914 2.63678 0.48695 -1.37248 -1.45404 2.96972 0.63082 -1.33285 -1.09601 -3.05967 1.10304 -1.02398 -0.72899 -2.85601 -0.72790 -2.44520 1.77190 1.22044 -0.49685 -2.56294 1.17946 -0.64299 3.08323 1.26077 0.36607 2.39223 2.31603 -1.94100 -1.48495 0.31721 -1.46758 0.41363 2.36430 0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00000 0.00001 0.00003 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 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 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00000 -0.00020 -0.00031 -0.00048 0.00002 0.00001 0.00002 -0.00016 -0.00012 -0.00000 0.00003 0.00000 -0.00035 0.00001 0.00004 -0.00004 -0.00023 -0.00068 -0.00000 -0.00004 -0.00000 0.00000 0.00003 -0.00000 -0.00006 0.00000 -0.00001 -0.00000 0.00011 -0.00004 -0.00006 0.00012 -0.00003 -0.00018 -0.00019 -0.00005 -0.00003 -0.00000 -0.00008 0.00011 -0.00005 -0.00006 -0.00013 -0.00005 0.00016 0.00000 0.00006 0.00014 0.00001 -0.00000 0.00004 0.00001 -0.00003 -0.00010 0.00005 0.00001 0.00004 0.00004 -0.00000 0.00018 -0.00011 -0.00001 -0.00014 0.00022 0.00002 0.00028 -0.00026 -0.00005 0.00002 0.00022 0.00007 -0.00016 0.00000 0.00013 0.00012 -0.00031 0.00005 -0.00022 0.00014 0.00036 0.00016 -0.00019 -0.00024 -0.00032 -0.00058 -0.00066 -0.00024 -0.00032 0.00012 0.00000 0.00041 0.00029 0.00024 0.00013 0.00020 0.00013 0.00005 0.00008 0.00001 -0.00008 0.00016 0.00009 0.00001 -0.00014 -0.00005 0.00016 0.00025 -0.00008 0.00001 -0.00001 -0.00003 0.00012 0.00010 0.00016 0.00010 0.00006 -0.00000 0.00000 0.00005 0.00000 0.00006 0.00063 0.00074 0.00064 0.00046 0.00057 0.00047 -0.00033 -0.00040 -0.00048 -0.00055 -0.00022 -0.00020 -0.00014 -0.00012 0.00024 0.00018 -0.00040 -0.00042 -0.00046 0.00001 -0.00001 0.00002 0.00010 -0.00013 0.00010 0.00001 0.00002 -0.00007 -0.00005 0.00002 0.00003 0.00002 -0.00009 0.00001 0.00002 -0.00006 0.00004 0.00011 0.00001 0.00011 0.00001 0.00001 0.00000 0.00002 0.00004 0.00000 0.00003 0.00001 0.00002 -0.00003 0.00005 0.00010 -0.00006 -0.00010 -0.00002 -0.00012 0.00000 -0.00000 -0.00003 -0.00015 -0.00008 -0.00000 -0.00009 -0.00015 0.00003 -0.00003 0.00006 -0.00002 0.00001 -0.00006 -0.00003 0.00005 -0.00007 0.00013 0.00001 -0.00004 0.00005 0.00000 -0.00002 0.00010 -0.00021 0.00002 -0.00017 0.00006 0.00006 0.00009 0.00011 0.00017 -0.00003 0.00012 -0.00015 0.00017 -0.00013 -0.00018 0.00017 0.00031 0.00007 0.00013 -0.00008 -0.00017 -0.00002 -0.00009 0.00008 0.00006 0.00013 0.00011 0.00012 0.00009 0.00014 0.00010 0.00020 0.00017 0.00011 0.00007 -0.00006 -0.00005 -0.00015 -0.00008 -0.00007 -0.00016 -0.00009 -0.00008 -0.00018 -0.00004 -0.00003 0.00019 0.00020 0.00004 0.00005 -0.00001 -0.00001 0.00008 0.00008 -0.00005 -0.00005 0.00012 0.00012 -0.00013 -0.00001 -0.00011 0.00002 0.00011 -0.00007 0.00000 -0.00001 -0.00020 -0.00012 0.00014 0.00013 0.00005 0.00003 -0.00011 -0.00014 -0.00012 -0.00014 0.00013 0.00005 -0.00006 0.00003 0.00008 0.00004 -0.00001 -0.00019 -0.00021 -0.00061 0.00013 0.00003 0.00004 -0.00023 -0.00017 0.00002 0.00006 0.00002 -0.00044 0.00002 0.00005 -0.00010 -0.00020 -0.00057 0.00001 0.00007 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00013 -0.00007 -0.00001 0.00021 -0.00009 -0.00028 -0.00021 -0.00016 -0.00003 -0.00000 -0.00011 -0.00004 -0.00013 -0.00006 -0.00022 -0.00020 0.00019 -0.00003 0.00012 0.00012 0.00002 -0.00006 0.00000 0.00006 -0.00010 0.00002 0.00007 -0.00003 0.00009 0.00005 -0.00003 0.00028 -0.00032 0.00001 -0.00030 0.00028 0.00008 0.00036 -0.00015 0.00012 -0.00001 0.00034 -0.00009 0.00001 -0.00012 -0.00004 0.00029 -0.00000 0.00012 -0.00009 0.00005 0.00019 0.00014 -0.00028 -0.00016 -0.00026 -0.00045 -0.00055 -0.00013 -0.00022 0.00026 0.00011 0.00061 0.00046 0.00035 0.00020 0.00014 0.00008 -0.00010 0.00000 -0.00006 -0.00024 0.00006 0.00000 -0.00017 -0.00018 -0.00008 0.00035 0.00045 -0.00004 0.00006 -0.00003 -0.00004 0.00019 0.00018 0.00011 0.00005 0.00018 0.00012 -0.00013 0.00005 -0.00011 0.00007 0.00074 0.00066 0.00064 0.00045 0.00038 0.00035 -0.00018 -0.00027 -0.00043 -0.00052 -0.00033 -0.00034 -0.00025 -0.00027 0.00036 0.00024 -0.00046 -0.00038 -0.00038 1.85429 1.85513 3.33414 3.34245 3.43079 3.43897 1.85709 1.85695 3.37346 3.36494 1.86079 1.86424 1.82376 3.36603 1.85710 1.84775 3.32544 3.39776 3.52085 1.82368 3.42400 1.82371 1.82369 1.86482 1.82385 1.84563 1.85545 1.86809 1.82321 1.82422 1.89323 1.68611 2.34518 1.89257 1.71396 1.57893 1.95023 1.83478 1.81882 1.76442 1.68624 2.89388 1.83427 1.72667 1.90804 1.81697 1.83656 1.91958 1.82351 1.83639 1.92629 1.86283 1.84465 2.07522 1.64502 2.11396 1.85275 1.77957 1.77452 1.82009 1.65374 2.09922 1.85966 2.92564 2.93856 2.97376 3.02830 3.08033 2.98621 3.06880 3.08727 3.03727 2.93541 3.07714 2.94046 3.10688 3.06384 3.18514 3.18309 3.11788 2.93541 3.13159 3.08242 -0.56299 1.25629 -2.91037 -1.09108 1.15295 2.97223 0.60700 -1.39882 2.98123 0.97541 -1.11395 -3.11978 1.23767 -0.62508 -2.77389 -0.61956 -2.48230 1.65207 -3.14001 1.28043 -0.86839 2.58649 -1.74896 -1.02415 0.92359 0.68911 2.63685 0.48692 -1.37252 -1.45384 2.96990 0.63093 -1.33279 -1.09583 -3.05955 1.10291 -1.02393 -0.72910 -2.85594 -0.72716 -2.44453 1.77254 1.22090 -0.49647 -2.56258 1.17928 -0.64326 3.08279 1.26026 0.36575 2.39189 2.31578 -1.94126 -1.48459 0.31744 -1.46804 0.41325 2.36392 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.001092 0.000268 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.409538e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 3 4 5 5 6 6 7 7 8 9 9 9 10 12 13 13 15 17 19 19 22 22 25 25 2 3 4 20 25 7 15 13 19 15 17 8 11 22 10 12 26 17 19 14 24 16 18 20 21 23 24 26 27 0.9812 0.9817 1.7644 1.7689 1.8158 1.8198 0.9827 0.9826 1.7853 1.7807 0.9847 0.9865 0.9651 1.7815 0.9827 0.9778 1.7598 1.7981 1.8635 0.965 1.8119 0.9651 0.9651 0.9868 0.9651 0.9767 0.9819 0.9885 0.9648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 3 3 8 10 10 12 9 5 5 14 4 4 6 6 6 10 5 5 5 12 12 20 8 8 23 2 2 26 1 1 1 1 1 1 7 7 7 9 9 9 12 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 4 20 4 20 20 8 11 11 12 26 26 19 14 24 24 6 16 16 10 18 18 12 20 21 20 21 21 23 24 24 26 27 27 104.5126 108.4777 96.608 134.357 108.4415 98.2191 90.4782 111.7492 105.1265 104.211 101.0998 96.6169 165.8145 105.0996 98.9436 109.3342 104.0942 105.2288 109.9774 104.4723 105.2162 110.3719 106.7321 105.6868 118.9067 94.2515 121.1169 106.1566 101.9567 101.67 104.2851 94.7362 120.2947 106.5499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 1 1 1 13 15 7 9 1 13 9 1 1 1 13 15 7 9 1 13 2 3 4 5 6 8 10 20 24 26 2 3 4 5 6 8 10 20 24 25 7 15 19 17 22 17 19 22 25 25 7 15 19 17 22 17 19 22 5 5 9 7 5 1 1 6 1 1 5 5 9 7 5 1 1 6 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.6444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.3512 170.3795 173.488 176.4987 171.0905 175.8296 176.8677 174.0278 168.1859 176.3143 168.4785 177.9946 175.5452 182.4882 182.3826 178.6386 168.1755 179.4187 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 2 2 4 4 20 20 2 2 3 3 20 20 2 2 2 3 3 3 4 4 4 3 3 4 4 20 20 3 3 11 11 12 12 26 26 10 10 12 12 14 14 14 24 24 24 5 5 14 14 4 4 16 16 10 26 9 9 1 1 1 1 1 1 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 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 15 15 15 15 9 9 12 12 7 7 7 7 7 7 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 22 22 22 22 17 17 17 17 25 25 25 25 19 19 19 19 19 19 22 22 22 22 17 17 17 17 12 12 19 19 8 11 8 11 8 11 6 16 6 16 6 16 5 12 21 5 12 21 5 12 21 26 27 26 27 26 27 23 24 23 24 6 18 6 18 2 27 2 27 12 20 21 12 20 21 8 23 8 23 10 18 10 18 19 19 5 20 -32.2479 71.995 -166.7257 -62.4828 66.0663 170.3093 34.7641 -80.1525 170.7767 55.8601 -63.8449 -178.7615 70.9053 -35.8187 -158.9267 -35.498 -142.222 94.6699 -179.913 73.363 -49.7451 148.2051 -100.2033 -58.6996 52.892 39.485 151.0766 27.9 -78.6374 -83.3103 170.1523 36.1432 -76.3665 -62.7965 -175.3062 63.1996 -58.6698 -41.768 -163.6375 -41.7057 -140.0995 101.5226 69.9263 -28.4675 -146.8454 67.578 -36.8407 176.6558 72.2371 20.9744 137.0649 132.6986 -111.2109 -85.0816 18.1746 -84.0864 23.6995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0249889027 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0953,-.455,-.7084;.5789,-.8964,-.0008;1.9501,-.2185,-.2805;.6224,-1.1509,-2.2482;-.0463,2.5105,.9523;-1.4751,-1.6575,-2.5869;3.242,.2634,.8008;2.6249,.3584,1.5633;-2.5104,-.1748,-.0477;-2.5072,-.743,-.8492;3.7311,-.5446,.9858;-1.9622,.5888,-.2972;.1694,2.8172,1.8575;-.6761,2.8227,2.3165;.2026,-1.4981,-3.0615;.5236,-2.4017,-3.1349;-2.4113,-1.7401,-2.2976;-2.9098,-1.2388,-2.9501;-.4746,1.7602,-.5957;.1572,1.0111,-.6997;-.3951,2.283,-1.399;1.3381,.478,2.7426;.7203,-.1826,2.3947;.9366,1.335,2.4825;-.5191,-1.3459,1.3467;-1.3169,-.958,.9106;-.6738,-2.2946,1.3819; 0.000000 0.980913 0.000000 0.984705 1.554950 0.000000 1.754641 2.262200 2.550231 0.000000 3.585480 3.592536 3.599012 4.908753 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2.637007 3.578676 0.988491 0.000000 3.298894 2.331480 3.736083 4.020606 4.864892 4.098654 4.713183 4.237048 3.148060 3.278211 4.756304 3.576735 5.202667 5.201927 4.598482 4.673970 4.106740 4.988047 4.515694 3.993854 5.363336 3.686023 2.725796 4.120523 0.961861 1.556305 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 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0.4392040 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= 2.10D-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 1.76623639e+00 8.21849142e-01 2.03369466e-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 0.000294600 0.000290069 -0.001449275 -0.000519956 -0.000487387 0.001475445 0.000125948 0.000056363 -0.000522588 0.001541458 0.002006999 0.003274400 -0.001133286 -0.000893520 -0.003068528 0.002201708 -0.000014580 -0.000734522 0.001172873 0.001552614 -0.001439230 -0.001060157 0.000321763 0.001439723 -0.002204024 0.000155051 0.002141805 -0.000235140 -0.001154269 -0.001361419 0.002583029 -0.002152720 0.000382455 0.002038479 0.003203245 -0.000492929 0.003208894 0.000888708 0.001483315 -0.002965764 0.000986769 0.001878054 -0.001830463 0.000845671 -0.002359318 0.001483110 -0.003304277 -0.001173716 -0.001197792 -0.001404977 0.001944917 -0.002462473 0.001076754 -0.002397832 -0.002124333 -0.000070601 0.002583617 0.001237279 -0.001859140 -0.000835076 -0.000036632 0.002219490 -0.002711229 0.002196249 0.000223895 0.001825324 -0.003085524 -0.003461926 -0.001836508 -0.000681839 0.001877095 -0.000248641 0.002938031 0.002435951 0.001872074 -0.001162048 -0.000179985 -0.000383716 -0.000322229 -0.003157054 0.000713396 0.003461926 0.001772857 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.325131279107 -688.325131793374 -0.000000514267 -688.325131788707 0.000000004668 -688.325131802192 -0.000000013485 -688.325131802297 -0.000000000106 -688.325131802312 -0.000000000014 -688.325131802 6 6.859609243046e+02 -2.809826214522e+03 8.442980307545e+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) PT15018.600S Sat Oct 1 22:36:17 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 -0.834825 0.413338 0.438416 0.426689 0.410050 0.425631 -0.748606 0.408827 -0.784559 0.425580 0.318665 0.369527 -0.717639 0.307174 -0.743436 0.318923 -0.747417 0.315913 -0.759889 0.429210 0.332958 -0.751323 0.371931 0.400161 -0.776086 0.415608 0.335178 0.00000 -19.13046 -19.12821 -19.12406 -19.12295 -19.12246 -19.12205 -19.12173 -19.11321 -19.11266 -1.02952 -1.01877 -1.01683 -1.01472 -1.01144 -1.00709 -0.99822 -0.99447 -0.99169 -0.54773 -0.53901 -0.53692 -0.53108 -0.52944 -0.52843 -0.52414 -0.52198 -0.51936 -0.43667 -0.42747 -0.42344 -0.40614 -0.39962 -0.39640 -0.38887 -0.38377 -0.37183 -0.33002 -0.32880 -0.32536 -0.32419 -0.32121 -0.32095 -0.32005 -0.31584 -0.31391 0.00405 0.03576 0.04678 0.05232 0.06943 0.07107 0.09777 0.10103 0.10988 0.11526 0.12182 0.13063 0.13400 0.13851 0.14853 0.15825 0.16056 0.16422 0.16805 0.17698 0.18104 0.18546 0.19244 0.19452 0.20554 0.21052 0.21630 0.22464 0.22976 0.23656 0.24856 0.25323 0.25901 0.26330 0.26841 0.27410 0.27586 0.27748 0.28686 0.28873 0.28953 0.29346 0.30201 0.31305 0.33163 0.34459 0.35636 0.37342 0.40403 0.41827 0.44218 0.46605 0.48507 0.49628 0.51001 0.51458 0.51583 0.53501 0.54541 0.55014 0.55442 0.57324 0.58829 0.59405 0.60337 0.61655 0.62326 0.62739 0.65139 0.65873 0.66160 0.70542 0.91247 0.93797 0.96389 0.97241 0.97909 0.98761 0.99360 1.00039 1.01437 1.01612 1.02627 1.03813 1.04514 1.04778 1.06572 1.06753 1.07364 1.07523 1.08711 1.09420 1.10255 1.10865 1.12656 1.13177 1.13881 1.15122 1.19521 1.23173 1.23888 1.25237 1.26868 1.27497 1.27996 1.28620 1.30310 1.31271 1.32534 1.33760 1.34595 1.35148 1.36467 1.37547 1.38856 1.39539 1.40540 1.41701 1.42683 1.43962 1.45022 1.47312 1.47644 1.50038 1.53485 1.57849 1.58657 1.59516 1.59914 1.62214 1.62528 1.63982 1.65215 1.66659 1.67715 1.72334 1.73900 1.75004 1.76128 1.77502 1.78649 1.80548 1.82815 1.85167 2.01964 2.02523 2.03193 2.03994 2.04523 2.05033 2.19953 2.25945 2.26753 2.29453 2.30482 2.31470 2.34294 2.35185 2.38483 2.40670 2.41624 2.45795 2.54687 2.55904 2.57545 2.59137 2.59698 2.61343 2.67736 2.68710 2.70251 2.70889 2.72037 2.73176 2.74861 2.77231 2.78483 2.82173 2.83074 2.85492 3.07122 3.07716 3.08005 3.08706 3.08896 3.09821 3.10442 3.11000 3.11725 3.13208 3.14042 3.14858 3.16623 3.17301 3.17776 3.18017 3.19166 3.20717 3.29267 3.29752 3.30712 3.32107 3.32263 3.33594 3.34877 3.35764 3.36558 3.68900 3.69111 3.70216 3.71239 3.72553 3.73717 3.75034 3.76155 3.77195 3.90071 3.90653 3.90926 3.91636 3.92492 3.93170 3.93916 3.94441 3.96173 4.99098 4.99850 5.00825 5.01620 5.02170 5.04538 5.05048 5.07174 5.11597 5.35658 5.37358 5.39422 5.39573 5.41628 5.43860 5.46522 5.48830 5.53215 5.64742 5.65054 5.66236 5.66486 5.66847 5.69031 5.70496 5.73021 5.75427 49.87156 49.87519 49.88290 49.89116 49.91025 49.91968 49.93757 49.94586 49.97948 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 -0.791348 0.393251 0.419678 0.421202 0.412078 0.421102 -0.742400 0.399707 -0.780810 0.416234 0.319903 0.376146 -0.738194 0.317534 -0.745698 0.322249 -0.749935 0.321505 -0.741218 0.412296 0.335447 -0.763362 0.387289 0.396712 -0.768077 0.401589 0.347118 -0.00000 1.80177582e+00 7.98039106e-01 9.01444715e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5797 2.0284 0.2291 5.0140 -76.6446 -54.3034 -56.4247 4.7400 -6.0493 13.1557 -14.1870 8.1542 6.0329 4.7400 -6.0493 13.1557 99.3138 35.4558 6.9917 -16.2562 2.5684 -10.6756 16.8587 -3.4857 8.3811 4.9221 -1964.8374 -702.6010 -356.5900 -24.7913 -112.5376 103.2820 87.0500 9.6721 35.2511 -348.5031 -503.2801 -239.0780 72.9423 -34.0427 -29.7527 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3251318 4.392E-9 1.34E-5 -5.5484136,7.001841,-1.4534274,-12.3125395,-1.2637261,-4.2684145 C01 [X(H18O9)] -0.3267805 -1.2306778 -1.5066636 0.000027937 -0.000011492 0.000010414 -0.000010229 -0.000027133 0.000004711 -0.000002736 -0.000001261 0.000000039 -0.000000144 0.000007034 0.000020829 -0.000007536 -0.000010597 -0.000032371 0.000010493 0.000002924 -0.000005148 0.000013406 0.000011965 -0.000019804 -0.000025526 -0.000006186 0.000028295 -0.000026255 -0.000000608 0.000003247 0.000000817 -0.000004265 -0.000006264 0.000005521 -0.000021258 0.000006851 0.000010389 0.000019560 0.000006653 0.000025078 0.000020131 0.000006185 -0.000007799 0.000004921 0.000001400 -0.000027131 -0.000009442 -0.000008872 0.000013187 -0.000014120 0.000002268 -0.000006188 0.000001536 0.000011699 -0.000009437 0.000003513 -0.000008610 0.000003662 -0.000015010 0.000020128 -0.000003664 0.000011659 -0.000019957 0.000011999 0.000008908 -0.000014891 0.000028591 0.000011828 0.000002432 -0.000015700 -0.000007421 -0.000006810 -0.000003315 0.000000398 0.000002694 0.000004175 0.000027028 0.000000468 -0.000010439 0.000007149 -0.000002261 0.000000845 -0.000009761 -0.000003324 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.124,-.4515,-.706;.6217,-.9047,.0047;1.9929,-.2436,-.299;.6171,-1.1157,-2.26;-.0814,2.5312,.9383;-1.5225,-1.6489,-2.6158;3.3066,.2218,.8711;2.6453,.2885,1.6;-2.499,-.1506,-.0195;-2.5267,-.7068,-.8293;3.8622,-.5324,1.1034;-1.9282,.604,-.2661;.2057,2.8401,1.8258;-.6109,3.0496,2.2954;.1819,-1.4305,-3.0829;.5846,-2.2872,-3.271;-2.4451,-1.7545,-2.2883;-3.005,-1.3987,-2.9892;-.5035,1.7541,-.6126;.151,1.0255,-.7328;-.4721,2.2796,-1.4215;1.2552,.4097,2.7075;.6327,-.2368,2.3224;.8806,1.2832,2.4612;-.4858,-1.3792,1.3632;-1.2983,-1.0082,.9395;-.6685,-2.31,1.5396; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 9Agua-solo CONF176 water EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.124,-.4515,-.706;.6217,-.9047,.0047;1.9929,-.2436,-.299;.6171,-1.1157,-2.26;-.0814,2.5312,.9383;-1.5225,-1.6489,-2.6158;3.3066,.2218,.8711;2.6453,.2885,1.6;-2.499,-.1506,-.0195;-2.5267,-.7068,-.8293;3.8622,-.5324,1.1034;-1.9282,.604,-.2661;.2057,2.8401,1.8258;-.6109,3.0496,2.2954;.1819,-1.4305,-3.0829;.5846,-2.2872,-3.271;-2.4451,-1.7545,-2.2883;-3.005,-1.3986,-2.9892;-.5035,1.7541,-.6126;.151,1.0255,-.7328;-.4721,2.2796,-1.4215;1.2552,.4097,2.7075;.6327,-.2368,2.3224;.8806,1.2832,2.4612;-.4858,-1.3792,1.3632;-1.2983,-1.0082,.9395;-.6685,-2.31,1.5396; Optimization 9Agua-solo CONF176 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/CONF176/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 3 4 5 5 6 6 7 7 8 9 9 9 10 12 13 13 15 17 19 19 22 22 25 25 2 3 4 20 25 7 15 13 19 15 17 8 11 22 10 12 26 17 19 14 24 16 18 20 21 23 24 26 27 0.9812 0.9817 1.7644 1.7689 1.8158 1.8198 0.9827 0.9826 1.7853 1.7807 0.9847 0.9865 0.9651 1.7815 0.9827 0.9778 1.7598 1.7981 1.8635 0.965 1.8119 0.9651 0.9651 0.9868 0.9651 0.9767 0.9819 0.9885 0.9648 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 3 3 8 10 10 12 9 5 5 14 4 4 6 6 6 10 5 5 5 12 12 20 8 8 23 2 2 26 1 1 1 1 1 1 7 7 7 9 9 9 12 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 4 20 4 20 20 8 11 11 12 26 26 19 14 24 24 6 16 16 10 18 18 12 20 21 20 21 21 23 24 24 26 27 27 104.5126 108.4777 96.608 134.357 108.4415 98.2191 90.4782 111.7492 105.1265 104.211 101.0998 96.6169 165.8145 105.0996 98.9436 109.3342 104.0942 105.2288 109.9774 104.4723 105.2162 110.3719 106.7321 105.6868 118.9067 94.2515 121.1169 106.1566 101.9567 101.67 104.2851 94.7362 120.2947 106.5499 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 1 13 15 7 9 1 13 9 1 1 1 13 15 7 9 1 13 9 2 3 4 5 6 8 10 20 24 26 2 3 4 5 6 8 10 20 24 26 25 7 15 19 17 22 17 19 22 25 25 7 15 19 17 22 17 19 22 25 5 5 9 7 5 1 1 6 1 1 5 5 9 7 5 1 1 6 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.6444 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.3512 170.3795 173.488 176.4987 171.0905 175.8296 176.8677 174.0278 168.1859 176.3143 168.4785 177.9946 175.5452 182.4882 182.3826 178.6386 168.1755 179.4187 176.6257 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 2 4 4 20 20 2 2 3 3 20 20 2 2 2 3 3 3 4 4 4 3 3 4 4 20 20 3 3 11 11 12 12 26 26 10 10 12 12 14 14 14 24 24 24 5 5 14 14 4 4 16 16 10 26 9 9 9 1 1 1 1 1 1 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 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 15 15 15 15 9 9 12 12 12 7 7 7 7 7 7 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 22 22 22 22 17 17 17 17 25 25 25 25 19 19 19 19 19 19 22 22 22 22 17 17 17 17 12 12 19 19 19 8 11 8 11 8 11 6 16 6 16 6 16 5 12 21 5 12 21 5 12 21 26 27 26 27 26 27 23 24 23 24 6 18 6 18 2 27 2 27 12 20 21 12 20 21 8 23 8 23 10 18 10 18 19 19 5 20 21 -32.2479 71.995 -166.7257 -62.4828 66.0663 170.3093 34.7641 -80.1525 170.7767 55.8601 -63.8449 -178.7615 70.9053 -35.8187 -158.9267 -35.498 -142.222 94.6699 -179.913 73.363 -49.7451 148.2051 -100.2033 -58.6996 52.892 39.485 151.0766 27.9 -78.6374 -83.3103 170.1523 36.1432 -76.3665 -62.7965 -175.3062 63.1996 -58.6698 -41.768 -163.6375 -41.7057 -140.0995 101.5226 69.9263 -28.4675 -146.8454 67.578 -36.8407 176.6558 72.2371 20.9744 137.0649 132.6986 -111.2109 -85.0816 18.1746 -84.0864 23.6995 135.4645 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00032 0.00077 0.00104 0.00135 0.00152 0.00162 0.00189 0.00214 0.00308 0.00330 0.00361 0.00411 0.00461 0.00509 0.00580 0.00634 0.00691 0.00748 0.00797 0.00857 0.00916 0.00989 0.01078 0.01100 0.01155 0.01216 0.01243 0.01255 0.01307 0.01351 0.01379 0.01478 0.01493 0.01555 0.01576 0.01667 0.01703 0.01752 0.01764 0.01897 0.01911 0.01987 0.02069 0.02186 0.03053 0.03584 0.04181 0.04768 0.04936 0.05340 0.05379 0.06413 0.06561 0.06611 0.08577 0.21841 0.40144 0.41664 0.42861 0.43462 0.43868 0.44611 0.45018 0.45610 0.46008 0.46437 0.46759 0.48119 0.52653 0.52690 0.52696 0.52698 0.52756 0.52787 Angle between quadratic step and forces= 75.78 degrees. 1 2 3 0.00221003 0.00000764 0.00000000 0.00000434 0.00000213 0.00000213 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 1.85425 1.85514 3.33433 3.34265 3.43140 3.43884 1.85706 1.85691 3.37369 3.36511 1.86078 1.86418 1.82375 3.36647 1.85708 1.84769 3.32554 3.39796 3.52142 1.82366 3.42392 1.82370 1.82368 1.86479 1.82384 1.84565 1.85544 1.86807 1.82321 1.82409 1.89329 1.68613 2.34497 1.89266 1.71425 1.57914 1.95039 1.83480 1.81883 1.76452 1.68628 2.89401 1.83433 1.72689 1.90824 1.81679 1.83659 1.91947 1.82339 1.83637 1.92635 1.86283 1.84458 2.07531 1.64500 2.11389 1.85278 1.77948 1.77448 1.82012 1.65346 2.09954 1.85965 2.92595 2.93828 2.97368 3.02794 3.08048 2.98609 3.06881 3.08692 3.03736 2.93540 3.07727 2.94050 3.10659 3.06384 3.18502 3.18318 3.11783 2.93522 3.13145 3.08270 -0.56283 1.25655 -2.90991 -1.09053 1.15308 2.97246 0.60675 -1.39893 2.98062 0.97494 -1.11430 -3.11998 1.23753 -0.62515 -2.77379 -0.61956 -2.48224 1.65230 -3.14007 1.28043 -0.86822 2.58667 -1.74888 -1.02450 0.92314 0.68914 2.63678 0.48695 -1.37248 -1.45404 2.96972 0.63082 -1.33285 -1.09601 -3.05967 1.10304 -1.02398 -0.72899 -2.85601 -0.72790 -2.44520 1.77190 1.22044 -0.49685 -2.56294 1.17946 -0.64299 3.08323 1.26077 0.36607 2.39223 2.31603 -1.94100 -1.48495 0.31721 -1.46758 0.41363 2.36430 0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00000 0.00001 0.00003 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 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 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00004 0.00010 0.00129 -0.00120 0.00045 -0.00001 0.00009 -0.00059 -0.00046 0.00004 0.00011 0.00003 -0.00093 0.00002 0.00004 0.00050 -0.00003 -0.00009 0.00003 0.00052 0.00003 0.00002 -0.00008 0.00003 0.00003 -0.00000 -0.00000 0.00003 0.00027 0.00067 -0.00050 0.00314 -0.00057 -0.00451 -0.00016 -0.00069 -0.00002 -0.00014 -0.00001 -0.00099 -0.00012 -0.00005 -0.00059 -0.00057 0.00110 -0.00008 0.00139 -0.00047 0.00004 0.00032 -0.00167 0.00100 -0.00086 0.00154 0.00087 -0.00001 -0.00001 0.00047 -0.00011 0.00159 -0.00288 -0.00001 -0.00032 0.00040 0.00072 0.00041 -0.00027 0.00023 -0.00031 0.00066 -0.00031 0.00024 -0.00005 0.00008 0.00090 0.00042 -0.00004 0.00021 0.00051 -0.00051 0.00020 -0.00055 0.00062 0.00057 -0.00625 -0.00630 0.00012 0.00008 -0.00350 -0.00558 0.00253 0.00044 -0.00174 -0.00382 -0.00016 0.00118 -0.00062 -0.00007 0.00127 -0.00054 -0.00003 0.00131 -0.00049 -0.00161 -0.00136 0.00427 0.00452 -0.00083 -0.00058 -0.00039 -0.00040 0.00034 0.00033 -0.00152 -0.00136 -0.00040 -0.00024 -0.00040 0.00196 -0.00006 0.00230 0.00265 0.00104 0.00073 0.00192 0.00031 0.00000 -0.00025 -0.00029 -0.00078 -0.00081 0.00197 0.00207 0.00298 0.00308 0.00428 0.00395 -0.00595 -0.00467 -0.00336 0.00009 -0.00004 0.00010 0.00129 -0.00120 0.00045 -0.00001 0.00010 -0.00059 -0.00046 0.00004 0.00011 0.00003 -0.00093 0.00002 0.00004 0.00050 -0.00003 -0.00009 0.00003 0.00052 0.00003 0.00002 -0.00008 0.00003 0.00003 0.00000 -0.00000 0.00003 0.00026 0.00066 -0.00050 0.00314 -0.00057 -0.00450 -0.00016 -0.00069 -0.00001 -0.00014 -0.00001 -0.00100 -0.00012 -0.00005 -0.00059 -0.00057 0.00110 -0.00008 0.00139 -0.00047 0.00004 0.00032 -0.00168 0.00100 -0.00086 0.00154 0.00087 -0.00001 -0.00001 0.00047 -0.00011 0.00159 -0.00288 -0.00001 -0.00032 0.00040 0.00072 0.00041 -0.00027 0.00023 -0.00031 0.00067 -0.00031 0.00024 -0.00005 0.00007 0.00090 0.00041 -0.00004 0.00021 0.00050 -0.00051 0.00021 -0.00055 0.00062 0.00057 -0.00626 -0.00630 0.00012 0.00008 -0.00350 -0.00558 0.00253 0.00044 -0.00174 -0.00382 -0.00016 0.00118 -0.00062 -0.00007 0.00127 -0.00053 -0.00003 0.00131 -0.00050 -0.00160 -0.00135 0.00427 0.00452 -0.00083 -0.00058 -0.00039 -0.00040 0.00034 0.00033 -0.00152 -0.00136 -0.00040 -0.00024 -0.00040 0.00196 -0.00006 0.00230 0.00265 0.00104 0.00074 0.00192 0.00031 0.00000 -0.00025 -0.00029 -0.00078 -0.00081 0.00197 0.00206 0.00299 0.00308 0.00428 0.00396 -0.00595 -0.00467 -0.00336 1.85434 1.85510 3.33443 3.34394 3.43021 3.43929 1.85706 1.85700 3.37311 3.36466 1.86082 1.86430 1.82378 3.36554 1.85710 1.84773 3.32604 3.39792 3.52133 1.82369 3.42444 1.82373 1.82370 1.86471 1.82387 1.84568 1.85544 1.86806 1.82323 1.82435 1.89395 1.68563 2.34811 1.89210 1.70975 1.57899 1.94970 1.83479 1.81869 1.76451 1.68529 2.89389 1.83428 1.72630 1.90767 1.81789 1.83651 1.92086 1.82292 1.83641 1.92667 1.86115 1.84558 2.07445 1.64654 2.11476 1.85277 1.77947 1.77495 1.82001 1.65505 2.09666 1.85964 2.92562 2.93868 2.97440 3.02834 3.08022 2.98632 3.06850 3.08759 3.03705 2.93564 3.07722 2.94058 3.10749 3.06426 3.18498 3.18339 3.11834 2.93471 3.13165 3.08215 -0.56222 1.25712 -2.91617 -1.09683 1.15320 2.97254 0.60325 -1.40451 2.98315 0.97539 -1.11604 -3.12380 1.23737 -0.62397 -2.77442 -0.61962 -2.48097 1.65177 -3.14011 1.28173 -0.86871 2.58506 -1.75023 -1.02023 0.92766 0.68832 2.63621 0.48655 -1.37288 -1.45370 2.97005 0.62930 -1.33421 -1.09640 -3.05991 1.10264 -1.02202 -0.72905 -2.85372 -0.72525 -2.44415 1.77264 1.22236 -0.49654 -2.56293 1.17921 -0.64328 3.08245 1.25996 0.36804 2.39430 2.31901 -1.93792 -1.48067 0.32116 -1.47354 0.40896 2.36094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.009152 0.002209 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.081504e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 591.2560406713 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) -0.0245715989 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.981224 0.000000 0.981698 1.552194 0.000000 1.764449 2.274537 2.549315 0.000000 3.612864 3.629216 3.678694 4.900726 0.000000 3.476442 3.466784 4.438541 2.233620 5.672894 0.000000 2.775611 3.037813 1.819757 4.338895 4.100810 6.243275 0.000000 2.859889 2.839591 2.077169 4.580892 3.591965 6.236712 0.986483 0.000000 3.699728 3.210601 4.501495 3.957468 3.735530 3.152628 5.885319 5.410985 0.000000 3.661755 3.263024 4.574109 3.478257 4.425852 2.255618 6.146654 5.800092 0.982723 0.000000 3.282979 3.441892 2.354658 4.709915 4.996480 6.638854 0.965085 1.549648 6.470825 6.677137 0.000000 3.259433 2.975189 4.011807 3.662290 2.928352 3.280492 5.370569 4.949593 0.977757 1.547103 6.057736 0.000000 4.252924 4.184823 4.149405 5.701903 0.982634 6.547206 4.169245 3.537361 4.434515 5.205358 5.026456 3.732249 0.000000 4.927016 4.733168 4.935115 6.293634 1.546262 6.857620 5.037086 4.325486 4.377777 5.248235 5.853214 3.778525 0.965041 0.000000 2.737920 3.162826 3.526892 0.982716 5.651093 1.780740 5.303607 5.563519 4.267315 3.597177 5.645942 4.065336 6.506503 7.044620 0.000000 3.199991 3.555628 3.871959 1.547678 6.432558 2.297095 5.555220 5.882688 4.964405 4.259115 5.740792 4.868551 7.239419 7.803493 0.965062 0.000000 4.115902 3.922438 5.092752 3.128315 5.862193 0.984681 6.853469 6.723424 2.778983 1.798122 7.264965 3.149492 6.712912 6.888688 2.763651 3.229353 0.000000 4.812378 4.728656 5.792227 3.705600 6.278209 1.549109 7.573884 7.472071 3.260755 2.317911 8.041014 3.547595 7.173533 7.310623 3.188427 3.708652 0.965051 0.000000 2.742660 2.952346 3.212667 3.493697 1.785282 4.078211 4.366539 4.118048 2.821590 3.193118 5.218464 1.863454 2.761912 3.185308 4.088332 4.958115 4.346047 4.673884 0.000000 1.768855 2.119224 2.278421 2.671047 2.261345 3.674103 3.629904 3.493740 2.985744 3.190686 4.423968 2.172300 3.137236 3.721237 3.399439 4.195704 4.109515 4.574728 0.986804 0.000000 3.243180 3.656508 3.701714 3.663024 2.405097 4.238275 4.875381 4.776160 3.461151 3.672930 5.750526 2.502559 3.364318 3.798366 4.117420 5.039089 4.573629 4.733118 0.965133 1.560545 0.000000 3.522901 3.071538 3.163845 5.235528 3.068771 6.347575 2.759741 1.781459 4.673847 5.297033 3.202706 4.360550 2.790229 3.258979 6.169941 6.592815 6.582919 7.339760 3.990442 3.665293 4.850652 0.000000 3.075493 2.412060 2.953271 4.665996 3.176065 5.569992 3.076819 2.201910 3.911424 4.487272 3.464612 3.737022 3.145777 3.513866 5.553928 5.957526 5.747598 6.541816 3.724069 3.340625 4.644293 0.976674 0.000000 3.619272 3.299732 3.344643 5.302264 2.191343 6.336243 3.088812 2.201193 4.430710 5.137774 3.745685 3.973484 1.811863 2.317746 6.212069 6.759621 6.545657 7.210849 3.403730 3.286362 4.230546 0.981856 1.546341 0.000000 2.780945 1.815821 3.193135 3.796495 3.954163 4.120618 4.145838 3.555408 2.733883 3.069886 4.437349 2.944178 4.300548 4.527572 4.496254 4.842018 4.160869 5.028857 3.704249 3.252906 4.597966 2.835299 1.864488 3.187684 0.000000 2.980773 2.137951 3.598585 3.730589 3.742705 3.619529 4.766800 4.203425 1.759801 2.174518 5.184951 2.109372 4.225693 4.333149 4.306900 4.786334 3.505859 4.301161 3.266589 3.005488 4.131120 3.414176 2.497173 3.509032 0.988538 0.000000 3.421995 2.448577 3.838394 4.185262 4.913582 4.293441 4.760105 4.211510 3.231772 3.410979 4.886498 3.652226 5.231567 5.412884 4.781705 4.971158 4.256491 5.176826 4.601719 4.118387 5.465421 3.530115 2.569825 4.019975 0.964799 1.565692 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:.095,1.3537,-.2739;.0576,.9028,.5968;-.7564,1.8384,-.3367;1.7761,1.7634,-.6197;-1.759,-1.5466,-1.3708;3.4192,.3599,-.0543;-2.5082,2.3146,-.2106;-2.704,1.4914,.2964;1.4193,-2.0042,.5379;2.2613,-1.5008,.4793;-2.6385,3.0348,.4185;.9535,-1.7905,-.2949;-2.6865,-1.7507,-1.1184;-2.6765,-2.6785,-.8531;2.7396,1.826,-.8026;3.0381,2.6091,-.3241;3.7279,-.4647,.3864;4.3732,-.8493,-.2194;-.0758,-1.0172,-1.6421;-.0182,-.1071,-1.2648;.2533,-.954,-2.5471;-2.8033,-.0862,1.118;-1.9052,-.1769,1.491;-2.8132,-.7063,.3568;-.1087,-.2577,1.9834;.4671,-.9518,1.5784;.2767,-.0479,2.8426; 0.9401155 0.5083356 0.4392040 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= 2.10D-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 -688.325131802287 -688.325131802 1 6.859609207293e+02 -2.809826193265e+03 8.442980130728e+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= 3.87D+01 1.22D+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= 1.33D+00 1.57D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.31D-02 1.33D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.14D-05 5.66D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.69D-08 2.72D-05. 49 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 6.98D-11 6.87D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 4.78D-14 2.43D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.19D-09 XBig12= 4.90D-17 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 458 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.086 -0.608 99.674 0.058 0.491 95.363 92.898 -0.749 92.656 -0.021 0.966 89.303 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4287.300S Sat Oct 1 23:06:38 2022 -19.13046 -19.12821 -19.12406 -19.12295 -19.12246 -19.12205 -19.12173 -19.11321 -19.11266 -1.02952 -1.01877 -1.01683 -1.01472 -1.01144 -1.00709 -0.99822 -0.99447 -0.99169 -0.54773 -0.53901 -0.53692 -0.53108 -0.52944 -0.52843 -0.52414 -0.52198 -0.51936 -0.43667 -0.42747 -0.42344 -0.40614 -0.39962 -0.39640 -0.38887 -0.38377 -0.37183 -0.33002 -0.32880 -0.32536 -0.32419 -0.32121 -0.32095 -0.32005 -0.31584 -0.31391 0.00405 0.03576 0.04678 0.05232 0.06943 0.07107 0.09777 0.10103 0.10988 0.11526 0.12182 0.13063 0.13400 0.13851 0.14853 0.15825 0.16056 0.16422 0.16805 0.17698 0.18104 0.18546 0.19244 0.19452 0.20554 0.21052 0.21630 0.22464 0.22976 0.23656 0.24856 0.25323 0.25901 0.26330 0.26841 0.27410 0.27586 0.27748 0.28686 0.28873 0.28953 0.29346 0.30201 0.31305 0.33163 0.34459 0.35636 0.37342 0.40403 0.41827 0.44218 0.46605 0.48507 0.49628 0.51001 0.51458 0.51583 0.53501 0.54541 0.55014 0.55442 0.57324 0.58829 0.59405 0.60337 0.61655 0.62326 0.62739 0.65139 0.65873 0.66160 0.70542 0.91247 0.93797 0.96389 0.97241 0.97909 0.98761 0.99360 1.00039 1.01437 1.01612 1.02627 1.03813 1.04514 1.04778 1.06572 1.06753 1.07364 1.07523 1.08711 1.09420 1.10255 1.10865 1.12656 1.13177 1.13881 1.15122 1.19521 1.23173 1.23888 1.25237 1.26868 1.27497 1.27996 1.28620 1.30310 1.31271 1.32534 1.33760 1.34595 1.35148 1.36467 1.37547 1.38856 1.39539 1.40540 1.41701 1.42683 1.43962 1.45022 1.47312 1.47644 1.50038 1.53485 1.57849 1.58657 1.59516 1.59914 1.62214 1.62528 1.63982 1.65215 1.66659 1.67715 1.72334 1.73900 1.75004 1.76128 1.77502 1.78649 1.80548 1.82815 1.85167 2.01964 2.02523 2.03193 2.03994 2.04523 2.05033 2.19953 2.25945 2.26753 2.29453 2.30482 2.31470 2.34294 2.35185 2.38483 2.40670 2.41624 2.45795 2.54687 2.55904 2.57545 2.59137 2.59698 2.61343 2.67736 2.68710 2.70251 2.70889 2.72037 2.73176 2.74861 2.77231 2.78483 2.82173 2.83074 2.85492 3.07122 3.07716 3.08005 3.08706 3.08896 3.09821 3.10442 3.11000 3.11725 3.13208 3.14042 3.14858 3.16623 3.17301 3.17776 3.18017 3.19166 3.20717 3.29267 3.29752 3.30712 3.32107 3.32263 3.33594 3.34877 3.35764 3.36558 3.68900 3.69111 3.70216 3.71239 3.72553 3.73717 3.75034 3.76155 3.77195 3.90071 3.90653 3.90926 3.91636 3.92492 3.93170 3.93916 3.94441 3.96173 4.99098 4.99850 5.00825 5.01620 5.02170 5.04538 5.05048 5.07174 5.11597 5.35658 5.37358 5.39422 5.39573 5.41628 5.43860 5.46522 5.48830 5.53215 5.64742 5.65054 5.66236 5.66486 5.66847 5.69031 5.70496 5.73021 5.75427 49.87156 49.87519 49.88290 49.89116 49.91025 49.91968 49.93757 49.94586 49.97948 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 -0.791348 0.393251 0.419678 0.421202 0.412078 0.421102 -0.742400 0.399707 -0.780810 0.416234 0.319903 0.376146 -0.738194 0.317534 -0.745698 0.322249 -0.749936 0.321505 -0.741218 0.412296 0.335447 -0.763362 0.387289 0.396712 -0.768077 0.401589 0.347118 -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 0.021581 -0.022790 0.011570 -0.008582 -0.002246 -0.007329 0.006525 0.020640 -0.019370 -0.00000 1.80177573e+00 7.98039179e-01 9.01443692e-02 1.01085824e+02 -6.07737751e-01 9.96738228e+01 5.77904514e-02 4.91318554e-01 9.53634730e+01 0.0002 0.0005 0.0012 3.7234 7.7021 15.9352 25.4242 32.0573 46.2009 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 25.0655 31.7803 46.0411 50.2841 54.1732 62.2920 66.5980 82.9430 91.1302 147.3330 162.5779 187.9065 193.4318 194.9549 205.0328 212.2262 219.2192 228.9412 233.3660 241.7908 252.4388 253.5860 258.9465 273.5936 279.8941 285.7657 297.6907 398.8557 406.2426 430.9547 439.9234 442.0396 486.7646 529.7767 556.8817 566.6909 608.7595 640.4411 679.2927 705.0093 716.4715 732.2874 745.2380 783.0078 803.3716 827.7672 850.7315 864.7701 1602.3713 1605.0524 1615.1111 1619.0686 1621.3634 1622.5785 1652.5384 1655.7296 1657.2993 3301.6811 3336.9311 3350.9077 3377.0277 3423.4020 3431.4293 3456.2258 3477.9052 3488.2621 3498.0460 3557.0289 3579.0081 3828.3791 3829.4145 3829.7689 3830.9954 3831.8733 3833.5002 5.3104 5.7074 5.3282 6.2840 5.5699 6.6620 6.1853 6.9923 6.5725 5.4600 3.6937 4.9410 4.4353 4.7278 4.9111 3.4697 2.2429 3.7902 4.5644 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.124,-.4515,-.706;.6217,-.9047,.0047;1.9929,-.2436,-.299;.6171,-1.1157,-2.26;-.0814,2.5312,.9383;-1.5225,-1.6489,-2.6158;3.3066,.2218,.8711;2.6453,.2885,1.6;-2.499,-.1506,-.0195;-2.5267,-.7068,-.8293;3.8622,-.5324,1.1034;-1.9282,.604,-.2661;.2057,2.8401,1.8258;-.6109,3.0496,2.2954;.1819,-1.4305,-3.0829;.5846,-2.2872,-3.271;-2.4451,-1.7545,-2.2883;-3.005,-1.3987,-2.9892;-.5035,1.7541,-.6126;.151,1.0255,-.7328;-.4721,2.2796,-1.4215;1.2552,.4097,2.7075;.6327,-.2368,2.3224;.8806,1.2832,2.4612;-.4858,-1.3792,1.3632;-1.2983,-1.0082,.9395;-.6685,-2.31,1.5396; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.124,-.4515,-.706;.6217,-.9047,.0047;1.9929,-.2436,-.299;.6171,-1.1157,-2.26;-.0814,2.5312,.9383;-1.5225,-1.6489,-2.6158;3.3066,.2218,.8711;2.6453,.2885,1.6;-2.499,-.1506,-.0195;-2.5267,-.7068,-.8293;3.8622,-.5324,1.1034;-1.9282,.604,-.2661;.2057,2.8401,1.8258;-.6109,3.0496,2.2954;.1819,-1.4305,-3.0829;.5846,-2.2872,-3.271;-2.4451,-1.7545,-2.2883;-3.005,-1.3986,-2.9892;-.5035,1.7541,-.6126;.151,1.0255,-.7328;-.4721,2.2796,-1.4215;1.2552,.4097,2.7075;.6327,-.2368,2.3224;.8806,1.2832,2.4612;-.4858,-1.3792,1.3632;-1.2983,-1.0082,.9395;-.6685,-2.31,1.5396; 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 CONF176 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 45 591.2560406713 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) -0.0245715989 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981224 0.000000 0.981698 1.552194 0.000000 1.764449 2.274537 2.549315 0.000000 3.612864 3.629216 3.678694 4.900726 0.000000 3.476442 3.466784 4.438541 2.233620 5.672894 0.000000 2.775611 3.037813 1.819757 4.338895 4.100810 6.243275 0.000000 2.859889 2.839591 2.077169 4.580892 3.591965 6.236712 0.986483 0.000000 3.699728 3.210601 4.501495 3.957468 3.735530 3.152628 5.885319 5.410985 0.000000 3.661755 3.263024 4.574109 3.478257 4.425852 2.255618 6.146654 5.800092 0.982723 0.000000 3.282979 3.441892 2.354658 4.709915 4.996480 6.638854 0.965085 1.549648 6.470825 6.677137 0.000000 3.259433 2.975189 4.011807 3.662290 2.928352 3.280492 5.370569 4.949593 0.977757 1.547103 6.057736 0.000000 4.252924 4.184823 4.149405 5.701903 0.982634 6.547206 4.169245 3.537361 4.434515 5.205358 5.026456 3.732249 0.000000 4.927016 4.733168 4.935115 6.293634 1.546262 6.857620 5.037086 4.325486 4.377777 5.248235 5.853214 3.778525 0.965041 0.000000 2.737920 3.162826 3.526892 0.982716 5.651093 1.780740 5.303607 5.563519 4.267315 3.597177 5.645942 4.065336 6.506503 7.044620 0.000000 3.199991 3.555628 3.871959 1.547678 6.432558 2.297095 5.555220 5.882688 4.964405 4.259115 5.740792 4.868551 7.239419 7.803493 0.965062 0.000000 4.115902 3.922438 5.092752 3.128315 5.862193 0.984681 6.853469 6.723424 2.778983 1.798122 7.264965 3.149492 6.712912 6.888688 2.763651 3.229353 0.000000 4.812378 4.728656 5.792227 3.705600 6.278209 1.549109 7.573884 7.472071 3.260755 2.317911 8.041014 3.547595 7.173533 7.310623 3.188427 3.708652 0.965051 0.000000 2.742660 2.952346 3.212667 3.493697 1.785282 4.078211 4.366539 4.118048 2.821590 3.193118 5.218464 1.863454 2.761912 3.185308 4.088332 4.958115 4.346047 4.673884 0.000000 1.768855 2.119224 2.278421 2.671047 2.261345 3.674103 3.629904 3.493740 2.985744 3.190686 4.423968 2.172300 3.137236 3.721237 3.399439 4.195704 4.109515 4.574728 0.986804 0.000000 3.243180 3.656508 3.701714 3.663024 2.405097 4.238275 4.875381 4.776160 3.461151 3.672930 5.750526 2.502559 3.364318 3.798366 4.117420 5.039089 4.573629 4.733118 0.965133 1.560545 0.000000 3.522901 3.071538 3.163845 5.235528 3.068771 6.347575 2.759741 1.781459 4.673847 5.297033 3.202706 4.360550 2.790229 3.258979 6.169941 6.592815 6.582919 7.339760 3.990442 3.665293 4.850652 0.000000 3.075493 2.412060 2.953271 4.665996 3.176065 5.569992 3.076819 2.201910 3.911424 4.487272 3.464612 3.737022 3.145777 3.513866 5.553928 5.957526 5.747598 6.541816 3.724069 3.340625 4.644293 0.976674 0.000000 3.619272 3.299732 3.344643 5.302264 2.191343 6.336243 3.088812 2.201193 4.430710 5.137774 3.745685 3.973484 1.811863 2.317746 6.212069 6.759621 6.545657 7.210849 3.403730 3.286362 4.230546 0.981856 1.546341 0.000000 2.780945 1.815821 3.193135 3.796495 3.954163 4.120618 4.145838 3.555408 2.733883 3.069886 4.437349 2.944178 4.300548 4.527572 4.496254 4.842018 4.160869 5.028857 3.704249 3.252906 4.597966 2.835299 1.864488 3.187684 0.000000 2.980773 2.137951 3.598585 3.730589 3.742705 3.619529 4.766800 4.203425 1.759801 2.174518 5.184951 2.109372 4.225693 4.333149 4.306900 4.786334 3.505859 4.301161 3.266589 3.005488 4.131120 3.414176 2.497173 3.509032 0.988538 0.000000 3.421995 2.448577 3.838394 4.185262 4.913582 4.293441 4.760105 4.211510 3.231772 3.410979 4.886498 3.652226 5.231567 5.412884 4.781705 4.971158 4.256491 5.176826 4.601719 4.118387 5.465421 3.530115 2.569825 4.019975 0.964799 1.565692 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:.095,1.3537,-.2739;.0576,.9028,.5968;-.7564,1.8384,-.3367;1.7761,1.7634,-.6197;-1.759,-1.5466,-1.3708;3.4192,.3599,-.0543;-2.5082,2.3146,-.2106;-2.704,1.4914,.2964;1.4193,-2.0042,.5379;2.2613,-1.5008,.4793;-2.6385,3.0348,.4185;.9535,-1.7905,-.2949;-2.6865,-1.7507,-1.1184;-2.6765,-2.6785,-.8531;2.7396,1.826,-.8026;3.0381,2.6091,-.3241;3.7279,-.4647,.3864;4.3732,-.8493,-.2194;-.0758,-1.0172,-1.6421;-.0182,-.1071,-1.2648;.2533,-.954,-2.5471;-2.8033,-.0862,1.118;-1.9052,-.1769,1.491;-2.8132,-.7063,.3568;-.1087,-.2577,1.9834;.4671,-.9518,1.5784;.2767,-.0479,2.8426; 0.9401155 0.5083356 0.4392040 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= 2.10D-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 -688.325131802311 -688.325131802 1 6.859609260448e+02 -2.809826194711e+03 8.442980092024e+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. PT85.400S Sat Oct 1 23:06:57 2022 -19.13046 -19.12821 -19.12406 -19.12295 -19.12246 -19.12205 -19.12173 -19.11321 -19.11266 -1.02952 -1.01877 -1.01683 -1.01472 -1.01144 -1.00709 -0.99822 -0.99447 -0.99169 -0.54773 -0.53901 -0.53692 -0.53108 -0.52944 -0.52843 -0.52414 -0.52198 -0.51936 -0.43667 -0.42747 -0.42344 -0.40614 -0.39962 -0.39640 -0.38887 -0.38377 -0.37183 -0.33002 -0.32880 -0.32536 -0.32419 -0.32121 -0.32095 -0.32005 -0.31584 -0.31391 0.00405 0.03576 0.04678 0.05232 0.06943 0.07107 0.09777 0.10103 0.10988 0.11526 0.12182 0.13063 0.13400 0.13851 0.14853 0.15825 0.16056 0.16422 0.16805 0.17698 0.18104 0.18546 0.19244 0.19452 0.20554 0.21052 0.21630 0.22464 0.22976 0.23656 0.24856 0.25323 0.25901 0.26330 0.26841 0.27410 0.27586 0.27748 0.28686 0.28873 0.28953 0.29346 0.30201 0.31305 0.33163 0.34459 0.35636 0.37342 0.40403 0.41827 0.44218 0.46605 0.48507 0.49628 0.51001 0.51458 0.51583 0.53501 0.54541 0.55014 0.55442 0.57324 0.58829 0.59405 0.60337 0.61655 0.62326 0.62739 0.65139 0.65873 0.66160 0.70542 0.91247 0.93797 0.96389 0.97241 0.97909 0.98761 0.99360 1.00039 1.01437 1.01612 1.02627 1.03813 1.04514 1.04778 1.06572 1.06753 1.07364 1.07523 1.08711 1.09420 1.10255 1.10865 1.12656 1.13177 1.13881 1.15122 1.19521 1.23173 1.23888 1.25237 1.26868 1.27497 1.27996 1.28620 1.30310 1.31271 1.32534 1.33760 1.34595 1.35148 1.36467 1.37547 1.38856 1.39539 1.40540 1.41701 1.42683 1.43962 1.45022 1.47312 1.47644 1.50038 1.53485 1.57849 1.58657 1.59516 1.59914 1.62214 1.62528 1.63982 1.65215 1.66659 1.67715 1.72334 1.73900 1.75004 1.76128 1.77502 1.78649 1.80548 1.82815 1.85167 2.01964 2.02523 2.03193 2.03994 2.04523 2.05033 2.19953 2.25945 2.26753 2.29453 2.30482 2.31470 2.34294 2.35185 2.38483 2.40670 2.41624 2.45795 2.54687 2.55904 2.57545 2.59137 2.59698 2.61343 2.67736 2.68710 2.70251 2.70889 2.72037 2.73176 2.74861 2.77231 2.78483 2.82173 2.83074 2.85492 3.07122 3.07716 3.08005 3.08706 3.08896 3.09821 3.10442 3.11000 3.11725 3.13208 3.14042 3.14858 3.16623 3.17301 3.17776 3.18017 3.19166 3.20717 3.29267 3.29752 3.30712 3.32107 3.32263 3.33594 3.34877 3.35764 3.36558 3.68900 3.69111 3.70216 3.71239 3.72553 3.73717 3.75034 3.76155 3.77195 3.90071 3.90653 3.90926 3.91636 3.92492 3.93170 3.93916 3.94441 3.96173 4.99098 4.99850 5.00825 5.01620 5.02170 5.04538 5.05048 5.07174 5.11597 5.35658 5.37358 5.39422 5.39573 5.41628 5.43860 5.46522 5.48830 5.53215 5.64742 5.65054 5.66236 5.66486 5.66847 5.69031 5.70496 5.73021 5.75427 49.87156 49.87519 49.88290 49.89116 49.91025 49.91968 49.93757 49.94586 49.97948 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 -0.791348 0.393251 0.419678 0.421202 0.412078 0.421102 -0.742400 0.399707 -0.780810 0.416234 0.319903 0.376146 -0.738194 0.317534 -0.745698 0.322249 -0.749935 0.321505 -0.741218 0.412296 0.335447 -0.763362 0.387289 0.396712 -0.768077 0.401589 0.347118 -0.00000 4.5797 2.0284 0.2291 5.0140 -76.6446 -54.3034 -56.4247 4.7400 -6.0493 13.1557 -14.1870 8.1542 6.0329 4.7400 -6.0493 13.1557 99.3138 35.4558 6.9917 -16.2562 2.5684 -10.6756 16.8587 -3.4857 8.3811 4.9221 -1964.8374 -702.6010 -356.5900 -24.7913 -112.5376 103.2820 87.0500 9.6721 35.2511 -348.5030 -503.2801 -239.0779 72.9423 -34.0427 -29.7527 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF176water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3251318 RMSD=9.641e-10 Dipole=-0.3267805,-1.2306779,-1.5066636 Quadrupole=-5.5484134,7.0018414,-1.453428,-12.3125393,-1.2637263,-4.2684143 PG=C01 [X(H18O9)] 0 1.1240374129 -0.4514611852 -0.7059735684 0 0.6217115234 -0.904695741 0.0046937978 0 1.992868456 -0.2436116859 -0.2989573871 0 0.6171468366 -1.1157372821 -2.2600264698 0 -0.0813914764 2.5311864447 0.9382707959 0 -1.5225204077 -1.6489449597 -2.615793331 0 3.3066299786 0.2217635275 0.8710728052 0 2.6452568082 0.288472464 1.5999649515 0 -2.4989826155 -0.1506140545 -0.019529275 0 -2.5267258352 -0.7067628884 -0.8292662176 0 3.8622206853 -0.5323865643 1.1033791036 0 -1.9282325805 0.6040184186 -0.2660732812 0 0.205731729 2.8400669013 1.8258083592 0 -0.6109014746 3.0495618725 2.2954115326 0 0.1819159545 -1.4305456494 -3.0829478155 0 0.5846270361 -2.2871807917 -3.2709515541 0 -2.445124849 -1.7545228001 -2.2883008925 0 -3.004973006 -1.3986504609 -2.9891923675 0 -0.503543614 1.7540867188 -0.6125788286 0 0.1510429518 1.025498651 -0.7328242961 0 -0.4721077412 2.2795751261 -1.4215010868 0 1.2552194777 0.4097320677 2.7075246326 0 0.6326512171 -0.2367885733 2.3224108596 0 0.8805862801 1.2832273093 2.4611569037 0 -0.4858185509 -1.3792249113 1.3631508112 0 -1.2982531154 -1.0081756588 0.9395002156 0 -0.6685306572 -2.3099862001 1.5396081137 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.124,-.4515,-.706;.6217,-.9047,.0047;1.9929,-.2436,-.299;.6171,-1.1157,-2.26;-.0814,2.5312,.9383;-1.5225,-1.6489,-2.6158;3.3066,.2218,.8711;2.6453,.2885,1.6;-2.499,-.1506,-.0195;-2.5267,-.7068,-.8293;3.8622,-.5324,1.1034;-1.9282,.604,-.2661;.2057,2.8401,1.8258;-.6109,3.0496,2.2954;.1819,-1.4305,-3.0829;.5846,-2.2872,-3.271;-2.4451,-1.7545,-2.2883;-3.005,-1.3986,-2.9892;-.5035,1.7541,-.6126;.151,1.0255,-.7328;-.4721,2.2796,-1.4215;1.2552,.4097,2.7075;.6327,-.2368,2.3224;.8806,1.2832,2.4612;-.4858,-1.3792,1.3632;-1.2983,-1.0082,.9395;-.6685,-2.31,1.5396; 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 CONF176 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 45 591.2560406713 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) -0.0245715989 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981224 0.000000 0.981698 1.552194 0.000000 1.764449 2.274537 2.549315 0.000000 3.612864 3.629216 3.678694 4.900726 0.000000 3.476442 3.466784 4.438541 2.233620 5.672894 0.000000 2.775611 3.037813 1.819757 4.338895 4.100810 6.243275 0.000000 2.859889 2.839591 2.077169 4.580892 3.591965 6.236712 0.986483 0.000000 3.699728 3.210601 4.501495 3.957468 3.735530 3.152628 5.885319 5.410985 0.000000 3.661755 3.263024 4.574109 3.478257 4.425852 2.255618 6.146654 5.800092 0.982723 0.000000 3.282979 3.441892 2.354658 4.709915 4.996480 6.638854 0.965085 1.549648 6.470825 6.677137 0.000000 3.259433 2.975189 4.011807 3.662290 2.928352 3.280492 5.370569 4.949593 0.977757 1.547103 6.057736 0.000000 4.252924 4.184823 4.149405 5.701903 0.982634 6.547206 4.169245 3.537361 4.434515 5.205358 5.026456 3.732249 0.000000 4.927016 4.733168 4.935115 6.293634 1.546262 6.857620 5.037086 4.325486 4.377777 5.248235 5.853214 3.778525 0.965041 0.000000 2.737920 3.162826 3.526892 0.982716 5.651093 1.780740 5.303607 5.563519 4.267315 3.597177 5.645942 4.065336 6.506503 7.044620 0.000000 3.199991 3.555628 3.871959 1.547678 6.432558 2.297095 5.555220 5.882688 4.964405 4.259115 5.740792 4.868551 7.239419 7.803493 0.965062 0.000000 4.115902 3.922438 5.092752 3.128315 5.862193 0.984681 6.853469 6.723424 2.778983 1.798122 7.264965 3.149492 6.712912 6.888688 2.763651 3.229353 0.000000 4.812378 4.728656 5.792227 3.705600 6.278209 1.549109 7.573884 7.472071 3.260755 2.317911 8.041014 3.547595 7.173533 7.310623 3.188427 3.708652 0.965051 0.000000 2.742660 2.952346 3.212667 3.493697 1.785282 4.078211 4.366539 4.118048 2.821590 3.193118 5.218464 1.863454 2.761912 3.185308 4.088332 4.958115 4.346047 4.673884 0.000000 1.768855 2.119224 2.278421 2.671047 2.261345 3.674103 3.629904 3.493740 2.985744 3.190686 4.423968 2.172300 3.137236 3.721237 3.399439 4.195704 4.109515 4.574728 0.986804 0.000000 3.243180 3.656508 3.701714 3.663024 2.405097 4.238275 4.875381 4.776160 3.461151 3.672930 5.750526 2.502559 3.364318 3.798366 4.117420 5.039089 4.573629 4.733118 0.965133 1.560545 0.000000 3.522901 3.071538 3.163845 5.235528 3.068771 6.347575 2.759741 1.781459 4.673847 5.297033 3.202706 4.360550 2.790229 3.258979 6.169941 6.592815 6.582919 7.339760 3.990442 3.665293 4.850652 0.000000 3.075493 2.412060 2.953271 4.665996 3.176065 5.569992 3.076819 2.201910 3.911424 4.487272 3.464612 3.737022 3.145777 3.513866 5.553928 5.957526 5.747598 6.541816 3.724069 3.340625 4.644293 0.976674 0.000000 3.619272 3.299732 3.344643 5.302264 2.191343 6.336243 3.088812 2.201193 4.430710 5.137774 3.745685 3.973484 1.811863 2.317746 6.212069 6.759621 6.545657 7.210849 3.403730 3.286362 4.230546 0.981856 1.546341 0.000000 2.780945 1.815821 3.193135 3.796495 3.954163 4.120618 4.145838 3.555408 2.733883 3.069886 4.437349 2.944178 4.300548 4.527572 4.496254 4.842018 4.160869 5.028857 3.704249 3.252906 4.597966 2.835299 1.864488 3.187684 0.000000 2.980773 2.137951 3.598585 3.730589 3.742705 3.619529 4.766800 4.203425 1.759801 2.174518 5.184951 2.109372 4.225693 4.333149 4.306900 4.786334 3.505859 4.301161 3.266589 3.005488 4.131120 3.414176 2.497173 3.509032 0.988538 0.000000 3.421995 2.448577 3.838394 4.185262 4.913582 4.293441 4.760105 4.211510 3.231772 3.410979 4.886498 3.652226 5.231567 5.412884 4.781705 4.971158 4.256491 5.176826 4.601719 4.118387 5.465421 3.530115 2.569825 4.019975 0.964799 1.565692 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:.095,1.3537,-.2739;.0576,.9028,.5968;-.7564,1.8384,-.3367;1.7761,1.7634,-.6197;-1.759,-1.5466,-1.3708;3.4192,.3599,-.0543;-2.5082,2.3146,-.2106;-2.704,1.4914,.2964;1.4193,-2.0042,.5379;2.2613,-1.5008,.4793;-2.6385,3.0348,.4185;.9535,-1.7905,-.2949;-2.6865,-1.7507,-1.1184;-2.6765,-2.6785,-.8531;2.7396,1.826,-.8026;3.0381,2.6091,-.3241;3.7279,-.4647,.3864;4.3732,-.8493,-.2194;-.0758,-1.0172,-1.6421;-.0182,-.1071,-1.2648;.2533,-.954,-2.5471;-2.8033,-.0862,1.118;-1.9052,-.1769,1.491;-2.8132,-.7063,.3568;-.1087,-.2577,1.9834;.4671,-.9518,1.5784;.2767,-.0479,2.8426; 0.9401155 0.5083356 0.4392040 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= 2.10D-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 -688.325131802311 -688.325131802 1 6.859609260448e+02 -2.809826194711e+03 8.442980092024e+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 7.8083 158.79 0.0556 0.000 44 46 0.26055 45 46 0.62852 45 47 -0.10841 -688.038183468 2 Singlet-A 7.8490 157.96 0.0484 0.000 44 46 0.63729 45 46 -0.24721 3 Singlet-A 7.9656 155.65 0.0517 0.000 42 46 0.14264 42 47 0.16146 43 46 0.63325 4 Singlet-A 7.9785 155.40 0.0057 0.000 38 46 0.11712 39 46 -0.21004 41 46 -0.19694 42 46 0.57904 43 46 -0.10025 43 47 0.14715 5 Singlet-A 8.0032 154.92 0.0484 0.000 39 46 -0.17235 40 46 0.17654 41 46 0.59425 41 47 -0.14051 42 46 0.12578 43 46 -0.12075 6 Singlet-A 8.0369 154.27 0.0755 0.000 39 46 -0.34895 40 46 0.51435 41 46 -0.16834 42 46 -0.20095 7 Singlet-A 8.0727 153.58 0.0209 0.000 38 46 -0.13887 39 46 0.50114 40 46 0.38441 40 47 0.14921 42 46 0.15451 8 Singlet-A 8.1355 152.40 0.1846 0.000 38 46 0.65187 39 46 0.13853 9 Singlet-A 8.1838 151.50 0.1237 0.000 37 46 0.66928 37 49 -0.11388 10 Singlet-A 8.7966 140.95 0.0257 0.000 43 48 0.12756 45 46 0.15792 45 47 0.60212 45 48 -0.15642 45 50 -0.11602 11 Singlet-A 8.8316 140.39 0.0013 0.000 42 46 0.12788 42 47 -0.28346 42 50 -0.10469 43 47 -0.22633 44 47 0.54567 12 Singlet-A 8.8424 140.22 0.0105 0.000 42 46 -0.18741 42 47 0.36644 42 50 0.14385 43 47 0.30970 44 47 0.39689 13 Singlet-A 8.8810 139.61 0.0507 0.000 41 46 0.15185 41 47 0.33637 41 48 0.29090 41 50 -0.10528 41 51 0.13005 42 47 -0.27408 43 46 0.16780 43 47 0.30029 43 50 -0.10541 14 Singlet-A 8.8976 139.35 0.0190 0.000 41 46 0.16756 41 47 0.39038 41 50 -0.10177 42 47 0.17316 42 48 -0.16355 43 47 -0.12178 43 48 0.26934 43 51 0.10258 44 47 0.12845 45 47 -0.24143 45 48 -0.14612 15 Singlet-A 8.9584 138.40 0.0357 0.000 39 46 -0.12774 39 47 0.21441 40 46 -0.17695 40 47 0.54214 40 49 0.11005 40 51 -0.14278 43 47 -0.11583 16 Singlet-A 9.0174 137.50 0.0126 0.000 43 47 -0.10805 43 48 0.13780 45 48 0.61194 45 49 -0.10944 17 Singlet-A 9.0661 136.76 0.0050 0.000 39 47 0.59792 40 47 -0.22686 42 47 -0.10842 18 Singlet-A 9.0965 136.30 0.0202 0.000 37 49 0.14562 44 48 0.43388 44 49 -0.38573 45 48 -0.10896 45 49 -0.22025 19 Singlet-A 9.1593 135.36 0.0153 0.000 37 49 -0.16304 38 47 -0.15719 39 48 0.11699 44 48 0.41575 44 49 0.20105 45 48 0.10845 45 49 0.36173 20 Singlet-A 9.1661 135.26 0.0488 0.000 37 47 -0.12369 38 47 -0.26935 40 47 0.17049 41 47 -0.10543 41 48 -0.20885 42 47 -0.17043 42 48 -0.13219 43 47 0.30815 43 48 0.24287 44 48 -0.10611 44 49 0.20618 45 49 -0.17504 PT3251.200S Sat Oct 1 23:18:51 2022 -19.13046 -19.12821 -19.12406 -19.12295 -19.12246 -19.12205 -19.12173 -19.11321 -19.11266 -1.02952 -1.01877 -1.01683 -1.01472 -1.01144 -1.00709 -0.99822 -0.99447 -0.99169 -0.54773 -0.53901 -0.53692 -0.53108 -0.52944 -0.52843 -0.52414 -0.52198 -0.51936 -0.43667 -0.42747 -0.42344 -0.40614 -0.39962 -0.39640 -0.38887 -0.38377 -0.37183 -0.33002 -0.32880 -0.32536 -0.32419 -0.32121 -0.32095 -0.32005 -0.31584 -0.31391 0.00405 0.03576 0.04678 0.05232 0.06943 0.07107 0.09777 0.10103 0.10988 0.11526 0.12182 0.13063 0.13400 0.13851 0.14853 0.15825 0.16056 0.16422 0.16805 0.17698 0.18104 0.18546 0.19244 0.19452 0.20554 0.21052 0.21630 0.22464 0.22976 0.23656 0.24856 0.25323 0.25901 0.26330 0.26841 0.27410 0.27586 0.27748 0.28686 0.28873 0.28953 0.29346 0.30201 0.31305 0.33163 0.34459 0.35636 0.37342 0.40403 0.41827 0.44218 0.46605 0.48507 0.49628 0.51001 0.51458 0.51583 0.53501 0.54541 0.55014 0.55442 0.57324 0.58829 0.59405 0.60337 0.61655 0.62326 0.62739 0.65139 0.65873 0.66160 0.70542 0.91247 0.93797 0.96389 0.97241 0.97909 0.98761 0.99360 1.00039 1.01437 1.01612 1.02627 1.03813 1.04514 1.04778 1.06572 1.06753 1.07364 1.07523 1.08711 1.09420 1.10255 1.10865 1.12656 1.13177 1.13881 1.15122 1.19521 1.23173 1.23888 1.25237 1.26868 1.27497 1.27996 1.28620 1.30310 1.31271 1.32534 1.33760 1.34595 1.35148 1.36467 1.37547 1.38856 1.39539 1.40540 1.41701 1.42683 1.43962 1.45022 1.47312 1.47644 1.50038 1.53485 1.57849 1.58657 1.59516 1.59914 1.62214 1.62528 1.63982 1.65215 1.66659 1.67715 1.72334 1.73900 1.75004 1.76128 1.77502 1.78649 1.80548 1.82815 1.85167 2.01964 2.02523 2.03193 2.03994 2.04523 2.05033 2.19953 2.25945 2.26753 2.29453 2.30482 2.31470 2.34294 2.35185 2.38483 2.40670 2.41624 2.45795 2.54687 2.55904 2.57545 2.59137 2.59698 2.61343 2.67736 2.68710 2.70251 2.70889 2.72037 2.73176 2.74861 2.77231 2.78483 2.82173 2.83074 2.85492 3.07122 3.07716 3.08005 3.08706 3.08896 3.09821 3.10442 3.11000 3.11725 3.13208 3.14042 3.14858 3.16623 3.17301 3.17776 3.18017 3.19166 3.20717 3.29267 3.29752 3.30712 3.32107 3.32263 3.33594 3.34877 3.35764 3.36558 3.68900 3.69111 3.70216 3.71239 3.72553 3.73717 3.75034 3.76155 3.77195 3.90071 3.90653 3.90926 3.91636 3.92492 3.93170 3.93916 3.94441 3.96173 4.99098 4.99850 5.00825 5.01620 5.02170 5.04538 5.05048 5.07174 5.11597 5.35658 5.37358 5.39422 5.39573 5.41628 5.43860 5.46522 5.48830 5.53215 5.64742 5.65054 5.66236 5.66486 5.66847 5.69031 5.70496 5.73021 5.75427 49.87156 49.87519 49.88290 49.89116 49.91025 49.91968 49.93757 49.94586 49.97948 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 -0.791348 0.393251 0.419678 0.421202 0.412078 0.421102 -0.742400 0.399707 -0.780810 0.416234 0.319903 0.376146 -0.738194 0.317534 -0.745698 0.322249 -0.749935 0.321505 -0.741218 0.412296 0.335447 -0.763362 0.387289 0.396712 -0.768077 0.401589 0.347118 -0.00000 4.5797 2.0284 0.2291 5.0140 -76.6446 -54.3034 -56.4247 4.7400 -6.0493 13.1557 -14.1870 8.1542 6.0329 4.7400 -6.0493 13.1557 99.3138 35.4558 6.9917 -16.2562 2.5684 -10.6756 16.8587 -3.4857 8.3811 4.9221 -1964.8374 -702.6010 -356.5900 -24.7913 -112.5376 103.2820 87.0500 9.6721 35.2511 -348.5030 -503.2801 -239.0779 72.9423 -34.0427 -29.7527 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 01-Oct-2022 0 Electronicspectrum 9Agua-solo CONF176 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3251318 RMSD=9.641e-10 PG=C01 [X(H18O9)] 0 1.1240374129 -0.4514611852 -0.7059735684 0 0.6217115234 -0.904695741 0.0046937978 0 1.992868456 -0.2436116859 -0.2989573871 0 0.6171468366 -1.1157372821 -2.2600264698 0 -0.0813914764 2.5311864447 0.9382707959 0 -1.5225204077 -1.6489449597 -2.615793331 0 3.3066299786 0.2217635275 0.8710728052 0 2.6452568082 0.288472464 1.5999649515 0 -2.4989826155 -0.1506140545 -0.019529275 0 -2.5267258352 -0.7067628884 -0.8292662176 0 3.8622206853 -0.5323865643 1.1033791036 0 -1.9282325805 0.6040184186 -0.2660732812 0 0.205731729 2.8400669013 1.8258083592 0 -0.6109014746 3.0495618725 2.2954115326 0 0.1819159545 -1.4305456494 -3.0829478155 0 0.5846270361 -2.2871807917 -3.2709515541 0 -2.445124849 -1.7545228001 -2.2883008925 0 -3.004973006 -1.3986504609 -2.9891923675 0 -0.503543614 1.7540867188 -0.6125788286 0 0.1510429518 1.025498651 -0.7328242961 0 -0.4721077412 2.2795751261 -1.4215010868 0 1.2552194777 0.4097320677 2.7075246326 0 0.6326512171 -0.2367885733 2.3224108596 0 0.8805862801 1.2832273093 2.4611569037 0 -0.4858185509 -1.3792249113 1.3631508112 0 -1.2982531154 -1.0081756588 0.9395002156 0 -0.6685306572 -2.3099862001 1.5396081137 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.124,-.4515,-.706;.6217,-.9047,.0047;1.9929,-.2436,-.299;.6171,-1.1157,-2.26;-.0814,2.5312,.9383;-1.5225,-1.6489,-2.6158;3.3066,.2218,.8711;2.6453,.2885,1.6;-2.499,-.1506,-.0195;-2.5267,-.7068,-.8293;3.8622,-.5324,1.1034;-1.9282,.604,-.2661;.2057,2.8401,1.8258;-.6109,3.0496,2.2954;.1819,-1.4305,-3.0829;.5846,-2.2872,-3.271;-2.4451,-1.7545,-2.2883;-3.005,-1.3986,-2.9892;-.5035,1.7541,-.6126;.151,1.0255,-.7328;-.4721,2.2796,-1.4215;1.2552,.4097,2.7075;.6327,-.2368,2.3224;.8806,1.2832,2.4612;-.4858,-1.3792,1.3632;-1.2983,-1.0082,.9395;-.6685,-2.31,1.5396; 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 CONF176 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 45 591.2560406713 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) -0.0245715989 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981224 0.000000 0.981698 1.552194 0.000000 1.764449 2.274537 2.549315 0.000000 3.612864 3.629216 3.678694 4.900726 0.000000 3.476442 3.466784 4.438541 2.233620 5.672894 0.000000 2.775611 3.037813 1.819757 4.338895 4.100810 6.243275 0.000000 2.859889 2.839591 2.077169 4.580892 3.591965 6.236712 0.986483 0.000000 3.699728 3.210601 4.501495 3.957468 3.735530 3.152628 5.885319 5.410985 0.000000 3.661755 3.263024 4.574109 3.478257 4.425852 2.255618 6.146654 5.800092 0.982723 0.000000 3.282979 3.441892 2.354658 4.709915 4.996480 6.638854 0.965085 1.549648 6.470825 6.677137 0.000000 3.259433 2.975189 4.011807 3.662290 2.928352 3.280492 5.370569 4.949593 0.977757 1.547103 6.057736 0.000000 4.252924 4.184823 4.149405 5.701903 0.982634 6.547206 4.169245 3.537361 4.434515 5.205358 5.026456 3.732249 0.000000 4.927016 4.733168 4.935115 6.293634 1.546262 6.857620 5.037086 4.325486 4.377777 5.248235 5.853214 3.778525 0.965041 0.000000 2.737920 3.162826 3.526892 0.982716 5.651093 1.780740 5.303607 5.563519 4.267315 3.597177 5.645942 4.065336 6.506503 7.044620 0.000000 3.199991 3.555628 3.871959 1.547678 6.432558 2.297095 5.555220 5.882688 4.964405 4.259115 5.740792 4.868551 7.239419 7.803493 0.965062 0.000000 4.115902 3.922438 5.092752 3.128315 5.862193 0.984681 6.853469 6.723424 2.778983 1.798122 7.264965 3.149492 6.712912 6.888688 2.763651 3.229353 0.000000 4.812378 4.728656 5.792227 3.705600 6.278209 1.549109 7.573884 7.472071 3.260755 2.317911 8.041014 3.547595 7.173533 7.310623 3.188427 3.708652 0.965051 0.000000 2.742660 2.952346 3.212667 3.493697 1.785282 4.078211 4.366539 4.118048 2.821590 3.193118 5.218464 1.863454 2.761912 3.185308 4.088332 4.958115 4.346047 4.673884 0.000000 1.768855 2.119224 2.278421 2.671047 2.261345 3.674103 3.629904 3.493740 2.985744 3.190686 4.423968 2.172300 3.137236 3.721237 3.399439 4.195704 4.109515 4.574728 0.986804 0.000000 3.243180 3.656508 3.701714 3.663024 2.405097 4.238275 4.875381 4.776160 3.461151 3.672930 5.750526 2.502559 3.364318 3.798366 4.117420 5.039089 4.573629 4.733118 0.965133 1.560545 0.000000 3.522901 3.071538 3.163845 5.235528 3.068771 6.347575 2.759741 1.781459 4.673847 5.297033 3.202706 4.360550 2.790229 3.258979 6.169941 6.592815 6.582919 7.339760 3.990442 3.665293 4.850652 0.000000 3.075493 2.412060 2.953271 4.665996 3.176065 5.569992 3.076819 2.201910 3.911424 4.487272 3.464612 3.737022 3.145777 3.513866 5.553928 5.957526 5.747598 6.541816 3.724069 3.340625 4.644293 0.976674 0.000000 3.619272 3.299732 3.344643 5.302264 2.191343 6.336243 3.088812 2.201193 4.430710 5.137774 3.745685 3.973484 1.811863 2.317746 6.212069 6.759621 6.545657 7.210849 3.403730 3.286362 4.230546 0.981856 1.546341 0.000000 2.780945 1.815821 3.193135 3.796495 3.954163 4.120618 4.145838 3.555408 2.733883 3.069886 4.437349 2.944178 4.300548 4.527572 4.496254 4.842018 4.160869 5.028857 3.704249 3.252906 4.597966 2.835299 1.864488 3.187684 0.000000 2.980773 2.137951 3.598585 3.730589 3.742705 3.619529 4.766800 4.203425 1.759801 2.174518 5.184951 2.109372 4.225693 4.333149 4.306900 4.786334 3.505859 4.301161 3.266589 3.005488 4.131120 3.414176 2.497173 3.509032 0.988538 0.000000 3.421995 2.448577 3.838394 4.185262 4.913582 4.293441 4.760105 4.211510 3.231772 3.410979 4.886498 3.652226 5.231567 5.412884 4.781705 4.971158 4.256491 5.176826 4.601719 4.118387 5.465421 3.530115 2.569825 4.019975 0.964799 1.565692 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:.095,1.3537,-.2739;.0576,.9028,.5968;-.7564,1.8384,-.3367;1.7761,1.7634,-.6197;-1.759,-1.5466,-1.3708;3.4192,.3599,-.0543;-2.5082,2.3146,-.2106;-2.704,1.4914,.2964;1.4193,-2.0042,.5379;2.2613,-1.5008,.4793;-2.6385,3.0348,.4185;.9535,-1.7905,-.2949;-2.6865,-1.7507,-1.1184;-2.6765,-2.6785,-.8531;2.7396,1.826,-.8026;3.0381,2.6091,-.3241;3.7279,-.4647,.3864;4.3732,-.8493,-.2194;-.0758,-1.0172,-1.6421;-.0182,-.1071,-1.2648;.2533,-.954,-2.5471;-2.8033,-.0862,1.118;-1.9052,-.1769,1.491;-2.8132,-.7063,.3568;-.1087,-.2577,1.9834;.4671,-.9518,1.5784;.2767,-.0479,2.8426; 0.9401155 0.5083356 0.4392040 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= 1.33D-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 -688.332231509867 -688.349369950195 -0.017138440328 -688.349445938828 -0.000075988633 -688.349460267233 -0.000014328405 -688.349468155933 -0.000007888700 -688.349468213640 -0.000000057707 -688.349468227423 -0.000000013783 -688.349468227718 -0.000000000295 -688.349468228 8 6.858996910268e+02 -2.810002635181e+03 8.445113482656e+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. PT1010.200S Sat Oct 1 23:23:10 2022 -19.13017 -19.12787 -19.12393 -19.12281 -19.12220 -19.12178 -19.12151 -19.11308 -19.11254 -1.02858 -1.01781 -1.01585 -1.01367 -1.01041 -1.00599 -0.99718 -0.99337 -0.99062 -0.54668 -0.53794 -0.53586 -0.52993 -0.52833 -0.52727 -0.52310 -0.52093 -0.51832 -0.43660 -0.42758 -0.42356 -0.40637 -0.39972 -0.39659 -0.38901 -0.38405 -0.37209 -0.33030 -0.32898 -0.32555 -0.32449 -0.32149 -0.32117 -0.32026 -0.31606 -0.31414 0.00295 0.03445 0.04486 0.05059 0.06793 0.06911 0.09649 0.09977 0.10893 0.11414 0.12083 0.12964 0.13295 0.13723 0.14679 0.15635 0.15882 0.16278 0.16630 0.17492 0.17906 0.18336 0.18991 0.19185 0.20253 0.20685 0.21246 0.22055 0.22716 0.23311 0.24406 0.24691 0.25571 0.25875 0.26396 0.27052 0.27152 0.27516 0.28290 0.28357 0.28649 0.29011 0.29480 0.30552 0.32149 0.33119 0.34208 0.36387 0.38755 0.40258 0.42012 0.45240 0.45873 0.47512 0.48658 0.49435 0.49543 0.50098 0.50651 0.52082 0.53149 0.53453 0.53876 0.53991 0.55868 0.56688 0.57581 0.58421 0.58598 0.59061 0.61533 0.62402 0.62654 0.63225 0.64518 0.64696 0.66516 0.67552 0.68502 0.69861 0.70653 0.71907 0.72793 0.74562 0.75434 0.76030 0.77600 0.78381 0.78944 0.80401 0.81377 0.81859 0.82258 0.83381 0.84713 0.85044 0.86663 0.86986 0.88348 0.88923 0.89295 0.90177 0.91253 0.92224 0.92441 0.93475 0.93741 0.94578 0.94828 0.96151 0.96846 0.97549 0.97638 0.98805 1.00486 1.00897 1.01936 1.03031 1.03120 1.03504 1.03577 1.04954 1.05378 1.06358 1.06851 1.08602 1.08820 1.09232 1.09407 1.10726 1.11303 1.12017 1.12956 1.13986 1.14776 1.15840 1.16277 1.17097 1.17917 1.18877 1.21011 1.22248 1.22270 1.22938 1.23661 1.25818 1.27167 1.29448 1.30832 1.31675 1.32058 1.33372 1.33866 1.34738 1.35839 1.36907 1.37405 1.38331 1.39138 1.42283 1.44187 1.45024 1.46860 1.47747 1.49569 1.51069 1.51495 1.52019 1.53760 1.55655 1.56563 1.56744 1.57473 1.58334 1.59723 1.59913 1.60544 1.61960 1.63407 1.65364 1.67166 1.69394 1.70604 1.75799 1.77666 1.81580 1.82411 1.84577 1.86193 1.87175 1.90510 1.94003 1.98644 2.03456 2.07784 2.11175 2.16801 2.18222 2.20473 2.21389 2.22094 2.24209 2.26790 2.27663 2.33393 2.34112 2.38390 2.69361 2.71349 2.72104 2.72963 2.75066 2.75487 2.76287 2.76855 2.77311 2.80002 2.81651 2.84385 2.85698 2.86740 2.90012 2.94194 2.97889 3.01048 3.10909 3.11229 3.12419 3.13594 3.15338 3.16561 3.18302 3.20313 3.21530 3.22127 3.24781 3.26528 3.27574 3.28309 3.29283 3.30997 3.32539 3.33112 3.34859 3.36764 3.37134 3.37518 3.39099 3.39924 3.40940 3.42386 3.45065 3.45421 3.45813 3.46629 3.47435 3.48010 3.48645 3.50439 3.50816 3.52988 3.54368 3.54905 3.56409 3.57811 3.58574 3.59295 3.62640 3.63845 3.65929 3.77509 3.78675 3.79281 3.81739 3.85600 3.89339 3.93227 3.96220 3.97721 4.00657 4.02224 4.02902 4.02934 4.03955 4.05789 4.12339 4.13839 4.14484 4.16310 4.17872 4.19169 4.21107 4.21830 4.22815 4.25956 4.26364 4.30048 4.30536 4.32057 4.33265 4.34315 4.35480 4.36533 4.41350 4.42993 4.43520 4.63167 4.63444 4.64150 4.65324 4.65949 4.66436 4.73957 4.74987 4.77235 4.83355 4.84651 4.85923 4.86509 4.87880 4.89329 4.90802 4.91265 4.92294 5.02842 5.03065 5.03550 5.03829 5.04231 5.06907 5.13179 5.13898 5.14823 5.17307 5.18201 5.18859 5.20647 5.21779 5.22956 5.23977 5.24255 5.25155 5.27357 5.29005 5.29817 5.30441 5.31694 5.31915 5.32547 5.34487 5.35390 5.36669 5.36845 5.37118 5.38529 5.39028 5.39342 5.39805 5.40921 5.42212 5.43094 5.43790 5.44965 5.45417 5.47924 5.49843 5.53395 5.54360 5.57511 5.57839 5.58386 5.58554 5.60030 5.60292 5.60679 5.60953 5.61699 5.62719 5.64650 5.66389 5.68975 5.69321 5.69459 5.72553 5.73721 5.74201 5.76318 5.78776 5.79945 5.85403 5.85986 5.88903 5.90813 5.93216 5.93570 5.95062 6.92684 6.93827 6.94646 6.95431 6.96954 6.98060 6.99153 6.99559 7.00461 7.01113 7.02631 7.04568 7.05757 7.07361 7.09782 7.10722 7.11091 7.18564 14.35258 14.36652 14.36943 14.37642 14.37995 14.38343 14.38555 14.38615 14.39006 14.39690 14.40086 14.40245 14.40795 14.41415 14.41748 14.43694 14.44064 14.44692 14.44940 14.45358 14.47355 14.47921 14.48504 14.49423 14.51318 14.54959 14.57854 14.66591 14.67122 14.67434 14.68098 14.68419 14.68872 14.69443 14.70326 14.71079 15.05700 15.06367 15.06595 15.06768 15.06921 15.07138 15.08280 15.08413 15.09396 50.00311 50.00368 50.01026 50.02102 50.03035 50.04320 50.06450 50.07147 50.10427 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 -0.823531 0.429285 0.422281 0.486125 0.480385 0.485326 -0.806339 0.494282 -0.861362 0.460925 0.291385 0.410776 -0.787975 0.292755 -0.801072 0.300745 -0.787417 0.298891 -0.774976 0.486286 0.299058 -0.838997 0.405573 0.443799 -0.750717 0.452041 0.292467 -0.00000 4.3836 1.9558 0.1837 4.8036 -75.3640 -53.9730 -55.7822 4.4887 -5.6561 12.5463 -13.6576 7.7334 5.9242 4.4887 -5.6561 12.5463 95.3213 34.2760 6.9829 -15.7827 2.1909 -10.6020 16.5169 -3.1771 8.0480 4.5721 -1943.6187 -699.1501 -354.4108 -23.1409 -107.4433 98.9133 82.8164 9.0534 34.3577 -347.3706 -494.7989 -237.4182 69.3671 -31.7448 -29.7696 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF176 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3494682 RMSD=8.334e-09 Dipole=-0.3057337,-1.1696889,-1.4526021 Quadrupole=-5.3002538,6.7764388,-1.476185,-11.6916484,-1.2537448,-4.153114 PG=C01 [X(H18O9)] 0 1.1240374129 -0.4514611852 -0.7059735684 0 0.6217115234 -0.904695741 0.0046937978 0 1.992868456 -0.2436116859 -0.2989573871 0 0.6171468366 -1.1157372821 -2.2600264698 0 -0.0813914764 2.5311864447 0.9382707959 0 -1.5225204077 -1.6489449597 -2.615793331 0 3.3066299786 0.2217635275 0.8710728052 0 2.6452568082 0.288472464 1.5999649515 0 -2.4989826155 -0.1506140545 -0.019529275 0 -2.5267258352 -0.7067628884 -0.8292662176 0 3.8622206853 -0.5323865643 1.1033791036 0 -1.9282325805 0.6040184186 -0.2660732812 0 0.205731729 2.8400669013 1.8258083592 0 -0.6109014746 3.0495618725 2.2954115326 0 0.1819159545 -1.4305456494 -3.0829478155 0 0.5846270361 -2.2871807917 -3.2709515541 0 -2.445124849 -1.7545228001 -2.2883008925 0 -3.004973006 -1.3986504609 -2.9891923675 0 -0.503543614 1.7540867188 -0.6125788286 0 0.1510429518 1.025498651 -0.7328242961 0 -0.4721077412 2.2795751261 -1.4215010868 0 1.2552194777 0.4097320677 2.7075246326 0 0.6326512171 -0.2367885733 2.3224108596 0 0.8805862801 1.2832273093 2.4611569037 0 -0.4858185509 -1.3792249113 1.3631508112 0 -1.2982531154 -1.0081756588 0.9395002156 0 -0.6685306572 -2.3099862001 1.5396081137