Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF21 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:2.4125,-.0351,1.4806;2.2744,.5624,.7038;3.3648,-.1036,1.5987;-1.0396,1.1923,.4172;-1.4272,.9743,-1.7404;.0008,-.3621,-2.3967;1.8599,1.4619,-.6797;1.702,.7368,-1.3109;-1.2096,-.0994,1.4803;-.6615,-.7814,1.0417;.9571,1.7731,-.4791;-.6553,.199,2.2305;-1.5688,.3094,-2.4422;-2.0536,-.4079,-1.9887;-.8807,1.8968,-.2626;-1.3528,2.6761,.046;.9087,-.7094,-2.2178;1.1997,-1.1354,-3.0294;-2.7735,-1.7472,-.9779;-2.8423,-1.3003,-.1275;-2.0073,-2.3215,-.8723;.6245,.766,3.3876;1.3535,.5162,2.7824;.5723,1.7244,3.3146;.6024,-1.9062,.3028;1.3206,-1.4344,.7582;.6787,-1.5974,-.6193; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211517/Gau-14304.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211517/" 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 CONF21 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 4 5 5 6 6 7 7 8 9 9 10 11 12 13 14 15 17 17 19 19 22 22 25 25 2 3 23 26 7 9 15 13 15 13 17 8 11 17 10 12 25 15 22 14 19 16 18 27 20 21 23 24 26 27 0.9896 0.9621 1.7664 1.9163 1.7014 1.6816 0.9917 0.977 1.8258 1.7078 0.9884 0.9742 0.9757 1.8823 0.9787 0.9793 1.8463 1.8546 1.8161 0.9774 1.8258 0.9619 0.9617 1.843 0.9631 0.9633 0.9799 0.9626 0.9726 0.9754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 23 2 2 8 7 4 4 10 7 5 5 6 4 4 4 5 5 11 6 6 6 8 8 18 14 14 20 12 12 23 10 10 26 1 1 1 1 1 1 1 7 7 7 8 9 9 9 11 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 26 3 23 26 23 26 26 8 11 11 17 10 12 12 15 6 14 14 5 11 16 11 16 16 8 18 27 18 27 27 20 21 21 23 24 24 26 27 27 25 106.1074 107.8428 93.7579 121.6832 123.938 99.4433 99.9548 103.1145 102.7512 162.2253 101.2639 101.1273 103.8052 164.1677 96.6211 103.77 98.9159 98.5032 101.0359 106.0779 99.6977 121.4661 125.297 101.7939 106.3081 102.2186 128.2746 90.2815 123.7995 100.1739 100.6245 103.6951 92.9286 102.9589 104.3157 91.2933 103.8328 103.3739 162.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 9 13 13 9 9 13 1 17 1 9 13 13 9 9 13 1 17 2 4 5 6 10 12 14 23 27 2 4 5 6 10 12 14 23 27 7 15 15 17 25 22 19 22 25 7 15 15 17 25 22 19 22 25 9 1 8 9 5 2 1 4 2 9 1 8 9 5 2 1 4 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.8073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.556 169.3531 171.2306 181.2794 169.1335 172.2185 170.1347 169.7417 184.3191 175.3213 190.1262 182.7428 170.8526 179.8379 179.9786 174.5997 176.5475 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3 3 23 23 26 26 2 2 3 3 26 26 2 3 23 10 10 10 12 12 12 4 4 10 10 4 4 12 12 6 6 6 14 14 14 5 5 5 14 14 14 2 11 2 8 7 7 7 7 7 7 5 5 6 6 6 6 8 8 18 18 10 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 7 7 7 7 8 8 8 11 11 11 13 13 13 13 17 17 17 17 17 17 25 25 7 7 7 7 7 7 22 22 22 22 22 22 26 26 26 15 15 15 15 15 15 22 22 22 22 25 25 25 25 15 15 15 15 15 15 17 17 17 17 17 17 8 8 11 11 17 17 17 15 15 15 19 19 19 19 25 25 25 25 25 25 26 26 8 11 8 11 8 11 12 24 12 24 12 24 25 25 25 5 11 16 5 11 16 23 24 23 24 26 27 26 27 4 11 16 4 11 16 8 18 27 8 18 27 17 17 15 15 6 18 27 4 5 16 20 21 20 21 10 26 10 26 10 26 1 1 98.6004 -156.5167 -127.1565 -22.2735 -27.5078 77.3751 66.0319 -36.2304 -169.6341 88.1037 -29.6568 -131.9191 -38.5172 -150.8092 70.2795 54.8062 -46.0663 -178.4263 161.0792 60.2067 -72.1533 -74.301 30.2239 28.3794 132.9043 81.4844 -21.8459 -21.4181 -124.7484 -81.4425 20.345 164.1674 17.3717 119.1592 -97.0184 -18.2403 -155.238 73.1713 -122.7211 100.2811 -31.3096 75.3011 -30.7151 -82.0945 21.4801 50.5058 172.5215 -52.0408 62.984 -37.745 -178.0829 4.5579 -100.8795 102.3499 -3.0875 -32.957 -125.6452 68.3856 -24.3026 -154.5194 112.7924 -42.3566 62.191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 611.6396112707 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= 2.12D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 25 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00191 0.00291 0.00410 0.00444 0.00542 0.00633 0.00685 0.00706 0.00804 0.00988 0.01186 0.01499 0.01810 0.02145 0.02300 0.02587 0.03048 0.03392 0.03476 0.03867 0.04023 0.04044 0.04267 0.04318 0.04433 0.04687 0.05016 0.05277 0.05371 0.05472 0.05698 0.05851 0.05882 0.05929 0.06191 0.06376 0.06479 0.06684 0.06805 0.06872 0.06961 0.07361 0.07478 0.07889 0.08048 0.08824 0.09032 0.09276 0.09838 0.10457 0.10845 0.11329 0.12367 0.14504 0.15734 0.33174 0.43525 0.44319 0.46781 0.47304 0.47823 0.48901 0.49250 0.50485 0.50696 0.51243 0.52610 0.53774 0.54884 0.54985 0.55048 0.55131 0.55373 0.56976 -1.98110983e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 1.86936 1.82323 3.40435 3.57271 3.30226 3.33445 1.86606 1.84733 3.53589 3.32827 1.86679 1.84714 1.85029 3.54289 1.86117 1.85352 3.40452 3.45168 3.47570 1.85130 3.51433 1.82315 1.82311 3.43208 1.84696 1.82382 1.85592 1.82361 1.84478 1.85078 1.85464 1.97759 1.59373 2.10202 2.19211 1.68545 1.80001 1.78311 1.79926 2.87246 1.84195 1.74590 1.81076 2.88673 1.68864 1.79664 1.86787 1.63648 1.76374 1.85886 1.68265 2.17882 2.22284 1.77441 1.86012 1.87754 2.21966 1.48624 2.18655 1.68014 1.96674 1.83050 1.62962 1.93917 1.83440 1.61780 1.73958 1.82360 2.81719 2.99939 3.06764 3.00418 2.99952 3.16951 2.83430 2.97918 3.03955 3.04565 3.22481 2.99089 3.44782 3.25478 3.04417 3.19839 2.98521 2.99678 3.00904 1.88969 -2.54956 -1.98785 -0.14391 -0.32264 1.52130 0.99224 -0.95468 -3.02106 1.31520 -0.62600 -2.57292 -0.86517 -2.80523 1.11827 1.14752 -0.53599 -2.89840 3.01693 1.33343 -1.02899 -1.23461 0.60154 0.61842 2.45457 1.27003 -0.56007 -0.53456 -2.36466 -1.40557 0.35587 2.96148 0.46374 2.22518 -1.45240 -0.18426 -2.53450 1.32486 -2.00922 1.92373 -0.50010 1.38234 -0.46851 -1.37292 0.49080 0.75569 2.87594 -1.11135 0.84020 -0.81996 2.95006 -0.64363 -2.52454 1.07583 -0.80508 -0.44945 -2.08450 1.30015 -0.33491 -2.66212 1.98601 -0.55808 1.19965 0.00002 0.00000 -0.00002 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00002 -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 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00035 -0.00057 -0.00026 -0.00040 0.00005 -0.00000 -0.00012 0.00003 -0.00002 -0.00007 0.00002 0.00070 -0.00003 -0.00005 -0.00010 -0.00023 0.00024 -0.00001 -0.00020 -0.00000 -0.00002 -0.00000 -0.00004 -0.00005 -0.00002 0.00001 0.00002 -0.00001 0.00008 0.00020 0.00011 -0.00026 0.00016 -0.00016 0.00009 0.00046 0.00001 0.00005 0.00025 0.00000 0.00007 -0.00009 -0.00045 0.00013 -0.00004 0.00002 -0.00002 -0.00002 -0.00016 0.00036 -0.00018 0.00001 0.00007 0.00029 -0.00018 -0.00055 0.00032 -0.00004 0.00050 0.00022 -0.00029 0.00080 -0.00004 0.00036 0.00016 0.00006 -0.00013 -0.00055 0.00002 0.00077 -0.00016 -0.00016 -0.00007 0.00001 0.00026 0.00023 0.00007 -0.00025 -0.00020 -0.00002 -0.00030 0.00020 -0.00002 0.00035 -0.00029 0.00025 0.00034 0.00027 0.00036 0.00004 0.00014 -0.00006 -0.00089 -0.00010 -0.00093 -0.00019 -0.00102 -0.00075 -0.00099 -0.00055 -0.00017 0.00001 0.00020 -0.00002 0.00016 0.00035 -0.00011 -0.00024 0.00014 0.00002 -0.00012 -0.00024 -0.00014 -0.00026 -0.00006 -0.00007 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0.00005 0.00011 -0.00023 0.00003 -0.00031 0.00007 -0.00027 0.00016 0.00015 -0.00008 -0.00009 0.00009 0.00007 0.00032 0.00025 0.00005 -0.00001 -0.00017 -0.00003 -0.00002 -0.00017 -0.00003 0.00011 0.00024 0.00008 0.00021 0.00006 0.00009 -0.00007 -0.00004 -0.00025 -0.00017 -0.00039 -0.00027 -0.00019 -0.00041 0.00002 0.00004 -0.00013 0.00009 0.00010 -0.00006 -0.00016 -0.00001 0.00031 0.00027 0.00006 0.00008 0.00003 -0.00009 -0.00021 -0.00011 0.00024 0.00048 0.00028 0.00053 0.00004 -0.00009 0.00004 -0.00009 -0.00013 -0.00026 -0.00005 -0.00000 0.00001 0.00000 0.00010 -0.00068 -0.00024 0.00002 0.00000 0.00003 -0.00048 0.00014 -0.00001 -0.00003 0.00005 0.00089 0.00001 -0.00004 -0.00036 -0.00037 0.00028 0.00001 -0.00024 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00000 0.00000 0.00003 0.00002 0.00005 -0.00009 0.00021 -0.00020 0.00024 -0.00012 0.00016 0.00040 -0.00032 0.00022 0.00021 0.00017 0.00004 0.00009 -0.00042 0.00008 -0.00007 0.00010 0.00005 0.00001 -0.00000 0.00031 -0.00037 0.00003 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1.82310 3.43204 1.84695 1.82380 1.85591 1.82361 1.84481 1.85079 1.85470 1.97750 1.59394 2.10182 2.19234 1.68532 1.80017 1.78351 1.79893 2.87268 1.84216 1.74606 1.81080 2.88682 1.68822 1.79671 1.86780 1.63657 1.76379 1.85888 1.68264 2.17913 2.22247 1.77444 1.86022 1.87789 2.21940 1.48556 2.18695 1.67999 1.96681 1.83060 1.62952 1.93995 1.83441 1.61827 1.73976 1.82362 2.81707 2.99912 3.06757 3.00486 2.99914 3.16942 2.83417 2.97946 3.03971 3.04603 3.22529 2.99040 3.44746 3.25472 3.04374 3.19845 2.98504 2.99692 3.00880 1.89005 -2.54945 -1.98755 -0.14386 -0.32253 1.52116 0.99235 -0.95543 -3.02123 1.31418 -0.62609 -2.57387 -0.86560 -2.80596 1.11777 1.14733 -0.53615 -2.89824 3.01689 1.33342 -1.02868 -1.23461 0.60154 0.61865 2.45480 1.26997 -0.56023 -0.53477 -2.36497 -1.40588 0.35563 2.96095 0.46338 2.22488 -1.45298 -0.18407 -2.53414 1.32434 -2.00893 1.92419 -0.50052 1.38326 -0.46796 -1.37215 0.49177 0.75501 2.87526 -1.11226 0.83954 -0.82072 2.94922 -0.64298 -2.52398 1.07608 -0.80492 -0.44902 -2.08460 1.30045 -0.33513 -2.66249 1.98511 -0.55761 1.20043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000009 0.001705 0.000330 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.659741e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 4 5 5 6 6 7 7 8 9 9 10 11 12 13 14 15 17 17 19 19 22 22 25 25 2 3 23 26 7 9 15 13 15 13 17 8 11 17 10 12 25 15 22 14 19 16 18 27 20 21 23 24 26 27 0.9892 0.9648 1.8015 1.8906 1.7475 1.7645 0.9875 0.9776 1.8711 1.7612 0.9879 0.9775 0.9791 1.8748 0.9849 0.9808 1.8016 1.8266 1.8393 0.9797 1.8597 0.9648 0.9648 1.8162 0.9774 0.9651 0.9821 0.965 0.9762 0.9794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 23 2 2 8 7 4 4 10 7 5 5 6 4 4 4 5 5 11 6 6 6 8 8 18 14 14 20 12 12 23 10 10 26 1 1 1 1 1 1 1 7 7 7 8 9 9 9 11 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 26 3 23 26 23 26 26 8 11 11 17 10 12 12 15 6 14 14 5 11 16 11 16 16 8 18 27 18 27 27 20 21 21 23 24 24 26 27 27 25 106.2632 113.3074 91.3142 120.4367 125.5985 96.5691 103.1331 102.1649 103.0897 164.58 105.5359 100.0325 103.7491 165.3972 96.7519 102.9396 107.0212 93.7633 101.055 106.5051 96.4086 124.837 127.3592 101.6662 106.577 107.5752 127.1769 85.1554 125.2802 96.2648 112.6859 104.88 93.3705 111.1061 105.1036 92.6931 99.6707 104.4848 161.4129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 1 9 13 13 9 9 13 1 17 1 9 13 13 9 9 13 1 2 4 5 6 10 12 14 23 27 2 4 5 6 10 12 14 23 7 15 15 17 25 22 19 22 25 7 15 15 17 25 22 19 22 9 1 8 9 5 2 1 4 2 9 1 8 9 5 2 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 171.8526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.7628 172.1266 171.8598 181.5994 162.3932 170.6946 174.1534 174.503 184.7678 171.3652 197.5456 186.4852 174.418 183.2541 171.04 171.7027 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3 3 23 23 26 26 2 2 3 3 26 26 2 3 23 10 10 10 12 12 12 4 4 10 10 4 4 12 12 6 6 6 14 14 14 5 5 5 14 14 14 2 11 2 8 7 7 7 7 7 7 5 5 6 6 6 6 8 8 18 18 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 7 7 7 7 8 8 8 11 11 11 13 13 13 13 17 17 17 17 17 17 25 7 7 7 7 7 7 22 22 22 22 22 22 26 26 26 15 15 15 15 15 15 22 22 22 22 25 25 25 25 15 15 15 15 15 15 17 17 17 17 17 17 8 8 11 11 17 17 17 15 15 15 19 19 19 19 25 25 25 25 25 25 26 8 11 8 11 8 11 12 24 12 24 12 24 25 25 25 5 11 16 5 11 16 23 24 23 24 26 27 26 27 4 11 16 4 11 16 8 18 27 8 18 27 17 17 15 15 6 18 27 4 5 16 20 21 20 21 10 26 10 26 10 26 1 108.2711 -146.0791 -113.8952 -8.2454 -18.4856 87.1641 56.8514 -54.6994 -173.094 75.3552 -35.8669 -147.4177 -49.5704 -160.7277 64.0719 65.748 -30.7097 -166.0663 172.8575 76.3998 -58.9568 -70.7377 34.4657 35.433 140.6364 72.7674 -32.0899 -30.628 -135.4852 -80.5333 20.3899 169.6801 26.5704 127.4935 -83.2162 -10.5575 -145.2164 75.9087 -115.1197 110.2214 -28.6535 79.2025 -26.8435 -78.6626 28.121 43.2979 164.779 -63.6757 48.1396 -46.9803 169.0263 -36.8771 -144.6452 61.6404 -46.1277 -25.7516 -119.4332 74.4928 -19.1888 -152.5281 113.7902 -31.9756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0269166158 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:2.4125,-.0351,1.4806;2.2744,.5624,.7038;3.3648,-.1036,1.5987;-1.0396,1.1923,.4172;-1.4272,.9743,-1.7404;.0008,-.3621,-2.3966;1.8599,1.4619,-.6797;1.702,.7368,-1.3109;-1.2096,-.0994,1.4803;-.6615,-.7814,1.0417;.9571,1.7731,-.4791;-.6553,.199,2.2305;-1.5688,.3094,-2.4422;-2.0536,-.4079,-1.9887;-.8807,1.8968,-.2626;-1.3528,2.676,.046;.9087,-.7094,-2.2178;1.1997,-1.1354,-3.0294;-2.7735,-1.7472,-.9779;-2.8423,-1.3003,-.1275;-2.0073,-2.3215,-.8724;.6245,.766,3.3876;1.3535,.5162,2.7824;.5723,1.7244,3.3146;.6024,-1.9062,.3028;1.3206,-1.4344,.7582;.6787,-1.5974,-.6193; 0.000000 0.989649 0.000000 0.962051 1.559885 0.000000 3.814953 3.385460 4.740633 0.000000 5.112405 4.454879 5.939238 2.202891 0.000000 4.577776 3.954368 5.229333 3.378748 2.062970 0.000000 2.685669 1.701434 3.147415 3.111654 3.488249 3.119432 0.000000 2.982057 2.101680 3.454916 3.272603 3.167523 2.297938 0.974214 0.000000 3.622653 3.630340 4.575928 1.681595 3.401921 4.070021 4.065072 4.119177 0.000000 3.193611 3.246523 4.120793 2.104426 3.377713 3.526625 3.788538 3.664165 0.978721 0.000000 3.037730 2.144816 3.692672 2.264392 2.813223 3.024994 0.975710 1.523388 3.469943 3.385074 0.000000 3.166740 3.323522 4.080645 2.102957 4.118803 4.706964 4.048418 4.288032 0.979304 1.540894 3.524133 0.000000 5.599721 4.973057 6.390535 3.038965 0.977036 1.707767 4.023673 3.487184 3.960080 3.761744 3.517983 4.762384 0.000000 5.667555 5.188776 6.505488 3.062238 1.537706 2.095041 4.530470 3.984314 3.583558 3.355764 4.012562 4.486128 0.977410 0.000000 4.197060 3.559335 5.048709 0.991748 1.825834 3.230129 2.805999 3.019087 2.670329 2.986976 1.854648 3.024644 2.782788 3.109208 0.000000 4.856458 4.249298 5.691436 1.561188 2.468321 4.126596 3.510262 3.864420 3.127432 3.663783 2.535109 3.375510 3.440714 3.760595 0.961943 0.000000 4.048901 3.466730 4.578686 3.788802 2.918800 0.988422 2.825690 1.882286 4.305271 3.618748 3.031160 4.801883 2.688174 2.986471 3.717091 4.658326 0.000000 4.798047 4.239626 5.212601 4.723444 3.607346 1.560666 3.564054 2.590450 5.216846 4.490381 3.875815 5.734767 3.177500 3.492318 4.601855 5.522664 0.961695 0.000000 5.989104 5.800309 6.856990 3.686889 3.130517 3.409990 5.643995 5.129420 3.347183 3.077633 5.153520 4.309046 2.797358 1.825817 4.168087 4.757264 4.021579 4.513210 0.000000 5.639076 5.508302 6.552828 3.124020 3.126871 3.756632 5.481286 5.118653 2.587072 2.528248 4.899495 3.548378 3.093661 2.209606 3.753335 4.249695 4.334566 4.978508 0.963093 0.000000 5.504404 5.397634 6.315419 3.866028 3.457175 3.192994 5.413483 4.827449 3.333047 2.801199 5.070341 4.220011 3.094900 2.215888 4.408524 5.123192 3.593374 4.042822 0.963322 1.514874 0.000000 2.734126 3.156980 3.386112 3.431410 5.527151 5.926165 4.307376 4.820582 2.783977 3.090539 4.009578 1.816107 6.245436 6.120091 4.107090 4.327178 5.803265 6.717445 6.076152 5.352019 5.882706 0.000000 1.766371 2.273923 2.414678 3.431926 5.328937 5.424341 3.624464 4.114006 2.939996 2.962050 3.517726 2.107185 5.989845 5.935127 4.021099 4.413242 5.167321 6.043831 6.024435 5.419524 5.718753 0.979868 0.000000 3.137708 3.326123 3.752794 3.357998 5.487539 6.107183 4.204834 4.862743 3.140962 3.600958 3.813446 2.238047 6.302871 6.290223 3.864798 3.910902 6.053321 6.986927 6.455285 5.714518 6.368163 0.962580 1.533995 0.000000 2.857418 3.008448 3.543975 3.508543 4.073218 3.167529 3.726979 3.286097 2.816822 1.846265 3.778176 3.119236 4.142189 3.814485 4.120902 4.988544 2.807041 3.471940 3.614103 3.523911 2.892030 4.081335 3.546884 4.717267 0.000000 1.916287 2.213628 2.579963 3.547725 4.426680 3.584013 3.278230 3.023367 2.950526 2.106090 3.457070 2.956284 4.651026 4.470450 4.121223 4.954797 3.090620 3.801340 4.457947 4.258175 3.810596 3.498563 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3.609358 3.637796 3.619802 3.997286 4.923484 1.816179 2.500651 4.154904 3.706630 4.103803 4.592811 4.013593 5.263347 0.979388 1.546117 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:2.7464,.7815,-.3552;2.1315,1.2835,.2351;3.5338,1.3302,-.4542;-.2717,-.833,1.2933;-2.1252,.2995,1.2726;-1.8655,1.6066,-.3664;.8358,2.0326,1.1371;.1774,2.2439,.4462;.0917,-1.6784,-.2123;.191,-.9738,-.8932;.4357,1.267,1.598;1.0139,-1.9599,-.0319;-2.8174,.4916,.6095;-2.8795,-.3476,.1078;-.5055,-.2339,2.0426;-.4246,-.7584,2.8483;-1.192,2.1597,-.8316;-1.6685,2.9005,-1.2251;-2.653,-2.0391,-.631;-1.6839,-2.0791,-.511;-2.785,-2.0485,-1.5871;2.8338,-1.9278,.2322;2.8962,-.9586,.0862;3.0521,-2.0565,1.1633;.5306,.3501,-2.067;1.3895,.5595,-1.6528;-.0801,1.0347,-1.724; 0.8706486 0.6245444 0.5206350 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 9.52253408e-01 9.51408396e-01 4.84693485e-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 -0.001692406 -0.001990014 0.001229099 0.000218389 0.000497771 -0.000893500 0.002749269 -0.000290934 0.000713149 -0.000746598 -0.000282197 0.000629562 0.000808572 0.002197971 0.001795496 -0.000953340 0.000630154 -0.001055186 0.002302920 0.001701247 0.000235498 -0.000612916 -0.002616989 -0.002367062 -0.003251126 -0.000746686 -0.000052225 0.001021371 -0.002268906 -0.001159942 -0.003221823 0.001351098 0.000301305 0.001049358 0.000372123 0.001645368 -0.000510161 0.000609728 -0.002691137 -0.001659626 -0.001574285 0.000581045 0.001994273 -0.000017866 -0.002134664 -0.001340141 0.002587813 0.000674033 0.001571565 0.000133246 0.002981908 0.001200444 -0.001434629 -0.002471223 -0.001434515 -0.000016239 -0.002684467 -0.000436250 0.002086116 0.003808977 0.002552522 -0.002417401 -0.000014270 -0.001869333 -0.000844643 0.002078164 0.002225494 -0.001342300 -0.002075564 -0.000398216 0.002963256 0.000852926 -0.002347927 -0.001863905 0.001156392 0.002437448 0.001739339 0.002057908 0.000342754 0.000837132 -0.003141589 0.003808977 0.001727725 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.326942539486 -688.326944110833 -0.000001571347 -688.326944101937 0.000000008896 -688.326944136545 -0.000000034608 -688.326944136780 -0.000000000234 -688.326944136834 -0.000000000055 -688.326944137 6 6.859608133380e+02 -2.847772403988e+03 8.631448149601e+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) PT9265.300S Sat Oct 1 17:05:49 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 -0.771382 0.413223 0.346242 0.434951 0.389742 0.407542 -0.679256 0.342715 -0.811712 0.365334 0.354986 0.426358 -0.793135 0.410672 -0.782655 0.345385 -0.782170 0.354145 -0.612372 0.321685 0.311686 -0.716972 0.406500 0.309490 -0.734536 0.363231 0.380302 0.00000 -19.12830 -19.12791 -19.12786 -19.12550 -19.12338 -19.11897 -19.11585 -19.11568 -19.11437 -1.02874 -1.01982 -1.01784 -1.01472 -1.01026 -1.00633 -1.00075 -0.99344 -0.99226 -0.54352 -0.54133 -0.53934 -0.53668 -0.53150 -0.52465 -0.52121 -0.51964 -0.51708 -0.44059 -0.42963 -0.41432 -0.41161 -0.40620 -0.39133 -0.38814 -0.38764 -0.36865 -0.32881 -0.32851 -0.32579 -0.32564 -0.32299 -0.31932 -0.31760 -0.31716 -0.31478 0.00482 0.03833 0.04579 0.05405 0.07169 0.08343 0.09469 0.10378 0.10474 0.11831 0.12399 0.13442 0.14044 0.14915 0.15468 0.15667 0.15916 0.16659 0.17563 0.18023 0.18362 0.19756 0.20087 0.20625 0.21298 0.21563 0.22130 0.22446 0.23764 0.24157 0.24801 0.25183 0.25435 0.26292 0.26789 0.27106 0.27683 0.27916 0.28084 0.28383 0.28785 0.28821 0.29514 0.31738 0.33707 0.35363 0.38473 0.41555 0.42437 0.44757 0.46613 0.46988 0.49467 0.50532 0.51467 0.52312 0.53774 0.53901 0.54518 0.55930 0.57266 0.57984 0.58855 0.59603 0.60608 0.61912 0.64097 0.64282 0.64899 0.66384 0.68089 0.68788 0.92428 0.93271 0.93719 0.95841 0.97022 0.98622 0.99407 1.00669 1.00841 1.01916 1.02841 1.03241 1.04478 1.05042 1.05849 1.06353 1.07207 1.08174 1.08775 1.09855 1.10072 1.10527 1.10873 1.11658 1.13040 1.13974 1.19692 1.22624 1.24607 1.25353 1.26941 1.28018 1.28881 1.29331 1.29798 1.31533 1.33427 1.34141 1.36185 1.37657 1.38368 1.38675 1.40284 1.41388 1.44077 1.44805 1.46326 1.48069 1.48524 1.49937 1.52040 1.53765 1.55774 1.55993 1.58285 1.59744 1.60864 1.61768 1.63729 1.65254 1.66843 1.70340 1.71110 1.72223 1.73604 1.74060 1.77360 1.78525 1.79871 1.80708 1.84014 1.86497 2.02883 2.03246 2.04418 2.05534 2.06490 2.17832 2.21740 2.24929 2.26030 2.28088 2.32518 2.34288 2.35744 2.36507 2.37057 2.40671 2.45159 2.45512 2.53041 2.53609 2.54732 2.56277 2.56988 2.67284 2.67945 2.69073 2.70626 2.71860 2.72637 2.73925 2.76529 2.78129 2.80495 2.83847 2.85237 2.89095 3.06586 3.07303 3.08226 3.09651 3.10031 3.10430 3.10925 3.12201 3.12450 3.13453 3.14508 3.16044 3.16977 3.17446 3.18380 3.18946 3.19623 3.20619 3.30241 3.30907 3.31183 3.32216 3.33270 3.35346 3.36415 3.37241 3.38948 3.68161 3.69769 3.70659 3.71663 3.72887 3.73943 3.74707 3.75045 3.77637 3.89471 3.90213 3.91263 3.92178 3.93010 3.93847 3.94311 3.96262 3.99565 5.00373 5.00939 5.01214 5.01971 5.02693 5.03119 5.05263 5.07215 5.09680 5.35525 5.38335 5.38981 5.42116 5.44247 5.45461 5.47829 5.49742 5.53946 5.64474 5.65069 5.66839 5.67326 5.68413 5.70222 5.72116 5.74398 5.75308 49.86908 49.88524 49.90270 49.91084 49.92181 49.93348 49.94947 49.95856 49.98416 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 -0.766439 0.412306 0.351577 0.393550 0.347799 0.401910 -0.710690 0.355860 -0.802263 0.363978 0.364283 0.427898 -0.726589 0.384034 -0.741680 0.349234 -0.773121 0.359335 -0.699317 0.385169 0.312537 -0.714649 0.401827 0.313476 -0.730421 0.353155 0.387240 0.00000 1.17784157e+00 5.53582870e-01 7.17932392e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9938 1.4071 1.8248 3.7779 -63.8573 -64.2623 -58.2186 0.1557 13.2975 -12.9578 -1.7446 -2.1495 3.8941 0.1557 13.2975 -12.9578 84.6976 33.9593 42.8149 -8.6123 37.5627 -18.2037 -12.3579 -26.9052 -17.9506 -17.5151 -1455.1186 -919.2127 -509.7575 86.4928 125.6145 -70.5651 -96.0905 43.5118 -40.2594 -401.5654 -276.5861 -206.3693 -52.6027 52.7293 -5.5968 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3269441 8.156E-9 2.239E-5 -0.9783675,3.9822629,-3.0038954,-1.5015892,-2.2233655,13.2949016 C01 [X(H18O9)] 1.0472095 0.9464036 0.4656866 0.000001236 -0.000038197 0.000013495 -0.000012031 0.000028329 -0.000015948 0.000006369 0.000011529 -0.000005771 -0.000000698 0.000017673 -0.000015065 -0.000006881 0.000009862 0.000029303 -0.000017649 0.000017056 -0.000013637 0.000084554 0.000044141 0.000041135 -0.000045591 -0.000004532 0.000021994 -0.000016559 0.000014624 0.000009068 0.000024140 -0.000026510 -0.000013109 -0.000050097 -0.000021060 -0.000047448 0.000005576 -0.000021046 0.000020511 0.000003747 0.000003111 -0.000007783 -0.000006093 -0.000015375 0.000019667 -0.000012911 -0.000035416 0.000001747 0.000013011 0.000010878 0.000012358 -0.000011350 -0.000038395 -0.000014691 0.000001038 0.000021780 -0.000009206 -0.000038154 0.000022681 -0.000006132 0.000019762 0.000000073 0.000005683 0.000020255 -0.000020079 0.000000392 -0.000011248 0.000003596 -0.000018851 0.000030028 -0.000001840 -0.000017932 0.000011145 -0.000010295 0.000011884 -0.000021236 0.000001896 0.000032637 0.000024141 -0.000000394 -0.000019558 0.000005498 0.000025909 -0.000014745 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:2.4485,.1685,1.5364;2.3127,.6999,.7132;3.3837,.2498,1.7593;-1.0025,1.1512,.2881;-1.371,.9474,-1.8429;.0549,-.4938,-2.4363;1.86,1.4537,-.797;1.7104,.6911,-1.3898;-1.1203,-.3529,1.203;-.4144,-.9372,.8421;.9525,1.7682,-.6067;-.7594,-.0569,2.0657;-1.5617,.2049,-2.4495;-2.1314,-.3799,-1.908;-.8468,1.9089,-.3257;-1.3248,2.6621,.0418;.9845,-.7898,-2.2814;1.2908,-1.1797,-3.1091;-3.0994,-1.2352,-.5701;-2.519,-.9674,.1692;-3.0214,-2.1963,-.6108;.4025,.4945,3.3805;1.1839,.4558,2.787;.2835,1.4314,3.5788;.9928,-1.9071,.272;1.6326,-1.3434,.7472;1.0386,-1.6002,-.657; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF21 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:2.4485,.1685,1.5364;2.3127,.6999,.7132;3.3837,.2498,1.7593;-1.0025,1.1512,.2881;-1.371,.9474,-1.8429;.0549,-.4938,-2.4363;1.86,1.4537,-.797;1.7104,.6911,-1.3898;-1.1203,-.3529,1.203;-.4144,-.9372,.8421;.9525,1.7682,-.6067;-.7594,-.0569,2.0657;-1.5617,.2049,-2.4495;-2.1314,-.3799,-1.908;-.8468,1.9089,-.3257;-1.3248,2.6621,.0418;.9845,-.7898,-2.2814;1.2908,-1.1797,-3.1091;-3.0994,-1.2352,-.5701;-2.519,-.9674,.1692;-3.0214,-2.1963,-.6108;.4025,.4945,3.3805;1.1839,.4558,2.787;.2835,1.4314,3.5788;.9928,-1.9071,.272;1.6326,-1.3434,.7472;1.0386,-1.6002,-.657; Optimization 9Agua-solo CONF21 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/CONF21/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 4 5 5 6 6 7 7 8 9 9 10 11 12 13 14 15 17 17 19 19 22 22 25 25 2 3 23 26 7 9 15 13 15 13 17 8 11 17 10 12 25 15 22 14 19 16 18 27 20 21 23 24 26 27 0.9892 0.9648 1.8015 1.8906 1.7475 1.7645 0.9875 0.9776 1.8711 1.7612 0.9879 0.9775 0.9791 1.8748 0.9849 0.9808 1.8016 1.8266 1.8393 0.9797 1.8597 0.9648 0.9648 1.8162 0.9774 0.9651 0.9821 0.965 0.9762 0.9794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 23 2 2 8 7 4 4 10 7 5 5 6 4 4 4 5 5 11 6 6 6 8 8 18 14 14 20 12 12 23 10 10 26 1 1 1 1 1 1 1 7 7 7 8 9 9 9 11 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 26 3 23 26 23 26 26 8 11 11 17 10 12 12 15 6 14 14 5 11 16 11 16 16 8 18 27 18 27 27 20 21 21 23 24 24 26 27 27 25 106.2632 113.3074 91.3142 120.4367 125.5985 96.5691 103.1331 102.1649 103.0897 164.58 105.5359 100.0325 103.7491 165.3972 96.7519 102.9396 107.0212 93.7633 101.055 106.5051 96.4086 124.837 127.3592 101.6662 106.577 107.5752 127.1769 85.1554 125.2802 96.2648 112.6859 104.88 93.3705 111.1061 105.1036 92.6931 99.6707 104.4848 161.4129 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 9 13 13 9 9 13 1 17 1 9 13 13 9 9 13 1 17 2 4 5 6 10 12 14 23 27 2 4 5 6 10 12 14 23 27 7 15 15 17 25 22 19 22 25 7 15 15 17 25 22 19 22 25 9 1 8 9 5 2 1 4 2 9 1 8 9 5 2 1 4 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.8526 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.7628 172.1266 171.8598 181.5994 162.3932 170.6946 174.1534 174.503 184.7678 171.3652 197.5456 186.4852 174.418 183.2541 171.04 171.7027 172.4053 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3 3 23 23 26 26 2 2 3 3 26 26 2 3 23 10 10 10 12 12 12 4 4 10 10 4 4 12 12 6 6 6 14 14 14 5 5 5 14 14 14 2 11 2 8 7 7 7 7 7 7 5 5 6 6 6 6 8 8 18 18 10 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 7 7 7 7 8 8 8 11 11 11 13 13 13 13 17 17 17 17 17 17 25 25 7 7 7 7 7 7 22 22 22 22 22 22 26 26 26 15 15 15 15 15 15 22 22 22 22 25 25 25 25 15 15 15 15 15 15 17 17 17 17 17 17 8 8 11 11 17 17 17 15 15 15 19 19 19 19 25 25 25 25 25 25 26 26 8 11 8 11 8 11 12 24 12 24 12 24 25 25 25 5 11 16 5 11 16 23 24 23 24 26 27 26 27 4 11 16 4 11 16 8 18 27 8 18 27 17 17 15 15 6 18 27 4 5 16 20 21 20 21 10 26 10 26 10 26 1 1 108.2711 -146.0791 -113.8952 -8.2454 -18.4856 87.1641 56.8514 -54.6994 -173.094 75.3552 -35.8669 -147.4177 -49.5704 -160.7277 64.0719 65.748 -30.7097 -166.0663 172.8575 76.3998 -58.9568 -70.7377 34.4657 35.433 140.6364 72.7674 -32.0899 -30.628 -135.4852 -80.5333 20.3899 169.6801 26.5704 127.4935 -83.2162 -10.5575 -145.2164 75.9087 -115.1197 110.2214 -28.6535 79.2025 -26.8435 -78.6626 28.121 43.2979 164.779 -63.6757 48.1396 -46.9803 169.0263 -36.8771 -144.6452 61.6404 -46.1277 -25.7516 -119.4332 74.4928 -19.1888 -152.5281 113.7902 -31.9756 68.7347 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00029 0.00040 0.00084 0.00103 0.00126 0.00133 0.00154 0.00185 0.00264 0.00315 0.00357 0.00394 0.00410 0.00450 0.00464 0.00553 0.00575 0.00641 0.00714 0.00741 0.00814 0.00820 0.00854 0.00901 0.00963 0.00986 0.01095 0.01125 0.01138 0.01187 0.01241 0.01266 0.01347 0.01374 0.01401 0.01476 0.01513 0.01604 0.01616 0.01752 0.01828 0.01897 0.01937 0.02005 0.03479 0.03963 0.04317 0.04433 0.04630 0.04934 0.05198 0.05391 0.06239 0.07866 0.09313 0.32713 0.37891 0.39159 0.41607 0.42348 0.43011 0.43709 0.44398 0.45394 0.45569 0.46489 0.47066 0.47484 0.52433 0.52721 0.52793 0.52797 0.52802 0.53451 Angle between quadratic step and forces= 71.01 degrees. 1 2 3 0.00152473 0.00000390 0.00000000 0.00000576 0.00000209 0.00000209 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 1.86936 1.82323 3.40435 3.57271 3.30226 3.33445 1.86606 1.84733 3.53589 3.32827 1.86679 1.84714 1.85029 3.54289 1.86117 1.85352 3.40452 3.45168 3.47570 1.85130 3.51433 1.82315 1.82311 3.43208 1.84696 1.82382 1.85592 1.82361 1.84478 1.85078 1.85464 1.97759 1.59373 2.10202 2.19211 1.68545 1.80001 1.78311 1.79926 2.87246 1.84195 1.74590 1.81076 2.88673 1.68864 1.79664 1.86787 1.63648 1.76374 1.85886 1.68265 2.17882 2.22284 1.77441 1.86012 1.87754 2.21966 1.48624 2.18655 1.68014 1.96674 1.83050 1.62962 1.93917 1.83440 1.61780 1.73958 1.82360 2.81719 2.99939 3.06764 3.00418 2.99952 3.16951 2.83430 2.97918 3.03955 3.04565 3.22481 2.99089 3.44782 3.25478 3.04417 3.19839 2.98521 2.99678 3.00904 1.88969 -2.54956 -1.98785 -0.14391 -0.32264 1.52130 0.99224 -0.95468 -3.02106 1.31520 -0.62600 -2.57292 -0.86517 -2.80523 1.11827 1.14752 -0.53599 -2.89840 3.01693 1.33343 -1.02899 -1.23461 0.60154 0.61842 2.45457 1.27003 -0.56007 -0.53456 -2.36466 -1.40557 0.35587 2.96148 0.46374 2.22518 -1.45240 -0.18426 -2.53450 1.32486 -2.00922 1.92373 -0.50010 1.38234 -0.46851 -1.37292 0.49080 0.75569 2.87594 -1.11135 0.84020 -0.81996 2.95006 -0.64363 -2.52454 1.07583 -0.80508 -0.44945 -2.08450 1.30015 -0.33491 -2.66212 1.98601 -0.55808 1.19965 0.00002 0.00000 -0.00002 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00002 -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 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00001 -0.00129 0.00029 -0.00074 0.00045 -0.00006 0.00002 -0.00123 -0.00017 0.00004 0.00004 0.00019 0.00158 0.00014 0.00002 -0.00133 -0.00158 -0.00040 0.00007 -0.00058 0.00001 -0.00001 0.00002 0.00005 0.00006 0.00012 -0.00002 -0.00003 -0.00000 -0.00004 -0.00176 -0.00018 -0.00128 0.00312 0.00019 -0.00058 0.00110 -0.00077 0.00049 -0.00017 0.00013 -0.00015 0.00091 0.00062 -0.00004 -0.00058 0.00056 -0.00009 0.00014 0.00034 0.00402 -0.00433 -0.00028 0.00012 0.00128 -0.00329 -0.00203 0.00382 -0.00074 -0.00336 -0.00023 0.00093 0.00220 0.00014 0.00173 0.00025 0.00000 -0.00124 0.00057 -0.00006 -0.00111 -0.00082 0.00001 -0.00092 0.00024 0.00033 0.00039 0.00140 -0.00073 -0.00035 -0.00107 0.00026 -0.00006 0.00043 -0.00027 -0.00035 0.00331 0.00262 0.00026 -0.00042 0.00023 -0.00045 0.00016 -0.00263 -0.00323 -0.00603 0.00042 -0.00237 -0.00297 -0.00373 -0.00476 0.00096 0.00059 0.00580 0.00080 0.00043 0.00563 0.00005 0.00060 -0.00022 0.00033 -0.00022 -0.00059 -0.00033 -0.00069 -0.00041 -0.00045 -0.00229 -0.00097 -0.00102 -0.00285 0.00073 0.00458 -0.00131 0.00067 0.00452 -0.00137 0.00890 0.00814 0.00427 0.00376 -0.00808 -0.01051 -0.00901 -0.00441 -0.00505 -0.00726 0.00079 0.00212 0.00145 0.00278 0.00148 -0.00036 0.00063 -0.00122 -0.00360 -0.00545 0.00407 0.00480 0.00012 0.00001 -0.00129 0.00029 -0.00074 0.00045 -0.00006 0.00002 -0.00123 -0.00017 0.00004 0.00004 0.00019 0.00158 0.00014 0.00002 -0.00133 -0.00158 -0.00040 0.00007 -0.00058 0.00001 -0.00001 0.00002 0.00005 0.00006 0.00012 -0.00002 -0.00003 -0.00000 -0.00004 -0.00176 -0.00019 -0.00128 0.00312 0.00019 -0.00057 0.00110 -0.00077 0.00048 -0.00017 0.00013 -0.00015 0.00091 0.00062 -0.00004 -0.00058 0.00056 -0.00010 0.00014 0.00034 0.00402 -0.00433 -0.00028 0.00011 0.00128 -0.00328 -0.00203 0.00381 -0.00074 -0.00336 -0.00024 0.00093 0.00220 0.00013 0.00174 0.00025 0.00000 -0.00124 0.00057 -0.00006 -0.00111 -0.00082 0.00001 -0.00091 0.00024 0.00033 0.00039 0.00140 -0.00072 -0.00035 -0.00106 0.00025 -0.00006 0.00043 -0.00027 -0.00035 0.00331 0.00262 0.00026 -0.00042 0.00024 -0.00045 0.00016 -0.00264 -0.00323 -0.00602 0.00042 -0.00237 -0.00297 -0.00372 -0.00476 0.00096 0.00059 0.00580 0.00080 0.00043 0.00563 0.00005 0.00060 -0.00022 0.00033 -0.00023 -0.00059 -0.00033 -0.00069 -0.00041 -0.00045 -0.00229 -0.00097 -0.00102 -0.00285 0.00073 0.00458 -0.00131 0.00067 0.00451 -0.00137 0.00890 0.00814 0.00427 0.00377 -0.00808 -0.01052 -0.00900 -0.00441 -0.00505 -0.00726 0.00079 0.00211 0.00145 0.00278 0.00149 -0.00036 0.00063 -0.00122 -0.00361 -0.00546 0.00407 0.00480 1.86948 1.82325 3.40306 3.57300 3.30152 3.33490 1.86601 1.84735 3.53465 3.32810 1.86683 1.84718 1.85048 3.54448 1.86131 1.85354 3.40319 3.45010 3.47530 1.85137 3.51375 1.82316 1.82310 3.43210 1.84700 1.82387 1.85604 1.82359 1.84474 1.85077 1.85460 1.97582 1.59355 2.10073 2.19523 1.68564 1.79944 1.78421 1.79848 2.87294 1.84178 1.74602 1.81061 2.88764 1.68925 1.79660 1.86729 1.63704 1.76364 1.85900 1.68299 2.18283 2.21851 1.77413 1.86023 1.87882 2.21637 1.48422 2.19037 1.67940 1.96338 1.83027 1.63055 1.94137 1.83454 1.61953 1.73983 1.82360 2.81595 2.99997 3.06758 3.00306 2.99870 3.16952 2.83338 2.97942 3.03988 3.04604 3.22621 2.99016 3.44747 3.25372 3.04442 3.19833 2.98564 2.99651 3.00869 1.89300 -2.54694 -1.98758 -0.14433 -0.32240 1.52085 0.99240 -0.95732 -3.02429 1.30917 -0.62557 -2.57529 -0.86814 -2.80895 1.11350 1.14848 -0.53539 -2.89261 3.01773 1.33386 -1.02336 -1.23456 0.60214 0.61820 2.45490 1.26980 -0.56066 -0.53489 -2.36536 -1.40598 0.35542 2.95919 0.46277 2.22417 -1.45525 -0.18353 -2.52993 1.32354 -2.00855 1.92824 -0.50147 1.39125 -0.46036 -1.36865 0.49457 0.74761 2.86542 -1.12036 0.83578 -0.82501 2.94281 -0.64284 -2.52242 1.07728 -0.80230 -0.44796 -2.08486 1.30077 -0.33613 -2.66573 1.98056 -0.55401 1.20445 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000009 0.008398 0.001525 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.453777e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 610.3564685797 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) -0.0265579509 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.989223 0.000000 0.964814 1.563329 0.000000 3.799079 3.372611 4.713292 0.000000 5.158991 4.490479 6.005799 2.172259 0.000000 4.685159 4.054866 5.407127 3.353609 2.112453 0.000000 2.728148 1.747479 3.210212 3.076145 3.433626 3.120724 0.000000 3.062787 2.187541 3.593257 3.222793 3.125014 2.289066 0.977466 0.000000 3.622034 3.624042 4.578028 1.764513 3.321430 3.827002 4.018247 3.978106 0.000000 3.146524 3.183331 4.083546 2.239297 3.417113 3.341405 3.684576 3.485294 0.984890 0.000000 3.064320 2.175660 3.716754 2.236765 2.756864 3.044616 0.979133 1.532204 3.474295 3.359556 0.000000 3.259078 3.440919 4.165716 2.162997 4.081710 4.595911 4.163947 4.312751 0.980843 1.546366 3.661075 0.000000 5.654297 5.025819 6.494106 2.950063 0.977566 1.761243 3.999865 3.473623 3.721209 3.668234 3.487250 4.593440 0.000000 5.756745 5.271273 6.652938 2.905476 1.531101 2.252081 4.530774 4.021757 3.271362 3.289684 3.977153 4.216303 0.979663 0.000000 4.166026 3.538868 4.999727 0.987477 1.871111 3.322769 2.785018 3.025640 2.743705 3.106681 1.826552 3.096959 2.815148 3.064689 0.000000 4.763357 4.187154 5.562268 1.564356 2.548380 4.243138 3.508108 3.891839 3.237368 3.797944 2.530951 3.436388 3.507159 3.702133 0.964769 0.000000 4.199699 3.598727 4.812904 3.783958 2.959542 0.987864 2.829061 1.874818 4.094230 3.425659 3.057609 4.740907 2.738879 3.164880 3.802872 4.758781 0.000000 4.973758 4.380231 5.488561 4.715166 3.634934 1.565385 3.550280 2.575197 5.009098 4.310230 3.881472 5.678227 3.238704 3.713955 4.675002 5.614993 0.964750 0.000000 6.098075 5.889117 7.047068 3.290705 3.061268 3.739198 5.646000 5.245554 2.799882 3.048345 5.043718 3.716376 2.823192 1.859705 3.875462 4.325770 4.450290 5.071750 0.000000 5.275892 5.140100 6.233059 2.608187 3.005576 3.692968 5.096181 4.802959 1.844631 2.209752 4.487377 2.742566 3.024672 2.193271 3.363684 3.823013 4.279235 5.030564 0.977367 0.000000 6.334271 6.212393 7.254397 4.011298 3.758393 3.961671 6.098047 5.597666 3.209761 3.239306 5.613314 4.105805 3.358230 2.403004 4.654378 5.187333 4.562569 5.086275 0.965122 1.539859 0.000000 2.773659 3.287230 3.402330 3.459517 5.534900 5.910472 4.527257 4.950278 2.789001 3.026692 4.221725 1.839262 6.158876 5.929085 4.159059 4.339240 5.834918 6.760694 5.555433 4.580904 5.907191 0.000000 1.801507 2.373649 2.436659 3.392391 5.310886 5.427656 3.781200 4.216369 2.910745 2.877103 3.645960 2.135374 5.917999 5.808000 3.990558 4.324060 5.223027 6.119586 5.698823 4.752872 6.021971 0.982108 0.000000 3.233193 3.586738 3.783917 3.544167 5.689224 6.319895 4.651186 5.222186 3.286183 3.686096 4.252040 2.364828 6.422645 6.262448 4.092843 4.075765 6.306195 7.249853 5.980708 5.023324 6.452637 0.965013 1.545861 0.000000 2.833033 2.955212 3.546932 3.651659 4.267164 3.195608 3.631794 3.166548 2.783411 1.801597 3.779073 3.116238 4.288697 4.104281 4.278250 5.128501 2.787151 3.471216 4.231556 3.636736 4.120289 3.972352 3.456182 4.752293 0.000000 1.890597 2.153765 2.574650 3.657513 4.580210 3.653198 3.203134 2.951603 2.960938 2.089023 3.460857 3.019146 4.777062 4.705967 4.228035 5.028677 3.146272 3.874844 4.913088 4.208425 4.922567 3.438841 2.756640 4.187818 0.976215 0.000000 3.150715 2.964959 3.841894 3.553768 3.701759 2.314710 3.165558 2.497662 3.110621 2.190379 3.369834 3.609358 3.637796 3.619802 3.997286 4.923484 1.816179 2.500651 4.154904 3.706630 4.103803 4.592811 4.013593 5.263347 0.979388 1.546117 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:2.7464,.7815,-.3552;2.1315,1.2835,.2351;3.5338,1.3302,-.4542;-.2717,-.833,1.2933;-2.1252,.2995,1.2726;-1.8655,1.6066,-.3664;.8358,2.0326,1.1371;.1774,2.2439,.4462;.0917,-1.6784,-.2123;.191,-.9738,-.8932;.4357,1.267,1.598;1.0139,-1.9599,-.0319;-2.8174,.4916,.6095;-2.8795,-.3476,.1078;-.5055,-.2339,2.0426;-.4246,-.7584,2.8483;-1.192,2.1597,-.8316;-1.6685,2.9005,-1.2251;-2.653,-2.0391,-.631;-1.6839,-2.0791,-.511;-2.785,-2.0485,-1.5871;2.8338,-1.9278,.2322;2.8962,-.9586,.0862;3.0521,-2.0565,1.1633;.5306,.3501,-2.067;1.3895,.5595,-1.6528;-.0801,1.0347,-1.724; 0.8706486 0.6245444 0.5206350 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 -688.326944136849 -688.326944137 1 6.859608199925e+02 -2.847772436676e+03 8.631448409930e+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. 8222 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952182. 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= 3.91D+01 1.30D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.40D-14 1.19D-09 XBig12= 1.29D+00 1.37D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.47D-02 1.47D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.11D-05 6.50D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 6.06D-08 1.92D-05. 50 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 6.30D-11 5.97D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 4.12D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 458 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.712 -0.769 99.038 1.036 -1.921 97.443 94.019 -0.977 91.668 1.759 -2.549 91.342 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3701S Sat Oct 1 17:13:46 2022 -19.12830 -19.12791 -19.12786 -19.12550 -19.12338 -19.11897 -19.11585 -19.11568 -19.11437 -1.02874 -1.01982 -1.01784 -1.01472 -1.01026 -1.00633 -1.00075 -0.99344 -0.99226 -0.54352 -0.54133 -0.53934 -0.53668 -0.53150 -0.52465 -0.52121 -0.51964 -0.51708 -0.44059 -0.42963 -0.41432 -0.41161 -0.40620 -0.39133 -0.38814 -0.38764 -0.36865 -0.32881 -0.32851 -0.32579 -0.32564 -0.32299 -0.31932 -0.31760 -0.31716 -0.31478 0.00482 0.03833 0.04579 0.05405 0.07169 0.08343 0.09469 0.10378 0.10474 0.11831 0.12399 0.13442 0.14044 0.14915 0.15468 0.15667 0.15916 0.16659 0.17563 0.18023 0.18362 0.19756 0.20087 0.20625 0.21298 0.21563 0.22130 0.22446 0.23764 0.24157 0.24801 0.25183 0.25435 0.26292 0.26789 0.27106 0.27683 0.27916 0.28084 0.28383 0.28785 0.28821 0.29514 0.31738 0.33707 0.35363 0.38473 0.41555 0.42437 0.44757 0.46613 0.46988 0.49467 0.50532 0.51467 0.52312 0.53774 0.53901 0.54518 0.55930 0.57266 0.57984 0.58855 0.59603 0.60608 0.61912 0.64097 0.64282 0.64899 0.66384 0.68089 0.68788 0.92428 0.93271 0.93719 0.95841 0.97022 0.98622 0.99407 1.00669 1.00841 1.01916 1.02841 1.03241 1.04478 1.05042 1.05849 1.06353 1.07207 1.08174 1.08775 1.09855 1.10072 1.10527 1.10873 1.11658 1.13040 1.13974 1.19692 1.22624 1.24607 1.25353 1.26941 1.28018 1.28881 1.29331 1.29798 1.31533 1.33427 1.34141 1.36185 1.37657 1.38368 1.38675 1.40284 1.41388 1.44077 1.44805 1.46326 1.48069 1.48524 1.49937 1.52040 1.53765 1.55774 1.55993 1.58285 1.59744 1.60864 1.61768 1.63729 1.65254 1.66843 1.70340 1.71110 1.72223 1.73604 1.74060 1.77360 1.78525 1.79871 1.80708 1.84014 1.86497 2.02883 2.03246 2.04418 2.05534 2.06490 2.17832 2.21740 2.24929 2.26030 2.28088 2.32518 2.34288 2.35744 2.36507 2.37057 2.40671 2.45159 2.45512 2.53041 2.53609 2.54732 2.56277 2.56988 2.67284 2.67945 2.69073 2.70626 2.71860 2.72637 2.73925 2.76529 2.78129 2.80495 2.83847 2.85237 2.89095 3.06586 3.07303 3.08226 3.09651 3.10031 3.10430 3.10925 3.12201 3.12450 3.13453 3.14508 3.16044 3.16977 3.17446 3.18380 3.18946 3.19623 3.20619 3.30241 3.30907 3.31183 3.32216 3.33270 3.35346 3.36415 3.37241 3.38948 3.68161 3.69769 3.70659 3.71663 3.72887 3.73943 3.74707 3.75045 3.77637 3.89471 3.90213 3.91263 3.92178 3.93010 3.93847 3.94311 3.96262 3.99565 5.00373 5.00939 5.01214 5.01971 5.02693 5.03119 5.05263 5.07215 5.09680 5.35525 5.38335 5.38981 5.42116 5.44247 5.45461 5.47829 5.49742 5.53946 5.64474 5.65069 5.66839 5.67326 5.68413 5.70222 5.72116 5.74398 5.75308 49.86908 49.88524 49.90270 49.91084 49.92181 49.93348 49.94947 49.95856 49.98416 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 -0.766439 0.412306 0.351577 0.393550 0.347799 0.401910 -0.710690 0.355860 -0.802263 0.363978 0.364283 0.427898 -0.726589 0.384034 -0.741680 0.349234 -0.773121 0.359335 -0.699317 0.385169 0.312537 -0.714649 0.401827 0.313476 -0.730421 0.353155 0.387240 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 -0.002556 0.009454 -0.010387 0.005244 0.001103 -0.011876 -0.001611 0.000654 0.009974 -0.00000 1.17784174e+00 5.53582542e-01 7.17932491e-01 1.01712447e+02 -7.68575508e-01 9.90380451e+01 1.03628721e+00 -1.92121663e+00 9.74434269e+01 -9.6401 -8.0575 0.0007 0.0011 0.0013 7.6229 36.9439 40.7081 49.6226 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 36.8903 40.5300 49.5913 51.8767 61.2344 73.7420 80.5544 94.5346 139.3372 161.0873 168.1960 169.4555 179.4469 191.1058 197.5466 204.2377 216.5997 219.6169 234.8558 242.7719 246.4510 253.2012 258.3246 263.9684 268.6482 274.2610 368.3397 390.9253 426.0942 429.1182 450.2179 497.7379 508.7568 547.4882 552.6971 592.8788 597.7845 619.7750 654.7736 678.4649 707.0134 720.7890 739.5879 776.8889 789.9089 819.1421 834.6358 856.1204 1594.0469 1601.0049 1609.7069 1610.8420 1618.4774 1648.2504 1664.4126 1668.2581 1672.6189 3289.9102 3317.1244 3325.2517 3404.1170 3445.6965 3490.4971 3508.6880 3514.4767 3520.9333 3562.7470 3569.3851 3572.8934 3587.5414 3831.0587 3832.8418 3834.1561 3834.2196 3834.6274 5.4788 5.6818 5.9546 6.0707 6.9056 6.4948 6.8265 6.8452 6.1374 2.9697 3.7159 3.8409 4.1646 5.6899 5.4121 5.1338 3.8903 4.8557 1.5971 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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:2.4485,.1685,1.5364;2.3127,.6999,.7132;3.3837,.2498,1.7593;-1.0025,1.1512,.2881;-1.371,.9474,-1.8429;.0549,-.4938,-2.4363;1.86,1.4537,-.797;1.7104,.6911,-1.3898;-1.1203,-.3529,1.203;-.4144,-.9372,.8421;.9525,1.7682,-.6067;-.7594,-.0569,2.0657;-1.5617,.2049,-2.4495;-2.1314,-.3799,-1.908;-.8468,1.9089,-.3257;-1.3248,2.6621,.0418;.9845,-.7898,-2.2814;1.2908,-1.1797,-3.1091;-3.0994,-1.2352,-.5701;-2.519,-.9674,.1692;-3.0214,-2.1963,-.6108;.4025,.4945,3.3805;1.1839,.4558,2.787;.2835,1.4314,3.5788;.9928,-1.9071,.272;1.6326,-1.3434,.7472;1.0386,-1.6002,-.657; 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:2.4485,.1685,1.5364;2.3127,.6999,.7132;3.3837,.2498,1.7593;-1.0025,1.1512,.2881;-1.371,.9474,-1.8429;.0549,-.4938,-2.4363;1.86,1.4537,-.797;1.7104,.6911,-1.3898;-1.1203,-.3529,1.203;-.4144,-.9372,.8421;.9525,1.7682,-.6067;-.7594,-.0569,2.0657;-1.5617,.2049,-2.4495;-2.1314,-.3799,-1.908;-.8468,1.9089,-.3257;-1.3248,2.6621,.0418;.9845,-.7898,-2.2814;1.2908,-1.1797,-3.1091;-3.0994,-1.2352,-.5701;-2.519,-.9674,.1692;-3.0214,-2.1963,-.6108;.4025,.4945,3.3805;1.1839,.4558,2.787;.2835,1.4314,3.5788;.9928,-1.9071,.272;1.6326,-1.3434,.7472;1.0386,-1.6002,-.657; 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 CONF21 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 45 610.3564685797 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) -0.0265579509 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989223 0.000000 0.964814 1.563329 0.000000 3.799079 3.372611 4.713292 0.000000 5.158991 4.490479 6.005799 2.172259 0.000000 4.685159 4.054866 5.407127 3.353609 2.112453 0.000000 2.728148 1.747479 3.210212 3.076145 3.433626 3.120724 0.000000 3.062787 2.187541 3.593257 3.222793 3.125014 2.289066 0.977466 0.000000 3.622034 3.624042 4.578028 1.764513 3.321430 3.827002 4.018247 3.978106 0.000000 3.146524 3.183331 4.083546 2.239297 3.417113 3.341405 3.684576 3.485294 0.984890 0.000000 3.064320 2.175660 3.716754 2.236765 2.756864 3.044616 0.979133 1.532204 3.474295 3.359556 0.000000 3.259078 3.440919 4.165716 2.162997 4.081710 4.595911 4.163947 4.312751 0.980843 1.546366 3.661075 0.000000 5.654297 5.025819 6.494106 2.950063 0.977566 1.761243 3.999865 3.473623 3.721209 3.668234 3.487250 4.593440 0.000000 5.756745 5.271273 6.652938 2.905476 1.531101 2.252081 4.530774 4.021757 3.271362 3.289684 3.977153 4.216303 0.979663 0.000000 4.166026 3.538868 4.999727 0.987477 1.871111 3.322769 2.785018 3.025640 2.743705 3.106681 1.826552 3.096959 2.815148 3.064689 0.000000 4.763357 4.187154 5.562268 1.564356 2.548380 4.243138 3.508108 3.891839 3.237368 3.797944 2.530951 3.436388 3.507159 3.702133 0.964769 0.000000 4.199699 3.598727 4.812904 3.783958 2.959542 0.987864 2.829061 1.874818 4.094230 3.425659 3.057609 4.740907 2.738879 3.164880 3.802872 4.758781 0.000000 4.973758 4.380231 5.488561 4.715166 3.634934 1.565385 3.550280 2.575197 5.009098 4.310230 3.881472 5.678227 3.238704 3.713955 4.675002 5.614993 0.964750 0.000000 6.098075 5.889117 7.047068 3.290705 3.061268 3.739198 5.646000 5.245554 2.799882 3.048345 5.043718 3.716376 2.823192 1.859705 3.875462 4.325770 4.450290 5.071750 0.000000 5.275892 5.140100 6.233059 2.608187 3.005576 3.692968 5.096181 4.802959 1.844631 2.209752 4.487377 2.742566 3.024672 2.193271 3.363684 3.823013 4.279235 5.030564 0.977367 0.000000 6.334271 6.212393 7.254397 4.011298 3.758393 3.961671 6.098047 5.597666 3.209761 3.239306 5.613314 4.105805 3.358230 2.403004 4.654378 5.187333 4.562569 5.086275 0.965122 1.539859 0.000000 2.773659 3.287230 3.402330 3.459517 5.534900 5.910472 4.527257 4.950278 2.789001 3.026692 4.221725 1.839262 6.158876 5.929085 4.159059 4.339240 5.834918 6.760694 5.555433 4.580904 5.907191 0.000000 1.801507 2.373649 2.436659 3.392391 5.310886 5.427656 3.781200 4.216369 2.910745 2.877103 3.645960 2.135374 5.917999 5.808000 3.990558 4.324060 5.223027 6.119586 5.698823 4.752872 6.021971 0.982108 0.000000 3.233193 3.586738 3.783917 3.544167 5.689224 6.319895 4.651186 5.222186 3.286183 3.686096 4.252040 2.364828 6.422645 6.262448 4.092843 4.075765 6.306195 7.249853 5.980708 5.023324 6.452637 0.965013 1.545861 0.000000 2.833033 2.955212 3.546932 3.651659 4.267164 3.195608 3.631794 3.166548 2.783411 1.801597 3.779073 3.116238 4.288697 4.104281 4.278250 5.128501 2.787151 3.471216 4.231556 3.636736 4.120289 3.972352 3.456182 4.752293 0.000000 1.890597 2.153765 2.574650 3.657513 4.580210 3.653198 3.203134 2.951603 2.960938 2.089023 3.460857 3.019146 4.777062 4.705967 4.228035 5.028677 3.146272 3.874844 4.913088 4.208425 4.922567 3.438841 2.756640 4.187818 0.976215 0.000000 3.150715 2.964959 3.841894 3.553768 3.701759 2.314710 3.165558 2.497662 3.110621 2.190379 3.369834 3.609358 3.637796 3.619802 3.997286 4.923484 1.816179 2.500651 4.154904 3.706630 4.103803 4.592811 4.013593 5.263347 0.979388 1.546117 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:2.7464,.7815,-.3552;2.1315,1.2835,.2351;3.5338,1.3302,-.4542;-.2717,-.833,1.2933;-2.1252,.2995,1.2726;-1.8655,1.6066,-.3664;.8358,2.0326,1.1371;.1774,2.2439,.4462;.0917,-1.6784,-.2123;.191,-.9738,-.8932;.4357,1.267,1.598;1.0139,-1.9599,-.0319;-2.8174,.4916,.6095;-2.8795,-.3476,.1078;-.5055,-.2339,2.0426;-.4246,-.7584,2.8483;-1.192,2.1597,-.8316;-1.6685,2.9005,-1.2251;-2.653,-2.0391,-.631;-1.6839,-2.0791,-.511;-2.785,-2.0485,-1.5871;2.8338,-1.9278,.2322;2.8962,-.9586,.0862;3.0521,-2.0565,1.1633;.5306,.3501,-2.067;1.3895,.5595,-1.6528;-.0801,1.0347,-1.724; 0.8706486 0.6245444 0.5206350 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 -688.326944136834 -688.326944137 1 6.859608101440e+02 -2.847772433178e+03 8.631448473443e+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. PT72.500S Sat Oct 1 17:13:56 2022 -19.12830 -19.12791 -19.12786 -19.12550 -19.12337 -19.11897 -19.11585 -19.11568 -19.11437 -1.02874 -1.01982 -1.01784 -1.01472 -1.01026 -1.00633 -1.00075 -0.99344 -0.99226 -0.54352 -0.54133 -0.53934 -0.53668 -0.53150 -0.52465 -0.52121 -0.51964 -0.51708 -0.44059 -0.42963 -0.41432 -0.41161 -0.40620 -0.39133 -0.38814 -0.38764 -0.36865 -0.32881 -0.32851 -0.32579 -0.32564 -0.32299 -0.31932 -0.31760 -0.31716 -0.31478 0.00482 0.03833 0.04579 0.05405 0.07169 0.08343 0.09469 0.10378 0.10474 0.11831 0.12399 0.13442 0.14044 0.14915 0.15468 0.15667 0.15916 0.16659 0.17563 0.18023 0.18362 0.19756 0.20087 0.20625 0.21298 0.21563 0.22130 0.22446 0.23764 0.24157 0.24801 0.25183 0.25435 0.26292 0.26789 0.27106 0.27683 0.27916 0.28084 0.28383 0.28785 0.28821 0.29514 0.31738 0.33707 0.35363 0.38473 0.41555 0.42437 0.44757 0.46613 0.46988 0.49467 0.50532 0.51467 0.52312 0.53774 0.53901 0.54518 0.55930 0.57266 0.57984 0.58855 0.59603 0.60608 0.61912 0.64097 0.64282 0.64899 0.66384 0.68089 0.68788 0.92428 0.93271 0.93719 0.95841 0.97022 0.98622 0.99407 1.00669 1.00841 1.01916 1.02841 1.03241 1.04478 1.05042 1.05849 1.06353 1.07207 1.08174 1.08775 1.09855 1.10072 1.10527 1.10873 1.11658 1.13040 1.13974 1.19692 1.22624 1.24607 1.25353 1.26941 1.28018 1.28881 1.29331 1.29798 1.31533 1.33427 1.34141 1.36185 1.37657 1.38368 1.38675 1.40284 1.41388 1.44077 1.44805 1.46326 1.48069 1.48524 1.49937 1.52040 1.53765 1.55774 1.55993 1.58285 1.59744 1.60864 1.61768 1.63729 1.65254 1.66843 1.70340 1.71110 1.72223 1.73604 1.74060 1.77360 1.78525 1.79871 1.80708 1.84014 1.86497 2.02883 2.03246 2.04418 2.05534 2.06490 2.17832 2.21740 2.24929 2.26030 2.28088 2.32518 2.34288 2.35744 2.36507 2.37057 2.40671 2.45159 2.45512 2.53041 2.53609 2.54732 2.56277 2.56988 2.67284 2.67945 2.69073 2.70626 2.71860 2.72637 2.73925 2.76529 2.78129 2.80495 2.83847 2.85237 2.89095 3.06586 3.07303 3.08226 3.09651 3.10031 3.10430 3.10925 3.12201 3.12450 3.13453 3.14508 3.16044 3.16977 3.17446 3.18380 3.18946 3.19623 3.20619 3.30241 3.30907 3.31183 3.32216 3.33270 3.35346 3.36415 3.37241 3.38948 3.68161 3.69769 3.70659 3.71663 3.72887 3.73943 3.74707 3.75045 3.77637 3.89471 3.90213 3.91263 3.92178 3.93010 3.93847 3.94311 3.96262 3.99565 5.00373 5.00939 5.01214 5.01971 5.02693 5.03119 5.05263 5.07215 5.09680 5.35525 5.38335 5.38981 5.42116 5.44247 5.45461 5.47829 5.49742 5.53946 5.64474 5.65069 5.66839 5.67326 5.68413 5.70222 5.72116 5.74398 5.75308 49.86908 49.88524 49.90270 49.91084 49.92181 49.93348 49.94947 49.95856 49.98416 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 -0.766439 0.412306 0.351578 0.393550 0.347798 0.401910 -0.710689 0.355860 -0.802263 0.363978 0.364283 0.427898 -0.726588 0.384034 -0.741680 0.349234 -0.773121 0.359335 -0.699317 0.385169 0.312537 -0.714649 0.401827 0.313476 -0.730421 0.353155 0.387240 0.00000 2.9938 1.4071 1.8248 3.7779 -63.8573 -64.2623 -58.2186 0.1557 13.2975 -12.9578 -1.7446 -2.1495 3.8941 0.1557 13.2975 -12.9578 84.6976 33.9593 42.8149 -8.6123 37.5627 -18.2037 -12.3579 -26.9052 -17.9506 -17.5151 -1455.1187 -919.2128 -509.7575 86.4928 125.6145 -70.5651 -96.0905 43.5118 -40.2594 -401.5654 -276.5862 -206.3693 -52.6027 52.7293 -5.5968 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3269441 RMSD=2.909e-09 Dipole=1.0472096,0.9464036,0.4656864 Quadrupole=-0.978369,3.9822629,-3.0038939,-1.5015886,-2.223365,13.2949009 PG=C01 [X(H18O9)] 0 2.4484717412 0.1684975473 1.5364366063 0 2.3126737471 0.6998924088 0.7131869831 0 3.3836644918 0.2497827902 1.7593117338 0 -1.0024605425 1.1512203567 0.2881077873 0 -1.3709815895 0.9474430783 -1.8429428667 0 0.054895637 -0.4938162092 -2.436327053 0 1.860020876 1.4537215341 -0.7969555634 0 1.7103558963 0.6910948005 -1.3897800907 0 -1.1202924412 -0.3529435424 1.2030455596 0 -0.4143692561 -0.9372432941 0.8421104567 0 0.9524768152 1.7681665596 -0.6067184991 0 -0.7594305909 -0.0569193436 2.0657162579 0 -1.5617471241 0.2049466772 -2.4495250752 0 -2.1313784847 -0.3798970786 -1.9080289883 0 -0.8468377279 1.9089070712 -0.3257359806 0 -1.3248271162 2.6620535179 0.041791254 0 0.9845493098 -0.7898260899 -2.2814186681 0 1.2908116219 -1.1796612691 -3.1090510678 0 -3.0993514586 -1.2352378772 -0.5701490363 0 -2.5189657628 -0.9674393787 0.1692309528 0 -3.0214257666 -2.196348497 -0.6108215152 0 0.4024668084 0.4945293806 3.3805488193 0 1.1839459241 0.4558113815 2.7869770649 0 0.2834941339 1.4314265339 3.5788414606 0 0.9927732129 -1.9071115981 0.2719739512 0 1.6325915937 -1.3433980735 0.7472155273 0 1.0385823521 -1.6001929153 -0.6569519951 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:2.4485,.1685,1.5364;2.3127,.6999,.7132;3.3837,.2498,1.7593;-1.0025,1.1512,.2881;-1.371,.9474,-1.8429;.0549,-.4938,-2.4363;1.86,1.4537,-.797;1.7104,.6911,-1.3898;-1.1203,-.3529,1.203;-.4144,-.9372,.8421;.9525,1.7682,-.6067;-.7594,-.0569,2.0657;-1.5617,.2049,-2.4495;-2.1314,-.3799,-1.908;-.8468,1.9089,-.3257;-1.3248,2.6621,.0418;.9845,-.7898,-2.2814;1.2908,-1.1797,-3.1091;-3.0994,-1.2352,-.5701;-2.519,-.9674,.1692;-3.0214,-2.1963,-.6108;.4025,.4945,3.3805;1.1839,.4558,2.787;.2835,1.4314,3.5788;.9928,-1.9071,.272;1.6326,-1.3434,.7472;1.0386,-1.6002,-.657; 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 CONF21 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 45 610.3564685797 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) -0.0265579509 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989223 0.000000 0.964814 1.563329 0.000000 3.799079 3.372611 4.713292 0.000000 5.158991 4.490479 6.005799 2.172259 0.000000 4.685159 4.054866 5.407127 3.353609 2.112453 0.000000 2.728148 1.747479 3.210212 3.076145 3.433626 3.120724 0.000000 3.062787 2.187541 3.593257 3.222793 3.125014 2.289066 0.977466 0.000000 3.622034 3.624042 4.578028 1.764513 3.321430 3.827002 4.018247 3.978106 0.000000 3.146524 3.183331 4.083546 2.239297 3.417113 3.341405 3.684576 3.485294 0.984890 0.000000 3.064320 2.175660 3.716754 2.236765 2.756864 3.044616 0.979133 1.532204 3.474295 3.359556 0.000000 3.259078 3.440919 4.165716 2.162997 4.081710 4.595911 4.163947 4.312751 0.980843 1.546366 3.661075 0.000000 5.654297 5.025819 6.494106 2.950063 0.977566 1.761243 3.999865 3.473623 3.721209 3.668234 3.487250 4.593440 0.000000 5.756745 5.271273 6.652938 2.905476 1.531101 2.252081 4.530774 4.021757 3.271362 3.289684 3.977153 4.216303 0.979663 0.000000 4.166026 3.538868 4.999727 0.987477 1.871111 3.322769 2.785018 3.025640 2.743705 3.106681 1.826552 3.096959 2.815148 3.064689 0.000000 4.763357 4.187154 5.562268 1.564356 2.548380 4.243138 3.508108 3.891839 3.237368 3.797944 2.530951 3.436388 3.507159 3.702133 0.964769 0.000000 4.199699 3.598727 4.812904 3.783958 2.959542 0.987864 2.829061 1.874818 4.094230 3.425659 3.057609 4.740907 2.738879 3.164880 3.802872 4.758781 0.000000 4.973758 4.380231 5.488561 4.715166 3.634934 1.565385 3.550280 2.575197 5.009098 4.310230 3.881472 5.678227 3.238704 3.713955 4.675002 5.614993 0.964750 0.000000 6.098075 5.889117 7.047068 3.290705 3.061268 3.739198 5.646000 5.245554 2.799882 3.048345 5.043718 3.716376 2.823192 1.859705 3.875462 4.325770 4.450290 5.071750 0.000000 5.275892 5.140100 6.233059 2.608187 3.005576 3.692968 5.096181 4.802959 1.844631 2.209752 4.487377 2.742566 3.024672 2.193271 3.363684 3.823013 4.279235 5.030564 0.977367 0.000000 6.334271 6.212393 7.254397 4.011298 3.758393 3.961671 6.098047 5.597666 3.209761 3.239306 5.613314 4.105805 3.358230 2.403004 4.654378 5.187333 4.562569 5.086275 0.965122 1.539859 0.000000 2.773659 3.287230 3.402330 3.459517 5.534900 5.910472 4.527257 4.950278 2.789001 3.026692 4.221725 1.839262 6.158876 5.929085 4.159059 4.339240 5.834918 6.760694 5.555433 4.580904 5.907191 0.000000 1.801507 2.373649 2.436659 3.392391 5.310886 5.427656 3.781200 4.216369 2.910745 2.877103 3.645960 2.135374 5.917999 5.808000 3.990558 4.324060 5.223027 6.119586 5.698823 4.752872 6.021971 0.982108 0.000000 3.233193 3.586738 3.783917 3.544167 5.689224 6.319895 4.651186 5.222186 3.286183 3.686096 4.252040 2.364828 6.422645 6.262448 4.092843 4.075765 6.306195 7.249853 5.980708 5.023324 6.452637 0.965013 1.545861 0.000000 2.833033 2.955212 3.546932 3.651659 4.267164 3.195608 3.631794 3.166548 2.783411 1.801597 3.779073 3.116238 4.288697 4.104281 4.278250 5.128501 2.787151 3.471216 4.231556 3.636736 4.120289 3.972352 3.456182 4.752293 0.000000 1.890597 2.153765 2.574650 3.657513 4.580210 3.653198 3.203134 2.951603 2.960938 2.089023 3.460857 3.019146 4.777062 4.705967 4.228035 5.028677 3.146272 3.874844 4.913088 4.208425 4.922567 3.438841 2.756640 4.187818 0.976215 0.000000 3.150715 2.964959 3.841894 3.553768 3.701759 2.314710 3.165558 2.497662 3.110621 2.190379 3.369834 3.609358 3.637796 3.619802 3.997286 4.923484 1.816179 2.500651 4.154904 3.706630 4.103803 4.592811 4.013593 5.263347 0.979388 1.546117 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:2.7464,.7815,-.3552;2.1315,1.2835,.2351;3.5338,1.3302,-.4542;-.2717,-.833,1.2933;-2.1252,.2995,1.2726;-1.8655,1.6066,-.3664;.8358,2.0326,1.1371;.1774,2.2439,.4462;.0917,-1.6784,-.2123;.191,-.9738,-.8932;.4357,1.267,1.598;1.0139,-1.9599,-.0319;-2.8174,.4916,.6095;-2.8795,-.3476,.1078;-.5055,-.2339,2.0426;-.4246,-.7584,2.8483;-1.192,2.1597,-.8316;-1.6685,2.9005,-1.2251;-2.653,-2.0391,-.631;-1.6839,-2.0791,-.511;-2.785,-2.0485,-1.5871;2.8338,-1.9278,.2322;2.8962,-.9586,.0862;3.0521,-2.0565,1.1633;.5306,.3501,-2.067;1.3895,.5595,-1.6528;-.0801,1.0347,-1.724; 0.8706486 0.6245444 0.5206350 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 -688.326944136833 -688.326944137 1 6.859608101440e+02 -2.847772433178e+03 8.631448473443e+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 7.8252 158.44 0.0267 0.000 45 46 0.68611 -688.039374224 2 Singlet-A 7.8773 157.39 0.0319 0.000 42 46 -0.15530 43 46 -0.41819 44 46 0.51406 3 Singlet-A 7.9284 156.38 0.0296 0.000 42 46 0.13428 43 46 0.48699 44 46 0.44444 44 47 -0.12360 4 Singlet-A 7.9372 156.21 0.0343 0.000 42 46 0.64418 43 46 -0.22435 5 Singlet-A 8.0460 154.09 0.0974 0.000 37 46 -0.10434 40 46 0.10520 41 46 0.64348 6 Singlet-A 8.0766 153.51 0.0461 0.000 37 46 0.13019 38 46 -0.10054 39 46 -0.36826 40 46 0.52856 41 46 -0.11041 7 Singlet-A 8.0967 153.13 0.1140 0.000 37 46 0.11000 39 46 0.55210 39 47 0.11642 40 46 0.35763 8 Singlet-A 8.1755 151.65 0.0517 0.000 37 46 0.57856 38 46 -0.27479 40 46 -0.16649 41 46 0.11048 41 47 -0.13278 9 Singlet-A 8.1945 151.30 0.1739 0.000 37 46 0.28419 38 46 0.60176 38 48 0.10694 39 47 0.10703 10 Singlet-A 8.8468 140.15 0.0022 0.000 43 47 -0.19185 44 47 0.18471 45 47 0.61767 11 Singlet-A 8.8932 139.41 0.0024 0.000 41 47 -0.11060 42 47 -0.26607 43 47 -0.16847 44 47 0.47585 45 47 -0.29840 12 Singlet-A 8.8989 139.33 0.0171 0.000 41 46 -0.14584 41 47 -0.22732 41 48 -0.12477 41 49 -0.13468 42 47 0.20961 43 47 0.42793 44 46 0.11646 44 47 0.23763 13 Singlet-A 8.9838 138.01 0.0293 0.000 42 47 0.51217 43 47 -0.38183 44 47 0.11130 14 Singlet-A 8.9949 137.84 0.0188 0.000 41 47 0.46981 42 48 -0.14036 43 47 0.16514 43 48 -0.11380 44 47 0.31608 45 48 0.11871 15 Singlet-A 9.0147 137.54 0.0109 0.000 39 47 -0.20472 41 47 -0.10569 42 48 -0.11810 43 48 0.17345 44 48 -0.17980 45 48 0.54424 16 Singlet-A 9.0374 137.19 0.0292 0.000 38 46 -0.15069 38 48 0.15780 39 47 0.39741 39 50 -0.12814 42 47 -0.12616 42 48 0.15165 43 48 -0.11921 44 48 0.19575 45 48 0.36294 17 Singlet-A 9.0714 136.68 0.0323 0.000 37 47 -0.16407 38 47 -0.27507 39 46 0.14809 39 47 -0.32085 39 48 -0.19706 43 47 -0.15059 44 48 0.35900 18 Singlet-A 9.0784 136.57 0.0096 0.000 37 47 -0.18393 38 47 0.13097 38 48 -0.10279 39 48 0.14190 40 47 0.31909 42 47 -0.22348 42 48 -0.24728 43 48 0.29119 44 48 0.18944 45 48 -0.10951 19 Singlet-A 9.1199 135.95 0.0061 0.000 36 46 0.12765 37 47 0.14633 38 47 -0.13627 38 48 0.16098 39 47 0.10337 39 48 -0.13965 40 47 -0.20709 41 47 0.11416 41 48 0.13460 43 48 0.47241 44 48 0.10046 20 Singlet-A 9.1522 135.47 0.0024 0.000 37 47 0.22930 38 47 0.20752 38 48 -0.17886 39 48 0.10222 40 47 -0.15729 40 48 0.11121 40 49 -0.13950 41 48 0.17229 42 48 -0.10852 43 48 -0.16868 44 48 0.39094 45 49 -0.13812 PT3099.300S Sat Oct 1 17:20:27 2022 -19.12830 -19.12791 -19.12786 -19.12550 -19.12337 -19.11897 -19.11585 -19.11568 -19.11437 -1.02874 -1.01982 -1.01784 -1.01472 -1.01026 -1.00633 -1.00075 -0.99344 -0.99226 -0.54352 -0.54133 -0.53934 -0.53668 -0.53150 -0.52465 -0.52121 -0.51964 -0.51708 -0.44059 -0.42963 -0.41432 -0.41161 -0.40620 -0.39133 -0.38814 -0.38764 -0.36865 -0.32881 -0.32851 -0.32579 -0.32564 -0.32299 -0.31932 -0.31760 -0.31716 -0.31478 0.00482 0.03833 0.04579 0.05405 0.07169 0.08343 0.09469 0.10378 0.10474 0.11831 0.12399 0.13442 0.14044 0.14915 0.15468 0.15667 0.15916 0.16659 0.17563 0.18023 0.18362 0.19756 0.20087 0.20625 0.21298 0.21563 0.22130 0.22446 0.23764 0.24157 0.24801 0.25183 0.25435 0.26292 0.26789 0.27106 0.27683 0.27916 0.28084 0.28383 0.28785 0.28821 0.29514 0.31738 0.33707 0.35363 0.38473 0.41555 0.42437 0.44757 0.46613 0.46988 0.49467 0.50532 0.51467 0.52312 0.53774 0.53901 0.54518 0.55930 0.57266 0.57984 0.58855 0.59603 0.60608 0.61912 0.64097 0.64282 0.64899 0.66384 0.68089 0.68788 0.92428 0.93271 0.93719 0.95841 0.97022 0.98622 0.99407 1.00669 1.00841 1.01916 1.02841 1.03241 1.04478 1.05042 1.05849 1.06353 1.07207 1.08174 1.08775 1.09855 1.10072 1.10527 1.10873 1.11658 1.13040 1.13974 1.19692 1.22624 1.24607 1.25353 1.26941 1.28018 1.28881 1.29331 1.29798 1.31533 1.33427 1.34141 1.36185 1.37657 1.38368 1.38675 1.40284 1.41388 1.44077 1.44805 1.46326 1.48069 1.48524 1.49937 1.52040 1.53765 1.55774 1.55993 1.58285 1.59744 1.60864 1.61768 1.63729 1.65254 1.66843 1.70340 1.71110 1.72223 1.73604 1.74060 1.77360 1.78525 1.79871 1.80708 1.84014 1.86497 2.02883 2.03246 2.04418 2.05534 2.06490 2.17832 2.21740 2.24929 2.26030 2.28088 2.32518 2.34288 2.35744 2.36507 2.37057 2.40671 2.45159 2.45512 2.53041 2.53609 2.54732 2.56277 2.56988 2.67284 2.67945 2.69073 2.70626 2.71860 2.72637 2.73925 2.76529 2.78129 2.80495 2.83847 2.85237 2.89095 3.06586 3.07303 3.08226 3.09651 3.10031 3.10430 3.10925 3.12201 3.12450 3.13453 3.14508 3.16044 3.16977 3.17446 3.18380 3.18946 3.19623 3.20619 3.30241 3.30907 3.31183 3.32216 3.33270 3.35346 3.36415 3.37241 3.38948 3.68161 3.69769 3.70659 3.71663 3.72887 3.73943 3.74707 3.75045 3.77637 3.89471 3.90213 3.91263 3.92178 3.93010 3.93847 3.94311 3.96262 3.99565 5.00373 5.00939 5.01214 5.01971 5.02693 5.03119 5.05263 5.07215 5.09680 5.35525 5.38335 5.38981 5.42116 5.44247 5.45461 5.47829 5.49742 5.53946 5.64474 5.65069 5.66839 5.67326 5.68413 5.70222 5.72116 5.74398 5.75308 49.86908 49.88524 49.90270 49.91084 49.92181 49.93348 49.94947 49.95856 49.98416 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 -0.766439 0.412306 0.351578 0.393550 0.347798 0.401910 -0.710689 0.355860 -0.802263 0.363978 0.364283 0.427898 -0.726588 0.384034 -0.741680 0.349234 -0.773121 0.359335 -0.699317 0.385169 0.312537 -0.714649 0.401827 0.313476 -0.730421 0.353155 0.387240 0.00000 2.9938 1.4071 1.8248 3.7779 -63.8573 -64.2623 -58.2186 0.1557 13.2975 -12.9578 -1.7446 -2.1495 3.8941 0.1557 13.2975 -12.9578 84.6976 33.9593 42.8149 -8.6123 37.5627 -18.2037 -12.3579 -26.9052 -17.9506 -17.5151 -1455.1187 -919.2128 -509.7575 86.4928 125.6145 -70.5651 -96.0905 43.5118 -40.2594 -401.5654 -276.5862 -206.3693 -52.6027 52.7293 -5.5968 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3269441 RMSD=2.909e-09 PG=C01 [X(H18O9)] 0 2.4484717412 0.1684975473 1.5364366063 0 2.3126737471 0.6998924088 0.7131869831 0 3.3836644918 0.2497827902 1.7593117338 0 -1.0024605425 1.1512203567 0.2881077873 0 -1.3709815895 0.9474430783 -1.8429428667 0 0.054895637 -0.4938162092 -2.436327053 0 1.860020876 1.4537215341 -0.7969555634 0 1.7103558963 0.6910948005 -1.3897800907 0 -1.1202924412 -0.3529435424 1.2030455596 0 -0.4143692561 -0.9372432941 0.8421104567 0 0.9524768152 1.7681665596 -0.6067184991 0 -0.7594305909 -0.0569193436 2.0657162579 0 -1.5617471241 0.2049466772 -2.4495250752 0 -2.1313784847 -0.3798970786 -1.9080289883 0 -0.8468377279 1.9089070712 -0.3257359806 0 -1.3248271162 2.6620535179 0.041791254 0 0.9845493098 -0.7898260899 -2.2814186681 0 1.2908116219 -1.1796612691 -3.1090510678 0 -3.0993514586 -1.2352378772 -0.5701490363 0 -2.5189657628 -0.9674393787 0.1692309528 0 -3.0214257666 -2.196348497 -0.6108215152 0 0.4024668084 0.4945293806 3.3805488193 0 1.1839459241 0.4558113815 2.7869770649 0 0.2834941339 1.4314265339 3.5788414606 0 0.9927732129 -1.9071115981 0.2719739512 0 1.6325915937 -1.3433980735 0.7472155273 0 1.0385823521 -1.6001929153 -0.6569519951 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:2.4485,.1685,1.5364;2.3127,.6999,.7132;3.3837,.2498,1.7593;-1.0025,1.1512,.2881;-1.371,.9474,-1.8429;.0549,-.4938,-2.4363;1.86,1.4537,-.797;1.7104,.6911,-1.3898;-1.1203,-.3529,1.203;-.4144,-.9372,.8421;.9525,1.7682,-.6067;-.7594,-.0569,2.0657;-1.5617,.2049,-2.4495;-2.1314,-.3799,-1.908;-.8468,1.9089,-.3257;-1.3248,2.6621,.0418;.9845,-.7898,-2.2814;1.2908,-1.1797,-3.1091;-3.0994,-1.2352,-.5701;-2.519,-.9674,.1692;-3.0214,-2.1963,-.6108;.4025,.4945,3.3805;1.1839,.4558,2.787;.2835,1.4314,3.5788;.9928,-1.9071,.272;1.6326,-1.3434,.7472;1.0386,-1.6002,-.657; 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 CONF21 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 45 610.3564685797 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) -0.0265579509 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989223 0.000000 0.964814 1.563329 0.000000 3.799079 3.372611 4.713292 0.000000 5.158991 4.490479 6.005799 2.172259 0.000000 4.685159 4.054866 5.407127 3.353609 2.112453 0.000000 2.728148 1.747479 3.210212 3.076145 3.433626 3.120724 0.000000 3.062787 2.187541 3.593257 3.222793 3.125014 2.289066 0.977466 0.000000 3.622034 3.624042 4.578028 1.764513 3.321430 3.827002 4.018247 3.978106 0.000000 3.146524 3.183331 4.083546 2.239297 3.417113 3.341405 3.684576 3.485294 0.984890 0.000000 3.064320 2.175660 3.716754 2.236765 2.756864 3.044616 0.979133 1.532204 3.474295 3.359556 0.000000 3.259078 3.440919 4.165716 2.162997 4.081710 4.595911 4.163947 4.312751 0.980843 1.546366 3.661075 0.000000 5.654297 5.025819 6.494106 2.950063 0.977566 1.761243 3.999865 3.473623 3.721209 3.668234 3.487250 4.593440 0.000000 5.756745 5.271273 6.652938 2.905476 1.531101 2.252081 4.530774 4.021757 3.271362 3.289684 3.977153 4.216303 0.979663 0.000000 4.166026 3.538868 4.999727 0.987477 1.871111 3.322769 2.785018 3.025640 2.743705 3.106681 1.826552 3.096959 2.815148 3.064689 0.000000 4.763357 4.187154 5.562268 1.564356 2.548380 4.243138 3.508108 3.891839 3.237368 3.797944 2.530951 3.436388 3.507159 3.702133 0.964769 0.000000 4.199699 3.598727 4.812904 3.783958 2.959542 0.987864 2.829061 1.874818 4.094230 3.425659 3.057609 4.740907 2.738879 3.164880 3.802872 4.758781 0.000000 4.973758 4.380231 5.488561 4.715166 3.634934 1.565385 3.550280 2.575197 5.009098 4.310230 3.881472 5.678227 3.238704 3.713955 4.675002 5.614993 0.964750 0.000000 6.098075 5.889117 7.047068 3.290705 3.061268 3.739198 5.646000 5.245554 2.799882 3.048345 5.043718 3.716376 2.823192 1.859705 3.875462 4.325770 4.450290 5.071750 0.000000 5.275892 5.140100 6.233059 2.608187 3.005576 3.692968 5.096181 4.802959 1.844631 2.209752 4.487377 2.742566 3.024672 2.193271 3.363684 3.823013 4.279235 5.030564 0.977367 0.000000 6.334271 6.212393 7.254397 4.011298 3.758393 3.961671 6.098047 5.597666 3.209761 3.239306 5.613314 4.105805 3.358230 2.403004 4.654378 5.187333 4.562569 5.086275 0.965122 1.539859 0.000000 2.773659 3.287230 3.402330 3.459517 5.534900 5.910472 4.527257 4.950278 2.789001 3.026692 4.221725 1.839262 6.158876 5.929085 4.159059 4.339240 5.834918 6.760694 5.555433 4.580904 5.907191 0.000000 1.801507 2.373649 2.436659 3.392391 5.310886 5.427656 3.781200 4.216369 2.910745 2.877103 3.645960 2.135374 5.917999 5.808000 3.990558 4.324060 5.223027 6.119586 5.698823 4.752872 6.021971 0.982108 0.000000 3.233193 3.586738 3.783917 3.544167 5.689224 6.319895 4.651186 5.222186 3.286183 3.686096 4.252040 2.364828 6.422645 6.262448 4.092843 4.075765 6.306195 7.249853 5.980708 5.023324 6.452637 0.965013 1.545861 0.000000 2.833033 2.955212 3.546932 3.651659 4.267164 3.195608 3.631794 3.166548 2.783411 1.801597 3.779073 3.116238 4.288697 4.104281 4.278250 5.128501 2.787151 3.471216 4.231556 3.636736 4.120289 3.972352 3.456182 4.752293 0.000000 1.890597 2.153765 2.574650 3.657513 4.580210 3.653198 3.203134 2.951603 2.960938 2.089023 3.460857 3.019146 4.777062 4.705967 4.228035 5.028677 3.146272 3.874844 4.913088 4.208425 4.922567 3.438841 2.756640 4.187818 0.976215 0.000000 3.150715 2.964959 3.841894 3.553768 3.701759 2.314710 3.165558 2.497662 3.110621 2.190379 3.369834 3.609358 3.637796 3.619802 3.997286 4.923484 1.816179 2.500651 4.154904 3.706630 4.103803 4.592811 4.013593 5.263347 0.979388 1.546117 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:2.7464,.7815,-.3552;2.1315,1.2835,.2351;3.5338,1.3302,-.4542;-.2717,-.833,1.2933;-2.1252,.2995,1.2726;-1.8655,1.6066,-.3664;.8358,2.0326,1.1371;.1774,2.2439,.4462;.0917,-1.6784,-.2123;.191,-.9738,-.8932;.4357,1.267,1.598;1.0139,-1.9599,-.0319;-2.8174,.4916,.6095;-2.8795,-.3476,.1078;-.5055,-.2339,2.0426;-.4246,-.7584,2.8483;-1.192,2.1597,-.8316;-1.6685,2.9005,-1.2251;-2.653,-2.0391,-.631;-1.6839,-2.0791,-.511;-2.785,-2.0485,-1.5871;2.8338,-1.9278,.2322;2.8962,-.9586,.0862;3.0521,-2.0565,1.1633;.5306,.3501,-2.067;1.3895,.5595,-1.6528;-.0801,1.0347,-1.724; 0.8706486 0.6245444 0.5206350 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= 1.18D-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 -688.334072089806 -688.351033097090 -0.016961007284 -688.351107030571 -0.000073933481 -688.351120166115 -0.000013135544 -688.351127409672 -0.000007243557 -688.351127466424 -0.000000056752 -688.351127484379 -0.000000017955 -688.351127484678 -0.000000000299 -688.351127485 8 6.858982603995e+02 -2.847969725952e+03 8.633805065142e+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. PT920.400S Sat Oct 1 17:22:23 2022 -19.12796 -19.12758 -19.12754 -19.12539 -19.12322 -19.11862 -19.11580 -19.11558 -19.11427 -1.02774 -1.01883 -1.01689 -1.01370 -1.00922 -1.00523 -0.99972 -0.99240 -0.99116 -0.54242 -0.54022 -0.53823 -0.53559 -0.53040 -0.52361 -0.52022 -0.51853 -0.51598 -0.44064 -0.42964 -0.41431 -0.41186 -0.40632 -0.39152 -0.38829 -0.38778 -0.36889 -0.32902 -0.32878 -0.32598 -0.32582 -0.32327 -0.31957 -0.31787 -0.31740 -0.31499 0.00377 0.03676 0.04403 0.05230 0.06998 0.08212 0.09336 0.10254 0.10365 0.11742 0.12295 0.13308 0.13879 0.14748 0.15349 0.15488 0.15723 0.16465 0.17396 0.17828 0.18149 0.19502 0.19770 0.20304 0.20893 0.21146 0.21649 0.21988 0.23442 0.23926 0.24286 0.24833 0.25106 0.26072 0.26138 0.26813 0.27362 0.27665 0.27849 0.28120 0.28310 0.28603 0.29127 0.30612 0.32230 0.34191 0.36340 0.39270 0.40273 0.43262 0.45034 0.45487 0.47239 0.47700 0.48564 0.49460 0.50715 0.51091 0.51871 0.52328 0.52737 0.54109 0.54968 0.55318 0.56470 0.56758 0.57590 0.57980 0.58436 0.59056 0.60113 0.61343 0.64020 0.65007 0.65266 0.66513 0.68062 0.69312 0.69909 0.70547 0.70899 0.71715 0.72743 0.75065 0.75385 0.76081 0.77058 0.79232 0.80240 0.80892 0.82145 0.83968 0.85146 0.85305 0.86569 0.87138 0.87397 0.88314 0.89145 0.89395 0.89845 0.90931 0.91299 0.92472 0.93610 0.94509 0.94808 0.96083 0.96429 0.96703 0.97818 0.98097 0.99142 0.99781 1.00549 1.01323 1.01504 1.02334 1.03241 1.04440 1.04658 1.05094 1.06901 1.07418 1.07916 1.08567 1.08750 1.10235 1.10970 1.11296 1.12176 1.12513 1.13760 1.14567 1.16403 1.17825 1.18095 1.19082 1.21020 1.21546 1.23369 1.23921 1.24304 1.25255 1.26483 1.27201 1.28534 1.29853 1.30893 1.32036 1.33362 1.34199 1.35424 1.36033 1.37072 1.39042 1.39249 1.40843 1.42645 1.43046 1.43590 1.46481 1.47719 1.47987 1.48507 1.49582 1.51362 1.51858 1.54450 1.54781 1.56145 1.56549 1.57734 1.59460 1.60421 1.61378 1.63063 1.63881 1.67716 1.69187 1.71065 1.74796 1.76985 1.78578 1.82213 1.82943 1.88184 1.88549 1.92369 1.93461 1.96986 2.01000 2.05283 2.10393 2.10681 2.13268 2.14628 2.16916 2.18498 2.21592 2.21995 2.26191 2.26658 2.31662 2.32591 2.35301 2.38205 2.70468 2.71364 2.71787 2.72332 2.73073 2.74387 2.75909 2.76727 2.78486 2.81865 2.83227 2.85602 2.86861 2.92893 2.94935 2.96228 3.01461 3.05006 3.09874 3.10470 3.14021 3.15577 3.16112 3.18921 3.20404 3.21072 3.22914 3.25121 3.26861 3.27364 3.29398 3.31473 3.32620 3.33562 3.35505 3.35722 3.37033 3.37676 3.38400 3.39370 3.40738 3.42770 3.43012 3.44346 3.44642 3.45485 3.46826 3.47223 3.48443 3.49571 3.50357 3.51286 3.51966 3.52706 3.53942 3.54900 3.55414 3.57510 3.58035 3.60234 3.60419 3.61425 3.65786 3.78978 3.79926 3.82577 3.83564 3.89747 3.94161 3.95480 3.98368 3.99967 4.03992 4.04586 4.05374 4.07107 4.07513 4.11153 4.12646 4.15091 4.15335 4.16738 4.17657 4.18846 4.20350 4.22051 4.22891 4.25902 4.26734 4.29456 4.30585 4.31561 4.35420 4.35777 4.37920 4.38363 4.40067 4.41578 4.44121 4.64054 4.64239 4.64851 4.64988 4.66659 4.72550 4.75708 4.76824 4.78198 4.82469 4.84990 4.85761 4.87067 4.88270 4.89510 4.90520 4.91861 4.92967 5.01936 5.02110 5.03599 5.04412 5.05206 5.12618 5.14977 5.16118 5.16268 5.18250 5.18864 5.19658 5.20085 5.21644 5.22652 5.24105 5.26124 5.26982 5.27790 5.28134 5.30365 5.30691 5.31172 5.31424 5.32230 5.34421 5.34985 5.37032 5.37390 5.37829 5.38719 5.38958 5.40704 5.41222 5.41626 5.43767 5.43933 5.44829 5.45875 5.47333 5.48080 5.51703 5.52611 5.54302 5.55821 5.56607 5.57335 5.58469 5.59742 5.59911 5.60397 5.60719 5.61897 5.61942 5.63510 5.64928 5.67728 5.70920 5.71541 5.73083 5.73844 5.75168 5.76855 5.78450 5.80200 5.83610 5.85081 5.88190 5.91516 5.92116 5.93065 5.97136 6.94494 6.94848 6.96016 6.96400 6.97046 6.99344 7.00036 7.00804 7.01554 7.02037 7.04755 7.05878 7.07238 7.08051 7.09652 7.12371 7.13219 7.17842 14.35657 14.36074 14.36479 14.37189 14.38166 14.38395 14.38528 14.38650 14.38981 14.39749 14.40459 14.40591 14.40901 14.42041 14.43851 14.44353 14.44779 14.45952 14.46409 14.47271 14.47980 14.48521 14.49420 14.50492 14.52412 14.53729 14.54773 14.66667 14.66961 14.67565 14.67949 14.68149 14.68912 14.69227 14.70345 14.71676 15.06112 15.06485 15.06666 15.07179 15.07506 15.08764 15.08960 15.09291 15.12055 50.00413 50.01008 50.03383 50.03518 50.05045 50.05790 50.06951 50.09381 50.11880 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 -0.762800 0.466620 0.305065 0.448155 0.377513 0.455600 -0.776571 0.371651 -0.815302 0.428449 0.384201 0.416214 -0.807801 0.419644 -0.740686 0.312395 -0.752822 0.318188 -0.723467 0.422719 0.285985 -0.769830 0.472920 0.287402 -0.802631 0.377717 0.401472 -0.00000 2.8376 1.3418 1.7515 3.5945 -62.8938 -63.3973 -57.6530 0.0703 12.7469 -12.5108 -1.5791 -2.0826 3.6617 0.0703 12.7469 -12.5108 80.4951 33.0748 41.7082 -8.0523 36.1384 -18.2728 -12.0125 -26.1589 -17.2538 -16.6069 -1438.1130 -909.7522 -502.9324 85.6904 119.4906 -70.4775 -94.3750 42.4504 -38.6171 -394.3174 -276.1008 -205.9071 -50.2840 51.8442 -5.8481 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3511275 RMSD=8.305e-09 Dipole=0.9933913,0.9058202,0.4387849 Quadrupole=-0.9578926,3.753288,-2.7953954,-1.4817992,-2.1021062,12.8024447 PG=C01 [X(H18O9)] 0 2.4484717412 0.1684975473 1.5364366063 0 2.3126737471 0.6998924088 0.7131869831 0 3.3836644918 0.2497827902 1.7593117338 0 -1.0024605425 1.1512203567 0.2881077873 0 -1.3709815895 0.9474430783 -1.8429428667 0 0.054895637 -0.4938162092 -2.436327053 0 1.860020876 1.4537215341 -0.7969555634 0 1.7103558963 0.6910948005 -1.3897800907 0 -1.1202924412 -0.3529435424 1.2030455596 0 -0.4143692561 -0.9372432941 0.8421104567 0 0.9524768152 1.7681665596 -0.6067184991 0 -0.7594305909 -0.0569193436 2.0657162579 0 -1.5617471241 0.2049466772 -2.4495250752 0 -2.1313784847 -0.3798970786 -1.9080289883 0 -0.8468377279 1.9089070712 -0.3257359806 0 -1.3248271162 2.6620535179 0.041791254 0 0.9845493098 -0.7898260899 -2.2814186681 0 1.2908116219 -1.1796612691 -3.1090510678 0 -3.0993514586 -1.2352378772 -0.5701490363 0 -2.5189657628 -0.9674393787 0.1692309528 0 -3.0214257666 -2.196348497 -0.6108215152 0 0.4024668084 0.4945293806 3.3805488193 0 1.1839459241 0.4558113815 2.7869770649 0 0.2834941339 1.4314265339 3.5788414606 0 0.9927732129 -1.9071115981 0.2719739512 0 1.6325915937 -1.3433980735 0.7472155273 0 1.0385823521 -1.6001929153 -0.6569519951