Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF127 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2014,-2.0596,-.4991;.9711,-1.29,-1.0637;.6101,-1.9855,.2692;-2.2999,.8382,-.0232;2.6139,-1.3881,.3323;-2.3621,.1099,-2.9507;1.4006,.4845,2.302;2.1489,.0293,1.8628;-2.3943,-.8356,.1667;-2.0232,-1.1224,-.675;1.0896,1.1232,1.6313;-1.6991,-1.0612,.823;3.3106,-.9473,.8685;3.61,-1.6281,1.4784;-2.144,1.7849,-.2686;-2.8256,2.2953,.1797;-1.8392,.9176,-2.9583;-2.0554,1.3452,-2.1115;.7335,.2092,-1.9706;.7662,.8619,-1.2479;-.1474,.3474,-2.3651;-.3563,-1.4671,1.8183;-.4349,-2.0512,2.5786;.2569,-.735,2.0852;.501,2.0293,.1884;-.4794,2.0372,.1018;.7867,2.9333,.0238; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211490/Gau-29769.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211490/" 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 CONF127 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 2 3 4 4 5 6 7 7 7 8 9 9 11 12 13 15 15 15 17 17 19 19 20 22 22 25 25 2 3 5 19 22 9 15 13 17 8 11 24 13 10 12 25 22 14 16 18 26 18 21 20 21 25 23 24 26 27 0.9819 0.9724 1.7713 1.7681 1.898 1.6872 0.9904 0.9834 0.9623 0.9798 0.977 1.6859 1.8145 0.9636 0.9823 1.8025 1.72 0.9619 0.9623 1.8967 1.7238 0.973 1.8813 0.9744 0.9751 1.8698 0.9619 0.9915 0.9843 0.9622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 11 4 4 10 5 5 8 4 4 4 16 16 18 6 6 18 15 2 2 20 3 3 3 12 12 23 11 11 11 20 20 26 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 18 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 3 5 5 11 24 24 10 12 12 8 14 14 16 18 26 18 26 26 18 21 21 17 20 21 21 12 23 24 23 24 24 20 26 27 26 27 27 104.5933 99.1963 94.8824 103.8338 97.1441 99.7121 100.1069 105.2772 104.0522 94.956 104.412 103.4574 106.2595 91.5177 103.8125 127.4856 120.4207 101.3979 103.9588 103.4004 93.3583 163.319 100.5533 116.688 103.6174 89.4071 121.385 96.1094 122.4673 117.6657 106.6292 104.7593 113.5601 120.8146 94.5106 114.3946 105.8491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 1 9 1 7 7 9 19 17 7 15 1 1 9 1 7 7 9 19 17 7 15 2 3 4 5 8 11 12 20 21 24 26 2 3 4 5 8 11 12 20 21 24 26 19 22 15 13 13 25 22 25 19 22 25 19 22 15 13 13 25 22 25 19 22 25 7 6 5 7 3 1 2 3 9 1 1 7 6 5 7 3 1 2 3 9 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.4829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.5869 174.0578 172.2212 170.1779 169.1457 173.378 176.414 179.5735 171.3867 169.8195 174.5952 192.8205 171.6159 179.7499 177.8558 179.4467 180.324 190.1108 190.8864 181.8994 174.1878 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2 2 3 3 3 3 5 5 2 2 2 5 5 5 11 11 24 24 8 8 8 11 11 11 8 8 8 24 24 24 10 10 10 12 12 12 4 4 4 10 10 10 4 16 26 4 4 4 16 16 16 18 18 18 6 21 6 6 18 18 2 2 2 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 13 13 13 13 19 19 19 19 22 22 22 22 22 22 13 13 13 13 22 22 22 22 22 22 25 25 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 18 18 18 25 25 25 25 25 25 25 25 25 18 18 19 19 19 19 25 25 25 25 25 25 8 14 8 14 20 21 20 21 12 23 24 12 23 24 5 14 5 14 3 12 23 3 12 23 20 26 27 20 26 27 16 18 26 16 18 26 3 23 24 3 23 24 17 17 17 11 20 27 11 20 27 11 20 27 15 15 2 20 2 20 11 26 27 11 26 27 74.9457 178.9099 -30.2107 73.7535 46.6902 -64.2887 -49.5157 -160.4945 44.53 175.19 -73.1653 143.6205 -85.7195 25.9252 -71.4343 -176.7258 28.8105 -76.4811 -27.6716 -117.365 96.5027 77.0652 -12.6282 -158.7606 36.8626 136.7358 -92.8597 -61.2347 38.6384 169.0429 149.7576 20.5384 -80.3492 -103.6507 127.1301 26.2426 -99.7824 133.5896 -4.4167 3.6277 -123.0003 98.9934 -47.2524 -159.1714 57.1644 -37.4669 67.4968 -177.462 81.7116 -173.3246 -58.2834 -130.6791 -25.7153 89.3259 75.5508 -29.152 -17.9012 -124.579 86.7917 -19.8861 14.1306 -100.6657 150.9362 133.0962 18.2998 -90.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 604.1201073099 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= 2.23D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 32 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00071 0.00238 0.00262 0.00291 0.00402 0.00452 0.00493 0.00613 0.00690 0.00818 0.00892 0.01038 0.01222 0.01313 0.01506 0.02054 0.02259 0.02747 0.02967 0.03306 0.03429 0.03633 0.03940 0.04101 0.04191 0.04422 0.04551 0.04639 0.04772 0.05130 0.05251 0.05313 0.05449 0.05648 0.05764 0.05822 0.06047 0.06201 0.06421 0.06456 0.06670 0.06989 0.07099 0.07231 0.07309 0.07587 0.07738 0.08011 0.08282 0.08347 0.08812 0.09239 0.09549 0.10354 0.11529 0.17456 0.42789 0.44936 0.45669 0.47390 0.47538 0.48406 0.49269 0.49648 0.50836 0.51031 0.51845 0.52070 0.54818 0.54980 0.55025 0.55092 0.55218 0.58180 -2.98526068e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 1.86050 1.84392 3.39726 3.36156 3.56921 3.29284 1.86795 1.86168 1.82455 1.85291 1.85165 3.29313 3.47477 1.82600 1.85753 3.41771 3.32099 1.82375 1.82362 3.51382 3.36015 1.84940 3.50874 1.84817 1.85047 3.51330 1.82281 1.86962 1.85892 1.82388 1.82926 1.71766 1.67549 1.82886 1.69957 1.77093 1.77793 1.87060 1.82650 1.63833 1.83406 1.93218 1.85949 1.58318 1.82828 2.15285 2.16661 1.76365 1.82695 1.88030 1.63138 2.88004 1.80437 1.99575 1.80986 1.45127 2.21948 1.66327 2.16363 2.03578 1.86430 1.70874 2.03551 2.09358 1.66020 2.07137 1.85331 3.07464 3.15127 3.01183 2.97748 2.96598 3.04379 3.07785 3.07225 3.10909 2.96708 2.91495 3.03876 3.37308 2.94688 3.18668 3.13303 3.11136 3.12372 3.32842 3.30227 3.18990 3.05874 1.24226 -3.10111 -0.59704 1.34277 0.76615 -1.19554 -0.93390 -2.89558 0.84231 3.11827 -1.19418 2.56054 -1.44668 0.52405 -1.24548 -3.10223 0.53722 -1.31953 -0.53617 -1.96769 1.73672 1.31210 -0.11942 -2.69819 0.60563 2.32903 -1.65431 -1.13375 0.58965 2.88949 2.48229 0.32219 -1.42296 -1.91591 2.20718 0.46203 -1.80722 2.20012 -0.20092 0.05352 -2.22232 1.65983 -0.92742 -2.85472 0.90836 -0.52459 1.17210 -3.01867 1.61405 -2.97245 -0.88003 -2.13517 -0.43849 1.65393 1.48990 -0.41860 -0.32664 -2.23461 1.52128 -0.38668 0.32385 -1.72173 2.64128 2.36800 0.32243 -1.59775 -0.00006 -0.00006 0.00002 0.00004 0.00006 -0.00003 0.00001 -0.00006 -0.00004 0.00000 -0.00008 -0.00002 -0.00000 -0.00002 0.00002 0.00003 -0.00003 -0.00003 -0.00003 -0.00004 0.00000 -0.00006 0.00001 -0.00002 -0.00008 0.00002 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-0.00003 -0.00001 0.00003 -0.00002 0.00002 0.00003 -0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00010 -0.00015 -0.00006 -0.00011 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00016 -0.00006 -0.00000 0.00001 -0.00008 -0.00005 -0.00000 -0.00000 0.00013 -0.00011 -0.00001 0.00004 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00006 -0.00005 0.00001 0.00000 -0.00000 -0.00012 -0.00004 -0.00004 0.00016 -0.00001 -0.00008 0.00000 -0.00001 -0.00002 -0.00018 0.00014 0.00003 0.00004 -0.00008 -0.00008 0.00001 0.00002 0.00012 0.00002 -0.00006 0.00008 -0.00004 0.00002 -0.00001 0.00000 -0.00002 -0.00010 0.00002 -0.00001 0.00012 -0.00001 -0.00004 0.00005 0.00010 -0.00006 -0.00016 -0.00007 -0.00012 0.00007 -0.00005 0.00014 0.00005 0.00005 -0.00003 0.00026 -0.00003 0.00010 0.00005 0.00007 0.00003 -0.00003 -0.00003 -0.00013 -0.00003 -0.00008 -0.00002 -0.00007 -0.00010 -0.00018 -0.00003 -0.00011 0.00011 0.00013 0.00012 0.00004 0.00006 0.00005 0.00005 0.00003 0.00002 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1.84392 3.39716 3.36141 3.56914 3.29274 1.86796 1.86169 1.82454 1.85290 1.85165 3.29297 3.47471 1.82600 1.85754 3.41764 3.32095 1.82375 1.82362 3.51395 3.36004 1.84940 3.50878 1.84818 1.85047 3.51329 1.82281 1.86963 1.85893 1.82388 1.82927 1.71760 1.67543 1.82887 1.69958 1.77093 1.77781 1.87056 1.82647 1.63849 1.83405 1.93210 1.85950 1.58317 1.82826 2.15267 2.16675 1.76369 1.82699 1.88023 1.63129 2.88005 1.80438 1.99588 1.80988 1.45121 2.21956 1.66323 2.16365 2.03577 1.86431 1.70872 2.03540 2.09361 1.66019 2.07150 1.85330 3.07461 3.15132 3.01193 2.97742 2.96582 3.04373 3.07773 3.07232 3.10904 2.96722 2.91500 3.03881 3.37305 2.94714 3.18666 3.13313 3.11141 3.12380 3.32845 3.30224 3.18988 3.05861 1.24223 -3.10119 -0.59707 1.34270 0.76604 -1.19572 -0.93393 -2.89569 0.84243 3.11841 -1.19405 2.56059 -1.44662 0.52410 -1.24543 -3.10220 0.53724 -1.31953 -0.53619 -1.96767 1.73679 1.31210 -0.11938 -2.69810 0.60568 2.32902 -1.65441 -1.13371 0.58964 2.88939 2.48229 0.32234 -1.42287 -1.91597 2.20726 0.46204 -1.80715 2.20017 -0.20093 0.05342 -2.22245 1.65963 -0.92743 -2.85468 0.90834 -0.52473 1.17191 -3.01875 1.61403 -2.97251 -0.87999 -2.13530 -0.43866 1.65386 1.48995 -0.41846 -0.32672 -2.23475 1.52121 -0.38682 0.32388 -1.72158 2.64143 2.36819 0.32272 -1.59745 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000027 0.000569 0.000145 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.406209e-07 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 2 3 4 4 5 6 7 7 7 8 9 9 11 12 13 15 15 15 17 17 19 19 20 22 22 25 25 2 3 5 19 22 9 15 13 17 8 11 24 13 10 12 25 22 14 16 18 26 18 21 20 21 25 23 24 26 27 0.9845 0.9758 1.7978 1.7789 1.8887 1.7425 0.9885 0.9852 0.9655 0.9805 0.9798 1.7426 1.8388 0.9663 0.983 1.8086 1.7574 0.9651 0.965 1.8594 1.7781 0.9787 1.8567 0.978 0.9792 1.8592 0.9646 0.9894 0.9837 0.9652 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 3 8 8 11 4 4 10 5 5 8 4 4 4 16 16 18 6 6 18 15 2 2 20 3 3 3 12 12 23 11 11 11 20 20 26 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 18 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 3 5 5 11 24 24 10 12 12 8 14 14 16 18 26 18 26 26 18 21 21 17 20 21 21 12 23 24 23 24 24 20 26 27 26 27 27 104.8088 98.4148 95.9983 104.7859 97.3782 101.4669 101.8677 107.1774 104.6508 93.8692 105.0839 110.7058 106.5411 90.7095 104.7526 123.349 124.1376 101.05 104.6764 107.7333 93.471 165.0139 103.3827 114.3482 103.6971 83.1517 127.1671 95.2984 123.9668 116.6418 106.8168 97.9034 116.6259 119.9536 95.1226 118.681 106.187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 1 9 1 7 7 9 19 17 7 15 1 1 9 1 7 7 9 19 17 7 2 3 4 5 8 11 12 20 21 24 26 2 3 4 5 8 11 12 20 21 24 19 22 15 13 13 25 22 25 19 22 25 19 22 15 13 13 25 22 25 19 22 7 6 5 7 3 1 2 3 9 1 1 7 6 5 7 3 1 2 3 9 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.1641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 180.5547 172.5651 170.5972 169.938 174.3965 176.348 176.0271 178.1375 170.0011 167.0143 174.1081 193.2631 168.8438 182.5836 179.5093 178.2676 178.9761 190.7046 189.2062 182.768 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2 2 3 3 3 3 5 5 2 2 2 5 5 5 11 11 24 24 8 8 8 11 11 11 8 8 8 24 24 24 10 10 10 12 12 12 4 4 4 10 10 10 4 16 26 4 4 4 16 16 16 18 18 18 6 21 6 6 18 18 2 2 2 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 13 13 13 13 19 19 19 19 22 22 22 22 22 22 13 13 13 13 22 22 22 22 22 22 25 25 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 18 18 18 25 25 25 25 25 25 25 25 25 18 18 19 19 19 19 25 25 25 25 25 8 14 8 14 20 21 20 21 12 23 24 12 23 24 5 14 5 14 3 12 23 3 12 23 20 26 27 20 26 27 16 18 26 16 18 26 3 23 24 3 23 24 17 17 17 11 20 27 11 20 27 11 20 27 15 15 2 20 2 20 11 26 27 11 26 71.176 -177.6806 -34.2081 76.9353 43.8969 -68.4992 -53.5085 -165.9046 48.2611 178.664 -68.4213 146.7082 -82.8889 30.0259 -71.3605 -177.7444 30.7805 -75.6034 -30.7205 -112.7403 99.5067 75.1777 -6.8421 -154.5951 34.7003 133.4438 -94.7851 -64.9593 33.7842 165.5554 142.2249 18.4604 -81.5294 -109.7735 126.462 26.4722 -103.5463 126.0576 -11.5118 3.0666 -127.3295 95.1011 -53.1372 -163.5634 52.0453 -30.0566 67.1562 -172.9569 92.4782 -170.309 -50.4222 -122.3363 -25.1235 94.7634 85.365 -23.9842 -18.7153 -128.0337 87.1631 -22.1554 18.5551 -98.6476 151.3343 135.6767 18.4739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0259554822 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2014,-2.0596,-.4991;.9711,-1.29,-1.0637;.6101,-1.9855,.2692;-2.3,.8382,-.0232;2.6139,-1.3881,.3323;-2.3621,.1099,-2.9507;1.4006,.4845,2.302;2.1489,.0293,1.8628;-2.3943,-.8356,.1667;-2.0232,-1.1224,-.675;1.0896,1.1232,1.6312;-1.6991,-1.0612,.823;3.3106,-.9473,.8684;3.61,-1.6282,1.4784;-2.144,1.7849,-.2686;-2.8256,2.2953,.1796;-1.8392,.9176,-2.9583;-2.0554,1.3452,-2.1115;.7335,.2092,-1.9706;.7662,.8619,-1.2479;-.1475,.3474,-2.3651;-.3563,-1.4671,1.8183;-.4349,-2.0512,2.5786;.2569,-.735,2.0852;.5011,2.0293,.1884;-.4794,2.0372,.1018;.7867,2.9333,.0238; 0.000000 0.981913 0.000000 0.972404 1.546242 0.000000 4.569859 4.038781 4.065361 0.000000 1.771297 2.158141 2.091949 5.406366 0.000000 4.839011 4.078083 4.857253 3.017439 6.146832 0.000000 3.789292 3.829039 3.295169 4.384679 2.976283 6.472200 0.000000 3.292471 3.419455 2.994500 4.899299 2.137229 6.597415 0.979764 0.000000 3.856242 3.611935 3.218534 1.687168 5.041288 3.257809 4.550077 4.925950 0.000000 3.362720 3.024116 2.927638 2.084593 4.752766 2.610019 4.813286 5.017359 0.963551 0.000000 3.831681 3.619504 3.427749 3.782544 3.212059 5.825468 0.976996 1.540200 4.256712 4.477957 0.000000 3.340359 3.277513 2.548210 2.164433 4.353134 4.006508 3.766289 4.132482 0.982284 1.533927 3.633492 0.000000 2.748877 3.053567 2.954636 5.954964 0.983410 6.919825 2.784487 1.814482 5.748980 5.555480 3.130788 5.011239 0.000000 3.146082 3.679733 3.254070 6.577578 1.537257 7.635688 3.165911 2.242740 6.196719 6.051948 3.734377 5.379318 0.961873 0.000000 5.101516 4.448717 4.700030 0.990389 5.750348 3.169758 4.567560 5.104240 2.668204 2.938114 3.808316 3.080582 6.205680 6.914375 0.000000 5.970201 5.368001 5.489763 1.562238 6.571092 3.845773 5.064011 5.719552 3.160492 3.613174 4.337077 3.598487 6.974426 7.648333 0.962303 0.000000 4.915006 4.044873 4.984432 2.972180 5.997946 0.962260 6.193132 6.319616 3.625984 3.067437 5.448373 4.270129 6.681561 7.473900 2.842526 3.566206 0.000000 4.979926 4.147519 4.885327 2.162837 5.936829 1.524604 5.671279 5.933185 3.171867 2.855441 4.893738 3.811682 6.552113 7.336530 1.896704 2.597116 0.973015 0.000000 2.744367 1.768144 3.138245 3.659207 3.375008 3.248597 4.333070 4.090309 3.929667 3.324330 3.733022 3.916048 4.004893 4.852346 3.695879 4.652159 2.845417 3.014714 0.000000 3.047249 2.169517 3.230192 3.301783 3.312701 3.640256 3.625835 3.504546 3.856324 3.470862 2.909039 3.750323 3.771821 4.660525 3.206238 4.122322 3.117168 2.990114 0.974372 0.000000 3.330953 2.371894 3.599481 3.218532 4.232430 2.303075 4.919056 4.821814 3.585786 2.921556 4.254800 3.815241 4.908223 5.726577 3.232352 4.176449 1.881258 2.168029 0.975105 1.532193 0.000000 2.854523 3.177995 1.897996 3.533155 3.322134 5.408706 2.670102 2.918401 2.698142 3.019009 2.972466 1.720042 3.823454 3.984045 4.257520 4.789403 5.540982 5.122433 4.284066 4.010764 4.564795 0.000000 3.485668 3.977757 2.535610 4.312292 3.844539 6.241589 3.142527 3.393619 3.336738 3.737825 3.646732 2.379124 4.262866 4.213088 5.073735 5.510195 6.437640 6.013144 5.212380 4.956901 5.502358 0.961925 0.000000 3.053749 3.276230 2.232963 3.668449 3.009049 5.738762 1.685926 2.052593 3.274041 3.601101 2.086290 2.350629 3.294038 3.522610 4.201702 4.723959 5.706301 5.223592 4.191370 3.730828 4.597853 0.991540 1.566639 0.000000 4.205085 3.578647 4.017123 3.051096 4.020381 4.662215 2.768147 3.085261 4.073221 4.129307 1.802539 3.846404 4.149264 4.970553 2.695306 3.337323 4.076124 3.506157 2.833398 1.869786 3.125690 3.951770 4.820715 3.361362 0.000000 4.468826 3.812186 4.171005 2.183473 4.621084 4.071491 3.284204 3.747078 3.453089 3.601405 2.374123 3.407044 4.884617 5.661523 1.723803 2.361651 3.530854 2.803790 3.017869 2.180480 3.008541 3.904052 4.780292 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0.5278816 0.5158317 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= 2.23D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 1.18964206e+00 2.51633355e+00 2.38385637e-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 0.001820147 -0.001960005 -0.001220242 -0.000643402 0.001471199 -0.001318850 -0.002603133 0.000228830 0.002814958 -0.000511289 -0.000551250 0.000426133 -0.001395209 -0.001217559 -0.001607454 -0.002103584 -0.002920441 -0.000934753 0.000273923 0.000580041 0.002898879 0.001697006 -0.000598723 -0.000765124 -0.002348833 0.000320275 0.000007552 0.000302673 -0.001259299 -0.002921606 -0.000892773 0.002122168 -0.002279840 0.001778874 -0.001057553 0.001666545 0.001050782 0.002718138 -0.000048862 0.002091641 -0.002352022 0.002072956 0.000590342 0.000200391 -0.002091823 -0.001836109 0.001837012 0.000990027 0.002373767 0.000309465 -0.001855780 -0.000489002 0.002233305 0.003698261 0.002064800 -0.002106902 -0.001293079 0.000266901 0.002612757 0.002750844 -0.002267576 0.000817575 -0.001605085 -0.000441643 -0.000708783 -0.001960079 -0.000557903 -0.001811020 0.002223750 0.000504411 0.000220036 0.000624141 0.001692320 -0.002378725 0.000607766 -0.001646109 0.000501513 -0.000640248 0.001228981 0.002749575 -0.000238987 0.003698261 0.001670306 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.325466412104 -688.325466969068 -0.000000556964 -688.325466967138 0.000000001929 -688.325466976725 -0.000000009586 -688.325466976924 -0.000000000199 -688.325466976915 0.000000000009 -688.325466977 6 6.859548889235e+02 -2.829571391360e+03 8.540295627148e+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) PT13476.200S Sat Oct 1 10:53:43 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 -0.786211 0.421086 0.373179 0.417599 0.408187 0.306732 -0.741705 0.386960 -0.685892 0.299522 0.372733 0.415130 -0.737659 0.312505 -0.774976 0.344821 -0.683498 0.376115 -0.787678 0.366299 0.402308 -0.772863 0.346997 0.405496 -0.753584 0.428626 0.339771 -0.00000 -19.13089 -19.13064 -19.12826 -19.12594 -19.12516 -19.12148 -19.11332 -19.11321 -19.11177 -1.03011 -1.02165 -1.01861 -1.01438 -1.01013 -1.00543 -1.00208 -0.99387 -0.98938 -0.54919 -0.54091 -0.53729 -0.53317 -0.53013 -0.52769 -0.52435 -0.52157 -0.51835 -0.43781 -0.43398 -0.41445 -0.40822 -0.40360 -0.39147 -0.38789 -0.38575 -0.36949 -0.33167 -0.32943 -0.32703 -0.32634 -0.32240 -0.32231 -0.31605 -0.31439 -0.31378 0.00190 0.03408 0.04574 0.05467 0.07055 0.08154 0.08792 0.10119 0.11193 0.11884 0.12422 0.13235 0.13745 0.14056 0.14427 0.15416 0.16536 0.17152 0.17279 0.17651 0.18306 0.19305 0.19403 0.20552 0.20793 0.21717 0.22063 0.22305 0.23031 0.23709 0.24148 0.25389 0.25462 0.26318 0.26649 0.27054 0.27676 0.27875 0.28089 0.28908 0.29450 0.29748 0.30173 0.31676 0.33408 0.35115 0.36891 0.38428 0.41801 0.42173 0.44325 0.46077 0.47300 0.50554 0.51932 0.52626 0.53323 0.54079 0.55438 0.55781 0.56871 0.57790 0.58542 0.60146 0.60522 0.61046 0.62486 0.63594 0.64832 0.66727 0.67841 0.68595 0.91626 0.94391 0.95506 0.96374 0.97684 0.98162 0.99026 1.00413 1.01140 1.02353 1.02721 1.04138 1.04730 1.05332 1.05736 1.06464 1.07123 1.07621 1.08635 1.09016 1.09147 1.10180 1.10936 1.11768 1.12092 1.14360 1.14566 1.22880 1.23695 1.24613 1.26624 1.27566 1.27605 1.28981 1.29864 1.32004 1.32603 1.34091 1.34898 1.36596 1.37873 1.39228 1.40714 1.41308 1.42289 1.43579 1.45862 1.46675 1.46919 1.48760 1.49728 1.52769 1.54597 1.56433 1.57868 1.59850 1.61997 1.62603 1.63743 1.64898 1.65725 1.67968 1.70020 1.71639 1.72290 1.74723 1.76394 1.77581 1.78277 1.80884 1.82265 1.85530 2.02589 2.03000 2.03298 2.04046 2.05960 2.07510 2.20063 2.24315 2.26221 2.29915 2.30824 2.31731 2.32659 2.36997 2.38503 2.41003 2.42303 2.45570 2.52352 2.54574 2.56028 2.58963 2.59870 2.61742 2.67887 2.69971 2.70801 2.71460 2.72595 2.73961 2.75305 2.78613 2.79100 2.80613 2.83681 2.86179 3.06396 3.07622 3.07972 3.09371 3.10319 3.10647 3.11007 3.11862 3.13097 3.13413 3.14151 3.14278 3.15899 3.16198 3.16717 3.18720 3.19263 3.21204 3.28824 3.30901 3.31209 3.32028 3.33092 3.33924 3.35067 3.35843 3.37633 3.66796 3.69487 3.70827 3.72083 3.72224 3.73323 3.75182 3.76274 3.76561 3.89471 3.91067 3.91310 3.91806 3.93119 3.94053 3.94274 3.94584 3.96149 4.99100 5.00325 5.01665 5.02107 5.02966 5.03627 5.05381 5.05824 5.07891 5.34128 5.35772 5.40432 5.40762 5.43432 5.44545 5.47399 5.47482 5.51711 5.64563 5.65586 5.66067 5.67118 5.67865 5.68691 5.71698 5.75209 5.76854 49.87156 49.88470 49.89704 49.90197 49.91359 49.92873 49.93688 49.95042 49.97415 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 -0.779198 0.419769 0.367013 0.402482 0.398101 0.309241 -0.762105 0.389534 -0.691931 0.303382 0.392048 0.413501 -0.736516 0.317908 -0.752740 0.347595 -0.695078 0.381392 -0.795137 0.366689 0.408955 -0.765876 0.354174 0.397023 -0.747340 0.412375 0.344741 0.00000 1.33291444e+00 2.34128444e+00 9.00519582e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3879 5.9510 2.2889 7.2202 -53.5544 -71.1366 -59.3947 -1.3963 9.1005 -6.7355 7.8075 -9.7747 1.9672 -1.3963 9.1005 -6.7355 -26.6262 48.4852 33.3085 -17.4337 55.4552 -14.5445 52.2865 -9.8312 18.4481 16.9751 -1411.1784 -713.5122 -609.4207 87.3660 121.3540 -69.7142 -21.2136 15.8744 -56.9992 -443.6233 -354.4764 -212.9485 7.8693 62.8147 3.1434 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.325467 4.665E-9 5.804E-5 -1.0375408,8.6513613,-7.6138205,-3.9705265,4.0911903,-4.0996163 C01 [X(H18O9)] -2.3750806 0.664674 1.4094005 -0.000060407 0.000077019 0.000035381 0.000020947 -0.000071161 0.000046959 0.000067320 -0.000049320 -0.000098235 0.000003340 -0.000044995 0.000037152 0.000041684 0.000058217 0.000044640 -0.000012085 0.000067492 0.000005521 -0.000045015 -0.000005543 -0.000090339 -0.000002501 0.000011441 -0.000004374 0.000017638 0.000034459 -0.000063992 -0.000028467 -0.000023545 0.000004169 0.000054154 -0.000042557 0.000097626 0.000021208 0.000009760 0.000045264 -0.000016542 -0.000058864 0.000030139 -0.000004126 0.000014510 -0.000034632 -0.000129414 -0.000018227 -0.000151722 0.000099500 0.000037468 0.000069161 0.000129217 0.000037175 0.000084435 -0.000095732 -0.000127266 0.000000131 -0.000037890 0.000108760 -0.000045282 0.000024312 -0.000000524 -0.000031685 0.000116735 -0.000041288 -0.000031622 -0.000052825 -0.000022042 0.000024267 -0.000026732 0.000005067 -0.000031409 0.000009987 0.000034571 0.000009903 -0.000100662 -0.000042755 0.000120305 0.000010639 0.000074185 -0.000030938 -0.000004286 -0.000022034 -0.000040822 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1156,-2.0697,-.4761;.9183,-1.2627,-1.0045;.5407,-2.0002,.3092;-2.3356,.8586,-.0362;2.6127,-1.4933,.3354;-2.338,.0801,-2.9789;1.4571,.5035,2.2273;2.1925,.0229,1.7917;-2.3464,-.8765,.1231;-1.9732,-1.1562,-.7232;1.1316,1.1308,1.5486;-1.6606,-1.1114,.787;3.3377,-1.0518,.8354;3.7097,-1.7411,1.3993;-2.2037,1.8016,-.3018;-2.9548,2.294,.0511;-1.8015,.8816,-2.9329;-2.0564,1.3023,-2.0869;.7565,.2687,-1.8951;.7772,.9446,-1.1886;-.1176,.4003,-2.3164;-.3541,-1.5009,1.8959;-.4646,-2.0311,2.694;.268,-.7662,2.1242;.4719,2.141,.2013;-.5061,2.1507,.0957;.7627,3.0555,.0977; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF127 water EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1156,-2.0697,-.4761;.9183,-1.2627,-1.0045;.5407,-2.0002,.3092;-2.3356,.8586,-.0362;2.6127,-1.4932,.3354;-2.338,.0801,-2.9789;1.4571,.5035,2.2273;2.1925,.0229,1.7917;-2.3464,-.8765,.1231;-1.9732,-1.1562,-.7232;1.1316,1.1308,1.5486;-1.6606,-1.1114,.787;3.3377,-1.0518,.8354;3.7097,-1.7411,1.3993;-2.2037,1.8016,-.3018;-2.9548,2.294,.0511;-1.8015,.8816,-2.9329;-2.0564,1.3023,-2.0869;.7565,.2687,-1.8951;.7772,.9446,-1.1886;-.1176,.4003,-2.3164;-.354,-1.5009,1.8959;-.4646,-2.0311,2.694;.268,-.7662,2.1242;.4719,2.141,.2013;-.5061,2.1507,.0957;.7627,3.0555,.0977; Optimization 9Agua-solo CONF127 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/CONF127/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 2 3 4 4 5 6 7 7 7 8 9 9 11 12 13 15 15 15 17 17 19 19 20 22 22 25 25 2 3 5 19 22 9 15 13 17 8 11 24 13 10 12 25 22 14 16 18 26 18 21 20 21 25 23 24 26 27 0.9845 0.9758 1.7978 1.7789 1.8887 1.7425 0.9885 0.9852 0.9655 0.9805 0.9798 1.7426 1.8388 0.9663 0.983 1.8086 1.7574 0.9651 0.965 1.8594 1.7781 0.9787 1.8567 0.978 0.9792 1.8592 0.9646 0.9894 0.9837 0.9652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 11 4 4 10 5 5 8 4 4 4 16 16 18 6 6 18 15 2 2 20 3 3 3 12 12 23 11 11 11 20 20 26 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 18 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 3 5 5 11 24 24 10 12 12 8 14 14 16 18 26 18 26 26 18 21 21 17 20 21 21 12 23 24 23 24 24 20 26 27 26 27 27 104.8088 98.4148 95.9983 104.7859 97.3782 101.4669 101.8677 107.1774 104.6508 93.8692 105.0839 110.7058 106.5411 90.7095 104.7526 123.349 124.1376 101.05 104.6764 107.7333 93.471 165.0139 103.3827 114.3482 103.6971 83.1517 127.1671 95.2984 123.9668 116.6418 106.8168 97.9034 116.6259 119.9536 95.1226 118.681 106.187 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 1 9 1 7 7 9 19 17 7 15 1 1 9 1 7 7 9 19 17 7 15 2 3 4 5 8 11 12 20 21 24 26 2 3 4 5 8 11 12 20 21 24 26 19 22 15 13 13 25 22 25 19 22 25 19 22 15 13 13 25 22 25 19 22 25 7 6 5 7 3 1 2 3 9 1 1 7 6 5 7 3 1 2 3 9 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.1641 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.5547 172.5651 170.5972 169.938 174.3965 176.348 176.0271 178.1375 170.0011 167.0143 174.1081 193.2631 168.8438 182.5836 179.5093 178.2676 178.9761 190.7046 189.2062 182.768 175.2527 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2 2 3 3 3 3 5 5 2 2 2 5 5 5 11 11 24 24 8 8 8 11 11 11 8 8 8 24 24 24 10 10 10 12 12 12 4 4 4 10 10 10 4 16 26 4 4 4 16 16 16 18 18 18 6 21 6 6 18 18 2 2 2 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 13 13 13 13 19 19 19 19 22 22 22 22 22 22 13 13 13 13 22 22 22 22 22 22 25 25 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 18 18 18 25 25 25 25 25 25 25 25 25 18 18 19 19 19 19 25 25 25 25 25 25 8 14 8 14 20 21 20 21 12 23 24 12 23 24 5 14 5 14 3 12 23 3 12 23 20 26 27 20 26 27 16 18 26 16 18 26 3 23 24 3 23 24 17 17 17 11 20 27 11 20 27 11 20 27 15 15 2 20 2 20 11 26 27 11 26 27 71.176 -177.6806 -34.2081 76.9353 43.8969 -68.4992 -53.5085 -165.9046 48.2611 178.664 -68.4213 146.7082 -82.8889 30.0259 -71.3605 -177.7444 30.7805 -75.6034 -30.7205 -112.7403 99.5067 75.1777 -6.8421 -154.5951 34.7003 133.4438 -94.7851 -64.9593 33.7842 165.5554 142.2249 18.4604 -81.5294 -109.7735 126.462 26.4722 -103.5463 126.0576 -11.5118 3.0666 -127.3295 95.1011 -53.1372 -163.5634 52.0453 -30.0566 67.1562 -172.9569 92.4782 -170.309 -50.4222 -122.3363 -25.1235 94.7634 85.365 -23.9842 -18.7153 -128.0337 87.1631 -22.1554 18.5551 -98.6476 151.3343 135.6767 18.4739 -91.5442 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00047 0.00063 0.00080 0.00092 0.00132 0.00152 0.00175 0.00230 0.00263 0.00333 0.00345 0.00382 0.00397 0.00411 0.00523 0.00545 0.00584 0.00658 0.00693 0.00760 0.00780 0.00803 0.00855 0.00877 0.00938 0.00989 0.01012 0.01040 0.01085 0.01157 0.01220 0.01241 0.01322 0.01375 0.01395 0.01446 0.01479 0.01536 0.01541 0.01645 0.01675 0.01749 0.01787 0.01840 0.01929 0.02044 0.02125 0.04217 0.04321 0.04587 0.04740 0.05158 0.05430 0.05565 0.06028 0.06174 0.38103 0.39307 0.41350 0.42642 0.42791 0.43818 0.43993 0.44984 0.46169 0.46532 0.46618 0.47415 0.52242 0.52511 0.52670 0.52672 0.52748 0.52871 Angle between quadratic step and forces= 70.45 degrees. 1 2 3 0.01029409 0.00009044 0.00000001 0.00008917 0.00004458 0.00004458 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 1.86050 1.84392 3.39726 3.36156 3.56921 3.29284 1.86795 1.86168 1.82455 1.85291 1.85165 3.29313 3.47477 1.82600 1.85753 3.41771 3.32099 1.82375 1.82362 3.51382 3.36015 1.84940 3.50874 1.84817 1.85047 3.51330 1.82281 1.86962 1.85892 1.82388 1.82926 1.71766 1.67549 1.82886 1.69957 1.77093 1.77793 1.87060 1.82650 1.63833 1.83406 1.93218 1.85949 1.58318 1.82828 2.15285 2.16661 1.76365 1.82695 1.88030 1.63138 2.88004 1.80437 1.99575 1.80986 1.45127 2.21948 1.66327 2.16363 2.03578 1.86430 1.70874 2.03551 2.09358 1.66020 2.07137 1.85331 3.07464 3.15127 3.01183 2.97748 2.96598 3.04379 3.07785 3.07225 3.10909 2.96708 2.91495 3.03876 3.37308 2.94688 3.18668 3.13303 3.11136 3.12372 3.32842 3.30227 3.18990 3.05874 1.24226 -3.10111 -0.59704 1.34277 0.76615 -1.19554 -0.93390 -2.89558 0.84231 3.11827 -1.19418 2.56054 -1.44668 0.52405 -1.24548 -3.10223 0.53722 -1.31953 -0.53617 -1.96769 1.73672 1.31210 -0.11942 -2.69819 0.60563 2.32903 -1.65431 -1.13375 0.58965 2.88949 2.48229 0.32219 -1.42296 -1.91591 2.20718 0.46203 -1.80722 2.20012 -0.20092 0.05352 -2.22232 1.65983 -0.92742 -2.85472 0.90836 -0.52459 1.17210 -3.01867 1.61405 -2.97245 -0.88003 -2.13517 -0.43849 1.65393 1.48990 -0.41860 -0.32664 -2.23461 1.52128 -0.38668 0.32385 -1.72173 2.64128 2.36800 0.32243 -1.59775 -0.00006 -0.00006 0.00002 0.00004 0.00006 -0.00003 0.00001 -0.00006 -0.00004 0.00000 -0.00008 -0.00002 -0.00000 -0.00002 0.00002 0.00003 -0.00003 -0.00003 -0.00003 -0.00004 0.00000 -0.00006 0.00001 -0.00002 -0.00008 0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00000 0.00002 0.00001 0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00000 0.00001 0.00008 -0.00005 -0.00004 -0.00004 0.00004 0.00010 -0.00001 -0.00001 -0.00002 0.00000 0.00003 -0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00003 0.00001 0.00003 -0.00004 -0.00002 0.00001 -0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00006 -0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00006 -0.00001 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00004 -0.00000 0.00001 0.00003 -0.00005 -0.00000 0.00004 -0.00004 0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00005 0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00002 0.00002 0.00003 -0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00045 0.00105 0.00184 0.00655 -0.00359 0.00029 -0.00024 -0.00012 -0.00005 -0.00045 -0.00193 -0.00051 -0.00009 0.00040 0.00150 -0.00409 -0.00008 -0.00008 -0.00782 -0.00138 -0.00004 -0.00575 0.00006 0.00004 0.00133 -0.00005 0.00018 0.00027 -0.00002 0.00082 -0.00517 0.00332 0.00093 0.00397 -0.00155 0.00498 0.00091 0.00019 -0.00208 0.00012 0.00549 0.00056 0.00822 -0.00271 0.02148 -0.01996 -0.00226 0.00047 0.01192 0.00947 0.00144 -0.00253 -0.00724 -0.00041 0.00241 0.00507 -0.00228 -0.00623 0.00315 0.00009 -0.00550 0.01215 0.00774 -0.00021 -0.01726 -0.00020 0.00121 0.00084 -0.00020 -0.00017 0.00066 -0.00138 0.00097 0.00129 -0.00322 0.00029 0.00411 -0.00354 0.00183 0.00074 0.00197 0.00234 -0.00382 0.00397 0.00161 0.00232 0.00047 0.00484 0.00175 0.00695 0.00100 0.00620 -0.01187 -0.00761 -0.01376 -0.00950 0.00677 0.00391 0.00341 0.00188 -0.00098 -0.00147 -0.00188 -0.00188 -0.00233 -0.00233 0.00298 0.00152 0.00777 0.00453 0.00307 0.00932 -0.01187 -0.01291 0.01045 -0.01540 -0.01645 0.00692 0.01126 -0.01632 -0.01567 0.01354 -0.01405 -0.01339 0.00817 0.00275 0.00617 0.01470 0.00928 0.01269 -0.05426 -0.06631 -0.05548 0.01679 0.01251 -0.00535 -0.00073 -0.00501 -0.02287 0.00861 0.00433 -0.01353 0.06775 0.05238 -0.01864 -0.01182 -0.01344 -0.00662 0.01882 0.00703 0.01226 0.00996 -0.00183 0.00340 -0.00013 -0.00045 0.00105 0.00185 0.00656 -0.00361 0.00028 -0.00024 -0.00012 -0.00004 -0.00045 -0.00192 -0.00050 -0.00009 0.00039 0.00149 -0.00410 -0.00008 -0.00008 -0.00784 -0.00139 -0.00005 -0.00572 0.00005 0.00007 0.00132 -0.00005 0.00019 0.00027 -0.00002 0.00082 -0.00517 0.00332 0.00093 0.00396 -0.00157 0.00496 0.00088 0.00021 -0.00208 0.00012 0.00549 0.00029 0.00818 -0.00276 0.02152 -0.01992 -0.00230 0.00039 0.01189 0.00936 0.00128 -0.00258 -0.00724 -0.00042 0.00239 0.00509 -0.00227 -0.00622 0.00316 0.00008 -0.00553 0.01211 0.00762 -0.00019 -0.01725 -0.00036 0.00117 0.00081 -0.00018 -0.00018 0.00068 -0.00142 0.00100 0.00128 -0.00325 0.00027 0.00411 -0.00351 0.00184 0.00076 0.00197 0.00231 -0.00384 0.00395 0.00160 0.00234 0.00046 0.00479 0.00174 0.00694 0.00100 0.00621 -0.01187 -0.00761 -0.01374 -0.00948 0.00677 0.00391 0.00342 0.00188 -0.00098 -0.00147 -0.00187 -0.00187 -0.00234 -0.00234 0.00298 0.00155 0.00778 0.00452 0.00309 0.00932 -0.01187 -0.01297 0.01056 -0.01537 -0.01648 0.00706 0.01131 -0.01637 -0.01566 0.01361 -0.01407 -0.01336 0.00818 0.00277 0.00619 0.01469 0.00928 0.01270 -0.05416 -0.06634 -0.05546 0.01677 0.01249 -0.00537 -0.00065 -0.00493 -0.02278 0.00866 0.00438 -0.01347 0.06777 0.05244 -0.01868 -0.01184 -0.01344 -0.00660 0.01878 0.00703 0.01231 0.00992 -0.00182 0.00346 1.86037 1.84347 3.39831 3.36341 3.57577 3.28923 1.86823 1.86145 1.82442 1.85286 1.85119 3.29120 3.47427 1.82591 1.85793 3.41921 3.31690 1.82366 1.82354 3.50599 3.35876 1.84936 3.50301 1.84822 1.85054 3.51462 1.82276 1.86982 1.85919 1.82386 1.83007 1.71249 1.67881 1.82979 1.70353 1.76936 1.78289 1.87148 1.82671 1.63625 1.83418 1.93767 1.85978 1.59136 1.82552 2.17437 2.14669 1.76135 1.82734 1.89219 1.64073 2.88132 1.80178 1.98851 1.80944 1.45366 2.22457 1.66100 2.15741 2.03894 1.86439 1.70321 2.04761 2.10120 1.66001 2.05413 1.85296 3.07581 3.15209 3.01165 2.97731 2.96666 3.04237 3.07885 3.07354 3.10584 2.96735 2.91906 3.03525 3.37492 2.94764 3.18866 3.13534 3.10751 3.12767 3.33002 3.30461 3.19036 3.06353 1.24399 -3.09417 -0.59604 1.34898 0.75427 -1.20315 -0.94764 -2.90506 0.84908 3.12218 -1.19076 2.56243 -1.44766 0.52258 -1.24734 -3.10410 0.53489 -1.32187 -0.53320 -1.96614 1.74450 1.31662 -0.11633 -2.68887 0.59377 2.31606 -1.64375 -1.14912 0.57317 2.89654 2.49361 0.30583 -1.43861 -1.90230 2.19311 0.44866 -1.79904 2.20289 -0.19473 0.06822 -2.21303 1.67253 -0.98158 -2.92106 0.85290 -0.50782 1.18458 -3.02403 1.61340 -2.97738 -0.90281 -2.12651 -0.43411 1.64046 1.55767 -0.36617 -0.34532 -2.24645 1.50784 -0.39329 0.34263 -1.71469 2.65359 2.37793 0.32061 -1.59429 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000027 0.044223 0.010316 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.219397e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 601.2772627898 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) -0.0256792555 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.984532 0.000000 0.975759 1.553219 0.000000 4.547453 4.003236 4.070083 0.000000 1.797755 2.172384 2.133224 5.491341 0.000000 4.776288 4.037952 4.840102 3.043896 6.161897 0.000000 3.747783 3.722124 3.284373 4.431090 2.983503 6.456498 0.000000 3.268252 3.330946 3.003181 4.954148 2.143849 6.579302 0.980515 0.000000 3.710589 3.475567 3.103696 1.742498 5.001801 3.246217 4.560585 4.918842 0.000000 3.230570 2.907197 2.845746 2.159287 4.718546 2.598033 4.819431 5.006809 0.966279 0.000000 3.787134 3.506080 3.418812 3.821989 3.248183 5.800016 0.979850 1.553030 4.261251 4.475624 0.000000 3.197078 3.143817 2.421611 2.239244 4.314010 4.007566 3.795050 4.140343 0.982965 1.542850 3.661139 0.000000 2.773751 3.046818 2.999903 6.049471 0.985161 6.931353 2.809409 1.838769 5.731272 5.535896 3.184188 4.998909 0.000000 3.217818 3.714675 3.361214 6.735328 1.548152 7.685031 3.285923 2.359518 6.249201 6.094473 3.862109 5.441643 0.965086 0.000000 5.102413 4.430661 4.728501 0.988477 5.870188 3.185626 4.634972 5.183909 2.715369 2.996467 3.872769 3.156844 6.335785 7.100133 0.000000 5.990693 5.363423 5.543121 1.565728 6.739539 3.802977 5.235214 5.889216 3.229237 3.669726 4.504997 3.716646 7.169798 7.906668 0.965019 0.000000 4.822376 3.964123 4.929738 2.945616 5.983863 0.965508 6.114693 6.245930 3.567555 3.010791 5.361848 4.222514 6.659569 7.484629 2.816206 3.497078 0.000000 4.901680 4.074295 4.836646 2.116625 5.956724 1.539087 5.620934 5.893496 3.117046 2.812637 4.838329 3.773859 6.570983 7.393447 1.859435 2.522231 0.978663 0.000000 2.758644 1.778862 3.170699 3.655785 3.394765 3.284271 4.188024 3.964162 3.874684 3.294731 3.569661 3.865324 3.982643 4.859302 3.694764 4.654451 2.827811 3.002954 0.000000 3.115783 2.219505 3.312333 3.320417 3.410942 3.695589 3.510671 3.425573 3.846386 3.492158 2.766247 3.751437 3.825998 4.744387 3.225936 4.157640 3.113972 2.994037 0.978011 0.000000 3.317809 2.357870 3.617938 3.213850 4.251044 2.339180 4.809877 4.728107 3.542507 2.899027 4.126962 3.781147 4.897045 5.747981 3.220870 4.152251 1.856743 2.150652 0.979228 1.539135 0.000000 2.847760 3.176177 1.888742 3.636905 3.352095 5.495374 2.721724 2.969476 2.738984 3.098389 3.042003 1.757395 3.867216 4.100993 4.376918 4.956726 5.575730 5.159326 4.328520 4.095656 4.627469 0.000000 3.542418 4.022769 2.588263 4.393813 3.914386 6.336337 3.214848 3.477592 3.388772 3.836511 3.722622 2.431684 4.344135 4.380128 5.166135 5.647427 6.475640 6.041776 5.276395 5.047001 5.580008 0.964590 0.000000 3.029713 3.233955 2.211627 3.753141 3.037444 5.792129 1.742649 2.106441 3.294150 3.644515 2.162371 2.372040 3.341551 3.649831 4.311373 4.904006 5.707220 5.235896 4.179007 3.763077 4.607371 0.989361 1.568906 0.000000 4.313163 3.638548 4.143236 3.095642 4.220078 4.717689 2.785102 3.158535 4.129739 4.207709 1.808577 3.933022 4.336989 5.195112 2.743539 3.433397 4.071643 3.511606 2.825198 1.859160 3.117134 4.100910 4.949504 3.491559 0.000000 4.557196 3.858838 4.286168 2.243642 4.802313 4.134727 3.333352 3.832269 3.542822 3.709194 2.415214 3.528701 5.057463 5.883675 1.778117 2.453333 3.530048 2.808309 3.016490 2.179616 3.005451 4.074053 4.923474 3.636224 0.983698 0.000000 5.169229 4.459372 5.064991 3.800488 4.916283 5.285125 3.395595 3.756395 5.012803 5.088926 2.438358 4.869318 4.903555 5.778025 3.245211 3.794992 4.526144 3.974053 3.426007 2.471916 3.694959 5.024077 5.841310 4.353926 0.965157 1.558377 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:-1.3949,-.4525,-1.8989;-.6603,-.9317,-1.4516;-1.3386,.4613,-1.5614;2.1306,1.2469,.4168;-2.7392,-.9679,-.8222;3.3667,-.6725,-1.5965;-2.0782,.5883,1.6361;-2.5965,-.0609,1.1152;1.3916,1.8438,-1.044;1.4405,1.0707,-1.6217;-1.2363,.1303,1.8398;.4327,1.9559,-.8594;-3.3838,-1.1842,-.1093;-4.2252,-.822,-.4131;2.5292,.7131,1.147;3.1072,1.309,1.6391;3.2402,-1.1974,-.796;3.1552,-.5379,-.078;.5131,-1.8939,-.5234;.3882,-1.5795,.3943;1.4499,-1.683,-.7153;-1.2909,2.0408,-.5268;-1.8251,2.8344,-.65;-1.6031,1.6123,.3085;.3555,-.7058,2.035;1.1605,-.167,1.8637;.5376,-1.2149,2.8346; 0.9462702 0.5278816 0.5158317 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= 2.23D-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 -688.325466976929 -688.325466977 1 6.859548856775e+02 -2.829571376862e+03 8.540295514627e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.93D+01 1.10D+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= 1.47D+00 1.36D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.46D-02 1.67D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.07D-05 6.49D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 6.13D-08 2.12D-05. 50 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 6.65D-11 7.35D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 4.16D-14 3.27D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.19D-09 XBig12= 5.30D-17 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 459 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.512 -0.138 95.356 -0.898 -0.668 98.913 94.666 -0.502 88.975 -0.412 -0.637 92.082 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4428.800S Sat Oct 1 11:03:00 2022 -19.13089 -19.13064 -19.12826 -19.12594 -19.12516 -19.12148 -19.11332 -19.11321 -19.11177 -1.03011 -1.02165 -1.01861 -1.01438 -1.01013 -1.00543 -1.00208 -0.99387 -0.98938 -0.54919 -0.54091 -0.53729 -0.53317 -0.53013 -0.52769 -0.52435 -0.52157 -0.51835 -0.43781 -0.43398 -0.41445 -0.40822 -0.40360 -0.39147 -0.38789 -0.38575 -0.36949 -0.33167 -0.32943 -0.32703 -0.32634 -0.32240 -0.32231 -0.31605 -0.31439 -0.31378 0.00190 0.03408 0.04574 0.05467 0.07055 0.08154 0.08792 0.10119 0.11193 0.11884 0.12422 0.13235 0.13745 0.14056 0.14427 0.15416 0.16536 0.17152 0.17279 0.17651 0.18306 0.19305 0.19403 0.20552 0.20793 0.21717 0.22063 0.22305 0.23031 0.23709 0.24148 0.25389 0.25462 0.26318 0.26649 0.27054 0.27676 0.27875 0.28089 0.28908 0.29450 0.29748 0.30173 0.31676 0.33408 0.35115 0.36891 0.38428 0.41801 0.42173 0.44325 0.46077 0.47300 0.50554 0.51932 0.52626 0.53323 0.54079 0.55438 0.55781 0.56871 0.57790 0.58542 0.60146 0.60522 0.61046 0.62486 0.63594 0.64832 0.66727 0.67841 0.68595 0.91626 0.94391 0.95506 0.96374 0.97684 0.98162 0.99026 1.00413 1.01140 1.02353 1.02721 1.04138 1.04730 1.05332 1.05736 1.06464 1.07123 1.07621 1.08635 1.09016 1.09147 1.10180 1.10936 1.11768 1.12092 1.14360 1.14566 1.22880 1.23695 1.24613 1.26624 1.27566 1.27605 1.28981 1.29864 1.32004 1.32603 1.34091 1.34898 1.36596 1.37873 1.39228 1.40714 1.41308 1.42289 1.43579 1.45862 1.46675 1.46919 1.48760 1.49728 1.52769 1.54597 1.56433 1.57868 1.59850 1.61997 1.62603 1.63743 1.64898 1.65725 1.67968 1.70020 1.71639 1.72290 1.74723 1.76394 1.77581 1.78277 1.80884 1.82265 1.85530 2.02589 2.03000 2.03298 2.04046 2.05960 2.07510 2.20063 2.24315 2.26221 2.29915 2.30824 2.31731 2.32659 2.36997 2.38503 2.41003 2.42303 2.45570 2.52352 2.54574 2.56028 2.58963 2.59870 2.61742 2.67887 2.69971 2.70801 2.71460 2.72595 2.73961 2.75305 2.78613 2.79100 2.80613 2.83681 2.86179 3.06396 3.07622 3.07972 3.09371 3.10319 3.10647 3.11007 3.11862 3.13097 3.13413 3.14151 3.14278 3.15899 3.16198 3.16717 3.18720 3.19263 3.21204 3.28824 3.30901 3.31209 3.32028 3.33092 3.33924 3.35067 3.35843 3.37633 3.66796 3.69487 3.70827 3.72083 3.72224 3.73323 3.75182 3.76274 3.76561 3.89471 3.91067 3.91310 3.91806 3.93119 3.94053 3.94274 3.94584 3.96149 4.99100 5.00325 5.01665 5.02107 5.02966 5.03627 5.05381 5.05824 5.07891 5.34128 5.35772 5.40432 5.40762 5.43432 5.44545 5.47399 5.47482 5.51711 5.64563 5.65586 5.66067 5.67118 5.67865 5.68691 5.71698 5.75209 5.76854 49.87156 49.88470 49.89704 49.90197 49.91359 49.92873 49.93688 49.95042 49.97415 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 -0.779198 0.419769 0.367013 0.402482 0.398101 0.309241 -0.762105 0.389534 -0.691931 0.303382 0.392048 0.413501 -0.736517 0.317908 -0.752740 0.347595 -0.695078 0.381392 -0.795137 0.366689 0.408955 -0.765876 0.354174 0.397023 -0.747340 0.412375 0.344741 -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 0.007585 0.019477 0.024952 -0.020508 -0.002663 -0.004445 -0.019493 -0.014680 0.009776 -0.00000 1.33291440e+00 2.34128454e+00 9.00519485e-01 1.02511782e+02 -1.38260705e-01 9.53564072e+01 -8.98145652e-01 -6.68223546e-01 9.89132998e+01 -6.8626 -0.0009 -0.0006 0.0001 3.9317 9.5132 29.1964 44.0952 48.0789 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 28.0104 44.0007 47.9996 52.4711 57.1097 59.1213 68.0123 83.8714 85.9092 154.5581 170.0556 175.6918 184.0404 189.2978 200.1924 202.0844 212.6031 215.7706 219.1763 243.4160 249.6428 254.7052 259.2869 265.6207 275.1985 284.3374 309.0989 371.3439 407.2061 423.0753 429.9665 460.4347 519.7551 534.1461 546.6963 561.0056 576.6421 619.6100 660.9198 670.6150 699.3968 711.3668 733.1180 740.2508 798.3481 819.6946 874.6192 898.1986 1595.6877 1604.5110 1611.3940 1622.7791 1623.3736 1630.5573 1635.5090 1645.6911 1662.5392 3278.3980 3310.6227 3355.5692 3411.7845 3419.6425 3446.3775 3488.0204 3505.3090 3513.7107 3545.2335 3559.7811 3597.7380 3813.0486 3825.1666 3828.9771 3829.8680 3832.7240 3837.0889 5.7591 6.0909 5.5544 5.6463 6.1801 5.7795 6.7037 6.5674 7.1721 1.8188 6.1144 3.5898 3.7388 4.7827 6.2552 4.1514 3.8704 2.4611 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143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1156,-2.0697,-.4761;.9183,-1.2627,-1.0045;.5407,-2.0002,.3092;-2.3356,.8586,-.0362;2.6127,-1.4933,.3354;-2.338,.0801,-2.9789;1.4571,.5035,2.2273;2.1925,.0229,1.7917;-2.3464,-.8765,.1231;-1.9732,-1.1562,-.7232;1.1316,1.1308,1.5486;-1.6606,-1.1114,.787;3.3377,-1.0518,.8354;3.7097,-1.7411,1.3993;-2.2037,1.8016,-.3018;-2.9548,2.294,.0511;-1.8015,.8816,-2.9329;-2.0564,1.3023,-2.0869;.7565,.2687,-1.8951;.7772,.9446,-1.1886;-.1176,.4003,-2.3164;-.3541,-1.5009,1.8959;-.4646,-2.0311,2.694;.268,-.7662,2.1242;.4719,2.141,.2013;-.5061,2.1507,.0957;.7627,3.0555,.0977; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1156,-2.0697,-.4761;.9183,-1.2627,-1.0045;.5407,-2.0002,.3092;-2.3356,.8586,-.0362;2.6127,-1.4932,.3354;-2.338,.0801,-2.9789;1.4571,.5035,2.2273;2.1925,.0229,1.7917;-2.3464,-.8765,.1231;-1.9732,-1.1562,-.7232;1.1316,1.1308,1.5486;-1.6606,-1.1114,.787;3.3377,-1.0518,.8354;3.7097,-1.7411,1.3993;-2.2037,1.8016,-.3018;-2.9548,2.294,.0511;-1.8015,.8816,-2.9329;-2.0564,1.3023,-2.0869;.7565,.2687,-1.8951;.7772,.9446,-1.1886;-.1176,.4003,-2.3164;-.354,-1.5009,1.8959;-.4646,-2.0311,2.694;.268,-.7662,2.1242;.4719,2.141,.2013;-.5061,2.1507,.0957;.7627,3.0555,.0977; 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 CONF127 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 45 601.2772627898 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) -0.0256792555 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.984532 0.000000 0.975759 1.553219 0.000000 4.547453 4.003236 4.070083 0.000000 1.797755 2.172384 2.133224 5.491341 0.000000 4.776288 4.037952 4.840102 3.043896 6.161897 0.000000 3.747783 3.722124 3.284373 4.431090 2.983503 6.456498 0.000000 3.268252 3.330946 3.003181 4.954148 2.143849 6.579302 0.980515 0.000000 3.710589 3.475567 3.103696 1.742498 5.001801 3.246217 4.560585 4.918842 0.000000 3.230570 2.907197 2.845746 2.159287 4.718546 2.598033 4.819431 5.006809 0.966279 0.000000 3.787134 3.506080 3.418812 3.821989 3.248183 5.800016 0.979850 1.553030 4.261251 4.475624 0.000000 3.197078 3.143817 2.421611 2.239244 4.314010 4.007566 3.795050 4.140343 0.982965 1.542850 3.661139 0.000000 2.773751 3.046818 2.999903 6.049471 0.985161 6.931353 2.809409 1.838769 5.731272 5.535896 3.184188 4.998909 0.000000 3.217818 3.714675 3.361214 6.735328 1.548152 7.685031 3.285923 2.359518 6.249201 6.094473 3.862109 5.441643 0.965086 0.000000 5.102413 4.430661 4.728501 0.988477 5.870188 3.185626 4.634972 5.183909 2.715369 2.996467 3.872769 3.156844 6.335785 7.100133 0.000000 5.990693 5.363423 5.543121 1.565728 6.739539 3.802977 5.235214 5.889216 3.229237 3.669726 4.504997 3.716646 7.169798 7.906668 0.965019 0.000000 4.822376 3.964123 4.929738 2.945616 5.983863 0.965508 6.114693 6.245930 3.567555 3.010791 5.361848 4.222514 6.659569 7.484629 2.816206 3.497078 0.000000 4.901680 4.074295 4.836646 2.116625 5.956724 1.539087 5.620934 5.893496 3.117046 2.812637 4.838329 3.773859 6.570983 7.393447 1.859435 2.522231 0.978663 0.000000 2.758644 1.778862 3.170699 3.655785 3.394765 3.284271 4.188024 3.964162 3.874684 3.294731 3.569661 3.865324 3.982643 4.859302 3.694764 4.654451 2.827811 3.002954 0.000000 3.115783 2.219505 3.312333 3.320417 3.410942 3.695589 3.510671 3.425573 3.846386 3.492158 2.766247 3.751437 3.825998 4.744387 3.225936 4.157640 3.113972 2.994037 0.978011 0.000000 3.317809 2.357870 3.617938 3.213850 4.251044 2.339180 4.809877 4.728107 3.542507 2.899027 4.126962 3.781147 4.897045 5.747981 3.220870 4.152251 1.856743 2.150652 0.979228 1.539135 0.000000 2.847760 3.176177 1.888742 3.636905 3.352095 5.495374 2.721724 2.969476 2.738984 3.098389 3.042003 1.757395 3.867216 4.100993 4.376918 4.956726 5.575730 5.159326 4.328520 4.095656 4.627469 0.000000 3.542418 4.022769 2.588263 4.393813 3.914386 6.336337 3.214848 3.477592 3.388772 3.836511 3.722622 2.431684 4.344135 4.380128 5.166135 5.647427 6.475640 6.041776 5.276395 5.047001 5.580008 0.964590 0.000000 3.029713 3.233955 2.211627 3.753141 3.037444 5.792129 1.742649 2.106441 3.294150 3.644515 2.162371 2.372040 3.341551 3.649831 4.311373 4.904006 5.707220 5.235896 4.179007 3.763077 4.607371 0.989361 1.568906 0.000000 4.313163 3.638548 4.143236 3.095642 4.220078 4.717689 2.785102 3.158535 4.129739 4.207709 1.808577 3.933022 4.336989 5.195112 2.743539 3.433397 4.071643 3.511606 2.825198 1.859160 3.117134 4.100910 4.949504 3.491559 0.000000 4.557196 3.858838 4.286168 2.243642 4.802313 4.134727 3.333352 3.832269 3.542822 3.709194 2.415214 3.528701 5.057463 5.883675 1.778117 2.453333 3.530048 2.808309 3.016490 2.179616 3.005451 4.074053 4.923474 3.636224 0.983698 0.000000 5.169229 4.459372 5.064991 3.800488 4.916283 5.285125 3.395595 3.756395 5.012803 5.088926 2.438358 4.869318 4.903555 5.778025 3.245211 3.794992 4.526144 3.974053 3.426007 2.471916 3.694959 5.024077 5.841310 4.353926 0.965157 1.558377 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:-1.3949,-.4525,-1.8989;-.6603,-.9317,-1.4516;-1.3386,.4613,-1.5614;2.1306,1.2469,.4168;-2.7392,-.9679,-.8222;3.3667,-.6725,-1.5965;-2.0782,.5883,1.6361;-2.5965,-.0609,1.1152;1.3916,1.8438,-1.044;1.4405,1.0707,-1.6217;-1.2363,.1303,1.8398;.4327,1.9559,-.8594;-3.3838,-1.1842,-.1093;-4.2252,-.822,-.4131;2.5292,.7131,1.147;3.1072,1.309,1.6391;3.2402,-1.1974,-.796;3.1552,-.5379,-.078;.5131,-1.8939,-.5234;.3882,-1.5795,.3943;1.4499,-1.683,-.7153;-1.2909,2.0408,-.5268;-1.8251,2.8344,-.65;-1.6031,1.6123,.3085;.3555,-.7058,2.035;1.1605,-.167,1.8637;.5376,-1.2149,2.8346; 0.9462702 0.5278816 0.5158317 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= 2.23D-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 -688.325466976932 -688.325466977 1 6.859548904946e+02 -2.829571378296e+03 8.540295480794e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT77.800S Sat Oct 1 11:03:11 2022 -19.13089 -19.13064 -19.12826 -19.12594 -19.12516 -19.12148 -19.11332 -19.11321 -19.11177 -1.03011 -1.02165 -1.01861 -1.01438 -1.01013 -1.00543 -1.00208 -0.99387 -0.98938 -0.54919 -0.54091 -0.53729 -0.53317 -0.53013 -0.52769 -0.52435 -0.52157 -0.51835 -0.43781 -0.43398 -0.41445 -0.40822 -0.40360 -0.39147 -0.38789 -0.38575 -0.36949 -0.33167 -0.32943 -0.32703 -0.32634 -0.32240 -0.32231 -0.31605 -0.31439 -0.31378 0.00190 0.03408 0.04574 0.05467 0.07055 0.08154 0.08792 0.10119 0.11193 0.11884 0.12422 0.13235 0.13745 0.14056 0.14427 0.15416 0.16536 0.17152 0.17279 0.17651 0.18306 0.19305 0.19403 0.20552 0.20793 0.21717 0.22063 0.22305 0.23031 0.23709 0.24148 0.25389 0.25462 0.26318 0.26649 0.27054 0.27676 0.27875 0.28089 0.28908 0.29450 0.29748 0.30173 0.31676 0.33408 0.35115 0.36891 0.38428 0.41801 0.42173 0.44325 0.46077 0.47300 0.50554 0.51932 0.52626 0.53323 0.54079 0.55438 0.55781 0.56871 0.57790 0.58542 0.60146 0.60522 0.61046 0.62486 0.63594 0.64832 0.66727 0.67841 0.68595 0.91626 0.94391 0.95506 0.96374 0.97684 0.98162 0.99026 1.00413 1.01140 1.02353 1.02721 1.04138 1.04730 1.05332 1.05736 1.06464 1.07123 1.07621 1.08635 1.09016 1.09147 1.10180 1.10936 1.11768 1.12092 1.14360 1.14566 1.22880 1.23695 1.24613 1.26624 1.27566 1.27605 1.28981 1.29864 1.32004 1.32603 1.34091 1.34898 1.36596 1.37873 1.39228 1.40714 1.41308 1.42289 1.43579 1.45862 1.46675 1.46919 1.48760 1.49728 1.52769 1.54597 1.56433 1.57868 1.59850 1.61997 1.62603 1.63743 1.64898 1.65725 1.67968 1.70020 1.71639 1.72290 1.74723 1.76394 1.77581 1.78277 1.80884 1.82265 1.85530 2.02589 2.03000 2.03298 2.04046 2.05960 2.07510 2.20063 2.24315 2.26221 2.29915 2.30824 2.31731 2.32659 2.36997 2.38503 2.41003 2.42303 2.45570 2.52352 2.54574 2.56028 2.58963 2.59870 2.61742 2.67887 2.69971 2.70801 2.71460 2.72595 2.73961 2.75305 2.78613 2.79100 2.80613 2.83681 2.86179 3.06396 3.07622 3.07972 3.09371 3.10319 3.10647 3.11007 3.11862 3.13097 3.13413 3.14151 3.14278 3.15899 3.16198 3.16717 3.18720 3.19263 3.21204 3.28824 3.30901 3.31209 3.32028 3.33092 3.33924 3.35067 3.35843 3.37633 3.66796 3.69487 3.70827 3.72083 3.72224 3.73323 3.75182 3.76274 3.76561 3.89471 3.91067 3.91310 3.91806 3.93119 3.94053 3.94274 3.94584 3.96149 4.99100 5.00325 5.01665 5.02107 5.02966 5.03627 5.05381 5.05824 5.07891 5.34128 5.35772 5.40432 5.40762 5.43432 5.44545 5.47399 5.47482 5.51711 5.64563 5.65586 5.66067 5.67118 5.67865 5.68691 5.71698 5.75209 5.76854 49.87156 49.88470 49.89704 49.90197 49.91359 49.92873 49.93688 49.95042 49.97415 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 -0.779198 0.419769 0.367013 0.402482 0.398101 0.309241 -0.762105 0.389534 -0.691931 0.303382 0.392048 0.413501 -0.736516 0.317908 -0.752740 0.347595 -0.695078 0.381392 -0.795137 0.366689 0.408955 -0.765876 0.354174 0.397023 -0.747340 0.412375 0.344741 -0.00000 3.3879 5.9510 2.2889 7.2202 -53.5544 -71.1366 -59.3947 -1.3963 9.1005 -6.7355 7.8075 -9.7747 1.9672 -1.3963 9.1005 -6.7355 -26.6262 48.4852 33.3085 -17.4337 55.4552 -14.5445 52.2865 -9.8312 18.4481 16.9751 -1411.1784 -713.5122 -609.4207 87.3660 121.3540 -69.7142 -21.2136 15.8744 -56.9992 -443.6233 -354.4764 -212.9485 7.8693 62.8147 3.1434 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF127 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.325467 RMSD=1.027e-09 Dipole=-2.3750806,0.664674,1.4094004 Quadrupole=-1.037541,8.6513618,-7.6138208,-3.9705263,4.0911903,-4.0996164 PG=C01 [X(H18O9)] 0 1.1156170384 -2.0696572268 -0.4761375043 0 0.91833932 -1.2627084935 -1.0045489476 0 0.5407162774 -2.0002200464 0.3092112381 0 -2.3356225335 0.8586114484 -0.036235108 0 2.6126577241 -1.493250239 0.3353714922 0 -2.3380025488 0.0801370542 -2.9788999619 0 1.4571352981 0.5034511194 2.2272598218 0 2.1924944216 0.0228913339 1.7916913533 0 -2.3464397413 -0.8765492432 0.1231328056 0 -1.9732475449 -1.1561632727 -0.7231760436 0 1.1316472316 1.1307692598 1.548558819 0 -1.6606182912 -1.1113788702 0.787003597 0 3.3377018168 -1.051829977 0.8353730452 0 3.7096800201 -1.7410510286 1.3992850799 0 -2.203701762 1.8015635585 -0.3017989851 0 -2.9548375754 2.2940392312 0.0510809384 0 -1.8015286003 0.8815660284 -2.9329350288 0 -2.0563679836 1.3023493234 -2.0868975407 0 0.7565411042 0.2686786502 -1.895069199 0 0.777236849 0.9446494045 -1.1885701847 0 -0.1175700666 0.4002917171 -2.3163701849 0 -0.3540502072 -1.5009344396 1.8958599485 0 -0.464644295 -2.0311360455 2.6940380885 0 0.2679535531 -0.7662125553 2.1241821471 0 0.4718558001 2.1410392301 0.2013471607 0 -0.5061035257 2.1506601396 0.0956808713 0 0.7626872117 3.0554827688 0.0977193546 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1156,-2.0697,-.4761;.9183,-1.2627,-1.0045;.5407,-2.0002,.3092;-2.3356,.8586,-.0362;2.6127,-1.4932,.3354;-2.338,.0801,-2.9789;1.4571,.5035,2.2273;2.1925,.0229,1.7917;-2.3464,-.8765,.1231;-1.9732,-1.1562,-.7232;1.1316,1.1308,1.5486;-1.6606,-1.1114,.787;3.3377,-1.0518,.8354;3.7097,-1.7411,1.3993;-2.2037,1.8016,-.3018;-2.9548,2.294,.0511;-1.8015,.8816,-2.9329;-2.0564,1.3023,-2.0869;.7565,.2687,-1.8951;.7772,.9446,-1.1886;-.1176,.4003,-2.3164;-.354,-1.5009,1.8959;-.4646,-2.0311,2.694;.268,-.7662,2.1242;.4719,2.141,.2013;-.5061,2.1507,.0957;.7627,3.0555,.0977; 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 CONF127 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 45 601.2772627898 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) -0.0256792555 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.984532 0.000000 0.975759 1.553219 0.000000 4.547453 4.003236 4.070083 0.000000 1.797755 2.172384 2.133224 5.491341 0.000000 4.776288 4.037952 4.840102 3.043896 6.161897 0.000000 3.747783 3.722124 3.284373 4.431090 2.983503 6.456498 0.000000 3.268252 3.330946 3.003181 4.954148 2.143849 6.579302 0.980515 0.000000 3.710589 3.475567 3.103696 1.742498 5.001801 3.246217 4.560585 4.918842 0.000000 3.230570 2.907197 2.845746 2.159287 4.718546 2.598033 4.819431 5.006809 0.966279 0.000000 3.787134 3.506080 3.418812 3.821989 3.248183 5.800016 0.979850 1.553030 4.261251 4.475624 0.000000 3.197078 3.143817 2.421611 2.239244 4.314010 4.007566 3.795050 4.140343 0.982965 1.542850 3.661139 0.000000 2.773751 3.046818 2.999903 6.049471 0.985161 6.931353 2.809409 1.838769 5.731272 5.535896 3.184188 4.998909 0.000000 3.217818 3.714675 3.361214 6.735328 1.548152 7.685031 3.285923 2.359518 6.249201 6.094473 3.862109 5.441643 0.965086 0.000000 5.102413 4.430661 4.728501 0.988477 5.870188 3.185626 4.634972 5.183909 2.715369 2.996467 3.872769 3.156844 6.335785 7.100133 0.000000 5.990693 5.363423 5.543121 1.565728 6.739539 3.802977 5.235214 5.889216 3.229237 3.669726 4.504997 3.716646 7.169798 7.906668 0.965019 0.000000 4.822376 3.964123 4.929738 2.945616 5.983863 0.965508 6.114693 6.245930 3.567555 3.010791 5.361848 4.222514 6.659569 7.484629 2.816206 3.497078 0.000000 4.901680 4.074295 4.836646 2.116625 5.956724 1.539087 5.620934 5.893496 3.117046 2.812637 4.838329 3.773859 6.570983 7.393447 1.859435 2.522231 0.978663 0.000000 2.758644 1.778862 3.170699 3.655785 3.394765 3.284271 4.188024 3.964162 3.874684 3.294731 3.569661 3.865324 3.982643 4.859302 3.694764 4.654451 2.827811 3.002954 0.000000 3.115783 2.219505 3.312333 3.320417 3.410942 3.695589 3.510671 3.425573 3.846386 3.492158 2.766247 3.751437 3.825998 4.744387 3.225936 4.157640 3.113972 2.994037 0.978011 0.000000 3.317809 2.357870 3.617938 3.213850 4.251044 2.339180 4.809877 4.728107 3.542507 2.899027 4.126962 3.781147 4.897045 5.747981 3.220870 4.152251 1.856743 2.150652 0.979228 1.539135 0.000000 2.847760 3.176177 1.888742 3.636905 3.352095 5.495374 2.721724 2.969476 2.738984 3.098389 3.042003 1.757395 3.867216 4.100993 4.376918 4.956726 5.575730 5.159326 4.328520 4.095656 4.627469 0.000000 3.542418 4.022769 2.588263 4.393813 3.914386 6.336337 3.214848 3.477592 3.388772 3.836511 3.722622 2.431684 4.344135 4.380128 5.166135 5.647427 6.475640 6.041776 5.276395 5.047001 5.580008 0.964590 0.000000 3.029713 3.233955 2.211627 3.753141 3.037444 5.792129 1.742649 2.106441 3.294150 3.644515 2.162371 2.372040 3.341551 3.649831 4.311373 4.904006 5.707220 5.235896 4.179007 3.763077 4.607371 0.989361 1.568906 0.000000 4.313163 3.638548 4.143236 3.095642 4.220078 4.717689 2.785102 3.158535 4.129739 4.207709 1.808577 3.933022 4.336989 5.195112 2.743539 3.433397 4.071643 3.511606 2.825198 1.859160 3.117134 4.100910 4.949504 3.491559 0.000000 4.557196 3.858838 4.286168 2.243642 4.802313 4.134727 3.333352 3.832269 3.542822 3.709194 2.415214 3.528701 5.057463 5.883675 1.778117 2.453333 3.530048 2.808309 3.016490 2.179616 3.005451 4.074053 4.923474 3.636224 0.983698 0.000000 5.169229 4.459372 5.064991 3.800488 4.916283 5.285125 3.395595 3.756395 5.012803 5.088926 2.438358 4.869318 4.903555 5.778025 3.245211 3.794992 4.526144 3.974053 3.426007 2.471916 3.694959 5.024077 5.841310 4.353926 0.965157 1.558377 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:-1.3949,-.4525,-1.8989;-.6603,-.9317,-1.4516;-1.3386,.4613,-1.5614;2.1306,1.2469,.4168;-2.7392,-.9679,-.8222;3.3667,-.6725,-1.5965;-2.0782,.5883,1.6361;-2.5965,-.0609,1.1152;1.3916,1.8438,-1.044;1.4405,1.0707,-1.6217;-1.2363,.1303,1.8398;.4327,1.9559,-.8594;-3.3838,-1.1842,-.1093;-4.2252,-.822,-.4131;2.5292,.7131,1.147;3.1072,1.309,1.6391;3.2402,-1.1974,-.796;3.1552,-.5379,-.078;.5131,-1.8939,-.5234;.3882,-1.5795,.3943;1.4499,-1.683,-.7153;-1.2909,2.0408,-.5268;-1.8251,2.8344,-.65;-1.6031,1.6123,.3085;.3555,-.7058,2.035;1.1605,-.167,1.8637;.5376,-1.2149,2.8346; 0.9462702 0.5278816 0.5158317 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= 2.23D-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 -688.325466976932 -688.325466977 1 6.859548904946e+02 -2.829571378296e+03 8.540295480794e+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 7.7221 160.56 0.0312 0.000 44 46 0.65988 45 46 0.20753 -688.041684761 2 Singlet-A 7.7595 159.78 0.0303 0.000 43 46 0.12605 44 46 -0.19913 45 46 0.64293 45 47 0.10528 3 Singlet-A 7.8410 158.12 0.0547 0.000 41 46 -0.11055 42 46 -0.18436 43 46 0.63432 43 47 0.11878 4 Singlet-A 7.8936 157.07 0.0854 0.000 39 46 -0.13959 41 46 0.42519 42 46 0.45577 42 47 -0.10388 43 46 0.20989 5 Singlet-A 7.9757 155.45 0.0550 0.000 38 46 0.15745 40 46 0.65144 40 47 -0.11463 6 Singlet-A 8.0017 154.95 0.0021 0.000 39 46 0.48134 41 46 0.40726 42 46 -0.23015 7 Singlet-A 8.0535 153.95 0.0909 0.000 37 46 0.11688 39 46 0.44278 41 46 -0.28374 41 47 -0.14893 42 46 0.37319 42 47 0.12609 8 Singlet-A 8.1214 152.66 0.0616 0.000 38 46 0.64794 38 47 0.11096 40 46 -0.16415 9 Singlet-A 8.1792 151.58 0.1670 0.000 37 46 0.66253 39 46 -0.12310 10 Singlet-A 8.6551 143.25 0.0167 0.000 41 47 0.10621 42 46 0.12223 42 47 -0.13524 43 47 -0.18984 44 47 -0.15409 45 46 -0.13838 45 47 0.55935 11 Singlet-A 8.7328 141.97 0.0172 0.000 43 47 0.12288 44 47 0.62936 45 47 0.24048 12 Singlet-A 8.7526 141.65 0.0379 0.000 43 47 0.60182 44 47 -0.21455 45 47 0.21253 13 Singlet-A 8.8333 140.36 0.0304 0.000 41 46 0.15555 41 47 -0.40067 42 46 -0.12303 42 47 0.40292 43 47 -0.20638 45 47 0.18334 14 Singlet-A 8.9234 138.94 0.0066 0.000 41 46 0.11447 41 47 0.43530 41 48 0.11002 42 46 0.13905 42 47 0.42687 42 48 0.13580 15 Singlet-A 9.0044 137.69 0.0119 0.000 38 46 0.16508 38 47 -0.36011 38 48 0.10542 38 49 -0.13323 40 47 0.46847 40 49 0.10848 45 49 -0.11993 16 Singlet-A 9.0170 137.50 0.0065 0.000 43 48 -0.10722 44 47 -0.11301 44 48 0.66476 17 Singlet-A 9.0532 136.95 0.0037 0.000 36 46 0.11555 38 47 0.21466 39 48 -0.18874 40 47 0.20236 43 48 0.37856 45 48 -0.37848 18 Singlet-A 9.0676 136.73 0.0175 0.000 38 47 -0.35924 38 49 -0.10548 39 48 -0.12789 40 47 -0.34131 40 48 -0.14858 43 48 0.37687 19 Singlet-A 9.1039 136.19 0.0214 0.000 36 46 0.12531 38 47 0.18684 39 47 -0.37514 43 48 0.18751 45 48 0.46192 20 Singlet-A 9.1106 136.09 0.0039 0.000 37 50 -0.10672 38 47 0.16370 39 46 0.11414 39 47 0.39953 39 48 -0.27442 40 47 0.14265 40 48 -0.10124 41 48 -0.18654 45 48 0.29023 PT3859.900S Sat Oct 1 11:11:15 2022 -19.13089 -19.13064 -19.12826 -19.12594 -19.12516 -19.12148 -19.11332 -19.11321 -19.11177 -1.03011 -1.02165 -1.01861 -1.01438 -1.01013 -1.00543 -1.00208 -0.99387 -0.98938 -0.54919 -0.54091 -0.53729 -0.53317 -0.53013 -0.52769 -0.52435 -0.52157 -0.51835 -0.43781 -0.43398 -0.41445 -0.40822 -0.40360 -0.39147 -0.38789 -0.38575 -0.36949 -0.33167 -0.32943 -0.32703 -0.32634 -0.32240 -0.32231 -0.31605 -0.31439 -0.31378 0.00190 0.03408 0.04574 0.05467 0.07055 0.08154 0.08792 0.10119 0.11193 0.11884 0.12422 0.13235 0.13745 0.14056 0.14427 0.15416 0.16536 0.17152 0.17279 0.17651 0.18306 0.19305 0.19403 0.20552 0.20793 0.21717 0.22063 0.22305 0.23031 0.23709 0.24148 0.25389 0.25462 0.26318 0.26649 0.27054 0.27676 0.27875 0.28089 0.28908 0.29450 0.29748 0.30173 0.31676 0.33408 0.35115 0.36891 0.38428 0.41801 0.42173 0.44325 0.46077 0.47300 0.50554 0.51932 0.52626 0.53323 0.54079 0.55438 0.55781 0.56871 0.57790 0.58542 0.60146 0.60522 0.61046 0.62486 0.63594 0.64832 0.66727 0.67841 0.68595 0.91626 0.94391 0.95506 0.96374 0.97684 0.98162 0.99026 1.00413 1.01140 1.02353 1.02721 1.04138 1.04730 1.05332 1.05736 1.06464 1.07123 1.07621 1.08635 1.09016 1.09147 1.10180 1.10936 1.11768 1.12092 1.14360 1.14566 1.22880 1.23695 1.24613 1.26624 1.27566 1.27605 1.28981 1.29864 1.32004 1.32603 1.34091 1.34898 1.36596 1.37873 1.39228 1.40714 1.41308 1.42289 1.43579 1.45862 1.46675 1.46919 1.48760 1.49728 1.52769 1.54597 1.56433 1.57868 1.59850 1.61997 1.62603 1.63743 1.64898 1.65725 1.67968 1.70020 1.71639 1.72290 1.74723 1.76394 1.77581 1.78277 1.80884 1.82265 1.85530 2.02589 2.03000 2.03298 2.04046 2.05960 2.07510 2.20063 2.24315 2.26221 2.29915 2.30824 2.31731 2.32659 2.36997 2.38503 2.41003 2.42303 2.45570 2.52352 2.54574 2.56028 2.58963 2.59870 2.61742 2.67887 2.69971 2.70801 2.71460 2.72595 2.73961 2.75305 2.78613 2.79100 2.80613 2.83681 2.86179 3.06396 3.07622 3.07972 3.09371 3.10319 3.10647 3.11007 3.11862 3.13097 3.13413 3.14151 3.14278 3.15899 3.16198 3.16717 3.18720 3.19263 3.21204 3.28824 3.30901 3.31209 3.32028 3.33092 3.33924 3.35067 3.35843 3.37633 3.66796 3.69487 3.70827 3.72083 3.72224 3.73323 3.75182 3.76274 3.76561 3.89471 3.91067 3.91310 3.91806 3.93119 3.94053 3.94274 3.94584 3.96149 4.99100 5.00325 5.01665 5.02107 5.02966 5.03627 5.05381 5.05824 5.07891 5.34128 5.35772 5.40432 5.40762 5.43432 5.44545 5.47399 5.47482 5.51711 5.64563 5.65586 5.66067 5.67118 5.67865 5.68691 5.71698 5.75209 5.76854 49.87156 49.88470 49.89704 49.90197 49.91359 49.92873 49.93688 49.95042 49.97415 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 -0.779198 0.419769 0.367013 0.402482 0.398101 0.309241 -0.762105 0.389534 -0.691931 0.303382 0.392048 0.413501 -0.736516 0.317908 -0.752740 0.347595 -0.695078 0.381392 -0.795137 0.366689 0.408955 -0.765876 0.354174 0.397023 -0.747340 0.412375 0.344741 -0.00000 3.3879 5.9510 2.2889 7.2202 -53.5544 -71.1366 -59.3947 -1.3963 9.1005 -6.7355 7.8075 -9.7747 1.9672 -1.3963 9.1005 -6.7355 -26.6262 48.4852 33.3085 -17.4337 55.4552 -14.5445 52.2865 -9.8312 18.4481 16.9751 -1411.1784 -713.5122 -609.4207 87.3660 121.3540 -69.7142 -21.2136 15.8744 -56.9992 -443.6233 -354.4764 -212.9485 7.8693 62.8147 3.1434 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF127 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.325467 RMSD=1.027e-09 PG=C01 [X(H18O9)] 0 1.1156170384 -2.0696572268 -0.4761375043 0 0.91833932 -1.2627084935 -1.0045489476 0 0.5407162774 -2.0002200464 0.3092112381 0 -2.3356225335 0.8586114484 -0.036235108 0 2.6126577241 -1.493250239 0.3353714922 0 -2.3380025488 0.0801370542 -2.9788999619 0 1.4571352981 0.5034511194 2.2272598218 0 2.1924944216 0.0228913339 1.7916913533 0 -2.3464397413 -0.8765492432 0.1231328056 0 -1.9732475449 -1.1561632727 -0.7231760436 0 1.1316472316 1.1307692598 1.548558819 0 -1.6606182912 -1.1113788702 0.787003597 0 3.3377018168 -1.051829977 0.8353730452 0 3.7096800201 -1.7410510286 1.3992850799 0 -2.203701762 1.8015635585 -0.3017989851 0 -2.9548375754 2.2940392312 0.0510809384 0 -1.8015286003 0.8815660284 -2.9329350288 0 -2.0563679836 1.3023493234 -2.0868975407 0 0.7565411042 0.2686786502 -1.895069199 0 0.777236849 0.9446494045 -1.1885701847 0 -0.1175700666 0.4002917171 -2.3163701849 0 -0.3540502072 -1.5009344396 1.8958599485 0 -0.464644295 -2.0311360455 2.6940380885 0 0.2679535531 -0.7662125553 2.1241821471 0 0.4718558001 2.1410392301 0.2013471607 0 -0.5061035257 2.1506601396 0.0956808713 0 0.7626872117 3.0554827688 0.0977193546 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1156,-2.0697,-.4761;.9183,-1.2627,-1.0045;.5407,-2.0002,.3092;-2.3356,.8586,-.0362;2.6127,-1.4932,.3354;-2.338,.0801,-2.9789;1.4571,.5035,2.2273;2.1925,.0229,1.7917;-2.3464,-.8765,.1231;-1.9732,-1.1562,-.7232;1.1316,1.1308,1.5486;-1.6606,-1.1114,.787;3.3377,-1.0518,.8354;3.7097,-1.7411,1.3993;-2.2037,1.8016,-.3018;-2.9548,2.294,.0511;-1.8015,.8816,-2.9329;-2.0564,1.3023,-2.0869;.7565,.2687,-1.8951;.7772,.9446,-1.1886;-.1176,.4003,-2.3164;-.354,-1.5009,1.8959;-.4646,-2.0311,2.694;.268,-.7662,2.1242;.4719,2.141,.2013;-.5061,2.1507,.0957;.7627,3.0555,.0977; 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 CONF127 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 45 601.2772627898 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) -0.0256792555 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.984532 0.000000 0.975759 1.553219 0.000000 4.547453 4.003236 4.070083 0.000000 1.797755 2.172384 2.133224 5.491341 0.000000 4.776288 4.037952 4.840102 3.043896 6.161897 0.000000 3.747783 3.722124 3.284373 4.431090 2.983503 6.456498 0.000000 3.268252 3.330946 3.003181 4.954148 2.143849 6.579302 0.980515 0.000000 3.710589 3.475567 3.103696 1.742498 5.001801 3.246217 4.560585 4.918842 0.000000 3.230570 2.907197 2.845746 2.159287 4.718546 2.598033 4.819431 5.006809 0.966279 0.000000 3.787134 3.506080 3.418812 3.821989 3.248183 5.800016 0.979850 1.553030 4.261251 4.475624 0.000000 3.197078 3.143817 2.421611 2.239244 4.314010 4.007566 3.795050 4.140343 0.982965 1.542850 3.661139 0.000000 2.773751 3.046818 2.999903 6.049471 0.985161 6.931353 2.809409 1.838769 5.731272 5.535896 3.184188 4.998909 0.000000 3.217818 3.714675 3.361214 6.735328 1.548152 7.685031 3.285923 2.359518 6.249201 6.094473 3.862109 5.441643 0.965086 0.000000 5.102413 4.430661 4.728501 0.988477 5.870188 3.185626 4.634972 5.183909 2.715369 2.996467 3.872769 3.156844 6.335785 7.100133 0.000000 5.990693 5.363423 5.543121 1.565728 6.739539 3.802977 5.235214 5.889216 3.229237 3.669726 4.504997 3.716646 7.169798 7.906668 0.965019 0.000000 4.822376 3.964123 4.929738 2.945616 5.983863 0.965508 6.114693 6.245930 3.567555 3.010791 5.361848 4.222514 6.659569 7.484629 2.816206 3.497078 0.000000 4.901680 4.074295 4.836646 2.116625 5.956724 1.539087 5.620934 5.893496 3.117046 2.812637 4.838329 3.773859 6.570983 7.393447 1.859435 2.522231 0.978663 0.000000 2.758644 1.778862 3.170699 3.655785 3.394765 3.284271 4.188024 3.964162 3.874684 3.294731 3.569661 3.865324 3.982643 4.859302 3.694764 4.654451 2.827811 3.002954 0.000000 3.115783 2.219505 3.312333 3.320417 3.410942 3.695589 3.510671 3.425573 3.846386 3.492158 2.766247 3.751437 3.825998 4.744387 3.225936 4.157640 3.113972 2.994037 0.978011 0.000000 3.317809 2.357870 3.617938 3.213850 4.251044 2.339180 4.809877 4.728107 3.542507 2.899027 4.126962 3.781147 4.897045 5.747981 3.220870 4.152251 1.856743 2.150652 0.979228 1.539135 0.000000 2.847760 3.176177 1.888742 3.636905 3.352095 5.495374 2.721724 2.969476 2.738984 3.098389 3.042003 1.757395 3.867216 4.100993 4.376918 4.956726 5.575730 5.159326 4.328520 4.095656 4.627469 0.000000 3.542418 4.022769 2.588263 4.393813 3.914386 6.336337 3.214848 3.477592 3.388772 3.836511 3.722622 2.431684 4.344135 4.380128 5.166135 5.647427 6.475640 6.041776 5.276395 5.047001 5.580008 0.964590 0.000000 3.029713 3.233955 2.211627 3.753141 3.037444 5.792129 1.742649 2.106441 3.294150 3.644515 2.162371 2.372040 3.341551 3.649831 4.311373 4.904006 5.707220 5.235896 4.179007 3.763077 4.607371 0.989361 1.568906 0.000000 4.313163 3.638548 4.143236 3.095642 4.220078 4.717689 2.785102 3.158535 4.129739 4.207709 1.808577 3.933022 4.336989 5.195112 2.743539 3.433397 4.071643 3.511606 2.825198 1.859160 3.117134 4.100910 4.949504 3.491559 0.000000 4.557196 3.858838 4.286168 2.243642 4.802313 4.134727 3.333352 3.832269 3.542822 3.709194 2.415214 3.528701 5.057463 5.883675 1.778117 2.453333 3.530048 2.808309 3.016490 2.179616 3.005451 4.074053 4.923474 3.636224 0.983698 0.000000 5.169229 4.459372 5.064991 3.800488 4.916283 5.285125 3.395595 3.756395 5.012803 5.088926 2.438358 4.869318 4.903555 5.778025 3.245211 3.794992 4.526144 3.974053 3.426007 2.471916 3.694959 5.024077 5.841310 4.353926 0.965157 1.558377 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:-1.3949,-.4525,-1.8989;-.6603,-.9317,-1.4516;-1.3386,.4613,-1.5614;2.1306,1.2469,.4168;-2.7392,-.9679,-.8222;3.3667,-.6725,-1.5965;-2.0782,.5883,1.6361;-2.5965,-.0609,1.1152;1.3916,1.8438,-1.044;1.4405,1.0707,-1.6217;-1.2363,.1303,1.8398;.4327,1.9559,-.8594;-3.3838,-1.1842,-.1093;-4.2252,-.822,-.4131;2.5292,.7131,1.147;3.1072,1.309,1.6391;3.2402,-1.1974,-.796;3.1552,-.5379,-.078;.5131,-1.8939,-.5234;.3882,-1.5795,.3943;1.4499,-1.683,-.7153;-1.2909,2.0408,-.5268;-1.8251,2.8344,-.65;-1.6031,1.6123,.3085;.3555,-.7058,2.035;1.1605,-.167,1.8637;.5376,-1.2149,2.8346; 0.9462702 0.5278816 0.5158317 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= 1.37D-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 -688.332526895789 -688.349851403859 -0.017324508071 -688.349928614097 -0.000077210238 -688.349943118928 -0.000014504830 -688.349951057385 -0.000007938457 -688.349951117604 -0.000000060219 -688.349951129776 -0.000000012172 -688.349951130108 -0.000000000332 -688.349951130 8 6.858929502229e+02 -2.829784649167e+03 8.542802750695e+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. PT1110.600S Sat Oct 1 11:13:35 2022 -19.13055 -19.13040 -19.12787 -19.12578 -19.12495 -19.12115 -19.11319 -19.11304 -19.11162 -1.02916 -1.02067 -1.01764 -1.01326 -1.00900 -1.00436 -1.00097 -0.99278 -0.98823 -0.54813 -0.53982 -0.53625 -0.53203 -0.52886 -0.52656 -0.52324 -0.52042 -0.51728 -0.43780 -0.43398 -0.41455 -0.40839 -0.40374 -0.39174 -0.38805 -0.38582 -0.36970 -0.33183 -0.32967 -0.32726 -0.32660 -0.32265 -0.32252 -0.31624 -0.31460 -0.31398 0.00108 0.03298 0.04383 0.05306 0.06859 0.07996 0.08666 0.09998 0.11103 0.11748 0.12326 0.13108 0.13629 0.13946 0.14224 0.15237 0.16368 0.16915 0.17068 0.17420 0.18051 0.19033 0.19112 0.20172 0.20548 0.21303 0.21702 0.21937 0.22657 0.23139 0.23722 0.24975 0.25088 0.25969 0.26231 0.26861 0.27274 0.27643 0.27777 0.28599 0.29094 0.29463 0.29603 0.31190 0.32701 0.34223 0.35313 0.35916 0.39525 0.40287 0.42340 0.44562 0.45351 0.47768 0.48409 0.49611 0.50083 0.50835 0.51624 0.52647 0.53583 0.53931 0.54938 0.55832 0.56067 0.56428 0.56966 0.58484 0.58674 0.59393 0.60927 0.61425 0.62087 0.63791 0.65050 0.65775 0.66562 0.67984 0.68886 0.70412 0.71188 0.72114 0.73703 0.74856 0.74952 0.76432 0.77593 0.78345 0.79611 0.81058 0.81796 0.82606 0.83680 0.85002 0.85646 0.85758 0.86347 0.87118 0.88095 0.88623 0.89818 0.90173 0.90894 0.91830 0.92878 0.93249 0.93840 0.94508 0.95478 0.96845 0.97959 0.98213 0.99474 0.99671 1.00784 1.00956 1.01603 1.02847 1.02932 1.03562 1.05317 1.05586 1.05640 1.06522 1.07259 1.07545 1.08542 1.09274 1.09942 1.10148 1.11668 1.12111 1.12527 1.13797 1.14546 1.16212 1.17247 1.17811 1.19499 1.19809 1.20559 1.21948 1.23967 1.24861 1.25302 1.26848 1.28177 1.29038 1.30248 1.31148 1.31535 1.33110 1.34554 1.35393 1.35661 1.37657 1.37936 1.39033 1.39382 1.41876 1.43196 1.44254 1.45920 1.47958 1.48983 1.50285 1.51208 1.52503 1.53273 1.54539 1.55372 1.56633 1.57664 1.59052 1.61200 1.61425 1.63317 1.64278 1.66961 1.67823 1.69610 1.71266 1.73467 1.73904 1.77600 1.81487 1.83865 1.84804 1.87830 1.90772 1.91649 1.94236 1.99545 2.03716 2.06568 2.07586 2.14294 2.16235 2.18447 2.19955 2.22301 2.24874 2.27613 2.29048 2.32661 2.34062 2.34741 2.66466 2.68720 2.71708 2.73010 2.74420 2.75100 2.76074 2.77387 2.79386 2.81617 2.83198 2.84315 2.86436 2.89032 2.90681 2.94263 2.95906 2.99777 3.10206 3.11132 3.14355 3.14883 3.16899 3.17205 3.17431 3.20090 3.22980 3.23258 3.24959 3.26643 3.27090 3.27982 3.29071 3.30350 3.32421 3.34163 3.34490 3.35342 3.39094 3.39289 3.39652 3.40320 3.41635 3.43025 3.44252 3.44931 3.45702 3.47126 3.47857 3.49165 3.49686 3.50246 3.52744 3.53308 3.53446 3.55143 3.55678 3.56364 3.56844 3.58887 3.60281 3.60953 3.65824 3.78697 3.82158 3.82803 3.84201 3.86012 3.86950 3.91219 3.92695 3.97761 4.02764 4.03843 4.04969 4.05351 4.06386 4.09207 4.11160 4.12772 4.14164 4.14554 4.16687 4.18390 4.19570 4.21453 4.23173 4.25825 4.27156 4.29598 4.30742 4.31571 4.32803 4.34490 4.36283 4.37328 4.38519 4.39108 4.43142 4.63205 4.64108 4.64545 4.65427 4.66404 4.67269 4.73963 4.76366 4.79823 4.83122 4.83979 4.86234 4.87562 4.88396 4.88618 4.89579 4.90061 4.94405 5.01233 5.01802 5.03784 5.04837 5.05053 5.08188 5.14266 5.14893 5.15767 5.17008 5.18489 5.19102 5.19573 5.19949 5.21550 5.23444 5.26311 5.27290 5.27573 5.28578 5.29057 5.30108 5.30861 5.31309 5.32592 5.34704 5.34832 5.36169 5.37384 5.37804 5.38787 5.38987 5.39776 5.40564 5.41414 5.42932 5.43636 5.44323 5.45241 5.46859 5.48520 5.52182 5.54712 5.54922 5.56360 5.56863 5.58094 5.58547 5.58918 5.59424 5.60135 5.60662 5.61075 5.61831 5.62902 5.65259 5.66691 5.69593 5.70964 5.72216 5.73208 5.74220 5.77708 5.78017 5.79643 5.81837 5.85031 5.87500 5.89405 5.90687 5.94146 5.96804 6.94069 6.94595 6.95758 6.95851 6.97818 6.98960 6.99579 7.00404 7.01285 7.02239 7.02555 7.03821 7.05544 7.07485 7.09136 7.09935 7.12573 7.15802 14.35439 14.35681 14.36886 14.37627 14.37977 14.38312 14.38543 14.38769 14.39090 14.39810 14.40177 14.40779 14.40935 14.41574 14.41930 14.43287 14.44414 14.44585 14.45936 14.46686 14.46916 14.47528 14.48133 14.49039 14.52320 14.53023 14.54384 14.66468 14.67415 14.67547 14.68101 14.68308 14.68663 14.69312 14.70752 14.72387 15.05672 15.06122 15.06486 15.06714 15.07544 15.07821 15.07932 15.08573 15.09095 50.00821 50.01461 50.01706 50.03120 50.04192 50.04836 50.06497 50.08110 50.08800 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 -0.855471 0.465858 0.386398 0.464654 0.472650 0.279587 -0.868047 0.428933 -0.746775 0.292924 0.447253 0.460494 -0.774035 0.289890 -0.754045 0.304598 -0.697410 0.408555 -0.862947 0.413740 0.442525 -0.757697 0.303580 0.458257 -0.750860 0.447396 0.299995 -0.00000 3.3280 5.7163 2.2668 6.9921 -53.0629 -69.8500 -58.7424 -1.4668 8.7798 -6.4780 7.4888 -9.2982 1.8094 -1.4668 8.7798 -6.4780 -25.8510 47.2006 32.3546 -16.7105 53.3159 -13.4486 50.7863 -9.8259 17.5296 16.7492 -1405.9565 -703.5397 -603.9032 82.9978 116.9531 -68.5170 -21.0214 16.1933 -54.6515 -435.2328 -350.8338 -210.7869 8.3417 59.7548 2.4592 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF127 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3499511 RMSD=7.933e-09 Dipole=-2.2999208,0.6732318,1.3508142 Quadrupole=-1.0702618,8.3093206,-7.2390588,-3.817964,3.9023516,-4.0239773 PG=C01 [X(H18O9)] 0 1.1156170384 -2.0696572268 -0.4761375043 0 0.91833932 -1.2627084935 -1.0045489476 0 0.5407162774 -2.0002200464 0.3092112381 0 -2.3356225335 0.8586114484 -0.036235108 0 2.6126577241 -1.493250239 0.3353714922 0 -2.3380025488 0.0801370542 -2.9788999619 0 1.4571352981 0.5034511194 2.2272598218 0 2.1924944216 0.0228913339 1.7916913533 0 -2.3464397413 -0.8765492432 0.1231328056 0 -1.9732475449 -1.1561632727 -0.7231760436 0 1.1316472316 1.1307692598 1.548558819 0 -1.6606182912 -1.1113788702 0.787003597 0 3.3377018168 -1.051829977 0.8353730452 0 3.7096800201 -1.7410510286 1.3992850799 0 -2.203701762 1.8015635585 -0.3017989851 0 -2.9548375754 2.2940392312 0.0510809384 0 -1.8015286003 0.8815660284 -2.9329350288 0 -2.0563679836 1.3023493234 -2.0868975407 0 0.7565411042 0.2686786502 -1.895069199 0 0.777236849 0.9446494045 -1.1885701847 0 -0.1175700666 0.4002917171 -2.3163701849 0 -0.3540502072 -1.5009344396 1.8958599485 0 -0.464644295 -2.0311360455 2.6940380885 0 0.2679535531 -0.7662125553 2.1241821471 0 0.4718558001 2.1410392301 0.2013471607 0 -0.5061035257 2.1506601396 0.0956808713 0 0.7626872117 3.0554827688 0.0977193546