Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF61 water EM64L-G16RevC.01 30-Sep-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:1.0115,-1.3646,-1.6441;1.3312,-2.0861,-2.1943;.9422,-1.7275,-.7335;-2.1043,.0928,-.5507;2.1074,.0989,-1.2562;-.9087,-2.3168,1.2886;1.6966,.3249,1.71;2.0961,.555,.8457;-1.2297,.2696,-2.1093;-.8028,1.118,-1.8995;.8662,.8399,1.7201;-.508,-.3783,-2.0125;2.5178,.909,-.9031;1.8291,1.5842,-1.0291;-2.4871,.1049,.3523;-2.3009,-.7846,.7203;-1.8827,-2.3859,1.3757;-2.145,-2.9646,.6537;.1941,2.5357,-1.0899;-.125,2.3822,-.1742;.0487,3.4698,-1.2672;.795,-2.0592,.9731;1.396,-2.7396,1.2937;1.143,-1.1961,1.3267;-.669,1.7353,1.3698;-1.3922,1.1239,1.0626;-1.0763,2.3516,1.986; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211462/Gau-38936.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211462/" 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 CONF61 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 R31 1 1 1 1 3 4 4 5 6 6 7 7 7 8 9 9 10 11 13 14 15 15 16 17 19 19 20 22 22 25 25 2 3 5 12 22 9 15 13 17 22 8 11 24 13 10 12 19 25 14 19 16 26 17 18 20 21 25 23 24 26 27 0.962 0.9827 1.869 1.8486 1.7448 1.7959 0.9809 0.9744 0.9804 1.7517 0.9797 0.9772 1.6634 1.8334 0.9727 0.9746 1.9129 1.8114 0.9727 1.8927 0.9805 1.6558 1.78 0.9618 0.9818 0.9618 1.7602 0.9627 0.9955 0.9956 0.962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 5 8 8 11 4 4 10 5 5 8 13 4 4 16 6 6 16 10 10 10 14 14 20 3 3 3 6 6 23 11 11 11 20 20 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 14 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 3 5 12 5 12 12 11 24 24 10 12 12 8 14 14 19 16 26 26 16 18 18 14 20 21 20 21 21 6 23 24 23 24 24 20 26 27 26 27 27 106.0452 120.7342 124.0124 97.9437 108.8876 96.0603 103.4066 98.4593 101.6254 96.4588 102.0614 103.5017 95.0627 103.4145 95.4361 164.7492 105.0765 98.306 105.7681 97.8936 104.2807 101.5874 95.2324 96.2811 124.2557 99.9177 128.6656 105.9463 106.6302 114.0394 98.8074 116.3069 113.7984 106.0382 95.1247 111.8245 123.4824 100.3431 117.2087 106.4699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 1 9 1 17 7 9 7 1 15 19 7 15 1 9 1 17 7 9 7 1 15 19 7 15 3 4 5 6 8 10 11 12 16 20 24 26 3 4 5 6 8 10 11 12 16 20 24 26 22 15 13 22 13 19 25 9 17 25 22 25 22 15 13 22 13 19 25 9 17 25 22 25 4 7 7 4 3 5 1 6 1 1 4 1 4 7 7 4 3 5 1 6 1 1 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.9026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.344 169.3069 173.2149 171.9554 170.4765 168.8886 179.319 177.742 167.5924 174.8997 173.5351 188.8353 173.9747 188.231 181.4744 171.9612 191.8205 184.208 168.7553 178.61 182.0095 174.1643 175.4531 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2 2 3 3 5 5 2 2 3 3 12 12 2 2 2 5 5 5 12 12 12 11 11 24 24 8 8 8 11 11 11 8 8 8 24 24 24 10 10 12 12 4 4 4 12 12 12 4 4 26 26 4 4 4 16 16 16 16 16 16 18 18 18 5 8 13 13 13 10 10 10 14 14 14 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 13 13 14 14 14 19 19 19 19 19 19 19 19 19 9 9 9 9 9 9 13 13 13 13 13 13 22 22 22 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 19 19 19 19 19 19 17 17 17 17 25 25 25 25 25 25 22 22 22 22 22 22 14 14 19 19 19 25 25 25 25 25 25 25 25 25 4 10 4 10 4 10 8 14 8 14 8 14 6 23 24 6 23 24 6 23 24 5 14 5 14 3 6 23 3 6 23 20 26 27 20 26 27 16 26 16 26 14 20 21 14 20 21 6 18 6 18 11 20 27 11 20 27 3 23 24 3 23 24 19 19 10 20 21 11 26 27 11 26 27 11 26 27 127.0518 -134.9756 -0.9434 97.0292 -100.2027 -2.2301 -127.1294 137.6109 -13.2687 -108.5284 96.0811 0.8214 -103.3958 28.7884 139.7746 131.5608 -96.2551 14.7312 34.5324 166.7165 -82.2972 -94.5178 9.0727 7.9204 111.511 -16.79 -127.1418 100.4745 88.1279 -22.2239 -154.6076 -3.8761 97.8201 -130.7342 -103.5856 -1.8895 129.5563 -129.7912 -22.3735 -25.2049 82.2129 110.0716 10.0166 -102.9929 7.8359 -92.2191 154.7714 58.8208 -47.4061 -43.86 -150.0869 -78.1198 19.6004 141.5267 29.3576 127.0778 -110.9959 -56.8321 174.8396 49.6064 46.0532 -82.2751 152.4917 44.8692 -51.6668 -46.9983 50.3294 170.1382 99.0581 -13.4219 -128.1004 3.805 -108.6749 136.6466 -132.9989 114.5212 -0.1573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 615.7037168467 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= 2.41D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 26 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00162 0.00232 0.00305 0.00333 0.00427 0.00461 0.00513 0.00639 0.00726 0.00805 0.00995 0.01141 0.01444 0.01543 0.02204 0.02825 0.02981 0.03026 0.03186 0.03306 0.03478 0.03733 0.03943 0.04049 0.04227 0.04400 0.04413 0.04472 0.04537 0.04656 0.04925 0.04984 0.05118 0.05231 0.05362 0.05558 0.05785 0.05998 0.06008 0.06144 0.06226 0.06394 0.06468 0.06510 0.06679 0.06794 0.07052 0.07172 0.07370 0.07481 0.07922 0.08173 0.08394 0.09453 0.10094 0.13119 0.38229 0.39802 0.41769 0.45024 0.47503 0.47836 0.48473 0.49016 0.49732 0.49919 0.51142 0.51634 0.53457 0.54900 0.55049 0.55053 0.55146 0.61430 -1.52564963e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 1.82324 1.85833 3.50962 3.45596 3.38094 3.43596 1.85687 1.84679 1.85832 3.34860 1.85349 1.85116 3.25664 3.51013 1.84661 1.84894 3.51609 3.44499 1.84709 3.48324 1.85485 3.26415 3.41039 1.82385 1.85713 1.82289 3.39034 1.82420 1.87488 1.87313 1.82316 1.86011 2.18959 2.15612 1.78956 1.92370 1.50045 1.81305 1.73289 1.85475 1.69779 1.82285 1.82162 1.65217 1.82324 1.62673 2.92460 1.83756 1.70657 1.86013 1.74285 1.83513 1.90969 1.48894 1.73607 2.19221 1.85389 2.25082 1.86153 1.90184 2.03536 1.70694 2.02866 1.90643 1.85231 1.60074 1.87839 2.16128 1.77224 2.14109 1.86304 2.97450 3.04783 2.94221 3.02732 3.01380 3.06445 3.00148 3.10593 3.11723 2.85410 3.04203 2.96936 3.32920 3.02240 3.22300 3.08863 3.00196 3.32897 3.21366 3.01792 3.08234 3.18656 3.03702 3.06239 2.17959 -2.35775 -0.06642 1.67944 -1.83297 -0.08712 -2.35968 2.30501 -0.25519 -1.87368 1.65843 0.03994 -1.77617 0.62467 2.56027 2.16928 -1.71306 0.22253 0.64732 3.04816 -1.29943 -1.70333 0.12098 0.17351 1.99783 -0.26785 -2.21009 1.82133 1.59018 -0.35206 -2.60383 -0.08501 1.69116 -2.37966 -1.86698 -0.09080 2.12156 -2.22376 -0.33330 -0.37160 1.51887 2.00447 0.15871 -1.88763 0.17086 -1.67490 2.56195 0.82054 -1.09824 -0.96590 -2.88469 -1.25515 0.37267 2.63142 0.61746 2.24528 -1.77916 -0.92434 2.99407 0.89888 1.03729 -1.32749 2.86051 1.13609 -0.53339 -1.17682 0.54257 2.78109 1.58096 -0.29668 -2.36980 0.09153 -1.78612 2.42396 -2.41175 1.99379 -0.07932 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00003 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 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-0.00085 0.00010 0.00038 -0.00001 0.00025 0.00003 0.00033 0.00022 0.00003 0.00013 0.00024 -0.00017 0.00020 -0.00002 -0.00017 0.00026 0.00010 -0.00009 -0.00004 0.00014 -0.00022 -0.00015 0.00004 -0.00002 -0.00071 0.00033 -0.00023 0.00025 0.00033 0.00041 -0.00089 -0.00098 -0.00026 -0.00036 0.00026 0.00017 0.00005 0.00018 0.00001 0.00014 -0.00053 -0.00040 0.00101 0.00075 0.00070 0.00039 0.00012 0.00008 0.00073 0.00046 0.00042 0.00005 0.00008 0.00038 0.00042 -0.00033 -0.00028 -0.00017 -0.00031 -0.00026 -0.00015 -0.00034 -0.00053 -0.00027 0.00001 -0.00018 0.00008 -0.00026 0.00036 -0.00026 0.00036 0.00008 -0.00015 -0.00002 0.00002 -0.00020 -0.00007 -0.00014 -0.00019 -0.00015 -0.00020 0.00037 -0.00049 -0.00007 0.00043 -0.00043 -0.00001 -0.00038 -0.00029 -0.00031 -0.00044 -0.00035 -0.00038 0.00024 0.00004 -0.00002 -0.00005 0.00017 0.00026 0.00026 0.00018 0.00022 0.00021 0.00014 -0.00008 -0.00008 -0.00015 -0.00000 0.00001 0.00007 0.00021 -0.00017 0.00003 -0.00001 -0.00001 -0.00003 0.00032 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0.00022 0.00023 -0.00005 0.00011 0.00013 0.00009 0.00013 0.00009 0.00014 -0.00005 -0.00009 -0.00006 -0.00018 -0.00023 -0.00020 0.00000 0.00012 -0.00001 0.00011 -0.00008 -0.00005 -0.00016 -0.00006 -0.00003 -0.00015 -0.00002 0.00002 0.00001 -0.00020 -0.00015 -0.00016 0.00008 -0.00013 0.00016 0.00008 0.00016 0.00001 0.00002 -0.00010 -0.00002 -0.00002 -0.00013 -0.00006 -0.00005 -0.00016 0.00001 -0.00002 0.00087 0.00004 0.00054 0.00034 -0.00003 -0.00005 0.00001 -0.00014 0.00000 0.00004 0.00019 -0.00022 -0.00002 -0.00000 0.00047 -0.00056 -0.00002 0.00028 -0.00001 0.00007 0.00022 -0.00001 -0.00003 0.00000 0.00051 0.00001 -0.00001 -0.00001 0.00000 -0.00010 0.00093 0.00010 -0.00052 -0.00052 -0.00004 0.00006 -0.00038 0.00012 -0.00024 0.00020 0.00002 0.00041 0.00004 -0.00012 -0.00045 0.00003 -0.00013 0.00061 -0.00040 0.00015 -0.00019 0.00011 -0.00013 -0.00020 0.00026 -0.00001 -0.00001 -0.00023 0.00007 0.00004 -0.00005 0.00026 -0.00002 -0.00083 0.00009 0.00038 0.00013 0.00012 0.00006 0.00043 0.00019 -0.00016 0.00025 0.00009 -0.00001 0.00039 -0.00023 -0.00002 0.00013 0.00030 -0.00013 -0.00013 0.00025 -0.00012 -0.00026 -0.00006 -0.00030 -0.00076 0.00001 -0.00031 0.00018 0.00013 0.00022 -0.00111 -0.00134 -0.00036 -0.00060 0.00017 -0.00006 0.00022 0.00029 0.00008 0.00015 -0.00042 -0.00035 0.00123 0.00090 0.00092 0.00060 0.00028 0.00029 0.00077 0.00045 0.00047 0.00017 0.00022 0.00024 0.00028 -0.00044 -0.00033 -0.00033 -0.00044 -0.00033 -0.00033 -0.00028 -0.00031 -0.00004 -0.00003 -0.00007 0.00021 -0.00017 0.00049 -0.00017 0.00050 0.00003 -0.00024 -0.00008 -0.00016 -0.00043 -0.00027 -0.00014 -0.00007 -0.00016 -0.00009 0.00030 -0.00054 -0.00023 0.00037 -0.00046 -0.00016 -0.00040 -0.00026 -0.00030 -0.00064 -0.00051 -0.00054 0.00031 -0.00009 0.00014 0.00002 0.00033 0.00027 0.00028 0.00009 0.00019 0.00020 0.00001 -0.00013 -0.00013 -0.00032 1.82325 1.85831 3.51049 3.45600 3.38148 3.43630 1.85684 1.84674 1.85833 3.34846 1.85349 1.85121 3.25683 3.50991 1.84659 1.84894 3.51656 3.44444 1.84707 3.48352 1.85485 3.26422 3.41062 1.82383 1.85710 1.82289 3.39085 1.82421 1.87487 1.87312 1.82316 1.86001 2.19051 2.15622 1.78904 1.92318 1.50040 1.81311 1.73251 1.85487 1.69755 1.82305 1.82164 1.65259 1.82328 1.62661 2.92415 1.83758 1.70644 1.86074 1.74245 1.83528 1.90951 1.48904 1.73594 2.19201 1.85415 2.25080 1.86152 1.90161 2.03543 1.70698 2.02860 1.90669 1.85229 1.59991 1.87848 2.16165 1.77237 2.14121 1.86309 2.97493 3.04802 2.94205 3.02757 3.01389 3.06445 3.00187 3.10570 3.11722 2.85423 3.04232 2.96922 3.32906 3.02265 3.22288 3.08838 3.00190 3.32867 3.21290 3.01793 3.08203 3.18674 3.03716 3.06261 2.17848 -2.35909 -0.06678 1.67884 -1.83280 -0.08718 -2.35946 2.30530 -0.25511 -1.87353 1.65802 0.03959 -1.77494 0.62558 2.56119 2.16988 -1.71279 0.22283 0.64810 3.04861 -1.29896 -1.70316 0.12120 0.17375 1.99811 -0.26829 -2.21042 1.82099 1.58974 -0.35239 -2.60416 -0.08529 1.69085 -2.37970 -1.86701 -0.09087 2.12177 -2.22393 -0.33280 -0.37176 1.51937 2.00450 0.15847 -1.88770 0.17070 -1.67533 2.56168 0.82041 -1.09830 -0.96607 -2.88478 -1.25485 0.37214 2.63119 0.61784 2.24482 -1.77931 -0.92474 2.99380 0.89858 1.03665 -1.32800 2.85997 1.13640 -0.53348 -1.17668 0.54260 2.78142 1.58123 -0.29641 -2.36971 0.09172 -1.78592 2.42396 -2.41188 1.99366 -0.07964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.001660 0.000400 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.302385e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 3 4 4 5 6 6 7 7 7 8 9 9 10 11 13 14 15 15 16 17 19 19 20 22 22 25 25 2 3 5 12 22 9 15 13 17 22 8 11 24 13 10 12 19 25 14 19 16 26 17 18 20 21 25 23 24 26 27 0.9648 0.9834 1.8572 1.8288 1.7891 1.8182 0.9826 0.9773 0.9834 1.772 0.9808 0.9796 1.7233 1.8575 0.9772 0.9784 1.8606 1.823 0.9774 1.8433 0.9815 1.7273 1.8047 0.9651 0.9827 0.9646 1.7941 0.9653 0.9921 0.9912 0.9648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 5 8 8 11 4 4 10 5 5 8 13 4 4 16 6 6 16 10 10 10 14 14 20 3 3 3 6 6 23 11 11 11 20 20 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 14 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 3 5 12 5 12 12 11 24 24 10 12 12 8 14 14 19 16 26 26 16 18 18 14 20 21 20 21 21 6 23 24 23 24 24 20 26 27 26 27 27 106.5763 125.454 123.5366 102.5343 110.2196 85.9692 103.8799 99.2873 106.2694 97.2762 104.4417 104.3714 94.6624 104.4641 93.2048 167.5671 105.2842 97.7794 106.5776 99.8578 105.1454 109.4173 85.3097 99.4696 125.6046 106.2202 128.9623 106.6578 108.9676 116.6174 97.8006 116.2334 109.2305 106.1298 91.7157 107.6238 123.832 101.5419 122.6753 106.7441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 9 1 17 7 9 7 1 15 19 7 15 1 9 1 17 7 9 7 1 15 19 7 3 4 5 6 8 10 11 12 16 20 24 26 3 4 5 6 8 10 11 12 16 20 24 22 15 13 22 13 19 25 9 17 25 22 25 22 15 13 22 13 19 25 9 17 25 22 4 7 7 4 3 5 1 6 1 1 4 1 4 7 7 4 3 5 1 6 1 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.4263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.628 168.576 173.4529 172.6783 175.5802 171.9719 177.9568 178.6044 163.5279 174.2953 170.1318 190.7488 173.1709 184.6645 176.9657 171.9997 190.7358 184.1293 172.9143 176.605 182.5765 174.0086 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2 2 3 3 5 5 2 2 3 3 12 12 2 2 2 5 5 5 12 12 12 11 11 24 24 8 8 8 11 11 11 8 8 8 24 24 24 10 10 12 12 4 4 4 12 12 12 4 4 26 26 4 4 4 16 16 16 16 16 16 18 18 18 5 8 13 13 13 10 10 10 14 14 14 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 13 13 14 14 14 19 19 19 19 19 19 19 19 9 9 9 9 9 9 13 13 13 13 13 13 22 22 22 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 19 19 19 19 19 19 17 17 17 17 25 25 25 25 25 25 22 22 22 22 22 22 14 14 19 19 19 25 25 25 25 25 25 25 25 4 10 4 10 4 10 8 14 8 14 8 14 6 23 24 6 23 24 6 23 24 5 14 5 14 3 6 23 3 6 23 20 26 27 20 26 27 16 26 16 26 14 20 21 14 20 21 6 18 6 18 11 20 27 11 20 27 3 23 24 3 23 24 19 19 10 20 21 11 26 27 11 26 27 11 26 124.881 -135.0889 -3.8054 96.2246 -105.0215 -4.9915 -135.1998 132.0676 -14.6215 -107.3542 95.0212 2.2885 -101.7668 35.7912 146.6927 124.2908 -98.1513 12.7503 37.0888 174.6468 -74.4517 -97.5938 6.9318 9.9415 114.467 -15.3468 -126.6287 104.3544 91.1106 -20.1714 -149.1882 -4.8708 96.8965 -136.3444 -106.9698 -5.2025 121.5565 -127.4121 -19.0964 -21.2909 87.0248 114.8479 9.0935 -108.153 9.7896 -95.9648 146.7888 47.0137 -62.9245 -55.3422 -165.2804 -71.9146 21.3525 150.7691 35.3781 128.6452 -101.9383 -52.9609 171.5473 51.5021 59.4324 -76.0594 163.8953 65.0929 -30.5611 -67.4269 31.0872 159.345 90.5823 -16.9987 -135.7793 5.244 -102.337 138.8824 -138.183 114.2359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0264953440 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:1.0115,-1.3646,-1.6441;1.3312,-2.0861,-2.1943;.9422,-1.7275,-.7335;-2.1043,.0928,-.5507;2.1074,.0989,-1.2562;-.9087,-2.3168,1.2886;1.6966,.3249,1.71;2.0961,.555,.8457;-1.2297,.2696,-2.1093;-.8028,1.118,-1.8995;.8662,.8399,1.7201;-.508,-.3783,-2.0125;2.5178,.909,-.9031;1.8291,1.5842,-1.0291;-2.4871,.1049,.3524;-2.3009,-.7846,.7203;-1.8827,-2.3859,1.3757;-2.145,-2.9646,.6537;.1941,2.5357,-1.0899;-.125,2.3822,-.1742;.0487,3.4698,-1.2672;.795,-2.0592,.9731;1.396,-2.7396,1.2937;1.143,-1.1961,1.3267;-.669,1.7353,1.3698;-1.3922,1.1239,1.0626;-1.0763,2.3516,1.986; 0.000000 0.961991 0.000000 0.982716 1.553623 0.000000 3.609371 4.387643 3.553583 0.000000 1.869033 2.501293 2.228606 4.270386 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2.146798 4.265037 4.598261 3.203962 3.567635 3.697191 3.293574 5.359497 5.072412 0.980499 0.000000 4.305673 4.812910 3.586418 3.147019 5.387220 0.980351 4.502366 4.975980 4.429764 4.916351 4.252130 4.171300 5.950949 5.943278 2.759811 1.779988 0.000000 4.219423 4.578969 3.603551 3.286332 5.578161 1.533396 5.166667 5.514637 4.351088 4.998857 4.967776 4.059209 6.258631 6.270378 3.103235 2.186583 0.961792 0.000000 4.023411 4.886079 4.343030 3.397287 3.102663 5.515459 3.870972 3.359618 2.863882 1.912912 3.350103 3.136233 2.842650 1.892683 3.895914 4.530671 5.883409 6.226207 0.000000 4.182166 5.115316 4.282668 3.049691 3.371622 4.983368 3.331768 3.051549 3.070455 2.243674 2.636138 3.338596 3.112248 2.277330 3.323063 3.945045 5.312794 5.775291 0.981782 0.000000 4.943681 5.776809 5.300458 4.068516 3.949833 6.397879 4.633517 4.141490 3.547442 2.579810 4.063033 3.958918 3.575841 2.604197 4.513941 5.250801 6.708480 7.064252 0.961771 1.551689 0.000000 2.716479 3.212573 1.744774 3.919033 3.368921 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0.6587287 0.5748828 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= 2.79D-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 -2.34633311e-01 8.00260803e-01 2.92481934e-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 -0.000606815 0.003005234 -0.001125200 0.000742337 -0.002036266 -0.002035518 -0.000196785 -0.001183821 0.002035080 0.000359031 -0.000008569 -0.002020473 -0.001429811 -0.003023201 -0.001425587 0.003436167 0.000341722 -0.000390549 0.001578902 -0.000104941 0.002018203 0.001325565 0.000640698 -0.001574195 -0.002998806 -0.000343210 -0.001073742 0.001851810 0.003460509 0.000681589 -0.002506956 0.001702908 0.000151001 0.003029052 -0.002350492 -0.000043124 0.003078900 0.000421944 0.001044838 -0.002588157 0.002932545 -0.000667871 -0.002285155 0.000865710 0.000487862 -0.000318961 -0.001724309 0.000967889 -0.001989868 0.001235026 0.002412789 -0.001836288 -0.002845314 -0.002103303 0.001500835 -0.002764532 -0.002156337 -0.000867999 -0.000380410 0.002372505 -0.000171060 0.002896807 -0.000958024 -0.001343126 -0.000122260 -0.000133481 0.001459437 -0.002206347 0.000892094 0.000101650 -0.000226933 0.000303063 0.002153506 -0.000449148 -0.000239859 -0.000469995 0.000259653 0.000474479 -0.001007410 0.002006995 0.002105872 0.003460509 0.001702767 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.330578596723 -688.330579174666 -0.000000577942 -688.330579174481 0.000000000185 -688.330579181446 -0.000000006965 -688.330579181671 -0.000000000225 -688.330579181684 -0.000000000013 -688.330579182 6 6.859660771100e+02 -2.850698085297e+03 8.647727530715e+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) PT11338S Fri Sep 30 22:43:35 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 -0.762465 0.350018 0.411922 0.389490 0.365556 0.415020 -0.764094 0.372413 -0.722672 0.356942 0.393751 0.375573 -0.717666 0.360569 -0.813904 0.426519 -0.734495 0.311245 -0.751214 0.398242 0.350743 -0.767849 0.338034 0.429060 -0.779889 0.421391 0.347761 -0.00000 -19.13073 -19.13028 -19.12986 -19.12845 -19.12256 -19.11476 -19.11308 -19.11274 -19.11106 -1.02968 -1.02371 -1.01749 -1.01156 -1.01116 -1.00355 -1.00062 -0.99217 -0.98833 -0.54912 -0.54672 -0.53476 -0.53343 -0.53058 -0.52533 -0.52295 -0.52101 -0.51869 -0.44551 -0.42720 -0.42372 -0.40706 -0.39808 -0.39159 -0.38789 -0.38135 -0.36668 -0.33331 -0.33125 -0.32774 -0.32540 -0.32011 -0.31931 -0.31828 -0.31356 -0.31194 0.00465 0.03797 0.04679 0.05920 0.07197 0.08486 0.09119 0.10524 0.10742 0.11500 0.12561 0.13144 0.13779 0.14759 0.14945 0.15559 0.15845 0.16470 0.17310 0.18119 0.19191 0.19765 0.20389 0.20845 0.21635 0.22201 0.23134 0.23711 0.24057 0.24730 0.24898 0.25253 0.25998 0.26533 0.26694 0.26886 0.27315 0.27639 0.28408 0.28451 0.29548 0.29695 0.29910 0.31274 0.33314 0.34844 0.38078 0.42262 0.44390 0.44589 0.46324 0.46670 0.49193 0.50145 0.51530 0.53117 0.53839 0.54766 0.54952 0.55315 0.56672 0.57983 0.58157 0.60740 0.61587 0.61751 0.62403 0.64676 0.65034 0.67055 0.67868 0.69156 0.93153 0.94029 0.95462 0.96334 0.97058 0.97952 1.00140 1.00787 1.02514 1.02699 1.03576 1.04413 1.04868 1.05662 1.06117 1.06699 1.07120 1.07640 1.07988 1.08761 1.09986 1.11054 1.11879 1.12305 1.13490 1.14140 1.17309 1.21729 1.23276 1.24625 1.26633 1.28196 1.29043 1.30275 1.31852 1.32184 1.32854 1.34375 1.35000 1.36793 1.37234 1.39610 1.40077 1.41606 1.43535 1.44768 1.45235 1.46956 1.47779 1.50029 1.50589 1.53339 1.55237 1.56992 1.57042 1.59796 1.60035 1.62591 1.62990 1.65344 1.68496 1.69605 1.70818 1.72304 1.73905 1.75558 1.76083 1.77059 1.78588 1.81892 1.83851 1.84604 2.02196 2.04062 2.04822 2.05106 2.06458 2.15608 2.22742 2.25353 2.28111 2.32596 2.34675 2.35229 2.36339 2.36951 2.38474 2.39365 2.44016 2.46461 2.52987 2.54367 2.56263 2.58392 2.61318 2.66558 2.68666 2.69612 2.70804 2.72320 2.73953 2.74814 2.77754 2.79493 2.81778 2.82277 2.84424 2.88035 3.07130 3.07452 3.08372 3.09019 3.09710 3.10133 3.10362 3.11693 3.12270 3.12647 3.14491 3.15291 3.16045 3.16695 3.17755 3.19694 3.20686 3.21738 3.29233 3.29832 3.31666 3.32389 3.33285 3.33996 3.34681 3.35847 3.40274 3.67464 3.69411 3.70723 3.71586 3.71957 3.73194 3.73378 3.76489 3.78521 3.90552 3.90920 3.91369 3.92200 3.92757 3.94081 3.94422 3.95252 3.95777 4.99845 5.00495 5.01665 5.02508 5.03435 5.04284 5.04478 5.06008 5.08089 5.36362 5.37525 5.39042 5.43468 5.45020 5.46930 5.47458 5.49774 5.55016 5.64355 5.65261 5.66315 5.66637 5.67713 5.68383 5.74839 5.76224 5.79764 49.87998 49.90837 49.91674 49.91809 49.92093 49.92807 49.93617 49.95519 49.97731 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 -0.762490 0.358080 0.395606 0.382586 0.380145 0.416304 -0.768087 0.364218 -0.749992 0.368360 0.398331 0.389861 -0.747134 0.378574 -0.798113 0.417964 -0.749415 0.319195 -0.754281 0.389165 0.362966 -0.739777 0.337510 0.414952 -0.770209 0.407996 0.357684 -0.00000 -5.34909444e-01 8.09536377e-01 2.10728667e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3596 2.0576 0.0536 2.4668 -55.5591 -51.8468 -70.8802 -27.0808 -3.3638 16.2563 3.8696 7.5819 -11.4516 -27.0808 -3.3638 16.2563 3.3593 28.0865 -3.6768 -6.1054 -12.4106 24.3996 -16.5369 6.2196 -12.8005 11.7745 -1061.7874 -780.3517 -775.1337 -230.4991 -69.5185 -173.4609 134.4954 -20.3868 110.4753 -337.7921 -293.8093 -187.5744 -13.8415 24.4497 -29.5482 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3305792 4.732E-9 1.755E-5 -18.1946941,24.7808527,-6.5861586,-9.1910036,-2.9373343,5.1588251 C01 [X(H18O9)] 0.4151752 -0.87707 0.0172921 0.000026370 -0.000000338 -0.000010339 -0.000009199 -0.000011938 0.000009036 -0.000002094 0.000000740 0.000007037 -0.000011203 0.000015968 0.000020053 0.000018403 0.000023499 0.000004402 -0.000037675 0.000030460 -0.000010523 0.000033419 0.000001729 -0.000005245 0.000001924 0.000007777 0.000024187 0.000032471 -0.000026492 -0.000015933 -0.000002727 0.000003265 0.000021206 -0.000053264 0.000015151 -0.000014685 -0.000017597 0.000017463 -0.000021986 -0.000030193 -0.000009985 0.000012075 0.000028607 -0.000008866 0.000000479 0.000021598 -0.000017076 -0.000013210 -0.000002798 -0.000005464 -0.000016306 0.000008870 -0.000038250 -0.000003344 -0.000008499 0.000010224 -0.000000622 -0.000009301 0.000011785 0.000022702 0.000012511 0.000009411 -0.000030532 0.000001602 -0.000006461 -0.000004265 0.000035688 -0.000010813 0.000007790 -0.000002887 0.000005711 0.000003277 -0.000020613 0.000000106 0.000002312 -0.000005992 -0.000031066 0.000027202 -0.000001328 0.000006803 -0.000002423 -0.000006094 0.000006659 -0.000012343 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:1.0952,-1.4499,-1.6927;1.3642,-2.1546,-2.2943;1.0217,-1.8559,-.8001;-2.0296,.0953,-.5675;2.0578,.1014,-1.3518;-.913,-2.3689,1.2965;1.5961,.3317,1.6288;1.9969,.5663,.7649;-1.0468,.3149,-2.0813;-.6266,1.1619,-1.8343;.7735,.8628,1.6582;-.3282,-.3445,-2.0036;2.4449,.9274,-1.0012;1.7353,1.5919,-1.1027;-2.4908,.0983,.3002;-2.3103,-.7832,.6922;-1.8827,-2.3596,1.4598;-2.2352,-3.0824,.9261;.2057,2.6176,-1.028;-.146,2.52,-.1155;.0826,3.5422,-1.2743;.8132,-2.1708,.9487;1.4056,-2.8221,1.3445;1.1142,-1.2861,1.2817;-.7501,1.8373,1.4297;-1.4566,1.2194,1.1108;-1.1479,2.382,2.1196; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF61 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:1.0952,-1.4499,-1.6927;1.3642,-2.1546,-2.2943;1.0216,-1.8559,-.8001;-2.0296,.0953,-.5675;2.0578,.1014,-1.3518;-.913,-2.3689,1.2965;1.5961,.3317,1.6288;1.9969,.5663,.7649;-1.0468,.3149,-2.0813;-.6266,1.1619,-1.8343;.7735,.8628,1.6582;-.3282,-.3445,-2.0036;2.4449,.9274,-1.0012;1.7353,1.5919,-1.1027;-2.4908,.0983,.3002;-2.3103,-.7832,.6922;-1.8827,-2.3596,1.4598;-2.2352,-3.0824,.9261;.2057,2.6176,-1.028;-.146,2.52,-.1155;.0826,3.5422,-1.2743;.8132,-2.1708,.9487;1.4056,-2.8221,1.3445;1.1142,-1.2861,1.2817;-.7501,1.8373,1.4297;-1.4566,1.2194,1.1108;-1.1479,2.382,2.1196; Optimization 9Agua-solo CONF61 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/CONF61/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 R31 1 1 1 1 3 4 4 5 6 6 7 7 7 8 9 9 10 11 13 14 15 15 16 17 19 19 20 22 22 25 25 2 3 5 12 22 9 15 13 17 22 8 11 24 13 10 12 19 25 14 19 16 26 17 18 20 21 25 23 24 26 27 0.9648 0.9834 1.8572 1.8288 1.7891 1.8182 0.9826 0.9773 0.9834 1.772 0.9808 0.9796 1.7233 1.8575 0.9772 0.9784 1.8606 1.823 0.9774 1.8433 0.9815 1.7273 1.8047 0.9651 0.9827 0.9646 1.7941 0.9653 0.9921 0.9912 0.9648 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 5 8 8 11 4 4 10 5 5 8 13 4 4 16 6 6 16 10 10 10 14 14 20 3 3 3 6 6 23 11 11 11 20 20 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 14 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 3 5 12 5 12 12 11 24 24 10 12 12 8 14 14 19 16 26 26 16 18 18 14 20 21 20 21 21 6 23 24 23 24 24 20 26 27 26 27 27 106.5763 125.454 123.5366 102.5343 110.2196 85.9692 103.8799 99.2873 106.2694 97.2762 104.4417 104.3714 94.6624 104.4641 93.2048 167.5671 105.2842 97.7794 106.5776 99.8578 105.1454 109.4173 85.3097 99.4696 125.6046 106.2202 128.9623 106.6578 108.9676 116.6174 97.8006 116.2334 109.2305 106.1298 91.7157 107.6238 123.832 101.5419 122.6753 106.7441 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 1 9 1 17 7 9 7 1 15 19 7 15 1 9 1 17 7 9 7 1 15 19 7 15 3 4 5 6 8 10 11 12 16 20 24 26 3 4 5 6 8 10 11 12 16 20 24 26 22 15 13 22 13 19 25 9 17 25 22 25 22 15 13 22 13 19 25 9 17 25 22 25 4 7 7 4 3 5 1 6 1 1 4 1 4 7 7 4 3 5 1 6 1 1 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.4263 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.628 168.576 173.4529 172.6783 175.5802 171.9719 177.9568 178.6044 163.5279 174.2953 170.1318 190.7488 173.1709 184.6645 176.9657 171.9997 190.7358 184.1293 172.9143 176.605 182.5765 174.0086 175.462 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2 2 3 3 5 5 2 2 3 3 12 12 2 2 2 5 5 5 12 12 12 11 11 24 24 8 8 8 11 11 11 8 8 8 24 24 24 10 10 12 12 4 4 4 12 12 12 4 4 26 26 4 4 4 16 16 16 16 16 16 18 18 18 5 8 13 13 13 10 10 10 14 14 14 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 13 13 14 14 14 19 19 19 19 19 19 19 19 19 9 9 9 9 9 9 13 13 13 13 13 13 22 22 22 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 19 19 19 19 19 19 17 17 17 17 25 25 25 25 25 25 22 22 22 22 22 22 14 14 19 19 19 25 25 25 25 25 25 25 25 25 4 10 4 10 4 10 8 14 8 14 8 14 6 23 24 6 23 24 6 23 24 5 14 5 14 3 6 23 3 6 23 20 26 27 20 26 27 16 26 16 26 14 20 21 14 20 21 6 18 6 18 11 20 27 11 20 27 3 23 24 3 23 24 19 19 10 20 21 11 26 27 11 26 27 11 26 27 124.881 -135.0889 -3.8054 96.2246 -105.0215 -4.9915 -135.1998 132.0676 -14.6215 -107.3542 95.0212 2.2885 -101.7668 35.7912 146.6927 124.2908 -98.1513 12.7503 37.0888 174.6468 -74.4517 -97.5938 6.9318 9.9415 114.467 -15.3468 -126.6287 104.3544 91.1106 -20.1714 -149.1882 -4.8708 96.8965 -136.3444 -106.9698 -5.2025 121.5565 -127.4121 -19.0964 -21.2909 87.0248 114.8479 9.0935 -108.153 9.7896 -95.9648 146.7888 47.0137 -62.9245 -55.3422 -165.2804 -71.9146 21.3525 150.7691 35.3781 128.6452 -101.9383 -52.9609 171.5473 51.5021 59.4324 -76.0594 163.8953 65.0929 -30.5611 -67.4269 31.0872 159.345 90.5823 -16.9987 -135.7793 5.244 -102.337 138.8824 -138.183 114.2359 -4.5446 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00043 0.00062 0.00070 0.00117 0.00131 0.00152 0.00176 0.00215 0.00257 0.00273 0.00366 0.00383 0.00407 0.00448 0.00477 0.00520 0.00552 0.00561 0.00614 0.00680 0.00754 0.00769 0.00833 0.00848 0.00881 0.00915 0.00973 0.00996 0.01027 0.01073 0.01137 0.01219 0.01233 0.01247 0.01268 0.01298 0.01319 0.01373 0.01399 0.01446 0.01457 0.01569 0.01578 0.01669 0.01815 0.01892 0.02043 0.03715 0.03925 0.04133 0.04365 0.04418 0.04659 0.04875 0.05315 0.06291 0.32097 0.34034 0.36319 0.40701 0.42589 0.42741 0.43774 0.43964 0.44695 0.45206 0.46273 0.47045 0.47625 0.52585 0.52643 0.52775 0.52832 0.52867 Angle between quadratic step and forces= 69.09 degrees. 1 2 3 0.00176521 0.00000402 0.00000000 0.00000578 0.00000145 0.00000145 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 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 1.82324 1.85833 3.50962 3.45596 3.38094 3.43596 1.85687 1.84679 1.85832 3.34860 1.85349 1.85116 3.25664 3.51013 1.84661 1.84894 3.51609 3.44499 1.84709 3.48324 1.85485 3.26415 3.41039 1.82385 1.85713 1.82289 3.39034 1.82420 1.87488 1.87313 1.82316 1.86011 2.18959 2.15612 1.78956 1.92370 1.50045 1.81305 1.73289 1.85475 1.69779 1.82285 1.82162 1.65217 1.82324 1.62673 2.92460 1.83756 1.70657 1.86013 1.74285 1.83513 1.90969 1.48894 1.73607 2.19221 1.85389 2.25082 1.86153 1.90184 2.03536 1.70694 2.02866 1.90643 1.85231 1.60074 1.87839 2.16128 1.77224 2.14109 1.86304 2.97450 3.04783 2.94221 3.02732 3.01380 3.06445 3.00148 3.10593 3.11723 2.85410 3.04203 2.96936 3.32920 3.02240 3.22300 3.08863 3.00196 3.32897 3.21366 3.01792 3.08234 3.18656 3.03702 3.06239 2.17959 -2.35775 -0.06642 1.67944 -1.83297 -0.08712 -2.35968 2.30501 -0.25519 -1.87368 1.65843 0.03994 -1.77617 0.62467 2.56027 2.16928 -1.71306 0.22253 0.64732 3.04816 -1.29943 -1.70333 0.12098 0.17351 1.99783 -0.26785 -2.21009 1.82133 1.59018 -0.35206 -2.60383 -0.08501 1.69116 -2.37966 -1.86698 -0.09080 2.12156 -2.22376 -0.33330 -0.37160 1.51887 2.00447 0.15871 -1.88763 0.17086 -1.67490 2.56195 0.82054 -1.09824 -0.96590 -2.88469 -1.25515 0.37267 2.63142 0.61746 2.24528 -1.77916 -0.92434 2.99407 0.89888 1.03729 -1.32749 2.86051 1.13609 -0.53339 -1.17682 0.54257 2.78109 1.58096 -0.29668 -2.36980 0.09153 -1.78612 2.42396 -2.41175 1.99379 -0.07932 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00003 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00191 0.00059 0.00008 0.00063 -0.00008 -0.00016 -0.00011 0.00125 -0.00006 0.00014 0.00037 0.00008 0.00004 -0.00004 -0.00043 -0.00236 -0.00011 0.00114 -0.00004 -0.00006 0.00050 -0.00002 -0.00013 -0.00001 0.00154 -0.00001 -0.00003 -0.00004 -0.00001 -0.00020 0.00585 -0.00335 -0.00054 -0.00133 -0.00028 0.00023 -0.00025 -0.00091 -0.00072 0.00019 0.00006 0.00180 0.00014 -0.00067 -0.00115 0.00004 -0.00008 0.00164 -0.00207 0.00007 -0.00074 -0.00044 -0.00050 -0.00190 0.00136 0.00131 0.00002 -0.00145 0.00004 0.00046 0.00027 0.00101 -0.00010 -0.00199 0.00030 0.00179 0.00053 -0.00098 0.00016 0.00119 -0.00010 -0.00160 0.00120 -0.00049 0.00067 0.00155 -0.00030 -0.00009 -0.00009 0.00097 -0.00043 -0.00022 0.00071 0.00013 0.00060 0.00032 -0.00146 -0.00122 -0.00013 -0.00009 0.00013 -0.00034 -0.00007 -0.00700 -0.00776 -0.00160 -0.00236 -0.00100 -0.00176 -0.00266 -0.00212 0.00024 0.00078 -0.00112 -0.00058 0.00898 0.00771 0.00785 0.00231 0.00104 0.00119 0.00274 0.00147 0.00162 0.00097 0.00114 -0.00003 0.00014 -0.00073 0.00033 -0.00064 -0.00070 0.00036 -0.00061 -0.00080 -0.00064 0.00113 -0.00080 -0.00064 0.00114 -0.00039 0.00137 -0.00048 0.00128 0.00081 -0.00054 0.00072 0.00055 -0.00080 0.00047 0.00204 0.00317 0.00160 0.00273 0.00078 -0.00121 -0.00199 0.00102 -0.00098 -0.00176 -0.00289 -0.00146 -0.00228 -0.00431 -0.00288 -0.00370 0.00509 0.00339 -0.00352 -0.00422 -0.00117 0.00044 0.00039 0.00032 0.00101 0.00096 0.00088 -0.00235 -0.00240 -0.00248 0.00001 0.00002 0.00191 0.00059 0.00008 0.00063 -0.00008 -0.00016 -0.00011 0.00125 -0.00006 0.00014 0.00036 0.00008 0.00004 -0.00004 -0.00043 -0.00236 -0.00011 0.00114 -0.00004 -0.00005 0.00050 -0.00002 -0.00013 -0.00001 0.00154 -0.00001 -0.00003 -0.00004 -0.00001 -0.00021 0.00586 -0.00335 -0.00054 -0.00133 -0.00028 0.00023 -0.00025 -0.00091 -0.00072 0.00019 0.00006 0.00180 0.00014 -0.00067 -0.00115 0.00003 -0.00008 0.00164 -0.00207 0.00006 -0.00074 -0.00044 -0.00050 -0.00190 0.00136 0.00131 0.00001 -0.00145 0.00004 0.00046 0.00027 0.00102 -0.00010 -0.00199 0.00030 0.00179 0.00053 -0.00098 0.00016 0.00119 -0.00010 -0.00160 0.00120 -0.00049 0.00067 0.00155 -0.00030 -0.00009 -0.00009 0.00097 -0.00043 -0.00022 0.00071 0.00013 0.00060 0.00032 -0.00146 -0.00122 -0.00013 -0.00009 0.00013 -0.00034 -0.00007 -0.00700 -0.00776 -0.00160 -0.00236 -0.00100 -0.00176 -0.00266 -0.00212 0.00024 0.00078 -0.00112 -0.00058 0.00898 0.00771 0.00785 0.00231 0.00104 0.00119 0.00274 0.00147 0.00162 0.00097 0.00113 -0.00003 0.00013 -0.00073 0.00034 -0.00064 -0.00070 0.00037 -0.00061 -0.00080 -0.00064 0.00114 -0.00080 -0.00064 0.00114 -0.00039 0.00137 -0.00048 0.00128 0.00081 -0.00054 0.00072 0.00055 -0.00080 0.00047 0.00204 0.00317 0.00160 0.00273 0.00079 -0.00121 -0.00199 0.00102 -0.00098 -0.00176 -0.00289 -0.00146 -0.00228 -0.00431 -0.00288 -0.00370 0.00509 0.00339 -0.00352 -0.00422 -0.00117 0.00044 0.00039 0.00032 0.00101 0.00096 0.00088 -0.00235 -0.00240 -0.00248 1.82324 1.85835 3.51153 3.45655 3.38103 3.43659 1.85679 1.84663 1.85820 3.34985 1.85343 1.85130 3.25701 3.51021 1.84666 1.84891 3.51566 3.44263 1.84698 3.48438 1.85482 3.26409 3.41089 1.82383 1.85700 1.82288 3.39188 1.82419 1.87485 1.87309 1.82314 1.85990 2.19544 2.15276 1.78902 1.92236 1.50017 1.81327 1.73264 1.85384 1.69707 1.82304 1.82169 1.65397 1.82338 1.62606 2.92345 1.83759 1.70649 1.86177 1.74078 1.83520 1.90895 1.48849 1.73557 2.19031 1.85525 2.25212 1.86154 1.90039 2.03540 1.70741 2.02893 1.90745 1.85221 1.59875 1.87869 2.16307 1.77277 2.14011 1.86320 2.97569 3.04773 2.94061 3.02852 3.01332 3.06512 3.00303 3.10563 3.11714 2.85401 3.04300 2.96892 3.32897 3.02312 3.22313 3.08924 3.00228 3.32750 3.21245 3.01780 3.08225 3.18669 3.03668 3.06232 2.17259 -2.36551 -0.06802 1.67708 -1.83397 -0.08888 -2.36234 2.30290 -0.25496 -1.87291 1.65731 0.03936 -1.76719 0.63238 2.56812 2.17160 -1.71202 0.22372 0.65007 3.04964 -1.29781 -1.70236 0.12212 0.17348 1.99796 -0.26858 -2.20975 1.82069 1.58948 -0.35169 -2.60443 -0.08582 1.69052 -2.37852 -1.86778 -0.09144 2.12270 -2.22415 -0.33192 -0.37207 1.52015 2.00528 0.15817 -1.88690 0.17141 -1.67570 2.56241 0.82259 -1.09507 -0.96430 -2.88196 -1.25436 0.37146 2.62943 0.61848 2.24430 -1.78092 -0.92723 2.99261 0.89660 1.03298 -1.33037 2.85681 1.14118 -0.53000 -1.18034 0.53835 2.77993 1.58140 -0.29629 -2.36948 0.09253 -1.78516 2.42484 -2.41410 1.99139 -0.08179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.011429 0.001766 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.109958e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.6448828974 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) -0.0260893044 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.964815 0.000000 0.983386 1.561818 0.000000 3.663085 4.422868 3.629240 0.000000 1.857211 2.541425 2.282325 4.161922 0.000000 3.716592 4.257428 2.898597 3.285312 4.684190 0.000000 3.802311 4.650416 3.318907 4.245636 3.024970 3.701272 0.000000 3.304237 4.142745 3.044228 4.267315 2.168046 4.167213 0.980824 0.000000 2.802463 3.457847 3.260766 1.818232 3.196237 4.316320 4.555293 4.174765 0.000000 3.131420 3.895318 3.590698 2.170465 2.926237 4.727600 4.197967 3.740790 0.977186 0.000000 4.084169 5.007555 3.673667 3.660597 3.359929 3.663176 0.979593 1.543564 4.194971 3.774557 0.000000 1.828814 2.495006 2.356853 2.269496 2.513223 3.915437 4.165880 3.728305 0.978418 1.544931 4.009959 0.000000 2.819812 3.512650 3.132541 4.571805 0.977279 5.236465 2.827064 1.857482 3.705887 3.191056 3.141648 3.211295 0.000000 3.163936 3.948920 3.533905 4.086685 1.545199 5.334632 3.011500 2.146769 3.213802 2.509715 3.013227 2.969739 0.977437 0.000000 4.384980 5.164100 4.167357 0.982613 4.839262 3.093390 4.303813 4.535943 2.793518 3.026971 3.617237 3.190652 5.171260 4.696726 0.000000 4.210662 4.929676 3.805166 1.561233 4.903095 2.198103 4.168954 4.514248 3.239611 3.605782 3.626587 3.374683 5.329672 5.022964 0.981546 0.000000 4.431024 4.967670 3.714315 3.187163 5.430401 0.983379 4.401611 4.908718 4.515714 4.982960 4.180774 4.297923 5.965668 5.938999 2.784950 1.804702 0.000000 4.540363 4.918076 3.884726 3.517220 5.809914 1.547405 5.179674 5.590160 4.690299 5.312375 5.015263 4.440239 6.457263 6.459935 3.251786 2.312258 0.965137 0.000000 4.216382 5.071470 4.553048 3.401530 3.141099 5.614264 3.770641 3.260578 2.824977 1.860635 3.258468 3.164006 2.805671 1.843253 3.921954 4.566702 5.943345 6.501271 0.000000 4.448343 5.373925 4.580404 3.103348 3.497773 5.146134 3.296443 3.030589 3.088322 2.242641 2.595761 3.435529 3.167571 2.318484 3.396307 4.030786 5.413674 6.069254 0.982750 0.000000 5.110858 5.927537 5.499592 4.103852 3.968100 6.522295 4.585385 4.083963 3.513088 2.546043 4.031833 3.975762 3.534371 2.562073 4.578341 5.319942 6.794735 7.355165 0.964633 1.561988 0.000000 2.752539 3.289543 1.789117 3.938988 3.464780 1.772005 2.708930 2.987803 4.338191 4.574397 3.115743 3.654348 4.007974 4.383774 4.060303 3.427417 2.750404 3.181835 5.215946 4.904732 6.173635 0.000000 3.347266 3.699782 2.383351 4.895717 4.030223 2.363068 3.172341 3.488110 5.252829 5.486994 3.751877 4.511600 4.543288 5.057851 4.980170 4.288434 3.322744 3.674053 6.054744 5.751298 7.008037 0.965325 0.000000 2.978997 3.688461 2.160354 3.900164 3.122654 2.298360 1.723341 2.116009 4.306208 4.328097 2.208031 3.709478 3.447011 3.788726 3.984497 3.511051 3.188402 3.817320 4.625935 4.245762 5.559593 0.992142 1.564718 0.000000 4.894919 5.854367 4.663762 2.942814 4.316752 4.211408 2.794886 3.098995 3.838361 3.335462 1.823011 4.089695 4.116463 3.556830 2.707348 3.137660 4.347139 5.163557 2.750049 1.794090 3.303257 4.329019 5.134666 3.640479 0.000000 4.636438 5.561966 4.387550 2.099671 4.434530 3.633943 3.221075 3.531706 3.343054 3.060419 2.323808 3.663138 4.446042 3.902176 1.727312 2.216868 3.621149 4.375598 3.048381 2.216508 3.667829 4.083115 4.957913 3.593827 0.991218 0.000000 5.852173 6.809770 5.584850 3.636780 5.246674 4.827296 3.460360 3.875789 4.682988 4.170560 2.492510 5.010558 4.976238 4.395504 3.213790 3.661504 4.843311 5.697863 3.434355 2.453260 3.791876 5.093592 5.848400 4.390171 0.964773 1.569813 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:-.0103,2.0585,1.3871;-.2151,2.7965,1.9739;-.7349,2.0182,.7235;-.5685,-1.5608,1.302;1.5111,1.9114,.332;-2.8378,.2616,-.2219;.2751,.7372,-2.1669;.9903,1.1286,-1.6216;.651,-.5443,2.1883;1.4114,-.7233,1.6012;.3377,-.2228,-1.9826;.3965,.3776,1.9817;2.1979,1.6936,-.3282;2.4701,.7816,-.1055;-1.1199,-2.1313,.7224;-1.9129,-1.5937,.5089;-3.3132,-.5628,.0258;-3.827,-.3318,.8095;2.6089,-1.0291,.2104;2.005,-1.4665,-.4297;3.4013,-1.5768,.2617;-1.7955,1.6251,-.6627;-2.228,2.3687,-1.1008;-1.091,1.3098,-1.2861;.5624,-1.9319,-1.3894;-.1069,-2.0924,-.6761;.547,-2.7065,-1.9644; 0.8028093 0.6587287 0.5748828 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= 2.79D-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= 315 314 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.330579181676 -688.330579182 1 6.859660816280e+02 -2.850698107586e+03 8.647727708424e+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= 3.94D+01 1.48D+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= 1.21D+00 1.66D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.19D-02 1.31D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.13D-05 4.25D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 4.58D-08 1.87D-05. 50 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 4.91D-11 5.48D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 3.77D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 458 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.381 -1.191 99.244 -0.223 1.818 96.971 94.406 -2.008 92.914 -0.490 2.427 89.577 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4378.600S Fri Sep 30 22:52:44 2022 -19.13073 -19.13028 -19.12986 -19.12845 -19.12256 -19.11476 -19.11308 -19.11274 -19.11106 -1.02968 -1.02371 -1.01749 -1.01156 -1.01116 -1.00355 -1.00062 -0.99217 -0.98833 -0.54912 -0.54672 -0.53476 -0.53343 -0.53058 -0.52533 -0.52295 -0.52101 -0.51869 -0.44551 -0.42720 -0.42372 -0.40706 -0.39808 -0.39159 -0.38789 -0.38135 -0.36668 -0.33331 -0.33125 -0.32774 -0.32540 -0.32011 -0.31931 -0.31828 -0.31356 -0.31194 0.00465 0.03797 0.04679 0.05920 0.07197 0.08486 0.09119 0.10524 0.10742 0.11500 0.12561 0.13144 0.13779 0.14759 0.14945 0.15559 0.15845 0.16470 0.17310 0.18119 0.19191 0.19765 0.20389 0.20845 0.21635 0.22201 0.23134 0.23711 0.24057 0.24730 0.24898 0.25253 0.25998 0.26533 0.26694 0.26886 0.27315 0.27639 0.28408 0.28451 0.29548 0.29695 0.29910 0.31274 0.33314 0.34844 0.38078 0.42262 0.44390 0.44589 0.46324 0.46670 0.49193 0.50145 0.51530 0.53117 0.53839 0.54766 0.54952 0.55315 0.56672 0.57983 0.58157 0.60740 0.61587 0.61751 0.62403 0.64676 0.65034 0.67055 0.67868 0.69156 0.93153 0.94029 0.95462 0.96334 0.97058 0.97952 1.00140 1.00787 1.02514 1.02699 1.03576 1.04413 1.04868 1.05662 1.06117 1.06699 1.07120 1.07640 1.07988 1.08761 1.09986 1.11054 1.11879 1.12305 1.13490 1.14140 1.17309 1.21729 1.23276 1.24625 1.26633 1.28196 1.29043 1.30275 1.31852 1.32184 1.32854 1.34375 1.35000 1.36793 1.37234 1.39610 1.40077 1.41606 1.43535 1.44768 1.45235 1.46956 1.47779 1.50029 1.50589 1.53339 1.55237 1.56992 1.57042 1.59796 1.60035 1.62591 1.62990 1.65344 1.68496 1.69605 1.70818 1.72304 1.73905 1.75558 1.76083 1.77059 1.78588 1.81892 1.83851 1.84604 2.02196 2.04062 2.04822 2.05106 2.06458 2.15608 2.22742 2.25353 2.28111 2.32596 2.34675 2.35229 2.36339 2.36951 2.38474 2.39365 2.44016 2.46461 2.52987 2.54367 2.56263 2.58392 2.61318 2.66558 2.68666 2.69612 2.70804 2.72320 2.73953 2.74814 2.77754 2.79493 2.81778 2.82277 2.84424 2.88035 3.07130 3.07452 3.08372 3.09019 3.09710 3.10133 3.10362 3.11693 3.12270 3.12647 3.14491 3.15291 3.16045 3.16695 3.17755 3.19694 3.20686 3.21738 3.29233 3.29832 3.31666 3.32389 3.33285 3.33996 3.34681 3.35847 3.40274 3.67464 3.69411 3.70723 3.71586 3.71957 3.73194 3.73378 3.76489 3.78521 3.90552 3.90920 3.91369 3.92200 3.92757 3.94081 3.94422 3.95252 3.95777 4.99845 5.00495 5.01665 5.02508 5.03435 5.04284 5.04478 5.06008 5.08089 5.36362 5.37525 5.39042 5.43468 5.45020 5.46930 5.47458 5.49774 5.55016 5.64355 5.65261 5.66315 5.66637 5.67713 5.68383 5.74839 5.76224 5.79764 49.87998 49.90837 49.91674 49.91809 49.92093 49.92807 49.93617 49.95519 49.97731 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 -0.762490 0.358080 0.395606 0.382586 0.380145 0.416304 -0.768087 0.364218 -0.749992 0.368360 0.398331 0.389861 -0.747134 0.378574 -0.798113 0.417964 -0.749415 0.319195 -0.754281 0.389165 0.362966 -0.739777 0.337510 0.414952 -0.770210 0.407996 0.357684 -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 -0.008803 -0.005538 0.008229 0.011585 0.002437 -0.013916 -0.002150 0.012685 -0.004529 -0.00000 -5.34909381e-01 8.09536346e-01 2.10727155e-02 1.02381011e+02 -1.19112167e+00 9.92438153e+01 -2.23286202e-01 1.81817173e+00 9.69708712e+01 -16.0609 -13.1710 -0.0011 -0.0005 0.0006 2.1033 30.6484 53.8918 57.5175 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 29.9222 53.8211 57.3507 57.7863 62.1054 66.0917 74.8385 101.4060 162.9521 169.4406 173.8935 184.3445 188.6782 192.5332 202.5821 207.4416 214.6388 219.0628 224.8676 236.0414 246.3576 254.5290 258.6664 263.3818 274.3208 299.6565 382.6228 414.5788 438.0517 477.6446 488.5631 500.1392 513.9638 543.8336 558.7090 595.4584 597.5617 660.0566 679.1848 697.1538 698.3620 728.8665 737.3269 750.4161 756.8872 793.8500 891.0589 913.9523 1598.1806 1605.6521 1608.8939 1610.3826 1622.0252 1626.2300 1641.4642 1642.4187 1651.8041 3231.2489 3247.9757 3401.7875 3427.0342 3437.1538 3444.3364 3469.1425 3475.8231 3517.2386 3528.8792 3550.2630 3562.4750 3588.4608 3825.8148 3828.1193 3834.5829 3835.2503 3838.1982 5.4254 6.5293 6.6854 6.6512 6.5913 6.3865 6.8590 7.5875 2.2937 2.5958 2.6684 7.3362 3.5471 4.4278 4.5143 5.6259 2.3598 2.8582 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0952,-1.4499,-1.6927;1.3642,-2.1546,-2.2943;1.0217,-1.8559,-.8001;-2.0296,.0953,-.5675;2.0578,.1014,-1.3518;-.913,-2.3689,1.2965;1.5961,.3317,1.6288;1.9969,.5663,.7649;-1.0468,.3149,-2.0813;-.6266,1.1619,-1.8343;.7735,.8628,1.6582;-.3282,-.3445,-2.0036;2.4449,.9274,-1.0012;1.7353,1.5919,-1.1027;-2.4908,.0983,.3002;-2.3103,-.7832,.6922;-1.8827,-2.3596,1.4598;-2.2352,-3.0824,.9261;.2057,2.6176,-1.028;-.146,2.52,-.1155;.0826,3.5422,-1.2743;.8132,-2.1708,.9487;1.4056,-2.8221,1.3445;1.1142,-1.2861,1.2817;-.7501,1.8373,1.4297;-1.4566,1.2194,1.1108;-1.1479,2.382,2.1196; Gaussian 16 30-Sep-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:1.0952,-1.4499,-1.6927;1.3642,-2.1546,-2.2943;1.0216,-1.8559,-.8001;-2.0296,.0953,-.5675;2.0578,.1014,-1.3518;-.913,-2.3689,1.2965;1.5961,.3317,1.6288;1.9969,.5663,.7649;-1.0468,.3149,-2.0813;-.6266,1.1619,-1.8343;.7735,.8628,1.6582;-.3282,-.3445,-2.0036;2.4449,.9274,-1.0012;1.7353,1.5919,-1.1027;-2.4908,.0983,.3002;-2.3103,-.7832,.6922;-1.8827,-2.3596,1.4598;-2.2352,-3.0824,.9261;.2057,2.6176,-1.028;-.146,2.52,-.1155;.0826,3.5422,-1.2743;.8132,-2.1708,.9487;1.4056,-2.8221,1.3445;1.1142,-1.2861,1.2817;-.7501,1.8373,1.4297;-1.4566,1.2194,1.1108;-1.1479,2.382,2.1196; 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 CONF61 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 45 611.6448828974 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) -0.0260893044 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964815 0.000000 0.983386 1.561818 0.000000 3.663085 4.422868 3.629240 0.000000 1.857211 2.541425 2.282325 4.161922 0.000000 3.716592 4.257428 2.898597 3.285312 4.684190 0.000000 3.802311 4.650416 3.318907 4.245636 3.024970 3.701272 0.000000 3.304237 4.142745 3.044228 4.267315 2.168046 4.167213 0.980824 0.000000 2.802463 3.457847 3.260766 1.818232 3.196237 4.316320 4.555293 4.174765 0.000000 3.131420 3.895318 3.590698 2.170465 2.926237 4.727600 4.197967 3.740790 0.977186 0.000000 4.084169 5.007555 3.673667 3.660597 3.359929 3.663176 0.979593 1.543564 4.194971 3.774557 0.000000 1.828814 2.495006 2.356853 2.269496 2.513223 3.915437 4.165880 3.728305 0.978418 1.544931 4.009959 0.000000 2.819812 3.512650 3.132541 4.571805 0.977279 5.236465 2.827064 1.857482 3.705887 3.191056 3.141648 3.211295 0.000000 3.163936 3.948920 3.533905 4.086685 1.545199 5.334632 3.011500 2.146769 3.213802 2.509715 3.013227 2.969739 0.977437 0.000000 4.384980 5.164100 4.167357 0.982613 4.839262 3.093390 4.303813 4.535943 2.793518 3.026971 3.617237 3.190652 5.171260 4.696726 0.000000 4.210662 4.929676 3.805166 1.561233 4.903095 2.198103 4.168954 4.514248 3.239611 3.605782 3.626587 3.374683 5.329672 5.022964 0.981546 0.000000 4.431024 4.967670 3.714315 3.187163 5.430401 0.983379 4.401611 4.908718 4.515714 4.982960 4.180774 4.297923 5.965668 5.938999 2.784950 1.804702 0.000000 4.540363 4.918076 3.884726 3.517220 5.809914 1.547405 5.179674 5.590160 4.690299 5.312375 5.015263 4.440239 6.457263 6.459935 3.251786 2.312258 0.965137 0.000000 4.216382 5.071470 4.553048 3.401530 3.141099 5.614264 3.770641 3.260578 2.824977 1.860635 3.258468 3.164006 2.805671 1.843253 3.921954 4.566702 5.943345 6.501271 0.000000 4.448343 5.373925 4.580404 3.103348 3.497773 5.146134 3.296443 3.030589 3.088322 2.242641 2.595761 3.435529 3.167571 2.318484 3.396307 4.030786 5.413674 6.069254 0.982750 0.000000 5.110858 5.927537 5.499592 4.103852 3.968100 6.522295 4.585385 4.083963 3.513088 2.546043 4.031833 3.975762 3.534371 2.562073 4.578341 5.319942 6.794735 7.355165 0.964633 1.561988 0.000000 2.752539 3.289543 1.789117 3.938988 3.464780 1.772005 2.708930 2.987803 4.338191 4.574397 3.115743 3.654348 4.007974 4.383774 4.060303 3.427417 2.750404 3.181835 5.215946 4.904732 6.173635 0.000000 3.347266 3.699782 2.383351 4.895717 4.030223 2.363068 3.172341 3.488110 5.252829 5.486994 3.751877 4.511600 4.543288 5.057851 4.980170 4.288434 3.322744 3.674053 6.054744 5.751298 7.008037 0.965325 0.000000 2.978997 3.688461 2.160354 3.900164 3.122654 2.298360 1.723341 2.116009 4.306208 4.328097 2.208031 3.709478 3.447011 3.788726 3.984497 3.511051 3.188402 3.817320 4.625935 4.245762 5.559593 0.992142 1.564718 0.000000 4.894919 5.854367 4.663762 2.942814 4.316752 4.211408 2.794886 3.098995 3.838361 3.335462 1.823011 4.089695 4.116463 3.556830 2.707348 3.137660 4.347139 5.163557 2.750049 1.794090 3.303257 4.329019 5.134666 3.640479 0.000000 4.636438 5.561966 4.387550 2.099671 4.434530 3.633943 3.221075 3.531706 3.343054 3.060419 2.323808 3.663138 4.446042 3.902176 1.727312 2.216868 3.621149 4.375598 3.048381 2.216508 3.667829 4.083115 4.957913 3.593827 0.991218 0.000000 5.852173 6.809770 5.584850 3.636780 5.246674 4.827296 3.460360 3.875789 4.682988 4.170560 2.492510 5.010558 4.976238 4.395504 3.213790 3.661504 4.843311 5.697863 3.434355 2.453260 3.791876 5.093592 5.848400 4.390171 0.964773 1.569813 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:-.0103,2.0585,1.3871;-.2151,2.7965,1.9739;-.7349,2.0182,.7235;-.5685,-1.5608,1.302;1.5111,1.9114,.332;-2.8378,.2616,-.2219;.2751,.7372,-2.1669;.9903,1.1286,-1.6216;.651,-.5443,2.1883;1.4114,-.7233,1.6012;.3377,-.2228,-1.9826;.3965,.3776,1.9817;2.1979,1.6936,-.3282;2.4701,.7816,-.1055;-1.1199,-2.1313,.7224;-1.9129,-1.5937,.5089;-3.3132,-.5628,.0258;-3.827,-.3318,.8095;2.6089,-1.0291,.2104;2.005,-1.4665,-.4297;3.4013,-1.5768,.2617;-1.7955,1.6251,-.6627;-2.228,2.3687,-1.1008;-1.091,1.3098,-1.2861;.5624,-1.9319,-1.3894;-.1069,-2.0924,-.6761;.547,-2.7065,-1.9644; 0.8028093 0.6587287 0.5748828 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= 2.79D-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 -688.330579181682 -688.330579182 1 6.859660749985e+02 -2.850698105698e+03 8.647727755845e+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. PT66.700S Fri Sep 30 22:52:53 2022 -19.13073 -19.13028 -19.12986 -19.12845 -19.12256 -19.11476 -19.11308 -19.11274 -19.11106 -1.02968 -1.02371 -1.01749 -1.01156 -1.01116 -1.00355 -1.00062 -0.99217 -0.98833 -0.54912 -0.54672 -0.53476 -0.53343 -0.53058 -0.52533 -0.52295 -0.52101 -0.51869 -0.44551 -0.42720 -0.42372 -0.40706 -0.39808 -0.39159 -0.38789 -0.38135 -0.36668 -0.33331 -0.33125 -0.32774 -0.32540 -0.32011 -0.31931 -0.31828 -0.31356 -0.31194 0.00465 0.03797 0.04679 0.05920 0.07197 0.08486 0.09119 0.10524 0.10742 0.11500 0.12561 0.13144 0.13779 0.14759 0.14945 0.15559 0.15845 0.16470 0.17310 0.18119 0.19191 0.19765 0.20389 0.20845 0.21635 0.22201 0.23134 0.23711 0.24057 0.24730 0.24898 0.25253 0.25998 0.26533 0.26694 0.26886 0.27315 0.27639 0.28408 0.28451 0.29548 0.29695 0.29910 0.31274 0.33314 0.34844 0.38078 0.42262 0.44390 0.44589 0.46324 0.46670 0.49193 0.50145 0.51530 0.53117 0.53839 0.54766 0.54952 0.55315 0.56672 0.57983 0.58157 0.60740 0.61587 0.61751 0.62403 0.64676 0.65034 0.67055 0.67868 0.69156 0.93153 0.94029 0.95462 0.96334 0.97058 0.97952 1.00140 1.00787 1.02514 1.02699 1.03576 1.04413 1.04868 1.05662 1.06117 1.06699 1.07120 1.07640 1.07988 1.08761 1.09986 1.11054 1.11879 1.12305 1.13490 1.14140 1.17309 1.21729 1.23276 1.24625 1.26633 1.28196 1.29043 1.30275 1.31852 1.32184 1.32854 1.34375 1.35000 1.36793 1.37234 1.39610 1.40077 1.41606 1.43535 1.44768 1.45235 1.46956 1.47779 1.50029 1.50589 1.53339 1.55237 1.56992 1.57042 1.59796 1.60035 1.62591 1.62990 1.65344 1.68496 1.69605 1.70818 1.72304 1.73905 1.75558 1.76083 1.77059 1.78588 1.81892 1.83851 1.84604 2.02196 2.04062 2.04822 2.05106 2.06458 2.15608 2.22742 2.25353 2.28111 2.32596 2.34675 2.35229 2.36339 2.36951 2.38474 2.39365 2.44016 2.46461 2.52987 2.54367 2.56263 2.58392 2.61318 2.66558 2.68666 2.69612 2.70804 2.72320 2.73953 2.74814 2.77754 2.79493 2.81778 2.82277 2.84424 2.88035 3.07130 3.07452 3.08372 3.09019 3.09710 3.10133 3.10362 3.11693 3.12270 3.12647 3.14491 3.15291 3.16045 3.16695 3.17755 3.19694 3.20686 3.21738 3.29233 3.29832 3.31666 3.32389 3.33285 3.33996 3.34681 3.35847 3.40274 3.67464 3.69411 3.70723 3.71586 3.71957 3.73194 3.73378 3.76489 3.78521 3.90552 3.90920 3.91369 3.92200 3.92757 3.94081 3.94422 3.95252 3.95777 4.99845 5.00495 5.01665 5.02508 5.03435 5.04284 5.04478 5.06008 5.08089 5.36362 5.37525 5.39042 5.43468 5.45020 5.46930 5.47458 5.49774 5.55016 5.64355 5.65261 5.66315 5.66637 5.67713 5.68383 5.74839 5.76224 5.79764 49.87998 49.90837 49.91674 49.91809 49.92093 49.92807 49.93617 49.95519 49.97731 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 -0.762490 0.358080 0.395606 0.382586 0.380145 0.416304 -0.768087 0.364219 -0.749992 0.368360 0.398331 0.389861 -0.747134 0.378574 -0.798113 0.417964 -0.749415 0.319195 -0.754281 0.389165 0.362966 -0.739777 0.337510 0.414952 -0.770209 0.407996 0.357684 0.00000 -1.3596 2.0576 0.0536 2.4668 -55.5591 -51.8468 -70.8803 -27.0808 -3.3638 16.2563 3.8696 7.5819 -11.4516 -27.0808 -3.3638 16.2563 3.3593 28.0865 -3.6768 -6.1054 -12.4106 24.3996 -16.5369 6.2196 -12.8005 11.7745 -1061.7874 -780.3517 -775.1337 -230.4991 -69.5185 -173.4609 134.4954 -20.3868 110.4753 -337.7921 -293.8094 -187.5744 -13.8415 24.4497 -29.5482 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 30-Sep-2022 0 Wavefunction 9Agua-solo CONF61 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3305792 RMSD=1.171e-09 Dipole=0.4151753,-0.87707,0.017292 Quadrupole=-18.1946938,24.7808525,-6.5861587,-9.1910031,-2.9373347,5.158825 PG=C01 [X(H18O9)] 0 1.09521236 -1.44988574 -1.6926930298 0 1.364190182 -2.154584661 -2.2942891801 0 1.0216500426 -1.8558913278 -0.8000590928 0 -2.0295819111 0.0953286894 -0.5674536469 0 2.0577565975 0.1014175259 -1.351813684 0 -0.913047812 -2.3688545171 1.2965276463 0 1.5961365825 0.3316958625 1.6288440694 0 1.9969450292 0.5662799211 0.7649356927 0 -1.0467782325 0.3149469822 -2.0813332571 0 -0.6265509318 1.1618696924 -1.8343047573 0 0.7735292407 0.862787387 1.6582027665 0 -0.328178154 -0.3444967537 -2.0035559591 0 2.4448928897 0.9274059372 -1.0011812122 0 1.7353386813 1.5919367755 -1.1027387864 0 -2.4907967483 0.0983455861 0.3001871568 0 -2.3102634788 -0.7832033139 0.6922480658 0 -1.8827326421 -2.3595998699 1.4598033848 0 -2.2352164527 -3.0823805068 0.9261054335 0 0.2056538495 2.6176358304 -1.0279906741 0 -0.1460403514 2.5199549306 -0.115539936 0 0.0826270711 3.5421534771 -1.2742585835 0 0.8131718136 -2.1708471206 0.9487347796 0 1.4056421442 -2.8221315467 1.3445366217 0 1.1142227881 -1.2860734554 1.281735498 0 -0.750119512 1.8372922951 1.4297174575 0 -1.45656169 1.2194125691 1.1108495489 0 -1.1478929236 2.3819589604 2.119573318 Gaussian 16 30-Sep-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:1.0952,-1.4499,-1.6927;1.3642,-2.1546,-2.2943;1.0216,-1.8559,-.8001;-2.0296,.0953,-.5675;2.0578,.1014,-1.3518;-.913,-2.3689,1.2965;1.5961,.3317,1.6288;1.9969,.5663,.7649;-1.0468,.3149,-2.0813;-.6266,1.1619,-1.8343;.7735,.8628,1.6582;-.3282,-.3445,-2.0036;2.4449,.9274,-1.0012;1.7353,1.5919,-1.1027;-2.4908,.0983,.3002;-2.3103,-.7832,.6922;-1.8827,-2.3596,1.4598;-2.2352,-3.0824,.9261;.2057,2.6176,-1.028;-.146,2.52,-.1155;.0826,3.5422,-1.2743;.8132,-2.1708,.9487;1.4056,-2.8221,1.3445;1.1142,-1.2861,1.2817;-.7501,1.8373,1.4297;-1.4566,1.2194,1.1108;-1.1479,2.382,2.1196; 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 CONF61 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 45 611.6448828974 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) -0.0260893044 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964815 0.000000 0.983386 1.561818 0.000000 3.663085 4.422868 3.629240 0.000000 1.857211 2.541425 2.282325 4.161922 0.000000 3.716592 4.257428 2.898597 3.285312 4.684190 0.000000 3.802311 4.650416 3.318907 4.245636 3.024970 3.701272 0.000000 3.304237 4.142745 3.044228 4.267315 2.168046 4.167213 0.980824 0.000000 2.802463 3.457847 3.260766 1.818232 3.196237 4.316320 4.555293 4.174765 0.000000 3.131420 3.895318 3.590698 2.170465 2.926237 4.727600 4.197967 3.740790 0.977186 0.000000 4.084169 5.007555 3.673667 3.660597 3.359929 3.663176 0.979593 1.543564 4.194971 3.774557 0.000000 1.828814 2.495006 2.356853 2.269496 2.513223 3.915437 4.165880 3.728305 0.978418 1.544931 4.009959 0.000000 2.819812 3.512650 3.132541 4.571805 0.977279 5.236465 2.827064 1.857482 3.705887 3.191056 3.141648 3.211295 0.000000 3.163936 3.948920 3.533905 4.086685 1.545199 5.334632 3.011500 2.146769 3.213802 2.509715 3.013227 2.969739 0.977437 0.000000 4.384980 5.164100 4.167357 0.982613 4.839262 3.093390 4.303813 4.535943 2.793518 3.026971 3.617237 3.190652 5.171260 4.696726 0.000000 4.210662 4.929676 3.805166 1.561233 4.903095 2.198103 4.168954 4.514248 3.239611 3.605782 3.626587 3.374683 5.329672 5.022964 0.981546 0.000000 4.431024 4.967670 3.714315 3.187163 5.430401 0.983379 4.401611 4.908718 4.515714 4.982960 4.180774 4.297923 5.965668 5.938999 2.784950 1.804702 0.000000 4.540363 4.918076 3.884726 3.517220 5.809914 1.547405 5.179674 5.590160 4.690299 5.312375 5.015263 4.440239 6.457263 6.459935 3.251786 2.312258 0.965137 0.000000 4.216382 5.071470 4.553048 3.401530 3.141099 5.614264 3.770641 3.260578 2.824977 1.860635 3.258468 3.164006 2.805671 1.843253 3.921954 4.566702 5.943345 6.501271 0.000000 4.448343 5.373925 4.580404 3.103348 3.497773 5.146134 3.296443 3.030589 3.088322 2.242641 2.595761 3.435529 3.167571 2.318484 3.396307 4.030786 5.413674 6.069254 0.982750 0.000000 5.110858 5.927537 5.499592 4.103852 3.968100 6.522295 4.585385 4.083963 3.513088 2.546043 4.031833 3.975762 3.534371 2.562073 4.578341 5.319942 6.794735 7.355165 0.964633 1.561988 0.000000 2.752539 3.289543 1.789117 3.938988 3.464780 1.772005 2.708930 2.987803 4.338191 4.574397 3.115743 3.654348 4.007974 4.383774 4.060303 3.427417 2.750404 3.181835 5.215946 4.904732 6.173635 0.000000 3.347266 3.699782 2.383351 4.895717 4.030223 2.363068 3.172341 3.488110 5.252829 5.486994 3.751877 4.511600 4.543288 5.057851 4.980170 4.288434 3.322744 3.674053 6.054744 5.751298 7.008037 0.965325 0.000000 2.978997 3.688461 2.160354 3.900164 3.122654 2.298360 1.723341 2.116009 4.306208 4.328097 2.208031 3.709478 3.447011 3.788726 3.984497 3.511051 3.188402 3.817320 4.625935 4.245762 5.559593 0.992142 1.564718 0.000000 4.894919 5.854367 4.663762 2.942814 4.316752 4.211408 2.794886 3.098995 3.838361 3.335462 1.823011 4.089695 4.116463 3.556830 2.707348 3.137660 4.347139 5.163557 2.750049 1.794090 3.303257 4.329019 5.134666 3.640479 0.000000 4.636438 5.561966 4.387550 2.099671 4.434530 3.633943 3.221075 3.531706 3.343054 3.060419 2.323808 3.663138 4.446042 3.902176 1.727312 2.216868 3.621149 4.375598 3.048381 2.216508 3.667829 4.083115 4.957913 3.593827 0.991218 0.000000 5.852173 6.809770 5.584850 3.636780 5.246674 4.827296 3.460360 3.875789 4.682988 4.170560 2.492510 5.010558 4.976238 4.395504 3.213790 3.661504 4.843311 5.697863 3.434355 2.453260 3.791876 5.093592 5.848400 4.390171 0.964773 1.569813 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:-.0103,2.0585,1.3871;-.2151,2.7965,1.9739;-.7349,2.0182,.7235;-.5685,-1.5608,1.302;1.5111,1.9114,.332;-2.8378,.2616,-.2219;.2751,.7372,-2.1669;.9903,1.1286,-1.6216;.651,-.5443,2.1883;1.4114,-.7233,1.6012;.3377,-.2228,-1.9826;.3965,.3776,1.9817;2.1979,1.6936,-.3282;2.4701,.7816,-.1055;-1.1199,-2.1313,.7224;-1.9129,-1.5937,.5089;-3.3132,-.5628,.0258;-3.827,-.3318,.8095;2.6089,-1.0291,.2104;2.005,-1.4665,-.4297;3.4013,-1.5768,.2617;-1.7955,1.6251,-.6627;-2.228,2.3687,-1.1008;-1.091,1.3098,-1.2861;.5624,-1.9319,-1.3894;-.1069,-2.0924,-.6761;.547,-2.7065,-1.9644; 0.8028093 0.6587287 0.5748828 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= 2.79D-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 -688.330579181682 -688.330579182 1 6.859660749985e+02 -2.850698105698e+03 8.647727755845e+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 7.7707 159.55 0.0180 0.000 45 46 0.68995 -688.045012494 2 Singlet-A 7.8234 158.48 0.0438 0.000 44 46 0.68471 3 Singlet-A 7.9279 156.39 0.0671 0.000 43 46 0.67428 4 Singlet-A 7.9501 155.95 0.0204 0.000 41 46 -0.37158 42 46 0.54486 43 46 0.14203 5 Singlet-A 7.9551 155.86 0.0429 0.000 41 46 0.53289 41 47 -0.10841 42 46 0.40979 6 Singlet-A 8.0700 153.64 0.0498 0.000 39 46 0.10133 40 46 0.65460 7 Singlet-A 8.1190 152.71 0.0318 0.000 39 46 0.65913 40 46 -0.10167 40 47 -0.12932 8 Singlet-A 8.2392 150.48 0.1528 0.000 37 46 0.22011 37 47 -0.13293 38 46 0.63166 9 Singlet-A 8.2922 149.52 0.1767 0.000 37 46 0.63005 38 46 -0.21078 38 47 -0.15822 10 Singlet-A 8.7781 141.24 0.0010 0.000 45 47 0.69371 11 Singlet-A 8.8287 140.43 0.0082 0.000 44 47 0.69222 12 Singlet-A 8.9062 139.21 0.0166 0.000 41 46 0.20337 41 47 0.56801 41 48 -0.23047 41 49 -0.13331 41 50 0.12410 13 Singlet-A 8.9410 138.67 0.0026 0.000 43 47 0.68587 14 Singlet-A 8.9832 138.02 0.0203 0.000 40 47 -0.12719 42 47 0.63527 45 48 -0.17033 15 Singlet-A 8.9945 137.84 0.0146 0.000 40 47 0.16823 42 47 0.21483 45 48 0.61699 16 Singlet-A 9.0190 137.47 0.0013 0.000 38 47 -0.10028 38 50 0.10255 39 46 0.11020 40 46 -0.12592 40 47 0.53842 41 47 -0.10146 44 48 -0.15689 45 48 -0.21444 17 Singlet-A 9.0461 137.06 0.0093 0.000 40 47 0.13127 44 48 0.64771 18 Singlet-A 9.1312 135.78 0.0259 0.000 36 46 -0.11361 38 47 -0.13685 39 47 0.43987 39 48 0.19860 42 48 0.14093 43 48 0.34538 19 Singlet-A 9.1469 135.55 0.0037 0.000 37 47 -0.12951 38 47 0.39069 39 46 0.12030 39 47 0.22554 40 48 0.17228 40 50 0.10171 41 47 -0.15687 41 48 -0.29553 43 48 -0.18069 20 Singlet-A 9.1653 135.28 0.0324 0.000 36 46 -0.13813 38 47 0.11545 39 47 -0.28861 39 48 -0.10746 40 48 0.12357 41 48 -0.16888 43 48 0.47096 45 49 -0.13250 PT3627S Fri Sep 30 23:00:28 2022 -19.13073 -19.13028 -19.12986 -19.12845 -19.12256 -19.11476 -19.11308 -19.11274 -19.11106 -1.02968 -1.02371 -1.01749 -1.01156 -1.01116 -1.00355 -1.00062 -0.99217 -0.98833 -0.54912 -0.54672 -0.53476 -0.53343 -0.53058 -0.52533 -0.52295 -0.52101 -0.51869 -0.44551 -0.42720 -0.42372 -0.40706 -0.39808 -0.39159 -0.38789 -0.38135 -0.36668 -0.33331 -0.33125 -0.32774 -0.32540 -0.32011 -0.31931 -0.31828 -0.31356 -0.31194 0.00465 0.03797 0.04679 0.05920 0.07197 0.08486 0.09119 0.10524 0.10742 0.11500 0.12561 0.13144 0.13779 0.14759 0.14945 0.15559 0.15845 0.16470 0.17310 0.18119 0.19191 0.19765 0.20389 0.20845 0.21635 0.22201 0.23134 0.23711 0.24057 0.24730 0.24898 0.25253 0.25998 0.26533 0.26694 0.26886 0.27315 0.27639 0.28408 0.28451 0.29548 0.29695 0.29910 0.31274 0.33314 0.34844 0.38078 0.42262 0.44390 0.44589 0.46324 0.46670 0.49193 0.50145 0.51530 0.53117 0.53839 0.54766 0.54952 0.55315 0.56672 0.57983 0.58157 0.60740 0.61587 0.61751 0.62403 0.64676 0.65034 0.67055 0.67868 0.69156 0.93153 0.94029 0.95462 0.96334 0.97058 0.97952 1.00140 1.00787 1.02514 1.02699 1.03576 1.04413 1.04868 1.05662 1.06117 1.06699 1.07120 1.07640 1.07988 1.08761 1.09986 1.11054 1.11879 1.12305 1.13490 1.14140 1.17309 1.21729 1.23276 1.24625 1.26633 1.28196 1.29043 1.30275 1.31852 1.32184 1.32854 1.34375 1.35000 1.36793 1.37234 1.39610 1.40077 1.41606 1.43535 1.44768 1.45235 1.46956 1.47779 1.50029 1.50589 1.53339 1.55237 1.56992 1.57042 1.59796 1.60035 1.62591 1.62990 1.65344 1.68496 1.69605 1.70818 1.72304 1.73905 1.75558 1.76083 1.77059 1.78588 1.81892 1.83851 1.84604 2.02196 2.04062 2.04822 2.05106 2.06458 2.15608 2.22742 2.25353 2.28111 2.32596 2.34675 2.35229 2.36339 2.36951 2.38474 2.39365 2.44016 2.46461 2.52987 2.54367 2.56263 2.58392 2.61318 2.66558 2.68666 2.69612 2.70804 2.72320 2.73953 2.74814 2.77754 2.79493 2.81778 2.82277 2.84424 2.88035 3.07130 3.07452 3.08372 3.09019 3.09710 3.10133 3.10362 3.11693 3.12270 3.12647 3.14491 3.15291 3.16045 3.16695 3.17755 3.19694 3.20686 3.21738 3.29233 3.29832 3.31666 3.32389 3.33285 3.33996 3.34681 3.35847 3.40274 3.67464 3.69411 3.70723 3.71586 3.71957 3.73194 3.73378 3.76489 3.78521 3.90552 3.90920 3.91369 3.92200 3.92757 3.94081 3.94422 3.95252 3.95777 4.99845 5.00495 5.01665 5.02508 5.03435 5.04284 5.04478 5.06008 5.08089 5.36362 5.37525 5.39042 5.43468 5.45020 5.46930 5.47458 5.49774 5.55016 5.64355 5.65261 5.66315 5.66637 5.67713 5.68383 5.74839 5.76224 5.79764 49.87998 49.90837 49.91674 49.91809 49.92093 49.92807 49.93617 49.95519 49.97731 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 -0.762490 0.358080 0.395606 0.382586 0.380145 0.416304 -0.768087 0.364219 -0.749992 0.368360 0.398331 0.389861 -0.747134 0.378574 -0.798113 0.417964 -0.749415 0.319195 -0.754281 0.389165 0.362966 -0.739777 0.337510 0.414952 -0.770209 0.407996 0.357684 0.00000 -1.3596 2.0576 0.0536 2.4668 -55.5591 -51.8468 -70.8803 -27.0808 -3.3638 16.2563 3.8696 7.5819 -11.4516 -27.0808 -3.3638 16.2563 3.3593 28.0865 -3.6768 -6.1054 -12.4106 24.3996 -16.5369 6.2196 -12.8005 11.7745 -1061.7874 -780.3517 -775.1337 -230.4991 -69.5185 -173.4609 134.4954 -20.3868 110.4753 -337.7921 -293.8094 -187.5744 -13.8415 24.4497 -29.5482 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 30-Sep-2022 0 Electronic spectrum 9Agua-solo CONF61 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3305792 RMSD=1.171e-09 PG=C01 [X(H18O9)] 0 1.09521236 -1.44988574 -1.6926930298 0 1.364190182 -2.154584661 -2.2942891801 0 1.0216500426 -1.8558913278 -0.8000590928 0 -2.0295819111 0.0953286894 -0.5674536469 0 2.0577565975 0.1014175259 -1.351813684 0 -0.913047812 -2.3688545171 1.2965276463 0 1.5961365825 0.3316958625 1.6288440694 0 1.9969450292 0.5662799211 0.7649356927 0 -1.0467782325 0.3149469822 -2.0813332571 0 -0.6265509318 1.1618696924 -1.8343047573 0 0.7735292407 0.862787387 1.6582027665 0 -0.328178154 -0.3444967537 -2.0035559591 0 2.4448928897 0.9274059372 -1.0011812122 0 1.7353386813 1.5919367755 -1.1027387864 0 -2.4907967483 0.0983455861 0.3001871568 0 -2.3102634788 -0.7832033139 0.6922480658 0 -1.8827326421 -2.3595998699 1.4598033848 0 -2.2352164527 -3.0823805068 0.9261054335 0 0.2056538495 2.6176358304 -1.0279906741 0 -0.1460403514 2.5199549306 -0.115539936 0 0.0826270711 3.5421534771 -1.2742585835 0 0.8131718136 -2.1708471206 0.9487347796 0 1.4056421442 -2.8221315467 1.3445366217 0 1.1142227881 -1.2860734554 1.281735498 0 -0.750119512 1.8372922951 1.4297174575 0 -1.45656169 1.2194125691 1.1108495489 0 -1.1478929236 2.3819589604 2.119573318 Gaussian 16 30-Sep-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:1.0952,-1.4499,-1.6927;1.3642,-2.1546,-2.2943;1.0216,-1.8559,-.8001;-2.0296,.0953,-.5675;2.0578,.1014,-1.3518;-.913,-2.3689,1.2965;1.5961,.3317,1.6288;1.9969,.5663,.7649;-1.0468,.3149,-2.0813;-.6266,1.1619,-1.8343;.7735,.8628,1.6582;-.3282,-.3445,-2.0036;2.4449,.9274,-1.0012;1.7353,1.5919,-1.1027;-2.4908,.0983,.3002;-2.3103,-.7832,.6922;-1.8827,-2.3596,1.4598;-2.2352,-3.0824,.9261;.2057,2.6176,-1.028;-.146,2.52,-.1155;.0826,3.5422,-1.2743;.8132,-2.1708,.9487;1.4056,-2.8221,1.3445;1.1142,-1.2861,1.2817;-.7501,1.8373,1.4297;-1.4566,1.2194,1.1108;-1.1479,2.382,2.1196; 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 CONF61 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 45 611.6448828974 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) -0.0260893044 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964815 0.000000 0.983386 1.561818 0.000000 3.663085 4.422868 3.629240 0.000000 1.857211 2.541425 2.282325 4.161922 0.000000 3.716592 4.257428 2.898597 3.285312 4.684190 0.000000 3.802311 4.650416 3.318907 4.245636 3.024970 3.701272 0.000000 3.304237 4.142745 3.044228 4.267315 2.168046 4.167213 0.980824 0.000000 2.802463 3.457847 3.260766 1.818232 3.196237 4.316320 4.555293 4.174765 0.000000 3.131420 3.895318 3.590698 2.170465 2.926237 4.727600 4.197967 3.740790 0.977186 0.000000 4.084169 5.007555 3.673667 3.660597 3.359929 3.663176 0.979593 1.543564 4.194971 3.774557 0.000000 1.828814 2.495006 2.356853 2.269496 2.513223 3.915437 4.165880 3.728305 0.978418 1.544931 4.009959 0.000000 2.819812 3.512650 3.132541 4.571805 0.977279 5.236465 2.827064 1.857482 3.705887 3.191056 3.141648 3.211295 0.000000 3.163936 3.948920 3.533905 4.086685 1.545199 5.334632 3.011500 2.146769 3.213802 2.509715 3.013227 2.969739 0.977437 0.000000 4.384980 5.164100 4.167357 0.982613 4.839262 3.093390 4.303813 4.535943 2.793518 3.026971 3.617237 3.190652 5.171260 4.696726 0.000000 4.210662 4.929676 3.805166 1.561233 4.903095 2.198103 4.168954 4.514248 3.239611 3.605782 3.626587 3.374683 5.329672 5.022964 0.981546 0.000000 4.431024 4.967670 3.714315 3.187163 5.430401 0.983379 4.401611 4.908718 4.515714 4.982960 4.180774 4.297923 5.965668 5.938999 2.784950 1.804702 0.000000 4.540363 4.918076 3.884726 3.517220 5.809914 1.547405 5.179674 5.590160 4.690299 5.312375 5.015263 4.440239 6.457263 6.459935 3.251786 2.312258 0.965137 0.000000 4.216382 5.071470 4.553048 3.401530 3.141099 5.614264 3.770641 3.260578 2.824977 1.860635 3.258468 3.164006 2.805671 1.843253 3.921954 4.566702 5.943345 6.501271 0.000000 4.448343 5.373925 4.580404 3.103348 3.497773 5.146134 3.296443 3.030589 3.088322 2.242641 2.595761 3.435529 3.167571 2.318484 3.396307 4.030786 5.413674 6.069254 0.982750 0.000000 5.110858 5.927537 5.499592 4.103852 3.968100 6.522295 4.585385 4.083963 3.513088 2.546043 4.031833 3.975762 3.534371 2.562073 4.578341 5.319942 6.794735 7.355165 0.964633 1.561988 0.000000 2.752539 3.289543 1.789117 3.938988 3.464780 1.772005 2.708930 2.987803 4.338191 4.574397 3.115743 3.654348 4.007974 4.383774 4.060303 3.427417 2.750404 3.181835 5.215946 4.904732 6.173635 0.000000 3.347266 3.699782 2.383351 4.895717 4.030223 2.363068 3.172341 3.488110 5.252829 5.486994 3.751877 4.511600 4.543288 5.057851 4.980170 4.288434 3.322744 3.674053 6.054744 5.751298 7.008037 0.965325 0.000000 2.978997 3.688461 2.160354 3.900164 3.122654 2.298360 1.723341 2.116009 4.306208 4.328097 2.208031 3.709478 3.447011 3.788726 3.984497 3.511051 3.188402 3.817320 4.625935 4.245762 5.559593 0.992142 1.564718 0.000000 4.894919 5.854367 4.663762 2.942814 4.316752 4.211408 2.794886 3.098995 3.838361 3.335462 1.823011 4.089695 4.116463 3.556830 2.707348 3.137660 4.347139 5.163557 2.750049 1.794090 3.303257 4.329019 5.134666 3.640479 0.000000 4.636438 5.561966 4.387550 2.099671 4.434530 3.633943 3.221075 3.531706 3.343054 3.060419 2.323808 3.663138 4.446042 3.902176 1.727312 2.216868 3.621149 4.375598 3.048381 2.216508 3.667829 4.083115 4.957913 3.593827 0.991218 0.000000 5.852173 6.809770 5.584850 3.636780 5.246674 4.827296 3.460360 3.875789 4.682988 4.170560 2.492510 5.010558 4.976238 4.395504 3.213790 3.661504 4.843311 5.697863 3.434355 2.453260 3.791876 5.093592 5.848400 4.390171 0.964773 1.569813 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:-.0103,2.0585,1.3871;-.2151,2.7965,1.9739;-.7349,2.0182,.7235;-.5685,-1.5608,1.302;1.5111,1.9114,.332;-2.8378,.2616,-.2219;.2751,.7372,-2.1669;.9903,1.1286,-1.6216;.651,-.5443,2.1883;1.4114,-.7233,1.6012;.3377,-.2228,-1.9826;.3965,.3776,1.9817;2.1979,1.6936,-.3282;2.4701,.7816,-.1055;-1.1199,-2.1313,.7224;-1.9129,-1.5937,.5089;-3.3132,-.5628,.0258;-3.827,-.3318,.8095;2.6089,-1.0291,.2104;2.005,-1.4665,-.4297;3.4013,-1.5768,.2617;-1.7955,1.6251,-.6627;-2.228,2.3687,-1.1008;-1.091,1.3098,-1.2861;.5624,-1.9319,-1.3894;-.1069,-2.0924,-.6761;.547,-2.7065,-1.9644; 0.8028093 0.6587287 0.5748828 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= 1.45D-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= 561 561 561 561 561 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.337657890285 -688.354484848312 -0.016826958027 -688.354555789404 -0.000070941092 -688.354568608128 -0.000012818724 -688.354575528414 -0.000006920286 -688.354575585172 -0.000000056758 -688.354575594225 -0.000000009053 -688.354575594572 -0.000000000347 -688.354575595 8 6.859050354912e+02 -2.850888856170e+03 8.650005691511e+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. PT1112.400S Fri Sep 30 23:02:48 2022 -19.13037 -19.13005 -19.12967 -19.12816 -19.12242 -19.11456 -19.11305 -19.11272 -19.11081 -1.02879 -1.02287 -1.01659 -1.01065 -1.01017 -1.00248 -0.99959 -0.99107 -0.98725 -0.54813 -0.54573 -0.53370 -0.53242 -0.52952 -0.52431 -0.52188 -0.51991 -0.51761 -0.44561 -0.42724 -0.42372 -0.40709 -0.39825 -0.39189 -0.38791 -0.38155 -0.36692 -0.33357 -0.33151 -0.32794 -0.32566 -0.32036 -0.31950 -0.31849 -0.31381 -0.31219 0.00350 0.03601 0.04525 0.05769 0.06974 0.08331 0.08947 0.10436 0.10660 0.11377 0.12436 0.13039 0.13630 0.14546 0.14826 0.15405 0.15680 0.16353 0.17124 0.17951 0.18957 0.19470 0.20172 0.20537 0.21362 0.21794 0.22544 0.23112 0.23632 0.24373 0.24506 0.24965 0.25688 0.25966 0.26278 0.26670 0.26907 0.27233 0.28159 0.28247 0.29190 0.29406 0.29678 0.30867 0.31727 0.33508 0.36416 0.40031 0.41724 0.42668 0.44887 0.45158 0.46034 0.47162 0.49099 0.49420 0.50400 0.50765 0.51221 0.51823 0.52676 0.53330 0.53988 0.54469 0.56061 0.56578 0.56756 0.57621 0.58898 0.59426 0.61246 0.61978 0.64318 0.64809 0.66228 0.67002 0.67167 0.68678 0.69378 0.69975 0.70783 0.72096 0.73033 0.74487 0.76389 0.78304 0.78963 0.80386 0.80904 0.82725 0.83000 0.84528 0.85074 0.85759 0.86048 0.87321 0.87439 0.88452 0.88876 0.89422 0.90526 0.90864 0.91164 0.91650 0.92720 0.93773 0.93910 0.94307 0.95604 0.96557 0.97505 0.98202 0.99804 1.00099 1.00813 1.01403 1.02437 1.02824 1.03377 1.03972 1.04111 1.05291 1.05582 1.07486 1.07786 1.08853 1.09607 1.10570 1.10739 1.11673 1.12433 1.12913 1.13817 1.14567 1.15487 1.16693 1.18254 1.19357 1.20573 1.21669 1.22894 1.24138 1.24788 1.25396 1.27023 1.27200 1.28471 1.29360 1.31270 1.32033 1.32766 1.34525 1.35232 1.35581 1.36171 1.39315 1.39734 1.40636 1.41109 1.43713 1.44652 1.45946 1.46806 1.49022 1.50267 1.51731 1.52092 1.53357 1.54528 1.55906 1.57544 1.58089 1.58648 1.59806 1.60504 1.62170 1.64318 1.66917 1.69646 1.70940 1.74092 1.75486 1.77938 1.79224 1.80743 1.82989 1.85956 1.90658 1.91462 1.95522 1.98727 2.03892 2.06119 2.06991 2.08518 2.12246 2.14753 2.20608 2.20838 2.23560 2.25401 2.26000 2.26785 2.29802 2.33984 2.35370 2.36717 2.70491 2.71131 2.72172 2.73844 2.75611 2.76041 2.77574 2.77955 2.80464 2.81070 2.83200 2.85484 2.87416 2.89882 2.93790 2.97288 2.99929 3.05272 3.09184 3.12361 3.13226 3.15122 3.17297 3.17942 3.19581 3.21318 3.23763 3.24922 3.25559 3.26294 3.28977 3.30287 3.30876 3.33174 3.35396 3.36051 3.37234 3.37450 3.38808 3.39315 3.41232 3.41443 3.41839 3.42790 3.43627 3.45609 3.46127 3.46486 3.47673 3.48528 3.49617 3.50480 3.51287 3.51719 3.52934 3.54068 3.55426 3.56178 3.58081 3.58563 3.60531 3.62448 3.64394 3.79344 3.81081 3.82769 3.86112 3.87928 3.88507 3.94429 3.95556 3.99719 4.01232 4.01816 4.02660 4.05772 4.07203 4.10170 4.11823 4.14485 4.15440 4.17029 4.18863 4.19862 4.20771 4.21913 4.23964 4.25798 4.28042 4.28228 4.30129 4.33318 4.35012 4.36987 4.37790 4.39039 4.40236 4.43238 4.44491 4.63565 4.64073 4.64717 4.65279 4.65761 4.68534 4.75050 4.77341 4.81416 4.83653 4.84513 4.85063 4.86767 4.88360 4.88498 4.90301 4.92585 4.92900 5.01976 5.03749 5.04197 5.05091 5.06307 5.12778 5.15343 5.16194 5.18611 5.18932 5.20137 5.20894 5.21730 5.23792 5.25426 5.26299 5.26955 5.27777 5.28173 5.29924 5.31151 5.32133 5.32728 5.33251 5.33836 5.35273 5.36133 5.37172 5.38448 5.38724 5.39773 5.40983 5.41942 5.42770 5.43170 5.43826 5.45081 5.45728 5.46454 5.47213 5.48197 5.51854 5.54034 5.55222 5.56329 5.56825 5.57780 5.58208 5.59512 5.59658 5.60667 5.61617 5.62711 5.63673 5.65478 5.68378 5.68627 5.69853 5.71617 5.74440 5.75237 5.77441 5.78203 5.78686 5.79494 5.83432 5.84703 5.88066 5.90528 5.92625 5.95044 5.95959 6.93755 6.94432 6.95482 6.97981 6.98544 6.99150 7.00278 7.01380 7.02234 7.02535 7.03631 7.05379 7.07328 7.08075 7.10355 7.11983 7.13446 7.18468 14.36319 14.37189 14.37570 14.37725 14.38290 14.38525 14.38755 14.39231 14.39557 14.40091 14.40719 14.40802 14.41139 14.42855 14.43690 14.44443 14.44858 14.45440 14.46191 14.47353 14.47665 14.48155 14.48484 14.48870 14.50232 14.51030 14.52484 14.67008 14.67436 14.68116 14.68271 14.68414 14.69435 14.70340 14.70722 14.72139 15.04547 15.05578 15.06591 15.06734 15.07180 15.07357 15.08116 15.08760 15.09157 50.00769 50.02532 50.02882 50.04115 50.04401 50.06782 50.07965 50.09065 50.10695 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 -0.739521 0.313842 0.441723 0.439260 0.403367 0.494341 -0.853711 0.410480 -0.826040 0.396887 0.426699 0.419347 -0.817129 0.395073 -0.898053 0.458878 -0.806483 0.295846 -0.718402 0.417646 0.320616 -0.787024 0.296642 0.496578 -0.778085 0.480466 0.316757 -0.00000 -1.3306 1.9695 -0.0068 2.3769 -55.0538 -51.1968 -69.8325 -26.1591 -3.2211 15.7256 3.6405 7.4976 -11.1381 -26.1591 -3.2211 15.7256 3.7057 27.1175 -3.6030 -6.1324 -12.4710 23.3458 -16.1327 6.0623 -12.6096 11.1517 -1054.0190 -773.8512 -762.4005 -221.8613 -67.3156 -166.8722 131.1368 -19.5097 106.7893 -333.3120 -293.1885 -185.4263 -14.6229 23.3582 -29.1803 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 30-Sep-2022 0 Single Point 9Agua-solo CONF61 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3545756 RMSD=6.690e-09 Dipole=0.4017512,-0.8434165,0.0414581 Quadrupole=-17.5323652,23.9222587,-6.3898936,-8.9738052,-2.8834868,5.0075127 PG=C01 [X(H18O9)] 0 1.09521236 -1.44988574 -1.6926930298 0 1.364190182 -2.154584661 -2.2942891801 0 1.0216500426 -1.8558913278 -0.8000590928 0 -2.0295819111 0.0953286894 -0.5674536469 0 2.0577565975 0.1014175259 -1.351813684 0 -0.913047812 -2.3688545171 1.2965276463 0 1.5961365825 0.3316958625 1.6288440694 0 1.9969450292 0.5662799211 0.7649356927 0 -1.0467782325 0.3149469822 -2.0813332571 0 -0.6265509318 1.1618696924 -1.8343047573 0 0.7735292407 0.862787387 1.6582027665 0 -0.328178154 -0.3444967537 -2.0035559591 0 2.4448928897 0.9274059372 -1.0011812122 0 1.7353386813 1.5919367755 -1.1027387864 0 -2.4907967483 0.0983455861 0.3001871568 0 -2.3102634788 -0.7832033139 0.6922480658 0 -1.8827326421 -2.3595998699 1.4598033848 0 -2.2352164527 -3.0823805068 0.9261054335 0 0.2056538495 2.6176358304 -1.0279906741 0 -0.1460403514 2.5199549306 -0.115539936 0 0.0826270711 3.5421534771 -1.2742585835 0 0.8131718136 -2.1708471206 0.9487347796 0 1.4056421442 -2.8221315467 1.3445366217 0 1.1142227881 -1.2860734554 1.281735498 0 -0.750119512 1.8372922951 1.4297174575 0 -1.45656169 1.2194125691 1.1108495489 0 -1.1478929236 2.3819589604 2.119573318