Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF92 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2927,-1.8754,-1.3131;.9143,-1.2622,-.8351;.8091,-2.2378,-2.0407;-.2361,1.0047,-2.3088;.9823,-3.8406,.9864;1.1993,.0456,.7412;1.3296,1.9721,-1.7672;1.9786,2.4543,-2.2882;-.0008,3.5741,-.0139;-.7405,2.9357,.0613;.9156,2.6328,-1.1666;.4988,3.4508,.7996;.0734,-3.7372,.6864;.1384,-3.1128,-.067;-1.0327,.4483,-2.2652;-.6843,-.421,-1.9939;1.8265,-.1551,.0081;1.7608,.6109,-.5919;-1.8176,1.5165,.0923;-1.6258,1.095,-.78;-2.7718,1.6312,.1345;-1.0303,-2.1301,2.5913;-.5929,-2.37,3.4135;-.6398,-2.7317,1.9189;-.0331,.3432,1.9353;-.3841,-.541,2.1761;-.7194,.7358,1.368; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211521/Gau-20330.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211521/" 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 CONF92 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 4 5 6 6 7 7 7 9 9 9 10 13 13 15 15 17 19 19 19 22 22 22 25 25 2 3 14 16 17 7 15 13 17 25 8 11 18 10 11 12 19 14 24 16 20 18 20 21 27 23 24 26 26 27 0.9954 0.9631 1.7629 1.8796 1.664 1.9185 0.9727 0.9627 0.9854 1.7416 0.9619 0.9841 1.8494 0.9799 1.7478 0.9626 1.782 0.9807 1.7431 0.9751 1.725 0.9753 0.9876 0.9619 1.8555 0.9617 0.9832 1.7649 0.9814 0.9731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 14 7 4 4 4 8 8 11 10 10 11 5 5 14 4 4 16 2 2 6 10 10 10 20 20 21 23 23 24 6 6 26 1 1 1 1 1 1 4 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 14 16 14 16 16 15 8 11 18 11 18 18 11 12 12 14 24 24 16 20 20 6 18 18 20 21 27 21 27 27 24 26 26 26 27 27 105.0575 98.4865 91.2562 108.4673 107.232 138.9091 160.7622 130.5826 99.6478 89.9185 106.1325 123.7658 101.7921 95.485 104.0961 102.4925 104.1907 103.1746 101.7181 103.2842 96.0746 102.5703 99.4158 100.0171 104.767 101.9549 120.3515 89.3843 106.402 108.2247 127.3774 104.5624 105.0246 104.1618 105.5067 99.6836 104.736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 17 9 7 1 1 7 15 13 22 19 1 17 9 7 1 1 7 15 13 22 19 2 6 10 11 14 16 18 20 24 26 27 2 6 10 11 14 16 18 20 24 26 27 17 25 19 9 13 15 17 19 22 25 25 17 25 19 9 13 15 17 19 22 25 25 4 4 6 6 25 18 16 5 4 1 1 4 4 6 6 25 18 16 5 4 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.8673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.7458 168.8552 172.6678 174.9438 167.515 170.6189 178.2706 177.6041 179.565 174.8283 175.5701 176.1889 185.7536 186.9895 181.5619 179.712 183.5073 170.8163 180.7317 179.3792 172.7602 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2 2 3 3 16 16 2 2 3 3 14 14 3 3 14 14 16 16 15 15 15 7 7 4 4 8 8 18 18 4 4 8 8 11 11 11 11 11 12 12 12 5 5 14 14 4 4 4 16 16 16 2 2 18 18 10 10 20 20 21 21 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 22 22 22 22 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 7 7 7 15 15 9 9 9 9 9 9 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 25 25 5 24 5 24 5 24 4 20 4 20 4 20 6 18 6 18 6 18 8 11 18 16 20 10 12 10 12 10 12 2 6 2 6 2 6 20 21 27 20 21 27 23 26 23 26 10 21 27 10 21 27 26 27 26 27 6 26 6 26 6 26 6 27 6 27 -43.6976 62.1698 65.0116 170.879 -143.3301 -37.4626 32.6018 -64.666 -72.2672 -169.535 132.3562 35.0884 -174.8504 78.6944 -62.0331 -168.4883 77.3997 -29.0556 175.6183 -63.2688 38.6808 -64.603 39.8751 21.6962 126.6046 159.4231 -95.6685 -68.8592 36.0492 22.1889 -78.5119 -118.2677 141.0315 121.36 20.6592 -22.8954 -140.1139 85.1121 -125.2959 117.4856 -17.2884 -33.4395 76.2767 -140.9727 -31.2565 14.8887 141.6993 -76.4067 119.1676 -114.0217 27.8722 43.482 -64.1758 145.4561 37.7982 -72.4382 179.8145 29.3486 -78.3987 158.4863 50.739 99.3727 -156.1188 -10.3472 94.1613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 595.1040125883 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.96D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 30 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00103 0.00193 0.00265 0.00343 0.00421 0.00472 0.00534 0.00689 0.00727 0.00865 0.00956 0.01008 0.01065 0.01233 0.01569 0.01680 0.01826 0.02776 0.02917 0.03208 0.03363 0.03544 0.03777 0.03942 0.04052 0.04254 0.04395 0.04556 0.04641 0.04993 0.05027 0.05117 0.05230 0.05329 0.05454 0.05777 0.05840 0.06041 0.06087 0.06354 0.06462 0.06537 0.06821 0.06899 0.07117 0.07312 0.07562 0.07949 0.07968 0.08656 0.09195 0.09574 0.09951 0.10130 0.11823 0.13406 0.42799 0.44672 0.45287 0.47695 0.47975 0.48885 0.49287 0.50033 0.50205 0.50591 0.50984 0.53237 0.54870 0.54950 0.55020 0.55072 0.55107 0.62605 -3.21890147e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 1.87475 1.82464 3.34216 3.51365 3.26228 3.50204 1.84867 1.82381 1.86180 3.37264 1.82318 1.86167 3.49872 1.85569 3.36196 1.82430 3.39322 1.86029 3.34182 1.84922 3.32993 1.84813 1.86693 1.82287 3.46926 1.82374 1.86168 3.40277 1.85534 1.84722 1.84742 1.88385 1.58751 1.94556 1.94969 2.18414 2.88606 2.22916 1.79761 1.51276 1.85992 2.19711 1.79671 1.67768 1.83119 1.89272 1.83539 1.90996 1.86341 1.81200 1.66989 1.81096 1.74385 1.77252 1.82119 1.82004 2.15114 1.46614 1.86606 1.90740 2.20212 1.83438 1.90711 1.83032 1.85165 1.74197 1.83688 3.02336 3.06135 3.00775 2.98504 3.08005 2.93851 3.00577 3.14637 3.08330 3.12312 3.07230 3.03588 3.09410 3.29717 3.30392 3.09010 3.19334 3.25140 2.92928 3.09588 3.15382 2.99125 -1.48594 0.54769 0.54721 2.58083 2.99228 -1.25728 0.46751 -1.22826 -1.38140 -3.07717 2.38704 0.69128 -2.93407 1.49744 -0.79765 -2.64932 1.39840 -0.45328 -3.10429 -0.95300 0.83641 -1.26223 0.58260 0.36399 2.22070 2.74740 -1.67907 -1.16323 0.69349 0.35465 -1.41816 -2.00189 2.50848 2.13592 0.36311 -0.36631 -2.46950 1.52711 -2.26677 1.91322 -0.37336 0.10384 2.11901 -1.87879 0.13638 0.24099 2.54624 -1.25733 2.06715 -1.91079 0.56884 0.81155 -1.08140 2.62114 0.72820 -1.34639 3.03752 0.44256 -1.45671 2.72288 0.82361 1.34780 -3.10287 -0.60721 1.22530 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 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-0.00017 -0.00019 1.87474 1.82465 3.34213 3.51370 3.26247 3.50221 1.84865 1.82380 1.86180 3.37264 1.82318 1.86167 3.49867 1.85567 3.36196 1.82430 3.39339 1.86029 3.34183 1.84922 3.32990 1.84813 1.86693 1.82287 3.46918 1.82374 1.86167 3.40276 1.85533 1.84722 1.84741 1.88396 1.58752 1.94559 1.94977 2.18395 2.88615 2.22917 1.79758 1.51283 1.85991 2.19709 1.79669 1.67770 1.83118 1.89285 1.83542 1.91001 1.86332 1.81198 1.66974 1.81100 1.74389 1.77244 1.82119 1.82009 2.15123 1.46605 1.86606 1.90746 2.20202 1.83437 1.90730 1.83028 1.85181 1.74192 1.83686 3.02342 3.06133 3.00776 2.98508 3.08014 2.93851 3.00578 3.14636 3.08338 3.12304 3.07231 3.03590 3.09396 3.29731 3.30393 3.08995 3.19345 3.25146 2.92933 3.09589 3.15380 2.99138 -1.48634 0.54738 0.54691 2.58062 2.99186 -1.25761 0.46741 -1.22819 -1.38150 -3.07711 2.38703 0.69143 -2.93396 1.49755 -0.79747 -2.64915 1.39840 -0.45328 -3.10472 -0.95349 0.83591 -1.26174 0.58309 0.36407 2.22080 2.74745 -1.67901 -1.16322 0.69351 0.35468 -1.41815 -2.00195 2.50840 2.13593 0.36309 -0.36636 -2.46962 1.52711 -2.26695 1.91297 -0.37349 0.10398 2.11935 -1.87866 0.13670 0.24095 2.54637 -1.25730 2.06706 -1.91070 0.56882 0.81152 -1.08141 2.62103 0.72809 -1.34637 3.03738 0.44261 -1.45683 2.72287 0.82344 1.34767 -3.10302 -0.60738 1.22511 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001148 0.000177 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.775280e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 4 5 6 6 7 7 7 9 9 9 10 13 13 15 15 17 19 19 19 22 22 22 25 25 2 3 14 16 17 7 15 13 17 25 8 11 18 10 11 12 19 14 24 16 20 18 20 21 27 23 24 26 26 27 0.9921 0.9656 1.7686 1.8593 1.7263 1.8532 0.9783 0.9651 0.9852 1.7847 0.9648 0.9852 1.8514 0.982 1.7791 0.9654 1.7956 0.9844 1.7684 0.9786 1.7621 0.978 0.9879 0.9646 1.8359 0.9651 0.9852 1.8007 0.9818 0.9775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 14 7 4 4 4 8 8 11 10 10 11 5 5 14 4 4 16 2 2 6 10 10 10 20 20 21 23 23 24 6 6 26 1 1 1 1 1 1 4 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 14 16 14 16 16 15 8 11 18 11 18 18 11 12 12 14 24 24 16 20 20 6 18 18 20 21 27 21 27 27 24 26 26 26 27 27 105.8493 107.9369 90.9576 111.4724 111.7089 125.1418 165.359 127.7217 102.9956 86.6748 106.5656 125.8849 102.9442 96.124 104.9196 108.445 105.1604 109.4328 106.7657 103.8197 95.6779 103.7604 99.9155 101.5577 104.3465 104.2805 123.2511 84.0038 106.9173 109.2862 126.172 105.102 109.2693 104.8696 106.0918 99.8076 105.2452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 17 9 7 1 1 7 15 13 22 19 1 17 9 7 1 1 7 15 13 22 2 6 10 11 14 16 18 20 24 26 27 2 6 10 11 14 16 18 20 24 26 17 25 19 9 13 15 17 19 22 25 25 17 25 19 9 13 15 17 19 22 25 4 4 6 6 25 18 16 5 4 1 1 4 4 6 6 25 18 16 5 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.4025 172.3315 171.03 176.4739 168.3641 172.218 180.2737 176.6601 178.9413 176.0298 173.9432 177.2788 188.9141 189.3008 177.0499 182.9651 186.2913 167.8353 177.3811 180.7003 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 2 2 3 3 16 16 2 2 3 3 14 14 3 3 14 14 16 16 15 15 15 7 7 4 4 8 8 18 18 4 4 8 8 11 11 11 11 11 12 12 12 5 5 14 14 4 4 4 16 16 16 2 2 18 18 10 10 20 20 21 21 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 22 22 22 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 7 7 7 15 15 9 9 9 9 9 9 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 25 5 24 5 24 5 24 4 20 4 20 4 20 6 18 6 18 6 18 8 11 18 16 20 10 12 10 12 10 12 2 6 2 6 2 6 20 21 27 20 21 27 23 26 23 26 10 21 27 10 21 27 26 27 26 27 6 26 6 26 6 26 6 27 6 -85.1379 31.3803 31.3525 147.8707 171.4452 -72.0366 26.7865 -70.3738 -79.1486 -176.3088 136.7676 39.6073 -168.1098 85.797 -45.7018 -151.795 80.1222 -25.9709 -177.8625 -54.6026 47.9226 -72.3204 33.3807 20.855 127.2369 157.4143 -96.2038 -66.6481 39.7338 20.32 -81.2547 -114.6998 143.7255 122.3791 20.8044 -20.9878 -141.4919 87.4969 -129.8766 109.6193 -21.3919 5.9498 121.4104 -107.6466 7.814 13.8075 145.8885 -72.0396 118.4389 -109.48 32.5919 46.4983 -61.9594 150.1803 41.7226 -77.1424 174.0373 25.3567 -83.4635 156.0094 47.1892 77.223 -177.7816 -34.7908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0250659027 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:.2927,-1.8754,-1.3131;.9143,-1.2622,-.8351;.8091,-2.2378,-2.0407;-.2361,1.0047,-2.3088;.9823,-3.8406,.9864;1.1993,.0456,.7412;1.3295,1.9721,-1.7672;1.9786,2.4543,-2.2882;-.0008,3.5741,-.0139;-.7405,2.9357,.0613;.9156,2.6328,-1.1666;.4988,3.4509,.7996;.0734,-3.7372,.6864;.1384,-3.1128,-.067;-1.0327,.4483,-2.2652;-.6843,-.421,-1.9939;1.8265,-.1551,.0081;1.7608,.6109,-.5919;-1.8176,1.5165,.0923;-1.6258,1.095,-.78;-2.7718,1.6312,.1345;-1.0303,-2.1301,2.5913;-.5929,-2.37,3.4135;-.6397,-2.7317,1.9189;-.0331,.3432,1.9354;-.3841,-.541,2.1761;-.7194,.7358,1.368; 0.000000 0.995397 0.000000 0.963056 1.554468 0.000000 3.092853 2.938400 3.417331 0.000000 3.102434 3.157536 3.429567 5.984906 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3.353612 3.135943 3.930013 4.510922 3.936349 3.545412 4.918860 4.330733 3.411074 0.975078 0.000000 2.656603 1.663997 3.093630 3.311741 3.905407 0.985443 2.814912 3.479225 4.152839 4.018131 3.159389 3.923284 4.045334 3.406375 3.702290 3.222229 0.000000 2.976125 2.069918 3.334704 2.662844 4.786722 1.553108 1.849375 2.514511 3.495379 3.476792 2.265496 3.405050 4.836077 4.095620 3.260413 3.001533 0.975254 0.000000 4.234728 4.005544 5.054098 2.920352 6.110359 3.418530 3.683747 4.577947 2.746965 1.781971 3.209642 3.099678 5.615135 5.028091 2.704530 3.064437 4.010078 3.754146 0.000000 3.576004 3.465771 4.315767 2.068057 5.855061 3.375878 3.237007 4.136953 3.061586 2.209013 2.995560 3.543899 5.327999 4.618057 1.725018 2.158381 3.755291 3.426259 0.987553 0.000000 4.876733 4.785293 5.702954 3.576622 6.690192 4.318737 4.533612 5.395668 3.387460 2.415178 4.036487 3.801306 6.100751 5.569163 3.190937 3.619385 4.934648 4.702481 0.961941 1.561117 0.000000 4.130289 4.034146 4.984997 5.870996 3.090597 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0.4378808 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= 2.28D-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 -4.39312711e-01 -8.18254591e-01 -1.00809024e+00 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 -0.002335183 0.000155890 0.000304710 0.000385026 0.000050684 0.000151732 0.000826711 -0.001470890 -0.002430889 0.003147046 0.002222526 -0.000027131 0.002677290 -0.001381366 0.001084629 -0.000647586 0.000384467 0.001219716 -0.001244757 -0.003290879 -0.000189367 0.001999502 0.001151404 -0.001824178 0.000300184 0.001809969 -0.001720286 -0.002256552 -0.002107320 0.000542297 -0.000536889 0.001808010 0.000539713 0.001761199 0.000713811 0.002976904 -0.002060997 -0.002002740 0.001382249 -0.000032239 0.002167041 -0.003088967 -0.002453494 0.000412477 -0.001209708 0.001132119 -0.003401482 0.000546184 0.002518195 -0.001068540 0.000676966 -0.000056796 0.002376943 -0.001978298 0.001991359 0.000685553 0.001706405 -0.000101020 -0.000661235 -0.001069689 -0.002914047 0.000274847 0.000530274 -0.002243006 0.002044265 -0.000069983 0.000907709 -0.000818745 0.003610237 0.000615513 -0.001826942 -0.001844372 0.002218117 0.001268260 0.001564600 -0.000917258 -0.001530287 0.000863686 -0.002680147 0.002034278 -0.002247434 0.003610237 0.001706338 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.326187656513 -688.326187907093 -0.000000250580 -688.326187907616 -0.000000000523 -688.326187909882 -0.000000002266 -688.326187909939 -0.000000000057 -688.326187910 5 6.859581741242e+02 -2.810585516152e+03 8.448843437989e+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) PT10010.500S Sat Oct 1 17:53:27 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 -0.803543 0.449493 0.332937 0.344286 0.305024 0.413496 -0.777735 0.352223 -0.688170 0.390723 0.419429 0.304783 -0.720052 0.419872 -0.698110 0.378269 -0.786715 0.387465 -0.753263 0.391066 0.347357 -0.770146 0.316986 0.446199 -0.810505 0.427943 0.380688 -0.00000 -19.12928 -19.12900 -19.12896 -19.12544 -19.12339 -19.12133 -19.11575 -19.11238 -19.11043 -1.02860 -1.02254 -1.01683 -1.01427 -1.00881 -1.00617 -1.00037 -0.99389 -0.98885 -0.54720 -0.53898 -0.53659 -0.53245 -0.52915 -0.52845 -0.52379 -0.52206 -0.52055 -0.43641 -0.42829 -0.42067 -0.40653 -0.40282 -0.39398 -0.38730 -0.38519 -0.36923 -0.32985 -0.32793 -0.32580 -0.32508 -0.32386 -0.31989 -0.31919 -0.31674 -0.31068 0.00440 0.03150 0.04606 0.05648 0.07077 0.07461 0.09254 0.10226 0.10585 0.11548 0.12001 0.12791 0.13627 0.14386 0.14814 0.15717 0.16046 0.16355 0.16735 0.17208 0.18549 0.19488 0.19622 0.20650 0.21137 0.21479 0.21952 0.22419 0.22957 0.23613 0.24503 0.24936 0.25569 0.25931 0.26234 0.26937 0.27316 0.28022 0.28474 0.28540 0.29242 0.29514 0.29937 0.30722 0.31771 0.33684 0.36549 0.38494 0.41389 0.42203 0.44465 0.45591 0.46380 0.49729 0.51222 0.51795 0.52526 0.53472 0.54906 0.55528 0.56761 0.57592 0.57764 0.59893 0.60398 0.61418 0.62528 0.63537 0.65424 0.66143 0.68192 0.69244 0.90934 0.93543 0.94218 0.95911 0.96777 0.98051 0.98799 1.00569 1.01348 1.02228 1.03344 1.04123 1.04471 1.05168 1.05830 1.06676 1.07344 1.08455 1.08582 1.09130 1.09732 1.10338 1.10613 1.12666 1.12938 1.14430 1.15210 1.23074 1.24068 1.26293 1.26895 1.27297 1.27975 1.29093 1.30038 1.31447 1.31994 1.33130 1.34121 1.36204 1.36997 1.37594 1.39243 1.39595 1.41759 1.43390 1.43858 1.44444 1.47067 1.48886 1.49667 1.51160 1.54856 1.57107 1.58150 1.59172 1.61217 1.62086 1.62508 1.64625 1.65811 1.67175 1.69755 1.70848 1.72812 1.74630 1.75452 1.76938 1.78393 1.80704 1.82596 1.85796 2.02172 2.02627 2.03187 2.03951 2.05506 2.06614 2.18589 2.20968 2.25412 2.28616 2.32829 2.34797 2.35357 2.36851 2.39139 2.43875 2.45558 2.48068 2.52902 2.55295 2.57493 2.58771 2.60559 2.61102 2.69054 2.69694 2.70701 2.71844 2.73335 2.74576 2.75827 2.77617 2.79607 2.82897 2.85197 2.86868 3.06375 3.06715 3.07804 3.08760 3.09523 3.09919 3.10661 3.11612 3.12541 3.13206 3.13695 3.14571 3.15623 3.16761 3.17299 3.17833 3.19093 3.20650 3.29465 3.30663 3.31198 3.31682 3.32298 3.33077 3.34286 3.36172 3.37301 3.68420 3.69511 3.70281 3.70536 3.72314 3.73196 3.73721 3.75531 3.77098 3.89661 3.90023 3.90795 3.92257 3.92809 3.93274 3.93922 3.95544 3.96106 4.98861 5.00472 5.00856 5.01354 5.01526 5.03341 5.04506 5.06576 5.10669 5.36380 5.38002 5.38994 5.40439 5.43224 5.44652 5.46048 5.48629 5.49366 5.63945 5.65296 5.65792 5.66921 5.67550 5.68526 5.70928 5.74936 5.75767 49.87736 49.87956 49.89211 49.90959 49.92131 49.92709 49.93590 49.94318 49.97991 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 -0.771956 0.431519 0.334673 0.359493 0.317187 0.408219 -0.769910 0.357702 -0.694552 0.388379 0.414383 0.309216 -0.750245 0.428062 -0.722688 0.378150 -0.777994 0.377817 -0.743361 0.383261 0.353136 -0.756400 0.314511 0.437254 -0.819679 0.439226 0.374597 0.00000 1.33237820e-01 -1.22753784e+00 -9.28614575e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3387 -3.1201 -2.3603 3.9269 -50.4214 -57.1212 -64.9155 -4.7561 -5.3477 7.8469 7.0647 0.3648 -7.4295 -4.7561 -5.3477 7.8469 49.3537 -43.1316 28.8007 6.3736 -41.9004 -84.5773 -10.8210 26.2487 -22.1737 -14.8439 -1647.8626 -785.0902 -463.2733 80.4203 -92.0852 -82.1030 42.6847 -11.9914 48.8597 -396.3950 -363.4008 -214.7085 -4.8932 -5.6425 -4.5589 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3261879 6.442E-9 4.752E-6 -2.4145408,6.4799288,-4.0653879,-6.3187296,-4.1305417,-1.5071757 C01 [X(H18O9)] 1.2378776 -0.5603447 -0.7352547 -0.000007962 -0.000011025 0.000001615 -0.000003516 0.000001318 -0.000006005 -0.000000583 0.000000364 -0.000000378 -0.000023849 0.000007152 0.000005498 0.000002192 0.000000750 0.000001004 0.000001176 0.000003371 -0.000003754 0.000005235 -0.000003814 -0.000008523 -0.000003679 -0.000001076 -0.000003735 -0.000001237 0.000000916 -0.000003101 0.000001415 -0.000001114 0.000001124 -0.000002868 -0.000005486 -0.000003236 0.000001065 -0.000000090 -0.000003933 -0.000000876 -0.000003733 0.000009751 0.000002913 0.000006627 0.000000506 0.000002278 -0.000007567 -0.000000289 0.000001474 -0.000002575 0.000002092 0.000002736 0.000003702 0.000001883 -0.000001914 0.000000517 -0.000005010 0.000004225 0.000001099 0.000000497 -0.000002300 0.000002294 -0.000002758 0.000000413 -0.000002957 0.000007695 0.000009805 0.000007152 0.000004516 0.000004584 -0.000000109 0.000001951 0.000003991 0.000002726 -0.000000119 0.000003836 -0.000002374 0.000004576 0.000000815 0.000000941 0.000001789 0.000000631 0.000002993 -0.000003655 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:.4934,-1.9082,-1.3052;1.1011,-1.278,-.8386;1.0369,-2.3604,-1.9629;-.0795,.9835,-2.2849;.0786,-4.3341,.7141;1.2968,.1636,.7171;1.3046,2.0977,-1.7582;1.888,2.6208,-2.321;-.1694,3.56,.0424;-.8404,2.8468,.1155;.8594,2.7313,-1.1492;.2873,3.5597,.8929;-.5483,-3.6114,.5873;-.1449,-3.0391,-.1046;-.8384,.3671,-2.3169;-.453,-.4922,-2.0512;1.9397,-.019,-.0068;1.8291,.7313,-.6242;-1.8475,1.3631,.0236;-1.604,.9565,-.8433;-2.8111,1.3743,.0675;-.7223,-2.054,2.8495;-.0566,-2.3681,3.4736;-.6354,-2.6422,2.064;.0127,.4632,1.9198;-.2562,-.419,2.2563;-.7107,.7429,1.3249; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF92 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:.4934,-1.9082,-1.3052;1.1011,-1.278,-.8386;1.0369,-2.3604,-1.9629;-.0795,.9835,-2.2849;.0786,-4.3341,.7141;1.2968,.1636,.717;1.3046,2.0977,-1.7582;1.888,2.6208,-2.321;-.1694,3.56,.0424;-.8404,2.8468,.1155;.8594,2.7313,-1.1492;.2873,3.5597,.8929;-.5483,-3.6114,.5873;-.1449,-3.0391,-.1046;-.8384,.3671,-2.3169;-.453,-.4922,-2.0512;1.9397,-.019,-.0068;1.8291,.7313,-.6242;-1.8475,1.3631,.0236;-1.604,.9565,-.8433;-2.8111,1.3743,.0675;-.7223,-2.054,2.8495;-.0566,-2.3681,3.4736;-.6354,-2.6422,2.064;.0127,.4632,1.9198;-.2562,-.419,2.2563;-.7107,.7429,1.3249; Optimization 9Agua-solo CONF92 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/CONF92/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 4 5 6 6 7 7 7 9 9 9 10 13 13 15 15 17 19 19 19 22 22 22 25 25 2 3 14 16 17 7 15 13 17 25 8 11 18 10 11 12 19 14 24 16 20 18 20 21 27 23 24 26 26 27 0.9921 0.9656 1.7686 1.8593 1.7263 1.8532 0.9783 0.9651 0.9852 1.7847 0.9648 0.9852 1.8514 0.982 1.7791 0.9654 1.7956 0.9844 1.7684 0.9786 1.7621 0.978 0.9879 0.9646 1.8359 0.9651 0.9852 1.8007 0.9818 0.9775 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 14 7 4 4 4 8 8 11 10 10 11 5 5 14 4 4 16 2 2 6 10 10 10 20 20 21 23 23 24 6 6 26 1 1 1 1 1 1 4 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 14 16 14 16 16 15 8 11 18 11 18 18 11 12 12 14 24 24 16 20 20 6 18 18 20 21 27 21 27 27 24 26 26 26 27 27 105.8493 107.9369 90.9576 111.4724 111.7089 125.1418 165.359 127.7217 102.9956 86.6748 106.5656 125.8849 102.9442 96.124 104.9196 108.445 105.1604 109.4328 106.7657 103.8197 95.6779 103.7604 99.9155 101.5577 104.3465 104.2805 123.2511 84.0038 106.9173 109.2862 126.172 105.102 109.2693 104.8696 106.0918 99.8076 105.2452 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 17 9 7 1 1 7 15 13 22 19 1 17 9 7 1 1 7 15 13 22 19 2 6 10 11 14 16 18 20 24 26 27 2 6 10 11 14 16 18 20 24 26 27 17 25 19 9 13 15 17 19 22 25 25 17 25 19 9 13 15 17 19 22 25 25 4 4 6 6 25 18 16 5 4 1 1 4 4 6 6 25 18 16 5 4 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.226 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.4025 172.3315 171.03 176.4739 168.3641 172.218 180.2737 176.6601 178.9413 176.0298 173.9432 177.2788 188.9141 189.3008 177.0499 182.9651 186.2913 167.8353 177.3811 180.7003 171.3862 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2 2 3 3 16 16 2 2 3 3 14 14 3 3 14 14 16 16 15 15 15 7 7 4 4 8 8 18 18 4 4 8 8 11 11 11 11 11 12 12 12 5 5 14 14 4 4 4 16 16 16 2 2 18 18 10 10 20 20 21 21 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 22 22 22 22 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 7 7 7 15 15 9 9 9 9 9 9 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 25 25 5 24 5 24 5 24 4 20 4 20 4 20 6 18 6 18 6 18 8 11 18 16 20 10 12 10 12 10 12 2 6 2 6 2 6 20 21 27 20 21 27 23 26 23 26 10 21 27 10 21 27 26 27 26 27 6 26 6 26 6 26 6 27 6 27 -85.1379 31.3803 31.3525 147.8707 171.4452 -72.0366 26.7865 -70.3738 -79.1486 -176.3088 136.7676 39.6073 -168.1098 85.797 -45.7018 -151.795 80.1222 -25.9709 -177.8625 -54.6026 47.9226 -72.3204 33.3807 20.855 127.2369 157.4143 -96.2038 -66.6481 39.7338 20.32 -81.2547 -114.6998 143.7255 122.3791 20.8044 -20.9878 -141.4919 87.4969 -129.8766 109.6193 -21.3919 5.9498 121.4104 -107.6466 7.814 13.8075 145.8885 -72.0396 118.4389 -109.48 32.5919 46.4983 -61.9594 150.1803 41.7226 -77.1424 174.0373 25.3567 -83.4635 156.0094 47.1892 77.223 -177.7816 -34.7908 70.2046 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00026 0.00072 0.00094 0.00123 0.00134 0.00144 0.00228 0.00232 0.00246 0.00282 0.00337 0.00375 0.00412 0.00505 0.00522 0.00561 0.00613 0.00621 0.00694 0.00709 0.00802 0.00889 0.00927 0.00961 0.00982 0.01071 0.01106 0.01155 0.01172 0.01232 0.01248 0.01273 0.01313 0.01376 0.01393 0.01421 0.01503 0.01541 0.01586 0.01628 0.01664 0.01736 0.01805 0.01877 0.01912 0.02004 0.02096 0.03757 0.04304 0.04361 0.04569 0.04999 0.05262 0.05479 0.06250 0.06808 0.36140 0.38759 0.40058 0.42718 0.43218 0.44015 0.44469 0.45053 0.45328 0.45711 0.46504 0.47574 0.52523 0.52583 0.52641 0.52742 0.52829 0.52850 Angle between quadratic step and forces= 71.65 degrees. 1 2 0.00058055 0.00000038 0.00000043 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 1.87475 1.82464 3.34216 3.51365 3.26228 3.50204 1.84867 1.82381 1.86180 3.37264 1.82318 1.86167 3.49872 1.85569 3.36196 1.82430 3.39322 1.86029 3.34182 1.84922 3.32993 1.84813 1.86693 1.82287 3.46926 1.82374 1.86168 3.40277 1.85534 1.84722 1.84742 1.88385 1.58751 1.94556 1.94969 2.18414 2.88606 2.22916 1.79761 1.51276 1.85992 2.19711 1.79671 1.67768 1.83119 1.89272 1.83539 1.90996 1.86341 1.81200 1.66989 1.81096 1.74385 1.77252 1.82119 1.82004 2.15114 1.46614 1.86606 1.90740 2.20212 1.83438 1.90711 1.83032 1.85165 1.74197 1.83688 3.02336 3.06135 3.00775 2.98504 3.08005 2.93851 3.00577 3.14637 3.08330 3.12312 3.07230 3.03588 3.09410 3.29717 3.30392 3.09010 3.19334 3.25140 2.92928 3.09588 3.15382 2.99125 -1.48594 0.54769 0.54721 2.58083 2.99228 -1.25728 0.46751 -1.22826 -1.38140 -3.07717 2.38704 0.69128 -2.93407 1.49744 -0.79765 -2.64932 1.39840 -0.45328 -3.10429 -0.95300 0.83641 -1.26223 0.58260 0.36399 2.22070 2.74740 -1.67907 -1.16323 0.69349 0.35465 -1.41816 -2.00189 2.50848 2.13592 0.36311 -0.36631 -2.46950 1.52711 -2.26677 1.91322 -0.37336 0.10384 2.11901 -1.87879 0.13638 0.24099 2.54624 -1.25733 2.06715 -1.91079 0.56884 0.81155 -1.08140 2.62114 0.72820 -1.34639 3.03752 0.44256 -1.45671 2.72288 0.82361 1.34780 -3.10287 -0.60721 1.22530 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00013 -0.00018 0.00021 0.00060 -0.00004 0.00000 -0.00001 0.00010 0.00000 -0.00000 -0.00025 -0.00001 0.00004 -0.00000 -0.00002 0.00002 -0.00011 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00040 -0.00000 0.00001 -0.00021 0.00000 0.00003 -0.00005 -0.00027 0.00005 0.00007 -0.00005 0.00015 -0.00003 0.00053 -0.00051 0.00065 -0.00003 -0.00025 -0.00060 0.00008 -0.00001 -0.00006 -0.00005 0.00031 -0.00007 -0.00001 -0.00033 0.00005 0.00005 -0.00039 0.00007 0.00027 0.00083 -0.00003 0.00006 0.00040 -0.00130 0.00001 0.00071 0.00007 0.00015 -0.00038 0.00002 0.00015 0.00009 -0.00002 0.00010 0.00026 0.00047 -0.00005 -0.00016 0.00003 -0.00006 0.00029 0.00009 -0.00016 0.00011 -0.00005 0.00024 0.00016 -0.00027 -0.00040 0.00007 -0.00004 0.00022 0.00040 0.00066 0.00016 0.00042 0.00039 0.00065 0.00010 0.00038 0.00006 0.00034 -0.00007 0.00021 -0.00016 -0.00018 -0.00034 -0.00036 -0.00016 -0.00018 -0.00482 -0.00501 -0.00548 0.00511 0.00507 0.00030 0.00032 0.00057 0.00059 -0.00025 -0.00023 0.00068 0.00068 -0.00053 -0.00053 0.00030 0.00030 -0.00023 -0.00115 0.00016 -0.00017 -0.00109 0.00023 -0.00181 -0.00097 -0.00184 -0.00101 -0.00069 0.00062 -0.00071 -0.00082 0.00049 -0.00084 -0.00000 0.00008 -0.00039 -0.00031 0.00037 0.00028 0.00060 0.00052 -0.00014 -0.00022 0.00092 0.00054 0.00058 0.00020 -0.00001 0.00000 -0.00013 -0.00018 0.00021 0.00060 -0.00004 0.00000 -0.00001 0.00010 0.00000 -0.00000 -0.00025 -0.00001 0.00004 -0.00000 -0.00002 0.00002 -0.00011 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00040 -0.00000 0.00001 -0.00021 0.00000 0.00003 -0.00005 -0.00027 0.00005 0.00007 -0.00005 0.00015 -0.00003 0.00053 -0.00051 0.00065 -0.00003 -0.00025 -0.00060 0.00008 -0.00001 -0.00006 -0.00005 0.00031 -0.00007 -0.00001 -0.00033 0.00005 0.00005 -0.00039 0.00007 0.00027 0.00083 -0.00003 0.00006 0.00040 -0.00130 0.00001 0.00071 0.00007 0.00015 -0.00038 0.00002 0.00015 0.00009 -0.00002 0.00010 0.00026 0.00047 -0.00005 -0.00016 0.00003 -0.00006 0.00029 0.00009 -0.00016 0.00011 -0.00005 0.00024 0.00016 -0.00027 -0.00040 0.00007 -0.00004 0.00022 0.00040 0.00066 0.00016 0.00042 0.00039 0.00065 0.00010 0.00038 0.00006 0.00034 -0.00007 0.00021 -0.00016 -0.00018 -0.00034 -0.00036 -0.00016 -0.00018 -0.00482 -0.00501 -0.00548 0.00511 0.00507 0.00030 0.00031 0.00057 0.00059 -0.00025 -0.00023 0.00068 0.00068 -0.00053 -0.00053 0.00030 0.00030 -0.00023 -0.00115 0.00016 -0.00017 -0.00109 0.00023 -0.00181 -0.00097 -0.00184 -0.00101 -0.00069 0.00062 -0.00071 -0.00082 0.00049 -0.00084 -0.00000 0.00008 -0.00039 -0.00031 0.00037 0.00028 0.00060 0.00052 -0.00014 -0.00022 0.00092 0.00054 0.00058 0.00020 1.87475 1.82465 3.34202 3.51348 3.26249 3.50265 1.84863 1.82381 1.86180 3.37274 1.82319 1.86167 3.49847 1.85567 3.36201 1.82430 3.39320 1.86031 3.34171 1.84924 3.32992 1.84814 1.86693 1.82287 3.46887 1.82374 1.86169 3.40256 1.85534 1.84725 1.84737 1.88359 1.58756 1.94563 1.94964 2.18429 2.88603 2.22969 1.79710 1.51341 1.85989 2.19685 1.79612 1.67776 1.83118 1.89266 1.83534 1.91027 1.86334 1.81198 1.66956 1.81101 1.74391 1.77212 1.82126 1.82031 2.15197 1.46612 1.86612 1.90781 2.20081 1.83438 1.90782 1.83039 1.85180 1.74159 1.83689 3.02352 3.06144 3.00773 2.98514 3.08031 2.93898 3.00573 3.14621 3.08333 3.12305 3.07259 3.03597 3.09394 3.29728 3.30387 3.09035 3.19350 3.25113 2.92888 3.09596 3.15377 2.99147 -1.48553 0.54835 0.54737 2.58125 2.99267 -1.25663 0.46761 -1.22788 -1.38134 -3.07682 2.38697 0.69148 -2.93423 1.49726 -0.79798 -2.64968 1.39824 -0.45346 -3.10911 -0.95801 0.83093 -1.25712 0.58767 0.36429 2.22102 2.74797 -1.67849 -1.16348 0.69326 0.35533 -1.41748 -2.00242 2.50795 2.13622 0.36341 -0.36654 -2.47065 1.52727 -2.26694 1.91213 -0.37313 0.10203 2.11804 -1.88063 0.13537 0.24030 2.54686 -1.25804 2.06633 -1.91029 0.56800 0.81154 -1.08132 2.62075 0.72789 -1.34602 3.03780 0.44316 -1.45619 2.72274 0.82338 1.34872 -3.10234 -0.60664 1.22550 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.002858 0.000581 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.685741e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 591.4307829255 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) -0.0245233643 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.992077 0.000000 0.965560 1.561969 0.000000 3.106464 2.932582 3.540056 0.000000 3.183571 3.577240 3.461247 6.107114 0.000000 3.004607 2.129933 3.690572 3.402688 4.659837 0.000000 4.112178 3.504555 4.470778 1.853202 6.998811 3.141232 0.000000 4.846508 4.244682 5.066095 2.559883 7.801117 3.951837 0.964788 0.000000 5.670691 5.079006 6.366119 3.473138 7.926544 3.760344 2.748309 3.271159 0.000000 5.138829 4.657621 5.912593 3.132522 7.264197 3.482659 2.944984 3.664930 0.981987 0.000000 4.656481 4.028487 5.159319 2.286045 7.348552 3.204170 0.985155 1.563114 1.779075 2.121828 0.000000 5.896834 5.202284 6.615541 4.107312 7.898636 3.547313 3.193904 3.711213 0.965381 1.544152 2.276812 0.000000 2.751012 3.193569 3.252922 5.439035 0.965117 4.203854 6.444237 7.296219 7.202056 6.481987 6.725063 7.226109 0.000000 1.768592 2.278782 2.304437 4.575958 1.548377 3.607098 5.587613 6.409340 6.600758 5.930893 5.949492 6.687748 0.984422 0.000000 2.823876 2.941670 3.328889 0.978273 5.668297 3.715586 2.810607 3.537331 4.025990 3.473532 3.136168 4.665099 4.934286 4.120333 0.000000 1.859346 2.122036 2.391153 1.540111 4.763415 3.339970 3.143615 3.904343 4.569939 3.999238 3.595399 5.063048 4.086626 3.220362 0.978565 0.000000 2.710506 1.726326 3.181740 3.205028 4.754363 0.985224 2.819764 3.510973 4.154529 3.994617 3.167963 4.043187 4.410086 3.671001 3.633717 3.182568 0.000000 3.035601 2.147834 3.460969 2.542475 5.523980 1.550686 1.851444 2.540220 3.527000 3.485490 2.283751 3.560724 5.096996 4.287505 3.180173 2.956557 0.977989 0.000000 4.236397 4.051286 5.111765 2.932439 6.053494 3.436064 3.694628 4.586200 2.764628 1.795615 3.251917 3.184126 5.172134 4.721655 2.736433 3.113171 4.031691 3.786346 0.000000 3.580412 3.508656 4.385196 2.098379 5.766088 3.387940 3.255633 4.140962 3.101719 2.252867 3.051507 3.656238 4.901746 4.317334 1.762124 2.209748 3.769553 3.447448 0.987936 0.000000 4.855836 4.812577 5.733890 3.626057 6.430747 4.331582 4.560189 5.416664 3.428798 2.460523 4.098096 3.880398 5.499767 5.159054 3.254420 3.678837 4.951493 4.735327 0.964623 1.568800 0.000000 4.331389 4.186761 5.132949 6.000160 3.224893 3.679969 6.524983 7.443233 6.301014 5.613076 6.433498 6.030056 2.751882 3.167048 5.706720 5.150612 4.402967 5.131713 4.574744 4.845335 4.884233 0.000000 4.832384 4.596118 5.545403 6.662973 3.390929 3.980013 7.012014 7.889815 6.850467 6.251947 6.943574 6.474392 3.180922 3.641684 6.451594 5.848125 4.649451 5.473134 5.388140 5.664238 5.761472 0.965083 0.000000 3.628300 3.647118 4.369355 5.689268 2.279123 3.663396 6.390521 7.300339 6.539982 5.828179 6.436830 6.378610 1.768414 2.258475 5.318742 4.646573 4.219079 4.967985 4.655598 4.726645 4.985153 0.985157 1.548333 0.000000 4.031843 3.438775 4.908869 4.237790 4.947001 1.784724 4.227038 5.114307 3.625978 3.108805 3.908874 3.273836 4.323540 4.048372 4.322426 4.110845 2.767254 3.137377 2.804633 3.239109 3.497864 2.782314 3.230467 3.175649 0.000000 3.932447 3.486887 4.821025 4.756154 4.221187 2.262861 4.988565 5.898283 4.554286 3.948405 4.771367 4.240815 3.614146 3.528582 4.676658 4.312660 3.178619 3.737521 3.270064 3.649139 3.812408 1.800668 2.306678 2.263492 0.981802 0.000000 3.923716 3.470879 4.847012 3.672443 5.174154 2.176028 3.924551 4.855126 3.142293 2.430203 3.541157 3.019478 4.419267 4.082463 3.663319 3.604162 3.062454 3.201512 1.835856 2.354671 2.528099 3.185468 3.837104 3.465644 0.977504 1.556973 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2309,-2.0418,-.0098;.7823,-1.5699,-.7584;1.3501,-2.953,-.3063;-1.7593,-1.5957,.7044;4.2719,-1.1064,-.122;.0397,.2902,-1.4831;-2.6918,-1.1134,-.8227;-3.4361,-1.5729,-1.2296;-3.2256,1.4648,-.0344;-2.4879,1.4495,.6136;-3.0044,-.203,-.6131;-2.9346,2.0699,-.7281;3.6087,-.7482,.4808;2.7839,-1.2475,.2822;-1.144,-1.6386,1.4638;-.2825,-1.8574,1.0545;-.1223,-.6029,-1.866;-1.041,-.815,-1.6061;-1.0784,1.0896,1.6661;-1.0577,.1031,1.7168;-.9947,1.4188,2.569;3.0611,1.8826,-.1127;3.5368,2.1058,-.9221;3.2927,.9427,.0703;.3298,1.837,-.6413;1.2921,1.8656,-.4485;-.0983,1.643,.2158; 0.9569899 0.5162975 0.4378808 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= 2.28D-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 -688.326187909941 -688.326187910 1 6.859582090139e+02 -2.810585516107e+03 8.448843088640e+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= 3.90D+01 1.25D+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= 1.60D+00 1.54D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.55D-02 1.13D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.89D-05 5.96D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.39D-08 1.65D-05. 46 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 5.52D-11 6.31D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 3.82D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 454 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.204 0.060 101.284 1.686 -0.460 94.534 93.584 0.350 93.521 1.211 -0.158 88.507 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3405.100S Sat Oct 1 18:00:35 2022 -19.12928 -19.12900 -19.12896 -19.12544 -19.12339 -19.12133 -19.11575 -19.11238 -19.11044 -1.02860 -1.02254 -1.01683 -1.01427 -1.00881 -1.00617 -1.00037 -0.99389 -0.98885 -0.54720 -0.53898 -0.53659 -0.53245 -0.52915 -0.52845 -0.52379 -0.52206 -0.52055 -0.43641 -0.42829 -0.42067 -0.40653 -0.40282 -0.39398 -0.38730 -0.38519 -0.36923 -0.32985 -0.32793 -0.32580 -0.32508 -0.32386 -0.31989 -0.31919 -0.31674 -0.31068 0.00440 0.03150 0.04606 0.05648 0.07077 0.07461 0.09254 0.10226 0.10585 0.11548 0.12001 0.12791 0.13627 0.14386 0.14814 0.15717 0.16046 0.16355 0.16735 0.17208 0.18549 0.19488 0.19622 0.20650 0.21137 0.21479 0.21952 0.22419 0.22957 0.23613 0.24503 0.24936 0.25569 0.25931 0.26234 0.26937 0.27316 0.28022 0.28474 0.28540 0.29242 0.29514 0.29937 0.30722 0.31771 0.33684 0.36549 0.38494 0.41389 0.42203 0.44465 0.45591 0.46380 0.49729 0.51222 0.51795 0.52526 0.53472 0.54905 0.55528 0.56761 0.57592 0.57764 0.59893 0.60398 0.61417 0.62528 0.63537 0.65424 0.66143 0.68192 0.69244 0.90934 0.93543 0.94218 0.95911 0.96777 0.98051 0.98799 1.00569 1.01348 1.02228 1.03344 1.04123 1.04471 1.05168 1.05830 1.06676 1.07344 1.08455 1.08582 1.09130 1.09732 1.10338 1.10613 1.12666 1.12938 1.14430 1.15210 1.23074 1.24068 1.26293 1.26895 1.27297 1.27975 1.29093 1.30038 1.31447 1.31994 1.33130 1.34121 1.36204 1.36997 1.37594 1.39243 1.39595 1.41759 1.43390 1.43858 1.44444 1.47067 1.48886 1.49667 1.51160 1.54856 1.57107 1.58150 1.59171 1.61217 1.62086 1.62508 1.64625 1.65811 1.67175 1.69755 1.70848 1.72812 1.74630 1.75452 1.76938 1.78393 1.80704 1.82596 1.85796 2.02172 2.02627 2.03187 2.03951 2.05506 2.06614 2.18589 2.20968 2.25412 2.28616 2.32829 2.34796 2.35357 2.36850 2.39139 2.43875 2.45558 2.48068 2.52902 2.55295 2.57493 2.58771 2.60559 2.61102 2.69054 2.69694 2.70701 2.71844 2.73335 2.74576 2.75827 2.77617 2.79607 2.82897 2.85197 2.86868 3.06375 3.06715 3.07804 3.08760 3.09523 3.09919 3.10661 3.11612 3.12541 3.13206 3.13695 3.14571 3.15622 3.16761 3.17299 3.17833 3.19093 3.20650 3.29465 3.30663 3.31198 3.31682 3.32298 3.33077 3.34286 3.36172 3.37301 3.68420 3.69511 3.70281 3.70536 3.72314 3.73196 3.73721 3.75531 3.77098 3.89661 3.90023 3.90795 3.92257 3.92809 3.93274 3.93922 3.95544 3.96106 4.98861 5.00472 5.00856 5.01354 5.01526 5.03341 5.04506 5.06576 5.10669 5.36380 5.38002 5.38994 5.40439 5.43224 5.44652 5.46048 5.48629 5.49366 5.63945 5.65296 5.65792 5.66921 5.67551 5.68526 5.70928 5.74936 5.75767 49.87736 49.87956 49.89211 49.90959 49.92131 49.92709 49.93590 49.94318 49.97991 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 -0.771956 0.431518 0.334673 0.359493 0.317187 0.408220 -0.769910 0.357702 -0.694553 0.388380 0.414382 0.309217 -0.750245 0.428062 -0.722688 0.378150 -0.777995 0.377817 -0.743362 0.383261 0.353136 -0.756401 0.314512 0.437254 -0.819680 0.439226 0.374597 -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 -0.005765 0.002174 0.003044 -0.004996 0.014956 0.008042 -0.006964 -0.004635 -0.005856 -0.00000 1.33238467e-01 -1.22753846e+00 -9.28613831e-01 1.01204169e+02 5.95196763e-02 1.01283532e+02 1.68587293e+00 -4.59893207e-01 9.45339237e+01 -15.7121 -3.7040 -0.0007 0.0006 0.0008 10.2553 22.0392 37.1868 40.6331 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 19.3700 36.9760 40.5583 48.1519 60.9441 66.0400 73.5249 75.5614 95.1402 163.4628 167.8628 175.3874 186.0013 197.9960 203.2080 216.9816 221.7594 227.0967 235.5930 237.6459 248.0379 254.2581 256.8931 263.8136 272.8122 285.9726 296.3244 392.9273 398.0385 417.8599 461.5780 469.9853 485.7159 524.3017 583.5554 594.7046 625.7027 635.0595 655.3075 695.5888 720.5660 732.7848 739.6350 780.6471 794.9093 818.7286 854.8877 914.1320 1595.8786 1606.3693 1609.6347 1616.7435 1622.4501 1627.3486 1640.5224 1653.1255 1665.5020 3233.1664 3315.1943 3360.9496 3372.3319 3382.9147 3422.5624 3466.1049 3468.4827 3523.0898 3542.4289 3558.6403 3564.3181 3823.3537 3826.3257 3827.6295 3831.2257 3835.7827 3836.6835 5.2421 5.7329 5.2607 5.5047 6.3965 6.6138 7.1484 6.8488 7.0740 3.7394 2.6286 2.9801 4.5474 5.1510 4.4888 4.5521 5.4089 3.2179 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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:.4934,-1.9082,-1.3052;1.1011,-1.278,-.8386;1.0369,-2.3604,-1.9629;-.0795,.9835,-2.2849;.0786,-4.3341,.7141;1.2968,.1636,.7171;1.3046,2.0977,-1.7582;1.888,2.6208,-2.321;-.1694,3.56,.0424;-.8404,2.8468,.1155;.8594,2.7313,-1.1492;.2873,3.5597,.8929;-.5483,-3.6114,.5873;-.1449,-3.0391,-.1046;-.8384,.3671,-2.3169;-.453,-.4922,-2.0512;1.9397,-.019,-.0068;1.8291,.7313,-.6242;-1.8475,1.3631,.0236;-1.604,.9565,-.8433;-2.8111,1.3743,.0675;-.7223,-2.054,2.8495;-.0566,-2.3681,3.4736;-.6354,-2.6422,2.064;.0127,.4632,1.9198;-.2562,-.419,2.2563;-.7107,.7429,1.3249; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4934,-1.9082,-1.3052;1.1011,-1.278,-.8386;1.0369,-2.3604,-1.9629;-.0795,.9835,-2.2849;.0786,-4.3341,.7141;1.2968,.1636,.717;1.3046,2.0977,-1.7582;1.888,2.6208,-2.321;-.1694,3.56,.0424;-.8404,2.8468,.1155;.8594,2.7313,-1.1492;.2873,3.5597,.8929;-.5483,-3.6114,.5873;-.1449,-3.0391,-.1046;-.8384,.3671,-2.3169;-.453,-.4922,-2.0512;1.9397,-.019,-.0068;1.8291,.7313,-.6242;-1.8475,1.3631,.0236;-1.604,.9565,-.8433;-2.8111,1.3743,.0675;-.7223,-2.054,2.8495;-.0566,-2.3681,3.4736;-.6354,-2.6422,2.064;.0127,.4632,1.9198;-.2562,-.419,2.2563;-.7107,.7429,1.3249; 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 CONF92 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 591.4307829255 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) -0.0245233643 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.992077 0.000000 0.965560 1.561969 0.000000 3.106464 2.932582 3.540056 0.000000 3.183571 3.577240 3.461247 6.107114 0.000000 3.004607 2.129933 3.690572 3.402688 4.659837 0.000000 4.112178 3.504555 4.470778 1.853202 6.998811 3.141232 0.000000 4.846508 4.244682 5.066095 2.559883 7.801117 3.951837 0.964788 0.000000 5.670691 5.079006 6.366119 3.473138 7.926544 3.760344 2.748309 3.271159 0.000000 5.138829 4.657621 5.912593 3.132522 7.264197 3.482659 2.944984 3.664930 0.981987 0.000000 4.656481 4.028487 5.159319 2.286045 7.348552 3.204170 0.985155 1.563114 1.779075 2.121828 0.000000 5.896834 5.202284 6.615541 4.107312 7.898636 3.547313 3.193904 3.711213 0.965381 1.544152 2.276812 0.000000 2.751012 3.193569 3.252922 5.439035 0.965117 4.203854 6.444237 7.296219 7.202056 6.481987 6.725063 7.226109 0.000000 1.768592 2.278782 2.304437 4.575958 1.548377 3.607098 5.587613 6.409340 6.600758 5.930893 5.949492 6.687748 0.984422 0.000000 2.823876 2.941670 3.328889 0.978273 5.668297 3.715586 2.810607 3.537331 4.025990 3.473532 3.136168 4.665099 4.934286 4.120333 0.000000 1.859346 2.122036 2.391153 1.540111 4.763415 3.339970 3.143615 3.904343 4.569939 3.999238 3.595399 5.063048 4.086626 3.220362 0.978565 0.000000 2.710506 1.726326 3.181740 3.205028 4.754363 0.985224 2.819764 3.510973 4.154529 3.994617 3.167963 4.043187 4.410086 3.671001 3.633717 3.182568 0.000000 3.035601 2.147834 3.460969 2.542475 5.523980 1.550686 1.851444 2.540220 3.527000 3.485490 2.283751 3.560724 5.096996 4.287505 3.180173 2.956557 0.977989 0.000000 4.236397 4.051286 5.111765 2.932439 6.053494 3.436064 3.694628 4.586200 2.764628 1.795615 3.251917 3.184126 5.172134 4.721655 2.736433 3.113171 4.031691 3.786346 0.000000 3.580412 3.508656 4.385196 2.098379 5.766088 3.387940 3.255633 4.140962 3.101719 2.252867 3.051507 3.656238 4.901746 4.317334 1.762124 2.209748 3.769553 3.447448 0.987936 0.000000 4.855836 4.812577 5.733890 3.626057 6.430747 4.331582 4.560189 5.416664 3.428798 2.460523 4.098096 3.880398 5.499767 5.159054 3.254420 3.678837 4.951493 4.735327 0.964623 1.568800 0.000000 4.331389 4.186761 5.132949 6.000160 3.224893 3.679969 6.524983 7.443233 6.301014 5.613076 6.433498 6.030056 2.751882 3.167048 5.706720 5.150612 4.402967 5.131713 4.574744 4.845335 4.884233 0.000000 4.832384 4.596118 5.545403 6.662973 3.390929 3.980013 7.012014 7.889815 6.850467 6.251947 6.943574 6.474392 3.180922 3.641684 6.451594 5.848125 4.649451 5.473134 5.388140 5.664238 5.761472 0.965083 0.000000 3.628300 3.647118 4.369355 5.689268 2.279123 3.663396 6.390521 7.300339 6.539982 5.828179 6.436830 6.378610 1.768414 2.258475 5.318742 4.646573 4.219079 4.967985 4.655598 4.726645 4.985153 0.985157 1.548333 0.000000 4.031843 3.438775 4.908869 4.237790 4.947001 1.784724 4.227038 5.114307 3.625978 3.108805 3.908874 3.273836 4.323540 4.048372 4.322426 4.110845 2.767254 3.137377 2.804633 3.239109 3.497864 2.782314 3.230467 3.175649 0.000000 3.932447 3.486887 4.821025 4.756154 4.221187 2.262861 4.988565 5.898283 4.554286 3.948405 4.771367 4.240815 3.614146 3.528582 4.676658 4.312660 3.178619 3.737521 3.270064 3.649139 3.812408 1.800668 2.306678 2.263492 0.981802 0.000000 3.923716 3.470879 4.847012 3.672443 5.174154 2.176028 3.924551 4.855126 3.142293 2.430203 3.541157 3.019478 4.419267 4.082463 3.663319 3.604162 3.062454 3.201512 1.835856 2.354671 2.528099 3.185468 3.837104 3.465644 0.977504 1.556973 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2309,-2.0418,-.0098;.7823,-1.5699,-.7584;1.3501,-2.953,-.3063;-1.7593,-1.5957,.7044;4.2719,-1.1064,-.122;.0397,.2902,-1.4831;-2.6918,-1.1134,-.8227;-3.4361,-1.5729,-1.2296;-3.2256,1.4648,-.0344;-2.4879,1.4495,.6136;-3.0044,-.203,-.6131;-2.9346,2.0699,-.7281;3.6087,-.7482,.4808;2.7839,-1.2475,.2822;-1.144,-1.6386,1.4638;-.2825,-1.8574,1.0545;-.1223,-.6029,-1.866;-1.041,-.815,-1.6061;-1.0784,1.0896,1.6661;-1.0577,.1031,1.7168;-.9947,1.4188,2.569;3.0611,1.8826,-.1127;3.5368,2.1058,-.9221;3.2927,.9427,.0703;.3298,1.837,-.6413;1.2921,1.8656,-.4485;-.0983,1.643,.2158; 0.9569899 0.5162975 0.4378808 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= 2.28D-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 -688.326187909944 -688.326187910 1 6.859581573636e+02 -2.810585499833e+03 8.448843442400e+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. PT59.700S Sat Oct 1 18:00:42 2022 -19.12928 -19.12900 -19.12896 -19.12544 -19.12339 -19.12133 -19.11575 -19.11238 -19.11043 -1.02860 -1.02254 -1.01683 -1.01427 -1.00881 -1.00617 -1.00037 -0.99389 -0.98885 -0.54720 -0.53898 -0.53659 -0.53245 -0.52915 -0.52845 -0.52379 -0.52205 -0.52055 -0.43641 -0.42829 -0.42067 -0.40653 -0.40282 -0.39398 -0.38730 -0.38519 -0.36923 -0.32985 -0.32793 -0.32580 -0.32508 -0.32386 -0.31989 -0.31919 -0.31674 -0.31068 0.00440 0.03150 0.04606 0.05648 0.07077 0.07461 0.09254 0.10226 0.10585 0.11548 0.12001 0.12791 0.13627 0.14386 0.14814 0.15717 0.16046 0.16355 0.16735 0.17208 0.18549 0.19488 0.19622 0.20650 0.21137 0.21479 0.21952 0.22419 0.22957 0.23613 0.24503 0.24936 0.25569 0.25931 0.26234 0.26937 0.27316 0.28022 0.28474 0.28540 0.29242 0.29514 0.29937 0.30722 0.31771 0.33684 0.36549 0.38494 0.41389 0.42203 0.44465 0.45591 0.46380 0.49729 0.51222 0.51795 0.52526 0.53472 0.54906 0.55528 0.56761 0.57592 0.57764 0.59893 0.60398 0.61418 0.62528 0.63537 0.65424 0.66143 0.68192 0.69244 0.90934 0.93543 0.94218 0.95911 0.96777 0.98051 0.98799 1.00569 1.01348 1.02228 1.03344 1.04123 1.04471 1.05168 1.05830 1.06676 1.07344 1.08455 1.08582 1.09130 1.09732 1.10338 1.10613 1.12666 1.12938 1.14430 1.15210 1.23074 1.24068 1.26293 1.26895 1.27297 1.27975 1.29093 1.30038 1.31447 1.31994 1.33130 1.34121 1.36204 1.36997 1.37594 1.39243 1.39595 1.41759 1.43390 1.43858 1.44444 1.47067 1.48886 1.49667 1.51160 1.54856 1.57107 1.58150 1.59172 1.61217 1.62086 1.62508 1.64625 1.65811 1.67175 1.69755 1.70848 1.72812 1.74630 1.75452 1.76938 1.78393 1.80704 1.82596 1.85796 2.02172 2.02627 2.03187 2.03951 2.05506 2.06614 2.18589 2.20968 2.25412 2.28616 2.32829 2.34797 2.35357 2.36851 2.39139 2.43875 2.45558 2.48068 2.52902 2.55295 2.57493 2.58771 2.60559 2.61102 2.69054 2.69694 2.70701 2.71844 2.73335 2.74576 2.75827 2.77617 2.79607 2.82897 2.85197 2.86868 3.06375 3.06715 3.07805 3.08760 3.09523 3.09919 3.10661 3.11612 3.12541 3.13206 3.13695 3.14571 3.15623 3.16761 3.17299 3.17833 3.19093 3.20651 3.29465 3.30663 3.31198 3.31682 3.32298 3.33077 3.34286 3.36172 3.37301 3.68420 3.69511 3.70281 3.70536 3.72314 3.73196 3.73721 3.75531 3.77098 3.89661 3.90023 3.90796 3.92257 3.92809 3.93274 3.93922 3.95544 3.96106 4.98861 5.00472 5.00856 5.01354 5.01526 5.03341 5.04506 5.06576 5.10669 5.36380 5.38002 5.38994 5.40439 5.43224 5.44652 5.46048 5.48629 5.49366 5.63945 5.65296 5.65792 5.66921 5.67550 5.68526 5.70928 5.74936 5.75768 49.87736 49.87956 49.89211 49.90959 49.92132 49.92709 49.93590 49.94318 49.97991 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 -0.771957 0.431519 0.334673 0.359493 0.317187 0.408219 -0.769910 0.357702 -0.694552 0.388379 0.414383 0.309216 -0.750245 0.428062 -0.722687 0.378150 -0.777994 0.377817 -0.743361 0.383261 0.353136 -0.756400 0.314511 0.437254 -0.819679 0.439226 0.374597 -0.00000 0.3387 -3.1201 -2.3603 3.9269 -50.4214 -57.1212 -64.9155 -4.7561 -5.3477 7.8469 7.0647 0.3648 -7.4295 -4.7561 -5.3477 7.8469 49.3536 -43.1316 28.8007 6.3736 -41.9004 -84.5773 -10.8210 26.2486 -22.1737 -14.8439 -1647.8629 -785.0903 -463.2735 80.4203 -92.0852 -82.1030 42.6847 -11.9914 48.8597 -396.3951 -363.4008 -214.7085 -4.8932 -5.6425 -4.5589 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF92 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3261879 RMSD=8.974e-09 Dipole=1.2378781,-0.5603439,-0.7352546 Quadrupole=-2.4145389,6.4799281,-4.0653892,-6.3187302,-4.1305422,-1.5071768 PG=C01 [X(H18O9)] 0 0.4934245954 -1.9081996118 -1.3052470323 0 1.1011024496 -1.2779705844 -0.8386048325 0 1.0368914446 -2.360407347 -1.9628627828 0 -0.0794973036 0.983535308 -2.2849153602 0 0.0785832949 -4.3341309758 0.7141307138 0 1.2968252185 0.1636416455 0.717050058 0 1.3045807985 2.0976537854 -1.7582027576 0 1.887980998 2.6208277035 -2.3210069351 0 -0.1693753763 3.5600060756 0.0424030703 0 -0.8404052378 2.8467920478 0.1154990442 0 0.8594238753 2.7312502943 -1.1491691276 0 0.2873047669 3.5597220028 0.8929340169 0 -0.548341212 -3.6113981782 0.5873447751 0 -0.1449388758 -3.0390696436 -0.1046039628 0 -0.8384434739 0.3670972077 -2.3168930895 0 -0.452968963 -0.4922222485 -2.0512460495 0 1.9397412001 -0.0190050436 -0.006804074 0 1.8290939285 0.7313242154 -0.6242380401 0 -1.8475414805 1.3630592979 0.0235868982 0 -1.6040097583 0.956534775 -0.8432742813 0 -2.8110977948 1.3742968567 0.067521046 0 -0.7223037072 -2.0540325084 2.8494688616 0 -0.0566241003 -2.3681254109 3.473648853 0 -0.6354012236 -2.6422112555 2.0639579391 0 0.0127453009 0.4632471989 1.9198032296 0 -0.2561577361 -0.4190208854 2.2562993362 0 -0.710700045 0.7428668665 1.3248626612 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4934,-1.9082,-1.3052;1.1011,-1.278,-.8386;1.0369,-2.3604,-1.9629;-.0795,.9835,-2.2849;.0786,-4.3341,.7141;1.2968,.1636,.717;1.3046,2.0977,-1.7582;1.888,2.6208,-2.321;-.1694,3.56,.0424;-.8404,2.8468,.1155;.8594,2.7313,-1.1492;.2873,3.5597,.8929;-.5483,-3.6114,.5873;-.1449,-3.0391,-.1046;-.8384,.3671,-2.3169;-.453,-.4922,-2.0512;1.9397,-.019,-.0068;1.8291,.7313,-.6242;-1.8475,1.3631,.0236;-1.604,.9565,-.8433;-2.8111,1.3743,.0675;-.7223,-2.054,2.8495;-.0566,-2.3681,3.4736;-.6354,-2.6422,2.064;.0127,.4632,1.9198;-.2562,-.419,2.2563;-.7107,.7429,1.3249; 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 CONF92 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 591.4307829255 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) -0.0245233643 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.992077 0.000000 0.965560 1.561969 0.000000 3.106464 2.932582 3.540056 0.000000 3.183571 3.577240 3.461247 6.107114 0.000000 3.004607 2.129933 3.690572 3.402688 4.659837 0.000000 4.112178 3.504555 4.470778 1.853202 6.998811 3.141232 0.000000 4.846508 4.244682 5.066095 2.559883 7.801117 3.951837 0.964788 0.000000 5.670691 5.079006 6.366119 3.473138 7.926544 3.760344 2.748309 3.271159 0.000000 5.138829 4.657621 5.912593 3.132522 7.264197 3.482659 2.944984 3.664930 0.981987 0.000000 4.656481 4.028487 5.159319 2.286045 7.348552 3.204170 0.985155 1.563114 1.779075 2.121828 0.000000 5.896834 5.202284 6.615541 4.107312 7.898636 3.547313 3.193904 3.711213 0.965381 1.544152 2.276812 0.000000 2.751012 3.193569 3.252922 5.439035 0.965117 4.203854 6.444237 7.296219 7.202056 6.481987 6.725063 7.226109 0.000000 1.768592 2.278782 2.304437 4.575958 1.548377 3.607098 5.587613 6.409340 6.600758 5.930893 5.949492 6.687748 0.984422 0.000000 2.823876 2.941670 3.328889 0.978273 5.668297 3.715586 2.810607 3.537331 4.025990 3.473532 3.136168 4.665099 4.934286 4.120333 0.000000 1.859346 2.122036 2.391153 1.540111 4.763415 3.339970 3.143615 3.904343 4.569939 3.999238 3.595399 5.063048 4.086626 3.220362 0.978565 0.000000 2.710506 1.726326 3.181740 3.205028 4.754363 0.985224 2.819764 3.510973 4.154529 3.994617 3.167963 4.043187 4.410086 3.671001 3.633717 3.182568 0.000000 3.035601 2.147834 3.460969 2.542475 5.523980 1.550686 1.851444 2.540220 3.527000 3.485490 2.283751 3.560724 5.096996 4.287505 3.180173 2.956557 0.977989 0.000000 4.236397 4.051286 5.111765 2.932439 6.053494 3.436064 3.694628 4.586200 2.764628 1.795615 3.251917 3.184126 5.172134 4.721655 2.736433 3.113171 4.031691 3.786346 0.000000 3.580412 3.508656 4.385196 2.098379 5.766088 3.387940 3.255633 4.140962 3.101719 2.252867 3.051507 3.656238 4.901746 4.317334 1.762124 2.209748 3.769553 3.447448 0.987936 0.000000 4.855836 4.812577 5.733890 3.626057 6.430747 4.331582 4.560189 5.416664 3.428798 2.460523 4.098096 3.880398 5.499767 5.159054 3.254420 3.678837 4.951493 4.735327 0.964623 1.568800 0.000000 4.331389 4.186761 5.132949 6.000160 3.224893 3.679969 6.524983 7.443233 6.301014 5.613076 6.433498 6.030056 2.751882 3.167048 5.706720 5.150612 4.402967 5.131713 4.574744 4.845335 4.884233 0.000000 4.832384 4.596118 5.545403 6.662973 3.390929 3.980013 7.012014 7.889815 6.850467 6.251947 6.943574 6.474392 3.180922 3.641684 6.451594 5.848125 4.649451 5.473134 5.388140 5.664238 5.761472 0.965083 0.000000 3.628300 3.647118 4.369355 5.689268 2.279123 3.663396 6.390521 7.300339 6.539982 5.828179 6.436830 6.378610 1.768414 2.258475 5.318742 4.646573 4.219079 4.967985 4.655598 4.726645 4.985153 0.985157 1.548333 0.000000 4.031843 3.438775 4.908869 4.237790 4.947001 1.784724 4.227038 5.114307 3.625978 3.108805 3.908874 3.273836 4.323540 4.048372 4.322426 4.110845 2.767254 3.137377 2.804633 3.239109 3.497864 2.782314 3.230467 3.175649 0.000000 3.932447 3.486887 4.821025 4.756154 4.221187 2.262861 4.988565 5.898283 4.554286 3.948405 4.771367 4.240815 3.614146 3.528582 4.676658 4.312660 3.178619 3.737521 3.270064 3.649139 3.812408 1.800668 2.306678 2.263492 0.981802 0.000000 3.923716 3.470879 4.847012 3.672443 5.174154 2.176028 3.924551 4.855126 3.142293 2.430203 3.541157 3.019478 4.419267 4.082463 3.663319 3.604162 3.062454 3.201512 1.835856 2.354671 2.528099 3.185468 3.837104 3.465644 0.977504 1.556973 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2309,-2.0418,-.0098;.7823,-1.5699,-.7584;1.3501,-2.953,-.3063;-1.7593,-1.5957,.7044;4.2719,-1.1064,-.122;.0397,.2902,-1.4831;-2.6918,-1.1134,-.8227;-3.4361,-1.5729,-1.2296;-3.2256,1.4648,-.0344;-2.4879,1.4495,.6136;-3.0044,-.203,-.6131;-2.9346,2.0699,-.7281;3.6087,-.7482,.4808;2.7839,-1.2475,.2822;-1.144,-1.6386,1.4638;-.2825,-1.8574,1.0545;-.1223,-.6029,-1.866;-1.041,-.815,-1.6061;-1.0784,1.0896,1.6661;-1.0577,.1031,1.7168;-.9947,1.4188,2.569;3.0611,1.8826,-.1127;3.5368,2.1058,-.9221;3.2927,.9427,.0703;.3298,1.837,-.6413;1.2921,1.8656,-.4485;-.0983,1.643,.2158; 0.9569899 0.5162975 0.4378808 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= 2.28D-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 -688.326187909945 -688.326187910 1 6.859581573636e+02 -2.810585499833e+03 8.448843442400e+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 7.7006 161.01 0.0201 0.000 45 46 0.69417 -688.043197535 2 Singlet-A 7.8623 157.69 0.0368 0.000 44 46 0.68422 3 Singlet-A 7.9417 156.12 0.0732 0.000 42 47 0.12272 43 46 0.67083 4 Singlet-A 7.9649 155.66 0.0024 0.000 42 46 0.65443 42 47 0.12295 43 47 0.12720 5 Singlet-A 8.0505 154.01 0.0601 0.000 38 46 -0.10206 39 46 0.27610 40 46 -0.38255 40 47 0.14530 41 46 0.45081 6 Singlet-A 8.0789 153.47 0.0673 0.000 39 46 -0.23246 40 46 0.38846 41 46 0.45831 41 47 0.20876 7 Singlet-A 8.0953 153.15 0.1036 0.000 39 46 0.55428 40 46 0.33996 40 47 -0.16972 8 Singlet-A 8.1215 152.66 0.0799 0.000 37 46 -0.11418 38 46 0.64810 38 47 -0.13127 9 Singlet-A 8.2160 150.91 0.1848 0.000 37 46 0.65321 37 47 -0.11603 38 46 0.10734 39 47 -0.12881 10 Singlet-A 8.5700 144.67 0.0008 0.000 45 47 0.68931 11 Singlet-A 8.7318 141.99 0.0080 0.000 42 46 -0.14059 42 47 0.20643 43 46 -0.10188 43 47 0.22905 44 47 0.56182 12 Singlet-A 8.7707 141.36 0.0020 0.000 42 46 -0.14174 42 47 0.46680 43 47 0.25859 44 47 -0.37587 13 Singlet-A 8.8579 139.97 0.0032 0.000 41 46 0.12225 41 47 -0.25740 42 47 -0.28692 43 47 0.51821 45 48 0.13543 14 Singlet-A 8.8730 139.73 0.0390 0.000 40 47 0.15151 41 46 -0.20668 41 47 0.47306 42 47 -0.24505 43 47 0.24497 45 48 -0.13804 15 Singlet-A 8.9241 138.93 0.0046 0.000 39 47 -0.17974 40 47 0.24812 44 46 0.10114 45 48 0.56308 16 Singlet-A 8.9506 138.52 0.0240 0.000 40 46 0.21279 40 47 0.51740 40 49 0.10272 40 50 0.10075 41 47 -0.22509 45 48 -0.24657 17 Singlet-A 8.9828 138.02 0.0251 0.000 37 46 0.15266 38 47 0.11916 39 47 0.55702 40 46 0.10348 42 48 0.12065 45 48 0.21226 18 Singlet-A 9.0229 137.41 0.0177 0.000 37 47 0.37020 37 49 0.12560 38 46 0.14541 38 47 0.42666 39 46 0.13800 39 47 -0.13010 39 48 0.12399 40 48 -0.10664 41 48 0.10235 19 Singlet-A 9.0944 136.33 0.0120 0.000 38 47 0.11370 44 48 0.64351 20 Singlet-A 9.1030 136.20 0.0077 0.000 36 46 0.15710 37 46 0.10535 37 47 0.40748 38 47 -0.40627 38 48 0.14882 38 49 0.11218 43 48 -0.10988 44 48 0.12826 PT2741.100S Sat Oct 1 18:06:28 2022 -19.12928 -19.12900 -19.12896 -19.12544 -19.12339 -19.12133 -19.11575 -19.11238 -19.11043 -1.02860 -1.02254 -1.01683 -1.01427 -1.00881 -1.00617 -1.00037 -0.99389 -0.98885 -0.54720 -0.53898 -0.53659 -0.53245 -0.52915 -0.52845 -0.52379 -0.52205 -0.52055 -0.43641 -0.42829 -0.42067 -0.40653 -0.40282 -0.39398 -0.38730 -0.38519 -0.36923 -0.32985 -0.32793 -0.32580 -0.32508 -0.32386 -0.31989 -0.31919 -0.31674 -0.31068 0.00440 0.03150 0.04606 0.05648 0.07077 0.07461 0.09254 0.10226 0.10585 0.11548 0.12001 0.12791 0.13627 0.14386 0.14814 0.15717 0.16046 0.16355 0.16735 0.17208 0.18549 0.19488 0.19622 0.20650 0.21137 0.21479 0.21952 0.22419 0.22957 0.23613 0.24503 0.24936 0.25569 0.25931 0.26234 0.26937 0.27316 0.28022 0.28474 0.28540 0.29242 0.29514 0.29937 0.30722 0.31771 0.33684 0.36549 0.38494 0.41389 0.42203 0.44465 0.45591 0.46380 0.49729 0.51222 0.51795 0.52526 0.53472 0.54906 0.55528 0.56761 0.57592 0.57764 0.59893 0.60398 0.61418 0.62528 0.63537 0.65424 0.66143 0.68192 0.69244 0.90934 0.93543 0.94218 0.95911 0.96777 0.98051 0.98799 1.00569 1.01348 1.02228 1.03344 1.04123 1.04471 1.05168 1.05830 1.06676 1.07344 1.08455 1.08582 1.09130 1.09732 1.10338 1.10613 1.12666 1.12938 1.14430 1.15210 1.23074 1.24068 1.26293 1.26895 1.27297 1.27975 1.29093 1.30038 1.31447 1.31994 1.33130 1.34121 1.36204 1.36997 1.37594 1.39243 1.39595 1.41759 1.43390 1.43858 1.44444 1.47067 1.48886 1.49667 1.51160 1.54856 1.57107 1.58150 1.59172 1.61217 1.62086 1.62508 1.64625 1.65811 1.67175 1.69755 1.70848 1.72812 1.74630 1.75452 1.76938 1.78393 1.80704 1.82596 1.85796 2.02172 2.02627 2.03187 2.03951 2.05506 2.06614 2.18589 2.20968 2.25412 2.28616 2.32829 2.34797 2.35357 2.36851 2.39139 2.43875 2.45558 2.48068 2.52902 2.55295 2.57493 2.58771 2.60559 2.61102 2.69054 2.69694 2.70701 2.71844 2.73335 2.74576 2.75827 2.77617 2.79607 2.82897 2.85197 2.86868 3.06375 3.06715 3.07805 3.08760 3.09523 3.09919 3.10661 3.11612 3.12541 3.13206 3.13695 3.14571 3.15623 3.16761 3.17299 3.17833 3.19093 3.20651 3.29465 3.30663 3.31198 3.31682 3.32298 3.33077 3.34286 3.36172 3.37301 3.68420 3.69511 3.70281 3.70536 3.72314 3.73196 3.73721 3.75531 3.77098 3.89661 3.90023 3.90796 3.92257 3.92809 3.93274 3.93922 3.95544 3.96106 4.98861 5.00472 5.00856 5.01354 5.01526 5.03341 5.04506 5.06576 5.10669 5.36380 5.38002 5.38994 5.40439 5.43224 5.44652 5.46048 5.48629 5.49366 5.63945 5.65296 5.65792 5.66921 5.67550 5.68526 5.70928 5.74936 5.75768 49.87736 49.87956 49.89211 49.90959 49.92132 49.92709 49.93590 49.94318 49.97991 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 -0.771957 0.431519 0.334673 0.359493 0.317187 0.408219 -0.769910 0.357702 -0.694552 0.388379 0.414383 0.309216 -0.750245 0.428062 -0.722687 0.378150 -0.777994 0.377817 -0.743361 0.383261 0.353136 -0.756400 0.314511 0.437254 -0.819679 0.439226 0.374597 0.00000 0.3387 -3.1201 -2.3603 3.9269 -50.4214 -57.1212 -64.9155 -4.7561 -5.3477 7.8469 7.0647 0.3648 -7.4295 -4.7561 -5.3477 7.8469 49.3536 -43.1316 28.8007 6.3736 -41.9004 -84.5773 -10.8210 26.2486 -22.1737 -14.8439 -1647.8629 -785.0903 -463.2735 80.4203 -92.0852 -82.1030 42.6847 -11.9914 48.8597 -396.3951 -363.4008 -214.7085 -4.8932 -5.6425 -4.5589 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF92 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3261879 RMSD=8.974e-09 PG=C01 [X(H18O9)] 0 0.4934245954 -1.9081996118 -1.3052470323 0 1.1011024496 -1.2779705844 -0.8386048325 0 1.0368914446 -2.360407347 -1.9628627828 0 -0.0794973036 0.983535308 -2.2849153602 0 0.0785832949 -4.3341309758 0.7141307138 0 1.2968252185 0.1636416455 0.717050058 0 1.3045807985 2.0976537854 -1.7582027576 0 1.887980998 2.6208277035 -2.3210069351 0 -0.1693753763 3.5600060756 0.0424030703 0 -0.8404052378 2.8467920478 0.1154990442 0 0.8594238753 2.7312502943 -1.1491691276 0 0.2873047669 3.5597220028 0.8929340169 0 -0.548341212 -3.6113981782 0.5873447751 0 -0.1449388758 -3.0390696436 -0.1046039628 0 -0.8384434739 0.3670972077 -2.3168930895 0 -0.452968963 -0.4922222485 -2.0512460495 0 1.9397412001 -0.0190050436 -0.006804074 0 1.8290939285 0.7313242154 -0.6242380401 0 -1.8475414805 1.3630592979 0.0235868982 0 -1.6040097583 0.956534775 -0.8432742813 0 -2.8110977948 1.3742968567 0.067521046 0 -0.7223037072 -2.0540325084 2.8494688616 0 -0.0566241003 -2.3681254109 3.473648853 0 -0.6354012236 -2.6422112555 2.0639579391 0 0.0127453009 0.4632471989 1.9198032296 0 -0.2561577361 -0.4190208854 2.2562993362 0 -0.710700045 0.7428668665 1.3248626612 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4934,-1.9082,-1.3052;1.1011,-1.278,-.8386;1.0369,-2.3604,-1.9629;-.0795,.9835,-2.2849;.0786,-4.3341,.7141;1.2968,.1636,.717;1.3046,2.0977,-1.7582;1.888,2.6208,-2.321;-.1694,3.56,.0424;-.8404,2.8468,.1155;.8594,2.7313,-1.1492;.2873,3.5597,.8929;-.5483,-3.6114,.5873;-.1449,-3.0391,-.1046;-.8384,.3671,-2.3169;-.453,-.4922,-2.0512;1.9397,-.019,-.0068;1.8291,.7313,-.6242;-1.8475,1.3631,.0236;-1.604,.9565,-.8433;-2.8111,1.3743,.0675;-.7223,-2.054,2.8495;-.0566,-2.3681,3.4736;-.6354,-2.6422,2.064;.0127,.4632,1.9198;-.2562,-.419,2.2563;-.7107,.7429,1.3249; 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 CONF92 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 513 A 513 720 567 45 45 591.4307829255 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) -0.0245233643 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.992077 0.000000 0.965560 1.561969 0.000000 3.106464 2.932582 3.540056 0.000000 3.183571 3.577240 3.461247 6.107114 0.000000 3.004607 2.129933 3.690572 3.402688 4.659837 0.000000 4.112178 3.504555 4.470778 1.853202 6.998811 3.141232 0.000000 4.846508 4.244682 5.066095 2.559883 7.801117 3.951837 0.964788 0.000000 5.670691 5.079006 6.366119 3.473138 7.926544 3.760344 2.748309 3.271159 0.000000 5.138829 4.657621 5.912593 3.132522 7.264197 3.482659 2.944984 3.664930 0.981987 0.000000 4.656481 4.028487 5.159319 2.286045 7.348552 3.204170 0.985155 1.563114 1.779075 2.121828 0.000000 5.896834 5.202284 6.615541 4.107312 7.898636 3.547313 3.193904 3.711213 0.965381 1.544152 2.276812 0.000000 2.751012 3.193569 3.252922 5.439035 0.965117 4.203854 6.444237 7.296219 7.202056 6.481987 6.725063 7.226109 0.000000 1.768592 2.278782 2.304437 4.575958 1.548377 3.607098 5.587613 6.409340 6.600758 5.930893 5.949492 6.687748 0.984422 0.000000 2.823876 2.941670 3.328889 0.978273 5.668297 3.715586 2.810607 3.537331 4.025990 3.473532 3.136168 4.665099 4.934286 4.120333 0.000000 1.859346 2.122036 2.391153 1.540111 4.763415 3.339970 3.143615 3.904343 4.569939 3.999238 3.595399 5.063048 4.086626 3.220362 0.978565 0.000000 2.710506 1.726326 3.181740 3.205028 4.754363 0.985224 2.819764 3.510973 4.154529 3.994617 3.167963 4.043187 4.410086 3.671001 3.633717 3.182568 0.000000 3.035601 2.147834 3.460969 2.542475 5.523980 1.550686 1.851444 2.540220 3.527000 3.485490 2.283751 3.560724 5.096996 4.287505 3.180173 2.956557 0.977989 0.000000 4.236397 4.051286 5.111765 2.932439 6.053494 3.436064 3.694628 4.586200 2.764628 1.795615 3.251917 3.184126 5.172134 4.721655 2.736433 3.113171 4.031691 3.786346 0.000000 3.580412 3.508656 4.385196 2.098379 5.766088 3.387940 3.255633 4.140962 3.101719 2.252867 3.051507 3.656238 4.901746 4.317334 1.762124 2.209748 3.769553 3.447448 0.987936 0.000000 4.855836 4.812577 5.733890 3.626057 6.430747 4.331582 4.560189 5.416664 3.428798 2.460523 4.098096 3.880398 5.499767 5.159054 3.254420 3.678837 4.951493 4.735327 0.964623 1.568800 0.000000 4.331389 4.186761 5.132949 6.000160 3.224893 3.679969 6.524983 7.443233 6.301014 5.613076 6.433498 6.030056 2.751882 3.167048 5.706720 5.150612 4.402967 5.131713 4.574744 4.845335 4.884233 0.000000 4.832384 4.596118 5.545403 6.662973 3.390929 3.980013 7.012014 7.889815 6.850467 6.251947 6.943574 6.474392 3.180922 3.641684 6.451594 5.848125 4.649451 5.473134 5.388140 5.664238 5.761472 0.965083 0.000000 3.628300 3.647118 4.369355 5.689268 2.279123 3.663396 6.390521 7.300339 6.539982 5.828179 6.436830 6.378610 1.768414 2.258475 5.318742 4.646573 4.219079 4.967985 4.655598 4.726645 4.985153 0.985157 1.548333 0.000000 4.031843 3.438775 4.908869 4.237790 4.947001 1.784724 4.227038 5.114307 3.625978 3.108805 3.908874 3.273836 4.323540 4.048372 4.322426 4.110845 2.767254 3.137377 2.804633 3.239109 3.497864 2.782314 3.230467 3.175649 0.000000 3.932447 3.486887 4.821025 4.756154 4.221187 2.262861 4.988565 5.898283 4.554286 3.948405 4.771367 4.240815 3.614146 3.528582 4.676658 4.312660 3.178619 3.737521 3.270064 3.649139 3.812408 1.800668 2.306678 2.263492 0.981802 0.000000 3.923716 3.470879 4.847012 3.672443 5.174154 2.176028 3.924551 4.855126 3.142293 2.430203 3.541157 3.019478 4.419267 4.082463 3.663319 3.604162 3.062454 3.201512 1.835856 2.354671 2.528099 3.185468 3.837104 3.465644 0.977504 1.556973 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2309,-2.0418,-.0098;.7823,-1.5699,-.7584;1.3501,-2.953,-.3063;-1.7593,-1.5957,.7044;4.2719,-1.1064,-.122;.0397,.2902,-1.4831;-2.6918,-1.1134,-.8227;-3.4361,-1.5729,-1.2296;-3.2256,1.4648,-.0344;-2.4879,1.4495,.6136;-3.0044,-.203,-.6131;-2.9346,2.0699,-.7281;3.6087,-.7482,.4808;2.7839,-1.2475,.2822;-1.144,-1.6386,1.4638;-.2825,-1.8574,1.0545;-.1223,-.6029,-1.866;-1.041,-.815,-1.6061;-1.0784,1.0896,1.6661;-1.0577,.1031,1.7168;-.9947,1.4188,2.569;3.0611,1.8826,-.1127;3.5368,2.1058,-.9221;3.2927,.9427,.0703;.3298,1.837,-.6413;1.2921,1.8656,-.4485;-.0983,1.643,.2158; 0.9569899 0.5162975 0.4378808 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 513 RedAO= T EigKep= 1.33D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.333252263785 -688.350284178971 -0.017031915187 -688.350357857438 -0.000073678467 -688.350371708489 -0.000013851050 -688.350379275963 -0.000007567475 -688.350379331617 -0.000000055654 -688.350379344162 -0.000000012544 -688.350379344521 -0.000000000359 -688.350379345 8 6.858981855874e+02 -2.810758267416e+03 8.450928921648e+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. PT841S Sat Oct 1 18:08:14 2022 -19.12900 -19.12871 -19.12856 -19.12528 -19.12325 -19.12113 -19.11571 -19.11221 -19.11025 -1.02765 -1.02157 -1.01595 -1.01326 -1.00775 -1.00514 -0.99931 -0.99285 -0.98778 -0.54615 -0.53789 -0.53550 -0.53137 -0.52806 -0.52737 -0.52277 -0.52099 -0.51951 -0.43647 -0.42835 -0.42074 -0.40681 -0.40285 -0.39421 -0.38740 -0.38551 -0.36947 -0.33010 -0.32820 -0.32591 -0.32532 -0.32410 -0.32018 -0.31948 -0.31692 -0.31092 0.00339 0.03015 0.04441 0.05446 0.06927 0.07317 0.09116 0.10086 0.10453 0.11438 0.11926 0.12645 0.13513 0.14226 0.14730 0.15521 0.15886 0.16165 0.16554 0.17008 0.18394 0.19124 0.19346 0.20262 0.20780 0.21144 0.21618 0.22100 0.22625 0.23319 0.23830 0.24560 0.25337 0.25543 0.25872 0.26619 0.27076 0.27714 0.28078 0.28141 0.28901 0.29298 0.29448 0.30270 0.31075 0.32600 0.35383 0.36470 0.38000 0.40511 0.42068 0.44451 0.45065 0.47730 0.48818 0.49098 0.50005 0.50553 0.51163 0.52263 0.52324 0.53167 0.54625 0.55208 0.56114 0.56266 0.57070 0.58498 0.58938 0.60776 0.61303 0.61838 0.62489 0.63021 0.64069 0.65455 0.66161 0.68610 0.69032 0.69438 0.70154 0.71784 0.73282 0.73565 0.74528 0.76073 0.76822 0.78522 0.79507 0.80226 0.81633 0.82617 0.83307 0.83827 0.84246 0.86006 0.86581 0.87008 0.87870 0.88529 0.89806 0.91099 0.91691 0.92025 0.92240 0.93210 0.94366 0.94769 0.95673 0.96226 0.97060 0.97213 0.97532 0.99600 1.00340 1.01042 1.01718 1.01868 1.02806 1.03462 1.04780 1.05455 1.05873 1.06087 1.06755 1.08054 1.08398 1.09336 1.09865 1.10076 1.11388 1.12503 1.13207 1.13795 1.14427 1.14828 1.15907 1.16966 1.17995 1.19898 1.20496 1.21939 1.22219 1.23961 1.25327 1.25945 1.26954 1.28069 1.28075 1.30014 1.31976 1.33035 1.34468 1.35180 1.35821 1.36902 1.37261 1.40086 1.40619 1.42006 1.43267 1.44759 1.46561 1.48094 1.48452 1.49074 1.51864 1.52851 1.53541 1.54315 1.55661 1.56231 1.58393 1.58856 1.60687 1.61007 1.62194 1.62825 1.64330 1.66284 1.70501 1.72490 1.73286 1.75299 1.78815 1.79463 1.82781 1.84527 1.87770 1.90350 1.95733 1.96432 1.97505 2.03940 2.06883 2.10067 2.13357 2.17268 2.21788 2.22222 2.22467 2.25188 2.27120 2.28825 2.32075 2.35518 2.36644 2.68521 2.70570 2.71385 2.71945 2.74062 2.75339 2.76079 2.77904 2.80605 2.81021 2.81595 2.84954 2.86565 2.89404 2.90097 2.94716 2.98342 3.03331 3.09667 3.11211 3.13565 3.15158 3.15316 3.16389 3.16805 3.19610 3.20774 3.22024 3.23811 3.24382 3.27424 3.28388 3.30210 3.31629 3.33195 3.34513 3.34956 3.36088 3.37014 3.38211 3.39848 3.40039 3.40853 3.41700 3.42341 3.44309 3.45375 3.46986 3.47333 3.48189 3.48419 3.49300 3.50473 3.51599 3.53010 3.53745 3.55627 3.55866 3.57150 3.59516 3.61120 3.62155 3.66215 3.79946 3.81750 3.82163 3.82427 3.84669 3.85672 3.92369 3.93881 4.00192 4.00943 4.01866 4.02767 4.03861 4.06075 4.06880 4.11341 4.13725 4.15738 4.16206 4.16497 4.18491 4.19905 4.20282 4.20476 4.22770 4.25605 4.28747 4.31442 4.32910 4.34396 4.35611 4.36335 4.38629 4.40175 4.40933 4.42398 4.63443 4.64071 4.64405 4.65437 4.65614 4.66478 4.73353 4.74565 4.77819 4.83163 4.83961 4.84780 4.86299 4.87603 4.89384 4.90334 4.90928 4.93502 5.03274 5.03800 5.04330 5.04919 5.04988 5.06090 5.11502 5.13899 5.14639 5.15175 5.17454 5.17986 5.19197 5.20611 5.21095 5.24861 5.26495 5.27634 5.28488 5.28797 5.29647 5.30421 5.30982 5.33032 5.33845 5.34812 5.35852 5.36080 5.37081 5.38372 5.38998 5.39786 5.41365 5.41877 5.42125 5.42674 5.43594 5.43745 5.45643 5.46251 5.47346 5.48397 5.52479 5.54797 5.56561 5.57559 5.57969 5.58405 5.59159 5.59753 5.60131 5.60870 5.61393 5.61595 5.65161 5.66320 5.67462 5.70254 5.71743 5.72652 5.74035 5.76092 5.76961 5.78425 5.79503 5.82097 5.84977 5.88389 5.90458 5.93184 5.96733 5.97865 6.91918 6.93695 6.94509 6.95873 6.97460 6.98525 6.98836 6.99237 7.00307 7.02172 7.03309 7.04583 7.06580 7.07234 7.09057 7.10855 7.11506 7.17020 14.36370 14.36698 14.37464 14.38394 14.38625 14.38793 14.39080 14.39344 14.39466 14.39845 14.40177 14.40585 14.40977 14.41676 14.41953 14.43481 14.44269 14.44405 14.44433 14.45708 14.46325 14.47880 14.48881 14.49325 14.49786 14.50824 14.51497 14.66394 14.66870 14.67047 14.68450 14.68809 14.69599 14.70186 14.70887 14.71603 15.04963 15.06190 15.06569 15.06693 15.06839 15.07373 15.07900 15.08097 15.08721 50.00650 50.01349 50.02130 50.02523 50.04044 50.04688 50.05539 50.08840 50.09311 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 -0.819564 0.520939 0.293009 0.386364 0.296583 0.461617 -0.741062 0.318633 -0.749481 0.445406 0.456599 0.290193 -0.800775 0.500013 -0.806207 0.414648 -0.868401 0.396196 -0.741801 0.442535 0.312809 -0.795051 0.293023 0.496692 -0.906666 0.483447 0.420303 -0.00000 0.2634 -3.0249 -2.1855 3.7411 -49.9521 -56.6038 -64.0034 -4.5551 -5.0364 7.6004 6.9010 0.2493 -7.1503 -4.5551 -5.0364 7.6004 45.9774 -41.8287 28.3990 6.3128 -40.4252 -81.4720 -10.3844 25.3581 -21.6588 -14.4799 -1634.6077 -781.6228 -456.7932 76.9953 -86.7878 -78.0815 40.9283 -12.7683 47.7313 -393.9590 -360.6711 -211.4610 -4.2867 -5.1271 -3.7680 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF92 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3503793 RMSD=8.365e-09 Dipole=1.1636879,-0.5215723,-0.7349907 Quadrupole=-2.2963979,6.2824743,-3.9860764,-6.0037007,-4.0156688,-1.4979416 PG=C01 [X(H18O9)] 0 0.4934245954 -1.9081996118 -1.3052470323 0 1.1011024496 -1.2779705844 -0.8386048325 0 1.0368914446 -2.360407347 -1.9628627828 0 -0.0794973036 0.983535308 -2.2849153602 0 0.0785832949 -4.3341309758 0.7141307138 0 1.2968252185 0.1636416455 0.717050058 0 1.3045807985 2.0976537854 -1.7582027576 0 1.887980998 2.6208277035 -2.3210069351 0 -0.1693753763 3.5600060756 0.0424030703 0 -0.8404052378 2.8467920478 0.1154990442 0 0.8594238753 2.7312502943 -1.1491691276 0 0.2873047669 3.5597220028 0.8929340169 0 -0.548341212 -3.6113981782 0.5873447751 0 -0.1449388758 -3.0390696436 -0.1046039628 0 -0.8384434739 0.3670972077 -2.3168930895 0 -0.452968963 -0.4922222485 -2.0512460495 0 1.9397412001 -0.0190050436 -0.006804074 0 1.8290939285 0.7313242154 -0.6242380401 0 -1.8475414805 1.3630592979 0.0235868982 0 -1.6040097583 0.956534775 -0.8432742813 0 -2.8110977948 1.3742968567 0.067521046 0 -0.7223037072 -2.0540325084 2.8494688616 0 -0.0566241003 -2.3681254109 3.473648853 0 -0.6354012236 -2.6422112555 2.0639579391 0 0.0127453009 0.4632471989 1.9198032296 0 -0.2561577361 -0.4190208854 2.2562993362 0 -0.710700045 0.7428668665 1.3248626612