Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF19 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:-.6799,.2716,-2.7865;-1.0353,.2526,-3.6802;.2916,.138,-2.8742;-1.9773,.9879,.3385;-1.529,-1.0751,-.1008;.636,-1.239,-.2982;1.0929,1.6241,.8415;.6333,1.3396,1.6685;-1.188,2.1137,-.7236;-.3379,2.097,-.2474;1.8201,2.1888,1.1213;-1.0377,1.5502,-1.5054;-1.034,-1.624,-.7373;-1.0209,-1.0777,-1.5443;-2.2705,.2649,.9435;-3.2293,.3322,.9897;1.5553,-.9649,-.0726;1.4623,-.0358,.2237;1.9963,-.2201,-2.7526;1.9742,-.5162,-1.8208;2.1042,-1.0325,-3.2574;.9855,-1.8676,2.5633;.2311,-2.4394,2.3885;1.3084,-1.6316,1.6733;-.2981,.5899,2.9202;-1.0947,.4711,2.3711;.1416,-.284,2.8906; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211499/Gau-13534.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211499/" 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 CONF19 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 3 4 4 5 5 6 6 7 7 7 7 8 9 9 13 15 15 17 17 17 19 19 22 22 22 25 25 2 3 12 14 19 9 15 13 15 13 17 8 10 11 18 25 10 12 14 16 26 18 20 24 20 21 23 24 27 26 27 0.962 0.9845 1.8451 1.8654 1.7462 1.7373 0.9873 0.9754 1.8537 1.7691 0.9855 0.988 1.8592 0.9623 1.8092 1.731 0.9745 0.9753 0.9747 0.9622 1.8609 0.9796 1.8528 1.8852 0.978 0.9625 0.9626 0.9757 1.8241 0.9748 0.9787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 12 8 8 8 10 10 11 4 4 10 7 5 5 6 1 4 4 4 5 5 16 6 6 6 18 18 3 3 20 23 23 24 8 8 26 15 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 10 13 13 13 14 15 15 15 15 15 15 17 17 17 17 17 19 19 19 22 22 22 25 25 25 26 3 12 14 12 14 14 10 11 18 11 18 18 10 12 12 9 6 14 14 13 5 16 26 16 26 26 18 20 24 20 24 20 21 21 24 27 27 26 27 27 25 106.2122 125.9493 122.4676 110.3167 98.1401 90.196 101.8586 106.0894 96.6977 127.0536 100.9829 118.9093 94.9613 100.7025 104.318 164.1272 101.2205 103.3965 94.0665 163.5854 93.7514 105.908 101.6102 118.4412 105.0405 125.8004 104.153 93.5727 89.5061 94.4267 92.4556 96.0991 104.2439 104.2872 103.7315 100.6995 96.1295 94.8873 97.0723 103.9615 164.1513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 9 13 13 7 1 20 7 17 17 22 1 9 13 13 7 1 20 7 17 17 22 3 4 5 6 8 12 17 18 20 24 27 3 4 5 6 8 12 17 18 20 24 27 19 15 15 17 25 9 24 17 19 22 25 19 15 15 17 25 9 24 17 19 22 25 6 6 7 3 4 5 6 1 1 8 1 6 6 7 3 4 5 6 1 1 8 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.0593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.1616 170.2701 177.2727 172.2941 171.6278 183.0787 178.3358 167.8577 170.9391 171.5326 180.4986 177.1441 172.3089 177.4483 171.5324 175.8505 172.112 186.713 178.8508 170.1285 182.045 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2 2 3 3 14 14 2 2 12 12 14 14 2 3 12 8 8 8 10 10 10 11 11 11 10 10 11 11 18 18 10 10 10 12 12 12 6 6 6 14 14 14 5 5 5 14 14 14 8 11 18 4 12 5 6 4 5 16 6 6 18 18 6 6 18 18 23 23 24 24 8 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 7 7 7 9 9 13 13 15 15 15 17 17 17 17 17 17 17 17 22 22 22 22 25 25 9 9 9 9 9 9 19 19 19 19 19 19 14 14 14 17 17 17 17 17 17 17 17 17 25 25 25 25 25 25 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 10 10 10 10 10 14 14 26 26 26 19 19 19 19 22 22 22 22 25 25 25 25 26 26 4 10 4 10 4 10 20 21 20 21 20 21 13 13 13 6 20 24 6 20 24 6 20 24 26 27 26 27 26 27 5 16 26 5 16 26 4 16 26 4 16 26 18 20 24 18 20 24 9 9 9 7 7 1 1 25 25 25 3 21 3 21 23 27 23 27 8 26 8 26 15 15 114.4786 -149.2529 -113.8729 -17.6044 -16.2031 80.0655 -157.0901 -51.5867 60.3852 165.8885 -30.5773 74.9261 178.6479 63.4784 -47.0844 69.8585 164.8029 -19.671 -33.0933 61.8511 -122.6227 -178.0834 -83.139 92.3872 19.1955 123.395 155.7957 -100.0048 -82.0678 22.1317 -85.085 154.2954 20.0048 19.7819 -100.8378 124.8717 73.1925 -178.3565 -28.7452 -21.8088 86.6423 -123.7464 -31.5944 -126.6583 61.1125 72.6526 -22.4113 165.3596 -44.9222 -165.8107 54.4094 19.7568 -82.6317 68.2192 -34.341 -47.5841 49.5603 -167.1343 29.5422 -74.7911 -74.636 -178.9693 19.3514 -81.3498 123.527 22.8257 -123.3658 -27.901 -18.7415 76.7233 23.9326 -74.6127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 612.9641230728 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= 1.59D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 23 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00063 0.00195 0.00341 0.00424 0.00514 0.00634 0.00828 0.00923 0.01150 0.01248 0.01407 0.01526 0.01662 0.02196 0.02282 0.02546 0.02804 0.02907 0.03134 0.03526 0.03746 0.03944 0.04180 0.04233 0.04363 0.04580 0.04870 0.05047 0.05086 0.05169 0.05267 0.05609 0.05665 0.05726 0.05911 0.05978 0.06079 0.06179 0.06277 0.06373 0.06518 0.06630 0.06767 0.06885 0.07237 0.07658 0.07803 0.07821 0.07941 0.08455 0.08874 0.09623 0.10475 0.11485 0.13676 0.14679 0.41276 0.41724 0.44159 0.46303 0.47087 0.48224 0.48493 0.49045 0.49903 0.50087 0.51150 0.51589 0.53952 0.54941 0.54964 0.54994 0.55059 0.68868 -1.28326584e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 1.82323 1.86095 3.47136 3.50801 3.37941 3.34052 1.86721 1.84800 3.50744 3.39068 1.86303 1.86551 3.45491 1.82336 3.44912 3.35823 1.84913 1.84931 1.84733 1.82358 3.48265 1.85361 3.43449 3.47311 1.85798 1.82399 1.82389 1.85488 3.48198 1.84947 1.85212 1.85913 2.13953 2.23542 1.93914 1.75848 1.48584 1.81635 1.86394 1.68076 2.23075 1.63483 2.14592 1.67312 1.80609 1.83068 2.91300 1.74538 1.81858 1.63926 2.85995 1.59986 1.85582 1.78887 2.10999 1.83744 2.15794 1.82922 1.66066 1.66204 1.69937 1.63815 1.66888 1.93414 1.83559 1.83356 1.93422 1.66234 1.66777 1.69406 1.83209 2.93347 2.92406 2.91870 2.91835 3.08308 2.94459 3.03428 3.32270 3.15151 2.93244 2.94203 3.01479 3.19825 3.08161 3.03181 3.13701 2.94953 3.10476 2.88974 3.26890 3.07608 3.08941 3.27026 2.03923 -2.52511 -1.99094 -0.27211 -0.26521 1.45363 -2.87330 -1.00623 0.99559 2.86266 -0.50712 1.35994 2.95694 0.84337 -1.08677 1.24375 2.94929 -0.42284 -0.57770 1.12783 -2.24430 -3.05550 -1.34997 1.56109 0.28091 2.11592 2.72706 -1.72113 -1.35019 0.48481 -1.56618 2.58234 0.26451 0.27865 -1.85601 2.10935 1.29877 -3.09796 -0.48555 -0.35029 1.53617 -2.13460 -0.60039 -2.31823 1.07333 1.23173 -0.48611 2.90545 -0.59365 -2.77285 1.10694 0.22446 -1.61951 1.50471 -0.26432 -0.51408 1.14822 -2.60086 0.49547 -1.44978 -1.33841 2.99953 0.68764 -1.25317 2.51790 0.57709 -2.47431 -0.80141 -0.59943 1.07347 0.17927 -1.54603 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 -0.00002 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 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 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 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 0.00001 -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 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00031 0.00073 -0.00027 0.00006 0.00001 0.00001 -0.00004 -0.00003 0.00003 -0.00003 -0.00032 -0.00000 0.00024 0.00039 0.00001 0.00003 -0.00005 0.00000 -0.00046 -0.00002 -0.00042 -0.00021 0.00004 -0.00000 -0.00000 0.00000 0.00015 0.00002 -0.00001 0.00007 -0.00045 0.00063 -0.00058 0.00024 0.00009 0.00012 -0.00002 -0.00029 0.00037 -0.00067 0.00031 0.00001 0.00014 0.00005 0.00011 -0.00012 -0.00002 -0.00012 -0.00022 -0.00015 -0.00003 -0.00008 -0.00004 -0.00012 0.00028 0.00005 -0.00026 -0.00007 0.00024 0.00023 0.00021 0.00026 0.00004 0.00001 -0.00031 0.00030 -0.00011 0.00018 -0.00004 0.00024 -0.00040 0.00021 0.00007 0.00049 0.00003 -0.00014 -0.00033 -0.00008 0.00013 -0.00051 -0.00021 0.00001 0.00010 0.00007 0.00011 -0.00001 0.00025 -0.00041 -0.00031 -0.00030 0.00003 -0.00010 0.00047 0.00053 -0.00047 -0.00041 -0.00017 -0.00011 -0.00069 -0.00057 0.00034 0.00046 0.00028 0.00040 0.00128 0.00050 0.00108 -0.00003 -0.00025 -0.00004 -0.00008 -0.00030 -0.00009 -0.00010 -0.00032 -0.00011 -0.00056 -0.00060 0.00001 -0.00004 0.00017 0.00012 0.00007 0.00018 -0.00006 0.00015 0.00027 0.00002 -0.00063 -0.00077 -0.00052 -0.00049 -0.00063 -0.00038 0.00055 0.00028 0.00072 0.00053 0.00026 0.00069 0.00315 0.00272 0.00269 -0.00269 -0.00285 -0.00073 -0.00057 0.00093 0.00073 0.00087 -0.00025 -0.00067 -0.00030 -0.00072 -0.00058 -0.00026 -0.00052 -0.00021 -0.00015 -0.00024 -0.00009 -0.00017 -0.00038 -0.00052 -0.00001 -0.00002 0.00044 0.00020 0.00003 0.00017 -0.00003 -0.00003 0.00029 0.00018 -0.00003 -0.00001 0.00019 -0.00000 -0.00008 0.00013 -0.00001 -0.00003 -0.00002 -0.00000 0.00003 -0.00000 0.00022 0.00004 -0.00002 -0.00000 -0.00001 -0.00002 0.00031 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-0.00026 -0.00029 -0.00010 -0.00008 -0.00005 0.00014 0.00006 0.00013 0.00004 0.00047 0.00028 0.00048 0.00029 -0.00001 -0.00022 0.00004 -0.00017 -0.00003 0.00009 -0.00002 -0.00001 0.00013 0.00093 -0.00025 0.00023 -0.00002 -0.00002 0.00025 0.00015 0.00000 -0.00004 -0.00013 -0.00000 0.00017 0.00052 -0.00000 0.00000 -0.00007 -0.00000 -0.00043 -0.00002 -0.00020 -0.00017 0.00002 -0.00001 -0.00001 -0.00001 0.00046 0.00001 -0.00004 0.00011 -0.00041 0.00053 -0.00053 0.00022 0.00007 0.00005 -0.00007 -0.00036 0.00043 -0.00060 0.00033 -0.00013 0.00012 0.00001 0.00008 -0.00009 0.00001 -0.00016 -0.00022 -0.00014 -0.00006 -0.00011 -0.00010 -0.00002 0.00028 0.00006 -0.00018 0.00006 0.00020 0.00020 0.00001 0.00039 0.00003 0.00004 -0.00015 0.00028 -0.00026 0.00010 0.00001 0.00021 -0.00025 0.00029 -0.00002 0.00035 0.00029 -0.00004 -0.00012 -0.00000 0.00024 -0.00039 -0.00021 -0.00022 0.00029 0.00024 0.00014 0.00022 0.00005 -0.00039 -0.00018 -0.00024 -0.00002 0.00017 0.00056 0.00045 -0.00027 -0.00038 0.00002 -0.00009 -0.00064 -0.00059 0.00021 0.00026 0.00016 0.00021 0.00147 0.00071 0.00124 -0.00021 -0.00034 -0.00033 -0.00019 -0.00032 -0.00031 -0.00044 -0.00057 -0.00056 -0.00052 -0.00051 -0.00004 -0.00003 0.00012 0.00013 0.00005 0.00026 0.00001 0.00007 0.00028 0.00003 -0.00066 -0.00081 -0.00053 -0.00048 -0.00063 -0.00035 0.00053 0.00031 0.00073 0.00053 0.00030 0.00073 0.00333 0.00301 0.00281 -0.00273 -0.00281 -0.00099 -0.00085 0.00083 0.00064 0.00082 -0.00011 -0.00061 -0.00017 -0.00067 -0.00011 0.00002 -0.00004 0.00008 -0.00016 -0.00046 -0.00004 -0.00034 -0.00040 -0.00043 1.82322 1.86094 3.47148 3.50894 3.37917 3.34075 1.86719 1.84797 3.50769 3.39083 1.86303 1.86546 3.45478 1.82336 3.44928 3.35875 1.84913 1.84931 1.84726 1.82358 3.48222 1.85358 3.43428 3.47295 1.85800 1.82398 1.82388 1.85487 3.48243 1.84948 1.85208 1.85924 2.13913 2.23595 1.93861 1.75870 1.48590 1.81640 1.86387 1.68039 2.23118 1.63424 2.14625 1.67299 1.80620 1.83069 2.91308 1.74529 1.81859 1.63910 2.85974 1.59972 1.85576 1.78876 2.10989 1.83741 2.15822 1.82928 1.66048 1.66210 1.69957 1.63834 1.66890 1.93453 1.83562 1.83360 1.93407 1.66262 1.66751 1.69416 1.83211 2.93368 2.92381 2.91899 2.91834 3.08344 2.94489 3.03423 3.32258 3.15151 2.93268 2.94164 3.01458 3.19804 3.08189 3.03205 3.13715 2.94975 3.10481 2.88934 3.26873 3.07585 3.08939 3.27043 2.03980 -2.52466 -1.99121 -0.27248 -0.26519 1.45354 -2.87394 -1.00682 0.99580 2.86292 -0.50696 1.36015 2.95841 0.84408 -1.08553 1.24354 2.94895 -0.42317 -0.57790 1.12751 -2.24461 -3.05595 -1.35054 1.56053 0.28039 2.11540 2.72702 -1.72116 -1.35007 0.48493 -1.56613 2.58260 0.26452 0.27872 -1.85573 2.10937 1.29811 -3.09876 -0.48608 -0.35077 1.53554 -2.13496 -0.59985 -2.31793 1.07406 1.23227 -0.48581 2.90618 -0.59032 -2.76984 1.10975 0.22174 -1.62233 1.50372 -0.26518 -0.51325 1.14887 -2.60004 0.49536 -1.45039 -1.33858 2.99885 0.68753 -1.25315 2.51785 0.57717 -2.47447 -0.80187 -0.59947 1.07313 0.17886 -1.54646 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.001282 0.000318 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.232759e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 3 4 4 5 5 6 6 7 7 7 7 8 9 9 13 15 15 17 17 17 19 19 22 22 22 25 25 2 3 12 14 19 9 15 13 15 13 17 8 10 11 18 25 10 12 14 16 26 18 20 24 20 21 23 24 27 26 27 0.9648 0.9848 1.837 1.8564 1.7883 1.7677 0.9881 0.9779 1.8561 1.7943 0.9859 0.9872 1.8283 0.9649 1.8252 1.7771 0.9785 0.9786 0.9776 0.965 1.8429 0.9809 1.8175 1.8379 0.9832 0.9652 0.9652 0.9816 1.8426 0.9787 0.9801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 12 8 8 8 10 10 11 4 4 10 7 5 5 6 1 4 4 4 5 5 16 6 6 6 18 18 3 3 20 23 23 24 8 8 26 15 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 10 13 13 13 14 15 15 15 15 15 15 17 17 17 17 17 19 19 19 22 22 22 25 25 25 26 3 12 14 12 14 14 10 11 18 11 18 18 10 12 12 9 6 14 14 13 5 16 26 16 26 26 18 20 24 20 24 20 21 21 24 27 27 26 27 27 25 106.5203 122.5862 128.0804 111.1044 100.7536 85.1321 104.0692 106.7959 96.3003 127.8123 93.669 122.9519 95.8628 103.4811 104.8901 166.9026 100.0032 104.1969 93.9226 163.8633 91.6652 106.3304 102.4946 120.8935 105.2774 123.641 104.8064 95.1489 95.228 97.3666 93.8589 95.6199 110.8179 105.1717 105.0552 110.8229 95.2453 95.5563 97.0626 104.9712 168.0753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 9 13 13 7 1 20 7 17 17 22 1 9 13 13 7 1 20 7 17 17 3 4 5 6 8 12 17 18 20 24 27 3 4 5 6 8 12 17 18 20 24 19 15 15 17 25 9 24 17 19 22 25 19 15 15 17 25 9 24 17 19 22 6 6 7 3 4 5 6 1 1 8 1 6 6 7 3 4 5 6 1 1 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.5362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.2295 167.2094 176.6476 168.7128 173.8512 190.3769 180.5683 168.0163 168.5658 172.7349 183.2465 176.5631 173.7099 179.7375 168.9958 177.8894 165.5697 187.2943 176.2466 177.0104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2 2 3 3 14 14 2 2 12 12 14 14 2 3 12 8 8 8 10 10 10 11 11 11 10 10 11 11 18 18 10 10 10 12 12 12 6 6 6 14 14 14 5 5 5 14 14 14 8 11 18 4 12 5 6 4 5 16 6 6 18 18 6 6 18 18 23 23 24 24 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 7 7 7 9 9 13 13 15 15 15 17 17 17 17 17 17 17 17 22 22 22 22 25 9 9 9 9 9 9 19 19 19 19 19 19 14 14 14 17 17 17 17 17 17 17 17 17 25 25 25 25 25 25 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 10 10 10 10 10 14 14 26 26 26 19 19 19 19 22 22 22 22 25 25 25 25 26 4 10 4 10 4 10 20 21 20 21 20 21 13 13 13 6 20 24 6 20 24 6 20 24 26 27 26 27 26 27 5 16 26 5 16 26 4 16 26 4 16 26 18 20 24 18 20 24 9 9 9 7 7 1 1 25 25 25 3 21 3 21 23 27 23 27 8 26 8 26 15 116.8395 -144.6782 -114.0727 -15.5905 -15.1954 83.2868 -164.6279 -57.6529 57.0431 164.0182 -29.0561 77.919 169.4204 48.3216 -62.2671 71.2618 168.9817 -24.2269 -33.1 64.6199 -128.5887 -175.0675 -77.3476 89.4438 16.0952 121.2331 156.2488 -98.6134 -77.3604 27.7775 -89.7355 147.9575 15.1556 15.9655 -106.3415 120.8566 74.4139 -177.4998 -27.8198 -20.0701 88.0162 -122.3038 -34.3997 -132.8251 61.4974 70.5732 -27.8522 166.4703 -34.0138 -158.8727 63.4231 12.8608 -92.7913 86.2137 -15.1446 -29.4548 65.7883 -149.0183 28.3884 -83.0663 -76.685 171.8602 39.3987 -71.8015 144.265 33.0648 -141.7673 -45.9176 -34.3446 61.5051 10.2713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0269909979 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:-.6799,.2716,-2.7865;-1.0353,.2526,-3.6802;.2916,.138,-2.8742;-1.9773,.9879,.3385;-1.5289,-1.0751,-.1008;.636,-1.239,-.2982;1.0929,1.6241,.8415;.6333,1.3396,1.6685;-1.188,2.1137,-.7236;-.3379,2.097,-.2474;1.8201,2.1888,1.1213;-1.0377,1.5502,-1.5054;-1.034,-1.624,-.7373;-1.0209,-1.0777,-1.5443;-2.2705,.2649,.9435;-3.2293,.3322,.9897;1.5553,-.9649,-.0726;1.4623,-.0358,.2237;1.9963,-.2201,-2.7526;1.9741,-.5162,-1.8208;2.1042,-1.0325,-3.2574;.9855,-1.8676,2.5633;.2311,-2.4394,2.3885;1.3084,-1.6316,1.6733;-.2981,.5899,2.9202;-1.0947,.4711,2.3711;.1416,-.284,2.8906; 0.000000 0.961958 0.000000 0.984505 1.556740 0.000000 3.458682 4.192654 4.023896 0.000000 3.122073 3.849469 3.532343 2.156453 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0.5166371 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= 1.49D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 1.79592372e+00 5.64637087e-01 -8.45201465e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.001578633 0.000295800 0.002558196 -0.001376426 0.000256443 -0.002580398 0.001424445 -0.000037756 -0.000621503 -0.000025495 0.001094345 -0.000710344 -0.001678243 0.001185919 0.002387137 -0.000513509 -0.000491931 0.000076199 -0.001187489 -0.000246018 -0.002071801 -0.000211206 0.000024460 0.001150624 -0.001944949 0.001729398 0.000141377 0.002943875 -0.000027611 0.001677355 0.002184799 0.001857852 0.000284665 0.000333054 -0.001712744 -0.002581996 0.000709960 -0.002751853 -0.000041076 -0.000142190 0.001889036 -0.002650770 0.001826763 -0.001578668 0.001493889 -0.002821971 -0.000046804 0.000520311 0.001333981 -0.000960593 -0.000243990 0.000245860 0.001749508 0.000564789 0.000483406 0.002244113 -0.000880448 -0.000212225 -0.000827023 0.003796141 0.001110102 -0.002354069 -0.002449273 0.001224857 0.000604984 0.002768863 -0.002351205 -0.002664913 0.000341694 0.001541348 0.001112636 -0.003500354 0.000381045 0.001644398 0.001846950 -0.002773480 -0.000261433 -0.001863806 0.001073527 -0.001727475 0.000587570 0.003796141 0.001613950 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.328459515167 -688.328460032130 -0.000000516964 -688.328460033737 -0.000000001606 -688.328460037444 -0.000000003707 -688.328460037645 -0.000000000202 -688.328460037643 0.000000000002 -688.328460038 6 6.859578568713e+02 -2.846029797826e+03 8.622809534434e+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) PT7982S Sat Oct 1 12:35:08 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 -0.774106 0.348379 0.421940 0.387927 0.380531 0.394406 -0.766232 0.399245 -0.705235 0.349632 0.346436 0.385241 -0.731536 0.359185 -0.749711 0.346464 -0.804007 0.399511 -0.728446 0.413260 0.315065 -0.710004 0.307568 0.400913 -0.759855 0.365538 0.407890 0.00000 -19.12969 -19.12952 -19.12844 -19.12535 -19.12386 -19.11952 -19.11519 -19.11421 -19.11368 -1.02924 -1.02146 -1.01859 -1.01422 -1.00940 -1.00661 -1.00037 -0.99259 -0.99187 -0.54676 -0.54273 -0.53895 -0.53261 -0.52945 -0.52591 -0.52365 -0.52114 -0.52002 -0.43952 -0.42686 -0.41600 -0.40698 -0.40226 -0.39390 -0.38997 -0.38775 -0.36953 -0.33059 -0.32986 -0.32639 -0.32542 -0.32264 -0.31888 -0.31776 -0.31651 -0.31533 0.00526 0.03740 0.04711 0.05268 0.07210 0.08449 0.09346 0.10552 0.10665 0.11867 0.12029 0.13614 0.13896 0.14519 0.15400 0.15676 0.16347 0.16425 0.16822 0.18364 0.18822 0.19054 0.19991 0.20371 0.20992 0.21824 0.22031 0.23137 0.23613 0.24354 0.24949 0.25455 0.25998 0.26274 0.26829 0.27329 0.27474 0.27841 0.28263 0.28686 0.28808 0.28959 0.29295 0.32689 0.35667 0.36101 0.38373 0.40566 0.41774 0.45736 0.46580 0.47751 0.50071 0.50158 0.51649 0.52027 0.52985 0.53694 0.55282 0.56237 0.57268 0.57573 0.58000 0.59666 0.61206 0.62024 0.63296 0.65391 0.66983 0.67566 0.68837 0.69372 0.91829 0.93255 0.95032 0.95789 0.97539 0.97958 0.99076 0.99864 1.01083 1.02720 1.02904 1.03929 1.04509 1.05697 1.06154 1.06528 1.07546 1.08375 1.08840 1.09138 1.09751 1.10808 1.11703 1.12560 1.13553 1.15631 1.20740 1.23793 1.24738 1.25355 1.26226 1.26970 1.27734 1.29343 1.30101 1.32706 1.33019 1.34239 1.35164 1.37219 1.37677 1.39947 1.40385 1.42289 1.44130 1.44532 1.45677 1.46689 1.49094 1.49389 1.52401 1.53833 1.56359 1.57531 1.59027 1.60397 1.61010 1.62297 1.64322 1.65492 1.66624 1.69001 1.69689 1.71471 1.72565 1.75697 1.76130 1.78275 1.79827 1.80981 1.84647 1.84774 2.02599 2.03184 2.04513 2.05435 2.06207 2.18074 2.21472 2.25139 2.29231 2.30191 2.31768 2.34004 2.35461 2.36479 2.40173 2.44639 2.45882 2.51212 2.53510 2.54701 2.56033 2.58718 2.59524 2.68484 2.69670 2.71297 2.71412 2.72599 2.73866 2.74881 2.76041 2.78957 2.79682 2.82718 2.85006 2.87666 3.06580 3.06913 3.08034 3.08783 3.09568 3.10386 3.11471 3.12181 3.13504 3.14333 3.14593 3.15354 3.16105 3.17069 3.17358 3.20021 3.21134 3.21772 3.29619 3.30159 3.31078 3.32293 3.32851 3.33909 3.35107 3.37158 3.38722 3.68856 3.70001 3.70859 3.71498 3.72935 3.73516 3.74953 3.76095 3.80291 3.90452 3.91640 3.92458 3.92867 3.93759 3.94121 3.94241 3.95619 3.96366 4.99997 5.01455 5.01697 5.03269 5.03490 5.04104 5.05640 5.07396 5.22889 5.33136 5.38025 5.39863 5.41265 5.44026 5.45767 5.46978 5.49310 5.52162 5.65040 5.65277 5.66779 5.68109 5.68929 5.70423 5.71554 5.74962 5.78848 49.86511 49.88592 49.90545 49.91003 49.92023 49.93534 49.94757 49.95466 49.98683 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 -0.766622 0.355685 0.410521 0.388607 0.367755 0.400238 -0.762407 0.384153 -0.742360 0.373023 0.353224 0.395373 -0.730382 0.362258 -0.740917 0.348602 -0.803668 0.402256 -0.736154 0.411417 0.319155 -0.736860 0.317405 0.411360 -0.757611 0.376878 0.399071 -0.00000 1.68312885e+00 3.58038494e-01 -6.90067050e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2781 0.9100 -1.7540 4.7124 -60.6726 -61.6573 -60.0607 -4.2595 -1.6769 -4.7855 0.1243 -0.8604 0.7362 -4.2595 -1.6769 -4.7855 132.5907 24.1841 37.9214 13.6389 5.6711 -45.7171 -34.9671 -11.0324 -40.4991 5.1821 -1386.8723 -848.4679 -486.1584 14.9570 -22.0516 -136.3344 -62.5612 -0.9808 -18.8990 -358.8979 -316.0539 -222.4413 24.2715 -7.3307 27.8068 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.32846 3.739E-9 2.047E-5 3.1394886,-3.2848595,0.1453709,2.0052045,-1.7247336,2.6964676 C01 [X(H18O9)] -0.56187 -0.3024002 -1.7407364 0.000021511 0.000002427 -0.000043004 -0.000009364 0.000011821 0.000023574 -0.000009995 0.000013606 0.000022936 -0.000000135 -0.000015261 0.000033355 0.000011237 -0.000021855 -0.000030791 0.000028220 0.000005344 0.000010389 0.000016483 0.000022996 0.000015234 0.000009458 -0.000003238 -0.000025253 -0.000000115 0.000033299 0.000013680 0.000008073 -0.000047019 -0.000041668 0.000000340 -0.000019180 0.000014693 0.000003693 0.000028988 0.000026509 -0.000047733 0.000047708 0.000009630 0.000002178 -0.000040028 -0.000001154 0.000006819 0.000036191 0.000010413 0.000011418 0.000002173 -0.000005291 -0.000029024 -0.000005212 -0.000000684 0.000000592 -0.000012657 -0.000001764 -0.000010035 -0.000019833 -0.000006017 -0.000007320 0.000007791 -0.000030147 -0.000002548 0.000008313 0.000007233 -0.000013105 -0.000022471 -0.000039573 0.000008400 0.000006702 -0.000002007 0.000002492 -0.000017227 0.000025308 -0.000007590 -0.000040992 0.000005111 0.000018651 0.000015005 0.000001145 -0.000012601 0.000022609 0.000008143 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:-.6525,.2816,-2.8715;-.9914,.3953,-3.7676;.3098,.0912,-2.9582;-2.0319,1.0021,.3408;-1.6881,-1.0347,-.1698;.4904,-1.1767,-.3084;1.0864,1.6721,.9003;.6391,1.3788,1.7301;-1.13,2.0624,-.7489;-.2928,2.0367,-.2431;1.8068,2.2574,1.1639;-.9677,1.4992,-1.5326;-1.185,-1.5627,-.8214;-1.1457,-.9915,-1.6137;-2.3418,.2909,.9527;-3.2913,.4228,1.0632;1.4166,-.9329,-.0746;1.3631,.001,.2205;2.0336,-.3217,-2.7212;1.9364,-.6073,-1.7854;2.2644,-1.123,-3.2072;1.203,-1.795,2.587;.6887,-2.6115,2.6094;1.3411,-1.6068,1.6336;-.357,.5204,2.9254;-1.1284,.3981,2.3357;.1243,-.3328,2.8929; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF19 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:-.6525,.2816,-2.8715;-.9914,.3953,-3.7676;.3098,.0912,-2.9582;-2.0319,1.0021,.3408;-1.6881,-1.0347,-.1698;.4904,-1.1767,-.3084;1.0864,1.6721,.9003;.6391,1.3788,1.7301;-1.13,2.0624,-.7489;-.2928,2.0367,-.2431;1.8068,2.2574,1.1639;-.9677,1.4992,-1.5326;-1.185,-1.5627,-.8214;-1.1457,-.9915,-1.6137;-2.3418,.2909,.9527;-3.2913,.4228,1.0632;1.4166,-.9329,-.0746;1.3631,.001,.2205;2.0336,-.3217,-2.7212;1.9364,-.6073,-1.7854;2.2644,-1.123,-3.2072;1.203,-1.795,2.587;.6887,-2.6115,2.6094;1.3411,-1.6068,1.6336;-.357,.5204,2.9254;-1.1284,.3981,2.3357;.1243,-.3328,2.8929; Optimization 9Agua-solo CONF19 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/CONF19/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 3 4 4 5 5 6 6 7 7 7 7 8 9 9 13 15 15 17 17 17 19 19 22 22 22 25 25 2 3 12 14 19 9 15 13 15 13 17 8 10 11 18 25 10 12 14 16 26 18 20 24 20 21 23 24 27 26 27 0.9648 0.9848 1.837 1.8564 1.7883 1.7677 0.9881 0.9779 1.8561 1.7943 0.9859 0.9872 1.8283 0.9649 1.8252 1.7771 0.9785 0.9786 0.9776 0.965 1.8429 0.9809 1.8175 1.8379 0.9832 0.9652 0.9652 0.9816 1.8426 0.9787 0.9801 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 12 8 8 8 10 10 11 4 4 10 7 5 5 6 1 4 4 4 5 5 16 6 6 6 18 18 3 3 20 23 23 24 8 8 26 15 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 10 13 13 13 14 15 15 15 15 15 15 17 17 17 17 17 19 19 19 22 22 22 25 25 25 26 3 12 14 12 14 14 10 11 18 11 18 18 10 12 12 9 6 14 14 13 5 16 26 16 26 26 18 20 24 20 24 20 21 21 24 27 27 26 27 27 25 106.5203 122.5862 128.0804 111.1044 100.7536 85.1321 104.0692 106.7959 96.3003 127.8123 93.669 122.9519 95.8628 103.4811 104.8901 166.9026 100.0032 104.1969 93.9226 163.8633 91.6652 106.3304 102.4946 120.8935 105.2774 123.641 104.8064 95.1489 95.228 97.3666 93.8589 95.6199 110.8179 105.1717 105.0552 110.8229 95.2453 95.5563 97.0626 104.9712 168.0753 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 9 13 13 7 1 20 7 17 17 22 1 9 13 13 7 1 20 7 17 17 22 3 4 5 6 8 12 17 18 20 24 27 3 4 5 6 8 12 17 18 20 24 27 19 15 15 17 25 9 24 17 19 22 25 19 15 15 17 25 9 24 17 19 22 25 6 6 7 3 4 5 6 1 1 8 1 6 6 7 3 4 5 6 1 1 8 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.5362 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.2295 167.2094 176.6476 168.7128 173.8512 190.3769 180.5683 168.0163 168.5658 172.7349 183.2465 176.5631 173.7099 179.7375 168.9958 177.8894 165.5697 187.2943 176.2466 177.0104 187.3722 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2 2 3 3 14 14 2 2 12 12 14 14 2 3 12 8 8 8 10 10 10 11 11 11 10 10 11 11 18 18 10 10 10 12 12 12 6 6 6 14 14 14 5 5 5 14 14 14 8 11 18 4 12 5 6 4 5 16 6 6 18 18 6 6 18 18 23 23 24 24 8 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 7 7 7 9 9 13 13 15 15 15 17 17 17 17 17 17 17 17 22 22 22 22 25 25 9 9 9 9 9 9 19 19 19 19 19 19 14 14 14 17 17 17 17 17 17 17 17 17 25 25 25 25 25 25 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 10 10 10 10 10 14 14 26 26 26 19 19 19 19 22 22 22 22 25 25 25 25 26 26 4 10 4 10 4 10 20 21 20 21 20 21 13 13 13 6 20 24 6 20 24 6 20 24 26 27 26 27 26 27 5 16 26 5 16 26 4 16 26 4 16 26 18 20 24 18 20 24 9 9 9 7 7 1 1 25 25 25 3 21 3 21 23 27 23 27 8 26 8 26 15 15 116.8395 -144.6782 -114.0727 -15.5905 -15.1954 83.2868 -164.6279 -57.6529 57.0431 164.0182 -29.0561 77.919 169.4204 48.3216 -62.2671 71.2618 168.9817 -24.2269 -33.1 64.6199 -128.5887 -175.0675 -77.3476 89.4438 16.0952 121.2331 156.2488 -98.6134 -77.3604 27.7775 -89.7355 147.9575 15.1556 15.9655 -106.3415 120.8566 74.4139 -177.4998 -27.8198 -20.0701 88.0162 -122.3038 -34.3997 -132.8251 61.4974 70.5732 -27.8522 166.4703 -34.0138 -158.8727 63.4231 12.8608 -92.7913 86.2137 -15.1446 -29.4548 65.7883 -149.0183 28.3884 -83.0663 -76.685 171.8602 39.3987 -71.8015 144.265 33.0648 -141.7673 -45.9176 -34.3446 61.5051 10.2713 -88.5811 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00017 0.00032 0.00092 0.00123 0.00137 0.00140 0.00201 0.00219 0.00268 0.00307 0.00361 0.00374 0.00399 0.00448 0.00496 0.00600 0.00641 0.00685 0.00718 0.00793 0.00821 0.00841 0.00847 0.00939 0.00962 0.01003 0.01019 0.01038 0.01072 0.01137 0.01197 0.01259 0.01297 0.01330 0.01367 0.01390 0.01398 0.01453 0.01535 0.01559 0.01590 0.01680 0.01762 0.01827 0.01908 0.01993 0.02056 0.03424 0.03649 0.03858 0.03955 0.04351 0.04792 0.05081 0.05392 0.06253 0.35007 0.35883 0.38501 0.41138 0.41544 0.43225 0.43459 0.43896 0.45064 0.45313 0.45807 0.46676 0.47214 0.52626 0.52688 0.52734 0.52789 0.52806 Angle between quadratic step and forces= 80.40 degrees. 1 2 3 0.00149635 0.00000323 0.00000000 0.00000542 0.00000272 0.00000272 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 1.82323 1.86095 3.47136 3.50801 3.37941 3.34052 1.86721 1.84800 3.50744 3.39068 1.86303 1.86551 3.45491 1.82336 3.44912 3.35823 1.84913 1.84931 1.84733 1.82358 3.48265 1.85361 3.43449 3.47311 1.85798 1.82399 1.82389 1.85488 3.48198 1.84947 1.85212 1.85913 2.13953 2.23542 1.93914 1.75848 1.48584 1.81635 1.86394 1.68076 2.23075 1.63483 2.14592 1.67312 1.80609 1.83068 2.91300 1.74538 1.81858 1.63926 2.85995 1.59986 1.85582 1.78887 2.10999 1.83744 2.15794 1.82922 1.66066 1.66204 1.69937 1.63815 1.66888 1.93414 1.83559 1.83356 1.93422 1.66234 1.66777 1.69406 1.83209 2.93347 2.92406 2.91870 2.91835 3.08308 2.94459 3.03428 3.32270 3.15151 2.93244 2.94203 3.01479 3.19825 3.08161 3.03181 3.13701 2.94953 3.10476 2.88974 3.26890 3.07608 3.08941 3.27026 2.03923 -2.52511 -1.99094 -0.27211 -0.26521 1.45363 -2.87330 -1.00623 0.99559 2.86266 -0.50712 1.35994 2.95694 0.84337 -1.08677 1.24375 2.94929 -0.42284 -0.57770 1.12783 -2.24430 -3.05550 -1.34997 1.56109 0.28091 2.11592 2.72706 -1.72113 -1.35019 0.48481 -1.56618 2.58234 0.26451 0.27865 -1.85601 2.10935 1.29877 -3.09796 -0.48555 -0.35029 1.53617 -2.13460 -0.60039 -2.31823 1.07333 1.23173 -0.48611 2.90545 -0.59365 -2.77285 1.10694 0.22446 -1.61951 1.50471 -0.26432 -0.51408 1.14822 -2.60086 0.49547 -1.44978 -1.33841 2.99953 0.68764 -1.25317 2.51790 0.57709 -2.47431 -0.80141 -0.59943 1.07347 0.17927 -1.54603 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 -0.00002 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 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 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 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 0.00001 -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 -0.00001 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 -0.00004 -0.00004 0.00076 0.00121 -0.00037 0.00060 -0.00011 -0.00009 0.00072 0.00185 -0.00017 -0.00011 0.00040 -0.00002 0.00035 0.00112 -0.00008 -0.00006 -0.00010 -0.00001 -0.00093 -0.00003 0.00077 0.00078 -0.00008 -0.00003 -0.00004 -0.00011 0.00101 -0.00001 -0.00011 0.00013 -0.00052 0.00069 -0.00185 0.00024 0.00122 0.00085 -0.00015 0.00001 0.00242 -0.00330 -0.00016 -0.00022 -0.00033 -0.00005 0.00012 -0.00107 0.00018 -0.00010 -0.00084 -0.00007 -0.00008 0.00011 -0.00195 0.00159 0.00040 0.00022 0.00025 0.00034 0.00019 -0.00050 -0.00019 0.00130 -0.00002 0.00007 0.00108 0.00059 -0.00094 -0.00055 0.00009 0.00037 -0.00000 0.00024 -0.00014 -0.00006 0.00074 -0.00019 0.00059 0.00084 0.00037 -0.00043 0.00001 0.00001 0.00061 0.00150 0.00058 0.00027 -0.00095 0.00010 -0.00071 0.00013 -0.00014 0.00075 0.00138 0.00092 -0.00115 -0.00161 -0.00034 -0.00081 -0.00157 -0.00148 0.00084 0.00094 -0.00041 -0.00032 0.00760 0.00669 0.00837 -0.00156 -0.00105 -0.00181 -0.00217 -0.00166 -0.00242 -0.00191 -0.00140 -0.00216 -0.00213 -0.00212 0.00160 0.00161 0.00122 0.00123 0.00072 0.00303 0.00230 0.00062 0.00293 0.00220 -0.00125 -0.00143 -0.00144 -0.00099 -0.00117 -0.00119 0.00220 0.00193 0.00189 0.00228 0.00201 0.00197 0.01997 0.01719 0.01919 -0.01877 -0.01834 -0.00782 -0.00670 -0.00101 -0.00066 -0.00125 -0.00079 -0.00219 -0.00106 -0.00247 0.00184 0.00055 0.00202 0.00073 -0.00144 -0.00267 -0.00087 -0.00209 0.00139 0.00222 -0.00004 -0.00004 0.00076 0.00121 -0.00037 0.00060 -0.00011 -0.00009 0.00072 0.00185 -0.00017 -0.00011 0.00040 -0.00002 0.00036 0.00112 -0.00008 -0.00006 -0.00010 -0.00001 -0.00093 -0.00003 0.00077 0.00078 -0.00008 -0.00003 -0.00004 -0.00011 0.00101 -0.00001 -0.00011 0.00013 -0.00052 0.00069 -0.00185 0.00023 0.00122 0.00085 -0.00015 0.00001 0.00242 -0.00330 -0.00016 -0.00023 -0.00033 -0.00005 0.00010 -0.00107 0.00019 -0.00010 -0.00085 -0.00007 -0.00008 0.00011 -0.00195 0.00159 0.00040 0.00022 0.00025 0.00034 0.00019 -0.00050 -0.00019 0.00130 -0.00002 0.00007 0.00108 0.00059 -0.00094 -0.00055 0.00009 0.00037 -0.00000 0.00024 -0.00014 -0.00006 0.00073 -0.00019 0.00060 0.00084 0.00037 -0.00043 0.00001 0.00001 0.00061 0.00151 0.00058 0.00027 -0.00095 0.00010 -0.00071 0.00012 -0.00014 0.00075 0.00138 0.00091 -0.00115 -0.00162 -0.00035 -0.00081 -0.00157 -0.00148 0.00084 0.00094 -0.00041 -0.00032 0.00760 0.00669 0.00837 -0.00156 -0.00104 -0.00181 -0.00216 -0.00165 -0.00242 -0.00191 -0.00140 -0.00216 -0.00213 -0.00212 0.00159 0.00161 0.00122 0.00123 0.00072 0.00303 0.00230 0.00062 0.00293 0.00220 -0.00125 -0.00143 -0.00144 -0.00099 -0.00117 -0.00118 0.00220 0.00193 0.00189 0.00228 0.00202 0.00197 0.01997 0.01719 0.01919 -0.01877 -0.01834 -0.00782 -0.00670 -0.00101 -0.00066 -0.00125 -0.00079 -0.00219 -0.00106 -0.00247 0.00184 0.00055 0.00202 0.00073 -0.00144 -0.00267 -0.00087 -0.00209 0.00139 0.00222 1.82319 1.86090 3.47211 3.50922 3.37904 3.34112 1.86710 1.84790 3.50816 3.39253 1.86286 1.86540 3.45531 1.82334 3.44947 3.35935 1.84904 1.84925 1.84723 1.82356 3.48172 1.85357 3.43526 3.47389 1.85790 1.82396 1.82384 1.85477 3.48299 1.84946 1.85201 1.85926 2.13901 2.23611 1.93729 1.75872 1.48705 1.81720 1.86379 1.68076 2.23316 1.63153 2.14576 1.67289 1.80575 1.83062 2.91310 1.74431 1.81877 1.63916 2.85910 1.59979 1.85574 1.78897 2.10804 1.83903 2.15835 1.82944 1.66091 1.66239 1.69955 1.63765 1.66870 1.93543 1.83557 1.83363 1.93531 1.66293 1.66683 1.69351 1.83219 2.93384 2.92406 2.91894 2.91821 3.08302 2.94533 3.03408 3.32330 3.15235 2.93281 2.94160 3.01480 3.19826 3.08222 3.03332 3.13759 2.94980 3.10381 2.88984 3.26819 3.07621 3.08928 3.27101 2.04062 -2.52420 -1.99209 -0.27372 -0.26556 1.45281 -2.87487 -1.00771 0.99643 2.86359 -0.50753 1.35963 2.96455 0.85006 -1.07840 1.24220 2.94824 -0.42465 -0.57987 1.12618 -2.24671 -3.05741 -1.35137 1.55893 0.27878 2.11380 2.72865 -1.71952 -1.34897 0.48604 -1.56546 2.58538 0.26681 0.27927 -1.85308 2.11154 1.29752 -3.09939 -0.48699 -0.35127 1.53500 -2.13579 -0.59819 -2.31630 1.07522 1.23402 -0.48410 2.90743 -0.57369 -2.75566 1.12613 0.20570 -1.63785 1.49689 -0.27102 -0.51509 1.14756 -2.60211 0.49468 -1.45197 -1.33947 2.99706 0.68948 -1.25262 2.51992 0.57782 -2.47575 -0.80408 -0.60029 1.07138 0.18065 -1.54382 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.005886 0.001496 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.779669e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 609.4793078336 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) -0.0265470217 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.964813 0.000000 0.984770 1.562363 0.000000 3.569417 4.281329 4.146887 0.000000 3.178704 3.933726 3.610249 2.127874 0.000000 3.162644 4.078393 2.943006 3.395701 2.187535 0.000000 4.379929 5.266626 4.241543 3.238167 4.021241 3.151505 0.000000 4.903685 5.818092 4.872983 3.034161 3.853684 3.272307 0.987184 0.000000 2.811473 3.451191 3.292370 1.767729 3.199804 3.648473 2.790148 3.121276 0.000000 3.180910 3.950257 3.394130 2.106118 3.374336 3.308127 1.828261 2.279156 0.978517 0.000000 5.122096 5.968003 4.891322 4.121737 4.983131 3.961515 0.964881 1.567167 3.510244 2.537033 0.000000 1.836963 2.492856 2.376325 2.211134 2.965928 3.284064 3.188806 3.638850 0.978610 1.551550 3.942565 0.000000 2.808584 3.542820 3.087980 2.940468 0.977918 1.794271 4.311398 4.300017 3.626219 3.753208 5.242714 3.150912 0.000000 1.856360 2.566368 2.257883 2.929204 1.543010 2.101196 4.289256 4.470442 3.173998 3.431659 5.194982 2.498352 0.977567 0.000000 4.180736 4.910794 4.729280 0.988086 1.856057 3.430147 3.696374 3.267062 2.738958 2.945545 4.595948 3.086225 2.814542 3.108397 0.000000 4.739786 5.350441 5.408320 1.563244 2.493072 4.329155 4.555441 4.099648 3.262380 3.647248 5.419135 3.646372 3.454084 3.710847 0.964996 0.000000 3.684943 4.604486 3.254025 3.976062 3.107853 0.985873 2.801004 3.034012 3.988943 3.430608 3.444439 3.704831 2.779049 2.989611 4.083988 5.029667 0.000000 3.701550 4.648024 3.349818 3.541577 3.245793 1.558313 1.825194 2.168253 3.377065 2.664760 2.485593 3.278786 3.166073 3.262440 3.787721 4.748922 0.980886 0.000000 2.757088 3.280243 1.788308 5.258948 4.568228 2.988968 4.241229 4.964871 4.425187 4.137068 4.668741 3.706252 3.938143 3.432611 5.746059 6.575039 2.785441 3.034307 0.000000 2.944858 3.675164 2.123464 4.781093 3.991230 2.143988 3.623799 4.241052 4.195828 3.786743 4.113661 3.596593 3.403776 3.110690 5.158271 6.041997 1.817453 2.173114 0.983200 0.000000 3.254811 3.635902 2.314431 5.963464 4.985534 3.398987 5.106156 5.768683 5.264242 5.030854 5.544698 4.486304 4.217120 3.766295 6.365662 7.175839 3.250906 3.718200 0.965213 1.547595 0.000000 6.127832 7.070660 5.924896 4.830507 4.066515 3.045232 3.857430 3.335522 5.608095 4.992908 4.337344 5.703929 4.168184 4.879343 4.425780 5.238278 2.805904 2.975255 5.571148 4.589862 5.928884 0.000000 6.341039 7.247744 6.200441 5.060228 3.982372 3.257524 4.629068 4.086323 6.035763 5.541257 5.200572 6.066055 4.047349 4.880978 4.511336 5.238119 3.248295 3.603769 5.955429 4.988788 6.207402 0.965161 0.000000 5.276009 6.214684 5.003096 4.455852 3.571494 2.163331 3.369554 3.068535 5.024482 4.412109 3.920438 5.000239 3.522822 4.136151 4.198633 5.089583 1.837893 2.140711 4.592977 3.611544 4.951824 0.981562 1.545042 0.000000 5.809339 6.724194 5.936787 3.117322 3.710928 3.749078 2.740607 1.777096 4.059079 3.513252 3.286706 4.604888 4.366184 4.848890 2.807808 3.476759 3.775922 3.247340 6.189354 5.359432 6.868902 2.812278 3.316831 3.012767 0.000000 5.230161 6.104816 5.494308 2.271709 2.940064 3.477300 2.930658 2.110147 3.504916 3.167547 3.666836 4.025132 3.716867 4.186781 1.842937 2.509599 3.749400 3.292334 6.007346 5.233314 6.674483 3.210635 3.526178 3.257396 0.978699 0.000000 5.848863 6.792466 5.869349 3.597856 3.627413 3.330842 2.985935 2.132363 4.535761 3.952618 3.539738 4.912619 4.125918 4.728280 3.199253 3.947852 3.291836 2.964471 5.929890 5.024537 6.512774 1.842583 2.364532 2.165469 0.980099 1.553719 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.828,.7642,-.3495;3.7057,1.1341,-.5036;2.9651,-.1491,-.0076;-.4222,2.2338,-.2187;0,.8706,-1.7971;.2683,-1.0442,-.774;-.7469,-.0609,2.0428;-1.6176,.1402,1.6235;.7773,2.0634,1.0686;.3248,1.3288,1.5302;-.9327,-.3651,2.9394;1.5386,1.6458,.6172;.653,.1802,-2.0278;1.4756,.4713,-1.587;-1.0895,2.1016,-.9353;-1.2526,2.9723,-1.3181;.1069,-1.7036,-.0591;-.1408,-1.1682,.7245;2.816,-1.8331,.5754;1.8621,-1.9267,.3564;3.2723,-2.443,-.0174;-2.605,-2.0494,-.6909;-2.7033,-2.0499,-1.651;-1.6361,-2.0419,-.5338;-2.9176,.4952,.4651;-2.3852,1.0974,-.0932;-2.9002,-.3657,-.0031; 0.8830961 0.6127509 0.5166371 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= 1.49D-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 -688.328460037640 -688.328460038 1 6.859578570451e+02 -2.846029796096e+03 8.622809515391e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8222 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952182. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.97D+01 1.51D+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= 1.24D+00 1.46D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.12D-02 1.10D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.00D-05 6.83D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.85D-08 2.18D-05. 45 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 6.33D-11 6.46D-07. 5 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 4.15D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 455 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.844 -0.390 98.295 1.485 -1.728 96.969 95.443 -0.363 90.989 1.024 -1.801 90.404 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3641.100S Sat Oct 1 12:42:46 2022 -19.12969 -19.12952 -19.12844 -19.12535 -19.12386 -19.11952 -19.11519 -19.11421 -19.11368 -1.02924 -1.02146 -1.01859 -1.01422 -1.00940 -1.00661 -1.00037 -0.99259 -0.99187 -0.54676 -0.54273 -0.53895 -0.53261 -0.52945 -0.52591 -0.52365 -0.52114 -0.52002 -0.43952 -0.42686 -0.41600 -0.40698 -0.40226 -0.39390 -0.38997 -0.38775 -0.36953 -0.33059 -0.32986 -0.32639 -0.32542 -0.32264 -0.31888 -0.31776 -0.31651 -0.31533 0.00526 0.03740 0.04711 0.05268 0.07210 0.08449 0.09346 0.10552 0.10665 0.11867 0.12029 0.13614 0.13896 0.14519 0.15400 0.15676 0.16347 0.16425 0.16822 0.18364 0.18822 0.19054 0.19991 0.20371 0.20992 0.21824 0.22031 0.23137 0.23613 0.24354 0.24949 0.25455 0.25998 0.26274 0.26829 0.27329 0.27474 0.27841 0.28263 0.28686 0.28808 0.28959 0.29295 0.32689 0.35667 0.36101 0.38373 0.40566 0.41774 0.45736 0.46580 0.47751 0.50071 0.50158 0.51649 0.52027 0.52985 0.53694 0.55282 0.56237 0.57268 0.57573 0.58000 0.59666 0.61206 0.62024 0.63296 0.65391 0.66983 0.67566 0.68837 0.69372 0.91829 0.93255 0.95032 0.95789 0.97539 0.97958 0.99076 0.99864 1.01083 1.02720 1.02904 1.03929 1.04509 1.05697 1.06154 1.06528 1.07546 1.08375 1.08840 1.09138 1.09751 1.10808 1.11703 1.12560 1.13553 1.15631 1.20740 1.23793 1.24738 1.25355 1.26226 1.26970 1.27734 1.29343 1.30101 1.32706 1.33019 1.34239 1.35164 1.37219 1.37677 1.39947 1.40385 1.42289 1.44130 1.44532 1.45677 1.46689 1.49094 1.49389 1.52401 1.53833 1.56359 1.57531 1.59027 1.60397 1.61010 1.62297 1.64322 1.65492 1.66624 1.69001 1.69689 1.71471 1.72565 1.75697 1.76130 1.78275 1.79827 1.80981 1.84647 1.84774 2.02599 2.03184 2.04513 2.05435 2.06207 2.18074 2.21472 2.25139 2.29231 2.30191 2.31768 2.34004 2.35461 2.36479 2.40173 2.44639 2.45882 2.51212 2.53510 2.54701 2.56033 2.58718 2.59524 2.68484 2.69670 2.71297 2.71412 2.72599 2.73866 2.74881 2.76041 2.78957 2.79682 2.82718 2.85006 2.87666 3.06580 3.06913 3.08034 3.08783 3.09568 3.10386 3.11471 3.12181 3.13504 3.14333 3.14593 3.15354 3.16105 3.17069 3.17358 3.20021 3.21134 3.21772 3.29619 3.30159 3.31078 3.32293 3.32851 3.33909 3.35107 3.37158 3.38722 3.68856 3.70001 3.70859 3.71498 3.72935 3.73516 3.74953 3.76095 3.80291 3.90452 3.91640 3.92458 3.92867 3.93759 3.94121 3.94241 3.95619 3.96366 4.99997 5.01455 5.01697 5.03269 5.03490 5.04104 5.05640 5.07396 5.22889 5.33136 5.38025 5.39863 5.41265 5.44026 5.45767 5.46978 5.49310 5.52162 5.65040 5.65277 5.66779 5.68109 5.68929 5.70423 5.71554 5.74962 5.78848 49.86511 49.88592 49.90545 49.91003 49.92023 49.93534 49.94757 49.95466 49.98683 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 -0.766622 0.355685 0.410521 0.388607 0.367756 0.400238 -0.762407 0.384153 -0.742360 0.373023 0.353224 0.395373 -0.730382 0.362258 -0.740917 0.348602 -0.803668 0.402256 -0.736154 0.411417 0.319155 -0.736860 0.317405 0.411360 -0.757611 0.376878 0.399071 -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 -0.000416 -0.025030 0.026035 -0.000369 -0.003707 -0.001174 -0.005582 -0.008095 0.018337 0.00000 1.68312892e+00 3.58038491e-01 -6.90067099e-01 1.02844222e+02 -3.90232295e-01 9.82951191e+01 1.48461963e+00 -1.72772044e+00 9.69685735e+01 -0.0009 -0.0002 0.0008 5.0167 12.3176 14.0039 47.1268 49.1356 56.0432 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 46.8723 48.9696 56.0172 58.9198 65.6749 78.1863 88.1553 97.5180 150.4838 169.3981 186.6912 188.2029 192.3772 196.7800 202.2269 205.4804 224.0335 226.8529 231.7540 238.0367 239.9692 255.0594 258.1510 265.7999 272.3353 304.8565 406.6036 416.2983 427.0175 460.5018 475.4244 511.5732 542.2004 548.1617 574.5507 595.6780 632.3425 661.3052 704.3160 714.7347 718.9914 732.3199 746.5112 758.5408 781.3506 863.2204 894.0323 932.0240 1601.0501 1606.3739 1610.8879 1626.0015 1627.5463 1637.9994 1640.4365 1651.6341 1657.4530 3313.6649 3335.3649 3354.4491 3386.7884 3434.7212 3460.7016 3491.3546 3510.5940 3520.4352 3529.8130 3544.9164 3551.5694 3573.7463 3827.9895 3830.1269 3831.9568 3834.3375 3834.8978 5.4943 6.1051 6.1106 5.2961 6.5663 7.0923 6.8090 7.1735 5.4347 3.1013 3.7868 4.1963 3.9651 6.0432 6.0466 4.8659 5.5312 4.4342 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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:-.6525,.2816,-2.8715;-.9914,.3953,-3.7676;.3098,.0912,-2.9582;-2.0319,1.0021,.3408;-1.6881,-1.0347,-.1698;.4904,-1.1767,-.3084;1.0864,1.6721,.9003;.6391,1.3788,1.7301;-1.13,2.0624,-.7489;-.2928,2.0367,-.2431;1.8068,2.2574,1.1639;-.9677,1.4992,-1.5326;-1.185,-1.5627,-.8214;-1.1457,-.9915,-1.6137;-2.3418,.2909,.9527;-3.2913,.4228,1.0632;1.4166,-.9329,-.0746;1.3631,.001,.2205;2.0336,-.3217,-2.7212;1.9364,-.6073,-1.7854;2.2644,-1.123,-3.2072;1.203,-1.795,2.587;.6887,-2.6115,2.6094;1.3411,-1.6068,1.6336;-.357,.5204,2.9254;-1.1284,.3981,2.3357;.1243,-.3328,2.8929; 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:-.6525,.2816,-2.8715;-.9914,.3953,-3.7676;.3098,.0912,-2.9582;-2.0319,1.0021,.3408;-1.6881,-1.0347,-.1698;.4904,-1.1767,-.3084;1.0864,1.6721,.9003;.6391,1.3788,1.7301;-1.13,2.0624,-.7489;-.2928,2.0367,-.2431;1.8068,2.2574,1.1639;-.9677,1.4992,-1.5326;-1.185,-1.5627,-.8214;-1.1457,-.9915,-1.6137;-2.3418,.2909,.9527;-3.2913,.4228,1.0632;1.4166,-.9329,-.0746;1.3631,.001,.2205;2.0336,-.3217,-2.7212;1.9364,-.6073,-1.7854;2.2644,-1.123,-3.2072;1.203,-1.795,2.587;.6887,-2.6115,2.6094;1.3411,-1.6068,1.6336;-.357,.5204,2.9254;-1.1284,.3981,2.3357;.1243,-.3328,2.8929; 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 CONF19 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 45 609.4793078336 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) -0.0265470217 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964813 0.000000 0.984770 1.562363 0.000000 3.569417 4.281329 4.146887 0.000000 3.178704 3.933726 3.610249 2.127874 0.000000 3.162644 4.078393 2.943006 3.395701 2.187535 0.000000 4.379929 5.266626 4.241543 3.238167 4.021241 3.151505 0.000000 4.903685 5.818092 4.872983 3.034161 3.853684 3.272307 0.987184 0.000000 2.811473 3.451191 3.292370 1.767729 3.199804 3.648473 2.790148 3.121276 0.000000 3.180910 3.950257 3.394130 2.106118 3.374336 3.308127 1.828261 2.279156 0.978517 0.000000 5.122096 5.968003 4.891322 4.121737 4.983131 3.961515 0.964881 1.567167 3.510244 2.537033 0.000000 1.836963 2.492856 2.376325 2.211134 2.965928 3.284064 3.188806 3.638850 0.978610 1.551550 3.942565 0.000000 2.808584 3.542820 3.087980 2.940468 0.977918 1.794271 4.311398 4.300017 3.626219 3.753208 5.242714 3.150912 0.000000 1.856360 2.566368 2.257883 2.929204 1.543010 2.101196 4.289256 4.470442 3.173998 3.431659 5.194982 2.498352 0.977567 0.000000 4.180736 4.910794 4.729280 0.988086 1.856057 3.430147 3.696374 3.267062 2.738958 2.945545 4.595948 3.086225 2.814542 3.108397 0.000000 4.739786 5.350441 5.408320 1.563244 2.493072 4.329155 4.555441 4.099648 3.262380 3.647248 5.419135 3.646372 3.454084 3.710847 0.964996 0.000000 3.684943 4.604486 3.254025 3.976062 3.107853 0.985873 2.801004 3.034012 3.988943 3.430608 3.444439 3.704831 2.779049 2.989611 4.083988 5.029667 0.000000 3.701550 4.648024 3.349818 3.541577 3.245793 1.558313 1.825194 2.168253 3.377065 2.664760 2.485593 3.278786 3.166073 3.262440 3.787721 4.748922 0.980886 0.000000 2.757088 3.280243 1.788308 5.258948 4.568228 2.988968 4.241229 4.964871 4.425187 4.137068 4.668741 3.706252 3.938143 3.432611 5.746059 6.575039 2.785441 3.034307 0.000000 2.944858 3.675164 2.123464 4.781093 3.991230 2.143988 3.623799 4.241052 4.195828 3.786743 4.113661 3.596593 3.403776 3.110690 5.158271 6.041997 1.817453 2.173114 0.983200 0.000000 3.254811 3.635902 2.314431 5.963464 4.985534 3.398987 5.106156 5.768683 5.264242 5.030854 5.544698 4.486304 4.217120 3.766295 6.365662 7.175839 3.250906 3.718200 0.965213 1.547595 0.000000 6.127832 7.070660 5.924896 4.830507 4.066515 3.045232 3.857430 3.335522 5.608095 4.992908 4.337344 5.703929 4.168184 4.879343 4.425780 5.238278 2.805904 2.975255 5.571148 4.589862 5.928884 0.000000 6.341039 7.247744 6.200441 5.060228 3.982372 3.257524 4.629068 4.086323 6.035763 5.541257 5.200572 6.066055 4.047349 4.880978 4.511336 5.238119 3.248295 3.603769 5.955429 4.988788 6.207402 0.965161 0.000000 5.276009 6.214684 5.003096 4.455852 3.571494 2.163331 3.369554 3.068535 5.024482 4.412109 3.920438 5.000239 3.522822 4.136151 4.198633 5.089583 1.837893 2.140711 4.592977 3.611544 4.951824 0.981562 1.545042 0.000000 5.809339 6.724194 5.936787 3.117322 3.710928 3.749078 2.740607 1.777096 4.059079 3.513252 3.286706 4.604888 4.366184 4.848890 2.807808 3.476759 3.775922 3.247340 6.189354 5.359432 6.868902 2.812278 3.316831 3.012767 0.000000 5.230161 6.104816 5.494308 2.271709 2.940064 3.477300 2.930658 2.110147 3.504916 3.167547 3.666836 4.025132 3.716867 4.186781 1.842937 2.509599 3.749400 3.292334 6.007346 5.233314 6.674483 3.210635 3.526178 3.257396 0.978699 0.000000 5.848863 6.792466 5.869349 3.597856 3.627413 3.330842 2.985935 2.132363 4.535761 3.952618 3.539738 4.912619 4.125918 4.728280 3.199253 3.947852 3.291836 2.964471 5.929890 5.024537 6.512774 1.842583 2.364532 2.165469 0.980099 1.553719 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.828,.7642,-.3495;3.7057,1.1341,-.5036;2.9651,-.1491,-.0076;-.4222,2.2338,-.2187;0,.8706,-1.7971;.2683,-1.0442,-.774;-.7469,-.0609,2.0428;-1.6176,.1402,1.6235;.7773,2.0634,1.0686;.3248,1.3288,1.5302;-.9327,-.3651,2.9394;1.5386,1.6458,.6172;.653,.1802,-2.0278;1.4756,.4713,-1.587;-1.0895,2.1016,-.9353;-1.2526,2.9723,-1.3181;.1069,-1.7036,-.0591;-.1408,-1.1682,.7245;2.816,-1.8331,.5754;1.8621,-1.9267,.3564;3.2723,-2.443,-.0174;-2.605,-2.0494,-.6909;-2.7033,-2.0499,-1.651;-1.6361,-2.0419,-.5338;-2.9176,.4952,.4651;-2.3852,1.0974,-.0932;-2.9002,-.3657,-.0031; 0.8830961 0.6127509 0.5166371 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= 1.49D-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 -688.328460037637 -688.328460038 1 6.859578567869e+02 -2.846029796070e+03 8.622809517714e+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. PT65.600S Sat Oct 1 12:42:54 2022 -19.12969 -19.12952 -19.12844 -19.12535 -19.12386 -19.11952 -19.11519 -19.11421 -19.11368 -1.02924 -1.02146 -1.01859 -1.01422 -1.00940 -1.00661 -1.00037 -0.99259 -0.99187 -0.54676 -0.54273 -0.53895 -0.53261 -0.52945 -0.52591 -0.52365 -0.52114 -0.52002 -0.43952 -0.42686 -0.41600 -0.40698 -0.40226 -0.39390 -0.38997 -0.38775 -0.36953 -0.33059 -0.32986 -0.32639 -0.32542 -0.32264 -0.31888 -0.31776 -0.31651 -0.31533 0.00526 0.03740 0.04711 0.05268 0.07210 0.08449 0.09346 0.10552 0.10665 0.11867 0.12029 0.13614 0.13896 0.14519 0.15400 0.15676 0.16347 0.16425 0.16822 0.18364 0.18822 0.19054 0.19991 0.20371 0.20992 0.21824 0.22031 0.23137 0.23613 0.24354 0.24949 0.25455 0.25998 0.26274 0.26829 0.27329 0.27474 0.27841 0.28263 0.28686 0.28808 0.28959 0.29295 0.32689 0.35667 0.36101 0.38373 0.40566 0.41774 0.45736 0.46580 0.47751 0.50071 0.50158 0.51649 0.52027 0.52985 0.53694 0.55282 0.56237 0.57268 0.57573 0.58000 0.59666 0.61206 0.62024 0.63296 0.65391 0.66983 0.67566 0.68837 0.69372 0.91829 0.93255 0.95032 0.95789 0.97539 0.97958 0.99076 0.99864 1.01083 1.02720 1.02904 1.03929 1.04509 1.05697 1.06154 1.06528 1.07546 1.08375 1.08840 1.09138 1.09751 1.10808 1.11703 1.12560 1.13553 1.15631 1.20740 1.23793 1.24738 1.25355 1.26226 1.26970 1.27734 1.29343 1.30101 1.32706 1.33019 1.34239 1.35164 1.37219 1.37677 1.39947 1.40385 1.42289 1.44130 1.44532 1.45677 1.46689 1.49094 1.49389 1.52401 1.53833 1.56359 1.57531 1.59027 1.60397 1.61010 1.62297 1.64322 1.65492 1.66624 1.69001 1.69689 1.71471 1.72565 1.75697 1.76130 1.78275 1.79827 1.80981 1.84647 1.84774 2.02599 2.03184 2.04513 2.05435 2.06207 2.18074 2.21472 2.25139 2.29231 2.30191 2.31768 2.34004 2.35461 2.36479 2.40173 2.44639 2.45882 2.51212 2.53510 2.54701 2.56033 2.58718 2.59524 2.68484 2.69670 2.71297 2.71412 2.72599 2.73866 2.74881 2.76041 2.78957 2.79682 2.82718 2.85006 2.87666 3.06580 3.06913 3.08034 3.08783 3.09568 3.10386 3.11471 3.12181 3.13504 3.14333 3.14593 3.15354 3.16105 3.17069 3.17358 3.20021 3.21134 3.21772 3.29619 3.30159 3.31078 3.32293 3.32851 3.33909 3.35107 3.37158 3.38722 3.68856 3.70001 3.70859 3.71498 3.72935 3.73516 3.74953 3.76095 3.80291 3.90452 3.91640 3.92458 3.92867 3.93759 3.94121 3.94241 3.95619 3.96366 4.99997 5.01455 5.01697 5.03269 5.03490 5.04104 5.05640 5.07396 5.22889 5.33136 5.38025 5.39863 5.41265 5.44026 5.45767 5.46978 5.49310 5.52162 5.65040 5.65277 5.66779 5.68109 5.68929 5.70423 5.71554 5.74962 5.78848 49.86511 49.88592 49.90545 49.91003 49.92023 49.93534 49.94757 49.95466 49.98683 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 -0.766622 0.355685 0.410521 0.388607 0.367756 0.400238 -0.762407 0.384153 -0.742360 0.373023 0.353224 0.395373 -0.730382 0.362258 -0.740917 0.348602 -0.803668 0.402256 -0.736154 0.411417 0.319155 -0.736860 0.317405 0.411360 -0.757611 0.376878 0.399071 0.00000 4.2781 0.9100 -1.7540 4.7124 -60.6726 -61.6573 -60.0607 -4.2595 -1.6769 -4.7855 0.1243 -0.8604 0.7362 -4.2595 -1.6769 -4.7855 132.5907 24.1841 37.9214 13.6389 5.6711 -45.7171 -34.9671 -11.0324 -40.4991 5.1821 -1386.8723 -848.4679 -486.1584 14.9570 -22.0516 -136.3344 -62.5612 -0.9808 -18.8990 -358.8979 -316.0539 -222.4413 24.2715 -7.3307 27.8068 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.32846 RMSD=5.212e-10 Dipole=-0.5618699,-0.3024003,-1.7407364 Quadrupole=3.1394887,-3.2848597,0.145371,2.0052045,-1.7247331,2.6964679 PG=C01 [X(H18O9)] 0 -0.6524608283 0.2816493788 -2.871471954 0 -0.9914408305 0.395346014 -3.7675912682 0 0.3098119848 0.091150958 -2.9581564968 0 -2.0318755136 1.0021466533 0.3408223443 0 -1.6880920622 -1.0347322586 -0.1698485741 0 0.4904318899 -1.1766774168 -0.3083880699 0 1.0864202805 1.6721365069 0.9003471835 0 0.6391272033 1.3788254176 1.7300638076 0 -1.1300315233 2.0623671191 -0.7488906217 0 -0.2927847689 2.0367333208 -0.2430686272 0 1.8068126702 2.2574391768 1.1638835994 0 -0.9677121334 1.499189084 -1.5325750115 0 -1.1850431825 -1.5627100627 -0.821389392 0 -1.1456678373 -0.9914950963 -1.6137272693 0 -2.3418057097 0.290939532 0.9527383754 0 -3.2913364753 0.422836418 1.0632413827 0 1.4166298944 -0.932877527 -0.074582751 0 1.3631335515 0.0010491531 0.2204710631 0 2.0335988397 -0.3217020395 -2.7211832165 0 1.936432512 -0.6073467751 -1.7854221564 0 2.2643742893 -1.123029382 -3.2072431291 0 1.2029573073 -1.7950420875 2.5870174849 0 0.6886542268 -2.6114524287 2.6094172663 0 1.3410648643 -1.6067881093 1.6336285662 0 -0.3569572495 0.5203520382 2.9254343766 0 -1.1283865792 0.3980939272 2.3356880706 0 0.1243319271 -0.3328175537 2.8929211165 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:-.6525,.2816,-2.8715;-.9914,.3953,-3.7676;.3098,.0912,-2.9582;-2.0319,1.0021,.3408;-1.6881,-1.0347,-.1698;.4904,-1.1767,-.3084;1.0864,1.6721,.9003;.6391,1.3788,1.7301;-1.13,2.0624,-.7489;-.2928,2.0367,-.2431;1.8068,2.2574,1.1639;-.9677,1.4992,-1.5326;-1.185,-1.5627,-.8214;-1.1457,-.9915,-1.6137;-2.3418,.2909,.9527;-3.2913,.4228,1.0632;1.4166,-.9329,-.0746;1.3631,.001,.2205;2.0336,-.3217,-2.7212;1.9364,-.6073,-1.7854;2.2644,-1.123,-3.2072;1.203,-1.795,2.587;.6887,-2.6115,2.6094;1.3411,-1.6068,1.6336;-.357,.5204,2.9254;-1.1284,.3981,2.3357;.1243,-.3328,2.8929; 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 CONF19 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 45 609.4793078336 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) -0.0265470217 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964813 0.000000 0.984770 1.562363 0.000000 3.569417 4.281329 4.146887 0.000000 3.178704 3.933726 3.610249 2.127874 0.000000 3.162644 4.078393 2.943006 3.395701 2.187535 0.000000 4.379929 5.266626 4.241543 3.238167 4.021241 3.151505 0.000000 4.903685 5.818092 4.872983 3.034161 3.853684 3.272307 0.987184 0.000000 2.811473 3.451191 3.292370 1.767729 3.199804 3.648473 2.790148 3.121276 0.000000 3.180910 3.950257 3.394130 2.106118 3.374336 3.308127 1.828261 2.279156 0.978517 0.000000 5.122096 5.968003 4.891322 4.121737 4.983131 3.961515 0.964881 1.567167 3.510244 2.537033 0.000000 1.836963 2.492856 2.376325 2.211134 2.965928 3.284064 3.188806 3.638850 0.978610 1.551550 3.942565 0.000000 2.808584 3.542820 3.087980 2.940468 0.977918 1.794271 4.311398 4.300017 3.626219 3.753208 5.242714 3.150912 0.000000 1.856360 2.566368 2.257883 2.929204 1.543010 2.101196 4.289256 4.470442 3.173998 3.431659 5.194982 2.498352 0.977567 0.000000 4.180736 4.910794 4.729280 0.988086 1.856057 3.430147 3.696374 3.267062 2.738958 2.945545 4.595948 3.086225 2.814542 3.108397 0.000000 4.739786 5.350441 5.408320 1.563244 2.493072 4.329155 4.555441 4.099648 3.262380 3.647248 5.419135 3.646372 3.454084 3.710847 0.964996 0.000000 3.684943 4.604486 3.254025 3.976062 3.107853 0.985873 2.801004 3.034012 3.988943 3.430608 3.444439 3.704831 2.779049 2.989611 4.083988 5.029667 0.000000 3.701550 4.648024 3.349818 3.541577 3.245793 1.558313 1.825194 2.168253 3.377065 2.664760 2.485593 3.278786 3.166073 3.262440 3.787721 4.748922 0.980886 0.000000 2.757088 3.280243 1.788308 5.258948 4.568228 2.988968 4.241229 4.964871 4.425187 4.137068 4.668741 3.706252 3.938143 3.432611 5.746059 6.575039 2.785441 3.034307 0.000000 2.944858 3.675164 2.123464 4.781093 3.991230 2.143988 3.623799 4.241052 4.195828 3.786743 4.113661 3.596593 3.403776 3.110690 5.158271 6.041997 1.817453 2.173114 0.983200 0.000000 3.254811 3.635902 2.314431 5.963464 4.985534 3.398987 5.106156 5.768683 5.264242 5.030854 5.544698 4.486304 4.217120 3.766295 6.365662 7.175839 3.250906 3.718200 0.965213 1.547595 0.000000 6.127832 7.070660 5.924896 4.830507 4.066515 3.045232 3.857430 3.335522 5.608095 4.992908 4.337344 5.703929 4.168184 4.879343 4.425780 5.238278 2.805904 2.975255 5.571148 4.589862 5.928884 0.000000 6.341039 7.247744 6.200441 5.060228 3.982372 3.257524 4.629068 4.086323 6.035763 5.541257 5.200572 6.066055 4.047349 4.880978 4.511336 5.238119 3.248295 3.603769 5.955429 4.988788 6.207402 0.965161 0.000000 5.276009 6.214684 5.003096 4.455852 3.571494 2.163331 3.369554 3.068535 5.024482 4.412109 3.920438 5.000239 3.522822 4.136151 4.198633 5.089583 1.837893 2.140711 4.592977 3.611544 4.951824 0.981562 1.545042 0.000000 5.809339 6.724194 5.936787 3.117322 3.710928 3.749078 2.740607 1.777096 4.059079 3.513252 3.286706 4.604888 4.366184 4.848890 2.807808 3.476759 3.775922 3.247340 6.189354 5.359432 6.868902 2.812278 3.316831 3.012767 0.000000 5.230161 6.104816 5.494308 2.271709 2.940064 3.477300 2.930658 2.110147 3.504916 3.167547 3.666836 4.025132 3.716867 4.186781 1.842937 2.509599 3.749400 3.292334 6.007346 5.233314 6.674483 3.210635 3.526178 3.257396 0.978699 0.000000 5.848863 6.792466 5.869349 3.597856 3.627413 3.330842 2.985935 2.132363 4.535761 3.952618 3.539738 4.912619 4.125918 4.728280 3.199253 3.947852 3.291836 2.964471 5.929890 5.024537 6.512774 1.842583 2.364532 2.165469 0.980099 1.553719 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.828,.7642,-.3495;3.7057,1.1341,-.5036;2.9651,-.1491,-.0076;-.4222,2.2338,-.2187;0,.8706,-1.7971;.2683,-1.0442,-.774;-.7469,-.0609,2.0428;-1.6176,.1402,1.6235;.7773,2.0634,1.0686;.3248,1.3288,1.5302;-.9327,-.3651,2.9394;1.5386,1.6458,.6172;.653,.1802,-2.0278;1.4756,.4713,-1.587;-1.0895,2.1016,-.9353;-1.2526,2.9723,-1.3181;.1069,-1.7036,-.0591;-.1408,-1.1682,.7245;2.816,-1.8331,.5754;1.8621,-1.9267,.3564;3.2723,-2.443,-.0174;-2.605,-2.0494,-.6909;-2.7033,-2.0499,-1.651;-1.6361,-2.0419,-.5338;-2.9176,.4952,.4651;-2.3852,1.0974,-.0932;-2.9002,-.3657,-.0031; 0.8830961 0.6127509 0.5166371 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= 1.49D-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 -688.328460037637 -688.328460038 1 6.859578567869e+02 -2.846029796070e+03 8.622809517714e+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 7.8437 158.07 0.0382 0.000 45 46 0.68681 -688.040209422 2 Singlet-A 7.8982 156.98 0.0228 0.000 43 46 -0.43316 44 46 0.52886 3 Singlet-A 7.9261 156.42 0.0396 0.000 42 46 -0.29004 43 46 0.47939 44 46 0.38024 44 47 -0.10690 4 Singlet-A 7.9537 155.88 0.1124 0.000 42 46 0.62174 43 46 0.22449 44 46 0.17789 5 Singlet-A 8.0421 154.17 0.0770 0.000 40 46 0.11314 40 47 0.13477 41 46 0.64685 6 Singlet-A 8.0961 153.14 0.0107 0.000 39 46 -0.16919 40 46 0.63113 41 46 -0.10781 41 47 0.16563 7 Singlet-A 8.1250 152.60 0.0607 0.000 39 46 0.64480 39 48 0.12799 40 46 0.16133 8 Singlet-A 8.2070 151.07 0.1161 0.000 38 46 0.66576 38 49 0.11275 9 Singlet-A 8.2513 150.26 0.1539 0.000 37 46 0.65954 37 47 0.15326 10 Singlet-A 8.8489 140.11 0.0008 0.000 42 47 0.14874 43 47 -0.14668 45 47 0.65987 11 Singlet-A 8.8680 139.81 0.0320 0.000 40 47 0.14360 41 46 -0.17720 41 48 -0.12890 41 49 -0.12025 42 47 -0.22443 43 47 -0.24756 44 46 0.10985 44 47 0.44945 44 48 0.11436 44 49 0.10228 12 Singlet-A 8.9063 139.21 0.0019 0.000 40 46 0.15592 40 47 -0.11583 41 47 -0.33622 43 47 0.47310 45 47 0.15190 13 Singlet-A 8.9614 138.35 0.0034 0.000 41 47 -0.16549 42 47 0.54822 43 47 -0.10126 44 47 0.27931 45 47 -0.10413 14 Singlet-A 8.9687 138.24 0.0326 0.000 40 46 -0.11061 41 47 0.40017 42 46 0.10115 42 48 0.12041 43 47 0.31924 44 47 0.34758 15 Singlet-A 9.0517 136.97 0.0169 0.000 39 47 -0.16456 39 48 0.16224 40 47 -0.14309 43 48 0.17360 44 49 -0.11691 45 48 0.55112 16 Singlet-A 9.0697 136.70 0.0347 0.000 40 47 0.50925 42 47 0.20726 43 47 0.18004 44 47 -0.13445 44 49 0.12328 45 48 0.23768 17 Singlet-A 9.0940 136.34 0.0275 0.000 37 46 0.11159 37 47 -0.18189 39 46 -0.10668 39 47 -0.26686 39 48 0.32749 43 48 0.26055 44 48 0.14651 45 48 -0.30758 18 Singlet-A 9.1102 136.09 0.0050 0.000 37 46 -0.12202 37 47 0.37913 38 47 -0.11642 39 46 -0.12143 39 48 0.22596 41 48 0.20524 42 47 -0.10733 43 48 -0.17739 44 48 0.30295 19 Singlet-A 9.1469 135.55 0.0111 0.000 37 47 -0.26970 38 47 0.14736 39 48 -0.13713 42 48 0.20321 43 48 -0.22085 44 48 0.47001 20 Singlet-A 9.1569 135.40 0.0197 0.000 37 47 0.11876 39 47 0.17880 39 48 -0.21636 42 48 -0.15621 43 48 0.49238 44 48 0.29252 PT3108.900S Sat Oct 1 12:49:27 2022 -19.12969 -19.12952 -19.12844 -19.12535 -19.12386 -19.11952 -19.11519 -19.11421 -19.11368 -1.02924 -1.02146 -1.01859 -1.01422 -1.00940 -1.00661 -1.00037 -0.99259 -0.99187 -0.54676 -0.54273 -0.53895 -0.53261 -0.52945 -0.52591 -0.52365 -0.52114 -0.52002 -0.43952 -0.42686 -0.41600 -0.40698 -0.40226 -0.39390 -0.38997 -0.38775 -0.36953 -0.33059 -0.32986 -0.32639 -0.32542 -0.32264 -0.31888 -0.31776 -0.31651 -0.31533 0.00526 0.03740 0.04711 0.05268 0.07210 0.08449 0.09346 0.10552 0.10665 0.11867 0.12029 0.13614 0.13896 0.14519 0.15400 0.15676 0.16347 0.16425 0.16822 0.18364 0.18822 0.19054 0.19991 0.20371 0.20992 0.21824 0.22031 0.23137 0.23613 0.24354 0.24949 0.25455 0.25998 0.26274 0.26829 0.27329 0.27474 0.27841 0.28263 0.28686 0.28808 0.28959 0.29295 0.32689 0.35667 0.36101 0.38373 0.40566 0.41774 0.45736 0.46580 0.47751 0.50071 0.50158 0.51649 0.52027 0.52985 0.53694 0.55282 0.56237 0.57268 0.57573 0.58000 0.59666 0.61206 0.62024 0.63296 0.65391 0.66983 0.67566 0.68837 0.69372 0.91829 0.93255 0.95032 0.95789 0.97539 0.97958 0.99076 0.99864 1.01083 1.02720 1.02904 1.03929 1.04509 1.05697 1.06154 1.06528 1.07546 1.08375 1.08840 1.09138 1.09751 1.10808 1.11703 1.12560 1.13553 1.15631 1.20740 1.23793 1.24738 1.25355 1.26226 1.26970 1.27734 1.29343 1.30101 1.32706 1.33019 1.34239 1.35164 1.37219 1.37677 1.39947 1.40385 1.42289 1.44130 1.44532 1.45677 1.46689 1.49094 1.49389 1.52401 1.53833 1.56359 1.57531 1.59027 1.60397 1.61010 1.62297 1.64322 1.65492 1.66624 1.69001 1.69689 1.71471 1.72565 1.75697 1.76130 1.78275 1.79827 1.80981 1.84647 1.84774 2.02599 2.03184 2.04513 2.05435 2.06207 2.18074 2.21472 2.25139 2.29231 2.30191 2.31768 2.34004 2.35461 2.36479 2.40173 2.44639 2.45882 2.51212 2.53510 2.54701 2.56033 2.58718 2.59524 2.68484 2.69670 2.71297 2.71412 2.72599 2.73866 2.74881 2.76041 2.78957 2.79682 2.82718 2.85006 2.87666 3.06580 3.06913 3.08034 3.08783 3.09568 3.10386 3.11471 3.12181 3.13504 3.14333 3.14593 3.15354 3.16105 3.17069 3.17358 3.20021 3.21134 3.21772 3.29619 3.30159 3.31078 3.32293 3.32851 3.33909 3.35107 3.37158 3.38722 3.68856 3.70001 3.70859 3.71498 3.72935 3.73516 3.74953 3.76095 3.80291 3.90452 3.91640 3.92458 3.92867 3.93759 3.94121 3.94241 3.95619 3.96366 4.99997 5.01455 5.01697 5.03269 5.03490 5.04104 5.05640 5.07396 5.22889 5.33136 5.38025 5.39863 5.41265 5.44026 5.45767 5.46978 5.49310 5.52162 5.65040 5.65277 5.66779 5.68109 5.68929 5.70423 5.71554 5.74962 5.78848 49.86511 49.88592 49.90545 49.91003 49.92023 49.93534 49.94757 49.95466 49.98683 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 -0.766622 0.355685 0.410521 0.388607 0.367756 0.400238 -0.762407 0.384153 -0.742360 0.373023 0.353224 0.395373 -0.730382 0.362258 -0.740917 0.348602 -0.803668 0.402256 -0.736154 0.411417 0.319155 -0.736860 0.317405 0.411360 -0.757611 0.376878 0.399071 0.00000 4.2781 0.9100 -1.7540 4.7124 -60.6726 -61.6573 -60.0607 -4.2595 -1.6769 -4.7855 0.1243 -0.8604 0.7362 -4.2595 -1.6769 -4.7855 132.5907 24.1841 37.9214 13.6389 5.6711 -45.7171 -34.9671 -11.0324 -40.4991 5.1821 -1386.8723 -848.4679 -486.1584 14.9570 -22.0516 -136.3344 -62.5612 -0.9808 -18.8990 -358.8979 -316.0539 -222.4413 24.2715 -7.3307 27.8068 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.32846 RMSD=5.212e-10 PG=C01 [X(H18O9)] 0 -0.6524608283 0.2816493788 -2.871471954 0 -0.9914408305 0.395346014 -3.7675912682 0 0.3098119848 0.091150958 -2.9581564968 0 -2.0318755136 1.0021466533 0.3408223443 0 -1.6880920622 -1.0347322586 -0.1698485741 0 0.4904318899 -1.1766774168 -0.3083880699 0 1.0864202805 1.6721365069 0.9003471835 0 0.6391272033 1.3788254176 1.7300638076 0 -1.1300315233 2.0623671191 -0.7488906217 0 -0.2927847689 2.0367333208 -0.2430686272 0 1.8068126702 2.2574391768 1.1638835994 0 -0.9677121334 1.499189084 -1.5325750115 0 -1.1850431825 -1.5627100627 -0.821389392 0 -1.1456678373 -0.9914950963 -1.6137272693 0 -2.3418057097 0.290939532 0.9527383754 0 -3.2913364753 0.422836418 1.0632413827 0 1.4166298944 -0.932877527 -0.074582751 0 1.3631335515 0.0010491531 0.2204710631 0 2.0335988397 -0.3217020395 -2.7211832165 0 1.936432512 -0.6073467751 -1.7854221564 0 2.2643742893 -1.123029382 -3.2072431291 0 1.2029573073 -1.7950420875 2.5870174849 0 0.6886542268 -2.6114524287 2.6094172663 0 1.3410648643 -1.6067881093 1.6336285662 0 -0.3569572495 0.5203520382 2.9254343766 0 -1.1283865792 0.3980939272 2.3356880706 0 0.1243319271 -0.3328175537 2.8929211165 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:-.6525,.2816,-2.8715;-.9914,.3953,-3.7676;.3098,.0912,-2.9582;-2.0319,1.0021,.3408;-1.6881,-1.0347,-.1698;.4904,-1.1767,-.3084;1.0864,1.6721,.9003;.6391,1.3788,1.7301;-1.13,2.0624,-.7489;-.2928,2.0367,-.2431;1.8068,2.2574,1.1639;-.9677,1.4992,-1.5326;-1.185,-1.5627,-.8214;-1.1457,-.9915,-1.6137;-2.3418,.2909,.9527;-3.2913,.4228,1.0632;1.4166,-.9329,-.0746;1.3631,.001,.2205;2.0336,-.3217,-2.7212;1.9364,-.6073,-1.7854;2.2644,-1.123,-3.2072;1.203,-1.795,2.587;.6887,-2.6115,2.6094;1.3411,-1.6068,1.6336;-.357,.5204,2.9254;-1.1284,.3981,2.3357;.1243,-.3328,2.8929; 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 CONF19 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 45 609.4793078336 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) -0.0265470217 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964813 0.000000 0.984770 1.562363 0.000000 3.569417 4.281329 4.146887 0.000000 3.178704 3.933726 3.610249 2.127874 0.000000 3.162644 4.078393 2.943006 3.395701 2.187535 0.000000 4.379929 5.266626 4.241543 3.238167 4.021241 3.151505 0.000000 4.903685 5.818092 4.872983 3.034161 3.853684 3.272307 0.987184 0.000000 2.811473 3.451191 3.292370 1.767729 3.199804 3.648473 2.790148 3.121276 0.000000 3.180910 3.950257 3.394130 2.106118 3.374336 3.308127 1.828261 2.279156 0.978517 0.000000 5.122096 5.968003 4.891322 4.121737 4.983131 3.961515 0.964881 1.567167 3.510244 2.537033 0.000000 1.836963 2.492856 2.376325 2.211134 2.965928 3.284064 3.188806 3.638850 0.978610 1.551550 3.942565 0.000000 2.808584 3.542820 3.087980 2.940468 0.977918 1.794271 4.311398 4.300017 3.626219 3.753208 5.242714 3.150912 0.000000 1.856360 2.566368 2.257883 2.929204 1.543010 2.101196 4.289256 4.470442 3.173998 3.431659 5.194982 2.498352 0.977567 0.000000 4.180736 4.910794 4.729280 0.988086 1.856057 3.430147 3.696374 3.267062 2.738958 2.945545 4.595948 3.086225 2.814542 3.108397 0.000000 4.739786 5.350441 5.408320 1.563244 2.493072 4.329155 4.555441 4.099648 3.262380 3.647248 5.419135 3.646372 3.454084 3.710847 0.964996 0.000000 3.684943 4.604486 3.254025 3.976062 3.107853 0.985873 2.801004 3.034012 3.988943 3.430608 3.444439 3.704831 2.779049 2.989611 4.083988 5.029667 0.000000 3.701550 4.648024 3.349818 3.541577 3.245793 1.558313 1.825194 2.168253 3.377065 2.664760 2.485593 3.278786 3.166073 3.262440 3.787721 4.748922 0.980886 0.000000 2.757088 3.280243 1.788308 5.258948 4.568228 2.988968 4.241229 4.964871 4.425187 4.137068 4.668741 3.706252 3.938143 3.432611 5.746059 6.575039 2.785441 3.034307 0.000000 2.944858 3.675164 2.123464 4.781093 3.991230 2.143988 3.623799 4.241052 4.195828 3.786743 4.113661 3.596593 3.403776 3.110690 5.158271 6.041997 1.817453 2.173114 0.983200 0.000000 3.254811 3.635902 2.314431 5.963464 4.985534 3.398987 5.106156 5.768683 5.264242 5.030854 5.544698 4.486304 4.217120 3.766295 6.365662 7.175839 3.250906 3.718200 0.965213 1.547595 0.000000 6.127832 7.070660 5.924896 4.830507 4.066515 3.045232 3.857430 3.335522 5.608095 4.992908 4.337344 5.703929 4.168184 4.879343 4.425780 5.238278 2.805904 2.975255 5.571148 4.589862 5.928884 0.000000 6.341039 7.247744 6.200441 5.060228 3.982372 3.257524 4.629068 4.086323 6.035763 5.541257 5.200572 6.066055 4.047349 4.880978 4.511336 5.238119 3.248295 3.603769 5.955429 4.988788 6.207402 0.965161 0.000000 5.276009 6.214684 5.003096 4.455852 3.571494 2.163331 3.369554 3.068535 5.024482 4.412109 3.920438 5.000239 3.522822 4.136151 4.198633 5.089583 1.837893 2.140711 4.592977 3.611544 4.951824 0.981562 1.545042 0.000000 5.809339 6.724194 5.936787 3.117322 3.710928 3.749078 2.740607 1.777096 4.059079 3.513252 3.286706 4.604888 4.366184 4.848890 2.807808 3.476759 3.775922 3.247340 6.189354 5.359432 6.868902 2.812278 3.316831 3.012767 0.000000 5.230161 6.104816 5.494308 2.271709 2.940064 3.477300 2.930658 2.110147 3.504916 3.167547 3.666836 4.025132 3.716867 4.186781 1.842937 2.509599 3.749400 3.292334 6.007346 5.233314 6.674483 3.210635 3.526178 3.257396 0.978699 0.000000 5.848863 6.792466 5.869349 3.597856 3.627413 3.330842 2.985935 2.132363 4.535761 3.952618 3.539738 4.912619 4.125918 4.728280 3.199253 3.947852 3.291836 2.964471 5.929890 5.024537 6.512774 1.842583 2.364532 2.165469 0.980099 1.553719 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.828,.7642,-.3495;3.7057,1.1341,-.5036;2.9651,-.1491,-.0076;-.4222,2.2338,-.2187;0,.8706,-1.7971;.2683,-1.0442,-.774;-.7469,-.0609,2.0428;-1.6176,.1402,1.6235;.7773,2.0634,1.0686;.3248,1.3288,1.5302;-.9327,-.3651,2.9394;1.5386,1.6458,.6172;.653,.1802,-2.0278;1.4756,.4713,-1.587;-1.0895,2.1016,-.9353;-1.2526,2.9723,-1.3181;.1069,-1.7036,-.0591;-.1408,-1.1682,.7245;2.816,-1.8331,.5754;1.8621,-1.9267,.3564;3.2723,-2.443,-.0174;-2.605,-2.0494,-.6909;-2.7033,-2.0499,-1.651;-1.6361,-2.0419,-.5338;-2.9176,.4952,.4651;-2.3852,1.0974,-.0932;-2.9002,-.3657,-.0031; 0.8830961 0.6127509 0.5166371 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= 9.03D-05 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 -688.335508390866 -688.353109272953 -0.017600882087 -688.353189084380 -0.000079811427 -688.353204250602 -0.000015166222 -688.353212166980 -0.000007916378 -688.353212225185 -0.000000058205 -688.353212241117 -0.000000015932 -688.353212241416 -0.000000000299 -688.353212241 8 6.858951491489e+02 -2.846238266489e+03 8.625273776247e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967576 LenY= 11323645520 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT920.400S Sat Oct 1 12:51:23 2022 -19.12928 -19.12921 -19.12802 -19.12514 -19.12361 -19.11917 -19.11502 -19.11416 -19.11356 -1.02818 -1.02047 -1.01751 -1.01314 -1.00829 -1.00543 -0.99926 -0.99142 -0.99072 -0.54564 -0.54162 -0.53776 -0.53140 -0.52825 -0.52480 -0.52250 -0.51997 -0.51888 -0.43958 -0.42689 -0.41608 -0.40716 -0.40242 -0.39417 -0.39002 -0.38789 -0.36976 -0.33088 -0.33005 -0.32651 -0.32554 -0.32285 -0.31899 -0.31791 -0.31673 -0.31551 0.00432 0.03575 0.04549 0.05074 0.07013 0.08330 0.09191 0.10439 0.10585 0.11729 0.11948 0.13449 0.13764 0.14372 0.15206 0.15467 0.16166 0.16281 0.16668 0.18129 0.18569 0.18804 0.19795 0.20051 0.20599 0.21333 0.21672 0.22580 0.23227 0.23980 0.24515 0.25208 0.25566 0.25848 0.26508 0.27043 0.27321 0.27518 0.27868 0.28232 0.28487 0.28599 0.28921 0.31574 0.34210 0.35139 0.35746 0.37776 0.40022 0.43590 0.45138 0.45874 0.47295 0.48154 0.49183 0.49310 0.49807 0.50934 0.52165 0.52404 0.53322 0.53822 0.54658 0.55088 0.55782 0.56601 0.56988 0.57519 0.58352 0.59377 0.61307 0.61847 0.63247 0.65297 0.65852 0.66738 0.67749 0.68847 0.69537 0.70905 0.71166 0.71906 0.73402 0.73762 0.74263 0.75181 0.76762 0.78564 0.79243 0.81001 0.82903 0.83886 0.84917 0.85364 0.85677 0.86517 0.87166 0.87618 0.87914 0.88561 0.90515 0.91325 0.91673 0.91939 0.92891 0.94390 0.95055 0.95571 0.96285 0.97150 0.97460 0.98419 0.98944 0.99503 1.00490 1.01776 1.02168 1.03046 1.04200 1.04735 1.05040 1.05602 1.06368 1.07063 1.07878 1.08509 1.09385 1.09653 1.11182 1.11737 1.12019 1.13208 1.14760 1.15841 1.17369 1.17988 1.18570 1.19553 1.20859 1.21659 1.22474 1.23035 1.24268 1.25860 1.26142 1.28651 1.29162 1.30038 1.31065 1.31286 1.32090 1.32985 1.35628 1.37087 1.37473 1.38343 1.38995 1.39461 1.42072 1.42823 1.44026 1.45483 1.46966 1.49492 1.49694 1.51889 1.52404 1.54048 1.54691 1.55906 1.56375 1.56807 1.58580 1.60442 1.61087 1.62995 1.64381 1.65211 1.67509 1.69870 1.72365 1.76023 1.77951 1.79437 1.81454 1.83816 1.86825 1.91278 1.92009 1.94259 1.97305 1.99904 2.02365 2.08629 2.10458 2.12680 2.18196 2.18632 2.20141 2.20914 2.23819 2.24662 2.28541 2.30614 2.33207 2.35870 2.37505 2.70037 2.71699 2.72890 2.73047 2.74076 2.75221 2.76236 2.77252 2.79373 2.81382 2.84426 2.85326 2.87593 2.88024 2.95427 2.97029 3.01134 3.03896 3.11008 3.12585 3.13690 3.14403 3.16299 3.17436 3.18646 3.21470 3.22821 3.24472 3.25638 3.27693 3.28389 3.28996 3.30085 3.30210 3.33240 3.34927 3.35680 3.38159 3.38955 3.40432 3.40670 3.41687 3.44078 3.44300 3.44834 3.46167 3.47256 3.47850 3.49191 3.49526 3.50360 3.50662 3.51751 3.53084 3.53392 3.55311 3.56093 3.57644 3.57913 3.59923 3.60304 3.62508 3.81392 3.81657 3.82952 3.83521 3.84243 3.85312 3.87288 3.92509 3.96010 3.98694 4.01512 4.03161 4.04155 4.05378 4.06636 4.12344 4.13726 4.15216 4.15573 4.16401 4.17568 4.19002 4.20428 4.22150 4.23907 4.24701 4.25328 4.27369 4.32583 4.34851 4.35723 4.36125 4.37518 4.39121 4.39885 4.41904 4.44455 4.63589 4.63870 4.64849 4.65756 4.66257 4.71455 4.74321 4.77504 4.79927 4.84444 4.85763 4.86519 4.87956 4.88692 4.89476 4.91592 4.92607 4.93761 5.02077 5.02149 5.04595 5.05181 5.05631 5.06479 5.14151 5.16213 5.16487 5.17877 5.18428 5.20140 5.21602 5.21783 5.24931 5.25572 5.26361 5.27311 5.28127 5.28867 5.29996 5.30225 5.30494 5.31538 5.31607 5.34173 5.34964 5.35639 5.37031 5.37672 5.39024 5.39921 5.40146 5.40309 5.41474 5.43130 5.43646 5.45488 5.45744 5.47066 5.48310 5.52788 5.55243 5.56819 5.56877 5.57718 5.58869 5.58996 5.59646 5.60250 5.60558 5.61813 5.62860 5.64037 5.65665 5.66967 5.69831 5.71288 5.73203 5.73808 5.74742 5.76448 5.77379 5.79742 5.81653 5.84870 5.87257 5.88194 5.89299 5.91319 5.94846 5.96839 6.92560 6.94683 6.95034 6.96902 6.97360 6.98292 6.99887 7.00939 7.01704 7.03376 7.04004 7.04627 7.05616 7.07178 7.10003 7.11468 7.13126 7.18099 14.35646 14.36184 14.36481 14.36993 14.37466 14.37941 14.38535 14.38947 14.39226 14.39306 14.40044 14.40354 14.41329 14.41888 14.42888 14.43271 14.44596 14.45772 14.46249 14.46796 14.47177 14.47268 14.49416 14.50624 14.52143 14.52407 14.53428 14.66932 14.67479 14.67511 14.68172 14.68800 14.70929 14.71602 14.72508 14.81281 15.05601 15.05972 15.06595 15.06883 15.07080 15.07619 15.08031 15.08190 15.08986 50.00779 50.01803 50.03032 50.03278 50.04679 50.05812 50.07226 50.08978 50.10513 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 -0.724953 0.306915 0.444135 0.452111 0.385072 0.465454 -0.739924 0.431859 -0.831724 0.401883 0.312216 0.420069 -0.792271 0.382026 -0.745259 0.304852 -0.887292 0.433761 -0.787493 0.485456 0.291936 -0.765764 0.289209 0.465145 -0.853815 0.418273 0.438122 -0.00000 4.1133 0.8746 -1.6131 4.5041 -59.6658 -60.9693 -59.4166 -4.0727 -1.6524 -4.7009 0.3514 -0.9520 0.6006 -4.0727 -1.6524 -4.7009 128.1504 24.4263 36.9373 12.9709 5.0827 -43.5928 -34.1256 -10.9771 -39.0412 5.0346 -1367.8707 -842.3201 -480.8842 16.2502 -23.1160 -131.3209 -60.7016 -0.7109 -18.3289 -353.9946 -313.8786 -221.1588 22.7796 -6.6742 26.0685 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3532122 RMSD=8.997e-09 Dipole=-0.5248406,-0.2664696,-1.6714308 Quadrupole=2.993192,-3.3094772,0.3162852,1.9641257,-1.6387219,2.5938302 PG=C01 [X(H18O9)] 0 -0.6524608283 0.2816493788 -2.871471954 0 -0.9914408305 0.395346014 -3.7675912682 0 0.3098119848 0.091150958 -2.9581564968 0 -2.0318755136 1.0021466533 0.3408223443 0 -1.6880920622 -1.0347322586 -0.1698485741 0 0.4904318899 -1.1766774168 -0.3083880699 0 1.0864202805 1.6721365069 0.9003471835 0 0.6391272033 1.3788254176 1.7300638076 0 -1.1300315233 2.0623671191 -0.7488906217 0 -0.2927847689 2.0367333208 -0.2430686272 0 1.8068126702 2.2574391768 1.1638835994 0 -0.9677121334 1.499189084 -1.5325750115 0 -1.1850431825 -1.5627100627 -0.821389392 0 -1.1456678373 -0.9914950963 -1.6137272693 0 -2.3418057097 0.290939532 0.9527383754 0 -3.2913364753 0.422836418 1.0632413827 0 1.4166298944 -0.932877527 -0.074582751 0 1.3631335515 0.0010491531 0.2204710631 0 2.0335988397 -0.3217020395 -2.7211832165 0 1.936432512 -0.6073467751 -1.7854221564 0 2.2643742893 -1.123029382 -3.2072431291 0 1.2029573073 -1.7950420875 2.5870174849 0 0.6886542268 -2.6114524287 2.6094172663 0 1.3410648643 -1.6067881093 1.6336285662 0 -0.3569572495 0.5203520382 2.9254343766 0 -1.1283865792 0.3980939272 2.3356880706 0 0.1243319271 -0.3328175537 2.8929211165