Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF31 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1796,-.5077,1.6707;1.759,-1.2314,1.171;2.2498,.2069,1.0141;-1.9756,.4694,-1.5122;-2.008,-.6599,.3201;1.5232,.1666,-1.5914;1.9182,1.462,-.3746;2.4885,2.2132,-.5674;-.449,2.2071,.7077;-.5512,3.099,1.0549;1.0794,1.8391,-.0266;-.4026,1.6098,1.4971;-1.6894,-1.3646,.9451;-2.4348,-1.9548,1.0933;-2.3886,.6483,-.6368;-1.8058,1.309,-.2213;1.2334,-.6107,-2.1059;1.0358,-1.279,-1.4222;-1.169,.1572,-3.0246;-1.5786,-.6338,-3.3904;-.2812,-.142,-2.7102;.6826,-2.2691,.0613;.7171,-3.2305,.0561;-.2233,-2.0287,.3643;-.2612,.3807,2.6696;.6375,.0679,2.432;-.8477,-.2701,2.2452; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211466/Gau-25958.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211466/" 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 CONF31 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 2 3 4 4 5 5 6 6 7 7 9 9 9 9 12 13 13 13 15 17 17 18 19 19 22 22 25 25 2 3 26 22 7 15 19 13 15 7 17 8 11 10 11 12 16 25 14 24 27 16 18 21 22 20 21 23 24 26 27 0.9748 0.9729 1.8135 1.862 1.901 0.9844 1.7422 0.9943 1.6649 1.8207 0.9762 0.9626 0.9833 0.9626 1.7351 0.991 1.8737 1.7045 0.9622 1.7111 1.8965 0.974 0.9762 1.6967 1.8182 0.9629 0.9882 0.962 0.9851 0.9808 0.9736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 3 3 3 6 6 8 10 10 10 11 11 12 5 5 5 14 14 24 4 4 5 6 6 18 4 4 20 2 2 2 18 18 23 12 12 26 13 1 1 1 3 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 27 3 26 26 7 6 8 11 8 11 11 11 12 16 12 16 16 14 24 27 24 27 27 5 16 16 18 21 21 20 21 21 18 23 24 23 24 24 26 27 27 25 103.325 94.8173 96.4102 164.8612 93.2258 123.9373 98.2504 123.3574 108.9185 106.0811 116.2786 106.0342 123.0965 99.6765 109.0472 98.0451 106.4585 109.6503 99.4392 118.5549 126.3128 94.3803 105.8059 104.571 98.6866 103.651 103.4608 104.944 106.2614 101.1922 104.7338 94.0425 122.6506 102.2591 122.1943 107.2593 106.1709 98.0154 97.5903 103.484 162.196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 13 7 7 9 9 17 17 13 1 1 15 13 7 7 9 9 17 17 13 1 2 4 5 6 11 12 16 18 21 24 26 2 4 5 6 11 12 16 18 21 24 26 22 19 15 17 9 25 15 22 19 22 25 22 19 15 17 9 25 15 22 19 22 25 6 1 3 2 19 3 6 3 5 7 4 6 1 3 2 19 3 6 3 5 7 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.0305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.3266 173.4005 170.7383 178.0061 173.8826 171.3772 170.5215 178.1752 171.2605 169.1284 190.705 180.7547 183.7125 174.9168 169.4344 187.426 168.4962 175.5449 178.0288 177.0346 180.0046 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3 3 3 26 26 26 2 26 2 2 3 3 1 1 1 3 3 3 6 6 6 8 8 8 3 3 8 8 11 11 10 10 11 11 12 12 10 10 11 11 16 16 14 14 24 24 27 27 5 5 5 14 14 14 27 27 27 5 5 16 16 5 14 24 6 6 18 18 6 6 6 21 21 21 12 26 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 13 13 13 17 17 17 17 17 17 17 17 17 17 25 25 22 22 22 22 22 22 3 3 25 25 25 25 7 7 7 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 15 15 15 15 15 15 25 25 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 19 19 19 19 27 27 27 19 19 19 19 22 22 22 22 22 22 27 27 18 23 24 18 23 24 7 7 12 27 12 27 6 8 11 10 12 16 10 12 16 10 12 16 18 21 18 21 18 21 4 5 4 5 4 5 26 27 26 27 26 27 4 16 4 16 4 16 2 18 23 2 18 23 2 18 23 20 21 20 21 25 25 25 4 20 4 20 2 23 24 2 23 24 13 13 13.2269 146.7892 -94.4897 109.5903 -116.8473 1.8738 44.2817 -52.2328 -98.3312 -0.1097 5.2199 103.4415 -57.1413 168.2919 52.5106 113.4512 0.9455 -99.6288 -152.5035 94.9908 -5.5835 -15.0479 -127.5536 131.8721 20.5832 127.8946 155.2651 -97.4235 -78.1561 29.1552 120.4385 -133.2427 -23.8527 82.4661 -125.359 -19.0402 -118.5895 137.2078 2.8637 -101.339 112.6434 8.4407 -106.2421 146.6685 25.4594 -81.63 121.7978 14.7084 97.6259 1.4604 -132.8681 -138.4992 125.3354 -8.9931 -2.866 -99.0315 126.64 63.9881 -44.9758 166.9089 57.945 -57.3152 -175.9098 53.4554 -58.7121 -168.8692 49.2813 -60.8758 -20.1244 -152.7631 82.9376 -126.2234 101.1379 -23.1613 43.9993 -56.1732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 616.5694233762 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.10D-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) 0.00025 0.00216 0.00238 0.00374 0.00479 0.00521 0.00576 0.00641 0.00874 0.00996 0.01099 0.01251 0.01503 0.01730 0.01860 0.01939 0.02611 0.02914 0.03236 0.03367 0.03522 0.03646 0.03874 0.03964 0.04089 0.04359 0.04406 0.04459 0.04761 0.04826 0.04908 0.05238 0.05302 0.05526 0.05582 0.05703 0.05886 0.06082 0.06226 0.06288 0.06464 0.06600 0.06781 0.06960 0.07094 0.07246 0.07362 0.07728 0.07943 0.08200 0.08286 0.08626 0.09313 0.09604 0.10176 0.11068 0.14144 0.37727 0.39773 0.41895 0.46718 0.46881 0.47201 0.48445 0.48785 0.49166 0.49732 0.50838 0.51706 0.53586 0.54895 0.54921 0.54965 0.55024 0.59612 -3.03196534e-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 D73 D74 D75 D76 1.84787 1.84671 3.49722 3.49439 3.51791 1.85708 3.38967 1.87220 3.27179 3.44997 1.84958 1.82326 1.85872 1.82393 3.37135 1.86947 3.48943 3.31787 1.82315 3.33780 3.50284 1.84902 1.85009 3.30254 3.44537 1.82349 1.86696 1.82317 1.86037 1.85400 1.84828 1.81709 1.62506 1.68016 2.92308 1.48935 2.19770 1.76835 2.17893 1.91815 1.85867 2.06877 1.85556 2.11245 1.73274 1.89584 1.71830 1.86207 1.92247 1.75167 2.09937 2.20188 1.58850 1.86223 1.83283 1.72718 1.82020 1.83590 1.82980 1.93047 1.75101 1.83632 1.48298 2.19808 1.83625 2.14424 1.90465 1.85777 1.71608 1.70993 1.81228 2.89266 3.04009 3.08185 2.98139 3.02396 3.06687 3.00851 3.05188 3.03884 3.09514 2.95591 2.95488 3.33904 3.14384 3.20381 3.06069 2.91692 3.29370 2.95893 3.06861 3.07613 3.10808 3.13720 0.28364 2.52309 -1.60641 1.95559 -2.08815 0.06554 0.94443 -0.71033 -1.75497 -0.03189 0.06379 1.78687 -1.19278 2.81373 0.71642 2.06261 0.08236 -1.67191 -2.71544 1.58750 -0.16677 -0.25902 -2.23927 2.28965 0.40315 2.29205 2.68872 -1.70556 -1.33769 0.55121 2.15816 -2.24211 -0.37273 1.51018 -2.14214 -0.25923 -2.15224 2.30615 0.01287 -1.81193 1.91807 0.09327 -1.89826 2.50812 0.45627 -1.42053 2.07238 0.19558 1.63133 0.10765 -2.27677 -2.45277 2.30673 -0.07770 -0.11911 -1.64279 2.25597 1.08806 -0.83710 2.89377 0.96862 -0.85030 -2.93918 1.08178 -1.00132 -3.00281 0.90217 -1.09933 -0.40485 -2.67031 1.40744 -2.30212 1.71561 -0.48983 0.68873 -1.06818 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 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0.00007 -0.00044 -0.00026 -0.00054 -0.00004 -0.00011 0.00008 0.00002 0.00023 0.00038 0.00021 0.00045 0.00009 0.00044 -0.00006 -0.00028 -0.00040 0.00002 -0.00007 -0.00002 0.00010 -0.00006 -0.00056 0.00051 -0.00091 -0.00129 0.00005 -0.00013 -0.00052 0.00082 0.00415 0.00403 -0.00022 -0.00003 -0.00024 -0.00005 -0.00365 -0.00366 -0.00393 -0.00029 -0.00002 -0.00017 -0.00030 -0.00003 -0.00018 -0.00013 0.00014 -0.00000 0.00018 0.00044 -0.00030 -0.00003 -0.00027 -0.00000 0.00037 -0.00009 0.00024 -0.00023 0.00036 -0.00010 0.00006 -0.00008 -0.00021 -0.00034 0.00011 -0.00003 0.00002 0.00015 0.00079 0.00092 0.00024 0.00037 -0.00051 -0.00047 0.00096 0.00045 0.00049 0.00192 -0.00028 -0.00023 0.00119 -0.00030 -0.00028 -0.00072 -0.00069 0.00061 0.00074 0.00091 -0.00001 -0.00014 0.00035 0.00022 0.00025 -0.00071 0.00089 -0.00058 -0.00154 0.00006 -0.00085 -0.00125 -0.00000 0.00001 -0.00005 0.00001 0.00007 0.00005 -0.00053 0.00005 -0.00038 -0.00011 0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00006 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0.00016 -0.00002 -0.00004 -0.00027 -0.00033 -0.00043 -0.00015 0.00001 -0.00017 -0.00001 -0.00010 -0.00079 0.00055 -0.00092 -0.00147 0.00010 -0.00003 -0.00058 0.00099 0.00400 0.00403 -0.00028 -0.00013 -0.00020 -0.00005 -0.00378 -0.00380 -0.00424 -0.00012 0.00008 -0.00028 -0.00049 -0.00029 -0.00065 -0.00005 0.00015 -0.00021 0.00021 0.00061 -0.00019 0.00021 -0.00034 0.00005 0.00024 -0.00028 0.00050 -0.00002 0.00038 -0.00014 0.00014 0.00008 -0.00011 -0.00016 0.00017 0.00011 -0.00043 -0.00027 0.00020 0.00036 -0.00014 0.00002 -0.00070 -0.00055 0.00087 0.00032 0.00047 0.00189 -0.00044 -0.00028 0.00114 -0.00011 -0.00019 -0.00027 -0.00035 0.00075 0.00094 0.00115 0.00028 0.00023 0.00062 0.00057 0.00053 -0.00050 0.00108 -0.00030 -0.00133 0.00025 -0.00088 -0.00137 1.84785 1.84673 3.49528 3.49443 3.51754 1.85709 3.38927 1.87215 3.27202 3.44900 1.84962 1.82325 1.85880 1.82393 3.37027 1.86949 3.48921 3.31763 1.82313 3.33729 3.50414 1.84902 1.85013 3.30219 3.44460 1.82348 1.86696 1.82316 1.86038 1.85412 1.84820 1.81715 1.62479 1.68107 2.92238 1.48890 2.19743 1.76892 2.17934 1.91779 1.85872 2.06859 1.85556 2.11222 1.73274 1.89607 1.71861 1.86213 1.92295 1.75157 2.09960 2.20160 1.58812 1.86180 1.83275 1.72719 1.82023 1.83659 1.83000 1.93048 1.75113 1.83638 1.48285 2.19918 1.83677 2.14357 1.90371 1.85781 1.71652 1.71002 1.81227 2.89225 3.03987 3.08179 2.98145 3.02445 3.06736 3.00840 3.05159 3.03890 3.09504 2.95607 2.95486 3.33900 3.14357 3.20348 3.06026 2.91677 3.29371 2.95876 3.06860 3.07603 3.10729 3.13774 0.28272 2.52162 -1.60630 1.95556 -2.08873 0.06654 0.94843 -0.70630 -1.75525 -0.03201 0.06359 1.78682 -1.19656 2.80994 0.71218 2.06249 0.08244 -1.67219 -2.71593 1.58721 -0.16742 -0.25907 -2.23911 2.28944 0.40336 2.29266 2.68853 -1.70535 -1.33804 0.55126 2.15840 -2.24240 -0.37223 1.51016 -2.14175 -0.25937 -2.15210 2.30623 0.01276 -1.81209 1.91824 0.09338 -1.89869 2.50785 0.45647 -1.42017 2.07224 0.19559 1.63063 0.10710 -2.27590 -2.45246 2.30720 -0.07580 -0.11955 -1.64308 2.25711 1.08795 -0.83729 2.89351 0.96827 -0.84955 -2.93824 1.08293 -1.00104 -3.00258 0.90279 -1.09876 -0.40432 -2.67080 1.40852 -2.30242 1.71428 -0.48958 0.68785 -1.06955 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.001796 0.000469 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.508124e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 4 5 5 6 6 7 7 9 9 9 9 12 13 13 13 15 17 17 18 19 19 22 22 25 25 2 3 26 22 7 15 19 13 15 7 17 8 11 10 11 12 16 25 14 24 27 16 18 21 22 20 21 23 24 26 27 0.9779 0.9772 1.8507 1.8491 1.8616 0.9827 1.7937 0.9907 1.7314 1.8256 0.9788 0.9648 0.9836 0.9652 1.784 0.9893 1.8465 1.7557 0.9648 1.7663 1.8536 0.9785 0.979 1.7476 1.8232 0.9649 0.988 0.9648 0.9845 0.9811 0.9781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 3 3 3 6 6 8 10 10 10 11 11 12 5 5 5 14 14 24 4 4 5 6 6 18 4 4 20 2 2 2 18 18 23 12 12 26 13 1 1 1 3 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 27 3 26 26 7 6 8 11 8 11 11 11 12 16 12 16 16 14 24 27 24 27 27 5 16 16 18 21 21 20 21 21 18 23 24 23 24 24 26 27 27 25 104.1117 93.1093 96.2659 167.4801 85.3337 125.9191 101.3188 124.8432 109.9021 106.4937 118.5319 106.3159 121.0346 99.2786 108.6234 98.4513 106.6887 110.1494 100.3631 120.2848 126.1584 91.0143 106.6982 105.0135 98.9599 104.2898 105.1893 104.8399 110.6078 100.3256 105.2133 84.9684 125.9408 105.2091 122.8558 109.1283 106.4426 98.3241 97.9719 103.8359 165.7374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 13 7 7 9 9 17 17 13 1 1 15 13 7 7 9 9 17 17 13 2 4 5 6 11 12 16 18 21 24 26 2 4 5 6 11 12 16 18 21 24 22 19 15 17 9 25 15 22 19 22 25 22 19 15 17 9 25 15 22 19 22 6 1 3 2 19 3 6 3 5 7 4 6 1 3 2 19 3 6 3 5 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.1845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.5769 170.8209 173.26 175.7188 172.3748 174.86 174.1129 177.3387 169.3613 169.302 191.3131 180.1289 183.565 175.3644 167.1272 188.7151 169.5344 175.8184 176.249 178.0801 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3 3 3 26 26 26 2 26 2 2 3 3 1 1 1 3 3 3 6 6 6 8 8 8 3 3 8 8 11 11 10 10 11 11 12 12 10 10 11 11 16 16 14 14 24 24 27 27 5 5 5 14 14 14 27 27 27 5 5 16 16 5 14 24 6 6 18 18 6 6 6 21 21 21 12 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 13 13 13 17 17 17 17 17 17 17 17 17 17 25 22 22 22 22 22 22 3 3 25 25 25 25 7 7 7 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 15 15 15 15 15 15 25 25 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 19 19 19 19 27 27 27 19 19 19 19 22 22 22 22 22 22 27 18 23 24 18 23 24 7 7 12 27 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0264479782 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1796,-.5077,1.6707;1.759,-1.2314,1.171;2.2498,.2069,1.0141;-1.9756,.4694,-1.5122;-2.008,-.6599,.3201;1.5232,.1666,-1.5914;1.9182,1.462,-.3746;2.4885,2.2132,-.5674;-.449,2.2071,.7077;-.5512,3.099,1.0549;1.0794,1.8391,-.0266;-.4026,1.6097,1.4971;-1.6894,-1.3646,.9451;-2.4348,-1.9548,1.0933;-2.3886,.6483,-.6368;-1.8058,1.309,-.2213;1.2334,-.6107,-2.1059;1.0358,-1.2789,-1.4222;-1.169,.1572,-3.0246;-1.5786,-.6338,-3.3904;-.2812,-.142,-2.7102;.6826,-2.2691,.0613;.7171,-3.2305,.0561;-.2233,-2.0287,.3643;-.2612,.3808,2.6696;.6375,.0679,2.432;-.8477,-.2701,2.2452; 0.000000 0.974818 0.000000 0.972949 1.527772 0.000000 5.324567 4.903066 4.930033 0.000000 4.402610 3.904011 4.400211 2.152654 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0.6600063 0.6135842 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.31D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 -2.52397369e-01 4.80820002e-01 6.31983938e-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 0.001413097 -0.000103196 0.003010927 -0.001387427 -0.002517583 -0.001899780 0.000513770 0.002757020 -0.002652024 0.000110965 0.000299291 -0.001132639 -0.000667113 0.000088692 0.000164903 0.001466556 0.002426164 0.002054381 0.001733632 -0.002703557 -0.000369600 0.001567352 0.001565382 -0.000610542 -0.001405248 -0.000822959 -0.001638345 -0.000432809 0.002645226 0.000575891 -0.001641810 0.001106834 0.000722104 -0.000262090 0.000017596 0.000615024 0.001201464 0.000738598 0.001562630 -0.001921110 -0.001688142 0.000556223 -0.002413936 0.000081987 -0.000539153 0.002148967 0.002318442 0.001522298 0.000898805 -0.000244856 -0.002896167 -0.000197892 -0.002278992 0.002362347 -0.001895450 0.001657114 -0.000967679 -0.001283742 -0.001521907 -0.001557596 0.001781741 -0.000663986 0.000148008 0.002628721 0.001390402 -0.000717917 0.000313139 -0.002917148 -0.000214795 -0.001695803 0.000304165 0.001029214 -0.000296533 0.001117615 0.002387802 0.001705910 -0.000683898 0.000008577 -0.001983156 -0.002368303 -0.001524092 0.003010927 0.001558918 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.330578007602 -688.330578632160 -0.000000624559 -688.330578628836 0.000000003324 -688.330578641248 -0.000000012412 -688.330578641519 -0.000000000271 -688.330578641548 -0.000000000030 -688.330578642 6 6.859647451695e+02 -2.852235767678e+03 8.654971383671e+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) PT9745.200S Sat Oct 1 02:46:04 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 -0.726171 0.361746 0.364331 0.424625 0.422502 0.374344 -0.763039 0.353535 -0.759836 0.344345 0.412706 0.416714 -0.783822 0.350884 -0.765761 0.355148 -0.750577 0.375513 -0.770922 0.314638 0.436775 -0.755038 0.350606 0.416269 -0.753575 0.389685 0.364375 -0.00000 -19.13033 -19.12994 -19.12949 -19.12891 -19.12021 -19.11486 -19.11328 -19.11324 -19.11289 -1.02956 -1.02248 -1.01764 -1.01337 -1.00969 -1.00484 -0.99811 -0.99238 -0.98995 -0.54734 -0.54539 -0.53693 -0.53366 -0.52884 -0.52571 -0.52198 -0.52064 -0.51983 -0.44711 -0.43198 -0.41696 -0.40831 -0.39911 -0.39356 -0.38637 -0.38107 -0.36558 -0.33250 -0.33137 -0.32712 -0.32494 -0.32156 -0.31931 -0.31695 -0.31461 -0.31260 0.00457 0.04207 0.04787 0.05066 0.07615 0.08171 0.09987 0.10093 0.10478 0.11642 0.12578 0.13262 0.14058 0.14143 0.14441 0.15145 0.15794 0.17362 0.17889 0.18136 0.19265 0.19915 0.20437 0.21087 0.21438 0.22326 0.22861 0.23539 0.23665 0.24207 0.25467 0.25770 0.26075 0.26301 0.26931 0.27027 0.27328 0.28021 0.28288 0.28853 0.29424 0.29921 0.30088 0.30600 0.32206 0.36160 0.37969 0.40021 0.43075 0.44127 0.46727 0.47375 0.50562 0.50645 0.51319 0.52959 0.53368 0.54204 0.55731 0.56871 0.57240 0.57946 0.58548 0.59375 0.61069 0.61507 0.63110 0.63644 0.66366 0.67114 0.67523 0.70573 0.92579 0.94945 0.95624 0.96936 0.97884 0.98135 0.99070 1.00737 1.01869 1.02922 1.03749 1.04197 1.04658 1.04980 1.05428 1.05765 1.06791 1.07582 1.08165 1.09847 1.10259 1.10979 1.11216 1.12040 1.13630 1.15335 1.17377 1.20733 1.25213 1.25398 1.27106 1.28013 1.28640 1.29649 1.30127 1.31732 1.33459 1.34660 1.35705 1.37076 1.39275 1.39384 1.40621 1.42210 1.42387 1.44172 1.45219 1.46884 1.47711 1.49690 1.51687 1.52491 1.55383 1.57077 1.57941 1.59304 1.60376 1.61650 1.62426 1.64407 1.67588 1.69778 1.70250 1.73128 1.73804 1.75540 1.77115 1.77652 1.81391 1.82076 1.83373 1.84643 2.03086 2.03801 2.04537 2.05100 2.06436 2.16029 2.22629 2.25562 2.27976 2.31368 2.33048 2.35997 2.36723 2.37849 2.38563 2.41475 2.43484 2.45799 2.54024 2.54735 2.56515 2.58099 2.59732 2.66989 2.68044 2.70418 2.70911 2.72059 2.74421 2.76254 2.77489 2.79331 2.81171 2.82491 2.85028 2.87538 3.06455 3.06764 3.07364 3.09520 3.10167 3.10778 3.11612 3.11909 3.12194 3.13292 3.14267 3.14931 3.15833 3.16244 3.17337 3.19328 3.19710 3.21097 3.28892 3.30437 3.31055 3.32836 3.33322 3.33669 3.34126 3.36695 3.40762 3.69093 3.69298 3.71200 3.71546 3.72487 3.72896 3.73915 3.74829 3.77960 3.90114 3.90612 3.91544 3.92197 3.92435 3.94472 3.94784 3.95966 3.96447 4.99672 5.00774 5.01742 5.02265 5.02878 5.04161 5.04686 5.05038 5.07951 5.36144 5.38087 5.40703 5.43661 5.44054 5.45591 5.48677 5.49386 5.56098 5.64617 5.65814 5.66451 5.66995 5.67833 5.68797 5.72942 5.74991 5.79435 49.87899 49.90933 49.91603 49.92455 49.92577 49.92954 49.94268 49.95568 49.97478 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 -0.747435 0.370089 0.377097 0.412310 0.409546 0.377919 -0.757160 0.362017 -0.745474 0.346094 0.397028 0.408400 -0.768650 0.356794 -0.769360 0.365609 -0.755208 0.379310 -0.754397 0.316097 0.417166 -0.751166 0.357247 0.402621 -0.763842 0.380552 0.376795 -0.00000 -3.36391014e-01 6.05948125e-01 5.82811255e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8550 1.5402 1.4814 2.3017 -84.9573 -69.3750 -29.1334 -0.7578 -13.3242 7.4530 -23.8021 -8.2197 32.0218 -0.7578 -13.3242 7.4530 -52.7064 18.4644 3.0154 9.6231 -0.2169 22.4380 16.1645 2.9473 -1.9508 -1.1318 -1281.6504 -930.0837 -368.5031 6.2027 -133.9258 -13.7293 98.7246 -45.5902 4.0117 -447.4887 -299.0691 -144.8855 11.7759 -32.1474 -4.2994 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3305786 5.873E-9 1.807E-5 -5.6807433,22.0320083,-16.351265,12.5417643,-4.6111544,4.0895343 C01[X(H18O9)] -0.7533294 -0.5021042 0.0196769 -0.000037793 0.000012352 -0.000003840 -0.000015820 0.000007984 0.000010868 0.000057407 0.000009604 -0.000016441 0.000026996 -0.000019127 -0.000035053 -0.000010235 0.000021062 -0.000021697 0.000009673 0.000004914 0.000042325 0.000007375 -0.000003976 -0.000005253 -0.000008536 0.000019497 0.000011285 -0.000006109 -0.000028289 -0.000007822 -0.000004299 0.000007388 0.000000044 -0.000023026 0.000021748 -0.000016378 -0.000011932 -0.000012839 0.000034517 0.000003681 -0.000008797 -0.000007266 0.000004830 -0.000015318 0.000001529 -0.000017918 -0.000013546 0.000035334 -0.000000520 0.000017196 -0.000009553 -0.000015560 -0.000002402 -0.000003518 0.000010335 0.000011511 -0.000014106 -0.000007828 0.000007110 0.000018696 -0.000004738 -0.000002708 -0.000002184 0.000002076 0.000001640 -0.000009288 0.000012014 -0.000014089 0.000038963 0.000005491 -0.000003836 -0.000023452 0.000014407 -0.000010322 -0.000019507 -0.000027656 0.000025365 -0.000005380 0.000031318 -0.000034366 -0.000011224 0.000006368 0.000002244 0.000018401 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:2.2311,-.5204,1.5349;1.7832,-1.241,1.0487;2.2689,.2138,.8911;-1.9725,.4961,-1.5217;-2.0751,-.6734,.3659;1.5567,.1822,-1.5042;1.94,1.5524,-.3602;2.524,2.2931,-.5633;-.4855,2.2495,.7322;-.6634,3.1267,1.0934;1.1063,1.9413,-.0122;-.4204,1.6378,1.5069;-1.7641,-1.3704,.9976;-2.5286,-1.9238,1.1978;-2.3791,.6956,-.6495;-1.7719,1.3362,-.2273;1.2803,-.6079,-2.0114;1.0656,-1.2725,-1.3253;-1.138,.1126,-3.0625;-1.5252,-.6704,-3.4726;-.2596,-.182,-2.7196;.6363,-2.3331,.0941;.6714,-3.2966,.0572;-.2662,-2.0992,.4104;-.2254,.313,2.6424;.671,.0226,2.3693;-.8218,-.3281,2.2066; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF31 water EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2311,-.5204,1.5349;1.7832,-1.241,1.0487;2.2689,.2138,.8911;-1.9725,.4961,-1.5217;-2.0751,-.6734,.3659;1.5567,.1822,-1.5042;1.94,1.5524,-.3602;2.524,2.2931,-.5633;-.4855,2.2495,.7322;-.6634,3.1267,1.0934;1.1063,1.9413,-.0122;-.4204,1.6378,1.5069;-1.7641,-1.3704,.9976;-2.5286,-1.9238,1.1978;-2.3791,.6956,-.6495;-1.7719,1.3362,-.2273;1.2803,-.6079,-2.0114;1.0656,-1.2725,-1.3253;-1.138,.1126,-3.0625;-1.5252,-.6704,-3.4726;-.2596,-.182,-2.7196;.6363,-2.3331,.0941;.6714,-3.2966,.0572;-.2662,-2.0992,.4104;-.2254,.313,2.6424;.671,.0226,2.3693;-.8218,-.3281,2.2066; Optimization 9Agua-solo CONF31 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/CONF31/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 2 3 4 4 5 5 6 6 7 7 9 9 9 9 12 13 13 13 15 17 17 18 19 19 22 22 25 25 2 3 26 22 7 15 19 13 15 7 17 8 11 10 11 12 16 25 14 24 27 16 18 21 22 20 21 23 24 26 27 0.9779 0.9772 1.8507 1.8491 1.8616 0.9827 1.7937 0.9907 1.7314 1.8256 0.9788 0.9648 0.9836 0.9652 1.784 0.9893 1.8465 1.7557 0.9648 1.7663 1.8536 0.9785 0.979 1.7476 1.8232 0.9649 0.988 0.9648 0.9845 0.9811 0.9781 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 1 3 3 3 6 6 8 10 10 10 11 11 12 5 5 5 14 14 24 4 4 5 6 6 18 4 4 20 2 2 2 18 18 23 12 12 26 13 1 1 1 3 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 27 3 26 26 7 6 8 11 8 11 11 11 12 16 12 16 16 14 24 27 24 27 27 5 16 16 18 21 21 20 21 21 18 23 24 23 24 24 26 27 27 25 104.1117 93.1093 96.2659 167.4801 85.3337 125.9191 101.3188 124.8432 109.9021 106.4937 118.5319 106.3159 121.0346 99.2786 108.6234 98.4513 106.6887 110.1494 100.3631 120.2848 126.1584 91.0143 106.6982 105.0135 98.9599 104.2898 105.1893 104.8399 110.6078 100.3256 105.2133 84.9684 125.9408 105.2091 122.8558 109.1283 106.4426 98.3241 97.9719 103.8359 165.7374 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 13 7 7 9 9 17 17 13 1 1 15 13 7 7 9 9 17 17 13 1 2 4 5 6 11 12 16 18 21 24 26 2 4 5 6 11 12 16 18 21 24 26 22 19 15 17 9 25 15 22 19 22 25 22 19 15 17 9 25 15 22 19 22 25 6 1 3 2 19 3 6 3 5 7 4 6 1 3 2 19 3 6 3 5 7 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.1845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.5769 170.8209 173.26 175.7188 172.3748 174.86 174.1129 177.3387 169.3613 169.302 191.3131 180.1289 183.565 175.3644 167.1272 188.7151 169.5344 175.8184 176.249 178.0801 179.7481 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3 3 3 26 26 26 2 26 2 2 3 3 1 1 1 3 3 3 6 6 6 8 8 8 3 3 8 8 11 11 10 10 11 11 12 12 10 10 11 11 16 16 14 14 24 24 27 27 5 5 5 14 14 14 27 27 27 5 5 16 16 5 14 24 6 6 18 18 6 6 6 21 21 21 12 26 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 13 13 13 17 17 17 17 17 17 17 17 17 17 25 25 22 22 22 22 22 22 3 3 25 25 25 25 7 7 7 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 15 15 15 15 15 15 25 25 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 19 19 19 19 27 27 27 19 19 19 19 22 22 22 22 22 22 27 27 18 23 24 18 23 24 7 7 12 27 12 27 6 8 11 10 12 16 10 12 16 10 12 16 18 21 18 21 18 21 4 5 4 5 4 5 26 27 26 27 26 27 4 16 4 16 4 16 2 18 23 2 18 23 2 18 23 20 21 20 21 25 25 25 4 20 4 20 2 23 24 2 23 24 13 13 16.2512 144.5621 -92.0403 112.0469 -119.6421 3.7554 54.1118 -40.6992 -100.5524 -1.8269 3.6547 102.3803 -68.3412 161.2149 41.048 118.1786 4.7188 -95.7935 -155.5833 90.9569 -9.5554 -14.8407 -128.3005 131.1872 23.0985 131.3247 154.0525 -97.7213 -76.6441 31.5821 123.6537 -128.4636 -21.3556 86.527 -122.7353 -14.8527 -123.314 132.1326 0.7374 -103.816 109.8972 5.3437 -108.7624 143.7047 26.1426 -81.3904 118.7386 11.2057 93.4686 6.1679 -130.4495 -140.5336 132.1657 -4.4517 -6.8245 -94.1252 129.2574 62.3412 -47.9622 165.8011 55.4977 -48.7187 -168.4026 61.9813 -57.3713 -172.0485 51.6904 -62.9868 -23.196 -152.9973 80.6402 -131.9015 98.2972 -28.0653 39.4614 -61.2023 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00017 0.00025 0.00066 0.00070 0.00081 0.00107 0.00118 0.00159 0.00212 0.00225 0.00270 0.00283 0.00395 0.00419 0.00453 0.00463 0.00535 0.00565 0.00639 0.00675 0.00733 0.00768 0.00777 0.00849 0.00901 0.00909 0.00961 0.00981 0.00988 0.01071 0.01091 0.01164 0.01206 0.01221 0.01262 0.01277 0.01308 0.01382 0.01411 0.01433 0.01494 0.01598 0.01633 0.01693 0.01747 0.01850 0.01975 0.02020 0.03657 0.03904 0.04244 0.04428 0.04604 0.04762 0.05103 0.05467 0.06315 0.31418 0.34554 0.36366 0.41636 0.41990 0.42701 0.43442 0.44258 0.44428 0.44925 0.46034 0.46980 0.47850 0.52692 0.52722 0.52764 0.52814 0.52859 Angle between quadratic step and forces= 72.09 degrees. 1 2 3 0.00138068 0.00000503 0.00000000 0.00002079 0.00000360 0.00000360 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 D73 D74 D75 D76 1.84787 1.84671 3.49722 3.49439 3.51791 1.85708 3.38967 1.87220 3.27179 3.44997 1.84958 1.82326 1.85872 1.82393 3.37135 1.86947 3.48943 3.31787 1.82315 3.33780 3.50284 1.84902 1.85009 3.30254 3.44537 1.82349 1.86696 1.82317 1.86037 1.85400 1.84828 1.81709 1.62506 1.68016 2.92308 1.48935 2.19770 1.76835 2.17893 1.91815 1.85867 2.06877 1.85556 2.11245 1.73274 1.89584 1.71830 1.86207 1.92247 1.75167 2.09937 2.20188 1.58850 1.86223 1.83283 1.72718 1.82020 1.83590 1.82980 1.93047 1.75101 1.83632 1.48298 2.19808 1.83625 2.14424 1.90465 1.85777 1.71608 1.70993 1.81228 2.89266 3.04009 3.08185 2.98139 3.02396 3.06687 3.00851 3.05188 3.03884 3.09514 2.95591 2.95488 3.33904 3.14384 3.20381 3.06069 2.91692 3.29370 2.95893 3.06861 3.07613 3.10808 3.13720 0.28364 2.52309 -1.60641 1.95559 -2.08815 0.06554 0.94443 -0.71033 -1.75497 -0.03189 0.06379 1.78687 -1.19278 2.81373 0.71642 2.06261 0.08236 -1.67191 -2.71544 1.58750 -0.16677 -0.25902 -2.23927 2.28965 0.40315 2.29205 2.68872 -1.70556 -1.33769 0.55121 2.15816 -2.24211 -0.37273 1.51018 -2.14214 -0.25923 -2.15224 2.30615 0.01287 -1.81193 1.91807 0.09327 -1.89826 2.50812 0.45627 -1.42053 2.07238 0.19558 1.63133 0.10765 -2.27677 -2.45277 2.30673 -0.07770 -0.11911 -1.64279 2.25597 1.08806 -0.83710 2.89377 0.96862 -0.85030 -2.93918 1.08178 -1.00132 -3.00281 0.90217 -1.09933 -0.40485 -2.67031 1.40744 -2.30212 1.71561 -0.48983 0.68873 -1.06818 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00003 -0.00199 -0.00004 0.00121 0.00016 -0.00157 0.00013 -0.00086 -0.00074 0.00006 0.00001 0.00007 0.00001 -0.00029 0.00011 -0.00049 -0.00098 0.00001 0.00059 0.00152 0.00003 -0.00001 -0.00010 0.00052 0.00001 0.00001 -0.00000 -0.00005 0.00018 -0.00005 0.00049 0.00011 0.00229 -0.00228 -0.00239 0.00133 0.00079 0.00139 -0.00149 -0.00005 -0.00171 0.00011 0.00019 0.00059 0.00052 0.00096 0.00001 0.00174 -0.00019 -0.00074 -0.00089 0.00047 -0.00130 -0.00002 0.00032 0.00012 0.00134 0.00050 -0.00071 -0.00005 0.00007 -0.00178 0.00619 0.00099 -0.00355 -0.00244 0.00020 0.00015 0.00010 -0.00008 -0.00108 0.00086 0.00024 0.00036 0.00188 0.00060 -0.00063 -0.00048 0.00054 -0.00025 -0.00080 0.00081 -0.00008 -0.00030 -0.00043 0.00005 0.00008 0.00040 -0.00100 0.00005 -0.00007 -0.00151 0.00041 -0.00317 -0.00650 -0.00036 -0.00090 -0.00423 0.00191 0.01222 0.01144 -0.00053 -0.00032 0.00007 0.00027 -0.01044 -0.01086 -0.01241 0.00096 0.00116 -0.00015 -0.00142 -0.00122 -0.00253 -0.00096 -0.00076 -0.00207 0.00020 0.00139 0.00088 0.00206 -0.00018 0.00100 -0.00011 -0.00159 0.00162 0.00014 0.00071 -0.00077 0.00069 0.00078 -0.00094 -0.00084 -0.00028 -0.00019 -0.00055 -0.00042 -0.00023 -0.00011 0.00050 0.00063 -0.00238 -0.00012 0.00607 -0.00068 0.00158 0.00777 -0.00221 0.00005 0.00624 -0.00082 -0.00064 -0.00082 -0.00064 -0.00156 -0.00084 0.00030 0.00104 0.00188 0.00181 0.00265 0.00114 -0.00396 0.00179 -0.00058 -0.00568 0.00007 0.00142 0.00126 -0.00007 -0.00003 -0.00199 -0.00004 0.00121 0.00016 -0.00157 0.00013 -0.00086 -0.00073 0.00006 0.00001 0.00007 0.00001 -0.00029 0.00011 -0.00049 -0.00098 0.00001 0.00059 0.00152 0.00003 -0.00001 -0.00010 0.00052 0.00001 0.00002 -0.00000 -0.00005 0.00018 -0.00005 0.00048 0.00011 0.00230 -0.00228 -0.00240 0.00133 0.00079 0.00139 -0.00149 -0.00005 -0.00171 0.00011 0.00019 0.00059 0.00052 0.00096 0.00001 0.00174 -0.00019 -0.00074 -0.00089 0.00047 -0.00130 -0.00002 0.00032 0.00012 0.00134 0.00050 -0.00071 -0.00005 0.00007 -0.00178 0.00618 0.00098 -0.00354 -0.00244 0.00017 0.00015 0.00010 -0.00008 -0.00108 0.00085 0.00024 0.00036 0.00188 0.00060 -0.00063 -0.00049 0.00054 -0.00025 -0.00080 0.00081 -0.00008 -0.00030 -0.00043 0.00005 0.00009 0.00040 -0.00100 0.00004 -0.00007 -0.00151 0.00041 -0.00318 -0.00651 -0.00036 -0.00090 -0.00423 0.00191 0.01222 0.01144 -0.00053 -0.00032 0.00006 0.00026 -0.01044 -0.01086 -0.01241 0.00097 0.00117 -0.00014 -0.00142 -0.00122 -0.00253 -0.00096 -0.00076 -0.00207 0.00020 0.00139 0.00088 0.00206 -0.00018 0.00100 -0.00011 -0.00159 0.00162 0.00014 0.00071 -0.00077 0.00069 0.00078 -0.00094 -0.00085 -0.00028 -0.00019 -0.00055 -0.00042 -0.00023 -0.00011 0.00050 0.00063 -0.00238 -0.00012 0.00607 -0.00068 0.00158 0.00777 -0.00221 0.00005 0.00624 -0.00082 -0.00064 -0.00082 -0.00064 -0.00156 -0.00084 0.00030 0.00104 0.00188 0.00181 0.00265 0.00113 -0.00396 0.00178 -0.00058 -0.00568 0.00007 0.00142 0.00125 1.84780 1.84668 3.49524 3.49435 3.51913 1.85724 3.38810 1.87233 3.27093 3.44924 1.84964 1.82327 1.85879 1.82394 3.37106 1.86958 3.48894 3.31688 1.82315 3.33839 3.50436 1.84906 1.85009 3.30244 3.44589 1.82350 1.86697 1.82317 1.86032 1.85417 1.84823 1.81757 1.62517 1.68246 2.92079 1.48696 2.19903 1.76914 2.18032 1.91666 1.85861 2.06706 1.85567 2.11264 1.73333 1.89635 1.71926 1.86208 1.92421 1.75148 2.09863 2.20099 1.58897 1.86093 1.83281 1.72750 1.82033 1.83724 1.83030 1.92976 1.75096 1.83639 1.48120 2.20427 1.83723 2.14070 1.90220 1.85795 1.71623 1.71003 1.81220 2.89158 3.04095 3.08208 2.98174 3.02584 3.06748 3.00788 3.05139 3.03939 3.09490 2.95512 2.95569 3.33896 3.14354 3.20338 3.06074 2.91701 3.29410 2.95793 3.06865 3.07605 3.10657 3.13760 0.28046 2.51658 -1.60677 1.95469 -2.09238 0.06746 0.95665 -0.69890 -1.75550 -0.03221 0.06384 1.78713 -1.20322 2.80287 0.70401 2.06357 0.08353 -1.67206 -2.71686 1.58628 -0.16930 -0.25998 -2.24002 2.28758 0.40335 2.29344 2.68960 -1.70349 -1.33788 0.55221 2.15805 -2.24370 -0.37111 1.51032 -2.14143 -0.26000 -2.15154 2.30693 0.01193 -1.81278 1.91778 0.09307 -1.89881 2.50770 0.45604 -1.42064 2.07288 0.19620 1.62896 0.10753 -2.27071 -2.45345 2.30831 -0.06993 -0.12132 -1.64275 2.26221 1.08724 -0.83774 2.89296 0.96798 -0.85186 -2.94002 1.08207 -1.00028 -3.00093 0.90397 -1.09668 -0.40371 -2.67427 1.40922 -2.30270 1.70993 -0.48976 0.69016 -1.06693 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.007432 0.001380 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.267128e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 612.4594978887 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) -0.0260667725 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.977852 0.000000 0.977238 1.541804 0.000000 5.295839 4.871275 4.887740 0.000000 4.464676 3.959121 4.464633 2.222856 0.000000 3.191327 2.931599 2.499112 3.543102 4.173586 0.000000 2.823557 3.132490 1.861599 4.215761 4.647870 1.825647 0.000000 3.521944 3.954387 2.550255 4.936160 5.551125 2.505317 0.964827 0.000000 3.961917 4.175003 3.428659 3.219529 3.347360 3.666739 2.749953 3.276691 0.000000 4.677010 5.006421 4.138096 3.933485 4.118643 4.510615 3.371814 3.687638 0.965182 0.000000 3.117505 3.422098 2.269748 3.721014 4.135349 2.350105 0.983590 1.561153 1.784041 2.399860 0.000000 3.418948 3.654199 3.104681 3.589547 3.063014 3.885101 3.010792 3.658453 0.989283 1.564207 2.174998 0.000000 4.119816 3.550017 4.334268 3.142269 0.990727 4.438139 4.909879 5.851939 3.848280 4.630828 4.497375 3.333837 0.000000 4.973694 4.368023 5.261071 3.682508 1.568849 5.331548 5.871957 6.812647 4.669919 5.384951 5.442042 4.150366 0.964768 0.000000 5.244450 4.894775 4.920273 0.982723 1.731356 4.060055 4.412808 5.157479 2.812416 3.448460 3.755806 3.061815 2.712819 3.208780 0.000000 4.751509 4.572653 4.340344 1.556055 2.117230 3.747171 3.720612 4.413949 1.846527 2.485743 2.948982 2.219299 2.970938 3.637555 0.978462 0.000000 3.672554 3.165112 3.174393 3.469785 4.112715 0.978758 2.797958 3.472667 4.337035 5.231146 3.244287 4.507121 4.347869 5.151532 4.116441 4.034679 0.000000 3.178819 2.480337 2.927377 3.520843 3.617017 1.545800 3.110666 3.926981 4.363907 5.309664 3.471962 4.324321 3.662335 4.439405 4.024404 4.007806 0.979028 0.000000 5.734760 5.221832 5.219949 1.793735 3.639958 3.113600 4.341678 4.940744 4.403591 5.155735 4.205407 4.870400 4.367517 4.922442 2.775324 3.152316 2.733560 3.129219 0.000000 6.261611 5.631505 5.849698 2.316685 3.877688 3.754965 5.161027 5.800204 5.223710 6.000768 5.071519 5.598613 4.531014 4.938723 3.250365 3.823516 3.163902 3.418445 0.964947 0.000000 4.941490 4.415233 4.425658 2.197457 3.613507 2.215517 3.662395 4.303915 4.228191 5.064499 3.701855 4.604423 4.182481 4.850579 3.089907 3.286838 1.747631 2.211140 0.987952 1.551612 0.000000 2.811594 1.849150 3.128464 4.173853 3.190612 3.119114 4.123514 5.039599 4.760898 5.700642 4.301514 4.345229 2.739531 3.376672 4.338041 4.400810 2.797218 1.823209 4.369647 4.489857 3.653336 0.000000 3.510407 2.538587 3.945851 4.885439 3.810459 3.914546 5.029489 5.921245 5.705537 6.641814 5.256346 5.257568 3.244454 3.664084 5.073701 5.245375 3.446543 2.482640 4.962732 4.917525 4.275248 0.964781 0.000000 3.161195 2.311639 3.465131 3.657828 2.303669 3.491853 4.335293 5.293838 4.366079 5.285237 4.288070 3.897589 1.766288 2.401929 3.660381 3.804732 3.237349 2.338711 4.208632 4.324880 3.670438 0.984464 1.561300 0.000000 2.820573 2.998171 3.049314 4.519431 3.094668 4.515200 3.903948 4.664392 2.732584 3.241648 3.387037 1.755741 2.811890 3.520610 3.952414 3.416767 4.977253 4.463556 5.780891 6.328530 5.384874 3.773333 4.529502 3.286622 0.000000 1.850651 2.139491 2.185103 4.727806 3.469811 3.976648 3.376483 4.145922 2.996177 3.611655 3.089108 2.131648 3.122832 3.924105 4.343926 3.799529 4.467579 3.934887 5.725835 6.279511 5.177312 3.275222 4.045083 3.036043 0.981093 0.000000 3.131840 2.993309 3.402404 3.987860 2.253478 4.437024 4.213333 5.073170 2.988518 3.633158 3.713605 2.124986 1.853624 2.544992 3.410323 3.097858 4.721057 4.114416 5.296878 5.732829 4.960259 3.257075 3.957446 2.582946 0.978070 1.542114 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:2.3996,-1.3166,.3748;1.7555,-1.2398,1.1066;1.8527,-1.5508,-.4004;-2.2522,1.1023,-.3706;-.6374,1.9092,.9265;-.5994,-2.0307,-.4499;.6021,-1.6643,-1.7747;.6991,-2.1749,-2.5876;.4477,1.0591,-2.1238;.6916,1.4949,-2.9497;.5258,-.7215,-2.0446;1.1593,1.2791,-1.4728;.0612,1.8364,1.6252;-.1209,2.5285,2.2723;-1.6673,1.8864,-.465;-1.0065,1.6299,-1.1395;-1.183,-2.1233,.3304;-.6803,-1.7051,1.059;-3.2318,-.3889,-.1857;-3.7808,-.3386,.6062;-2.5223,-1.0411,.0317;.3691,-.8124,2.2531;.3454,-.9848,3.2021;.2316,.1561,2.1424;2.2453,1.4586,-.1049;2.4178,.5079,.0652;1.5774,1.6993,.5678; 0.7640550 0.6600063 0.6135842 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.31D-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 -688.330578641537 -688.330578642 1 6.859647508976e+02 -2.852235784230e+03 8.654971491914e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.81D+01 1.70D+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= 1.30D+00 1.71D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.51D-02 1.85D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.16D-05 7.70D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 7.04D-08 2.42D-05. 49 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 8.42D-11 8.00D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 5.66D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 1.68D-15 Solved reduced A of dimension 458 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.605 -0.960 99.140 0.208 0.672 100.449 90.252 -1.136 91.338 -0.751 1.138 94.953 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4506.900S Sat Oct 1 02:55:30 2022 -19.13033 -19.12994 -19.12949 -19.12891 -19.12021 -19.11486 -19.11328 -19.11324 -19.11289 -1.02956 -1.02248 -1.01764 -1.01337 -1.00969 -1.00484 -0.99811 -0.99238 -0.98995 -0.54734 -0.54539 -0.53693 -0.53366 -0.52884 -0.52571 -0.52198 -0.52064 -0.51983 -0.44711 -0.43198 -0.41696 -0.40831 -0.39911 -0.39356 -0.38637 -0.38107 -0.36558 -0.33250 -0.33137 -0.32712 -0.32494 -0.32156 -0.31931 -0.31695 -0.31461 -0.31260 0.00457 0.04207 0.04787 0.05066 0.07615 0.08171 0.09987 0.10093 0.10478 0.11642 0.12578 0.13262 0.14058 0.14143 0.14441 0.15145 0.15794 0.17362 0.17889 0.18136 0.19265 0.19915 0.20437 0.21087 0.21438 0.22326 0.22861 0.23539 0.23665 0.24207 0.25467 0.25770 0.26075 0.26301 0.26931 0.27027 0.27328 0.28021 0.28288 0.28853 0.29424 0.29921 0.30088 0.30600 0.32206 0.36160 0.37969 0.40021 0.43075 0.44127 0.46727 0.47375 0.50562 0.50645 0.51319 0.52959 0.53368 0.54204 0.55731 0.56871 0.57240 0.57946 0.58548 0.59375 0.61069 0.61507 0.63110 0.63644 0.66366 0.67114 0.67523 0.70573 0.92579 0.94945 0.95624 0.96936 0.97884 0.98135 0.99070 1.00737 1.01869 1.02922 1.03749 1.04197 1.04658 1.04980 1.05428 1.05765 1.06791 1.07582 1.08165 1.09847 1.10259 1.10979 1.11216 1.12040 1.13630 1.15335 1.17377 1.20733 1.25213 1.25398 1.27106 1.28013 1.28640 1.29649 1.30127 1.31732 1.33459 1.34660 1.35705 1.37076 1.39275 1.39384 1.40621 1.42210 1.42387 1.44172 1.45219 1.46884 1.47711 1.49690 1.51687 1.52491 1.55383 1.57077 1.57941 1.59304 1.60376 1.61650 1.62426 1.64407 1.67588 1.69778 1.70250 1.73128 1.73804 1.75540 1.77115 1.77652 1.81391 1.82076 1.83373 1.84643 2.03086 2.03801 2.04537 2.05100 2.06436 2.16029 2.22629 2.25562 2.27976 2.31368 2.33048 2.35997 2.36723 2.37849 2.38563 2.41475 2.43484 2.45799 2.54024 2.54735 2.56515 2.58099 2.59732 2.66989 2.68044 2.70418 2.70911 2.72059 2.74421 2.76254 2.77489 2.79331 2.81171 2.82491 2.85028 2.87538 3.06455 3.06764 3.07364 3.09520 3.10167 3.10778 3.11612 3.11909 3.12194 3.13292 3.14267 3.14931 3.15833 3.16244 3.17337 3.19328 3.19710 3.21097 3.28892 3.30437 3.31055 3.32836 3.33322 3.33669 3.34126 3.36695 3.40762 3.69093 3.69298 3.71200 3.71546 3.72487 3.72896 3.73915 3.74829 3.77960 3.90114 3.90612 3.91544 3.92197 3.92435 3.94472 3.94784 3.95966 3.96447 4.99672 5.00774 5.01742 5.02265 5.02878 5.04161 5.04686 5.05038 5.07951 5.36144 5.38087 5.40703 5.43661 5.44054 5.45591 5.48677 5.49386 5.56098 5.64617 5.65814 5.66451 5.66995 5.67833 5.68797 5.72942 5.74991 5.79435 49.87899 49.90933 49.91603 49.92455 49.92577 49.92954 49.94268 49.95568 49.97478 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 -0.747435 0.370089 0.377097 0.412310 0.409546 0.377919 -0.757160 0.362017 -0.745474 0.346094 0.397028 0.408400 -0.768650 0.356794 -0.769360 0.365609 -0.755208 0.379310 -0.754397 0.316097 0.417166 -0.751166 0.357247 0.402621 -0.763842 0.380552 0.376795 -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 -0.000249 0.001885 0.009020 -0.002309 0.008558 0.002021 -0.021134 0.008703 -0.006494 -0.00000 -3.36390766e-01 6.05948215e-01 5.82811214e-01 9.86047862e+01 -9.59563336e-01 9.91396404e+01 2.08444919e-01 6.71861679e-01 1.00448578e+02 -16.3108 -5.3128 -0.0003 0.0003 0.0009 12.8162 43.6824 48.6044 49.3424 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 42.9352 48.5090 49.2808 59.8178 65.8316 71.1438 80.0764 105.0034 166.8649 169.8437 175.2635 183.7494 188.2399 195.5555 199.8473 210.9354 217.8984 223.0335 229.6850 237.8117 241.7145 246.0925 249.7275 269.0980 270.6590 287.4276 394.1832 431.2641 449.1640 482.8041 489.5879 498.8812 534.4232 558.1119 578.3444 601.0879 626.3471 631.9102 671.2075 685.4175 704.6489 715.9103 723.1193 740.4556 768.9885 820.0058 868.5843 916.0210 1602.6250 1605.9433 1610.2575 1612.7367 1628.0500 1632.8952 1644.5466 1649.0398 1654.6639 3253.7462 3289.1851 3315.7021 3401.5245 3419.6503 3445.0869 3467.6784 3509.6885 3533.2383 3537.5253 3547.0717 3555.1578 3579.5782 3830.1096 3830.5581 3833.8972 3834.4659 3837.1295 5.1194 5.6119 6.5971 7.0007 6.9778 6.7142 7.0420 7.4987 2.6573 2.6777 2.3195 4.0540 6.2698 3.8629 5.3305 5.8625 2.1033 2.2092 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2311,-.5204,1.5349;1.7832,-1.241,1.0487;2.2689,.2138,.8911;-1.9725,.4961,-1.5217;-2.0751,-.6734,.3659;1.5567,.1822,-1.5042;1.94,1.5524,-.3602;2.524,2.2931,-.5633;-.4855,2.2495,.7322;-.6634,3.1267,1.0934;1.1063,1.9413,-.0122;-.4204,1.6378,1.5069;-1.7641,-1.3704,.9976;-2.5286,-1.9238,1.1978;-2.3791,.6956,-.6495;-1.7719,1.3362,-.2273;1.2803,-.6079,-2.0114;1.0656,-1.2725,-1.3253;-1.138,.1126,-3.0625;-1.5252,-.6704,-3.4726;-.2596,-.182,-2.7196;.6363,-2.3331,.0941;.6714,-3.2966,.0572;-.2662,-2.0992,.4104;-.2254,.313,2.6424;.671,.0226,2.3693;-.8218,-.3281,2.2066; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2311,-.5204,1.5349;1.7832,-1.241,1.0487;2.2689,.2138,.8911;-1.9725,.4961,-1.5217;-2.0751,-.6734,.3659;1.5567,.1822,-1.5042;1.94,1.5524,-.3602;2.524,2.2931,-.5633;-.4855,2.2495,.7322;-.6634,3.1267,1.0934;1.1063,1.9413,-.0122;-.4204,1.6378,1.5069;-1.7641,-1.3704,.9976;-2.5286,-1.9238,1.1978;-2.3791,.6956,-.6495;-1.7719,1.3362,-.2273;1.2803,-.6079,-2.0114;1.0656,-1.2725,-1.3253;-1.138,.1126,-3.0625;-1.5252,-.6704,-3.4726;-.2596,-.182,-2.7196;.6363,-2.3331,.0941;.6714,-3.2966,.0572;-.2662,-2.0992,.4104;-.2254,.313,2.6424;.671,.0226,2.3693;-.8218,-.3281,2.2066; 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 CONF31 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 45 612.4594978887 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) -0.0260667725 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977852 0.000000 0.977238 1.541804 0.000000 5.295839 4.871275 4.887740 0.000000 4.464676 3.959121 4.464633 2.222856 0.000000 3.191327 2.931599 2.499112 3.543102 4.173586 0.000000 2.823557 3.132490 1.861599 4.215761 4.647870 1.825647 0.000000 3.521944 3.954387 2.550255 4.936160 5.551125 2.505317 0.964827 0.000000 3.961917 4.175003 3.428659 3.219529 3.347360 3.666739 2.749953 3.276691 0.000000 4.677010 5.006421 4.138096 3.933485 4.118643 4.510615 3.371814 3.687638 0.965182 0.000000 3.117505 3.422098 2.269748 3.721014 4.135349 2.350105 0.983590 1.561153 1.784041 2.399860 0.000000 3.418948 3.654199 3.104681 3.589547 3.063014 3.885101 3.010792 3.658453 0.989283 1.564207 2.174998 0.000000 4.119816 3.550017 4.334268 3.142269 0.990727 4.438139 4.909879 5.851939 3.848280 4.630828 4.497375 3.333837 0.000000 4.973694 4.368023 5.261071 3.682508 1.568849 5.331548 5.871957 6.812647 4.669919 5.384951 5.442042 4.150366 0.964768 0.000000 5.244450 4.894775 4.920273 0.982723 1.731356 4.060055 4.412808 5.157479 2.812416 3.448460 3.755806 3.061815 2.712819 3.208780 0.000000 4.751509 4.572653 4.340344 1.556055 2.117230 3.747171 3.720612 4.413949 1.846527 2.485743 2.948982 2.219299 2.970938 3.637555 0.978462 0.000000 3.672554 3.165112 3.174393 3.469785 4.112715 0.978758 2.797958 3.472667 4.337035 5.231146 3.244287 4.507121 4.347869 5.151532 4.116441 4.034679 0.000000 3.178819 2.480337 2.927377 3.520843 3.617017 1.545800 3.110666 3.926981 4.363907 5.309664 3.471962 4.324321 3.662335 4.439405 4.024404 4.007806 0.979028 0.000000 5.734760 5.221832 5.219949 1.793735 3.639958 3.113600 4.341678 4.940744 4.403591 5.155735 4.205407 4.870400 4.367517 4.922442 2.775324 3.152316 2.733560 3.129219 0.000000 6.261611 5.631505 5.849698 2.316685 3.877688 3.754965 5.161027 5.800204 5.223710 6.000768 5.071519 5.598613 4.531014 4.938723 3.250365 3.823516 3.163902 3.418445 0.964947 0.000000 4.941490 4.415233 4.425658 2.197457 3.613507 2.215517 3.662395 4.303915 4.228191 5.064499 3.701855 4.604423 4.182481 4.850579 3.089907 3.286838 1.747631 2.211140 0.987952 1.551612 0.000000 2.811594 1.849150 3.128464 4.173853 3.190612 3.119114 4.123514 5.039599 4.760898 5.700642 4.301514 4.345229 2.739531 3.376672 4.338041 4.400810 2.797218 1.823209 4.369647 4.489857 3.653336 0.000000 3.510407 2.538587 3.945851 4.885439 3.810459 3.914546 5.029489 5.921245 5.705537 6.641814 5.256346 5.257568 3.244454 3.664084 5.073701 5.245375 3.446543 2.482640 4.962732 4.917525 4.275248 0.964781 0.000000 3.161195 2.311639 3.465131 3.657828 2.303669 3.491853 4.335293 5.293838 4.366079 5.285237 4.288070 3.897589 1.766288 2.401929 3.660381 3.804732 3.237349 2.338711 4.208632 4.324880 3.670438 0.984464 1.561300 0.000000 2.820573 2.998171 3.049314 4.519431 3.094668 4.515200 3.903948 4.664392 2.732584 3.241648 3.387037 1.755741 2.811890 3.520610 3.952414 3.416767 4.977253 4.463556 5.780891 6.328530 5.384874 3.773333 4.529502 3.286622 0.000000 1.850651 2.139491 2.185103 4.727806 3.469811 3.976648 3.376483 4.145922 2.996177 3.611655 3.089108 2.131648 3.122832 3.924105 4.343926 3.799529 4.467579 3.934887 5.725835 6.279511 5.177312 3.275222 4.045083 3.036043 0.981093 0.000000 3.131840 2.993309 3.402404 3.987860 2.253478 4.437024 4.213333 5.073170 2.988518 3.633158 3.713605 2.124986 1.853624 2.544992 3.410323 3.097858 4.721057 4.114416 5.296878 5.732829 4.960259 3.257075 3.957446 2.582946 0.978070 1.542114 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:2.3996,-1.3166,.3748;1.7555,-1.2398,1.1066;1.8527,-1.5508,-.4004;-2.2522,1.1023,-.3706;-.6374,1.9092,.9265;-.5994,-2.0307,-.4499;.6021,-1.6643,-1.7747;.6991,-2.1749,-2.5876;.4477,1.0591,-2.1238;.6916,1.4949,-2.9497;.5258,-.7215,-2.0446;1.1593,1.2791,-1.4728;.0612,1.8364,1.6252;-.1209,2.5285,2.2723;-1.6673,1.8864,-.465;-1.0065,1.6299,-1.1395;-1.183,-2.1233,.3304;-.6803,-1.7051,1.059;-3.2318,-.3889,-.1857;-3.7808,-.3386,.6062;-2.5223,-1.0411,.0317;.3691,-.8124,2.2531;.3454,-.9848,3.2021;.2316,.1561,2.1424;2.2453,1.4586,-.1049;2.4178,.5079,.0652;1.5774,1.6993,.5678; 0.7640550 0.6600063 0.6135842 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.31D-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 -688.330578641539 -688.330578642 1 6.859647425316e+02 -2.852235782001e+03 8.654971553280e+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. PT65.800S Sat Oct 1 02:55:38 2022 -19.13033 -19.12994 -19.12949 -19.12891 -19.12021 -19.11486 -19.11328 -19.11324 -19.11289 -1.02956 -1.02248 -1.01764 -1.01337 -1.00969 -1.00484 -0.99811 -0.99238 -0.98995 -0.54734 -0.54539 -0.53693 -0.53366 -0.52884 -0.52571 -0.52198 -0.52064 -0.51983 -0.44711 -0.43198 -0.41696 -0.40831 -0.39911 -0.39356 -0.38637 -0.38107 -0.36558 -0.33250 -0.33137 -0.32712 -0.32494 -0.32156 -0.31931 -0.31695 -0.31461 -0.31260 0.00457 0.04207 0.04787 0.05066 0.07615 0.08171 0.09987 0.10093 0.10478 0.11642 0.12578 0.13262 0.14058 0.14143 0.14441 0.15145 0.15794 0.17362 0.17889 0.18136 0.19265 0.19915 0.20437 0.21087 0.21438 0.22326 0.22861 0.23539 0.23665 0.24207 0.25467 0.25770 0.26075 0.26301 0.26931 0.27027 0.27328 0.28021 0.28288 0.28853 0.29424 0.29921 0.30088 0.30600 0.32206 0.36160 0.37969 0.40021 0.43075 0.44127 0.46727 0.47375 0.50562 0.50645 0.51319 0.52959 0.53368 0.54204 0.55731 0.56871 0.57240 0.57946 0.58548 0.59375 0.61069 0.61507 0.63110 0.63644 0.66366 0.67114 0.67523 0.70573 0.92579 0.94945 0.95624 0.96936 0.97884 0.98135 0.99070 1.00737 1.01869 1.02922 1.03749 1.04197 1.04658 1.04980 1.05428 1.05765 1.06791 1.07582 1.08165 1.09847 1.10259 1.10979 1.11216 1.12040 1.13630 1.15335 1.17377 1.20733 1.25213 1.25398 1.27106 1.28013 1.28640 1.29649 1.30127 1.31732 1.33459 1.34660 1.35705 1.37076 1.39275 1.39384 1.40621 1.42210 1.42387 1.44172 1.45219 1.46884 1.47711 1.49690 1.51687 1.52491 1.55383 1.57077 1.57941 1.59304 1.60376 1.61650 1.62426 1.64407 1.67588 1.69778 1.70250 1.73128 1.73804 1.75540 1.77115 1.77652 1.81391 1.82076 1.83373 1.84643 2.03086 2.03801 2.04537 2.05100 2.06436 2.16029 2.22629 2.25562 2.27976 2.31368 2.33048 2.35997 2.36723 2.37849 2.38563 2.41475 2.43484 2.45799 2.54024 2.54735 2.56515 2.58099 2.59732 2.66989 2.68044 2.70418 2.70911 2.72059 2.74421 2.76254 2.77489 2.79331 2.81171 2.82491 2.85028 2.87538 3.06455 3.06764 3.07364 3.09520 3.10167 3.10778 3.11612 3.11909 3.12194 3.13292 3.14267 3.14931 3.15833 3.16244 3.17337 3.19328 3.19710 3.21097 3.28892 3.30437 3.31055 3.32836 3.33322 3.33669 3.34126 3.36695 3.40762 3.69093 3.69298 3.71200 3.71546 3.72487 3.72896 3.73915 3.74829 3.77960 3.90114 3.90612 3.91544 3.92197 3.92435 3.94472 3.94784 3.95966 3.96447 4.99672 5.00774 5.01742 5.02265 5.02878 5.04161 5.04686 5.05038 5.07951 5.36144 5.38087 5.40703 5.43661 5.44054 5.45591 5.48677 5.49386 5.56098 5.64617 5.65814 5.66451 5.66995 5.67833 5.68797 5.72942 5.74991 5.79435 49.87899 49.90933 49.91603 49.92455 49.92577 49.92954 49.94268 49.95568 49.97479 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 -0.747435 0.370089 0.377097 0.412310 0.409546 0.377919 -0.757160 0.362017 -0.745473 0.346094 0.397028 0.408400 -0.768650 0.356794 -0.769360 0.365609 -0.755208 0.379310 -0.754397 0.316097 0.417166 -0.751166 0.357247 0.402621 -0.763842 0.380552 0.376795 -0.00000 -0.8550 1.5402 1.4814 2.3017 -84.9573 -69.3750 -29.1334 -0.7578 -13.3242 7.4530 -23.8021 -8.2197 32.0218 -0.7578 -13.3242 7.4530 -52.7064 18.4644 3.0154 9.6231 -0.2169 22.4380 16.1645 2.9473 -1.9508 -1.1318 -1281.6504 -930.0838 -368.5032 6.2027 -133.9258 -13.7293 98.7246 -45.5902 4.0117 -447.4888 -299.0691 -144.8855 11.7759 -32.1474 -4.2994 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3305786 RMSD=1.542e-09 Dipole=-0.7533294,-0.5021043,0.0196768 Quadrupole=-5.6807422,22.0320083,-16.3512661,12.541764,-4.6111538,4.0895334 PG=C01 [X(H18O9)] 0 2.2310952571 -0.5204457976 1.5348974739 0 1.7831671844 -1.241003166 1.0487368469 0 2.2688513119 0.2137899275 0.8911074973 0 -1.9724794489 0.4960990225 -1.5216541955 0 -2.0750967402 -0.6734429852 0.3658654634 0 1.5566512625 0.1822497125 -1.5041666936 0 1.9400450297 1.5523680238 -0.3601502129 0 2.5239658271 2.2930888169 -0.563277437 0 -0.48546214 2.2495197141 0.7321562005 0 -0.6633783367 3.1266812947 1.093416381 0 1.1063062289 1.941293607 -0.0122052622 0 -0.4203771752 1.637820944 1.506926175 0 -1.7641224978 -1.3704013024 0.9975959144 0 -2.5285754717 -1.9238477865 1.1978095121 0 -2.3791002544 0.6955603063 -0.6495197091 0 -1.7719091726 1.3362437563 -0.2273456174 0 1.2803266923 -0.6079101577 -2.0113738693 0 1.065574586 -1.2725196836 -1.3253191043 0 -1.138039974 0.1125530011 -3.0624623939 0 -1.5252191449 -0.670372492 -3.4726358974 0 -0.2595753149 -0.1819995285 -2.7195513102 0 0.6362818367 -2.3331411391 0.0941459492 0 0.6714484358 -3.296573462 0.0572042791 0 -0.2661642551 -2.0991612721 0.4103952486 0 -0.2254211494 0.3129531668 2.6424184476 0 0.6710436365 0.0225826998 2.3693244801 0 -0.8218189112 -0.3281151592 2.2065730337 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2311,-.5204,1.5349;1.7832,-1.241,1.0487;2.2689,.2138,.8911;-1.9725,.4961,-1.5217;-2.0751,-.6734,.3659;1.5567,.1822,-1.5042;1.94,1.5524,-.3602;2.524,2.2931,-.5633;-.4855,2.2495,.7322;-.6634,3.1267,1.0934;1.1063,1.9413,-.0122;-.4204,1.6378,1.5069;-1.7641,-1.3704,.9976;-2.5286,-1.9238,1.1978;-2.3791,.6956,-.6495;-1.7719,1.3362,-.2273;1.2803,-.6079,-2.0114;1.0656,-1.2725,-1.3253;-1.138,.1126,-3.0625;-1.5252,-.6704,-3.4726;-.2596,-.182,-2.7196;.6363,-2.3331,.0941;.6714,-3.2966,.0572;-.2662,-2.0992,.4104;-.2254,.313,2.6424;.671,.0226,2.3693;-.8218,-.3281,2.2066; 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 CONF31 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 45 612.4594978887 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) -0.0260667725 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977852 0.000000 0.977238 1.541804 0.000000 5.295839 4.871275 4.887740 0.000000 4.464676 3.959121 4.464633 2.222856 0.000000 3.191327 2.931599 2.499112 3.543102 4.173586 0.000000 2.823557 3.132490 1.861599 4.215761 4.647870 1.825647 0.000000 3.521944 3.954387 2.550255 4.936160 5.551125 2.505317 0.964827 0.000000 3.961917 4.175003 3.428659 3.219529 3.347360 3.666739 2.749953 3.276691 0.000000 4.677010 5.006421 4.138096 3.933485 4.118643 4.510615 3.371814 3.687638 0.965182 0.000000 3.117505 3.422098 2.269748 3.721014 4.135349 2.350105 0.983590 1.561153 1.784041 2.399860 0.000000 3.418948 3.654199 3.104681 3.589547 3.063014 3.885101 3.010792 3.658453 0.989283 1.564207 2.174998 0.000000 4.119816 3.550017 4.334268 3.142269 0.990727 4.438139 4.909879 5.851939 3.848280 4.630828 4.497375 3.333837 0.000000 4.973694 4.368023 5.261071 3.682508 1.568849 5.331548 5.871957 6.812647 4.669919 5.384951 5.442042 4.150366 0.964768 0.000000 5.244450 4.894775 4.920273 0.982723 1.731356 4.060055 4.412808 5.157479 2.812416 3.448460 3.755806 3.061815 2.712819 3.208780 0.000000 4.751509 4.572653 4.340344 1.556055 2.117230 3.747171 3.720612 4.413949 1.846527 2.485743 2.948982 2.219299 2.970938 3.637555 0.978462 0.000000 3.672554 3.165112 3.174393 3.469785 4.112715 0.978758 2.797958 3.472667 4.337035 5.231146 3.244287 4.507121 4.347869 5.151532 4.116441 4.034679 0.000000 3.178819 2.480337 2.927377 3.520843 3.617017 1.545800 3.110666 3.926981 4.363907 5.309664 3.471962 4.324321 3.662335 4.439405 4.024404 4.007806 0.979028 0.000000 5.734760 5.221832 5.219949 1.793735 3.639958 3.113600 4.341678 4.940744 4.403591 5.155735 4.205407 4.870400 4.367517 4.922442 2.775324 3.152316 2.733560 3.129219 0.000000 6.261611 5.631505 5.849698 2.316685 3.877688 3.754965 5.161027 5.800204 5.223710 6.000768 5.071519 5.598613 4.531014 4.938723 3.250365 3.823516 3.163902 3.418445 0.964947 0.000000 4.941490 4.415233 4.425658 2.197457 3.613507 2.215517 3.662395 4.303915 4.228191 5.064499 3.701855 4.604423 4.182481 4.850579 3.089907 3.286838 1.747631 2.211140 0.987952 1.551612 0.000000 2.811594 1.849150 3.128464 4.173853 3.190612 3.119114 4.123514 5.039599 4.760898 5.700642 4.301514 4.345229 2.739531 3.376672 4.338041 4.400810 2.797218 1.823209 4.369647 4.489857 3.653336 0.000000 3.510407 2.538587 3.945851 4.885439 3.810459 3.914546 5.029489 5.921245 5.705537 6.641814 5.256346 5.257568 3.244454 3.664084 5.073701 5.245375 3.446543 2.482640 4.962732 4.917525 4.275248 0.964781 0.000000 3.161195 2.311639 3.465131 3.657828 2.303669 3.491853 4.335293 5.293838 4.366079 5.285237 4.288070 3.897589 1.766288 2.401929 3.660381 3.804732 3.237349 2.338711 4.208632 4.324880 3.670438 0.984464 1.561300 0.000000 2.820573 2.998171 3.049314 4.519431 3.094668 4.515200 3.903948 4.664392 2.732584 3.241648 3.387037 1.755741 2.811890 3.520610 3.952414 3.416767 4.977253 4.463556 5.780891 6.328530 5.384874 3.773333 4.529502 3.286622 0.000000 1.850651 2.139491 2.185103 4.727806 3.469811 3.976648 3.376483 4.145922 2.996177 3.611655 3.089108 2.131648 3.122832 3.924105 4.343926 3.799529 4.467579 3.934887 5.725835 6.279511 5.177312 3.275222 4.045083 3.036043 0.981093 0.000000 3.131840 2.993309 3.402404 3.987860 2.253478 4.437024 4.213333 5.073170 2.988518 3.633158 3.713605 2.124986 1.853624 2.544992 3.410323 3.097858 4.721057 4.114416 5.296878 5.732829 4.960259 3.257075 3.957446 2.582946 0.978070 1.542114 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:2.3996,-1.3166,.3748;1.7555,-1.2398,1.1066;1.8527,-1.5508,-.4004;-2.2522,1.1023,-.3706;-.6374,1.9092,.9265;-.5994,-2.0307,-.4499;.6021,-1.6643,-1.7747;.6991,-2.1749,-2.5876;.4477,1.0591,-2.1238;.6916,1.4949,-2.9497;.5258,-.7215,-2.0446;1.1593,1.2791,-1.4728;.0612,1.8364,1.6252;-.1209,2.5285,2.2723;-1.6673,1.8864,-.465;-1.0065,1.6299,-1.1395;-1.183,-2.1233,.3304;-.6803,-1.7051,1.059;-3.2318,-.3889,-.1857;-3.7808,-.3386,.6062;-2.5223,-1.0411,.0317;.3691,-.8124,2.2531;.3454,-.9848,3.2021;.2316,.1561,2.1424;2.2453,1.4586,-.1049;2.4178,.5079,.0652;1.5774,1.6993,.5678; 0.7640550 0.6600063 0.6135842 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.31D-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 -688.330578641539 -688.330578642 1 6.859647425316e+02 -2.852235782001e+03 8.654971553280e+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 7.7841 159.28 0.0071 0.000 44 46 -0.17046 45 46 0.66711 -688.044516596 2 Singlet-A 7.8454 158.03 0.0086 0.000 44 46 0.66361 45 46 0.16860 3 Singlet-A 7.8886 157.17 0.0712 0.000 43 46 0.68201 4 Singlet-A 7.9610 155.74 0.0475 0.000 42 46 0.68196 5 Singlet-A 8.0041 154.90 0.0295 0.000 40 46 0.21559 41 46 0.63828 41 48 -0.12991 6 Singlet-A 8.0471 154.07 0.0501 0.000 40 46 0.63005 41 46 -0.20538 7 Singlet-A 8.1035 153.00 0.0612 0.000 39 46 0.66245 40 47 -0.13364 8 Singlet-A 8.2274 150.70 0.1161 0.000 37 47 -0.12595 38 46 0.66935 9 Singlet-A 8.2754 149.82 0.2129 0.000 37 46 0.67113 38 47 -0.13285 10 Singlet-A 8.8669 139.83 0.0145 0.000 41 46 -0.12640 41 48 -0.25818 44 46 0.10795 44 47 0.23969 44 48 0.40205 45 47 -0.30471 45 48 -0.20377 11 Singlet-A 8.8997 139.31 0.0047 0.000 41 48 -0.10234 44 47 0.20843 44 48 0.13801 45 47 0.60976 45 48 -0.14566 12 Singlet-A 8.9840 138.01 0.0018 0.000 41 47 0.18663 41 48 0.12695 43 47 0.10603 44 47 0.59223 44 48 -0.20453 13 Singlet-A 9.0136 137.55 0.0131 0.000 42 47 -0.10515 43 47 0.66300 14 Singlet-A 9.0507 136.99 0.0364 0.000 39 46 0.10728 40 47 0.31691 42 47 -0.27648 43 48 -0.15102 45 48 0.32791 45 49 -0.31561 15 Singlet-A 9.0697 136.70 0.0090 0.000 36 46 -0.10065 39 47 -0.10003 40 47 0.19941 42 47 0.58573 43 47 0.10416 45 48 0.15776 16 Singlet-A 9.0795 136.55 0.0591 0.000 39 47 0.12907 40 47 -0.29119 41 47 -0.25800 41 48 -0.19719 43 48 -0.25663 45 48 0.35919 45 49 0.12206 17 Singlet-A 9.0907 136.39 0.0044 0.000 36 46 0.10107 40 47 0.29556 42 48 0.11668 43 48 -0.35852 44 48 -0.11007 45 49 0.41324 18 Singlet-A 9.1296 135.81 0.0213 0.000 36 46 0.19511 40 47 -0.10802 41 47 0.19344 41 48 0.33447 44 48 0.43475 44 49 0.12671 45 48 0.13965 45 49 0.10127 19 Singlet-A 9.1444 135.58 0.0117 0.000 39 47 -0.20201 41 48 -0.17988 42 49 0.13403 43 48 0.42601 45 48 0.24344 45 49 0.29050 20 Singlet-A 9.1516 135.48 0.0135 0.000 38 49 0.11732 39 47 0.50843 39 48 -0.10022 40 46 0.12201 40 47 0.10665 40 48 -0.14526 42 48 0.14404 42 49 0.13523 43 48 0.18020 PT3993.300S Sat Oct 1 03:03:59 2022 -19.13033 -19.12994 -19.12949 -19.12891 -19.12021 -19.11486 -19.11328 -19.11324 -19.11289 -1.02956 -1.02248 -1.01764 -1.01337 -1.00969 -1.00484 -0.99811 -0.99238 -0.98995 -0.54734 -0.54539 -0.53693 -0.53366 -0.52884 -0.52571 -0.52198 -0.52064 -0.51983 -0.44711 -0.43198 -0.41696 -0.40831 -0.39911 -0.39356 -0.38637 -0.38107 -0.36558 -0.33250 -0.33137 -0.32712 -0.32494 -0.32156 -0.31931 -0.31695 -0.31461 -0.31260 0.00457 0.04207 0.04787 0.05066 0.07615 0.08171 0.09987 0.10093 0.10478 0.11642 0.12578 0.13262 0.14058 0.14143 0.14441 0.15145 0.15794 0.17362 0.17889 0.18136 0.19265 0.19915 0.20437 0.21087 0.21438 0.22326 0.22861 0.23539 0.23665 0.24207 0.25467 0.25770 0.26075 0.26301 0.26931 0.27027 0.27328 0.28021 0.28288 0.28853 0.29424 0.29921 0.30088 0.30600 0.32206 0.36160 0.37969 0.40021 0.43075 0.44127 0.46727 0.47375 0.50562 0.50645 0.51319 0.52959 0.53368 0.54204 0.55731 0.56871 0.57240 0.57946 0.58548 0.59375 0.61069 0.61507 0.63110 0.63644 0.66366 0.67114 0.67523 0.70573 0.92579 0.94945 0.95624 0.96936 0.97884 0.98135 0.99070 1.00737 1.01869 1.02922 1.03749 1.04197 1.04658 1.04980 1.05428 1.05765 1.06791 1.07582 1.08165 1.09847 1.10259 1.10979 1.11216 1.12040 1.13630 1.15335 1.17377 1.20733 1.25213 1.25398 1.27106 1.28013 1.28640 1.29649 1.30127 1.31732 1.33459 1.34660 1.35705 1.37076 1.39275 1.39384 1.40621 1.42210 1.42387 1.44172 1.45219 1.46884 1.47711 1.49690 1.51687 1.52491 1.55383 1.57077 1.57941 1.59304 1.60376 1.61650 1.62426 1.64407 1.67588 1.69778 1.70250 1.73128 1.73804 1.75540 1.77115 1.77652 1.81391 1.82076 1.83373 1.84643 2.03086 2.03801 2.04537 2.05100 2.06436 2.16029 2.22629 2.25562 2.27976 2.31368 2.33048 2.35997 2.36723 2.37849 2.38563 2.41475 2.43484 2.45799 2.54024 2.54735 2.56515 2.58099 2.59732 2.66989 2.68044 2.70418 2.70911 2.72059 2.74421 2.76254 2.77489 2.79331 2.81171 2.82491 2.85028 2.87538 3.06455 3.06764 3.07364 3.09520 3.10167 3.10778 3.11612 3.11909 3.12194 3.13292 3.14267 3.14931 3.15833 3.16244 3.17337 3.19328 3.19710 3.21097 3.28892 3.30437 3.31055 3.32836 3.33322 3.33669 3.34126 3.36695 3.40762 3.69093 3.69298 3.71200 3.71546 3.72487 3.72896 3.73915 3.74829 3.77960 3.90114 3.90612 3.91544 3.92197 3.92435 3.94472 3.94784 3.95966 3.96447 4.99672 5.00774 5.01742 5.02265 5.02878 5.04161 5.04686 5.05038 5.07951 5.36144 5.38087 5.40703 5.43661 5.44054 5.45591 5.48677 5.49386 5.56098 5.64617 5.65814 5.66451 5.66995 5.67833 5.68797 5.72942 5.74991 5.79435 49.87899 49.90933 49.91603 49.92455 49.92577 49.92954 49.94268 49.95568 49.97479 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 -0.747435 0.370089 0.377097 0.412310 0.409546 0.377919 -0.757160 0.362017 -0.745473 0.346094 0.397028 0.408400 -0.768650 0.356794 -0.769360 0.365609 -0.755208 0.379310 -0.754397 0.316097 0.417166 -0.751166 0.357247 0.402621 -0.763842 0.380552 0.376795 -0.00000 -0.8550 1.5402 1.4814 2.3017 -84.9573 -69.3750 -29.1334 -0.7578 -13.3242 7.4530 -23.8021 -8.2197 32.0218 -0.7578 -13.3242 7.4530 -52.7064 18.4644 3.0154 9.6231 -0.2169 22.4380 16.1645 2.9473 -1.9508 -1.1318 -1281.6504 -930.0838 -368.5032 6.2027 -133.9258 -13.7293 98.7246 -45.5902 4.0117 -447.4888 -299.0691 -144.8855 11.7759 -32.1474 -4.2994 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3305786 RMSD=1.542e-09 PG=C01 [X(H18O9)] 0 2.2310952571 -0.5204457976 1.5348974739 0 1.7831671844 -1.241003166 1.0487368469 0 2.2688513119 0.2137899275 0.8911074973 0 -1.9724794489 0.4960990225 -1.5216541955 0 -2.0750967402 -0.6734429852 0.3658654634 0 1.5566512625 0.1822497125 -1.5041666936 0 1.9400450297 1.5523680238 -0.3601502129 0 2.5239658271 2.2930888169 -0.563277437 0 -0.48546214 2.2495197141 0.7321562005 0 -0.6633783367 3.1266812947 1.093416381 0 1.1063062289 1.941293607 -0.0122052622 0 -0.4203771752 1.637820944 1.506926175 0 -1.7641224978 -1.3704013024 0.9975959144 0 -2.5285754717 -1.9238477865 1.1978095121 0 -2.3791002544 0.6955603063 -0.6495197091 0 -1.7719091726 1.3362437563 -0.2273456174 0 1.2803266923 -0.6079101577 -2.0113738693 0 1.065574586 -1.2725196836 -1.3253191043 0 -1.138039974 0.1125530011 -3.0624623939 0 -1.5252191449 -0.670372492 -3.4726358974 0 -0.2595753149 -0.1819995285 -2.7195513102 0 0.6362818367 -2.3331411391 0.0941459492 0 0.6714484358 -3.296573462 0.0572042791 0 -0.2661642551 -2.0991612721 0.4103952486 0 -0.2254211494 0.3129531668 2.6424184476 0 0.6710436365 0.0225826998 2.3693244801 0 -0.8218189112 -0.3281151592 2.2065730337 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2311,-.5204,1.5349;1.7832,-1.241,1.0487;2.2689,.2138,.8911;-1.9725,.4961,-1.5217;-2.0751,-.6734,.3659;1.5567,.1822,-1.5042;1.94,1.5524,-.3602;2.524,2.2931,-.5633;-.4855,2.2495,.7322;-.6634,3.1267,1.0934;1.1063,1.9413,-.0122;-.4204,1.6378,1.5069;-1.7641,-1.3704,.9976;-2.5286,-1.9238,1.1978;-2.3791,.6956,-.6495;-1.7719,1.3362,-.2273;1.2803,-.6079,-2.0114;1.0656,-1.2725,-1.3253;-1.138,.1126,-3.0625;-1.5252,-.6704,-3.4726;-.2596,-.182,-2.7196;.6363,-2.3331,.0941;.6714,-3.2966,.0572;-.2662,-2.0992,.4104;-.2254,.313,2.6424;.671,.0226,2.3693;-.8218,-.3281,2.2066; 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 CONF31 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 45 612.4594978887 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) -0.0260667725 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977852 0.000000 0.977238 1.541804 0.000000 5.295839 4.871275 4.887740 0.000000 4.464676 3.959121 4.464633 2.222856 0.000000 3.191327 2.931599 2.499112 3.543102 4.173586 0.000000 2.823557 3.132490 1.861599 4.215761 4.647870 1.825647 0.000000 3.521944 3.954387 2.550255 4.936160 5.551125 2.505317 0.964827 0.000000 3.961917 4.175003 3.428659 3.219529 3.347360 3.666739 2.749953 3.276691 0.000000 4.677010 5.006421 4.138096 3.933485 4.118643 4.510615 3.371814 3.687638 0.965182 0.000000 3.117505 3.422098 2.269748 3.721014 4.135349 2.350105 0.983590 1.561153 1.784041 2.399860 0.000000 3.418948 3.654199 3.104681 3.589547 3.063014 3.885101 3.010792 3.658453 0.989283 1.564207 2.174998 0.000000 4.119816 3.550017 4.334268 3.142269 0.990727 4.438139 4.909879 5.851939 3.848280 4.630828 4.497375 3.333837 0.000000 4.973694 4.368023 5.261071 3.682508 1.568849 5.331548 5.871957 6.812647 4.669919 5.384951 5.442042 4.150366 0.964768 0.000000 5.244450 4.894775 4.920273 0.982723 1.731356 4.060055 4.412808 5.157479 2.812416 3.448460 3.755806 3.061815 2.712819 3.208780 0.000000 4.751509 4.572653 4.340344 1.556055 2.117230 3.747171 3.720612 4.413949 1.846527 2.485743 2.948982 2.219299 2.970938 3.637555 0.978462 0.000000 3.672554 3.165112 3.174393 3.469785 4.112715 0.978758 2.797958 3.472667 4.337035 5.231146 3.244287 4.507121 4.347869 5.151532 4.116441 4.034679 0.000000 3.178819 2.480337 2.927377 3.520843 3.617017 1.545800 3.110666 3.926981 4.363907 5.309664 3.471962 4.324321 3.662335 4.439405 4.024404 4.007806 0.979028 0.000000 5.734760 5.221832 5.219949 1.793735 3.639958 3.113600 4.341678 4.940744 4.403591 5.155735 4.205407 4.870400 4.367517 4.922442 2.775324 3.152316 2.733560 3.129219 0.000000 6.261611 5.631505 5.849698 2.316685 3.877688 3.754965 5.161027 5.800204 5.223710 6.000768 5.071519 5.598613 4.531014 4.938723 3.250365 3.823516 3.163902 3.418445 0.964947 0.000000 4.941490 4.415233 4.425658 2.197457 3.613507 2.215517 3.662395 4.303915 4.228191 5.064499 3.701855 4.604423 4.182481 4.850579 3.089907 3.286838 1.747631 2.211140 0.987952 1.551612 0.000000 2.811594 1.849150 3.128464 4.173853 3.190612 3.119114 4.123514 5.039599 4.760898 5.700642 4.301514 4.345229 2.739531 3.376672 4.338041 4.400810 2.797218 1.823209 4.369647 4.489857 3.653336 0.000000 3.510407 2.538587 3.945851 4.885439 3.810459 3.914546 5.029489 5.921245 5.705537 6.641814 5.256346 5.257568 3.244454 3.664084 5.073701 5.245375 3.446543 2.482640 4.962732 4.917525 4.275248 0.964781 0.000000 3.161195 2.311639 3.465131 3.657828 2.303669 3.491853 4.335293 5.293838 4.366079 5.285237 4.288070 3.897589 1.766288 2.401929 3.660381 3.804732 3.237349 2.338711 4.208632 4.324880 3.670438 0.984464 1.561300 0.000000 2.820573 2.998171 3.049314 4.519431 3.094668 4.515200 3.903948 4.664392 2.732584 3.241648 3.387037 1.755741 2.811890 3.520610 3.952414 3.416767 4.977253 4.463556 5.780891 6.328530 5.384874 3.773333 4.529502 3.286622 0.000000 1.850651 2.139491 2.185103 4.727806 3.469811 3.976648 3.376483 4.145922 2.996177 3.611655 3.089108 2.131648 3.122832 3.924105 4.343926 3.799529 4.467579 3.934887 5.725835 6.279511 5.177312 3.275222 4.045083 3.036043 0.981093 0.000000 3.131840 2.993309 3.402404 3.987860 2.253478 4.437024 4.213333 5.073170 2.988518 3.633158 3.713605 2.124986 1.853624 2.544992 3.410323 3.097858 4.721057 4.114416 5.296878 5.732829 4.960259 3.257075 3.957446 2.582946 0.978070 1.542114 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:2.3996,-1.3166,.3748;1.7555,-1.2398,1.1066;1.8527,-1.5508,-.4004;-2.2522,1.1023,-.3706;-.6374,1.9092,.9265;-.5994,-2.0307,-.4499;.6021,-1.6643,-1.7747;.6991,-2.1749,-2.5876;.4477,1.0591,-2.1238;.6916,1.4949,-2.9497;.5258,-.7215,-2.0446;1.1593,1.2791,-1.4728;.0612,1.8364,1.6252;-.1209,2.5285,2.2723;-1.6673,1.8864,-.465;-1.0065,1.6299,-1.1395;-1.183,-2.1233,.3304;-.6803,-1.7051,1.059;-3.2318,-.3889,-.1857;-3.7808,-.3386,.6062;-2.5223,-1.0411,.0317;.3691,-.8124,2.2531;.3454,-.9848,3.2021;.2316,.1561,2.1424;2.2453,1.4586,-.1049;2.4178,.5079,.0652;1.5774,1.6993,.5678; 0.7640550 0.6600063 0.6135842 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 513 RedAO= T EigKep= 1.35D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 560 560 560 560 560 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.337684411361 -688.354508081195 -0.016823669834 -688.354578957717 -0.000070876522 -688.354591772740 -0.000012815022 -688.354598681961 -0.000006909222 -688.354598739112 -0.000000057151 -688.354598746203 -0.000000007091 -688.354598746634 -0.000000000431 -688.354598747 8 6.859036446774e+02 -2.852432308811e+03 8.657307598880e+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. PT1140.300S Sat Oct 1 03:06:22 2022 -19.12993 -19.12973 -19.12930 -19.12860 -19.11997 -19.11467 -19.11324 -19.11322 -19.11275 -1.02865 -1.02166 -1.01675 -1.01232 -1.00880 -1.00373 -0.99708 -0.99134 -0.98885 -0.54631 -0.54442 -0.53598 -0.53258 -0.52767 -0.52475 -0.52092 -0.51949 -0.51876 -0.44720 -0.43204 -0.41689 -0.40844 -0.39928 -0.39362 -0.38656 -0.38125 -0.36582 -0.33276 -0.33160 -0.32730 -0.32520 -0.32172 -0.31952 -0.31721 -0.31489 -0.31286 0.00336 0.03982 0.04653 0.04918 0.07381 0.08019 0.09852 0.09967 0.10406 0.11560 0.12440 0.13113 0.13809 0.14047 0.14364 0.15009 0.15644 0.17210 0.17714 0.17968 0.19027 0.19619 0.20194 0.20794 0.21116 0.21798 0.22271 0.23009 0.23283 0.23941 0.24752 0.25585 0.25676 0.26071 0.26646 0.26713 0.26966 0.27544 0.27887 0.28591 0.29130 0.29539 0.29788 0.30048 0.31504 0.34728 0.36183 0.38005 0.41271 0.42327 0.44822 0.46221 0.47412 0.48381 0.48962 0.49207 0.50053 0.50747 0.51595 0.52019 0.53106 0.53864 0.53968 0.54459 0.55062 0.55633 0.56389 0.57286 0.58020 0.59461 0.59737 0.61886 0.63417 0.65309 0.65660 0.66761 0.67396 0.68583 0.69571 0.70335 0.71318 0.71823 0.72928 0.74144 0.75096 0.77887 0.78986 0.80150 0.82850 0.83864 0.84384 0.84779 0.85247 0.85774 0.86809 0.86955 0.87644 0.87931 0.88818 0.89902 0.90631 0.90816 0.91583 0.91761 0.92570 0.93605 0.93992 0.95493 0.95669 0.96367 0.96437 0.98221 0.98762 0.99383 1.00056 1.01932 1.01970 1.02959 1.03389 1.04739 1.05197 1.05903 1.06348 1.06979 1.07559 1.08709 1.09017 1.09596 1.10398 1.11270 1.11874 1.13605 1.14372 1.14658 1.16371 1.17229 1.18425 1.19161 1.19602 1.21507 1.22573 1.23446 1.24705 1.26593 1.27048 1.27924 1.28084 1.28764 1.30201 1.32025 1.32142 1.34323 1.35772 1.36863 1.37357 1.38116 1.40315 1.40958 1.41959 1.44192 1.45886 1.46735 1.48563 1.49595 1.50708 1.50820 1.52172 1.52710 1.54551 1.55586 1.56984 1.57998 1.58434 1.59103 1.60642 1.61626 1.64170 1.67999 1.68698 1.72391 1.74221 1.74931 1.76059 1.78085 1.79564 1.82000 1.87029 1.88698 1.91865 1.95629 2.00669 2.04968 2.06022 2.07416 2.09585 2.11153 2.15017 2.21031 2.21960 2.23115 2.25444 2.25948 2.26939 2.31048 2.32288 2.35104 2.38173 2.67279 2.71609 2.72172 2.74073 2.74846 2.76353 2.77430 2.79811 2.79995 2.81969 2.83646 2.86378 2.87702 2.89187 2.93741 2.96535 2.99616 3.03317 3.08434 3.10839 3.13401 3.16754 3.17712 3.19034 3.20679 3.21925 3.22339 3.23669 3.25093 3.25806 3.26881 3.30108 3.32107 3.33221 3.35528 3.35994 3.37226 3.39001 3.39613 3.40499 3.41284 3.41554 3.42494 3.43840 3.44653 3.45256 3.46427 3.47045 3.48360 3.49056 3.49781 3.50271 3.50688 3.52118 3.52263 3.53038 3.53968 3.56379 3.57231 3.58435 3.60735 3.61899 3.64339 3.79847 3.81435 3.84141 3.85654 3.88584 3.92204 3.92727 3.94717 4.00967 4.01359 4.02531 4.04290 4.06022 4.07772 4.11256 4.13393 4.13995 4.14794 4.15632 4.17128 4.18592 4.20083 4.20474 4.22654 4.24018 4.25965 4.27951 4.30342 4.33663 4.34760 4.35911 4.37747 4.38486 4.40832 4.41717 4.44997 4.63635 4.64228 4.65034 4.65675 4.66613 4.68489 4.74987 4.76991 4.81674 4.81914 4.83564 4.85028 4.87554 4.88785 4.89305 4.90268 4.90826 4.93633 5.03635 5.03876 5.04925 5.05286 5.06042 5.14238 5.15804 5.15985 5.17088 5.18692 5.19117 5.20824 5.21589 5.23830 5.25064 5.25631 5.26548 5.28445 5.28751 5.28891 5.30238 5.32012 5.33421 5.34179 5.34368 5.35614 5.36302 5.36906 5.38894 5.39188 5.40338 5.40953 5.41296 5.42737 5.43119 5.44193 5.45087 5.46442 5.46952 5.47723 5.48305 5.51413 5.53675 5.54264 5.55389 5.56870 5.58007 5.58825 5.59222 5.59765 5.60350 5.61898 5.62317 5.63005 5.64392 5.67107 5.68439 5.70548 5.71734 5.73646 5.74709 5.77133 5.78376 5.78911 5.80256 5.84149 5.85193 5.87901 5.90638 5.93086 5.93940 5.95701 6.93587 6.94957 6.95659 6.97726 6.98396 6.99369 7.00282 7.00830 7.01823 7.02813 7.04934 7.05616 7.06502 7.07975 7.10497 7.12086 7.12893 7.18551 14.37121 14.37302 14.37791 14.38024 14.38323 14.38369 14.38922 14.39297 14.39814 14.40138 14.40342 14.40899 14.41076 14.41884 14.43665 14.44276 14.45183 14.45772 14.46572 14.46741 14.47515 14.47746 14.48191 14.48745 14.51076 14.51169 14.51887 14.66752 14.67273 14.67468 14.68541 14.68668 14.69626 14.70608 14.70823 14.71819 15.05026 15.05533 15.06319 15.06486 15.07380 15.07725 15.08310 15.08401 15.09219 50.01412 50.01872 50.02678 50.03825 50.04795 50.07002 50.08395 50.10448 50.10853 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 -0.818169 0.401953 0.396360 0.461098 0.475616 0.417829 -0.737098 0.319681 -0.770769 0.304672 0.441390 0.478708 -0.773057 0.316112 -0.873469 0.417048 -0.862605 0.425019 -0.819612 0.295629 0.505673 -0.740949 0.316913 0.443570 -0.832797 0.413386 0.397866 -0.00000 -0.8035 1.5294 1.3851 2.2143 -83.4051 -68.3198 -29.3216 -0.7729 -12.8630 7.2567 -23.0563 -7.9710 31.0273 -0.7729 -12.8630 7.2567 -50.5676 18.3731 2.9683 9.2683 0.0276 21.3964 15.7407 2.7584 -1.9773 -1.2426 -1260.0764 -919.8636 -370.5943 4.3695 -129.3060 -12.8855 97.5388 -44.2229 3.1325 -439.8625 -298.1407 -144.2794 10.8091 -31.9014 -4.2509 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3545987 RMSD=6.423e-09 Dipole=-0.735996,-0.4649477,0.0331626 Quadrupole=-5.4821156,21.3403228,-15.8582072,12.1574098,-4.4530238,3.9162399 PG=C01 [X(H18O9)] 0 2.2310952571 -0.5204457976 1.5348974739 0 1.7831671844 -1.241003166 1.0487368469 0 2.2688513119 0.2137899275 0.8911074973 0 -1.9724794489 0.4960990225 -1.5216541955 0 -2.0750967402 -0.6734429852 0.3658654634 0 1.5566512625 0.1822497125 -1.5041666936 0 1.9400450297 1.5523680238 -0.3601502129 0 2.5239658271 2.2930888169 -0.563277437 0 -0.48546214 2.2495197141 0.7321562005 0 -0.6633783367 3.1266812947 1.093416381 0 1.1063062289 1.941293607 -0.0122052622 0 -0.4203771752 1.637820944 1.506926175 0 -1.7641224978 -1.3704013024 0.9975959144 0 -2.5285754717 -1.9238477865 1.1978095121 0 -2.3791002544 0.6955603063 -0.6495197091 0 -1.7719091726 1.3362437563 -0.2273456174 0 1.2803266923 -0.6079101577 -2.0113738693 0 1.065574586 -1.2725196836 -1.3253191043 0 -1.138039974 0.1125530011 -3.0624623939 0 -1.5252191449 -0.670372492 -3.4726358974 0 -0.2595753149 -0.1819995285 -2.7195513102 0 0.6362818367 -2.3331411391 0.0941459492 0 0.6714484358 -3.296573462 0.0572042791 0 -0.2661642551 -2.0991612721 0.4103952486 0 -0.2254211494 0.3129531668 2.6424184476 0 0.6710436365 0.0225826998 2.3693244801 0 -0.8218189112 -0.3281151592 2.2065730337