Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF8 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:.9964,-1.3478,-1.8808;.9036,-1.7346,-.9892;.1733,-.8383,-2.0038;-2.2282,.2057,-.3859;3.3202,.815,-1.4627;-.9438,-2.2852,1.2461;1.7332,.219,1.649;2.1407,.4576,.7968;-1.2485,.344,-1.9514;-.7371,1.1593,-1.73;.9271,.7713,1.6865;-1.7046,.5398,-2.7759;2.4662,.7609,-1.0235;2.0102,-.027,-1.4048;-2.553,.2059,.5338;-2.3572,-.697,.8668;-1.9048,-2.304,1.4466;-1.9543,-2.2413,2.4058;.245,2.456,-1.1237;-.0379,2.368,-.1938;1.1026,1.992,-1.1506;.7301,-2.1157,.7995;1.3027,-2.8239,1.1103;1.1061,-1.2804,1.1787;-.5719,1.7421,1.4616;-1.3405,1.1763,1.1925;-.9047,2.3505,2.1282; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211479/Gau-19419.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211479/" 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 CONF8 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 6 6 7 7 7 8 9 9 10 11 13 13 15 15 16 17 19 19 20 22 22 25 25 2 3 14 22 9 9 15 13 17 22 8 11 24 13 10 12 19 25 14 21 16 26 17 18 20 21 25 23 24 26 27 0.9762 0.9759 1.7317 1.8371 1.8498 1.852 0.9753 0.9619 0.9819 1.7407 0.9743 0.9779 1.6919 1.8738 0.9875 0.9624 1.7359 1.8 0.987 1.8415 0.9821 1.6869 1.7673 0.9625 0.976 0.9755 1.8485 0.9623 0.9914 0.9917 0.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 3 8 8 11 7 3 3 3 4 4 10 5 5 5 8 8 14 4 4 16 6 6 16 10 10 20 2 2 2 6 6 23 11 11 11 20 20 26 1 1 1 7 7 7 8 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 25 25 25 3 14 14 11 24 24 13 4 10 12 10 12 12 8 14 21 14 21 21 16 26 26 16 18 18 20 21 21 6 23 24 23 24 24 20 26 27 26 27 27 103.9916 96.1328 97.4799 103.8874 97.4124 101.8702 164.1469 112.5069 97.8182 118.0411 98.397 119.25 105.637 127.3677 106.1819 126.0379 99.5504 92.6714 99.4884 104.6621 97.4176 104.6667 99.5622 104.6255 104.7488 95.8272 97.6172 103.7779 111.1519 114.2606 99.3154 114.6859 110.4056 105.7139 93.0921 111.8199 122.8659 100.0289 120.4215 106.3021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 1 1 9 17 9 7 1 15 19 13 7 15 1 1 9 17 9 7 1 15 19 13 7 15 2 3 4 6 10 11 14 16 20 21 24 26 2 3 4 6 10 11 14 16 20 21 24 26 22 9 15 22 19 25 13 17 25 19 22 25 22 9 15 22 19 25 13 17 25 19 22 25 4 6 6 4 14 1 10 1 1 3 3 1 4 6 6 4 14 1 10 1 1 3 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.8293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.1775 175.8295 174.5157 174.8191 170.8975 173.2892 177.1946 165.5962 168.5822 173.5171 173.5837 189.585 168.7057 166.7248 179.8446 187.4229 182.7992 172.7556 178.1473 182.7709 170.2839 179.2825 175.9373 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 2 2 2 14 14 14 2 2 2 3 3 3 3 3 3 14 14 14 8 8 8 11 11 11 8 8 8 24 24 24 3 3 10 10 12 12 3 3 4 4 12 12 5 5 8 8 14 14 4 4 26 26 4 4 4 16 16 16 16 16 16 18 18 18 11 24 7 7 7 10 10 10 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 7 7 8 8 8 19 19 19 19 19 19 9 9 9 9 9 9 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 17 17 17 17 25 25 25 25 25 25 22 22 22 22 22 22 8 8 13 13 13 25 25 25 25 25 25 4 10 12 4 10 12 5 8 21 5 8 21 6 23 24 6 23 24 2 6 23 2 6 23 20 26 27 20 26 27 16 26 16 26 16 26 20 21 20 21 20 21 10 20 10 20 10 20 6 18 6 18 11 20 27 11 20 27 2 23 24 2 23 24 13 13 5 14 21 11 26 27 11 26 27 -1.5185 99.228 -149.3765 -97.928 2.8186 114.214 122.5847 -11.4404 -104.6228 -132.9434 93.0315 -0.1508 29.7941 164.4053 -84.7249 127.4232 -97.9657 12.9042 -16.5078 -131.6779 101.2643 88.823 -26.3471 -153.4048 -0.0979 100.7538 -129.2391 -99.1659 1.6858 131.6929 -25.2462 79.6694 -125.4268 -20.5111 122.3949 -132.6895 -100.8364 3.4282 12.328 116.5926 136.5568 -119.1786 120.0886 -143.9494 -96.9016 -0.9397 2.67 98.6319 54.9386 162.6223 -46.1494 61.5343 -78.3889 17.0442 142.43 28.1862 123.6193 -110.9949 -56.2471 171.8059 51.8063 -163.6187 64.4343 -55.5654 -57.6726 46.5588 -157.595 -38.6434 61.4467 96.4482 -15.6173 -131.2887 -0.9641 -113.0296 131.2991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 315 A 306 A 468 315 615.8636053938 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= 2.13D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 19 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00239 0.00243 0.00301 0.00365 0.00380 0.00451 0.00683 0.00990 0.01038 0.01184 0.01347 0.01864 0.02046 0.02312 0.02743 0.03043 0.03272 0.03314 0.03729 0.03826 0.03952 0.04048 0.04292 0.04347 0.04424 0.04504 0.04611 0.04718 0.04964 0.05014 0.05070 0.05168 0.05323 0.05415 0.05582 0.05728 0.05792 0.05927 0.05991 0.06165 0.06181 0.06360 0.06406 0.06808 0.06910 0.07052 0.07161 0.07415 0.07617 0.07892 0.08003 0.08551 0.09161 0.09706 0.10582 0.11386 0.38454 0.39788 0.41643 0.46418 0.47177 0.48023 0.48466 0.49174 0.49414 0.49809 0.50155 0.51712 0.52402 0.54970 0.55008 0.55060 0.55071 0.59606 -4.30861200e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 1.84975 1.84996 3.36219 3.49094 3.48184 3.47463 1.85008 1.82293 1.85923 3.33638 1.84747 1.85173 3.28640 3.50042 1.86681 1.82389 3.34321 3.42265 1.86496 3.47532 1.85581 3.28407 3.40211 1.82356 1.84923 1.84824 3.48495 1.82414 1.87133 1.87053 1.82296 1.82632 1.71565 1.71602 1.82393 1.72407 1.83352 2.92284 1.88011 1.72484 2.11020 1.72607 2.08758 1.85288 2.24461 1.86638 2.24736 1.73424 1.49780 1.77545 1.83649 1.71704 1.84750 1.75251 1.83572 1.91507 1.69655 1.71361 1.82375 1.90858 2.04150 1.69433 2.01760 1.91786 1.85217 1.50722 1.93378 2.16868 1.76309 2.17801 1.86315 3.07037 3.11749 3.11849 3.01644 3.02640 3.01634 2.96364 3.10029 2.93101 2.94044 2.99359 2.97455 3.30325 2.96113 2.93183 3.18744 3.29936 3.17418 2.95683 3.09942 3.22173 3.03085 3.15568 3.07549 -0.06610 1.69789 -2.60366 -1.79430 -0.03032 1.95132 2.09662 -0.27161 -1.77266 -2.34955 1.56540 0.06435 0.53158 2.91574 -1.43553 2.26117 -1.63786 0.29406 -0.32724 -2.27235 1.76507 1.53500 -0.41010 -2.65587 -0.02549 1.71492 -2.29384 -1.80081 -0.06040 2.21403 -0.40720 1.45837 -2.16828 -0.30271 2.14276 -2.27485 -1.71769 0.11712 0.17188 2.00670 2.35812 -2.09026 2.12967 -2.45083 -1.72391 -0.02122 -0.00236 1.70032 0.95758 2.87623 -0.83457 1.08408 -1.28589 0.24744 2.54194 0.58769 2.12102 -1.86767 -0.93387 3.00626 0.88373 -2.91476 1.02537 -1.09716 -1.20403 0.68344 -2.59477 -0.48939 1.27711 1.70195 -0.22388 -2.29768 -0.01383 -1.93966 2.26972 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00003 0.00001 0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00002 -0.00003 -0.00004 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00013 0.00014 -0.00006 0.00041 0.00013 0.00041 0.00003 0.00005 -0.00000 0.00071 0.00015 0.00010 0.00076 -0.00080 0.00010 0.00002 -0.00017 0.00061 0.00015 -0.00024 -0.00000 0.00060 0.00080 0.00003 0.00015 0.00012 -0.00010 0.00003 -0.00003 -0.00001 0.00004 -0.00015 -0.00036 -0.00011 -0.00023 0.00063 -0.00032 -0.00032 0.00035 -0.00051 -0.00002 -0.00011 -0.00015 0.00032 -0.00073 0.00020 0.00025 0.00073 -0.00034 0.00010 -0.00006 -0.00033 -0.00017 -0.00024 0.00007 -0.00003 0.00018 0.00003 -0.00024 -0.00033 0.00009 -0.00032 0.00009 0.00006 0.00038 0.00016 -0.00023 -0.00033 -0.00003 0.00018 0.00023 0.00112 -0.00059 -0.00059 -0.00015 0.00064 0.00010 0.00000 0.00093 -0.00018 -0.00020 -0.00023 -0.00005 -0.00076 -0.00003 0.00074 0.00001 0.00030 0.00035 -0.00046 0.00006 -0.00058 0.00079 -0.00026 -0.00042 -0.00014 -0.00038 -0.00028 0.00028 0.00003 0.00014 0.00022 0.00059 0.00089 -0.00001 0.00036 0.00066 0.00018 -0.00023 0.00013 0.00011 -0.00029 0.00007 -0.00003 0.00050 -0.00008 -0.00017 0.00035 -0.00022 0.00047 0.00047 0.00033 -0.00007 -0.00007 -0.00021 0.00003 -0.00017 0.00049 0.00028 0.00001 -0.00019 -0.00053 -0.00074 -0.00023 -0.00044 -0.00055 -0.00076 0.00058 0.00074 -0.00054 -0.00038 0.00019 0.00035 -0.00007 -0.00006 0.00013 0.00015 -0.00040 -0.00032 -0.00012 -0.00061 -0.00053 -0.00033 0.00050 0.00063 -0.00001 0.00065 0.00077 0.00014 -0.00301 -0.00320 0.00263 0.00318 0.00320 -0.00026 -0.00002 -0.00061 -0.00036 -0.00012 -0.00071 -0.00003 -0.00003 -0.00003 -0.00024 -0.00035 -0.00001 -0.00003 -0.00003 -0.00003 -0.00013 -0.00000 -0.00004 -0.00001 -0.00049 -0.00004 -0.00003 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0.00027 -0.00063 0.00008 0.00046 0.00001 0.00024 0.00054 -0.00051 0.00008 -0.00041 0.00072 -0.00028 -0.00050 -0.00020 -0.00033 -0.00038 0.00021 0.00008 0.00004 0.00021 0.00066 0.00085 -0.00000 0.00044 0.00063 0.00017 -0.00011 0.00015 0.00010 -0.00019 0.00007 -0.00003 0.00029 -0.00015 -0.00008 0.00024 -0.00020 0.00053 0.00060 0.00039 -0.00006 0.00002 -0.00019 0.00008 -0.00036 0.00062 0.00018 0.00023 -0.00021 -0.00072 -0.00088 -0.00033 -0.00048 -0.00055 -0.00070 0.00080 0.00113 -0.00066 -0.00033 0.00036 0.00069 -0.00028 -0.00037 0.00012 0.00002 -0.00022 -0.00005 0.00007 -0.00043 -0.00025 -0.00014 0.00053 0.00064 0.00019 0.00076 0.00087 0.00042 -0.00313 -0.00351 0.00260 0.00325 0.00333 -0.00017 0.00018 -0.00030 -0.00030 0.00006 -0.00043 1.84985 1.85006 3.36211 3.49112 3.48162 3.47503 1.85009 1.82295 1.85920 3.33696 1.84761 1.85179 3.28715 3.49912 1.86687 1.82389 3.34290 3.42317 1.86505 3.47451 1.85577 3.28483 3.40294 1.82357 1.84933 1.84835 3.48443 1.82413 1.87126 1.87048 1.82298 1.82619 1.71527 1.71592 1.82380 1.72478 1.83298 2.92224 1.88055 1.72422 2.11010 1.72609 2.08746 1.85313 2.24363 1.86656 2.24758 1.73525 1.49756 1.77560 1.83644 1.71668 1.84715 1.75222 1.83574 1.91496 1.69687 1.71367 1.82354 1.90840 2.04151 1.69409 2.01769 1.91786 1.85246 1.50741 1.93342 2.16847 1.76313 2.17815 1.86332 3.07148 3.11669 3.11822 3.01648 3.02701 3.01639 2.96344 3.10082 2.93064 2.94034 2.99344 2.97482 3.30262 2.96121 2.93230 3.18745 3.29961 3.17472 2.95632 3.09949 3.22132 3.03157 3.15540 3.07500 -0.06629 1.69756 -2.60403 -1.79409 -0.03023 1.95136 2.09684 -0.27095 -1.77182 -2.34955 1.56584 0.06498 0.53176 2.91563 -1.43538 2.26127 -1.63804 0.29414 -0.32728 -2.27206 1.76491 1.53492 -0.40986 -2.65607 -0.02496 1.71552 -2.29345 -1.80086 -0.06038 2.21384 -0.40712 1.45801 -2.16766 -0.30253 2.14299 -2.27506 -1.71842 0.11624 0.17156 2.00621 2.35757 -2.09096 2.13048 -2.44969 -1.72457 -0.02155 -0.00200 1.70101 0.95730 2.87586 -0.83446 1.08410 -1.28611 0.24739 2.54201 0.58726 2.12077 -1.86780 -0.93334 3.00690 0.88392 -2.91399 1.02625 -1.09673 -1.20717 0.67993 -2.59217 -0.48614 1.28044 1.70178 -0.22370 -2.29798 -0.01413 -1.93960 2.26929 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000011 0.001749 0.000346 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.801590e-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 6 6 7 7 7 8 9 9 10 11 13 13 15 15 16 17 19 19 20 22 22 25 25 2 3 14 22 9 9 15 13 17 22 8 11 24 13 10 12 19 25 14 21 16 26 17 18 20 21 25 23 24 26 27 0.9788 0.979 1.7792 1.8473 1.8425 1.8387 0.979 0.9647 0.9839 1.7655 0.9776 0.9799 1.7391 1.8523 0.9879 0.9652 1.7691 1.8112 0.9869 1.8391 0.9821 1.7379 1.8003 0.965 0.9786 0.978 1.8442 0.9653 0.9903 0.9898 0.9647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 3 8 8 11 7 3 3 3 4 4 10 5 5 5 8 8 14 4 4 16 6 6 16 10 10 20 2 2 2 6 6 23 11 11 11 20 20 26 1 1 1 7 7 7 8 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 25 25 25 3 14 14 11 24 24 13 4 10 12 10 12 12 8 14 21 14 21 21 16 26 26 16 18 18 20 21 21 6 23 24 23 24 24 20 26 27 26 27 27 104.6403 98.2993 98.3209 104.5033 98.7822 105.0532 167.4665 107.7222 98.8259 120.9055 98.8966 119.6093 106.1623 128.6066 106.9355 128.7644 99.3649 85.8178 101.7255 105.2232 98.3789 105.8542 100.4115 105.1788 109.7252 97.205 98.1825 104.4932 109.3535 116.9693 97.0779 115.5999 109.8854 106.1214 86.3572 110.7972 124.2559 101.0177 124.7908 106.7506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 1 9 17 9 7 1 15 19 13 7 15 1 1 9 17 9 7 1 15 19 13 7 2 3 4 6 10 11 14 16 20 21 24 26 2 3 4 6 10 11 14 16 20 21 24 22 9 15 22 19 25 13 17 25 19 22 25 22 9 15 22 19 25 13 17 25 19 22 4 6 6 4 14 1 10 1 1 3 3 1 4 6 6 4 14 1 10 1 1 3 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.9191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.6187 178.6763 172.8292 173.4001 172.8234 169.8043 177.6333 167.9344 168.4746 171.52 170.429 189.2624 169.6603 167.9816 182.6271 189.0396 181.8671 169.4138 177.5836 184.5916 173.6548 180.8073 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 2 2 2 14 14 14 2 2 2 3 3 3 3 3 3 14 14 14 8 8 8 11 11 11 8 8 8 24 24 24 3 3 10 10 12 12 3 3 4 4 12 12 5 5 8 8 14 14 4 4 26 26 4 4 4 16 16 16 16 16 16 18 18 18 11 24 7 7 7 10 10 10 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 7 7 8 8 8 19 19 19 19 19 9 9 9 9 9 9 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 17 17 17 17 25 25 25 25 25 25 22 22 22 22 22 22 8 8 13 13 13 25 25 25 25 25 4 10 12 4 10 12 5 8 21 5 8 21 6 23 24 6 23 24 2 6 23 2 6 23 20 26 27 20 26 27 16 26 16 26 16 26 20 21 20 21 20 21 10 20 10 20 10 20 6 18 6 18 11 20 27 11 20 27 2 23 24 2 23 24 13 13 5 14 21 11 26 27 11 26 -3.787 97.2819 -149.1787 -102.806 -1.737 111.8024 120.1275 -15.5624 -101.5661 -134.6192 89.6909 3.6871 30.4574 167.0597 -82.2496 129.5555 -93.8422 16.8485 -18.7496 -130.196 101.1309 87.9492 -23.4972 -152.1704 -1.4604 98.2577 -131.4271 -103.1785 -3.4604 126.8548 -23.3309 83.5586 -124.2334 -17.3439 122.7711 -130.3393 -98.4166 6.7104 9.8482 114.9752 135.1102 -119.7628 122.0213 -140.422 -98.7726 -1.2159 -0.1353 97.4213 54.8652 164.7957 -47.8175 62.113 -73.6761 14.1775 145.6425 33.672 121.5255 -107.0094 -53.5069 172.246 50.6339 -167.0033 58.7496 -62.8625 -68.9861 39.1581 -148.6694 -28.0401 73.1731 97.5145 -12.8274 -131.6475 -0.7925 -111.1344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0264646424 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:.9964,-1.3478,-1.8808;.9036,-1.7346,-.9892;.1733,-.8383,-2.0038;-2.2282,.2057,-.3859;3.3202,.815,-1.4627;-.9438,-2.2852,1.2461;1.7332,.219,1.649;2.1407,.4576,.7968;-1.2485,.344,-1.9514;-.7371,1.1593,-1.73;.9271,.7713,1.6865;-1.7046,.5398,-2.7759;2.4662,.7609,-1.0235;2.0102,-.027,-1.4048;-2.553,.206,.5338;-2.3572,-.697,.8668;-1.9048,-2.304,1.4466;-1.9543,-2.2413,2.4058;.2449,2.4559,-1.1237;-.0379,2.368,-.1938;1.1026,1.992,-1.1506;.7301,-2.1157,.7995;1.3027,-2.8239,1.1103;1.1061,-1.2804,1.1787;-.5719,1.7421,1.4616;-1.3405,1.1763,1.1925;-.9047,2.3505,2.1282; 0.000000 0.976243 0.000000 0.975878 1.538205 0.000000 3.878949 3.733226 3.078058 0.000000 3.201965 3.544627 3.595744 5.684731 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0.6541990 0.5807143 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= 2.38D-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 -2.56373843e-01 7.43748799e-01 7.91768502e-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 0.001560295 -0.000741839 -0.002078474 -0.000453060 -0.001596720 0.003003957 -0.002830678 0.001469810 -0.000650004 0.001055899 0.000095577 -0.003067187 0.002834712 0.000679673 -0.001058200 0.002800860 0.000041197 -0.000457310 0.001228054 -0.000911429 0.002262930 0.001377070 0.001082220 -0.002982704 0.000109421 -0.001943971 0.001099926 0.000442043 0.001147443 0.000138625 -0.002316979 0.002032877 0.000159022 -0.001654981 0.000139995 -0.002439840 -0.001042085 0.001818974 0.002266074 0.000040760 -0.001431093 -0.001156729 -0.001846018 0.000709121 0.001065193 -0.000366781 -0.001445812 0.000317066 -0.002501021 -0.000508950 -0.001105423 -0.000688665 -0.000440955 0.002879958 -0.000980739 0.001923043 -0.001896876 -0.000709740 -0.000218368 0.003127118 0.002856812 -0.001265282 -0.000007707 -0.001602352 -0.000343664 -0.002037102 0.001553074 -0.002674269 0.000960584 0.000580878 0.000446497 0.000376266 0.002162101 0.000028371 -0.000941320 -0.000892055 0.000057360 0.000077477 -0.000716825 0.001850191 0.002144680 0.003127118 0.001572599 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.330904057391 -688.330905276130 -0.000001218739 -688.330905278740 -0.000000002610 -688.330905290147 -0.000000011407 -688.330905290469 -0.000000000322 -688.330905290509 -0.000000000040 -688.330905291 6 6.859652134731e+02 -2.850785707703e+03 8.648032337659e+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) PT8167.100S Sat Oct 1 08:11:30 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 -0.751862 0.381197 0.380413 0.355740 0.350836 0.428473 -0.719379 0.364867 -0.752257 0.406403 0.381592 0.336151 -0.787570 0.415697 -0.764253 0.419595 -0.750738 0.314420 -0.722171 0.366930 0.376944 -0.764671 0.332959 0.421225 -0.783188 0.418928 0.343720 -0.00000 -19.12937 -19.12871 -19.12858 -19.12731 -19.12217 -19.11523 -19.11508 -19.11402 -19.11238 -1.02850 -1.02097 -1.01799 -1.01609 -1.00894 -1.00152 -0.99941 -0.99389 -0.98984 -0.54414 -0.54145 -0.53897 -0.53554 -0.53154 -0.52509 -0.52310 -0.52161 -0.52009 -0.44757 -0.42624 -0.42079 -0.40733 -0.40105 -0.38892 -0.38654 -0.38334 -0.36407 -0.33019 -0.32889 -0.32651 -0.32575 -0.32247 -0.31928 -0.31710 -0.31689 -0.31533 0.00471 0.04111 0.04689 0.05172 0.07308 0.09032 0.09554 0.10152 0.10269 0.11956 0.12406 0.13103 0.13958 0.14392 0.14998 0.15193 0.15522 0.16855 0.17874 0.18367 0.19669 0.19773 0.20110 0.20449 0.21416 0.21859 0.22674 0.23130 0.24140 0.24619 0.25432 0.25590 0.26000 0.26403 0.26780 0.27188 0.27926 0.28501 0.28639 0.28914 0.29310 0.29631 0.29778 0.30560 0.32286 0.33022 0.37685 0.42835 0.45426 0.45964 0.46656 0.47016 0.47857 0.50438 0.51209 0.52618 0.53942 0.54578 0.55116 0.57025 0.57342 0.57689 0.58313 0.60178 0.60913 0.62735 0.63125 0.63848 0.64609 0.66518 0.67727 0.68825 0.92462 0.94178 0.96028 0.96646 0.97256 0.99699 1.00077 1.00397 1.01835 1.02290 1.03922 1.04266 1.04689 1.05257 1.06192 1.06364 1.06843 1.07918 1.08124 1.09295 1.10304 1.11267 1.11955 1.12586 1.13572 1.14298 1.17487 1.22055 1.23783 1.24380 1.27157 1.28564 1.29339 1.29805 1.30067 1.31818 1.33606 1.34299 1.35190 1.36311 1.39277 1.39953 1.40307 1.40825 1.44681 1.45502 1.46007 1.46845 1.47518 1.48343 1.50247 1.50869 1.52890 1.53899 1.57976 1.59109 1.60452 1.61600 1.62942 1.65906 1.68615 1.70210 1.71575 1.72360 1.74281 1.76177 1.78900 1.79348 1.80256 1.81943 1.82259 1.83218 2.02459 2.03922 2.04271 2.05401 2.05898 2.15370 2.23656 2.26840 2.27756 2.29932 2.33134 2.35250 2.37897 2.38718 2.40299 2.42768 2.44015 2.46075 2.52542 2.54928 2.57089 2.58170 2.60627 2.68298 2.69704 2.70399 2.71517 2.71834 2.74409 2.76211 2.78772 2.79786 2.80411 2.82378 2.85556 2.87272 3.06588 3.07117 3.08384 3.09026 3.09313 3.09951 3.10219 3.11617 3.11896 3.13240 3.14578 3.15666 3.16081 3.16584 3.17522 3.19658 3.20546 3.21497 3.27957 3.30132 3.31187 3.31708 3.32684 3.33668 3.34729 3.35457 3.40951 3.69081 3.70174 3.70702 3.72110 3.72427 3.73855 3.74194 3.74878 3.75635 3.89912 3.91287 3.92043 3.92937 3.93660 3.93829 3.94860 3.95394 3.96333 5.00214 5.00762 5.01964 5.02256 5.03269 5.04305 5.05862 5.07360 5.08299 5.36283 5.38032 5.39548 5.42202 5.44731 5.45937 5.47333 5.50135 5.53576 5.65224 5.65612 5.66140 5.66625 5.68032 5.68990 5.71381 5.75112 5.78682 49.88010 49.91049 49.91668 49.91991 49.92433 49.92905 49.93839 49.95073 49.97880 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 -0.758221 0.382235 0.383420 0.364372 0.362818 0.419000 -0.740652 0.371005 -0.745927 0.400349 0.389004 0.339957 -0.780745 0.401525 -0.768344 0.413354 -0.747225 0.317221 -0.738847 0.375342 0.381499 -0.751827 0.335532 0.412967 -0.777344 0.406256 0.353276 -0.00000 -2.06638542e-01 7.54416096e-01 9.01231100e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5252 1.9175 2.2907 3.0332 -60.6538 -56.9949 -61.8806 -0.3620 12.0100 2.5917 -0.8107 2.8482 -2.0375 -0.3620 12.0100 2.5917 -20.8452 40.7573 -14.2484 6.0294 52.6927 33.1885 5.3961 -55.1521 21.8577 -7.0387 -1074.7902 -782.6471 -636.5681 -105.7243 125.8239 42.0214 9.9443 38.3546 9.1971 -361.3218 -311.7994 -221.9101 19.4704 30.8433 25.0456 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3309053 7.177E-9 2.965E-5 -2.2913129,-4.2360724,6.5273853,-5.3617106,-2.6239002,-4.3072124 C01 [X(H18O9)] 0.9558047 -0.107496 0.7063587 0.000028333 -0.000011606 -0.000029984 -0.000001108 0.000003717 0.000035976 -0.000026868 0.000038837 -0.000001591 -0.000004240 -0.000001071 0.000012389 0.000010148 0.000001468 0.000034577 -0.000008246 0.000009444 -0.000000042 0.000024569 -0.000068372 -0.000002357 0.000054512 0.000133711 -0.000024832 -0.000014134 0.000015220 -0.000005402 0.000040552 -0.000002497 -0.000006070 -0.000030056 -0.000027776 -0.000016764 0.000005189 -0.000012374 0.000007528 -0.000079324 -0.000023970 0.000016704 0.000002120 -0.000002730 -0.000029027 -0.000041311 -0.000023067 -0.000026988 0.000021387 0.000027863 -0.000001060 0.000004261 -0.000018338 0.000014764 0.000001560 -0.000001142 -0.000014618 -0.000045950 -0.000001551 -0.000027466 0.000009085 0.000000535 0.000047853 0.000052184 -0.000041945 0.000025909 0.000033201 0.000007278 0.000005774 -0.000014655 -0.000001703 -0.000016194 -0.000053029 -0.000015354 0.000000347 -0.000017424 0.000036311 -0.000007374 0.000051737 -0.000017780 0.000015869 -0.000002492 -0.000003107 -0.000007920 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:.9425,-1.3705,-1.8526;.8614,-1.753,-.9553;.13,-.837,-1.9686;-2.1949,.187,-.4244;3.3829,.8054,-1.5016;-.9324,-2.3238,1.3136;1.7031,.2791,1.5654;2.0948,.5075,.6992;-1.2468,.3874,-1.987;-.7326,1.1972,-1.751;.8955,.8312,1.6227;-1.7145,.5952,-2.8053;2.5127,.7486,-1.0892;2.0669,-.0468,-1.4669;-2.5537,.1804,.4865;-2.3606,-.7178,.8332;-1.9037,-2.3385,1.4702;-2.0048,-2.3517,2.4298;.2974,2.4619,-1.0659;.0041,2.3693,-.1369;1.1493,1.9827,-1.1025;.7619,-2.1706,.8415;1.3488,-2.8666,1.1623;1.1317,-1.3188,1.1854;-.6265,1.8054,1.5017;-1.3875,1.2356,1.2257;-.9541,2.3894,2.1961; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF8 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:.9425,-1.3705,-1.8526;.8614,-1.753,-.9553;.13,-.837,-1.9686;-2.1949,.187,-.4244;3.3829,.8054,-1.5016;-.9324,-2.3238,1.3136;1.7031,.2791,1.5654;2.0948,.5075,.6992;-1.2468,.3874,-1.987;-.7326,1.1972,-1.751;.8955,.8312,1.6227;-1.7145,.5952,-2.8053;2.5127,.7486,-1.0892;2.0669,-.0468,-1.4669;-2.5537,.1804,.4865;-2.3606,-.7178,.8332;-1.9037,-2.3385,1.4702;-2.0048,-2.3517,2.4298;.2974,2.4619,-1.0659;.0041,2.3693,-.1369;1.1493,1.9827,-1.1025;.7619,-2.1706,.8415;1.3488,-2.8666,1.1623;1.1317,-1.3188,1.1854;-.6265,1.8054,1.5017;-1.3875,1.2356,1.2257;-.9541,2.3894,2.1961; Optimization 9Agua-solo CONF8 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/CONF8/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 6 6 7 7 7 8 9 9 10 11 13 13 15 15 16 17 19 19 20 22 22 25 25 2 3 14 22 9 9 15 13 17 22 8 11 24 13 10 12 19 25 14 21 16 26 17 18 20 21 25 23 24 26 27 0.9788 0.979 1.7792 1.8473 1.8425 1.8387 0.979 0.9647 0.9839 1.7655 0.9776 0.9799 1.7391 1.8523 0.9879 0.9652 1.7691 1.8112 0.9869 1.8391 0.9821 1.7379 1.8003 0.965 0.9786 0.978 1.8442 0.9653 0.9903 0.9898 0.9647 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 3 8 8 11 7 3 3 3 4 4 10 5 5 5 8 8 14 4 4 16 6 6 16 10 10 20 2 2 2 6 6 23 11 11 11 20 20 26 1 1 1 7 7 7 8 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 25 25 25 3 14 14 11 24 24 13 4 10 12 10 12 12 8 14 21 14 21 21 16 26 26 16 18 18 20 21 21 6 23 24 23 24 24 20 26 27 26 27 27 104.6403 98.2993 98.3209 104.5033 98.7822 105.0532 167.4665 107.7222 98.8259 120.9055 98.8966 119.6093 106.1623 128.6066 106.9355 128.7644 99.3649 85.8178 101.7255 105.2232 98.3789 105.8542 100.4115 105.1788 109.7252 97.205 98.1825 104.4932 109.3535 116.9693 97.0779 115.5999 109.8854 106.1214 86.3572 110.7972 124.2559 101.0177 124.7908 106.7506 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 1 1 9 17 9 7 1 15 19 13 7 15 1 1 9 17 9 7 1 15 19 13 7 15 2 3 4 6 10 11 14 16 20 21 24 26 2 3 4 6 10 11 14 16 20 21 24 26 22 9 15 22 19 25 13 17 25 19 22 25 22 9 15 22 19 25 13 17 25 19 22 25 4 6 6 4 14 1 10 1 1 3 3 1 4 6 6 4 14 1 10 1 1 3 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.9191 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.6187 178.6763 172.8292 173.4001 172.8234 169.8043 177.6333 167.9344 168.4746 171.52 170.429 189.2624 169.6603 167.9816 182.6271 189.0396 181.8671 169.4138 177.5836 184.5916 173.6548 180.8073 176.2127 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 2 2 2 14 14 14 2 2 2 3 3 3 3 3 3 14 14 14 8 8 8 11 11 11 8 8 8 24 24 24 3 3 10 10 12 12 3 3 4 4 12 12 5 5 8 8 14 14 4 4 26 26 4 4 4 16 16 16 16 16 16 18 18 18 11 24 7 7 7 10 10 10 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 7 7 8 8 8 19 19 19 19 19 19 9 9 9 9 9 9 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 17 17 17 17 25 25 25 25 25 25 22 22 22 22 22 22 8 8 13 13 13 25 25 25 25 25 25 4 10 12 4 10 12 5 8 21 5 8 21 6 23 24 6 23 24 2 6 23 2 6 23 20 26 27 20 26 27 16 26 16 26 16 26 20 21 20 21 20 21 10 20 10 20 10 20 6 18 6 18 11 20 27 11 20 27 2 23 24 2 23 24 13 13 5 14 21 11 26 27 11 26 27 -3.787 97.2819 -149.1787 -102.806 -1.737 111.8024 120.1275 -15.5624 -101.5661 -134.6192 89.6909 3.6871 30.4574 167.0597 -82.2496 129.5555 -93.8422 16.8485 -18.7496 -130.196 101.1309 87.9492 -23.4972 -152.1704 -1.4604 98.2577 -131.4271 -103.1785 -3.4604 126.8548 -23.3309 83.5586 -124.2334 -17.3439 122.7711 -130.3393 -98.4166 6.7104 9.8482 114.9752 135.1102 -119.7628 122.0213 -140.422 -98.7726 -1.2159 -0.1353 97.4213 54.8652 164.7957 -47.8175 62.113 -73.6761 14.1775 145.6425 33.672 121.5255 -107.0094 -53.5069 172.246 50.6339 -167.0033 58.7496 -62.8625 -68.9861 39.1581 -148.6694 -28.0401 73.1731 97.5145 -12.8274 -131.6475 -0.7925 -111.1344 130.0455 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00018 0.00049 0.00077 0.00111 0.00132 0.00162 0.00182 0.00219 0.00230 0.00272 0.00292 0.00345 0.00373 0.00435 0.00451 0.00512 0.00546 0.00600 0.00609 0.00689 0.00725 0.00743 0.00792 0.00832 0.00876 0.00894 0.00927 0.00976 0.01031 0.01060 0.01108 0.01136 0.01154 0.01255 0.01268 0.01329 0.01376 0.01435 0.01474 0.01488 0.01537 0.01611 0.01646 0.01701 0.01748 0.01797 0.01889 0.02073 0.03524 0.04069 0.04249 0.04355 0.04415 0.04434 0.04699 0.04898 0.06324 0.32249 0.33890 0.36036 0.40976 0.41782 0.43352 0.43741 0.44249 0.44518 0.44977 0.45414 0.47448 0.47612 0.52639 0.52677 0.52721 0.52836 0.52844 Angle between quadratic step and forces= 74.16 degrees. 1 2 3 0.00290885 0.00001121 0.00000000 0.00004605 0.00000807 0.00000807 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 1.84975 1.84996 3.36219 3.49094 3.48184 3.47463 1.85008 1.82293 1.85923 3.33638 1.84747 1.85173 3.28640 3.50042 1.86681 1.82389 3.34321 3.42265 1.86496 3.47532 1.85581 3.28407 3.40211 1.82356 1.84923 1.84824 3.48495 1.82414 1.87133 1.87053 1.82296 1.82632 1.71565 1.71602 1.82393 1.72407 1.83352 2.92284 1.88011 1.72484 2.11020 1.72607 2.08758 1.85288 2.24461 1.86638 2.24736 1.73424 1.49780 1.77545 1.83649 1.71704 1.84750 1.75251 1.83572 1.91507 1.69655 1.71361 1.82375 1.90858 2.04150 1.69433 2.01760 1.91786 1.85217 1.50722 1.93378 2.16868 1.76309 2.17801 1.86315 3.07037 3.11749 3.11849 3.01644 3.02640 3.01634 2.96364 3.10029 2.93101 2.94044 2.99359 2.97455 3.30325 2.96113 2.93183 3.18744 3.29936 3.17418 2.95683 3.09942 3.22173 3.03085 3.15568 3.07549 -0.06610 1.69789 -2.60366 -1.79430 -0.03032 1.95132 2.09662 -0.27161 -1.77266 -2.34955 1.56540 0.06435 0.53158 2.91574 -1.43553 2.26117 -1.63786 0.29406 -0.32724 -2.27235 1.76507 1.53500 -0.41010 -2.65587 -0.02549 1.71492 -2.29384 -1.80081 -0.06040 2.21403 -0.40720 1.45837 -2.16828 -0.30271 2.14276 -2.27485 -1.71769 0.11712 0.17188 2.00670 2.35812 -2.09026 2.12967 -2.45083 -1.72391 -0.02122 -0.00236 1.70032 0.95758 2.87623 -0.83457 1.08408 -1.28589 0.24744 2.54194 0.58769 2.12102 -1.86767 -0.93387 3.00626 0.88373 -2.91476 1.02537 -1.09716 -1.20403 0.68344 -2.59477 -0.48939 1.27711 1.70195 -0.22388 -2.29768 -0.01383 -1.93966 2.26972 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00003 0.00001 0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00002 -0.00003 -0.00004 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00018 -0.00003 -0.00118 -0.00168 0.00060 -0.00004 -0.00002 0.00000 -0.00008 0.00033 -0.00007 -0.00020 -0.00460 0.00014 -0.00003 -0.00173 0.00125 -0.00001 -0.00290 -0.00009 0.00200 0.00130 -0.00002 0.00009 0.00011 -0.00158 -0.00002 -0.00000 -0.00018 -0.00002 -0.00044 -0.00197 -0.00081 -0.00007 0.00192 -0.00131 -0.00248 0.00205 -0.00073 -0.00196 0.00057 0.00006 0.00015 -0.00704 0.00049 0.00475 0.00474 -0.00352 0.00212 0.00020 -0.00045 -0.00248 -0.00130 -0.00001 -0.00125 0.00118 0.00011 0.00014 0.00438 -0.00201 0.00048 -0.00113 -0.00191 0.00007 -0.00221 -0.00119 0.00211 0.00043 0.00033 -0.00001 -0.00046 -0.00219 0.00068 -0.00022 0.00116 -0.00017 -0.00191 0.00155 -0.00018 -0.00087 0.00100 0.00058 -0.00061 0.00078 -0.00001 0.00019 0.00032 0.00165 -0.00105 -0.00027 0.00091 0.00161 -0.00008 -0.00043 -0.00226 -0.00154 -0.00225 -0.00010 0.00062 -0.00009 -0.00658 -0.00151 0.00167 -0.00746 -0.00239 0.00079 0.00079 0.00175 0.00169 -0.00046 0.00049 0.00044 0.00237 -0.00252 0.00052 0.00271 -0.00218 0.00085 0.00199 0.00156 0.00285 0.00035 -0.00008 0.00121 0.00358 0.00087 0.00383 0.00113 0.00341 0.00071 -0.00284 -0.00250 -0.00073 -0.00039 -0.00057 -0.00023 0.00781 0.00896 -0.00291 -0.00176 0.00140 0.00255 -0.00522 -0.00616 -0.00429 -0.00524 0.00185 -0.00044 -0.00004 0.00155 -0.00074 -0.00034 0.00287 0.00243 0.00461 0.00487 0.00442 0.00660 -0.02477 -0.02557 0.02315 0.02404 0.02545 -0.00025 0.00117 0.00094 -0.00052 0.00090 0.00066 0.00012 0.00017 -0.00002 -0.00119 -0.00168 0.00060 -0.00003 -0.00002 0.00001 -0.00008 0.00033 -0.00008 -0.00020 -0.00460 0.00014 -0.00003 -0.00173 0.00124 -0.00001 -0.00290 -0.00009 0.00200 0.00130 -0.00002 0.00010 0.00012 -0.00157 -0.00002 -0.00000 -0.00018 -0.00002 -0.00044 -0.00197 -0.00081 -0.00009 0.00193 -0.00131 -0.00252 0.00205 -0.00073 -0.00196 0.00057 0.00006 0.00015 -0.00702 0.00048 0.00474 0.00474 -0.00354 0.00211 0.00020 -0.00045 -0.00248 -0.00131 -0.00001 -0.00124 0.00118 0.00011 0.00014 0.00439 -0.00202 0.00048 -0.00112 -0.00192 0.00006 -0.00221 -0.00119 0.00210 0.00042 0.00033 -0.00001 -0.00045 -0.00220 0.00068 -0.00023 0.00116 -0.00018 -0.00190 0.00155 -0.00018 -0.00088 0.00100 0.00058 -0.00061 0.00078 -0.00001 0.00019 0.00032 0.00166 -0.00105 -0.00027 0.00090 0.00160 -0.00008 -0.00043 -0.00226 -0.00153 -0.00225 -0.00010 0.00063 -0.00009 -0.00658 -0.00153 0.00167 -0.00746 -0.00241 0.00079 0.00079 0.00175 0.00169 -0.00046 0.00050 0.00044 0.00240 -0.00249 0.00054 0.00271 -0.00218 0.00085 0.00200 0.00156 0.00285 0.00036 -0.00007 0.00121 0.00358 0.00088 0.00384 0.00113 0.00342 0.00071 -0.00284 -0.00250 -0.00073 -0.00039 -0.00057 -0.00023 0.00783 0.00898 -0.00291 -0.00176 0.00140 0.00255 -0.00522 -0.00616 -0.00429 -0.00523 0.00185 -0.00044 -0.00004 0.00155 -0.00074 -0.00034 0.00288 0.00244 0.00461 0.00487 0.00443 0.00660 -0.02476 -0.02555 0.02318 0.02404 0.02543 -0.00025 0.00118 0.00094 -0.00052 0.00090 0.00067 1.84988 1.85013 3.36217 3.48976 3.48016 3.47523 1.85005 1.82291 1.85924 3.33629 1.84779 1.85165 3.28620 3.49581 1.86694 1.82386 3.34148 3.42389 1.86496 3.47243 1.85572 3.28607 3.40342 1.82354 1.84933 1.84835 3.48338 1.82412 1.87133 1.87035 1.82295 1.82588 1.71368 1.71521 1.82383 1.72601 1.83221 2.92032 1.88215 1.72411 2.10824 1.72664 2.08764 1.85303 2.23759 1.86685 2.25210 1.73899 1.49426 1.77756 1.83669 1.71658 1.84503 1.75121 1.83571 1.91382 1.69773 1.71372 1.82389 1.91296 2.03948 1.69481 2.01648 1.91594 1.85223 1.50500 1.93258 2.17078 1.76351 2.17834 1.86314 3.06992 3.11529 3.11917 3.01621 3.02756 3.01616 2.96175 3.10184 2.93083 2.93956 2.99459 2.97513 3.30265 2.96191 2.93182 3.18763 3.29968 3.17584 2.95578 3.09915 3.22264 3.03245 3.15560 3.07506 -0.06835 1.69635 -2.60590 -1.79440 -0.02969 1.95123 2.09004 -0.27314 -1.77099 -2.35701 1.56299 0.06514 0.53237 2.91749 -1.43383 2.26071 -1.63736 0.29451 -0.32484 -2.27484 1.76560 1.53771 -0.41228 -2.65502 -0.02349 1.71649 -2.29098 -1.80045 -0.06047 2.21525 -0.40362 1.45925 -2.16445 -0.30158 2.14618 -2.27414 -1.72053 0.11461 0.17115 2.00630 2.35755 -2.09049 2.13751 -2.44184 -1.72682 -0.02298 -0.00096 1.70287 0.95236 2.87007 -0.83887 1.07884 -1.28404 0.24700 2.54190 0.58924 2.12028 -1.86801 -0.93099 3.00869 0.88834 -2.90989 1.02980 -1.09056 -1.22880 0.65788 -2.57159 -0.46535 1.30254 1.70170 -0.22270 -2.29674 -0.01435 -1.93876 2.27039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000011 0.012855 0.002913 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.277001e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.7025354812 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) -0.0260571880 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.978846 0.000000 0.978955 1.549480 0.000000 3.782768 3.658769 2.972905 0.000000 3.288398 3.633493 3.673827 5.714417 0.000000 3.801230 2.948125 3.756620 3.304357 6.028206 0.000000 3.870776 3.345452 4.026087 4.377479 3.536241 3.712745 0.000000 3.371492 3.060858 3.575667 4.445988 2.567415 4.190176 0.977637 0.000000 2.810934 3.176500 1.842510 1.838696 4.673766 4.282917 4.618759 4.289093 0.000000 3.067518 3.446412 2.220197 2.217771 4.141600 4.672130 4.215870 3.804366 0.987871 0.000000 4.114397 3.650442 4.033186 3.762556 3.993617 3.659347 0.979894 1.547835 4.221001 3.763867 0.000000 3.439650 3.946091 2.480554 2.462919 5.265654 5.108552 5.557220 5.176877 0.965160 1.561482 5.145452 0.000000 2.745742 3.000487 2.994115 4.787360 0.964653 5.204001 2.814688 1.852341 3.882030 3.342326 3.158554 4.564839 0.000000 1.779197 2.150919 2.151282 4.393741 1.568168 4.681040 3.071352 2.236082 3.382287 3.076645 3.418891 4.062371 0.986895 0.000000 4.483367 4.180884 3.776849 0.979022 6.291762 3.095764 4.392534 4.664852 2.805172 3.058814 3.689465 3.422279 5.336102 5.021736 0.000000 4.306973 3.827678 3.750588 1.558147 6.384253 2.202122 4.247749 4.622711 3.227319 3.604921 3.691227 3.921734 5.440078 5.034233 0.982050 0.000000 4.480926 3.724372 4.267940 3.170613 6.831056 0.983865 4.457574 4.968076 4.451314 4.924268 4.231556 5.188633 5.965283 5.444632 2.781269 1.800321 0.000000 5.290361 4.475658 5.118279 3.824601 7.378992 1.548020 4.627806 5.289224 5.252128 5.629504 4.381076 6.014475 6.511669 6.088930 3.238732 2.311939 0.964988 0.000000 3.965216 4.253956 3.424279 3.434901 3.528968 5.484291 3.696466 3.188369 2.745331 1.769149 3.200882 3.249372 2.800592 3.096056 3.967899 4.558774 5.858398 6.378909 0.000000 4.220305 4.289348 3.694757 3.111396 3.965372 5.000620 3.186410 2.921707 2.985906 2.126442 2.501374 3.636153 3.134734 3.444086 3.423797 4.007910 5.327871 5.736835 0.978571 0.000000 3.442362 3.749725 3.120858 3.855893 2.556218 5.358817 3.213482 2.513254 3.011393 2.139860 2.969397 3.609165 1.839063 2.256945 4.414210 4.833099 5.883213 6.419640 0.978045 1.547006 0.000000 2.816211 1.847328 3.174021 3.987964 4.606148 1.765534 2.722388 2.994890 4.310287 4.505173 3.104732 5.203948 3.913387 3.397413 4.080061 3.443895 2.743822 3.195268 5.031340 4.705613 4.602120 0.000000 3.390164 2.441685 3.925234 4.939686 4.971701 2.349821 3.191219 3.486506 5.219558 5.416087 3.753851 6.091763 4.415144 3.921703 4.997105 4.299417 3.309403 3.621873 5.870565 5.559796 5.355860 0.965292 0.000000 3.044353 2.200925 3.344134 3.990715 4.098783 2.299371 1.739087 2.121171 4.316553 4.292825 2.206760 5.262129 3.369699 3.086616 4.039677 3.561097 3.214731 3.528858 4.478661 4.077084 4.016841 0.990267 1.563097 0.000000 4.878549 4.573085 4.426899 2.964610 5.108353 4.144715 2.785788 3.119935 3.816634 3.310758 1.811187 4.604222 4.205274 4.415659 2.717589 3.133748 4.336360 4.476816 2.806679 1.844158 3.157054 4.262912 5.083777 3.598942 0.000000 4.658015 4.329670 4.098994 2.115294 5.511738 3.589429 3.252955 3.596279 3.325782 3.048083 2.352293 4.094654 4.561463 4.563714 1.737854 2.217441 3.619516 3.834014 3.097427 2.253536 3.523300 4.045988 4.931493 3.587939 0.989842 0.000000 5.841836 5.512467 5.378635 3.641084 5.915356 4.795134 3.451335 3.883017 4.646772 4.129161 2.485549 5.367683 5.050156 5.336611 3.218929 3.672989 4.876711 4.861752 3.494614 2.522230 3.933256 5.057065 5.830794 4.373047 0.964671 1.568687 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:-.7425,1.5751,-1.7725;-.0232,1.8335,-1.161;-.5807,.6277,-1.9586;1.1048,-1.6452,-1.047;-3.4046,1.652,.1565;2.5973,1.1168,-.0162;-.4867,1.0098,2.0482;-1.3031,1.0765,1.5145;-.4026,-1.2056,-2.0037;-1.0854,-1.4408,-1.3296;-.2526,.0587,2.0207;-.626,-1.706,-2.7982;-2.6024,1.1176,.1949;-2.0428,1.3836,-.5733;1.7943,-1.8504,-.383;2.3591,-1.0481,-.3413;3.3135,.4735,-.219;3.8639,.4499,.5733;-2.1416,-1.6422,.0753;-1.436,-1.7393,.7464;-2.436,-.7136,.1623;1.1755,2.1384,.2112;1.3555,3.0591,.4387;.6158,1.7784,.9444;.1129,-1.6939,1.7463;.7974,-1.8037,1.0398;.3341,-2.3187,2.4472; 0.8003861 0.6541990 0.5807143 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= 2.38D-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 -688.330905290493 -688.330905290 1 6.859652109669e+02 -2.850785680201e+03 8.648032087696e+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= 3.91D+01 1.18D+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= 1.19D+00 1.32D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.33D-02 1.24D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.59D-05 5.04D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.09D-08 2.28D-05. 51 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 4.66D-11 5.47D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 3.53D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 459 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.719 -0.522 98.669 -0.893 -0.677 98.093 93.908 -1.098 91.803 0.177 -0.603 91.065 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4348.800S Sat Oct 1 08:20:35 2022 -19.12937 -19.12871 -19.12858 -19.12730 -19.12216 -19.11523 -19.11508 -19.11402 -19.11238 -1.02850 -1.02097 -1.01799 -1.01609 -1.00894 -1.00152 -0.99941 -0.99389 -0.98984 -0.54414 -0.54145 -0.53897 -0.53554 -0.53154 -0.52509 -0.52310 -0.52161 -0.52009 -0.44757 -0.42624 -0.42079 -0.40733 -0.40105 -0.38892 -0.38654 -0.38334 -0.36407 -0.33019 -0.32889 -0.32651 -0.32575 -0.32247 -0.31928 -0.31710 -0.31689 -0.31533 0.00471 0.04111 0.04689 0.05172 0.07308 0.09032 0.09554 0.10152 0.10269 0.11956 0.12406 0.13103 0.13958 0.14392 0.14998 0.15193 0.15522 0.16855 0.17874 0.18367 0.19669 0.19773 0.20110 0.20449 0.21416 0.21859 0.22674 0.23130 0.24140 0.24619 0.25432 0.25590 0.26000 0.26403 0.26780 0.27188 0.27926 0.28501 0.28639 0.28914 0.29310 0.29631 0.29778 0.30560 0.32286 0.33022 0.37685 0.42835 0.45426 0.45964 0.46656 0.47016 0.47857 0.50438 0.51209 0.52618 0.53942 0.54578 0.55116 0.57025 0.57342 0.57689 0.58313 0.60178 0.60913 0.62735 0.63125 0.63848 0.64609 0.66518 0.67727 0.68825 0.92462 0.94178 0.96028 0.96646 0.97256 0.99699 1.00077 1.00397 1.01835 1.02290 1.03922 1.04266 1.04689 1.05257 1.06192 1.06364 1.06843 1.07918 1.08124 1.09295 1.10304 1.11267 1.11955 1.12586 1.13572 1.14298 1.17487 1.22055 1.23783 1.24380 1.27157 1.28564 1.29339 1.29805 1.30067 1.31818 1.33606 1.34299 1.35190 1.36311 1.39277 1.39953 1.40307 1.40825 1.44681 1.45502 1.46007 1.46845 1.47518 1.48343 1.50247 1.50869 1.52890 1.53899 1.57976 1.59109 1.60452 1.61600 1.62942 1.65906 1.68615 1.70210 1.71575 1.72360 1.74281 1.76177 1.78900 1.79348 1.80256 1.81943 1.82259 1.83218 2.02459 2.03922 2.04271 2.05401 2.05898 2.15370 2.23656 2.26840 2.27756 2.29932 2.33134 2.35250 2.37897 2.38718 2.40299 2.42768 2.44015 2.46075 2.52542 2.54928 2.57089 2.58170 2.60627 2.68298 2.69704 2.70399 2.71517 2.71834 2.74409 2.76211 2.78772 2.79786 2.80411 2.82378 2.85556 2.87272 3.06588 3.07117 3.08384 3.09026 3.09313 3.09951 3.10219 3.11617 3.11896 3.13240 3.14578 3.15666 3.16081 3.16584 3.17522 3.19658 3.20546 3.21497 3.27957 3.30132 3.31187 3.31708 3.32684 3.33668 3.34729 3.35457 3.40951 3.69081 3.70174 3.70702 3.72110 3.72427 3.73855 3.74194 3.74878 3.75635 3.89912 3.91287 3.92043 3.92937 3.93660 3.93829 3.94860 3.95394 3.96333 5.00214 5.00762 5.01965 5.02256 5.03269 5.04305 5.05862 5.07360 5.08299 5.36283 5.38032 5.39548 5.42202 5.44731 5.45937 5.47333 5.50135 5.53576 5.65224 5.65612 5.66140 5.66625 5.68032 5.68990 5.71381 5.75112 5.78682 49.88010 49.91049 49.91668 49.91991 49.92433 49.92905 49.93839 49.95073 49.97880 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 -0.758221 0.382235 0.383420 0.364372 0.362818 0.419000 -0.740652 0.371005 -0.745927 0.400349 0.389004 0.339957 -0.780745 0.401525 -0.768344 0.413354 -0.747225 0.317221 -0.738847 0.375342 0.381499 -0.751827 0.335532 0.412967 -0.777344 0.406256 0.353276 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 0.007434 0.019357 -0.005621 -0.016403 0.009381 -0.011003 0.017995 -0.003328 -0.017812 -0.00000 -2.06638603e-01 7.54415897e-01 9.01231004e-01 1.01718561e+02 -5.21838162e-01 9.86694976e+01 -8.93233977e-01 -6.77205597e-01 9.80928686e+01 -10.9652 -3.4112 -0.0013 -0.0009 -0.0006 11.3061 36.1467 51.0124 57.9525 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 36.0994 50.7751 57.9413 62.1362 65.8620 69.7715 76.0682 105.0817 162.5062 173.4821 181.1208 188.3987 192.4456 200.6513 207.0787 213.2435 215.6138 225.1096 227.7099 233.4107 244.4406 258.1943 261.4232 271.1531 279.6855 302.1051 403.8754 420.0109 443.4366 460.6508 485.0994 518.5271 530.7082 558.5009 579.3899 604.6620 624.8240 668.3858 688.5711 702.6352 708.0885 714.6366 746.3875 785.1649 809.5142 861.1973 896.4064 922.7696 1598.6901 1599.6081 1600.6734 1607.2099 1621.4686 1630.0362 1635.1972 1641.6540 1647.2669 3266.1043 3277.6442 3319.1936 3348.0002 3404.4408 3461.8483 3496.6233 3508.2363 3524.0215 3531.8508 3542.2940 3548.3807 3570.5136 3827.8577 3829.8575 3831.2035 3835.9980 3836.1836 5.4226 5.9763 6.7604 6.2041 6.9720 6.5613 7.2921 7.7546 1.8378 4.0100 5.1620 4.9028 4.1359 3.4617 5.1916 6.6064 4.7609 2.4592 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143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9425,-1.3705,-1.8526;.8614,-1.753,-.9553;.13,-.837,-1.9686;-2.1949,.187,-.4244;3.3829,.8054,-1.5016;-.9324,-2.3238,1.3136;1.7031,.2791,1.5654;2.0948,.5075,.6992;-1.2468,.3874,-1.987;-.7326,1.1972,-1.751;.8955,.8312,1.6227;-1.7145,.5952,-2.8053;2.5127,.7486,-1.0892;2.0669,-.0468,-1.4669;-2.5537,.1804,.4865;-2.3606,-.7178,.8332;-1.9037,-2.3385,1.4702;-2.0048,-2.3517,2.4298;.2974,2.4619,-1.0659;.0041,2.3693,-.1369;1.1493,1.9827,-1.1025;.7619,-2.1706,.8415;1.3488,-2.8666,1.1623;1.1317,-1.3188,1.1854;-.6265,1.8054,1.5017;-1.3875,1.2356,1.2257;-.9541,2.3894,2.1961; 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:.9425,-1.3705,-1.8526;.8614,-1.753,-.9553;.13,-.837,-1.9686;-2.1949,.187,-.4244;3.3829,.8054,-1.5016;-.9324,-2.3238,1.3136;1.7031,.2791,1.5654;2.0948,.5075,.6992;-1.2468,.3874,-1.987;-.7326,1.1972,-1.751;.8955,.8312,1.6227;-1.7145,.5952,-2.8053;2.5127,.7486,-1.0892;2.0669,-.0468,-1.4669;-2.5537,.1804,.4865;-2.3606,-.7178,.8332;-1.9037,-2.3385,1.4702;-2.0048,-2.3517,2.4298;.2974,2.4619,-1.0659;.0041,2.3693,-.1369;1.1493,1.9827,-1.1025;.7619,-2.1706,.8415;1.3488,-2.8666,1.1623;1.1317,-1.3188,1.1854;-.6265,1.8054,1.5017;-1.3875,1.2356,1.2257;-.9541,2.3894,2.1961; 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 CONF8 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.7025354812 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) -0.0260571880 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978846 0.000000 0.978955 1.549480 0.000000 3.782768 3.658769 2.972905 0.000000 3.288398 3.633493 3.673827 5.714417 0.000000 3.801230 2.948125 3.756620 3.304357 6.028206 0.000000 3.870776 3.345452 4.026087 4.377479 3.536241 3.712745 0.000000 3.371492 3.060858 3.575667 4.445988 2.567415 4.190176 0.977637 0.000000 2.810934 3.176500 1.842510 1.838696 4.673766 4.282917 4.618759 4.289093 0.000000 3.067518 3.446412 2.220197 2.217771 4.141600 4.672130 4.215870 3.804366 0.987871 0.000000 4.114397 3.650442 4.033186 3.762556 3.993617 3.659347 0.979894 1.547835 4.221001 3.763867 0.000000 3.439650 3.946091 2.480554 2.462919 5.265654 5.108552 5.557220 5.176877 0.965160 1.561482 5.145452 0.000000 2.745742 3.000487 2.994115 4.787360 0.964653 5.204001 2.814688 1.852341 3.882030 3.342326 3.158554 4.564839 0.000000 1.779197 2.150919 2.151282 4.393741 1.568168 4.681040 3.071352 2.236082 3.382287 3.076645 3.418891 4.062371 0.986895 0.000000 4.483367 4.180884 3.776849 0.979022 6.291762 3.095764 4.392534 4.664852 2.805172 3.058814 3.689465 3.422279 5.336102 5.021736 0.000000 4.306973 3.827678 3.750588 1.558147 6.384253 2.202122 4.247749 4.622711 3.227319 3.604921 3.691227 3.921734 5.440078 5.034233 0.982050 0.000000 4.480926 3.724372 4.267940 3.170613 6.831056 0.983865 4.457574 4.968076 4.451314 4.924268 4.231556 5.188633 5.965283 5.444632 2.781269 1.800321 0.000000 5.290361 4.475658 5.118279 3.824601 7.378992 1.548020 4.627806 5.289224 5.252128 5.629504 4.381076 6.014475 6.511669 6.088930 3.238732 2.311939 0.964988 0.000000 3.965216 4.253956 3.424279 3.434901 3.528968 5.484291 3.696466 3.188369 2.745331 1.769149 3.200882 3.249372 2.800592 3.096056 3.967899 4.558774 5.858398 6.378909 0.000000 4.220305 4.289348 3.694757 3.111396 3.965372 5.000620 3.186410 2.921707 2.985906 2.126442 2.501374 3.636153 3.134734 3.444086 3.423797 4.007910 5.327871 5.736835 0.978571 0.000000 3.442362 3.749725 3.120858 3.855893 2.556218 5.358817 3.213482 2.513254 3.011393 2.139860 2.969397 3.609165 1.839063 2.256945 4.414210 4.833099 5.883213 6.419640 0.978045 1.547006 0.000000 2.816211 1.847328 3.174021 3.987964 4.606148 1.765534 2.722388 2.994890 4.310287 4.505173 3.104732 5.203948 3.913387 3.397413 4.080061 3.443895 2.743822 3.195268 5.031340 4.705613 4.602120 0.000000 3.390164 2.441685 3.925234 4.939686 4.971701 2.349821 3.191219 3.486506 5.219558 5.416087 3.753851 6.091763 4.415144 3.921703 4.997105 4.299417 3.309403 3.621873 5.870565 5.559796 5.355860 0.965292 0.000000 3.044353 2.200925 3.344134 3.990715 4.098783 2.299371 1.739087 2.121171 4.316553 4.292825 2.206760 5.262129 3.369699 3.086616 4.039677 3.561097 3.214731 3.528858 4.478661 4.077084 4.016841 0.990267 1.563097 0.000000 4.878549 4.573085 4.426899 2.964610 5.108353 4.144715 2.785788 3.119935 3.816634 3.310758 1.811187 4.604222 4.205274 4.415659 2.717589 3.133748 4.336360 4.476816 2.806679 1.844158 3.157054 4.262912 5.083777 3.598942 0.000000 4.658015 4.329670 4.098994 2.115294 5.511738 3.589429 3.252955 3.596279 3.325782 3.048083 2.352293 4.094654 4.561463 4.563714 1.737854 2.217441 3.619516 3.834014 3.097427 2.253536 3.523300 4.045988 4.931493 3.587939 0.989842 0.000000 5.841836 5.512467 5.378635 3.641084 5.915356 4.795134 3.451335 3.883017 4.646772 4.129161 2.485549 5.367683 5.050156 5.336611 3.218929 3.672989 4.876711 4.861752 3.494614 2.522230 3.933256 5.057065 5.830794 4.373047 0.964671 1.568687 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:-.7425,1.5751,-1.7725;-.0232,1.8335,-1.161;-.5807,.6277,-1.9586;1.1048,-1.6452,-1.047;-3.4046,1.652,.1565;2.5973,1.1168,-.0162;-.4867,1.0098,2.0482;-1.3031,1.0765,1.5145;-.4026,-1.2056,-2.0037;-1.0854,-1.4408,-1.3296;-.2526,.0587,2.0207;-.626,-1.706,-2.7982;-2.6024,1.1176,.1949;-2.0428,1.3836,-.5733;1.7943,-1.8504,-.383;2.3591,-1.0481,-.3413;3.3135,.4735,-.219;3.8639,.4499,.5733;-2.1416,-1.6422,.0753;-1.436,-1.7393,.7464;-2.436,-.7136,.1623;1.1755,2.1384,.2112;1.3555,3.0591,.4387;.6158,1.7784,.9444;.1129,-1.6939,1.7463;.7974,-1.8037,1.0398;.3341,-2.3187,2.4472; 0.8003861 0.6541990 0.5807143 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= 2.38D-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 -688.330905290515 -688.330905291 1 6.859652146729e+02 -2.850785681031e+03 8.648032058938e+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. PT79.300S Sat Oct 1 08:20:46 2022 -19.12937 -19.12871 -19.12858 -19.12731 -19.12217 -19.11523 -19.11508 -19.11402 -19.11238 -1.02850 -1.02097 -1.01799 -1.01609 -1.00894 -1.00152 -0.99941 -0.99389 -0.98984 -0.54414 -0.54145 -0.53897 -0.53554 -0.53154 -0.52509 -0.52310 -0.52161 -0.52009 -0.44757 -0.42624 -0.42079 -0.40733 -0.40105 -0.38892 -0.38654 -0.38334 -0.36407 -0.33019 -0.32889 -0.32651 -0.32575 -0.32247 -0.31928 -0.31710 -0.31689 -0.31533 0.00471 0.04111 0.04689 0.05172 0.07308 0.09032 0.09554 0.10152 0.10269 0.11956 0.12406 0.13103 0.13958 0.14392 0.14998 0.15193 0.15522 0.16855 0.17874 0.18367 0.19669 0.19773 0.20110 0.20449 0.21416 0.21859 0.22674 0.23130 0.24140 0.24619 0.25432 0.25590 0.26000 0.26403 0.26780 0.27188 0.27926 0.28501 0.28639 0.28914 0.29310 0.29631 0.29778 0.30560 0.32286 0.33022 0.37685 0.42835 0.45426 0.45964 0.46656 0.47016 0.47857 0.50438 0.51209 0.52618 0.53942 0.54578 0.55116 0.57025 0.57342 0.57689 0.58313 0.60178 0.60913 0.62735 0.63125 0.63848 0.64609 0.66518 0.67727 0.68825 0.92462 0.94178 0.96028 0.96646 0.97256 0.99699 1.00077 1.00397 1.01835 1.02290 1.03922 1.04266 1.04689 1.05257 1.06192 1.06364 1.06843 1.07918 1.08124 1.09295 1.10304 1.11267 1.11955 1.12586 1.13572 1.14298 1.17487 1.22055 1.23783 1.24380 1.27157 1.28564 1.29339 1.29805 1.30067 1.31818 1.33606 1.34299 1.35190 1.36311 1.39277 1.39953 1.40307 1.40825 1.44681 1.45502 1.46007 1.46845 1.47518 1.48343 1.50247 1.50869 1.52890 1.53899 1.57976 1.59109 1.60452 1.61600 1.62942 1.65906 1.68615 1.70210 1.71575 1.72360 1.74281 1.76177 1.78900 1.79348 1.80256 1.81943 1.82259 1.83218 2.02459 2.03922 2.04271 2.05401 2.05898 2.15370 2.23656 2.26840 2.27756 2.29932 2.33134 2.35250 2.37897 2.38718 2.40299 2.42768 2.44015 2.46075 2.52542 2.54928 2.57089 2.58170 2.60627 2.68298 2.69704 2.70399 2.71517 2.71834 2.74409 2.76211 2.78772 2.79786 2.80411 2.82378 2.85556 2.87272 3.06588 3.07117 3.08384 3.09026 3.09313 3.09951 3.10219 3.11617 3.11896 3.13240 3.14578 3.15666 3.16081 3.16584 3.17522 3.19658 3.20546 3.21497 3.27957 3.30132 3.31187 3.31708 3.32684 3.33668 3.34729 3.35457 3.40951 3.69081 3.70174 3.70702 3.72110 3.72427 3.73855 3.74194 3.74878 3.75635 3.89912 3.91287 3.92043 3.92937 3.93661 3.93829 3.94860 3.95394 3.96333 5.00214 5.00762 5.01964 5.02256 5.03269 5.04305 5.05862 5.07360 5.08299 5.36283 5.38032 5.39548 5.42202 5.44731 5.45937 5.47333 5.50135 5.53576 5.65224 5.65612 5.66140 5.66625 5.68032 5.68990 5.71381 5.75112 5.78682 49.88010 49.91049 49.91668 49.91991 49.92433 49.92905 49.93839 49.95073 49.97880 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 -0.758221 0.382235 0.383420 0.364372 0.362818 0.419000 -0.740652 0.371005 -0.745927 0.400349 0.389004 0.339957 -0.780746 0.401525 -0.768344 0.413354 -0.747225 0.317222 -0.738847 0.375342 0.381499 -0.751827 0.335532 0.412967 -0.777344 0.406256 0.353276 -0.00000 -0.5252 1.9175 2.2907 3.0332 -60.6538 -56.9949 -61.8806 -0.3620 12.0100 2.5917 -0.8107 2.8482 -2.0375 -0.3620 12.0100 2.5917 -20.8452 40.7573 -14.2484 6.0294 52.6927 33.1885 5.3961 -55.1521 21.8577 -7.0387 -1074.7901 -782.6471 -636.5681 -105.7243 125.8239 42.0214 9.9442 38.3546 9.1971 -361.3217 -311.7994 -221.9101 19.4704 30.8433 25.0456 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF8water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3309053 RMSD=1.916e-09 Dipole=0.9558047,-0.107496,0.7063586 Quadrupole=-2.2913131,-4.236073,6.5273861,-5.361712,-2.623901,-4.3072124 PG=C01 [X(H18O9)] 0 0.9424900451 -1.3705446086 -1.8526486503 0 0.8613537308 -1.7530372913 -0.9552878874 0 0.1299551073 -0.8369730559 -1.9685845165 0 -2.194931471 0.1870357876 -0.4244101647 0 3.3828635773 0.8054384093 -1.5016014147 0 -0.9324390984 -2.3237556998 1.3136392291 0 1.7030900802 0.2791438142 1.5653799988 0 2.0947690941 0.5075143515 0.6992337381 0 -1.2467921744 0.3873929222 -1.9870015693 0 -0.7326190374 1.1972042808 -1.7509502684 0 0.8955425862 0.8312021789 1.6227464156 0 -1.7145158797 0.5951550184 -2.8052948243 0 2.5126756632 0.7485886279 -1.0891748569 0 2.0669399897 -0.0467873787 -1.4668774199 0 -2.5537354825 0.1804294887 0.4864688205 0 -2.3605676956 -0.7178376425 0.833203261 0 -1.9036596999 -2.3385373597 1.4701687242 0 -2.0047583721 -2.3516920495 2.4297565029 0 0.2974458232 2.4619267709 -1.0658714992 0 0.0040996869 2.3693252074 -0.1369071849 0 1.1492620647 1.9827187358 -1.1024976988 0 0.7618811324 -2.1706469873 0.8414671781 0 1.3487982034 -2.8666269828 1.1622918404 0 1.1317346367 -1.3188471824 1.1853764213 0 -0.6265431932 1.8053732271 1.501740099 0 -1.3874562764 1.2356300435 1.2257123465 0 -0.9540854973 2.3894204709 2.1961428258 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:.9425,-1.3705,-1.8526;.8614,-1.753,-.9553;.13,-.837,-1.9686;-2.1949,.187,-.4244;3.3829,.8054,-1.5016;-.9324,-2.3238,1.3136;1.7031,.2791,1.5654;2.0948,.5075,.6992;-1.2468,.3874,-1.987;-.7326,1.1972,-1.751;.8955,.8312,1.6227;-1.7145,.5952,-2.8053;2.5127,.7486,-1.0892;2.0669,-.0468,-1.4669;-2.5537,.1804,.4865;-2.3606,-.7178,.8332;-1.9037,-2.3385,1.4702;-2.0048,-2.3517,2.4298;.2974,2.4619,-1.0659;.0041,2.3693,-.1369;1.1493,1.9827,-1.1025;.7619,-2.1706,.8415;1.3488,-2.8666,1.1623;1.1317,-1.3188,1.1854;-.6265,1.8054,1.5017;-1.3875,1.2356,1.2257;-.9541,2.3894,2.1961; 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 CONF8 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.7025354812 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) -0.0260571880 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978846 0.000000 0.978955 1.549480 0.000000 3.782768 3.658769 2.972905 0.000000 3.288398 3.633493 3.673827 5.714417 0.000000 3.801230 2.948125 3.756620 3.304357 6.028206 0.000000 3.870776 3.345452 4.026087 4.377479 3.536241 3.712745 0.000000 3.371492 3.060858 3.575667 4.445988 2.567415 4.190176 0.977637 0.000000 2.810934 3.176500 1.842510 1.838696 4.673766 4.282917 4.618759 4.289093 0.000000 3.067518 3.446412 2.220197 2.217771 4.141600 4.672130 4.215870 3.804366 0.987871 0.000000 4.114397 3.650442 4.033186 3.762556 3.993617 3.659347 0.979894 1.547835 4.221001 3.763867 0.000000 3.439650 3.946091 2.480554 2.462919 5.265654 5.108552 5.557220 5.176877 0.965160 1.561482 5.145452 0.000000 2.745742 3.000487 2.994115 4.787360 0.964653 5.204001 2.814688 1.852341 3.882030 3.342326 3.158554 4.564839 0.000000 1.779197 2.150919 2.151282 4.393741 1.568168 4.681040 3.071352 2.236082 3.382287 3.076645 3.418891 4.062371 0.986895 0.000000 4.483367 4.180884 3.776849 0.979022 6.291762 3.095764 4.392534 4.664852 2.805172 3.058814 3.689465 3.422279 5.336102 5.021736 0.000000 4.306973 3.827678 3.750588 1.558147 6.384253 2.202122 4.247749 4.622711 3.227319 3.604921 3.691227 3.921734 5.440078 5.034233 0.982050 0.000000 4.480926 3.724372 4.267940 3.170613 6.831056 0.983865 4.457574 4.968076 4.451314 4.924268 4.231556 5.188633 5.965283 5.444632 2.781269 1.800321 0.000000 5.290361 4.475658 5.118279 3.824601 7.378992 1.548020 4.627806 5.289224 5.252128 5.629504 4.381076 6.014475 6.511669 6.088930 3.238732 2.311939 0.964988 0.000000 3.965216 4.253956 3.424279 3.434901 3.528968 5.484291 3.696466 3.188369 2.745331 1.769149 3.200882 3.249372 2.800592 3.096056 3.967899 4.558774 5.858398 6.378909 0.000000 4.220305 4.289348 3.694757 3.111396 3.965372 5.000620 3.186410 2.921707 2.985906 2.126442 2.501374 3.636153 3.134734 3.444086 3.423797 4.007910 5.327871 5.736835 0.978571 0.000000 3.442362 3.749725 3.120858 3.855893 2.556218 5.358817 3.213482 2.513254 3.011393 2.139860 2.969397 3.609165 1.839063 2.256945 4.414210 4.833099 5.883213 6.419640 0.978045 1.547006 0.000000 2.816211 1.847328 3.174021 3.987964 4.606148 1.765534 2.722388 2.994890 4.310287 4.505173 3.104732 5.203948 3.913387 3.397413 4.080061 3.443895 2.743822 3.195268 5.031340 4.705613 4.602120 0.000000 3.390164 2.441685 3.925234 4.939686 4.971701 2.349821 3.191219 3.486506 5.219558 5.416087 3.753851 6.091763 4.415144 3.921703 4.997105 4.299417 3.309403 3.621873 5.870565 5.559796 5.355860 0.965292 0.000000 3.044353 2.200925 3.344134 3.990715 4.098783 2.299371 1.739087 2.121171 4.316553 4.292825 2.206760 5.262129 3.369699 3.086616 4.039677 3.561097 3.214731 3.528858 4.478661 4.077084 4.016841 0.990267 1.563097 0.000000 4.878549 4.573085 4.426899 2.964610 5.108353 4.144715 2.785788 3.119935 3.816634 3.310758 1.811187 4.604222 4.205274 4.415659 2.717589 3.133748 4.336360 4.476816 2.806679 1.844158 3.157054 4.262912 5.083777 3.598942 0.000000 4.658015 4.329670 4.098994 2.115294 5.511738 3.589429 3.252955 3.596279 3.325782 3.048083 2.352293 4.094654 4.561463 4.563714 1.737854 2.217441 3.619516 3.834014 3.097427 2.253536 3.523300 4.045988 4.931493 3.587939 0.989842 0.000000 5.841836 5.512467 5.378635 3.641084 5.915356 4.795134 3.451335 3.883017 4.646772 4.129161 2.485549 5.367683 5.050156 5.336611 3.218929 3.672989 4.876711 4.861752 3.494614 2.522230 3.933256 5.057065 5.830794 4.373047 0.964671 1.568687 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:-.7425,1.5751,-1.7725;-.0232,1.8335,-1.161;-.5807,.6277,-1.9586;1.1048,-1.6452,-1.047;-3.4046,1.652,.1565;2.5973,1.1168,-.0162;-.4867,1.0098,2.0482;-1.3031,1.0765,1.5145;-.4026,-1.2056,-2.0037;-1.0854,-1.4408,-1.3296;-.2526,.0587,2.0207;-.626,-1.706,-2.7982;-2.6024,1.1176,.1949;-2.0428,1.3836,-.5733;1.7943,-1.8504,-.383;2.3591,-1.0481,-.3413;3.3135,.4735,-.219;3.8639,.4499,.5733;-2.1416,-1.6422,.0753;-1.436,-1.7393,.7464;-2.436,-.7136,.1623;1.1755,2.1384,.2112;1.3555,3.0591,.4387;.6158,1.7784,.9444;.1129,-1.6939,1.7463;.7974,-1.8037,1.0398;.3341,-2.3187,2.4472; 0.8003861 0.6541990 0.5807143 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= 2.38D-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 -688.330905290515 -688.330905291 1 6.859652146729e+02 -2.850785681031e+03 8.648032058938e+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 7.8520 157.90 0.0282 0.000 45 46 0.68457 -688.042348133 2 Singlet-A 7.8854 157.23 0.0262 0.000 42 46 -0.10763 43 46 -0.20005 44 46 0.65333 3 Singlet-A 7.8934 157.07 0.0221 0.000 43 46 0.64935 44 46 0.21408 4 Singlet-A 7.9697 155.57 0.0843 0.000 41 46 0.11032 42 46 0.66278 43 46 -0.11676 5 Singlet-A 8.0316 154.37 0.1324 0.000 39 46 -0.15100 41 46 0.64417 41 47 -0.14516 42 46 -0.12347 6 Singlet-A 8.0791 153.46 0.0008 0.000 39 46 -0.27623 40 46 0.61436 7 Singlet-A 8.0961 153.14 0.0573 0.000 39 46 0.59480 40 46 0.28254 41 46 0.13918 8 Singlet-A 8.1843 151.49 0.1325 0.000 38 46 0.66957 39 48 -0.10186 9 Singlet-A 8.2243 150.75 0.1301 0.000 37 46 0.66675 40 48 0.12984 10 Singlet-A 8.8878 139.50 0.0139 0.000 41 46 0.16136 41 47 0.28856 41 50 -0.10873 43 47 0.10663 45 47 0.55474 45 50 -0.12970 11 Singlet-A 8.9841 138.00 0.0216 0.000 42 47 0.13848 43 47 0.44492 44 47 -0.41809 45 47 -0.17778 12 Singlet-A 8.9943 137.85 0.0046 0.000 43 47 0.40632 44 47 0.52623 13 Singlet-A 9.0308 137.29 0.0199 0.000 36 46 0.12531 41 46 0.10262 41 47 0.48669 41 50 -0.12431 42 47 0.17450 43 47 -0.14390 45 47 -0.32327 14 Singlet-A 9.0582 136.87 0.0082 0.000 36 46 -0.26114 38 47 -0.11347 39 47 -0.10387 41 47 -0.15717 42 47 0.46555 43 48 0.14256 44 48 -0.20867 45 48 -0.21585 15 Singlet-A 9.0770 136.59 0.0292 0.000 42 47 0.37373 42 48 -0.10863 43 47 -0.13608 43 48 -0.15399 44 48 0.21396 45 48 0.43098 16 Singlet-A 9.0892 136.41 0.0026 0.000 37 46 0.12327 37 47 -0.15870 39 47 -0.11068 40 47 0.18110 40 48 -0.21093 42 47 -0.12084 43 47 0.17011 43 48 0.22853 44 48 -0.20037 45 48 0.37412 45 49 0.15354 17 Singlet-A 9.0988 136.26 0.0479 0.000 38 49 -0.10344 39 47 -0.16015 39 48 -0.11632 39 49 0.13300 43 48 0.31196 44 48 0.46171 44 49 -0.16973 18 Singlet-A 9.1188 135.96 0.0303 0.000 36 46 0.17255 37 46 -0.11895 37 47 0.13381 40 47 -0.19518 40 48 0.26271 40 49 0.12132 42 48 0.13033 43 48 0.34286 43 49 0.15509 44 48 -0.20340 45 48 0.20890 19 Singlet-A 9.1220 135.92 0.0176 0.000 36 46 0.26631 37 47 -0.12867 37 48 0.15921 38 46 0.10495 39 47 0.21326 39 48 0.19441 39 49 -0.11343 40 47 0.27072 41 47 -0.12149 42 47 0.10309 42 48 -0.11972 43 47 0.12422 43 48 0.13553 44 48 0.11480 45 49 -0.20807 20 Singlet-A 9.1416 135.63 0.0198 0.000 36 46 0.33453 38 49 -0.13830 39 47 -0.27110 39 48 -0.15436 39 49 0.17611 41 47 -0.11110 41 48 0.10767 42 47 0.11535 42 49 -0.10219 43 48 -0.19952 44 48 -0.13150 44 49 -0.13124 45 49 -0.21254 PT3758.300S Sat Oct 1 08:28:37 2022 -19.12937 -19.12871 -19.12858 -19.12731 -19.12217 -19.11523 -19.11508 -19.11402 -19.11238 -1.02850 -1.02097 -1.01799 -1.01609 -1.00894 -1.00152 -0.99941 -0.99389 -0.98984 -0.54414 -0.54145 -0.53897 -0.53554 -0.53154 -0.52509 -0.52310 -0.52161 -0.52009 -0.44757 -0.42624 -0.42079 -0.40733 -0.40105 -0.38892 -0.38654 -0.38334 -0.36407 -0.33019 -0.32889 -0.32651 -0.32575 -0.32247 -0.31928 -0.31710 -0.31689 -0.31533 0.00471 0.04111 0.04689 0.05172 0.07308 0.09032 0.09554 0.10152 0.10269 0.11956 0.12406 0.13103 0.13958 0.14392 0.14998 0.15193 0.15522 0.16855 0.17874 0.18367 0.19669 0.19773 0.20110 0.20449 0.21416 0.21859 0.22674 0.23130 0.24140 0.24619 0.25432 0.25590 0.26000 0.26403 0.26780 0.27188 0.27926 0.28501 0.28639 0.28914 0.29310 0.29631 0.29778 0.30560 0.32286 0.33022 0.37685 0.42835 0.45426 0.45964 0.46656 0.47016 0.47857 0.50438 0.51209 0.52618 0.53942 0.54578 0.55116 0.57025 0.57342 0.57689 0.58313 0.60178 0.60913 0.62735 0.63125 0.63848 0.64609 0.66518 0.67727 0.68825 0.92462 0.94178 0.96028 0.96646 0.97256 0.99699 1.00077 1.00397 1.01835 1.02290 1.03922 1.04266 1.04689 1.05257 1.06192 1.06364 1.06843 1.07918 1.08124 1.09295 1.10304 1.11267 1.11955 1.12586 1.13572 1.14298 1.17487 1.22055 1.23783 1.24380 1.27157 1.28564 1.29339 1.29805 1.30067 1.31818 1.33606 1.34299 1.35190 1.36311 1.39277 1.39953 1.40307 1.40825 1.44681 1.45502 1.46007 1.46845 1.47518 1.48343 1.50247 1.50869 1.52890 1.53899 1.57976 1.59109 1.60452 1.61600 1.62942 1.65906 1.68615 1.70210 1.71575 1.72360 1.74281 1.76177 1.78900 1.79348 1.80256 1.81943 1.82259 1.83218 2.02459 2.03922 2.04271 2.05401 2.05898 2.15370 2.23656 2.26840 2.27756 2.29932 2.33134 2.35250 2.37897 2.38718 2.40299 2.42768 2.44015 2.46075 2.52542 2.54928 2.57089 2.58170 2.60627 2.68298 2.69704 2.70399 2.71517 2.71834 2.74409 2.76211 2.78772 2.79786 2.80411 2.82378 2.85556 2.87272 3.06588 3.07117 3.08384 3.09026 3.09313 3.09951 3.10219 3.11617 3.11896 3.13240 3.14578 3.15666 3.16081 3.16584 3.17522 3.19658 3.20546 3.21497 3.27957 3.30132 3.31187 3.31708 3.32684 3.33668 3.34729 3.35457 3.40951 3.69081 3.70174 3.70702 3.72110 3.72427 3.73855 3.74194 3.74878 3.75635 3.89912 3.91287 3.92043 3.92937 3.93661 3.93829 3.94860 3.95394 3.96333 5.00214 5.00762 5.01964 5.02256 5.03269 5.04305 5.05862 5.07360 5.08299 5.36283 5.38032 5.39548 5.42202 5.44731 5.45937 5.47333 5.50135 5.53576 5.65224 5.65612 5.66140 5.66625 5.68032 5.68990 5.71381 5.75112 5.78682 49.88010 49.91049 49.91668 49.91991 49.92433 49.92905 49.93839 49.95073 49.97880 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 -0.758221 0.382235 0.383420 0.364372 0.362818 0.419000 -0.740652 0.371005 -0.745927 0.400349 0.389004 0.339957 -0.780746 0.401525 -0.768344 0.413354 -0.747225 0.317222 -0.738847 0.375342 0.381499 -0.751827 0.335532 0.412967 -0.777344 0.406256 0.353276 -0.00000 -0.5252 1.9175 2.2907 3.0332 -60.6538 -56.9949 -61.8806 -0.3620 12.0100 2.5917 -0.8107 2.8482 -2.0375 -0.3620 12.0100 2.5917 -20.8452 40.7573 -14.2484 6.0294 52.6927 33.1885 5.3961 -55.1521 21.8577 -7.0387 -1074.7901 -782.6471 -636.5681 -105.7243 125.8239 42.0214 9.9442 38.3546 9.1971 -361.3217 -311.7994 -221.9101 19.4704 30.8433 25.0456 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3309053 RMSD=1.916e-09 PG=C01 [X(H18O9)] 0 0.9424900451 -1.3705446086 -1.8526486503 0 0.8613537308 -1.7530372913 -0.9552878874 0 0.1299551073 -0.8369730559 -1.9685845165 0 -2.194931471 0.1870357876 -0.4244101647 0 3.3828635773 0.8054384093 -1.5016014147 0 -0.9324390984 -2.3237556998 1.3136392291 0 1.7030900802 0.2791438142 1.5653799988 0 2.0947690941 0.5075143515 0.6992337381 0 -1.2467921744 0.3873929222 -1.9870015693 0 -0.7326190374 1.1972042808 -1.7509502684 0 0.8955425862 0.8312021789 1.6227464156 0 -1.7145158797 0.5951550184 -2.8052948243 0 2.5126756632 0.7485886279 -1.0891748569 0 2.0669399897 -0.0467873787 -1.4668774199 0 -2.5537354825 0.1804294887 0.4864688205 0 -2.3605676956 -0.7178376425 0.833203261 0 -1.9036596999 -2.3385373597 1.4701687242 0 -2.0047583721 -2.3516920495 2.4297565029 0 0.2974458232 2.4619267709 -1.0658714992 0 0.0040996869 2.3693252074 -0.1369071849 0 1.1492620647 1.9827187358 -1.1024976988 0 0.7618811324 -2.1706469873 0.8414671781 0 1.3487982034 -2.8666269828 1.1622918404 0 1.1317346367 -1.3188471824 1.1853764213 0 -0.6265431932 1.8053732271 1.501740099 0 -1.3874562764 1.2356300435 1.2257123465 0 -0.9540854973 2.3894204709 2.1961428258 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:.9425,-1.3705,-1.8526;.8614,-1.753,-.9553;.13,-.837,-1.9686;-2.1949,.187,-.4244;3.3829,.8054,-1.5016;-.9324,-2.3238,1.3136;1.7031,.2791,1.5654;2.0948,.5075,.6992;-1.2468,.3874,-1.987;-.7326,1.1972,-1.751;.8955,.8312,1.6227;-1.7145,.5952,-2.8053;2.5127,.7486,-1.0892;2.0669,-.0468,-1.4669;-2.5537,.1804,.4865;-2.3606,-.7178,.8332;-1.9037,-2.3385,1.4702;-2.0048,-2.3517,2.4298;.2974,2.4619,-1.0659;.0041,2.3693,-.1369;1.1493,1.9827,-1.1025;.7619,-2.1706,.8415;1.3488,-2.8666,1.1623;1.1317,-1.3188,1.1854;-.6265,1.8054,1.5017;-1.3875,1.2356,1.2257;-.9541,2.3894,2.1961; 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 CONF8 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 513 A 513 720 567 45 45 611.7025354812 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) -0.0260571880 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978846 0.000000 0.978955 1.549480 0.000000 3.782768 3.658769 2.972905 0.000000 3.288398 3.633493 3.673827 5.714417 0.000000 3.801230 2.948125 3.756620 3.304357 6.028206 0.000000 3.870776 3.345452 4.026087 4.377479 3.536241 3.712745 0.000000 3.371492 3.060858 3.575667 4.445988 2.567415 4.190176 0.977637 0.000000 2.810934 3.176500 1.842510 1.838696 4.673766 4.282917 4.618759 4.289093 0.000000 3.067518 3.446412 2.220197 2.217771 4.141600 4.672130 4.215870 3.804366 0.987871 0.000000 4.114397 3.650442 4.033186 3.762556 3.993617 3.659347 0.979894 1.547835 4.221001 3.763867 0.000000 3.439650 3.946091 2.480554 2.462919 5.265654 5.108552 5.557220 5.176877 0.965160 1.561482 5.145452 0.000000 2.745742 3.000487 2.994115 4.787360 0.964653 5.204001 2.814688 1.852341 3.882030 3.342326 3.158554 4.564839 0.000000 1.779197 2.150919 2.151282 4.393741 1.568168 4.681040 3.071352 2.236082 3.382287 3.076645 3.418891 4.062371 0.986895 0.000000 4.483367 4.180884 3.776849 0.979022 6.291762 3.095764 4.392534 4.664852 2.805172 3.058814 3.689465 3.422279 5.336102 5.021736 0.000000 4.306973 3.827678 3.750588 1.558147 6.384253 2.202122 4.247749 4.622711 3.227319 3.604921 3.691227 3.921734 5.440078 5.034233 0.982050 0.000000 4.480926 3.724372 4.267940 3.170613 6.831056 0.983865 4.457574 4.968076 4.451314 4.924268 4.231556 5.188633 5.965283 5.444632 2.781269 1.800321 0.000000 5.290361 4.475658 5.118279 3.824601 7.378992 1.548020 4.627806 5.289224 5.252128 5.629504 4.381076 6.014475 6.511669 6.088930 3.238732 2.311939 0.964988 0.000000 3.965216 4.253956 3.424279 3.434901 3.528968 5.484291 3.696466 3.188369 2.745331 1.769149 3.200882 3.249372 2.800592 3.096056 3.967899 4.558774 5.858398 6.378909 0.000000 4.220305 4.289348 3.694757 3.111396 3.965372 5.000620 3.186410 2.921707 2.985906 2.126442 2.501374 3.636153 3.134734 3.444086 3.423797 4.007910 5.327871 5.736835 0.978571 0.000000 3.442362 3.749725 3.120858 3.855893 2.556218 5.358817 3.213482 2.513254 3.011393 2.139860 2.969397 3.609165 1.839063 2.256945 4.414210 4.833099 5.883213 6.419640 0.978045 1.547006 0.000000 2.816211 1.847328 3.174021 3.987964 4.606148 1.765534 2.722388 2.994890 4.310287 4.505173 3.104732 5.203948 3.913387 3.397413 4.080061 3.443895 2.743822 3.195268 5.031340 4.705613 4.602120 0.000000 3.390164 2.441685 3.925234 4.939686 4.971701 2.349821 3.191219 3.486506 5.219558 5.416087 3.753851 6.091763 4.415144 3.921703 4.997105 4.299417 3.309403 3.621873 5.870565 5.559796 5.355860 0.965292 0.000000 3.044353 2.200925 3.344134 3.990715 4.098783 2.299371 1.739087 2.121171 4.316553 4.292825 2.206760 5.262129 3.369699 3.086616 4.039677 3.561097 3.214731 3.528858 4.478661 4.077084 4.016841 0.990267 1.563097 0.000000 4.878549 4.573085 4.426899 2.964610 5.108353 4.144715 2.785788 3.119935 3.816634 3.310758 1.811187 4.604222 4.205274 4.415659 2.717589 3.133748 4.336360 4.476816 2.806679 1.844158 3.157054 4.262912 5.083777 3.598942 0.000000 4.658015 4.329670 4.098994 2.115294 5.511738 3.589429 3.252955 3.596279 3.325782 3.048083 2.352293 4.094654 4.561463 4.563714 1.737854 2.217441 3.619516 3.834014 3.097427 2.253536 3.523300 4.045988 4.931493 3.587939 0.989842 0.000000 5.841836 5.512467 5.378635 3.641084 5.915356 4.795134 3.451335 3.883017 4.646772 4.129161 2.485549 5.367683 5.050156 5.336611 3.218929 3.672989 4.876711 4.861752 3.494614 2.522230 3.933256 5.057065 5.830794 4.373047 0.964671 1.568687 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:-.7425,1.5751,-1.7725;-.0232,1.8335,-1.161;-.5807,.6277,-1.9586;1.1048,-1.6452,-1.047;-3.4046,1.652,.1565;2.5973,1.1168,-.0162;-.4867,1.0098,2.0482;-1.3031,1.0765,1.5145;-.4026,-1.2056,-2.0037;-1.0854,-1.4408,-1.3296;-.2526,.0587,2.0207;-.626,-1.706,-2.7982;-2.6024,1.1176,.1949;-2.0428,1.3836,-.5733;1.7943,-1.8504,-.383;2.3591,-1.0481,-.3413;3.3135,.4735,-.219;3.8639,.4499,.5733;-2.1416,-1.6422,.0753;-1.436,-1.7393,.7464;-2.436,-.7136,.1623;1.1755,2.1384,.2112;1.3555,3.0591,.4387;.6158,1.7784,.9444;.1129,-1.6939,1.7463;.7974,-1.8037,1.0398;.3341,-2.3187,2.4472; 0.8003861 0.6541990 0.5807143 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= 1.44D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 561 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.337990032183 -688.354988552340 -0.016998520157 -688.355061227906 -0.000072675566 -688.355074196357 -0.000012968451 -688.355081221190 -0.000007024833 -688.355081276997 -0.000000055808 -688.355081290995 -0.000000013998 -688.355081291354 -0.000000000358 -688.355081291 8 6.859052242863e+02 -2.850980681377e+03 8.650340206254e+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. PT1103S Sat Oct 1 08:30:56 2022 -19.12899 -19.12831 -19.12822 -19.12699 -19.12201 -19.11518 -19.11504 -19.11397 -19.11224 -1.02754 -1.02002 -1.01706 -1.01516 -1.00792 -1.00046 -0.99838 -0.99284 -0.98879 -0.54306 -0.54034 -0.53790 -0.53444 -0.53047 -0.52408 -0.52206 -0.52053 -0.51901 -0.44766 -0.42633 -0.42088 -0.40730 -0.40121 -0.38910 -0.38671 -0.38349 -0.36434 -0.33043 -0.32903 -0.32664 -0.32598 -0.32272 -0.31954 -0.31735 -0.31715 -0.31560 0.00379 0.03950 0.04498 0.04992 0.07134 0.08858 0.09411 0.10018 0.10188 0.11858 0.12293 0.13024 0.13721 0.14234 0.14889 0.15041 0.15327 0.16714 0.17665 0.18154 0.19392 0.19545 0.19778 0.20143 0.21105 0.21544 0.22169 0.22788 0.23735 0.24290 0.24957 0.25232 0.25625 0.26132 0.26646 0.26875 0.27291 0.27922 0.28333 0.28425 0.28794 0.29172 0.29447 0.30157 0.31645 0.31927 0.36376 0.40682 0.41517 0.43063 0.44896 0.45577 0.45967 0.48024 0.48880 0.49173 0.50570 0.51327 0.51427 0.51882 0.52326 0.53619 0.54012 0.54535 0.55443 0.56281 0.57206 0.57966 0.58618 0.59754 0.60060 0.60487 0.64026 0.65001 0.65381 0.66190 0.68093 0.68559 0.68735 0.69175 0.69620 0.72750 0.73230 0.73392 0.75941 0.77676 0.79350 0.80844 0.81421 0.83307 0.83639 0.84171 0.85317 0.85865 0.86310 0.87073 0.87981 0.88402 0.88582 0.89611 0.89808 0.90780 0.91639 0.91941 0.93116 0.93467 0.94428 0.95210 0.95929 0.96675 0.97014 0.97592 0.99292 1.00358 1.01147 1.01453 1.02478 1.03078 1.03412 1.04129 1.04681 1.05468 1.06195 1.06608 1.07382 1.08726 1.09078 1.10419 1.10737 1.11045 1.12185 1.13354 1.14226 1.14888 1.16183 1.17790 1.18948 1.20289 1.21236 1.21496 1.22281 1.22666 1.23902 1.24426 1.25992 1.26698 1.28186 1.30639 1.31190 1.33025 1.33759 1.34017 1.35463 1.37460 1.38640 1.39061 1.39854 1.41259 1.43183 1.43522 1.45386 1.46447 1.48003 1.50393 1.51130 1.51805 1.52847 1.53787 1.54931 1.55365 1.55638 1.56572 1.58218 1.59041 1.61217 1.62265 1.63892 1.67778 1.69807 1.70857 1.73779 1.75079 1.77552 1.78625 1.79895 1.82147 1.84456 1.87265 1.92179 1.96240 1.99623 2.01801 2.06061 2.07530 2.09608 2.13625 2.19546 2.20468 2.21163 2.23052 2.23467 2.25121 2.26570 2.30778 2.34488 2.35713 2.36027 2.69119 2.71174 2.72785 2.73950 2.75279 2.75459 2.77072 2.78016 2.79013 2.81799 2.86176 2.86242 2.87775 2.90744 2.94023 2.95466 2.99429 3.05405 3.06590 3.11514 3.14808 3.15411 3.16560 3.20123 3.20852 3.21385 3.23451 3.23945 3.24557 3.25902 3.26469 3.28756 3.31309 3.32255 3.33809 3.36094 3.37380 3.38700 3.39033 3.40029 3.41494 3.42231 3.42489 3.44081 3.45503 3.45897 3.47264 3.47780 3.48383 3.48731 3.49837 3.50830 3.51377 3.51937 3.53699 3.54307 3.55208 3.56195 3.57101 3.58232 3.60094 3.61241 3.64213 3.78623 3.82213 3.83083 3.83363 3.84800 3.87109 3.88011 3.97399 3.98866 4.02500 4.03376 4.03903 4.05460 4.07191 4.12853 4.15268 4.15805 4.17285 4.17933 4.18893 4.19258 4.20121 4.22108 4.23138 4.25016 4.27522 4.29845 4.30294 4.32419 4.34202 4.35698 4.37035 4.39481 4.39860 4.40600 4.42775 4.63338 4.64462 4.64771 4.65529 4.65892 4.69350 4.74453 4.75995 4.80721 4.83236 4.84803 4.86925 4.87599 4.89182 4.89579 4.90171 4.90566 4.91622 5.03584 5.04039 5.04713 5.05610 5.05911 5.14091 5.14763 5.15599 5.16184 5.18039 5.21298 5.21761 5.22068 5.23299 5.25052 5.26379 5.26460 5.27769 5.29011 5.29758 5.30694 5.31716 5.32573 5.33329 5.33430 5.34969 5.36191 5.36511 5.37228 5.38317 5.39080 5.40134 5.41095 5.42004 5.42650 5.43656 5.45059 5.46125 5.46302 5.47169 5.48753 5.52578 5.54590 5.55213 5.57694 5.58078 5.58742 5.58929 5.59584 5.60129 5.60508 5.60640 5.62011 5.64362 5.65338 5.66183 5.69838 5.71274 5.71837 5.73755 5.74787 5.75759 5.78442 5.78653 5.82838 5.84587 5.84728 5.89772 5.90552 5.92669 5.94297 5.96315 6.93632 6.94904 6.95383 6.96235 6.97824 6.99257 6.99783 7.01444 7.01945 7.02879 7.03178 7.04933 7.06727 7.07173 7.11573 7.11771 7.13360 7.19004 14.36299 14.36761 14.37424 14.37626 14.38458 14.38651 14.39215 14.39532 14.40092 14.40123 14.40692 14.40905 14.41376 14.41628 14.42707 14.43743 14.44924 14.46084 14.46345 14.46904 14.47352 14.48710 14.49184 14.49636 14.50482 14.51483 14.52438 14.66601 14.67471 14.68100 14.68237 14.68992 14.70008 14.70573 14.71339 14.72163 15.04749 15.05565 15.06133 15.06623 15.06888 15.07532 15.07906 15.08531 15.08643 50.00931 50.02129 50.03462 50.03824 50.04558 50.07124 50.07818 50.08292 50.10861 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 -0.849287 0.423270 0.423198 0.423516 0.324729 0.496746 -0.838542 0.398589 -0.765099 0.472876 0.426910 0.301662 -0.745646 0.438876 -0.875412 0.459442 -0.808112 0.296140 -0.824551 0.407078 0.398376 -0.778299 0.296334 0.485485 -0.771027 0.469564 0.313184 -0.00000 -0.5096 1.8395 2.1753 2.8941 -59.9100 -56.2569 -61.1112 -0.4561 11.6290 2.4870 -0.8173 2.8358 -2.0185 -0.4561 11.6290 2.4870 -20.4083 39.4032 -13.8785 5.6803 50.7357 31.7674 5.2438 -53.5368 21.2127 -7.0153 -1063.6660 -775.7601 -628.7317 -105.0392 120.7645 41.1210 8.8753 38.4338 9.2594 -356.8335 -310.5422 -219.0283 18.9870 30.6029 23.7719 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3550813 RMSD=7.769e-09 Dipole=0.9153868,-0.1049892,0.6689337 Quadrupole=-2.1446113,-4.1404384,6.2850497,-5.2401245,-2.576248,-4.1352734 PG=C01 [X(H18O9)] 0 0.9424900451 -1.3705446086 -1.8526486503 0 0.8613537308 -1.7530372913 -0.9552878874 0 0.1299551073 -0.8369730559 -1.9685845165 0 -2.194931471 0.1870357876 -0.4244101647 0 3.3828635773 0.8054384093 -1.5016014147 0 -0.9324390984 -2.3237556998 1.3136392291 0 1.7030900802 0.2791438142 1.5653799988 0 2.0947690941 0.5075143515 0.6992337381 0 -1.2467921744 0.3873929222 -1.9870015693 0 -0.7326190374 1.1972042808 -1.7509502684 0 0.8955425862 0.8312021789 1.6227464156 0 -1.7145158797 0.5951550184 -2.8052948243 0 2.5126756632 0.7485886279 -1.0891748569 0 2.0669399897 -0.0467873787 -1.4668774199 0 -2.5537354825 0.1804294887 0.4864688205 0 -2.3605676956 -0.7178376425 0.833203261 0 -1.9036596999 -2.3385373597 1.4701687242 0 -2.0047583721 -2.3516920495 2.4297565029 0 0.2974458232 2.4619267709 -1.0658714992 0 0.0040996869 2.3693252074 -0.1369071849 0 1.1492620647 1.9827187358 -1.1024976988 0 0.7618811324 -2.1706469873 0.8414671781 0 1.3487982034 -2.8666269828 1.1622918404 0 1.1317346367 -1.3188471824 1.1853764213 0 -0.6265431932 1.8053732271 1.501740099 0 -1.3874562764 1.2356300435 1.2257123465 0 -0.9540854973 2.3894204709 2.1961428258