Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF6 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6976,.4689,.419;2.1659,1.0966,-.126;3.5775,.8518,.486;-3.3394,1.5066,-.552;-2.5046,-.4928,-.4446;2.2734,-1.1212,-.422;1.0091,2.0123,-1.039;.6611,1.2745,-1.5748;-.7919,1.9819,1.123;-.8315,2.7471,1.7049;.3537,2.1182,-.3243;-.299,1.2848,1.628;-2.0896,-1.2939,-.8336;-1.4172,-.9498,-1.4509;-3.158,.9912,.2399;-2.3319,1.3813,.601;1.8055,-1.8654,-.8446;1.1302,-2.1168,-.1876;.1037,-.3286,-2.2967;.2112,-.478,-3.2413;.7577,-.9228,-1.8557;-.3217,-2.1351,.9837;-1.0379,-1.8619,.3547;-.6216,-2.9502,1.3972;.6374,.0734,2.3317;1.4527,.2169,1.819;.2572,-.7409,1.9444; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211492/Gau-1308.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211492/" 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 CONF6 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 5 5 6 7 7 8 9 9 9 9 12 13 13 14 15 17 17 18 19 19 22 22 22 25 25 2 3 6 26 7 15 13 15 17 8 11 19 10 11 12 16 25 14 23 19 16 18 21 22 20 21 23 24 27 26 27 0.9868 0.9619 1.8482 1.8904 1.735 0.9621 0.9825 1.76 0.9753 0.9759 0.9755 1.8444 0.9621 1.8509 0.9919 1.7334 1.6851 0.9755 1.6855 1.8478 0.9823 0.9751 1.7346 1.8656 0.9624 0.9876 0.9916 0.9619 1.7894 0.9737 0.9786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 6 1 2 2 8 10 10 10 11 11 12 5 5 14 4 4 5 6 6 18 17 8 8 8 14 14 20 18 18 18 23 23 24 12 12 26 1 1 1 1 1 1 1 6 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 18 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 26 3 6 26 6 26 26 17 8 11 11 11 12 16 12 16 16 14 23 23 5 16 16 18 21 21 22 14 20 21 20 21 21 23 24 27 24 27 27 26 27 27 25 106.1517 99.916 97.99 125.7386 127.1537 94.078 164.5242 97.3335 96.8768 104.166 116.0899 105.7496 114.9121 98.1784 109.8708 110.5665 104.7222 105.0231 97.7478 101.6337 104.3834 99.5338 103.71 97.3366 96.5737 164.696 111.2103 119.0415 98.5177 119.2724 97.9524 105.7168 99.2707 121.3936 94.4521 106.3218 111.0714 122.0233 98.0172 102.5385 103.8578 163.9504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 13 7 7 9 13 9 17 13 22 1 13 7 7 9 13 9 17 13 22 2 5 8 11 12 14 16 21 23 27 2 5 8 11 12 14 16 21 23 27 7 15 19 9 25 19 15 19 22 25 7 15 19 9 25 19 15 19 22 25 12 1 4 13 2 4 14 2 2 4 12 1 4 13 2 4 14 2 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.4024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.8862 181.1601 173.4199 174.0447 182.6302 174.577 174.7041 172.9078 177.2077 187.326 178.7148 191.6501 170.5181 182.1029 166.8114 180.9789 187.62 183.2765 189.0711 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 3 3 6 6 26 26 2 3 26 2 3 6 2 2 2 8 8 8 2 2 2 11 11 11 10 10 11 11 12 12 10 10 11 11 16 16 14 14 23 23 1 1 5 5 5 23 23 23 5 5 5 14 14 14 6 21 6 6 6 18 18 18 17 17 17 18 18 23 23 24 24 12 27 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 6 6 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 22 22 22 22 22 22 25 25 7 7 7 7 7 7 6 6 6 26 26 26 9 9 9 9 9 9 19 19 19 19 19 19 15 15 15 15 15 15 25 25 25 25 25 25 15 15 15 15 17 17 19 19 19 19 19 19 22 22 22 22 22 22 18 18 19 19 19 19 19 19 22 22 22 25 25 25 25 25 25 26 26 8 11 8 11 8 11 17 17 17 25 25 25 10 12 16 10 12 16 14 20 21 14 20 21 4 5 4 5 4 5 26 27 26 27 26 27 4 16 4 16 18 21 8 20 21 8 20 21 18 24 27 18 24 27 22 22 8 14 20 8 14 20 23 24 27 12 26 12 26 12 26 1 1 133.3286 -121.9495 0.7158 105.4376 -93.7699 10.952 -47.2531 -165.5287 51.6017 43.008 160.3185 -57.6147 97.9297 -12.891 -126.7354 -164.4231 84.7561 -29.0883 97.7531 -114.767 -2.605 0.6029 148.0828 -99.7552 87.1571 -169.1921 -46.0842 57.5666 -152.2946 -48.6437 -102.4025 152.0253 16.9411 -88.6311 130.2313 24.6591 49.2578 -57.3755 150.8617 44.2285 -53.4921 45.1476 25.8795 -121.4557 126.5281 -79.6077 133.0571 21.0409 -124.6997 109.0805 -28.2215 -17.9378 -144.1576 78.5403 62.1536 -37.078 -4.8077 -116.6566 119.3281 99.4422 -12.4068 -136.4221 53.8597 169.5305 -58.3564 99.2526 -0.6053 -1.2133 -101.0712 -129.6165 130.5256 -50.755 54.3481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 615.8076680271 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= 2.14D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 28 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00075 0.00182 0.00328 0.00369 0.00467 0.00496 0.00619 0.00719 0.00825 0.00882 0.01043 0.01332 0.01445 0.01539 0.01835 0.02235 0.02708 0.02996 0.03133 0.03634 0.03746 0.03990 0.04228 0.04333 0.04397 0.04545 0.04679 0.04859 0.05096 0.05166 0.05263 0.05406 0.05437 0.05564 0.05694 0.05802 0.05957 0.06054 0.06318 0.06445 0.06576 0.06760 0.06984 0.07043 0.07281 0.07429 0.07579 0.07735 0.08106 0.08308 0.08673 0.09901 0.10714 0.12325 0.12809 0.17499 0.38819 0.40371 0.41873 0.46163 0.47028 0.47433 0.48781 0.49009 0.49481 0.49517 0.50128 0.51900 0.53380 0.54983 0.55036 0.55056 0.55085 0.59593 -1.05505159e-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 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 1.86475 1.82290 3.47557 3.49344 3.36400 1.82370 1.85593 3.39654 1.84834 1.85019 1.84983 3.47973 1.82412 3.48605 1.87164 3.34408 3.28627 1.84983 3.28663 3.47904 1.85913 1.84883 3.34387 3.48942 1.82394 1.86685 1.87020 1.82295 3.42554 1.84792 1.85176 1.86683 1.78003 1.73913 2.25164 2.23440 1.49635 2.91390 1.71140 1.71133 1.82464 2.05301 1.85155 2.00513 1.69395 1.92147 1.90601 1.83624 1.84515 1.71445 1.92110 1.83612 1.75226 1.82342 1.71154 1.69961 2.91270 1.89569 2.09719 1.72522 2.08627 1.72459 1.85359 1.76455 2.19470 1.50947 1.86278 1.92270 2.16037 1.72659 1.83792 1.82338 2.92007 2.96357 3.08711 3.16536 3.05572 3.01874 3.21175 3.03869 3.02796 2.96881 3.10210 3.32956 3.19461 3.32003 2.98060 3.21752 2.94079 3.08934 3.30079 3.19375 3.26621 2.36749 -2.08152 -0.05627 1.77790 -1.55636 0.27782 -0.59657 -2.75671 1.13078 0.46400 2.56824 -1.30673 1.63937 -0.29607 -2.25218 -2.92001 1.42774 -0.52837 1.78264 -1.96210 0.01734 0.05965 2.59809 -1.70565 1.28763 -3.01503 -1.09917 0.88135 -2.91727 -0.93674 -1.78600 2.63335 0.31854 -1.54529 2.27674 0.41291 1.08551 -0.84285 2.87367 0.94530 -1.15631 0.58589 0.40522 -2.14189 2.16915 -1.45777 2.27831 0.30617 -2.12398 1.84393 -0.58903 -0.25199 -2.56727 1.28295 1.26948 -0.48182 -0.10197 -2.00732 2.09199 1.73267 -0.17268 -2.35656 0.71299 2.81048 -1.20459 1.79235 0.01350 0.04979 -1.72906 -2.20356 2.30077 -0.65154 1.24128 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00015 -0.00011 -0.00022 0.00011 -0.00006 0.00011 -0.00017 -0.00000 -0.00031 0.00016 0.00003 0.00008 0.00001 -0.00019 -0.00024 -0.00023 -0.00012 -0.00011 -0.00028 -0.00027 -0.00079 -0.00062 -0.00090 0.00139 0.00128 0.00149 -0.00034 -0.00023 -0.00010 -0.00044 -0.00033 -0.00021 -0.00003 -0.00003 0.00002 -0.00014 -0.00014 -0.00010 -0.00007 0.00012 -0.00030 -0.00011 -0.00007 0.00012 0.00028 0.00034 0.00032 0.00037 0.00025 0.00030 0.00006 -0.00003 0.00012 0.00003 0.00094 0.00090 0.00022 0.00021 0.00014 -0.00001 -0.00002 -0.00009 0.00009 0.00020 0.00015 0.00010 0.00022 0.00017 -0.00091 -0.00090 -0.00011 -0.00002 -0.00014 0.00012 0.00021 0.00009 0.00084 0.00084 0.00092 -0.00017 -0.00004 -0.00031 -0.00017 -0.00027 -0.00014 -0.00135 -0.00153 -0.00000 -0.00000 -0.00019 0.00002 0.00006 0.00000 0.00001 -0.00009 0.00000 0.00003 0.00002 -0.00051 0.00000 -0.00035 0.00003 -0.00023 -0.00020 0.00001 -0.00002 -0.00012 0.00002 0.00000 -0.00004 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00024 -0.00001 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-0.00041 -0.00037 -0.00005 -0.00022 -0.00020 -0.00001 -0.00018 -0.00016 0.00044 0.00051 0.00056 -0.00012 -0.00008 -0.00030 -0.00026 -0.00017 -0.00012 -0.00042 -0.00066 -0.00000 -0.00000 -0.00012 0.00043 -0.00012 -0.00000 -0.00001 -0.00004 -0.00002 0.00004 0.00002 -0.00071 0.00000 -0.00047 0.00006 -0.00012 -0.00036 0.00001 -0.00001 -0.00021 0.00001 0.00000 0.00003 -0.00053 -0.00000 -0.00000 -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 -0.00001 -0.00021 -0.00022 0.00001 0.00005 0.00028 0.00001 -0.00016 0.00026 0.00001 0.00016 -0.00011 0.00013 -0.00013 0.00006 -0.00021 -0.00000 0.00025 0.00001 0.00035 -0.00002 0.00000 0.00030 -0.00005 -0.00017 0.00010 0.00010 -0.00009 -0.00015 0.00006 0.00004 0.00001 0.00021 -0.00024 0.00021 0.00003 -0.00023 0.00004 -0.00015 -0.00036 -0.00003 -0.00003 -0.00009 -0.00038 -0.00005 -0.00015 0.00020 -0.00006 0.00012 -0.00004 -0.00015 0.00033 -0.00008 0.00012 -0.00042 -0.00009 -0.00046 -0.00002 0.00017 0.00008 0.00030 -0.00026 0.00003 0.00005 0.00015 0.00017 -0.00010 -0.00008 -0.00103 -0.00079 -0.00119 0.00193 0.00173 0.00209 -0.00043 -0.00024 0.00006 -0.00056 -0.00036 -0.00006 0.00003 0.00006 -0.00002 -0.00026 -0.00024 -0.00032 0.00003 0.00041 -0.00036 0.00002 -0.00017 0.00021 0.00009 0.00019 0.00016 0.00027 0.00024 0.00035 -0.00010 -0.00016 -0.00011 -0.00017 0.00116 0.00102 0.00058 0.00052 0.00044 0.00032 0.00026 0.00018 -0.00013 0.00009 0.00008 -0.00011 0.00012 0.00010 -0.00131 -0.00127 -0.00016 -0.00024 -0.00034 0.00011 0.00003 -0.00007 0.00128 0.00135 0.00147 -0.00030 -0.00012 -0.00060 -0.00043 -0.00044 -0.00026 -0.00176 -0.00220 1.86475 1.82290 3.47545 3.49387 3.36389 1.82370 1.85592 3.39650 1.84832 1.85023 1.84985 3.47902 1.82412 3.48558 1.87170 3.34396 3.28590 1.84984 3.28662 3.47882 1.85914 1.84883 3.34389 3.48889 1.82394 1.86685 1.87019 1.82294 3.42550 1.84788 1.85175 1.86682 1.77982 1.73891 2.25165 2.23444 1.49663 2.91391 1.71124 1.71159 1.82464 2.05317 1.85144 2.00526 1.69381 1.92153 1.90580 1.83623 1.84540 1.71446 1.92144 1.83610 1.75226 1.82372 1.71150 1.69944 2.91280 1.89578 2.09710 1.72507 2.08633 1.72462 1.85359 1.76476 2.19446 1.50968 1.86281 1.92247 2.16042 1.72644 1.83756 1.82335 2.92004 2.96348 3.08672 3.16532 3.05557 3.01894 3.21169 3.03882 3.02791 2.96865 3.10242 3.32948 3.19473 3.31961 2.98051 3.21706 2.94078 3.08951 3.30087 3.19405 3.26595 2.36752 -2.08147 -0.05612 1.77808 -1.55646 0.27774 -0.59760 -2.75750 1.12960 0.46593 2.56997 -1.30464 1.63893 -0.29631 -2.25212 -2.92057 1.42738 -0.52843 1.78267 -1.96204 0.01732 0.05938 2.59785 -1.70597 1.28766 -3.01462 -1.09953 0.88138 -2.91744 -0.93653 -1.78592 2.63355 0.31870 -1.54502 2.27698 0.41326 1.08541 -0.84301 2.87355 0.94513 -1.15515 0.58691 0.40580 -2.14137 2.16960 -1.45745 2.27857 0.30635 -2.12411 1.84402 -0.58895 -0.25211 -2.56716 1.28305 1.26817 -0.48309 -0.10212 -2.00756 2.09165 1.73278 -0.17265 -2.35663 0.71427 2.81183 -1.20312 1.79206 0.01338 0.04918 -1.72949 -2.20400 2.30051 -0.65330 1.23908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.000899 0.000204 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.127694e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 5 5 6 7 7 8 9 9 9 9 12 13 13 14 15 17 17 18 19 19 22 22 22 25 25 2 3 6 26 7 15 13 15 17 8 11 19 10 11 12 16 25 14 23 19 16 18 21 22 20 21 23 24 27 26 27 0.9868 0.9646 1.8392 1.8486 1.7802 0.9651 0.9821 1.7974 0.9781 0.9791 0.9789 1.8414 0.9653 1.8447 0.9904 1.7696 1.739 0.9789 1.7392 1.841 0.9838 0.9784 1.7695 1.8465 0.9652 0.9879 0.9897 0.9647 1.8127 0.9779 0.9799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 6 1 2 2 8 10 10 10 11 11 12 5 5 14 4 4 5 6 6 18 17 8 8 8 14 14 20 18 18 18 23 23 24 12 12 26 1 1 1 1 1 1 1 6 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 18 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 26 3 6 26 6 26 26 17 8 11 11 11 12 16 12 16 16 14 23 23 5 16 16 18 21 21 22 14 20 21 20 21 21 23 24 27 24 27 27 26 27 27 25 106.9618 101.9881 99.6446 129.0094 128.0216 85.7346 166.9543 98.0558 98.052 104.5439 117.6289 106.0859 114.8852 97.0561 110.092 109.2064 105.2086 105.7195 98.2308 110.0709 105.2022 100.3968 104.4743 98.0642 97.3804 166.8856 108.6148 120.16 98.8478 119.5346 98.8115 106.2027 101.1014 125.7471 86.486 106.7295 110.1629 123.7804 98.9261 105.3049 104.4722 167.3077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 1 13 7 7 9 13 9 17 13 22 1 13 7 7 9 13 9 17 13 2 5 8 11 12 14 16 21 23 27 2 5 8 11 12 14 16 21 23 7 15 19 9 25 19 15 19 22 25 7 15 19 9 25 19 15 19 22 12 1 4 13 2 4 14 2 2 4 12 1 4 13 2 4 14 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.8 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.8782 181.3621 175.0801 172.9612 184.0197 174.1042 173.4891 170.1 177.737 190.7696 183.0378 190.2237 170.7756 184.3504 168.495 177.0061 189.1212 182.9883 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 3 3 6 6 26 26 2 3 26 2 3 6 2 2 2 8 8 8 2 2 2 11 11 11 10 10 11 11 12 12 10 10 11 11 16 16 14 14 23 23 1 1 5 5 5 23 23 23 5 5 5 14 14 14 6 21 6 6 6 18 18 18 17 17 17 18 18 23 23 24 24 12 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 6 6 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 22 22 22 22 22 22 25 7 7 7 7 7 7 6 6 6 26 26 26 9 9 9 9 9 9 19 19 19 19 19 19 15 15 15 15 15 15 25 25 25 25 25 25 15 15 15 15 17 17 19 19 19 19 19 19 22 22 22 22 22 22 18 18 19 19 19 19 19 19 22 22 22 25 25 25 25 25 25 26 8 11 8 11 8 11 17 17 17 25 25 25 10 12 16 10 12 16 14 20 21 14 20 21 4 5 4 5 4 5 26 27 26 27 26 27 4 16 4 16 18 21 8 20 21 8 20 21 18 24 27 18 24 27 22 22 8 14 20 8 14 20 23 24 27 12 26 12 26 12 26 1 135.6471 -119.2624 -3.2241 101.8664 -89.1727 15.9178 -34.1807 -157.9477 64.789 26.585 147.1495 -74.8699 93.9288 -16.9637 -129.0403 -167.3043 81.8032 -30.2734 102.1378 -112.42 0.9937 3.4176 148.8598 -97.7266 73.7756 -172.7487 -62.9777 50.4979 -167.147 -53.6714 -102.3305 150.88 18.2508 -88.5387 130.4475 23.658 62.1954 -48.2919 164.6491 54.1618 -66.2515 33.5693 23.2175 -122.7211 124.2834 -83.5239 130.5375 17.542 -121.6949 105.6494 -33.7491 -14.4382 -147.0939 73.5076 72.7359 -27.6064 -5.8422 -115.0108 119.8621 99.2748 -9.8938 -135.0209 40.8512 161.0285 -69.018 102.6942 0.7737 2.8527 -99.0678 -126.2548 131.8247 -37.3306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0264537364 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6976,.4689,.419;2.1659,1.0966,-.126;3.5775,.8518,.486;-3.3394,1.5066,-.552;-2.5046,-.4928,-.4446;2.2734,-1.1212,-.422;1.0091,2.0123,-1.039;.6611,1.2745,-1.5748;-.7919,1.9819,1.123;-.8315,2.7471,1.7049;.3537,2.1182,-.3243;-.299,1.2848,1.628;-2.0896,-1.2939,-.8336;-1.4172,-.9498,-1.4509;-3.1579,.9912,.2399;-2.3319,1.3813,.601;1.8055,-1.8654,-.8445;1.1302,-2.1168,-.1876;.1037,-.3286,-2.2967;.2112,-.478,-3.2413;.7577,-.9228,-1.8557;-.3217,-2.1351,.9837;-1.0379,-1.8619,.3547;-.6216,-2.9502,1.3972;.6374,.0734,2.3317;1.4527,.2169,1.819;.2572,-.7409,1.9444; 0.000000 0.986811 0.000000 0.961906 1.557937 0.000000 6.202067 5.536973 7.024971 0.000000 5.360425 4.943816 6.298115 2.169340 0.000000 1.848150 2.239996 2.533307 6.198855 4.819205 0.000000 2.712753 1.735005 3.204561 4.404830 4.356017 3.434780 0.000000 2.961708 2.096413 3.595963 4.135718 3.797681 3.109302 0.975929 0.000000 3.868050 3.330574 4.557979 3.085641 3.393357 4.627345 2.814093 3.144817 0.000000 4.392960 3.880815 4.951486 3.594726 4.232809 5.396965 3.384788 3.892631 0.962111 0.000000 2.960891 2.089792 3.557197 3.750306 3.873196 3.766770 0.975536 1.539514 1.850864 2.432617 0.000000 3.332724 3.031133 4.064365 3.747770 3.510064 4.075339 3.058329 3.343616 0.991932 1.558099 2.220804 0.000000 5.253035 4.931981 6.201746 3.079628 0.982498 4.385788 4.535959 3.835674 4.030288 4.935232 4.227472 3.989461 0.000000 4.737189 4.333744 5.651907 3.246106 1.550496 3.835130 3.851025 3.046663 3.951072 4.895839 3.717251 3.965308 0.975500 0.000000 5.881551 5.337451 6.741406 0.962121 1.759955 5.865100 4.476900 4.237741 2.712852 3.262228 3.730958 3.191685 2.741368 3.107478 0.000000 5.114807 4.565027 5.934170 1.536308 2.152941 5.340122 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0.5802189 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= 2.37D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 4.24524951e-01 8.30829414e-01 -6.87084003e-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 -0.001118755 -0.002488244 0.001447654 -0.000119101 0.001241818 -0.000951271 0.002895444 0.000880776 0.000514120 -0.001765234 0.001991915 -0.002466716 -0.000951763 0.000781756 0.000224604 0.001563540 0.002288991 0.001637456 0.001822978 0.001847169 -0.000756863 -0.001158230 -0.002354965 -0.002075057 -0.000094148 -0.000117186 -0.002320813 -0.000407184 0.002839289 0.001717972 -0.002579886 0.000594312 0.002449964 0.000417028 -0.000242449 0.000686937 -0.001665320 -0.001999165 -0.000003219 0.002173440 0.001086615 -0.001920482 -0.002114577 -0.001972417 0.001180020 0.002328258 0.001097949 0.001060232 0.001198733 -0.001588841 -0.002229314 -0.002482334 -0.000769263 0.002617120 -0.001391884 0.001513507 0.001048827 -0.000061085 -0.000116349 -0.002980428 0.000672150 -0.000872243 0.000255560 0.002423003 0.000669250 0.000115038 -0.000724902 -0.000205819 -0.000371280 -0.000835119 -0.002458022 0.001456114 -0.000375388 0.000876886 0.002598125 0.003092334 0.000052371 -0.001922724 -0.000741999 -0.002577642 -0.001011577 0.003092334 0.001618852 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.330911748065 -688.330912184388 -0.000000436322 -688.330912185031 -0.000000000643 -688.330912189487 -0.000000004456 -688.330912189626 -0.000000000139 -688.330912190 5 6.859649037113e+02 -2.850675586627e+03 8.647525283021e+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) PT9646.400S Sat Oct 1 11:12:53 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 -0.784815 0.414924 0.349459 0.311314 0.420894 0.373181 -0.754004 0.381741 -0.769693 0.335193 0.382335 0.424938 -0.773145 0.363478 -0.741416 0.422146 -0.712421 0.361971 -0.750814 0.337923 0.404777 -0.788032 0.418878 0.344968 -0.724963 0.361512 0.389670 0.00000 -19.12933 -19.12887 -19.12861 -19.12718 -19.12243 -19.11520 -19.11496 -19.11401 -19.11246 -1.02850 -1.02096 -1.01803 -1.01610 -1.00909 -1.00159 -0.99930 -0.99390 -0.98986 -0.54411 -0.54148 -0.53939 -0.53548 -0.53153 -0.52426 -0.52297 -0.52161 -0.52008 -0.44781 -0.42685 -0.42116 -0.40813 -0.39995 -0.38925 -0.38544 -0.38376 -0.36393 -0.33010 -0.32979 -0.32694 -0.32583 -0.32021 -0.31931 -0.31720 -0.31687 -0.31655 0.00476 0.04126 0.04690 0.05135 0.07318 0.09091 0.09455 0.10055 0.10541 0.11805 0.12379 0.13112 0.13993 0.14211 0.15031 0.15309 0.15700 0.16985 0.17531 0.18309 0.19083 0.19893 0.20397 0.20690 0.21240 0.21822 0.22650 0.23491 0.24324 0.24715 0.25215 0.25542 0.25936 0.26405 0.26737 0.27210 0.27758 0.28423 0.28707 0.28889 0.29541 0.29747 0.30006 0.30900 0.32478 0.34448 0.35700 0.41592 0.45835 0.45855 0.46599 0.46911 0.47934 0.50438 0.51041 0.52741 0.53918 0.54624 0.55378 0.56832 0.57200 0.57317 0.58245 0.60330 0.60796 0.62723 0.63213 0.64049 0.64850 0.66713 0.68550 0.69108 0.92196 0.94381 0.95823 0.96256 0.98124 0.99325 0.99822 1.00523 1.01907 1.02339 1.03817 1.04244 1.04763 1.05579 1.05797 1.06354 1.06932 1.07309 1.07949 1.09266 1.10574 1.11145 1.11894 1.12458 1.13572 1.14758 1.17862 1.22634 1.23280 1.25040 1.26990 1.28169 1.28965 1.29895 1.31023 1.31850 1.32585 1.33956 1.35287 1.35867 1.37581 1.39941 1.40785 1.42223 1.43363 1.45381 1.46592 1.47061 1.47894 1.48096 1.50830 1.51049 1.52838 1.54075 1.58003 1.59097 1.60105 1.61418 1.64492 1.65681 1.68232 1.69587 1.70469 1.73584 1.74306 1.74923 1.78680 1.79767 1.80379 1.81589 1.82014 1.84275 2.02207 2.03915 2.04386 2.05362 2.05851 2.15335 2.23712 2.26500 2.28280 2.29916 2.32788 2.35589 2.37435 2.38758 2.40499 2.42921 2.44004 2.46301 2.52592 2.54802 2.57060 2.58228 2.61647 2.68442 2.69484 2.70429 2.71341 2.71363 2.74678 2.76054 2.78534 2.79679 2.80478 2.82382 2.85588 2.87671 3.06803 3.07720 3.08282 3.08568 3.09272 3.09816 3.10042 3.10959 3.12100 3.13353 3.14334 3.15705 3.16084 3.16579 3.17608 3.19588 3.20430 3.21582 3.28218 3.30148 3.30791 3.32299 3.32662 3.33752 3.34698 3.35597 3.40859 3.68088 3.70460 3.70949 3.71530 3.72523 3.73993 3.74332 3.75062 3.75450 3.90475 3.91381 3.92109 3.93039 3.93266 3.93773 3.94966 3.95357 3.96298 4.99941 5.00911 5.02133 5.02255 5.03169 5.04335 5.05775 5.07531 5.08340 5.36339 5.38294 5.39420 5.42164 5.44820 5.45930 5.47455 5.50274 5.53695 5.65374 5.65501 5.66171 5.66234 5.68275 5.69087 5.71526 5.75056 5.78710 49.88064 49.90937 49.91800 49.91831 49.92411 49.92969 49.93818 49.94986 49.97855 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 -0.780908 0.401977 0.362525 0.319906 0.413852 0.380761 -0.756614 0.380431 -0.748126 0.334907 0.382033 0.411569 -0.768357 0.366716 -0.752001 0.418493 -0.736627 0.374170 -0.742871 0.340495 0.399598 -0.781559 0.405445 0.354033 -0.745708 0.371667 0.394193 -0.00000 2.83260763e-01 1.00678482e+00 -4.92340593e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7200 2.5590 -1.2514 2.9382 -62.5717 -56.6544 -60.3687 -1.8585 2.8094 0.5733 -2.7068 3.2105 -0.5037 -1.8585 2.8094 0.5733 31.1135 39.2746 -22.8829 -9.0736 62.3967 -23.0896 -9.3894 -52.3186 25.8521 13.2627 -1130.8411 -789.1359 -628.3921 71.6201 108.1129 -43.1044 8.8365 -23.9659 9.6437 -351.5281 -298.0149 -220.2322 -18.1204 -20.2767 -28.9357 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3309122 9.759E-9 1.217E-5 -2.3820676,2.3015345,0.0805331,-1.2632469,1.7839666,1.0631004 C01 [X(H18O9)] 0.4576846 1.0545908 -0.1208913 0.000009978 -0.000022631 -0.000000413 0.000003210 -0.000009015 -0.000008737 -0.000002464 0.000008033 -0.000005068 0.000002542 0.000018731 0.000012308 0.000002254 -0.000004519 0.000000114 -0.000005681 0.000004243 0.000005177 0.000011370 0.000006805 0.000010768 -0.000002584 -0.000032541 -0.000018325 -0.000008632 0.000022284 -0.000029411 0.000008809 -0.000006359 0.000013886 -0.000018097 -0.000001929 0.000003264 0.000005073 -0.000014277 0.000004198 -0.000010617 -0.000003547 0.000009180 0.000002714 0.000005049 -0.000009130 -0.000002721 -0.000018039 -0.000012596 0.000008204 0.000008251 0.000002637 0.000006086 0.000009043 -0.000004453 -0.000022628 -0.000014856 -0.000002377 -0.000019472 0.000020277 0.000017699 -0.000001934 -0.000000425 -0.000000237 0.000010002 -0.000002903 0.000009855 0.000020896 0.000007394 -0.000018309 0.000002210 -0.000000874 0.000023562 -0.000000457 0.000001559 0.000001720 0.000020526 -0.000011558 0.000009660 0.000002095 0.000023066 0.000000831 -0.000020681 0.000008738 -0.000015803 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7561,.5248,.4169;2.2492,1.1593,-.1436;3.6369,.8986,.5389;-3.589,1.5688,-.3174;-2.5126,-.47,-.5094;2.2764,-1.0949,-.3104;.9958,2.0142,-1.075;.6678,1.2523,-1.595;-.7826,2.0351,1.105;-.8102,2.7991,1.6943;.3402,2.1217,-.3561;-.2907,1.3285,1.5947;-2.0945,-1.2641,-.9084;-1.3881,-.9173,-1.4906;-3.1937,.9681,.3263;-2.3659,1.412,.6189;1.8261,-1.8552,-.73;1.126,-2.106,-.0943;.1587,-.362,-2.3202;.2795,-.5297,-3.263;.8008,-.9484,-1.8514;-.3789,-2.225,.969;-1.0832,-1.9393,.3351;-.702,-3.0247,1.401;.6696,.0269,2.2333;1.4824,.1661,1.7079;.2759,-.7906,1.8633; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF6 water EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7561,.5248,.4169;2.2492,1.1593,-.1436;3.6369,.8986,.5389;-3.589,1.5688,-.3174;-2.5126,-.47,-.5094;2.2764,-1.0949,-.3104;.9958,2.0142,-1.075;.6678,1.2523,-1.595;-.7826,2.0351,1.105;-.8102,2.7991,1.6943;.3402,2.1217,-.3561;-.2907,1.3285,1.5947;-2.0945,-1.2641,-.9084;-1.3881,-.9173,-1.4906;-3.1937,.9681,.3263;-2.3659,1.412,.6189;1.8261,-1.8552,-.73;1.126,-2.106,-.0943;.1587,-.362,-2.3202;.2796,-.5297,-3.263;.8008,-.9484,-1.8514;-.3789,-2.225,.969;-1.0832,-1.9393,.3351;-.702,-3.0247,1.401;.6696,.0269,2.2333;1.4825,.1661,1.7079;.2759,-.7906,1.8633; Optimization 9Agua-solo CONF6 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/CONF6/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 5 5 6 7 7 8 9 9 9 9 12 13 13 14 15 17 17 18 19 19 22 22 22 25 25 2 3 6 26 7 15 13 15 17 8 11 19 10 11 12 16 25 14 23 19 16 18 21 22 20 21 23 24 27 26 27 0.9868 0.9646 1.8392 1.8486 1.7802 0.9651 0.9821 1.7974 0.9781 0.9791 0.9789 1.8414 0.9653 1.8447 0.9904 1.7696 1.739 0.9789 1.7392 1.841 0.9838 0.9784 1.7695 1.8465 0.9652 0.9879 0.9897 0.9647 1.8127 0.9779 0.9799 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 6 1 2 2 8 10 10 10 11 11 12 5 5 14 4 4 5 6 6 18 17 8 8 8 14 14 20 18 18 18 23 23 24 12 12 26 1 1 1 1 1 1 1 6 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 18 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 26 3 6 26 6 26 26 17 8 11 11 11 12 16 12 16 16 14 23 23 5 16 16 18 21 21 22 14 20 21 20 21 21 23 24 27 24 27 27 26 27 27 25 106.9618 101.9881 99.6446 129.0094 128.0216 85.7346 166.9543 98.0558 98.052 104.5439 117.6289 106.0859 114.8852 97.0561 110.092 109.2064 105.2086 105.7195 98.2308 110.0709 105.2022 100.3968 104.4743 98.0642 97.3804 166.8856 108.6148 120.16 98.8478 119.5346 98.8115 106.2027 101.1014 125.7471 86.486 106.7295 110.1629 123.7804 98.9261 105.3049 104.4722 167.3077 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 13 7 7 9 13 9 17 13 22 1 13 7 7 9 13 9 17 13 22 2 5 8 11 12 14 16 21 23 27 2 5 8 11 12 14 16 21 23 27 7 15 19 9 25 19 15 19 22 25 7 15 19 9 25 19 15 19 22 25 12 1 4 13 2 4 14 2 2 4 12 1 4 13 2 4 14 2 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.8 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.8782 181.3621 175.0801 172.9612 184.0197 174.1042 173.4891 170.1 177.737 190.7696 183.0378 190.2237 170.7756 184.3504 168.495 177.0061 189.1212 182.9883 187.1401 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 3 3 6 6 26 26 2 3 26 2 3 6 2 2 2 8 8 8 2 2 2 11 11 11 10 10 11 11 12 12 10 10 11 11 16 16 14 14 23 23 1 1 5 5 5 23 23 23 5 5 5 14 14 14 6 21 6 6 6 18 18 18 17 17 17 18 18 23 23 24 24 12 27 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 6 6 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 22 22 22 22 22 22 25 25 7 7 7 7 7 7 6 6 6 26 26 26 9 9 9 9 9 9 19 19 19 19 19 19 15 15 15 15 15 15 25 25 25 25 25 25 15 15 15 15 17 17 19 19 19 19 19 19 22 22 22 22 22 22 18 18 19 19 19 19 19 19 22 22 22 25 25 25 25 25 25 26 26 8 11 8 11 8 11 17 17 17 25 25 25 10 12 16 10 12 16 14 20 21 14 20 21 4 5 4 5 4 5 26 27 26 27 26 27 4 16 4 16 18 21 8 20 21 8 20 21 18 24 27 18 24 27 22 22 8 14 20 8 14 20 23 24 27 12 26 12 26 12 26 1 1 135.6471 -119.2624 -3.2241 101.8664 -89.1727 15.9178 -34.1807 -157.9477 64.789 26.585 147.1495 -74.8699 93.9288 -16.9637 -129.0403 -167.3043 81.8032 -30.2734 102.1378 -112.42 0.9937 3.4176 148.8598 -97.7266 73.7756 -172.7487 -62.9777 50.4979 -167.147 -53.6714 -102.3305 150.88 18.2508 -88.5387 130.4475 23.658 62.1954 -48.2919 164.6491 54.1618 -66.2515 33.5693 23.2175 -122.7211 124.2834 -83.5239 130.5375 17.542 -121.6949 105.6494 -33.7491 -14.4382 -147.0939 73.5076 72.7359 -27.6064 -5.8422 -115.0108 119.8621 99.2748 -9.8938 -135.0209 40.8512 161.0285 -69.018 102.6942 0.7737 2.8527 -99.0678 -126.2548 131.8247 -37.3306 71.12 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00015 0.00017 0.00038 0.00052 0.00094 0.00127 0.00152 0.00162 0.00201 0.00222 0.00245 0.00276 0.00355 0.00381 0.00397 0.00508 0.00564 0.00595 0.00629 0.00655 0.00729 0.00747 0.00845 0.00879 0.00915 0.00924 0.00960 0.01006 0.01042 0.01090 0.01115 0.01141 0.01194 0.01246 0.01278 0.01330 0.01370 0.01428 0.01493 0.01531 0.01597 0.01635 0.01682 0.01736 0.01778 0.01815 0.01903 0.02036 0.02567 0.03711 0.04163 0.04259 0.04459 0.04662 0.05162 0.05564 0.06245 0.32896 0.34711 0.36643 0.40874 0.41820 0.42586 0.43914 0.44155 0.44428 0.44930 0.45393 0.47432 0.47633 0.52603 0.52706 0.52725 0.52850 0.52854 Angle between quadratic step and forces= 69.90 degrees. 1 2 3 0.00103014 0.00000120 0.00000000 0.00000187 0.00000067 0.00000067 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 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 1.86475 1.82290 3.47557 3.49344 3.36400 1.82370 1.85593 3.39654 1.84834 1.85019 1.84983 3.47973 1.82412 3.48605 1.87164 3.34408 3.28627 1.84983 3.28663 3.47904 1.85913 1.84883 3.34387 3.48942 1.82394 1.86685 1.87020 1.82295 3.42554 1.84792 1.85176 1.86683 1.78003 1.73913 2.25164 2.23440 1.49635 2.91390 1.71140 1.71133 1.82464 2.05301 1.85155 2.00513 1.69395 1.92147 1.90601 1.83624 1.84515 1.71445 1.92110 1.83612 1.75226 1.82342 1.71154 1.69961 2.91270 1.89569 2.09719 1.72522 2.08627 1.72459 1.85359 1.76455 2.19470 1.50947 1.86278 1.92270 2.16037 1.72659 1.83792 1.82338 2.92007 2.96357 3.08711 3.16536 3.05572 3.01874 3.21175 3.03869 3.02796 2.96881 3.10210 3.32956 3.19461 3.32003 2.98060 3.21752 2.94079 3.08934 3.30079 3.19375 3.26621 2.36749 -2.08152 -0.05627 1.77790 -1.55636 0.27782 -0.59657 -2.75671 1.13078 0.46400 2.56824 -1.30673 1.63937 -0.29607 -2.25218 -2.92001 1.42774 -0.52837 1.78264 -1.96210 0.01734 0.05965 2.59809 -1.70565 1.28763 -3.01503 -1.09917 0.88135 -2.91727 -0.93674 -1.78600 2.63335 0.31854 -1.54529 2.27674 0.41291 1.08551 -0.84285 2.87367 0.94530 -1.15631 0.58589 0.40522 -2.14189 2.16915 -1.45777 2.27831 0.30617 -2.12398 1.84393 -0.58903 -0.25199 -2.56727 1.28295 1.26948 -0.48182 -0.10197 -2.00732 2.09199 1.73267 -0.17268 -2.35656 0.71299 2.81048 -1.20459 1.79235 0.01350 0.04979 -1.72906 -2.20356 2.30077 -0.65154 1.24128 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 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 0.00006 0.00001 0.00000 0.00014 -0.00053 0.00000 -0.00002 -0.00024 -0.00001 0.00014 -0.00001 -0.00215 0.00001 0.00004 0.00007 -0.00013 -0.00026 0.00004 0.00047 -0.00056 0.00003 0.00008 -0.00054 -0.00157 0.00001 0.00008 -0.00005 0.00001 -0.00046 0.00001 0.00005 -0.00014 -0.00071 -0.00150 0.00165 -0.00109 0.00118 -0.00009 -0.00003 0.00119 -0.00003 0.00164 -0.00025 -0.00001 -0.00094 -0.00031 -0.00045 -0.00024 0.00033 -0.00077 0.00294 -0.00010 0.00087 -0.00001 0.00034 -0.00087 -0.00034 0.00155 -0.00168 -0.00042 -0.00002 0.00083 0.00000 0.00103 -0.00013 0.00143 -0.00005 -0.00053 -0.00131 0.00017 -0.00082 -0.00003 0.00013 0.00029 -0.00069 -0.00025 -0.00026 0.00010 -0.00095 0.00020 0.00021 -0.00021 0.00128 -0.00045 -0.00005 -0.00036 -0.00041 -0.00081 -0.00077 0.00030 0.00027 0.00087 -0.00059 0.00195 0.00207 0.00045 0.00057 -0.00061 -0.00048 0.00232 0.00200 0.00106 0.00785 0.00542 0.00831 -0.00077 -0.00026 0.00078 -0.00061 -0.00010 0.00094 0.00004 -0.00016 -0.00100 -0.00126 -0.00146 -0.00230 -0.00160 0.00196 -0.00363 -0.00007 -0.00228 0.00129 -0.00050 -0.00041 0.00077 0.00086 0.00011 0.00019 0.00053 -0.00063 -0.00044 -0.00160 -0.00191 -0.00273 0.00108 0.00191 0.00112 0.00112 0.00195 0.00115 -0.00026 -0.00056 0.00140 -0.00074 -0.00103 0.00092 -0.00517 -0.00528 0.00111 -0.00052 -0.00095 0.00102 -0.00061 -0.00104 0.00621 0.00703 0.00647 -0.00013 -0.00034 -0.00171 -0.00192 0.00014 -0.00007 -0.00786 -0.00868 0.00006 0.00001 0.00000 0.00014 -0.00053 0.00000 -0.00002 -0.00024 -0.00001 0.00014 -0.00001 -0.00215 0.00001 0.00004 0.00007 -0.00013 -0.00026 0.00004 0.00047 -0.00056 0.00003 0.00008 -0.00054 -0.00157 0.00001 0.00008 -0.00005 0.00001 -0.00046 0.00001 0.00005 -0.00014 -0.00071 -0.00150 0.00166 -0.00109 0.00117 -0.00009 -0.00003 0.00119 -0.00003 0.00164 -0.00025 -0.00001 -0.00094 -0.00031 -0.00046 -0.00024 0.00033 -0.00077 0.00294 -0.00010 0.00087 -0.00001 0.00034 -0.00087 -0.00034 0.00155 -0.00168 -0.00042 -0.00002 0.00083 0.00000 0.00103 -0.00013 0.00143 -0.00005 -0.00053 -0.00131 0.00017 -0.00082 -0.00003 0.00013 0.00029 -0.00069 -0.00026 -0.00026 0.00010 -0.00095 0.00020 0.00021 -0.00021 0.00128 -0.00045 -0.00005 -0.00036 -0.00041 -0.00081 -0.00077 0.00030 0.00027 0.00087 -0.00059 0.00195 0.00207 0.00045 0.00057 -0.00061 -0.00048 0.00232 0.00201 0.00106 0.00784 0.00542 0.00831 -0.00077 -0.00026 0.00078 -0.00061 -0.00010 0.00094 0.00004 -0.00016 -0.00100 -0.00126 -0.00146 -0.00230 -0.00160 0.00196 -0.00363 -0.00007 -0.00228 0.00129 -0.00050 -0.00041 0.00077 0.00086 0.00010 0.00019 0.00053 -0.00064 -0.00044 -0.00160 -0.00191 -0.00273 0.00108 0.00191 0.00112 0.00111 0.00195 0.00115 -0.00026 -0.00056 0.00140 -0.00074 -0.00103 0.00092 -0.00517 -0.00528 0.00111 -0.00052 -0.00095 0.00102 -0.00061 -0.00104 0.00621 0.00703 0.00647 -0.00013 -0.00034 -0.00171 -0.00192 0.00014 -0.00007 -0.00786 -0.00868 1.86480 1.82291 3.47557 3.49357 3.36347 1.82371 1.85591 3.39630 1.84833 1.85033 1.84982 3.47759 1.82413 3.48609 1.87171 3.34396 3.28600 1.84987 3.28710 3.47848 1.85916 1.84891 3.34333 3.48785 1.82395 1.86692 1.87015 1.82296 3.42509 1.84792 1.85181 1.86669 1.77932 1.73763 2.25329 2.23331 1.49753 2.91381 1.71137 1.71252 1.82461 2.05465 1.85130 2.00511 1.69301 1.92116 1.90556 1.83599 1.84548 1.71368 1.92404 1.83602 1.75313 1.82341 1.71188 1.69874 2.91237 1.89724 2.09551 1.72480 2.08625 1.72542 1.85359 1.76559 2.19457 1.51089 1.86273 1.92218 2.15907 1.72675 1.83710 1.82336 2.92020 2.96386 3.08641 3.16511 3.05547 3.01885 3.21080 3.03889 3.02817 2.96860 3.10338 3.32911 3.19457 3.31967 2.98019 3.21671 2.94003 3.08964 3.30106 3.19462 3.26562 2.36944 -2.07945 -0.05582 1.77848 -1.55696 0.27734 -0.59424 -2.75470 1.13184 0.47184 2.57366 -1.29841 1.63859 -0.29633 -2.25140 -2.92062 1.42764 -0.52743 1.78268 -1.96226 0.01635 0.05839 2.59663 -1.70795 1.28602 -3.01307 -1.10280 0.88129 -2.91954 -0.93545 -1.78650 2.63294 0.31931 -1.54443 2.27684 0.41310 1.08604 -0.84349 2.87323 0.94370 -1.15821 0.58317 0.40630 -2.13998 2.17027 -1.45665 2.28026 0.30732 -2.12424 1.84337 -0.58764 -0.25273 -2.56831 1.28387 1.26431 -0.48710 -0.10086 -2.00784 2.09104 1.73369 -0.17329 -2.35760 0.71920 2.81751 -1.19812 1.79222 0.01317 0.04807 -1.73098 -2.20343 2.30070 -0.65940 1.23260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.003585 0.001030 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.662578e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.6434106575 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) -0.0260443073 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.986781 0.000000 0.964639 1.568330 0.000000 6.472190 5.855118 7.307305 0.000000 5.441163 5.046069 6.386580 2.313534 0.000000 1.839191 2.260596 2.558638 6.441933 4.833648 0.000000 2.746301 1.780154 3.290025 4.668347 4.335909 3.448301 0.000000 2.989639 2.148495 3.673490 4.455667 3.776165 3.122043 0.979077 0.000000 3.908527 3.393768 4.598282 3.180687 3.445998 4.599766 2.813493 3.163341 0.000000 4.418452 3.927680 4.972321 3.644496 4.294403 5.358152 3.398056 3.923878 0.965283 0.000000 2.997297 2.148333 3.628379 3.968144 3.857313 3.754649 0.978887 1.548601 1.844740 2.446714 0.000000 3.363975 3.082477 4.089765 3.820026 3.549482 4.011596 3.041838 3.331544 0.990430 1.562857 2.198386 0.000000 5.337093 5.032437 6.294538 3.257039 0.982117 4.414834 4.508332 3.799166 4.081641 4.993352 4.206714 4.030026 0.000000 4.784564 4.399577 5.715502 3.521518 1.557940 3.853919 3.801216 2.990712 3.977476 4.928402 3.675509 3.970773 0.978886 0.000000 5.966946 5.466460 6.834286 0.965063 1.797370 5.880757 4.539824 4.322388 2.749252 3.302309 3.779533 3.188438 2.777678 3.180537 0.000000 5.202188 4.684489 6.025299 1.548277 2.199237 5.357182 3.812271 3.759038 1.769613 2.345402 2.962682 2.294698 3.093210 3.291143 0.983809 0.000000 2.800762 3.099989 3.531596 6.420117 4.559800 0.978100 3.972411 3.427270 5.030594 5.872831 4.261809 4.474535 3.968963 3.433585 5.855379 5.483375 0.000000 3.136771 3.453413 3.966496 5.982062 4.010958 1.546683 4.237216 3.706711 4.714810 5.568498 4.307999 4.081149 3.426816 3.111783 5.318519 5.007824 0.978359 0.000000 3.876103 3.379618 4.675605 4.667451 3.229034 3.010135 2.810228 1.841395 4.285370 5.200747 3.171634 4.287978 2.807875 1.841028 4.473463 4.261389 2.745671 2.988600 0.000000 4.559235 4.057428 5.269375 5.295897 3.921984 3.608958 3.430997 2.471477 5.175532 6.069887 3.934927 5.232209 3.423407 2.464315 5.214393 5.083122 3.250389 3.638918 0.965187 0.000000 3.337426 3.075179 4.143474 5.287749 3.606713 2.138549 3.068806 2.219518 4.488752 5.404757 3.445785 4.272213 3.061339 2.218675 4.936743 4.658563 1.769499 2.129105 0.987893 1.561936 0.000000 4.206450 4.426991 5.105758 5.133407 3.133338 3.156665 4.902847 4.445308 4.281280 5.094482 4.600670 3.609232 2.718639 2.962752 4.304841 4.159097 2.808151 1.846521 3.818211 4.606239 3.313024 0.000000 4.562729 4.575522 5.511342 4.360208 2.216969 3.523702 4.684073 4.120345 4.059414 4.937086 4.358358 3.590733 1.739209 2.114361 3.592660 3.599587 3.099337 2.256726 3.328825 4.097622 3.051600 0.989668 0.000000 5.052269 5.348008 5.912827 5.691061 3.668015 3.939977 5.865420 5.398583 5.069085 5.832258 5.537030 4.376908 3.220591 3.643244 4.827678 4.802587 3.507171 2.534064 4.656007 5.379727 4.140961 0.964663 1.568325 0.000000 2.810851 3.070416 3.526507 5.197980 4.230307 3.211081 3.873048 4.019674 2.722969 3.188370 3.346874 1.739018 4.379182 4.358082 4.409937 3.706618 3.696093 3.189886 4.598581 5.538199 4.201606 2.787245 3.246756 3.447635 0.000000 1.848647 2.236622 2.558295 5.638184 4.613190 2.508856 3.375859 3.571107 2.997800 3.491307 3.064129 2.123238 4.656762 4.432186 4.941514 4.189050 3.185472 2.921919 4.272827 5.161524 3.791524 3.119002 3.591684 3.879105 0.977876 0.000000 3.158154 3.424053 3.988023 5.025916 3.675351 2.969827 4.125397 4.035752 3.111272 3.754295 3.662169 2.209978 3.677705 3.746153 4.182555 3.657774 3.203433 2.507045 4.207103 5.133000 3.754981 1.812719 2.345662 2.482152 0.979908 1.547709 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.603,1.1118,.1829;2.0304,1.4094,-.5636;3.4018,1.652,.1575;-3.7764,.7076,-.832;-2.3689,-1.0472,-.2914;2.4388,-.7174,.0847;.7071,1.6488,-1.7301;.5389,.7078,-1.9418;-1.1694,2.1266,.3111;-1.3557,3.032,.5891;.0036,1.8868,-1.0924;-.5957,1.7352,1.0173;-1.8038,-1.8451,-.3836;-1.133,-1.6084,-1.056;-3.3238,.451,-.0192;-2.5984,1.1065,.0902;2.1444,-1.6427,-.0329;1.4609,-1.7712,.6552;.3448,-1.1207,-2.0398;.5441,-1.5862,-2.8615;1.0477,-1.3828,-1.397;-.0607,-1.768,1.7012;-.766,-1.8515,1.012;-.2708,-2.4074,2.3924;.5292,.9308,2.0717;1.336,1.0152,1.5256;.2972,-.0199,2.0205; 0.7998201 0.6546870 0.5802189 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= 2.37D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 314 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.330912189636 -688.330912190 1 6.859648879099e+02 -2.850675586547e+03 8.647525440228e+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 1.39D+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= 1.23D+00 1.45D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.14D-02 1.09D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.21D-05 5.19D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 4.53D-08 2.10D-05. 49 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 5.07D-11 5.52D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 3.75D-14 2.19D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.19D-09 XBig12= 3.65D-17 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 458 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. 101.608 0.270 98.675 1.813 -0.563 98.182 93.697 0.788 91.886 1.311 -0.729 91.177 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3713.200S Sat Oct 1 11:20:44 2022 -19.12933 -19.12887 -19.12861 -19.12718 -19.12243 -19.11520 -19.11496 -19.11400 -19.11246 -1.02850 -1.02096 -1.01803 -1.01610 -1.00909 -1.00159 -0.99930 -0.99390 -0.98986 -0.54411 -0.54148 -0.53939 -0.53548 -0.53153 -0.52426 -0.52297 -0.52161 -0.52008 -0.44781 -0.42685 -0.42116 -0.40813 -0.39994 -0.38925 -0.38544 -0.38376 -0.36393 -0.33010 -0.32979 -0.32694 -0.32583 -0.32021 -0.31931 -0.31720 -0.31687 -0.31655 0.00476 0.04126 0.04690 0.05135 0.07318 0.09091 0.09455 0.10055 0.10541 0.11805 0.12379 0.13112 0.13993 0.14211 0.15031 0.15309 0.15700 0.16985 0.17531 0.18309 0.19083 0.19893 0.20397 0.20690 0.21240 0.21822 0.22650 0.23491 0.24324 0.24715 0.25215 0.25542 0.25936 0.26405 0.26737 0.27210 0.27758 0.28423 0.28707 0.28889 0.29541 0.29747 0.30006 0.30900 0.32478 0.34448 0.35700 0.41592 0.45835 0.45855 0.46599 0.46911 0.47934 0.50438 0.51041 0.52741 0.53918 0.54624 0.55378 0.56832 0.57200 0.57317 0.58245 0.60330 0.60796 0.62723 0.63213 0.64049 0.64850 0.66713 0.68550 0.69108 0.92196 0.94381 0.95823 0.96256 0.98124 0.99325 0.99822 1.00523 1.01907 1.02339 1.03817 1.04244 1.04763 1.05579 1.05797 1.06354 1.06932 1.07309 1.07949 1.09266 1.10574 1.11145 1.11894 1.12458 1.13572 1.14758 1.17862 1.22634 1.23280 1.25040 1.26990 1.28169 1.28965 1.29895 1.31023 1.31850 1.32585 1.33956 1.35287 1.35867 1.37581 1.39941 1.40785 1.42223 1.43363 1.45381 1.46592 1.47061 1.47894 1.48096 1.50830 1.51049 1.52838 1.54075 1.58003 1.59097 1.60105 1.61418 1.64492 1.65681 1.68232 1.69587 1.70469 1.73584 1.74306 1.74923 1.78680 1.79767 1.80379 1.81589 1.82014 1.84275 2.02207 2.03915 2.04386 2.05362 2.05851 2.15335 2.23712 2.26500 2.28280 2.29916 2.32788 2.35589 2.37435 2.38758 2.40499 2.42921 2.44004 2.46301 2.52592 2.54802 2.57060 2.58228 2.61647 2.68442 2.69484 2.70429 2.71341 2.71363 2.74678 2.76054 2.78534 2.79679 2.80478 2.82382 2.85588 2.87671 3.06803 3.07720 3.08282 3.08568 3.09272 3.09816 3.10042 3.10959 3.12100 3.13353 3.14334 3.15705 3.16084 3.16579 3.17608 3.19588 3.20430 3.21582 3.28218 3.30148 3.30791 3.32299 3.32662 3.33752 3.34698 3.35597 3.40859 3.68088 3.70460 3.70949 3.71530 3.72523 3.73993 3.74332 3.75062 3.75450 3.90475 3.91381 3.92109 3.93039 3.93266 3.93773 3.94966 3.95357 3.96298 4.99941 5.00911 5.02133 5.02255 5.03169 5.04335 5.05775 5.07531 5.08341 5.36339 5.38294 5.39420 5.42164 5.44820 5.45930 5.47455 5.50274 5.53695 5.65374 5.65501 5.66171 5.66234 5.68275 5.69087 5.71526 5.75056 5.78710 49.88064 49.90937 49.91800 49.91831 49.92411 49.92969 49.93818 49.94986 49.97855 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 -0.780909 0.401978 0.362525 0.319906 0.413853 0.380761 -0.756612 0.380430 -0.748126 0.334907 0.382033 0.411569 -0.768358 0.366716 -0.752000 0.418493 -0.736627 0.374170 -0.742871 0.340495 0.399598 -0.781560 0.405445 0.354034 -0.745707 0.371667 0.394193 -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 -0.016406 0.005850 -0.001651 0.012211 -0.013601 0.018304 -0.002778 -0.022081 0.020152 -0.00000 2.83261098e-01 1.00678679e+00 -4.92341169e-01 1.01608394e+02 2.69907828e-01 9.86746957e+01 1.81316537e+00 -5.63098558e-01 9.81823809e+01 -9.9263 -3.4457 -0.0004 0.0010 0.0013 12.1834 36.8995 52.6592 58.1874 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 36.6666 52.4579 58.1392 60.2511 67.2390 69.6412 76.5226 104.8577 166.8205 170.5581 180.5747 189.2590 190.7651 200.2456 206.9932 212.6115 215.1526 226.2774 228.9808 234.8549 239.2629 258.3284 261.7406 270.4074 274.6422 291.4019 393.1257 423.0459 444.5913 461.3031 485.9916 505.8851 533.7987 560.0355 567.8289 593.0597 634.6912 671.4770 692.4700 706.7093 707.6207 709.9710 747.7049 771.3569 811.6121 862.7536 895.0884 919.3672 1598.6252 1599.7069 1604.0699 1609.2697 1619.6272 1629.3456 1637.2905 1638.6267 1646.1051 3265.3308 3279.5602 3318.9098 3349.6614 3403.6287 3460.3201 3497.5717 3508.1087 3525.5243 3532.4849 3542.4888 3547.5585 3569.8234 3826.7457 3830.8400 3832.2157 3836.1791 3836.4477 5.1198 6.2223 6.6429 6.1522 7.1301 6.7435 7.2840 7.7406 1.8352 3.7760 5.3977 4.2980 4.6072 3.2251 5.0639 6.1403 4.5227 2.3587 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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:2.7561,.5248,.4169;2.2492,1.1593,-.1436;3.6369,.8986,.5389;-3.589,1.5688,-.3174;-2.5126,-.47,-.5094;2.2764,-1.0949,-.3104;.9958,2.0142,-1.075;.6678,1.2523,-1.595;-.7826,2.0351,1.105;-.8102,2.7991,1.6943;.3402,2.1217,-.3561;-.2907,1.3285,1.5947;-2.0945,-1.2641,-.9084;-1.3881,-.9173,-1.4906;-3.1937,.9681,.3263;-2.3659,1.412,.6189;1.8261,-1.8552,-.73;1.126,-2.106,-.0943;.1587,-.362,-2.3202;.2795,-.5297,-3.263;.8008,-.9484,-1.8514;-.3789,-2.225,.969;-1.0832,-1.9393,.3351;-.702,-3.0247,1.401;.6696,.0269,2.2333;1.4824,.1661,1.7079;.2759,-.7906,1.8633; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7561,.5248,.4169;2.2492,1.1593,-.1436;3.6369,.8986,.5389;-3.589,1.5688,-.3174;-2.5126,-.47,-.5094;2.2764,-1.0949,-.3104;.9958,2.0142,-1.075;.6678,1.2523,-1.595;-.7826,2.0351,1.105;-.8102,2.7991,1.6943;.3402,2.1217,-.3561;-.2907,1.3285,1.5947;-2.0945,-1.2641,-.9084;-1.3881,-.9173,-1.4906;-3.1937,.9681,.3263;-2.3659,1.412,.6189;1.8261,-1.8552,-.73;1.126,-2.106,-.0943;.1587,-.362,-2.3202;.2796,-.5297,-3.263;.8008,-.9484,-1.8514;-.3789,-2.225,.969;-1.0832,-1.9393,.3351;-.702,-3.0247,1.401;.6696,.0269,2.2333;1.4825,.1661,1.7079;.2759,-.7906,1.8633; 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 CONF6 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 45 611.6434106575 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) -0.0260443073 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986781 0.000000 0.964639 1.568330 0.000000 6.472190 5.855118 7.307305 0.000000 5.441163 5.046069 6.386580 2.313534 0.000000 1.839191 2.260596 2.558638 6.441933 4.833648 0.000000 2.746301 1.780154 3.290025 4.668347 4.335909 3.448301 0.000000 2.989639 2.148495 3.673490 4.455667 3.776165 3.122043 0.979077 0.000000 3.908527 3.393768 4.598282 3.180687 3.445998 4.599766 2.813493 3.163341 0.000000 4.418452 3.927680 4.972321 3.644496 4.294403 5.358152 3.398056 3.923878 0.965283 0.000000 2.997297 2.148333 3.628379 3.968144 3.857313 3.754649 0.978887 1.548601 1.844740 2.446714 0.000000 3.363975 3.082477 4.089765 3.820026 3.549482 4.011596 3.041838 3.331544 0.990430 1.562857 2.198386 0.000000 5.337093 5.032437 6.294538 3.257039 0.982117 4.414834 4.508332 3.799166 4.081641 4.993352 4.206714 4.030026 0.000000 4.784564 4.399577 5.715502 3.521518 1.557940 3.853919 3.801216 2.990712 3.977476 4.928402 3.675509 3.970773 0.978886 0.000000 5.966946 5.466460 6.834286 0.965063 1.797370 5.880757 4.539824 4.322388 2.749252 3.302309 3.779533 3.188438 2.777678 3.180537 0.000000 5.202188 4.684489 6.025299 1.548277 2.199237 5.357182 3.812271 3.759038 1.769613 2.345402 2.962682 2.294698 3.093210 3.291143 0.983809 0.000000 2.800762 3.099989 3.531596 6.420117 4.559800 0.978100 3.972411 3.427270 5.030594 5.872831 4.261809 4.474535 3.968963 3.433585 5.855379 5.483375 0.000000 3.136771 3.453413 3.966496 5.982062 4.010958 1.546683 4.237216 3.706711 4.714810 5.568498 4.307999 4.081149 3.426816 3.111783 5.318519 5.007824 0.978359 0.000000 3.876103 3.379618 4.675605 4.667451 3.229034 3.010135 2.810228 1.841395 4.285370 5.200747 3.171634 4.287978 2.807875 1.841028 4.473463 4.261389 2.745671 2.988600 0.000000 4.559235 4.057428 5.269375 5.295897 3.921984 3.608958 3.430997 2.471477 5.175532 6.069887 3.934927 5.232209 3.423407 2.464315 5.214393 5.083122 3.250389 3.638918 0.965187 0.000000 3.337426 3.075179 4.143474 5.287749 3.606713 2.138549 3.068806 2.219518 4.488752 5.404757 3.445785 4.272213 3.061339 2.218675 4.936743 4.658563 1.769499 2.129105 0.987893 1.561936 0.000000 4.206450 4.426991 5.105758 5.133407 3.133338 3.156665 4.902847 4.445308 4.281280 5.094482 4.600670 3.609232 2.718639 2.962752 4.304841 4.159097 2.808151 1.846521 3.818211 4.606239 3.313024 0.000000 4.562729 4.575522 5.511342 4.360208 2.216969 3.523702 4.684073 4.120345 4.059414 4.937086 4.358358 3.590733 1.739209 2.114361 3.592660 3.599587 3.099337 2.256726 3.328825 4.097622 3.051600 0.989668 0.000000 5.052269 5.348008 5.912827 5.691061 3.668015 3.939977 5.865420 5.398583 5.069085 5.832258 5.537030 4.376908 3.220591 3.643244 4.827678 4.802587 3.507171 2.534064 4.656007 5.379727 4.140961 0.964663 1.568325 0.000000 2.810851 3.070416 3.526507 5.197980 4.230307 3.211081 3.873048 4.019674 2.722969 3.188370 3.346874 1.739018 4.379182 4.358082 4.409937 3.706618 3.696093 3.189886 4.598581 5.538199 4.201606 2.787245 3.246756 3.447635 0.000000 1.848647 2.236622 2.558295 5.638184 4.613190 2.508856 3.375859 3.571107 2.997800 3.491307 3.064129 2.123238 4.656762 4.432186 4.941514 4.189050 3.185472 2.921919 4.272827 5.161524 3.791524 3.119002 3.591684 3.879105 0.977876 0.000000 3.158154 3.424053 3.988023 5.025916 3.675351 2.969827 4.125397 4.035752 3.111272 3.754295 3.662169 2.209978 3.677705 3.746153 4.182555 3.657774 3.203433 2.507045 4.207103 5.133000 3.754981 1.812719 2.345662 2.482152 0.979908 1.547709 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.603,1.1118,.1829;2.0304,1.4094,-.5636;3.4018,1.652,.1575;-3.7764,.7076,-.832;-2.3689,-1.0472,-.2914;2.4388,-.7174,.0847;.7071,1.6488,-1.7301;.5389,.7078,-1.9418;-1.1694,2.1266,.3111;-1.3557,3.032,.5891;.0036,1.8868,-1.0924;-.5957,1.7352,1.0173;-1.8038,-1.8451,-.3836;-1.133,-1.6084,-1.056;-3.3238,.451,-.0192;-2.5984,1.1065,.0902;2.1444,-1.6427,-.0329;1.4609,-1.7712,.6552;.3448,-1.1207,-2.0398;.5441,-1.5862,-2.8615;1.0477,-1.3828,-1.397;-.0607,-1.768,1.7012;-.766,-1.8515,1.012;-.2708,-2.4074,2.3924;.5292,.9308,2.0717;1.336,1.0152,1.5256;.2972,-.0199,2.0205; 0.7998201 0.6546870 0.5802189 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= 2.37D-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 -688.330912189629 -688.330912189601 0.000000000028 -688.330912190 2 6.859648981152e+02 -2.850675602424e+03 8.647525496952e+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. PT98S Sat Oct 1 11:20:57 2022 -19.12933 -19.12887 -19.12861 -19.12718 -19.12243 -19.11520 -19.11496 -19.11401 -19.11246 -1.02850 -1.02096 -1.01803 -1.01610 -1.00909 -1.00159 -0.99930 -0.99390 -0.98986 -0.54411 -0.54148 -0.53939 -0.53548 -0.53153 -0.52426 -0.52297 -0.52161 -0.52008 -0.44781 -0.42685 -0.42116 -0.40813 -0.39994 -0.38925 -0.38544 -0.38376 -0.36393 -0.33010 -0.32979 -0.32694 -0.32583 -0.32021 -0.31931 -0.31720 -0.31687 -0.31655 0.00476 0.04126 0.04690 0.05135 0.07318 0.09091 0.09455 0.10055 0.10541 0.11805 0.12379 0.13112 0.13993 0.14211 0.15031 0.15309 0.15700 0.16985 0.17531 0.18309 0.19083 0.19893 0.20397 0.20690 0.21240 0.21822 0.22650 0.23491 0.24324 0.24715 0.25215 0.25542 0.25936 0.26405 0.26737 0.27210 0.27758 0.28423 0.28707 0.28889 0.29541 0.29747 0.30006 0.30900 0.32478 0.34448 0.35700 0.41592 0.45835 0.45855 0.46599 0.46911 0.47934 0.50438 0.51041 0.52741 0.53918 0.54624 0.55378 0.56832 0.57200 0.57317 0.58245 0.60330 0.60796 0.62723 0.63213 0.64049 0.64850 0.66713 0.68550 0.69108 0.92196 0.94381 0.95823 0.96256 0.98124 0.99325 0.99822 1.00523 1.01907 1.02339 1.03817 1.04244 1.04763 1.05579 1.05797 1.06354 1.06932 1.07309 1.07949 1.09266 1.10574 1.11145 1.11894 1.12458 1.13572 1.14758 1.17862 1.22634 1.23280 1.25040 1.26990 1.28169 1.28965 1.29895 1.31023 1.31850 1.32585 1.33956 1.35287 1.35867 1.37581 1.39941 1.40785 1.42223 1.43363 1.45381 1.46592 1.47061 1.47894 1.48096 1.50830 1.51049 1.52838 1.54075 1.58003 1.59097 1.60105 1.61418 1.64492 1.65681 1.68232 1.69587 1.70469 1.73584 1.74306 1.74923 1.78680 1.79767 1.80379 1.81589 1.82014 1.84275 2.02207 2.03915 2.04386 2.05362 2.05851 2.15335 2.23712 2.26500 2.28280 2.29916 2.32788 2.35589 2.37435 2.38758 2.40499 2.42921 2.44004 2.46301 2.52592 2.54802 2.57060 2.58228 2.61647 2.68442 2.69484 2.70429 2.71341 2.71363 2.74678 2.76054 2.78534 2.79679 2.80478 2.82382 2.85588 2.87671 3.06803 3.07720 3.08282 3.08568 3.09272 3.09816 3.10042 3.10959 3.12100 3.13353 3.14334 3.15705 3.16084 3.16579 3.17608 3.19588 3.20430 3.21582 3.28218 3.30148 3.30791 3.32299 3.32662 3.33752 3.34698 3.35597 3.40859 3.68088 3.70460 3.70949 3.71530 3.72523 3.73993 3.74332 3.75062 3.75450 3.90475 3.91381 3.92109 3.93039 3.93266 3.93773 3.94966 3.95357 3.96298 4.99941 5.00911 5.02133 5.02255 5.03169 5.04335 5.05775 5.07531 5.08341 5.36339 5.38294 5.39420 5.42164 5.44820 5.45930 5.47455 5.50274 5.53695 5.65374 5.65501 5.66171 5.66234 5.68275 5.69087 5.71526 5.75056 5.78710 49.88064 49.90937 49.91800 49.91831 49.92411 49.92969 49.93818 49.94986 49.97855 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 -0.780909 0.401978 0.362525 0.319906 0.413852 0.380761 -0.756614 0.380430 -0.748126 0.334907 0.382033 0.411569 -0.768357 0.366716 -0.752000 0.418493 -0.736627 0.374170 -0.742871 0.340495 0.399598 -0.781560 0.405445 0.354034 -0.745708 0.371667 0.394193 0.00000 0.7200 2.5590 -1.2514 2.9382 -62.5717 -56.6544 -60.3686 -1.8585 2.8094 0.5733 -2.7068 3.2105 -0.5037 -1.8585 2.8094 0.5733 31.1135 39.2746 -22.8829 -9.0736 62.3967 -23.0896 -9.3894 -52.3186 25.8522 13.2627 -1130.8413 -789.1359 -628.3921 71.6202 108.1129 -43.1044 8.8365 -23.9659 9.6437 -351.5281 -298.0150 -220.2322 -18.1204 -20.2767 -28.9357 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3309122 RMSD=8.414e-09 Dipole=0.4576849,1.0545916,-0.1208912 Quadrupole=-2.3820697,2.301535,0.0805347,-1.2632424,1.7839643,1.0630982 PG=C01 [X(H18O9)] 0 2.7560551403 0.5247971234 0.4168621089 0 2.2491566058 1.1593281844 -0.143638898 0 3.6369135669 0.8986034856 0.5388657186 0 -3.5890441787 1.5687720329 -0.3173575654 0 -2.5125826362 -0.4700469988 -0.5094164367 0 2.2763702664 -1.0949410623 -0.3104451035 0 0.9958330432 2.0141561466 -1.074981383 0 0.667752619 1.2522534156 -1.5950377323 0 -0.7826000096 2.0350681194 1.1050368047 0 -0.8102162215 2.7991427708 1.6942720696 0 0.3402016794 2.1216654863 -0.3560876586 0 -0.2907450946 1.3285093763 1.5947350603 0 -2.09450567 -1.2641238925 -0.9084247443 0 -1.3881057211 -0.9172844676 -1.4905925343 0 -3.1937111726 0.9680937811 0.3262602255 0 -2.3659408632 1.411978485 0.6189091419 0 1.8261461839 -1.8551631596 -0.7300157342 0 1.1259981093 -2.1059662815 -0.0943447529 0 0.1587291132 -0.3619697214 -2.3202372405 0 0.2795495293 -0.5296825698 -3.2630315887 0 0.8008093566 -0.9483876238 -1.8514304233 0 -0.378939783 -2.2249673155 0.9689704469 0 -1.0832185482 -1.9393023069 0.335070776 0 -0.7019539151 -3.0247291649 1.4009640832 0 0.6695556076 0.026884364 2.233310515 0 1.4824499593 0.1661365073 1.7079036272 0 0.2758758193 -0.7906419491 1.8633293603 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7561,.5248,.4169;2.2492,1.1593,-.1436;3.6369,.8986,.5389;-3.589,1.5688,-.3174;-2.5126,-.47,-.5094;2.2764,-1.0949,-.3104;.9958,2.0142,-1.075;.6678,1.2523,-1.595;-.7826,2.0351,1.105;-.8102,2.7991,1.6943;.3402,2.1217,-.3561;-.2907,1.3285,1.5947;-2.0945,-1.2641,-.9084;-1.3881,-.9173,-1.4906;-3.1937,.9681,.3263;-2.3659,1.412,.6189;1.8261,-1.8552,-.73;1.126,-2.106,-.0943;.1587,-.362,-2.3202;.2796,-.5297,-3.263;.8008,-.9484,-1.8514;-.3789,-2.225,.969;-1.0832,-1.9393,.3351;-.702,-3.0247,1.401;.6696,.0269,2.2333;1.4825,.1661,1.7079;.2759,-.7906,1.8633; 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 CONF6 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 45 611.6434106575 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) -0.0260443073 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986781 0.000000 0.964639 1.568330 0.000000 6.472190 5.855118 7.307305 0.000000 5.441163 5.046069 6.386580 2.313534 0.000000 1.839191 2.260596 2.558638 6.441933 4.833648 0.000000 2.746301 1.780154 3.290025 4.668347 4.335909 3.448301 0.000000 2.989639 2.148495 3.673490 4.455667 3.776165 3.122043 0.979077 0.000000 3.908527 3.393768 4.598282 3.180687 3.445998 4.599766 2.813493 3.163341 0.000000 4.418452 3.927680 4.972321 3.644496 4.294403 5.358152 3.398056 3.923878 0.965283 0.000000 2.997297 2.148333 3.628379 3.968144 3.857313 3.754649 0.978887 1.548601 1.844740 2.446714 0.000000 3.363975 3.082477 4.089765 3.820026 3.549482 4.011596 3.041838 3.331544 0.990430 1.562857 2.198386 0.000000 5.337093 5.032437 6.294538 3.257039 0.982117 4.414834 4.508332 3.799166 4.081641 4.993352 4.206714 4.030026 0.000000 4.784564 4.399577 5.715502 3.521518 1.557940 3.853919 3.801216 2.990712 3.977476 4.928402 3.675509 3.970773 0.978886 0.000000 5.966946 5.466460 6.834286 0.965063 1.797370 5.880757 4.539824 4.322388 2.749252 3.302309 3.779533 3.188438 2.777678 3.180537 0.000000 5.202188 4.684489 6.025299 1.548277 2.199237 5.357182 3.812271 3.759038 1.769613 2.345402 2.962682 2.294698 3.093210 3.291143 0.983809 0.000000 2.800762 3.099989 3.531596 6.420117 4.559800 0.978100 3.972411 3.427270 5.030594 5.872831 4.261809 4.474535 3.968963 3.433585 5.855379 5.483375 0.000000 3.136771 3.453413 3.966496 5.982062 4.010958 1.546683 4.237216 3.706711 4.714810 5.568498 4.307999 4.081149 3.426816 3.111783 5.318519 5.007824 0.978359 0.000000 3.876103 3.379618 4.675605 4.667451 3.229034 3.010135 2.810228 1.841395 4.285370 5.200747 3.171634 4.287978 2.807875 1.841028 4.473463 4.261389 2.745671 2.988600 0.000000 4.559235 4.057428 5.269375 5.295897 3.921984 3.608958 3.430997 2.471477 5.175532 6.069887 3.934927 5.232209 3.423407 2.464315 5.214393 5.083122 3.250389 3.638918 0.965187 0.000000 3.337426 3.075179 4.143474 5.287749 3.606713 2.138549 3.068806 2.219518 4.488752 5.404757 3.445785 4.272213 3.061339 2.218675 4.936743 4.658563 1.769499 2.129105 0.987893 1.561936 0.000000 4.206450 4.426991 5.105758 5.133407 3.133338 3.156665 4.902847 4.445308 4.281280 5.094482 4.600670 3.609232 2.718639 2.962752 4.304841 4.159097 2.808151 1.846521 3.818211 4.606239 3.313024 0.000000 4.562729 4.575522 5.511342 4.360208 2.216969 3.523702 4.684073 4.120345 4.059414 4.937086 4.358358 3.590733 1.739209 2.114361 3.592660 3.599587 3.099337 2.256726 3.328825 4.097622 3.051600 0.989668 0.000000 5.052269 5.348008 5.912827 5.691061 3.668015 3.939977 5.865420 5.398583 5.069085 5.832258 5.537030 4.376908 3.220591 3.643244 4.827678 4.802587 3.507171 2.534064 4.656007 5.379727 4.140961 0.964663 1.568325 0.000000 2.810851 3.070416 3.526507 5.197980 4.230307 3.211081 3.873048 4.019674 2.722969 3.188370 3.346874 1.739018 4.379182 4.358082 4.409937 3.706618 3.696093 3.189886 4.598581 5.538199 4.201606 2.787245 3.246756 3.447635 0.000000 1.848647 2.236622 2.558295 5.638184 4.613190 2.508856 3.375859 3.571107 2.997800 3.491307 3.064129 2.123238 4.656762 4.432186 4.941514 4.189050 3.185472 2.921919 4.272827 5.161524 3.791524 3.119002 3.591684 3.879105 0.977876 0.000000 3.158154 3.424053 3.988023 5.025916 3.675351 2.969827 4.125397 4.035752 3.111272 3.754295 3.662169 2.209978 3.677705 3.746153 4.182555 3.657774 3.203433 2.507045 4.207103 5.133000 3.754981 1.812719 2.345662 2.482152 0.979908 1.547709 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.603,1.1118,.1829;2.0304,1.4094,-.5636;3.4018,1.652,.1575;-3.7764,.7076,-.832;-2.3689,-1.0472,-.2914;2.4388,-.7174,.0847;.7071,1.6488,-1.7301;.5389,.7078,-1.9418;-1.1694,2.1266,.3111;-1.3557,3.032,.5891;.0036,1.8868,-1.0924;-.5957,1.7352,1.0173;-1.8038,-1.8451,-.3836;-1.133,-1.6084,-1.056;-3.3238,.451,-.0192;-2.5984,1.1065,.0902;2.1444,-1.6427,-.0329;1.4609,-1.7712,.6552;.3448,-1.1207,-2.0398;.5441,-1.5862,-2.8615;1.0477,-1.3828,-1.397;-.0607,-1.768,1.7012;-.766,-1.8515,1.012;-.2708,-2.4074,2.3924;.5292,.9308,2.0717;1.336,1.0152,1.5256;.2972,-.0199,2.0205; 0.7998201 0.6546870 0.5802189 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= 2.37D-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 -688.330912189629 -688.330912189599 0.000000000030 -688.330912190 2 6.859648981152e+02 -2.850675602424e+03 8.647525496952e+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 7.8800 157.34 0.0296 0.000 42 46 -0.11485 44 46 0.54950 45 46 0.39809 -688.041326978 2 Singlet-A 7.8840 157.26 0.0206 0.000 44 46 -0.41258 45 46 0.54944 3 Singlet-A 7.9000 156.94 0.0388 0.000 43 46 0.68754 4 Singlet-A 7.9607 155.75 0.0176 0.000 41 46 0.65553 41 47 -0.17923 5 Singlet-A 7.9790 155.39 0.1787 0.000 42 46 0.67802 6 Singlet-A 8.0805 153.44 0.0001 0.000 39 46 -0.19649 40 46 0.64450 7 Singlet-A 8.1226 152.64 0.0300 0.000 39 46 0.64171 40 46 0.19667 8 Singlet-A 8.2037 151.13 0.1323 0.000 37 46 0.28495 38 46 0.61269 9 Singlet-A 8.2289 150.67 0.1691 0.000 37 46 0.60641 37 47 0.10096 38 46 -0.28325 40 48 0.12951 10 Singlet-A 8.9120 139.12 0.0196 0.000 41 46 0.21110 41 47 0.57328 41 50 -0.17070 44 47 -0.21800 11 Singlet-A 8.9918 137.89 0.0309 0.000 41 47 0.15730 43 47 -0.20466 44 47 0.50324 45 47 0.33172 12 Singlet-A 8.9977 137.79 0.0022 0.000 41 47 -0.11779 43 47 -0.13862 44 47 -0.38950 45 47 0.51405 13 Singlet-A 9.0015 137.74 0.0005 0.000 36 46 0.12542 42 47 0.13784 43 47 0.57265 45 47 0.27061 45 48 0.10442 14 Singlet-A 9.0594 136.86 0.0101 0.000 36 46 0.27181 38 47 0.11482 40 47 0.14233 42 47 0.47307 43 48 0.17964 44 48 -0.18760 45 48 -0.15898 15 Singlet-A 9.0849 136.47 0.0277 0.000 37 48 -0.10421 40 47 -0.16386 42 47 0.33748 43 47 -0.19608 43 48 -0.19858 44 48 0.25267 45 48 0.34670 16 Singlet-A 9.0978 136.28 0.0283 0.000 39 49 0.11081 40 48 0.18702 40 49 0.13386 42 47 0.10614 43 48 0.12920 44 48 0.45604 44 49 -0.13135 45 48 -0.29922 45 49 -0.11776 17 Singlet-A 9.1011 136.23 0.0082 0.000 37 46 0.11986 37 47 -0.14422 39 48 -0.13010 39 49 0.11805 40 47 0.12278 40 48 -0.19461 41 48 0.10518 42 47 -0.16311 43 48 0.28411 44 48 0.23962 44 49 -0.12269 45 47 -0.11426 45 48 0.19981 45 49 0.24158 18 Singlet-A 9.1268 135.85 0.0305 0.000 36 46 -0.25062 39 47 0.13434 39 48 0.12421 40 48 0.10647 40 49 0.13575 42 47 0.10785 43 48 0.42256 45 48 0.29377 45 49 -0.10203 19 Singlet-A 9.1323 135.76 0.0313 0.000 36 46 -0.15009 37 47 -0.19897 37 48 0.15671 39 47 0.20064 40 47 0.26760 40 48 -0.21150 42 47 0.11485 42 48 -0.19809 43 47 0.15936 43 48 -0.20061 44 48 0.16238 45 49 -0.11252 20 Singlet-A 9.1495 135.51 0.0154 0.000 36 46 0.36522 39 47 0.25320 39 48 0.16503 39 49 -0.23859 41 48 -0.15150 42 47 -0.16414 42 49 0.12467 44 48 0.16664 44 49 0.14845 PT3390.300S Sat Oct 1 11:28:04 2022 -19.12933 -19.12887 -19.12861 -19.12718 -19.12243 -19.11520 -19.11496 -19.11401 -19.11246 -1.02850 -1.02096 -1.01803 -1.01610 -1.00909 -1.00159 -0.99930 -0.99390 -0.98986 -0.54411 -0.54148 -0.53939 -0.53548 -0.53153 -0.52426 -0.52297 -0.52161 -0.52008 -0.44781 -0.42685 -0.42116 -0.40813 -0.39994 -0.38925 -0.38544 -0.38376 -0.36393 -0.33010 -0.32979 -0.32694 -0.32583 -0.32021 -0.31931 -0.31720 -0.31687 -0.31655 0.00476 0.04126 0.04690 0.05135 0.07318 0.09091 0.09455 0.10055 0.10541 0.11805 0.12379 0.13112 0.13993 0.14211 0.15031 0.15309 0.15700 0.16985 0.17531 0.18309 0.19083 0.19893 0.20397 0.20690 0.21240 0.21822 0.22650 0.23491 0.24324 0.24715 0.25215 0.25542 0.25936 0.26405 0.26737 0.27210 0.27758 0.28423 0.28707 0.28889 0.29541 0.29747 0.30006 0.30900 0.32478 0.34448 0.35700 0.41592 0.45835 0.45855 0.46599 0.46911 0.47934 0.50438 0.51041 0.52741 0.53918 0.54624 0.55378 0.56832 0.57200 0.57317 0.58245 0.60330 0.60796 0.62723 0.63213 0.64049 0.64850 0.66713 0.68550 0.69108 0.92196 0.94381 0.95823 0.96256 0.98124 0.99325 0.99822 1.00523 1.01907 1.02339 1.03817 1.04244 1.04763 1.05579 1.05797 1.06354 1.06932 1.07309 1.07949 1.09266 1.10574 1.11145 1.11894 1.12458 1.13572 1.14758 1.17862 1.22634 1.23280 1.25040 1.26990 1.28169 1.28965 1.29895 1.31023 1.31850 1.32585 1.33956 1.35287 1.35867 1.37581 1.39941 1.40785 1.42223 1.43363 1.45381 1.46592 1.47061 1.47894 1.48096 1.50830 1.51049 1.52838 1.54075 1.58003 1.59097 1.60105 1.61418 1.64492 1.65681 1.68232 1.69587 1.70469 1.73584 1.74306 1.74923 1.78680 1.79767 1.80379 1.81589 1.82014 1.84275 2.02207 2.03915 2.04386 2.05362 2.05851 2.15335 2.23712 2.26500 2.28280 2.29916 2.32788 2.35589 2.37435 2.38758 2.40499 2.42921 2.44004 2.46301 2.52592 2.54802 2.57060 2.58228 2.61647 2.68442 2.69484 2.70429 2.71341 2.71363 2.74678 2.76054 2.78534 2.79679 2.80478 2.82382 2.85588 2.87671 3.06803 3.07720 3.08282 3.08568 3.09272 3.09816 3.10042 3.10959 3.12100 3.13353 3.14334 3.15705 3.16084 3.16579 3.17608 3.19588 3.20430 3.21582 3.28218 3.30148 3.30791 3.32299 3.32662 3.33752 3.34698 3.35597 3.40859 3.68088 3.70460 3.70949 3.71530 3.72523 3.73993 3.74332 3.75062 3.75450 3.90475 3.91381 3.92109 3.93039 3.93266 3.93773 3.94966 3.95357 3.96298 4.99941 5.00911 5.02133 5.02255 5.03169 5.04335 5.05775 5.07531 5.08341 5.36339 5.38294 5.39420 5.42164 5.44820 5.45930 5.47455 5.50274 5.53695 5.65374 5.65501 5.66171 5.66234 5.68275 5.69087 5.71526 5.75056 5.78710 49.88064 49.90937 49.91800 49.91831 49.92411 49.92969 49.93818 49.94986 49.97855 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 -0.780909 0.401978 0.362525 0.319906 0.413852 0.380761 -0.756614 0.380430 -0.748126 0.334907 0.382033 0.411569 -0.768357 0.366716 -0.752000 0.418493 -0.736627 0.374170 -0.742871 0.340495 0.399598 -0.781560 0.405445 0.354034 -0.745708 0.371667 0.394193 -0.00000 0.7200 2.5590 -1.2514 2.9382 -62.5717 -56.6544 -60.3686 -1.8585 2.8094 0.5733 -2.7068 3.2105 -0.5037 -1.8585 2.8094 0.5733 31.1135 39.2746 -22.8829 -9.0736 62.3967 -23.0896 -9.3894 -52.3186 25.8522 13.2627 -1130.8413 -789.1359 -628.3921 71.6202 108.1129 -43.1044 8.8365 -23.9659 9.6437 -351.5281 -298.0150 -220.2322 -18.1204 -20.2767 -28.9357 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3309122 RMSD=8.414e-09 PG=C01 [X(H18O9)] 0 2.7560551403 0.5247971234 0.4168621089 0 2.2491566058 1.1593281844 -0.143638898 0 3.6369135669 0.8986034856 0.5388657186 0 -3.5890441787 1.5687720329 -0.3173575654 0 -2.5125826362 -0.4700469988 -0.5094164367 0 2.2763702664 -1.0949410623 -0.3104451035 0 0.9958330432 2.0141561466 -1.074981383 0 0.667752619 1.2522534156 -1.5950377323 0 -0.7826000096 2.0350681194 1.1050368047 0 -0.8102162215 2.7991427708 1.6942720696 0 0.3402016794 2.1216654863 -0.3560876586 0 -0.2907450946 1.3285093763 1.5947350603 0 -2.09450567 -1.2641238925 -0.9084247443 0 -1.3881057211 -0.9172844676 -1.4905925343 0 -3.1937111726 0.9680937811 0.3262602255 0 -2.3659408632 1.411978485 0.6189091419 0 1.8261461839 -1.8551631596 -0.7300157342 0 1.1259981093 -2.1059662815 -0.0943447529 0 0.1587291132 -0.3619697214 -2.3202372405 0 0.2795495293 -0.5296825698 -3.2630315887 0 0.8008093566 -0.9483876238 -1.8514304233 0 -0.378939783 -2.2249673155 0.9689704469 0 -1.0832185482 -1.9393023069 0.335070776 0 -0.7019539151 -3.0247291649 1.4009640832 0 0.6695556076 0.026884364 2.233310515 0 1.4824499593 0.1661365073 1.7079036272 0 0.2758758193 -0.7906419491 1.8633293603 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7561,.5248,.4169;2.2492,1.1593,-.1436;3.6369,.8986,.5389;-3.589,1.5688,-.3174;-2.5126,-.47,-.5094;2.2764,-1.0949,-.3104;.9958,2.0142,-1.075;.6678,1.2523,-1.595;-.7826,2.0351,1.105;-.8102,2.7991,1.6943;.3402,2.1217,-.3561;-.2907,1.3285,1.5947;-2.0945,-1.2641,-.9084;-1.3881,-.9173,-1.4906;-3.1937,.9681,.3263;-2.3659,1.412,.6189;1.8261,-1.8552,-.73;1.126,-2.106,-.0943;.1587,-.362,-2.3202;.2796,-.5297,-3.263;.8008,-.9484,-1.8514;-.3789,-2.225,.969;-1.0832,-1.9393,.3351;-.702,-3.0247,1.401;.6696,.0269,2.2333;1.4825,.1661,1.7079;.2759,-.7906,1.8633; 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 CONF6 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 45 611.6434106575 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) -0.0260443073 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986781 0.000000 0.964639 1.568330 0.000000 6.472190 5.855118 7.307305 0.000000 5.441163 5.046069 6.386580 2.313534 0.000000 1.839191 2.260596 2.558638 6.441933 4.833648 0.000000 2.746301 1.780154 3.290025 4.668347 4.335909 3.448301 0.000000 2.989639 2.148495 3.673490 4.455667 3.776165 3.122043 0.979077 0.000000 3.908527 3.393768 4.598282 3.180687 3.445998 4.599766 2.813493 3.163341 0.000000 4.418452 3.927680 4.972321 3.644496 4.294403 5.358152 3.398056 3.923878 0.965283 0.000000 2.997297 2.148333 3.628379 3.968144 3.857313 3.754649 0.978887 1.548601 1.844740 2.446714 0.000000 3.363975 3.082477 4.089765 3.820026 3.549482 4.011596 3.041838 3.331544 0.990430 1.562857 2.198386 0.000000 5.337093 5.032437 6.294538 3.257039 0.982117 4.414834 4.508332 3.799166 4.081641 4.993352 4.206714 4.030026 0.000000 4.784564 4.399577 5.715502 3.521518 1.557940 3.853919 3.801216 2.990712 3.977476 4.928402 3.675509 3.970773 0.978886 0.000000 5.966946 5.466460 6.834286 0.965063 1.797370 5.880757 4.539824 4.322388 2.749252 3.302309 3.779533 3.188438 2.777678 3.180537 0.000000 5.202188 4.684489 6.025299 1.548277 2.199237 5.357182 3.812271 3.759038 1.769613 2.345402 2.962682 2.294698 3.093210 3.291143 0.983809 0.000000 2.800762 3.099989 3.531596 6.420117 4.559800 0.978100 3.972411 3.427270 5.030594 5.872831 4.261809 4.474535 3.968963 3.433585 5.855379 5.483375 0.000000 3.136771 3.453413 3.966496 5.982062 4.010958 1.546683 4.237216 3.706711 4.714810 5.568498 4.307999 4.081149 3.426816 3.111783 5.318519 5.007824 0.978359 0.000000 3.876103 3.379618 4.675605 4.667451 3.229034 3.010135 2.810228 1.841395 4.285370 5.200747 3.171634 4.287978 2.807875 1.841028 4.473463 4.261389 2.745671 2.988600 0.000000 4.559235 4.057428 5.269375 5.295897 3.921984 3.608958 3.430997 2.471477 5.175532 6.069887 3.934927 5.232209 3.423407 2.464315 5.214393 5.083122 3.250389 3.638918 0.965187 0.000000 3.337426 3.075179 4.143474 5.287749 3.606713 2.138549 3.068806 2.219518 4.488752 5.404757 3.445785 4.272213 3.061339 2.218675 4.936743 4.658563 1.769499 2.129105 0.987893 1.561936 0.000000 4.206450 4.426991 5.105758 5.133407 3.133338 3.156665 4.902847 4.445308 4.281280 5.094482 4.600670 3.609232 2.718639 2.962752 4.304841 4.159097 2.808151 1.846521 3.818211 4.606239 3.313024 0.000000 4.562729 4.575522 5.511342 4.360208 2.216969 3.523702 4.684073 4.120345 4.059414 4.937086 4.358358 3.590733 1.739209 2.114361 3.592660 3.599587 3.099337 2.256726 3.328825 4.097622 3.051600 0.989668 0.000000 5.052269 5.348008 5.912827 5.691061 3.668015 3.939977 5.865420 5.398583 5.069085 5.832258 5.537030 4.376908 3.220591 3.643244 4.827678 4.802587 3.507171 2.534064 4.656007 5.379727 4.140961 0.964663 1.568325 0.000000 2.810851 3.070416 3.526507 5.197980 4.230307 3.211081 3.873048 4.019674 2.722969 3.188370 3.346874 1.739018 4.379182 4.358082 4.409937 3.706618 3.696093 3.189886 4.598581 5.538199 4.201606 2.787245 3.246756 3.447635 0.000000 1.848647 2.236622 2.558295 5.638184 4.613190 2.508856 3.375859 3.571107 2.997800 3.491307 3.064129 2.123238 4.656762 4.432186 4.941514 4.189050 3.185472 2.921919 4.272827 5.161524 3.791524 3.119002 3.591684 3.879105 0.977876 0.000000 3.158154 3.424053 3.988023 5.025916 3.675351 2.969827 4.125397 4.035752 3.111272 3.754295 3.662169 2.209978 3.677705 3.746153 4.182555 3.657774 3.203433 2.507045 4.207103 5.133000 3.754981 1.812719 2.345662 2.482152 0.979908 1.547709 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.603,1.1118,.1829;2.0304,1.4094,-.5636;3.4018,1.652,.1575;-3.7764,.7076,-.832;-2.3689,-1.0472,-.2914;2.4388,-.7174,.0847;.7071,1.6488,-1.7301;.5389,.7078,-1.9418;-1.1694,2.1266,.3111;-1.3557,3.032,.5891;.0036,1.8868,-1.0924;-.5957,1.7352,1.0173;-1.8038,-1.8451,-.3836;-1.133,-1.6084,-1.056;-3.3238,.451,-.0192;-2.5984,1.1065,.0902;2.1444,-1.6427,-.0329;1.4609,-1.7712,.6552;.3448,-1.1207,-2.0398;.5441,-1.5862,-2.8615;1.0477,-1.3828,-1.397;-.0607,-1.768,1.7012;-.766,-1.8515,1.012;-.2708,-2.4074,2.3924;.5292,.9308,2.0717;1.336,1.0152,1.5256;.2972,-.0199,2.0205; 0.7998201 0.6546870 0.5802189 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= 1.46D-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= 567 560 561 561 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.337987188390 -688.355001774854 -0.017014586464 -688.355074474603 -0.000072699749 -688.355087430952 -0.000012956349 -688.355094456587 -0.000007025634 -688.355094512244 -0.000000055658 -688.355094526366 -0.000000014121 -688.355094526723 -0.000000000357 -688.355094527 8 6.859047764604e+02 -2.850869974851e+03 8.649828614399e+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. PT945.900S Sat Oct 1 11:30:04 2022 -19.12894 -19.12845 -19.12825 -19.12687 -19.12228 -19.11516 -19.11492 -19.11395 -19.11233 -1.02754 -1.02000 -1.01710 -1.01517 -1.00808 -1.00052 -0.99827 -0.99285 -0.98881 -0.54304 -0.54037 -0.53831 -0.53437 -0.53046 -0.52324 -0.52194 -0.52054 -0.51900 -0.44790 -0.42692 -0.42125 -0.40811 -0.40014 -0.38940 -0.38559 -0.38392 -0.36420 -0.33034 -0.32995 -0.32707 -0.32607 -0.32047 -0.31958 -0.31745 -0.31713 -0.31677 0.00381 0.03973 0.04501 0.04945 0.07136 0.08930 0.09309 0.09936 0.10462 0.11683 0.12274 0.13032 0.13761 0.14053 0.14907 0.15136 0.15491 0.16850 0.17350 0.18102 0.18855 0.19603 0.20091 0.20323 0.20934 0.21513 0.22168 0.23121 0.23942 0.24345 0.24817 0.25133 0.25664 0.26093 0.26466 0.26988 0.27207 0.27927 0.28299 0.28464 0.29235 0.29353 0.29626 0.30119 0.31736 0.32966 0.34692 0.39796 0.41992 0.43013 0.44810 0.45192 0.46028 0.48079 0.48688 0.49518 0.50543 0.51096 0.51417 0.51933 0.52620 0.53556 0.53971 0.54130 0.55472 0.56813 0.57056 0.58194 0.58783 0.59182 0.59899 0.61078 0.64391 0.65384 0.65694 0.66436 0.67893 0.68292 0.68641 0.69418 0.69735 0.71692 0.72891 0.73830 0.76009 0.77691 0.79404 0.80916 0.81082 0.82709 0.84140 0.84580 0.85243 0.85683 0.85974 0.87182 0.87696 0.88182 0.88976 0.89414 0.89794 0.90270 0.91125 0.91699 0.93045 0.93999 0.94425 0.95003 0.96124 0.96616 0.96915 0.98560 0.99418 1.00167 1.01125 1.01765 1.02442 1.02958 1.03037 1.03886 1.04864 1.05505 1.06305 1.06922 1.07207 1.09216 1.09654 1.10294 1.11064 1.11658 1.11883 1.12847 1.13592 1.15339 1.16453 1.16994 1.18243 1.20047 1.21108 1.21334 1.22494 1.22794 1.23815 1.24948 1.25961 1.26234 1.28582 1.29396 1.31773 1.32513 1.34106 1.34872 1.35462 1.37320 1.37705 1.39610 1.40180 1.42308 1.42678 1.43288 1.45092 1.46290 1.48379 1.49541 1.50772 1.51986 1.52242 1.53680 1.54144 1.55414 1.55862 1.57558 1.57910 1.59390 1.60604 1.62027 1.66316 1.66946 1.68733 1.70183 1.73967 1.75348 1.77980 1.78125 1.79376 1.81599 1.84978 1.87532 1.92164 1.97638 1.99765 2.01889 2.06227 2.07246 2.09443 2.14246 2.19882 2.20565 2.20997 2.22354 2.24014 2.25578 2.26899 2.30720 2.34426 2.35594 2.35863 2.70098 2.71281 2.73349 2.74072 2.74632 2.75524 2.76365 2.78176 2.79653 2.81999 2.85714 2.86667 2.87859 2.90052 2.94103 2.95369 2.99595 3.04633 3.07205 3.12100 3.15070 3.15599 3.16604 3.18716 3.19757 3.21518 3.23230 3.23652 3.24790 3.24930 3.28044 3.29591 3.30493 3.32167 3.33796 3.35456 3.37097 3.37716 3.39703 3.40417 3.41722 3.41950 3.42648 3.43892 3.45489 3.46156 3.47036 3.47618 3.48248 3.48806 3.49576 3.51024 3.51795 3.52173 3.53457 3.54191 3.56048 3.56212 3.57461 3.58407 3.60162 3.61509 3.64628 3.78940 3.82213 3.83073 3.84158 3.84966 3.86620 3.87860 3.94970 3.98870 4.01697 4.03051 4.03704 4.04806 4.05936 4.13675 4.15759 4.16724 4.17387 4.18365 4.19698 4.20176 4.20510 4.22159 4.22759 4.26303 4.27933 4.29554 4.31293 4.31744 4.34208 4.35756 4.37115 4.38618 4.39747 4.40175 4.42279 4.63313 4.63568 4.65145 4.65480 4.65926 4.69233 4.75068 4.75991 4.80689 4.83401 4.84966 4.86514 4.87031 4.89105 4.89586 4.90056 4.91309 4.92383 5.03721 5.04337 5.04713 5.05602 5.05982 5.12747 5.14768 5.15625 5.15999 5.18023 5.21305 5.21754 5.22132 5.23552 5.25078 5.26080 5.26982 5.27647 5.28957 5.29581 5.30956 5.31513 5.32554 5.33093 5.33326 5.34223 5.35941 5.37116 5.37329 5.38981 5.39481 5.40106 5.41256 5.41948 5.42582 5.43992 5.45072 5.45647 5.46316 5.47198 5.48656 5.52621 5.54423 5.55119 5.57268 5.57840 5.58740 5.59118 5.59641 5.60040 5.60453 5.60762 5.62086 5.64569 5.65564 5.66476 5.69575 5.71280 5.71341 5.73769 5.74662 5.75600 5.78345 5.78536 5.83052 5.84267 5.84661 5.90317 5.90903 5.92921 5.94719 5.96034 6.94264 6.94778 6.95161 6.96006 6.97875 6.99575 7.00004 7.00792 7.01868 7.02883 7.02985 7.05241 7.06695 7.07132 7.11558 7.11819 7.13320 7.18938 14.36321 14.36759 14.37382 14.38026 14.38340 14.38649 14.38722 14.39543 14.39908 14.40241 14.40700 14.40814 14.41044 14.42448 14.42567 14.43862 14.45355 14.46062 14.46291 14.46717 14.47911 14.48661 14.48967 14.49280 14.50229 14.51140 14.52305 14.66612 14.67375 14.68057 14.68380 14.69021 14.70015 14.70633 14.71322 14.72186 15.04670 15.05502 15.06216 15.06722 15.06911 15.07460 15.07924 15.08567 15.08657 50.00685 50.02555 50.03223 50.03781 50.04587 50.07101 50.07771 50.08180 50.11001 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 -0.745332 0.438870 0.324406 0.297078 0.460218 0.397827 -0.848479 0.420092 -0.779309 0.296809 0.424027 0.486816 -0.875618 0.423269 -0.810283 0.498062 -0.820781 0.403073 -0.761895 0.302090 0.471792 -0.773134 0.468876 0.313798 -0.846538 0.401128 0.433135 -0.00000 0.6936 2.4491 -1.1827 2.8067 -61.7442 -55.9306 -59.6621 -1.6645 2.5202 0.5509 -2.6319 3.1818 -0.5498 -1.6645 2.5202 0.5509 30.2213 37.9385 -22.2024 -8.6460 60.0833 -22.2003 -9.0490 -50.7869 25.1329 13.0178 -1117.4973 -782.0967 -620.6928 72.1860 104.1641 -42.0354 7.8562 -24.4902 9.7131 -347.3379 -297.3771 -217.4259 -17.3618 -20.5926 -27.5933 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3550945 RMSD=7.725e-09 Dipole=0.4397408,1.0068978,-0.1103077 Quadrupole=-2.2763182,2.2223666,0.0539517,-1.0728795,1.6279511,1.0690139 PG=C01 [X(H18O9)] 0 2.7560551403 0.5247971234 0.4168621089 0 2.2491566058 1.1593281844 -0.143638898 0 3.6369135669 0.8986034856 0.5388657186 0 -3.5890441787 1.5687720329 -0.3173575654 0 -2.5125826362 -0.4700469988 -0.5094164367 0 2.2763702664 -1.0949410623 -0.3104451035 0 0.9958330432 2.0141561466 -1.074981383 0 0.667752619 1.2522534156 -1.5950377323 0 -0.7826000096 2.0350681194 1.1050368047 0 -0.8102162215 2.7991427708 1.6942720696 0 0.3402016794 2.1216654863 -0.3560876586 0 -0.2907450946 1.3285093763 1.5947350603 0 -2.09450567 -1.2641238925 -0.9084247443 0 -1.3881057211 -0.9172844676 -1.4905925343 0 -3.1937111726 0.9680937811 0.3262602255 0 -2.3659408632 1.411978485 0.6189091419 0 1.8261461839 -1.8551631596 -0.7300157342 0 1.1259981093 -2.1059662815 -0.0943447529 0 0.1587291132 -0.3619697214 -2.3202372405 0 0.2795495293 -0.5296825698 -3.2630315887 0 0.8008093566 -0.9483876238 -1.8514304233 0 -0.378939783 -2.2249673155 0.9689704469 0 -1.0832185482 -1.9393023069 0.335070776 0 -0.7019539151 -3.0247291649 1.4009640832 0 0.6695556076 0.026884364 2.233310515 0 1.4824499593 0.1661365073 1.7079036272 0 0.2758758193 -0.7906419491 1.8633293603