Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF1 water EM64L-G16RevC.01 30-Sep-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:2.473,-1.2366,-.0307;2.5273,-.2539,.0347;3.3805,-1.556,-.0323;-2.6486,.8324,-.0243;-2.2054,-1.2147,-.1336;-.2872,-1.545,-1.4333;2.3072,1.4666,.145;1.7336,1.5686,-.6363;-1.4924,2.0594,.0597;-.9064,1.8886,-.7035;1.6765,1.4544,.8899;-.9555,1.7888,.8282;-1.511,-1.9218,-.1737;-1.9833,-2.7541,-.275;-3.2733,.0652,-.0685;-3.6802,.0326,.8026;.4595,-1.2824,-2.0087;1.2395,-1.3737,-1.4318;.3573,1.4003,-1.9043;.4018,1.7687,-2.7919;.3592,.4165,-2.0125;.367,-1.5506,1.8215;-.3484,-1.74,1.1823;1.1743,-1.56,1.2758;.2515,1.129,2.0339;.2962,1.391,2.9586;.2542,.1396,2.0267; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211459/Gau-31060.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211459/" 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 CONF1 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 4 5 5 6 6 7 7 8 9 9 10 11 12 13 13 15 17 17 19 19 22 22 22 25 25 2 3 18 24 7 9 15 13 15 13 17 8 11 19 10 12 19 25 25 14 23 16 18 21 20 21 23 24 27 26 27 0.9863 0.9621 1.8718 1.8704 1.738 1.688 0.9904 0.9919 1.6681 1.7963 0.9785 0.9746 0.9761 1.8789 0.9772 0.9757 1.8104 1.8561 1.8292 0.9623 1.7954 0.9621 0.9744 1.7018 0.962 0.9898 0.9779 0.9745 1.7064 0.9621 0.9894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 2 2 8 7 4 4 10 5 5 5 6 6 14 4 4 5 6 6 18 1 8 8 8 10 10 20 23 23 24 1 11 11 11 12 12 26 1 1 1 1 1 1 7 7 7 8 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 18 19 19 19 19 19 19 22 22 22 24 25 25 25 25 25 25 3 18 24 18 24 24 8 11 11 19 10 12 12 6 14 23 14 23 23 5 16 16 18 21 21 17 10 20 21 20 21 21 24 27 27 22 12 26 27 26 27 27 106.2025 99.1374 99.453 126.5846 126.7811 93.016 97.3143 96.7731 103.4656 164.3048 104.1747 102.3788 103.6881 110.8375 106.0984 110.528 116.2318 93.8528 119.0054 101.0821 104.6267 106.2665 103.7462 102.9575 98.1616 164.5388 92.2641 123.6749 99.2892 122.7464 109.9957 106.2447 103.7786 102.8333 97.5689 164.7383 92.1255 120.5975 99.7157 124.467 110.956 106.2087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 13 9 7 9 17 13 22 1 9 13 13 9 7 9 17 13 22 2 4 5 6 10 11 12 21 23 27 2 4 5 6 10 11 12 21 23 27 7 15 15 17 19 25 25 19 22 25 7 15 15 17 19 25 25 19 22 25 4 1 7 9 5 6 5 2 8 2 4 1 7 9 5 6 5 2 8 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.5702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.8709 175.3821 175.9287 176.0145 165.6338 175.9601 173.2007 171.046 172.9873 179.8669 179.6183 179.6273 172.0949 189.6862 181.0121 169.8682 182.3769 182.2896 177.4343 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 18 18 24 24 2 3 24 2 3 18 2 2 2 8 8 8 10 10 12 12 4 4 4 12 12 12 4 4 4 10 10 10 6 6 14 14 23 23 5 5 14 14 23 23 2 11 7 7 7 5 5 6 6 14 14 6 21 6 6 6 18 18 18 23 27 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 7 7 8 8 8 13 13 13 13 13 13 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 7 7 7 7 7 7 18 18 18 24 24 24 25 25 25 25 25 25 15 15 15 15 19 19 19 19 19 19 25 25 25 25 25 25 15 15 15 15 15 15 17 17 17 17 17 17 8 8 19 19 19 22 22 22 22 22 22 18 18 19 19 19 19 19 19 24 24 25 25 25 25 25 25 8 11 8 11 8 11 17 17 17 22 22 22 12 26 27 12 26 27 5 16 5 16 8 20 21 8 20 21 11 26 27 11 26 27 4 16 4 16 4 16 18 21 18 21 18 21 19 19 10 20 21 24 27 24 27 24 27 1 1 8 10 20 8 10 20 1 1 11 12 26 11 12 26 127.1397 -128.899 -5.9597 98.0017 -99.3932 4.5682 -51.7056 -169.8276 48.3762 52.0658 170.5981 -47.7211 -113.5091 112.7434 -2.4367 -16.024 -149.7716 95.0483 52.7383 162.2654 -54.475 55.0521 -128.5053 98.6186 -28.9191 -23.7141 -156.5902 75.872 129.9221 -100.6118 29.9233 23.6585 153.1247 -76.3403 -48.9436 -157.4617 -176.6135 74.8685 52.1078 -56.4102 126.4251 26.2335 -110.2124 149.5959 13.9492 -86.2424 53.0481 -45.7528 61.07 -166.3325 -49.615 -126.824 -27.3988 -14.1473 85.2779 107.7819 -152.7929 -55.5116 50.0507 99.8996 5.7802 -131.3907 -5.5908 -99.7101 123.119 55.4806 -49.7848 -100.2377 -6.0627 134.3814 5.0897 99.2647 -120.2912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 315 A 306 A 468 315 616.7222037168 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= 2.42D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 24 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00187 0.00293 0.00333 0.00477 0.00512 0.00602 0.00719 0.00914 0.01005 0.01094 0.01208 0.01458 0.01674 0.02128 0.02518 0.02723 0.02915 0.03062 0.03179 0.03402 0.03765 0.03901 0.04039 0.04254 0.04373 0.04654 0.04747 0.04883 0.05053 0.05232 0.05297 0.05556 0.05634 0.05725 0.05854 0.05985 0.06254 0.06391 0.06454 0.06519 0.06696 0.06712 0.06941 0.07379 0.07485 0.07531 0.07727 0.07875 0.08182 0.08616 0.09370 0.09650 0.10361 0.12053 0.12422 0.13670 0.39211 0.40614 0.41673 0.46438 0.46816 0.47406 0.48331 0.48595 0.49192 0.49725 0.49902 0.51882 0.53114 0.55007 0.55027 0.55037 0.55170 0.58350 -1.04079700e-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 1.86474 1.82283 3.47879 3.48495 3.35697 3.28145 1.86956 1.86775 3.28378 3.43458 1.85150 1.84848 1.84890 3.49851 1.85090 1.85023 3.43364 3.49716 3.43620 1.82342 3.42703 1.82374 1.84862 3.30250 1.82291 1.86876 1.85179 1.84815 3.30253 1.82296 1.86880 1.86632 1.77530 1.77778 2.22354 2.23492 1.50220 1.70504 1.70493 1.81664 2.90605 1.83995 1.82968 1.81758 1.95647 1.85691 1.95583 2.07953 1.50514 2.09584 1.76040 1.83683 1.92728 1.82306 1.84161 1.71366 2.92381 1.49681 2.21583 1.76819 2.16780 1.89744 1.86323 1.82343 1.84001 1.71369 2.91515 1.49054 2.19770 1.76369 2.18887 1.90308 1.86234 2.88950 3.06377 3.01331 3.07304 3.08440 2.91979 3.08074 2.97827 3.03214 2.98537 3.14186 3.17662 3.11981 3.04979 3.27019 3.11799 3.01116 3.22533 3.15975 3.06028 2.21108 -2.24733 -0.16718 1.65760 -1.67670 0.14808 -0.66464 -2.79754 1.10356 0.68229 2.82623 -1.08330 -2.01689 1.95727 -0.12337 -0.30540 -2.61441 1.58812 0.96771 2.96579 -0.93290 1.06519 -2.32618 1.64620 -0.58205 -0.43566 -2.74647 1.30846 2.33395 -1.65728 0.59666 0.43598 2.72794 -1.30130 -0.83927 -2.76134 3.12898 1.20692 0.77505 -1.14701 2.14646 0.37705 -1.92504 2.58874 0.20087 -1.56855 0.81291 -0.93178 1.20448 -2.80075 -0.68498 -2.15462 -0.38527 -0.20771 1.56165 1.90434 -2.60949 -1.19834 0.69416 1.71400 0.19456 -2.23025 -0.14206 -1.66151 2.19688 1.18547 -0.70543 -1.70891 -0.19550 2.26048 0.14807 1.66148 -2.16573 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 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 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00005 0.00000 -0.00033 0.00003 0.00038 -0.00015 0.00003 0.00005 -0.00036 -0.00022 0.00001 -0.00000 -0.00000 0.00005 -0.00000 0.00003 -0.00005 -0.00015 -0.00029 0.00000 -0.00008 0.00001 0.00001 0.00013 0.00000 -0.00002 -0.00001 0.00000 0.00006 0.00001 0.00001 -0.00005 -0.00007 0.00016 0.00008 0.00013 -0.00026 -0.00003 0.00011 -0.00003 -0.00024 0.00009 -0.00012 0.00000 0.00014 -0.00005 0.00007 0.00006 -0.00025 0.00003 -0.00003 -0.00011 0.00006 0.00003 0.00010 -0.00002 -0.00013 0.00003 0.00007 -0.00022 0.00005 0.00009 -0.00005 0.00003 0.00012 -0.00006 -0.00011 0.00004 0.00023 0.00004 -0.00016 0.00008 -0.00015 0.00017 0.00025 -0.00006 0.00015 -0.00013 -0.00021 -0.00009 0.00052 -0.00018 0.00025 -0.00030 -0.00028 0.00003 0.00011 0.00016 -0.00009 0.00005 0.00023 -0.00029 0.00006 -0.00011 -0.00013 -0.00022 -0.00023 0.00003 0.00002 0.00122 0.00131 0.00133 -0.00070 -0.00050 -0.00057 0.00007 0.00008 0.00016 0.00004 0.00004 0.00012 -0.00016 -0.00015 -0.00019 -0.00018 0.00003 -0.00013 -0.00020 -0.00012 -0.00029 -0.00035 0.00019 0.00049 0.00012 0.00013 0.00043 0.00006 0.00064 0.00079 0.00047 0.00062 0.00042 0.00056 -0.00004 -0.00010 0.00006 -0.00000 -0.00004 -0.00010 -0.00062 -0.00072 0.00070 0.00083 0.00060 -0.00012 -0.00017 -0.00006 -0.00011 -0.00011 -0.00017 -0.00119 -0.00108 0.00004 -0.00002 0.00011 -0.00005 -0.00011 0.00002 0.00068 0.00056 -0.00014 -0.00003 -0.00040 -0.00008 0.00003 -0.00034 0.00000 0.00001 0.00013 0.00028 0.00009 0.00005 -0.00000 0.00001 -0.00004 0.00016 0.00000 -0.00001 -0.00000 0.00039 -0.00000 0.00000 0.00024 0.00024 0.00021 -0.00000 0.00020 0.00000 0.00001 0.00019 0.00000 -0.00002 0.00000 -0.00001 0.00015 -0.00000 -0.00001 -0.00004 -0.00010 0.00010 0.00002 0.00005 -0.00004 0.00004 0.00001 -0.00002 -0.00014 0.00006 -0.00011 -0.00001 0.00007 0.00007 -0.00002 -0.00004 -0.00010 0.00000 -0.00004 0.00005 0.00007 -0.00001 0.00014 0.00006 -0.00004 0.00004 -0.00002 -0.00011 0.00001 0.00008 0.00000 -0.00002 0.00009 -0.00000 -0.00003 0.00002 0.00001 -0.00008 -0.00007 0.00005 0.00006 -0.00000 -0.00016 0.00024 -0.00012 0.00015 0.00016 0.00017 0.00010 0.00000 0.00002 -0.00022 0.00020 -0.00001 0.00009 -0.00003 -0.00000 -0.00001 0.00027 -0.00015 -0.00020 -0.00009 -0.00011 -0.00009 -0.00011 -0.00005 -0.00007 0.00011 0.00026 0.00021 0.00000 0.00009 0.00012 0.00011 0.00020 0.00017 0.00017 0.00026 0.00022 -0.00007 0.00000 -0.00002 0.00006 -0.00003 -0.00002 -0.00014 -0.00010 -0.00009 -0.00022 0.00007 0.00002 0.00016 0.00001 -0.00004 0.00009 -0.00005 -0.00014 -0.00006 -0.00015 -0.00007 -0.00016 -0.00009 -0.00018 0.00001 -0.00008 -0.00004 -0.00013 0.00014 0.00012 -0.00017 -0.00013 -0.00025 0.00003 0.00005 0.00008 0.00010 -0.00001 0.00001 -0.00027 -0.00011 0.00006 0.00003 0.00004 0.00003 0.00001 0.00001 -0.00011 -0.00020 0.00010 0.00009 0.00005 0.00009 0.00009 0.00004 -0.00004 0.00001 -0.00020 0.00031 0.00047 -0.00010 0.00003 0.00006 -0.00040 -0.00006 0.00001 -0.00002 -0.00000 0.00044 -0.00001 0.00003 0.00019 0.00009 -0.00008 0.00000 0.00012 0.00001 0.00002 0.00032 0.00001 -0.00004 -0.00001 -0.00001 0.00021 0.00001 -0.00001 -0.00009 -0.00017 0.00026 0.00010 0.00018 -0.00030 0.00001 0.00012 -0.00005 -0.00038 0.00016 -0.00023 -0.00001 0.00021 0.00002 0.00005 0.00001 -0.00035 0.00003 -0.00007 -0.00006 0.00013 0.00002 0.00023 0.00004 -0.00017 0.00008 0.00005 -0.00033 0.00006 0.00016 -0.00005 0.00001 0.00022 -0.00006 -0.00014 0.00006 0.00023 -0.00003 -0.00023 0.00013 -0.00009 0.00017 0.00009 0.00018 0.00003 0.00002 -0.00005 0.00008 0.00062 -0.00017 0.00027 -0.00052 -0.00009 0.00002 0.00020 0.00014 -0.00009 0.00004 0.00050 -0.00044 -0.00014 -0.00021 -0.00023 -0.00031 -0.00033 -0.00003 -0.00005 0.00133 0.00157 0.00154 -0.00070 -0.00041 -0.00045 0.00019 0.00028 0.00033 0.00020 0.00030 0.00035 -0.00024 -0.00015 -0.00021 -0.00012 0.00000 -0.00015 -0.00034 -0.00023 -0.00038 -0.00057 0.00026 0.00051 0.00028 0.00013 0.00039 0.00016 0.00060 0.00065 0.00042 0.00047 0.00035 0.00040 -0.00013 -0.00028 0.00006 -0.00008 -0.00009 -0.00023 -0.00047 -0.00060 0.00053 0.00071 0.00034 -0.00008 -0.00012 0.00002 -0.00001 -0.00012 -0.00016 -0.00145 -0.00119 0.00009 0.00001 0.00015 -0.00002 -0.00010 0.00003 0.00057 0.00035 -0.00004 0.00007 -0.00035 0.00001 0.00012 -0.00030 1.86469 1.82284 3.47859 3.48526 3.35744 3.28135 1.86960 1.86780 3.28338 3.43452 1.85151 1.84846 1.84890 3.49895 1.85090 1.85026 3.43383 3.49725 3.43612 1.82342 3.42715 1.82375 1.84863 3.30282 1.82292 1.86872 1.85178 1.84814 3.30274 1.82298 1.86879 1.86623 1.77513 1.77803 2.22363 2.23511 1.50190 1.70505 1.70506 1.81659 2.90567 1.84011 1.82945 1.81757 1.95668 1.85693 1.95588 2.07954 1.50479 2.09587 1.76033 1.83677 1.92741 1.82308 1.84185 1.71371 2.92364 1.49688 2.21588 1.76786 2.16786 1.89761 1.86318 1.82344 1.84023 1.71363 2.91501 1.49060 2.19794 1.76366 2.18864 1.90321 1.86225 2.88967 3.06387 3.01348 3.07307 3.08443 2.91974 3.08082 2.97890 3.03197 2.98564 3.14134 3.17654 3.11983 3.04999 3.27032 3.11789 3.01120 3.22584 3.15931 3.06015 2.21087 -2.24756 -0.16749 1.65726 -1.67673 0.14803 -0.66330 -2.79597 1.10510 0.68160 2.82582 -1.08376 -2.01671 1.95756 -0.12304 -0.30519 -2.61412 1.58847 0.96747 2.96565 -0.93311 1.06506 -2.32617 1.64605 -0.58239 -0.43589 -2.74685 1.30789 2.33420 -1.65676 0.59695 0.43611 2.72833 -1.30115 -0.83867 -2.76069 3.12940 1.20738 0.77540 -1.14661 2.14633 0.37677 -1.92497 2.58865 0.20078 -1.56878 0.81244 -0.93238 1.20501 -2.80004 -0.68463 -2.15471 -0.38539 -0.20769 1.56164 1.90422 -2.60965 -1.19980 0.69297 1.71410 0.19457 -2.23010 -0.14208 -1.66161 2.19691 1.18603 -0.70508 -1.70895 -0.19544 2.26012 0.14808 1.66160 -2.16603 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.001211 0.000273 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.045092e-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 4 5 5 6 6 7 7 8 9 9 10 11 12 13 13 15 17 17 19 19 22 22 22 25 25 2 3 18 24 7 9 15 13 15 13 17 8 11 19 10 12 19 25 25 14 23 16 18 21 20 21 23 24 27 26 27 0.9868 0.9646 1.8409 1.8442 1.7764 1.7365 0.9893 0.9884 1.7377 1.8175 0.9798 0.9782 0.9784 1.8513 0.9795 0.9791 1.817 1.8506 1.8184 0.9649 1.8135 0.9651 0.9782 1.7476 0.9646 0.9889 0.9799 0.978 1.7476 0.9647 0.9889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 2 2 8 7 4 4 10 5 5 5 6 6 14 4 4 5 6 6 18 1 8 8 8 10 10 20 23 23 24 1 11 11 11 12 12 26 1 1 1 1 1 1 7 7 7 8 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 18 19 19 19 19 19 19 22 22 22 24 25 25 25 25 25 25 3 18 24 18 24 24 8 11 11 19 10 12 12 6 14 23 14 23 23 5 16 16 18 21 21 17 10 20 21 20 21 21 24 27 27 22 12 26 27 26 27 27 106.932 101.7172 101.8591 127.3992 128.0516 86.0695 97.6917 97.6856 104.0857 166.5045 105.4213 104.833 104.1396 112.0975 106.393 112.0606 119.1482 86.2382 120.0826 100.8634 105.2426 110.4248 104.4534 105.5167 98.1857 167.5219 85.7608 126.9578 101.3099 124.2058 108.7156 106.7552 104.475 105.4249 98.1871 167.0259 85.4015 125.9192 101.0521 125.4131 109.0387 106.7042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 13 13 9 7 9 17 13 22 1 9 13 13 9 7 9 17 13 2 4 5 6 10 11 12 21 23 27 2 4 5 6 10 11 12 21 23 7 15 15 17 19 25 25 19 22 25 7 15 15 17 19 25 25 19 22 4 1 7 9 5 6 5 2 8 2 4 1 7 9 5 6 5 2 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 165.556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.5412 172.6497 176.0723 176.7234 167.2916 176.5134 170.6424 173.7289 171.0488 180.0154 182.0071 178.7517 174.74 187.368 178.6476 172.5267 184.7978 181.0406 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 18 18 24 24 2 3 24 2 3 18 2 2 2 8 8 8 10 10 12 12 4 4 4 12 12 12 4 4 4 10 10 10 6 6 14 14 23 23 5 5 14 14 23 23 2 11 7 7 7 5 5 6 6 14 14 6 21 6 6 6 18 18 18 23 27 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 7 7 8 8 8 13 13 13 13 13 13 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 7 7 7 7 7 7 18 18 18 24 24 24 25 25 25 25 25 25 15 15 15 15 19 19 19 19 19 19 25 25 25 25 25 25 15 15 15 15 15 15 17 17 17 17 17 17 8 8 19 19 19 22 22 22 22 22 22 18 18 19 19 19 19 19 19 24 24 25 25 25 25 25 8 11 8 11 8 11 17 17 17 22 22 22 12 26 27 12 26 27 5 16 5 16 8 20 21 8 20 21 11 26 27 11 26 27 4 16 4 16 4 16 18 21 18 21 18 21 19 19 10 20 21 24 27 24 27 24 27 1 1 8 10 20 8 10 20 1 1 11 12 26 11 12 126.6856 -128.7624 -9.5786 94.9733 -96.0678 8.4842 -38.0809 -160.2873 63.2295 39.0925 161.9313 -62.0688 -115.5595 112.1435 -7.0688 -17.4979 -149.7949 90.9928 55.4455 169.9275 -53.4511 61.0308 -133.2801 94.3203 -33.3491 -24.9617 -157.3613 74.9692 133.7252 -94.955 34.1864 24.9797 156.2995 -74.5592 -48.0867 -158.2129 179.2773 69.1512 44.4072 -65.719 122.9832 21.6033 -110.2964 148.3237 11.5087 -89.8712 46.5764 -53.3872 69.0117 -160.4709 -39.2464 -123.4508 -22.0741 -11.9009 89.4758 109.1107 -149.5126 -68.66 39.7723 98.2052 11.1473 -127.7837 -8.1393 -95.1972 125.8717 67.9223 -40.4183 -97.9135 -11.2015 129.5157 8.4837 95.1957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0265058147 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:2.473,-1.2366,-.0307;2.5273,-.2539,.0347;3.3805,-1.556,-.0323;-2.6486,.8324,-.0243;-2.2054,-1.2147,-.1336;-.2872,-1.545,-1.4333;2.3071,1.4666,.145;1.7336,1.5686,-.6363;-1.4924,2.0594,.0597;-.9064,1.8886,-.7035;1.6765,1.4544,.8899;-.9555,1.7887,.8282;-1.511,-1.9218,-.1737;-1.9833,-2.7541,-.2749;-3.2733,.0652,-.0685;-3.6802,.0326,.8026;.4595,-1.2824,-2.0087;1.2395,-1.3737,-1.4318;.3573,1.4003,-1.9043;.4018,1.7687,-2.7919;.3592,.4165,-2.0125;.367,-1.5506,1.8215;-.3484,-1.74,1.1823;1.1743,-1.56,1.2758;.2515,1.129,2.0339;.2962,1.391,2.9586;.2542,.1396,2.0267; 0.000000 0.986349 0.000000 0.962087 1.558228 0.000000 5.523711 5.288936 6.484951 0.000000 4.679642 4.832178 5.597299 2.097324 0.000000 3.111524 3.426871 3.926239 3.635038 2.340498 0.000000 2.713900 1.737970 3.212403 4.998983 5.256410 4.276836 0.000000 2.963540 2.098001 3.583353 4.485538 4.849257 3.796522 0.974572 0.000000 5.157154 4.637859 6.068376 1.687999 3.356387 4.083300 3.846458 3.336520 0.000000 4.651884 4.114037 5.540191 2.147592 3.412140 3.564547 3.350342 2.660168 0.977209 0.000000 2.953499 2.091280 3.580057 4.464126 4.820838 4.271974 0.976096 1.531531 3.331216 3.065691 0.000000 4.652430 4.114840 5.543398 2.123111 3.392302 4.083494 3.348963 3.069954 0.975748 1.535673 2.653865 0.000000 4.045105 4.374185 4.907273 2.983621 0.991892 1.796252 5.114802 4.787998 3.988110 3.894343 4.763417 3.883369 0.000000 4.713963 5.166451 5.501365 3.656248 1.561760 2.383361 6.033076 5.712407 4.850008 4.785198 5.697535 4.786476 0.962252 0.000000 5.892103 5.810317 6.848632 0.990427 1.668136 3.656821 5.757723 5.258547 2.676794 3.054613 5.229646 3.024414 2.657996 3.107244 0.000000 6.337813 6.261397 7.285282 1.545238 2.146468 4.359018 6.191718 5.808576 3.073528 3.661614 5.542860 3.241707 3.078696 3.436039 0.962071 0.000000 2.822953 3.083667 3.537432 4.250920 3.259172 0.978537 3.950829 3.411036 4.388134 3.691177 4.168077 4.413844 2.767510 3.337484 4.417486 5.173982 0.000000 1.871811 2.250098 2.564357 4.686676 3.684848 1.536293 3.419518 3.087713 4.633981 3.972144 3.684993 4.463913 3.073907 3.691926 4.928951 5.583383 0.974428 0.000000 3.865199 3.347329 4.624266 3.590606 4.067067 3.051565 2.829446 1.878902 2.777242 1.810375 3.090392 3.056284 4.185976 5.039058 4.281866 5.049752 2.686687 2.948950 0.000000 4.576700 4.074077 5.248048 4.223863 4.771209 3.647073 3.513824 2.541714 3.435654 2.467217 3.908843 3.866193 4.912643 5.699051 4.881104 5.709420 3.150582 3.525067 0.962036 0.000000 3.335925 3.056267 4.115842 3.629417 3.573237 2.144913 3.090605 2.260587 3.228228 2.341476 3.352040 3.417737 3.513783 4.307977 4.134939 4.938551 1.701849 2.077655 0.989758 1.561366 0.000000 2.822155 3.088876 3.538101 4.263697 3.248482 3.319929 3.959577 4.199772 4.426475 4.452572 3.407745 3.726539 2.765037 3.371535 4.408526 4.463705 3.840674 3.372936 4.752849 5.683529 4.309161 0.000000 3.112116 3.434428 3.926088 3.655670 2.335844 2.623602 4.290714 4.311530 4.123695 4.127317 3.793416 3.598100 1.795376 2.413443 3.657691 3.793086 3.323317 3.080467 4.459467 5.354275 3.918905 0.977879 0.000000 1.870363 2.253247 2.564906 4.693433 3.678089 3.078271 3.423820 3.709132 4.657345 4.487798 3.080264 3.993874 3.072932 3.714970 4.922426 5.130981 3.372835 2.714838 4.420896 5.312605 3.922239 0.974477 1.536153 0.000000 3.846235 3.329933 4.611878 3.568522 4.028318 4.411601 2.812045 3.085440 2.793641 3.067720 1.856122 1.829197 4.157810 5.040175 4.239877 4.263399 4.711760 4.387564 3.948953 4.870320 4.110046 2.690505 3.052298 2.942327 0.000000 4.536334 4.028983 5.209954 4.228554 4.754880 5.314996 3.459201 3.875704 3.471225 3.886428 2.487729 2.502713 4.904230 5.730010 4.864417 4.722799 5.643350 5.273402 4.863274 5.763824 5.066068 3.154511 3.657034 3.508762 0.962110 0.000000 3.324154 3.047971 4.109613 3.621087 3.542682 3.886244 3.084875 3.364902 3.256599 3.443820 2.245891 2.370560 3.493854 4.321713 4.103533 4.121801 4.283539 3.901580 4.129515 5.088686 4.050033 1.706360 2.146896 2.073479 0.989436 1.560796 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:-2.5196,1.1536,.0185;-2.5395,.1683,.0598;-3.4376,1.4413,.0295;2.6703,-.736,-.0534;2.1561,1.2966,-.1097;.2196,1.592,-1.3907;-2.2594,-1.5456,.1263;-1.6875,-1.6085,-.6603;1.5578,-2.004,.0062;.9615,-1.835,-.7493;-1.6249,-1.5299,.8679;1.0166,-1.7711,.784;1.4374,1.98,-.1285;1.88,2.8303,-.2117;3.2679,.0533,-.0819;3.6788,.0786,.7876;-.5211,1.3179,-1.9684;-1.3002,1.3678,-1.3853;-.3256,-1.3614,-1.931;-.3628,-1.7093,-2.8272;-.3622,-.3759,-2.0148;-.4144,1.4949,1.8667;.2901,1.7247,1.2286;-1.2249,1.4898,1.3257;-.2051,-1.1835,2.0121;-.235,-1.4695,2.9302;-.242,-.1949,2.0294; 0.8165759 0.6546409 0.6051907 -19.12581 -19.12541 -19.12536 -19.12465 -19.12163 -19.11625 -19.11482 -19.11479 -19.11384 -1.02968 -1.02171 -1.01797 -1.01632 -1.01074 -1.00337 -0.99950 -0.99498 -0.99100 -0.54156 -0.53898 -0.53867 -0.53469 -0.52920 -0.52588 -0.52348 -0.52309 -0.52124 -0.45164 -0.43786 -0.41308 -0.40971 -0.40666 -0.38979 -0.38816 -0.38018 -0.36227 -0.32840 -0.32774 -0.32577 -0.32487 -0.32269 -0.31939 -0.31830 -0.31737 -0.31478 0.00584 0.04192 0.05029 0.05134 0.07465 0.09111 0.09639 0.10016 0.10634 0.11641 0.12706 0.13626 0.13924 0.14211 0.14925 0.15126 0.15660 0.17229 0.17964 0.18530 0.19460 0.20128 0.21023 0.21099 0.21528 0.21646 0.22499 0.23806 0.24199 0.24435 0.25078 0.25605 0.25886 0.26424 0.26749 0.27646 0.28047 0.29304 0.29505 0.29848 0.30129 0.30338 0.31165 0.31541 0.32301 0.34756 0.37189 0.42758 0.44493 0.45708 0.47163 0.47789 0.48581 0.50381 0.51549 0.52778 0.53898 0.55498 0.55850 0.56746 0.57268 0.57672 0.58212 0.58838 0.60411 0.62291 0.63935 0.65165 0.66186 0.66339 0.68499 0.69354 0.93759 0.93787 0.94474 0.96460 0.97560 0.97806 0.99385 1.01416 1.01704 1.02633 1.03109 1.04351 1.05167 1.05675 1.06207 1.06659 1.07176 1.07979 1.08832 1.09331 1.10844 1.11417 1.12235 1.12459 1.12573 1.15427 1.16954 1.20249 1.23237 1.25390 1.26278 1.27077 1.29223 1.30060 1.30869 1.32388 1.35213 1.35377 1.35935 1.36333 1.37733 1.39735 1.42521 1.43401 1.44451 1.46040 1.46377 1.48049 1.49018 1.50126 1.51841 1.52525 1.53680 1.55098 1.59516 1.60689 1.60938 1.62845 1.64613 1.65288 1.68282 1.69980 1.70624 1.73562 1.74201 1.76279 1.78545 1.79686 1.79935 1.80518 1.83792 1.86616 2.02180 2.04737 2.05653 2.06177 2.06768 2.19809 2.20366 2.27795 2.28851 2.31217 2.32927 2.34296 2.35253 2.36772 2.42090 2.44503 2.45367 2.47840 2.53049 2.55762 2.57145 2.59567 2.64232 2.69023 2.69739 2.70035 2.72011 2.73205 2.73478 2.78366 2.79239 2.80844 2.84204 2.85941 2.86700 2.89177 3.07152 3.07668 3.08372 3.08980 3.09852 3.11020 3.11619 3.11895 3.12982 3.13821 3.14120 3.15642 3.16028 3.16645 3.17610 3.17850 3.20815 3.21513 3.28642 3.31147 3.31378 3.32609 3.33228 3.34493 3.34933 3.37462 3.42076 3.67208 3.68779 3.69867 3.70538 3.72782 3.74380 3.75081 3.75462 3.76753 3.91298 3.91565 3.92787 3.93098 3.93449 3.94550 3.96427 3.96826 3.97336 5.00198 5.01196 5.02048 5.02454 5.02816 5.03224 5.04133 5.05477 5.07104 5.38617 5.41044 5.42576 5.43404 5.45769 5.46337 5.48068 5.53190 5.56407 5.66635 5.66852 5.67299 5.68360 5.68717 5.68912 5.70772 5.75766 5.76371 49.88503 49.91517 49.92194 49.93057 49.93372 49.94438 49.94655 49.95558 49.98507 1-A. -0.2838 2.1974 1.7223 2.8063 -58.6494 -65.9302 -56.5453 3.2669 6.9554 0.0772 1.7256 -5.5552 3.8296 3.2669 6.9554 0.0772 -26.8852 42.1889 8.0333 12.4950 57.6494 26.4121 3.9777 -56.4009 -7.0569 -3.2522 -1083.7242 -829.7691 -582.7549 -72.8053 110.6501 73.9812 -4.9193 6.0532 3.7728 -335.6230 -298.0717 -248.0731 4.4387 -0.7568 23.9283 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:2.5343,-1.1746,-.0373;2.5904,-.1916,.0293;3.4396,-1.5074,-.0497;-2.6608,.8479,-.0069;-2.2887,-1.2714,-.1352;-.2867,-1.5976,-1.367;2.2459,1.5477,.1377;1.6665,1.6156,-.6475;-1.3944,2.0322,.088;-.8176,1.8592,-.6845;1.6227,1.511,.8911;-.8529,1.7591,.8567;-1.6014,-1.9807,-.1719;-2.0767,-2.8169,-.2481;-3.3267,.1216,-.0954;-3.8336,.1407,.7256;.4713,-1.3352,-1.9295;1.2464,-1.3885,-1.3352;.3843,1.3892,-1.9635;.3979,1.7556,-2.8558;.3767,.405,-2.0597;.3965,-1.5821,1.7337;-.3347,-1.7685,1.1085;1.1977,-1.5607,1.1733;.2918,1.116,2.1147;.2907,1.3595,3.0481;.2884,.1277,2.0787; 0.000000 0.986776 0.000000 0.964600 1.567994 0.000000 5.574960 5.353214 6.539391 0.000000 4.824999 4.999895 5.733796 2.155549 0.000000 3.147271 3.493436 3.953317 3.669642 2.373124 0.000000 2.743083 1.776432 3.285371 4.958466 5.346493 4.309415 0.000000 2.985032 2.139549 3.640652 4.441285 4.923522 3.828464 0.978171 0.000000 5.072840 4.563718 5.992919 1.736471 3.429810 4.064368 3.672753 3.175451 0.000000 4.567095 4.041077 5.464536 2.208891 3.502418 3.563298 3.187231 2.496320 0.979457 0.000000 2.984084 2.139592 3.646431 4.426576 4.908613 4.290428 0.978396 1.542697 3.165397 2.925605 0.000000 4.569339 4.043075 5.469659 2.201014 3.497080 4.066024 3.188165 2.937756 0.979099 1.544831 2.488302 0.000000 4.215646 4.562025 5.064572 3.024973 0.988369 1.817504 5.229430 4.882443 4.026617 3.952471 4.869939 3.950225 0.000000 4.899318 5.362006 5.673060 3.718889 1.564046 2.437778 6.154994 5.815344 4.908408 4.862317 5.806400 4.863989 0.964913 0.000000 6.002923 5.926723 6.959781 0.989331 1.737700 3.716708 5.756940 5.241066 2.723568 3.108336 5.234565 3.115715 2.720741 3.197004 0.000000 6.546909 6.470179 7.497752 1.553123 2.263066 4.469952 6.267866 5.857628 3.151866 3.746728 5.628234 3.394298 3.207550 3.575171 0.965080 0.000000 2.804011 3.104082 3.517681 4.274656 3.292676 0.979771 3.966596 3.432115 4.346361 3.662789 4.169211 4.369386 2.793218 3.393405 4.462214 5.268794 0.000000 1.840895 2.258414 2.544873 4.693861 3.735130 1.547696 3.433594 3.110300 4.549804 3.902774 3.674859 4.372535 3.132725 3.776973 4.973055 5.691393 0.978246 0.000000 3.860821 3.367096 4.624709 3.659772 4.191259 3.118765 2.811776 1.851332 2.790343 1.817003 3.114072 3.101798 4.302180 5.166270 4.343716 5.155646 2.725979 2.975514 0.000000 4.592832 4.113668 5.270023 4.277385 4.876782 3.732193 3.524063 2.550569 3.457560 2.490528 3.949517 3.917505 5.016042 5.816541 4.915529 5.774099 3.227482 3.594143 0.964644 0.000000 3.352655 3.101631 4.132598 3.692801 3.690368 2.220407 3.102933 2.263506 3.224495 2.330781 3.388614 3.442522 3.628791 4.436426 4.201676 5.055152 1.747607 2.120832 0.988904 1.567954 0.000000 2.805793 3.106691 3.527915 4.275666 3.286268 3.175072 3.970281 4.184241 4.356452 4.377724 3.432298 3.673404 2.789521 3.401332 4.484503 4.677390 3.672293 3.190244 4.743204 5.674805 4.282344 0.000000 3.145927 3.493953 3.956614 3.674302 2.368987 2.481861 4.312736 4.305890 4.075550 4.075413 3.825457 3.574416 1.813508 2.444199 3.738244 4.004248 3.172905 2.935319 4.463823 5.354650 3.907423 0.979923 0.000000 1.844154 2.263311 2.554260 4.699193 3.735147 2.942453 3.439955 3.691029 4.561363 4.382826 3.113741 3.914933 3.133831 3.784261 4.991073 5.330072 3.194711 2.514833 4.382150 5.279311 3.871713 0.978001 1.547849 0.000000 3.860881 3.367860 4.634152 3.645581 4.173769 4.451944 2.813113 3.125523 2.791045 3.101378 1.850617 1.818361 4.289691 5.163331 4.355078 4.460887 4.732468 4.368665 4.088404 5.012548 4.235334 2.726850 3.118538 2.978527 0.000000 4.579791 4.099719 5.265985 4.278556 4.869152 5.345147 3.511206 3.951630 3.471933 3.925620 2.539677 2.503983 5.010500 5.823428 4.949773 4.887745 5.663128 5.260980 5.012600 5.918099 5.196923 3.223649 3.733347 3.586804 0.964669 0.000000 3.349240 3.098618 4.139278 3.683236 3.674326 3.896200 3.100952 3.397808 3.228312 3.443411 2.259299 2.336150 3.616884 4.436092 4.218576 4.338475 4.270832 3.856362 4.235635 5.197263 4.148659 1.747623 2.219328 2.120723 0.988925 1.567472 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:-2.5151,1.2194,.0374;-2.5872,.2353,.0457;-3.4148,1.5671,.0446;2.6465,-.8856,-.0513;2.309,1.2434,-.054;.3139,1.6744,-1.2646;-2.2711,-1.5128,.051;-1.692,-1.5435,-.7367;1.361,-2.0527,-.0268;.7879,-1.8249,-.7878;-1.6482,-1.5309,.8053;.8231,-1.8168,.7566;1.6333,1.9647,-.0487;2.1222,2.7961,-.0753;3.3242,-.1663,-.0967;3.8299,-.2421,.7219;-.4477,1.4581,-1.8418;-1.2225,1.4888,-1.2454;-.4048,-1.2605,-2.037;-.4235,-1.5733,-2.9493;-.3812,-.2726,-2.0747;-.3728,1.4866,1.8296;.362,1.6978,1.2167;-1.1737,1.5114,1.2689;-.3123,-1.2307,2.0503;-.3163,-1.529,2.9677;-.2929,-.2422,2.0729; 0.8077715 0.6476187 0.5934115 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= 2.54D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 -1.11647747e-01 8.64507126e-01 6.77608234e-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 -0.002408738 -0.001519615 -0.000071769 0.000733574 0.001393884 0.000105043 0.002433759 -0.001270492 -0.000043168 0.000577069 0.001255841 -0.000094163 -0.000539539 -0.000128733 -0.000246661 -0.001973423 -0.001054557 0.001792163 0.002548319 0.000436046 0.000307366 -0.002161516 0.000619059 -0.002683726 -0.002275229 0.002082144 -0.000280264 0.002267288 -0.000342267 -0.002109765 -0.002258305 0.000357420 0.002117526 0.002267037 -0.000643472 0.002433764 0.001925509 0.000174361 -0.000072885 -0.001209606 -0.002615430 -0.000204741 -0.001402917 -0.000068692 -0.002099491 -0.002261401 -0.000305062 0.002773655 0.000018723 -0.000290160 -0.002626768 0.002502141 -0.000521108 0.002091112 0.000449180 0.001448333 0.002483052 0.000051653 0.001400895 -0.002404805 -0.000060944 -0.000747142 -0.000833571 0.000139333 -0.000396013 0.002875066 -0.002064811 -0.000811256 -0.002278253 0.002626809 -0.000388565 -0.002022938 0.000240112 0.001791560 -0.002006577 -0.000087947 0.001014613 0.002591614 -0.000076131 -0.000871592 0.000509181 0.002875066 0.001574004 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.331324090019 -688.331324940262 -0.000000850243 -688.331324944631 -0.000000004369 -688.331324948501 -0.000000003870 -688.331324948912 -0.000000000411 -688.331324948913 -0.000000000001 -688.331324949 6 6.859693210186e+02 -2.853738461349e+03 8.663226312858e+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) PT10085.100S Fri Sep 30 20:27:34 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 -0.785309 0.410592 0.351127 0.435253 0.454772 0.385579 -0.719291 0.365720 -0.734328 0.376622 0.371117 0.368655 -0.798515 0.342947 -0.765331 0.316689 -0.727146 0.364869 -0.785909 0.344982 0.420651 -0.723465 0.382652 0.366280 -0.774865 0.343634 0.412020 -0.00000 -19.12852 -19.12824 -19.12759 -19.12744 -19.12217 -19.11519 -19.11428 -19.11413 -19.11307 -1.02805 -1.02016 -1.01723 -1.01664 -1.00923 -1.00127 -0.99802 -0.99435 -0.99048 -0.54356 -0.54123 -0.53982 -0.53641 -0.52820 -0.52494 -0.52446 -0.52209 -0.51969 -0.45170 -0.43731 -0.40965 -0.40860 -0.40311 -0.38749 -0.38609 -0.37922 -0.36181 -0.33033 -0.32934 -0.32686 -0.32583 -0.32298 -0.31885 -0.31840 -0.31665 -0.31414 0.00499 0.04087 0.04943 0.05010 0.07247 0.09022 0.09669 0.10091 0.10648 0.11479 0.12511 0.13604 0.13847 0.14213 0.14869 0.15222 0.15650 0.17253 0.17497 0.18494 0.19462 0.20066 0.20811 0.20953 0.21200 0.21464 0.22523 0.23473 0.24328 0.24571 0.24969 0.25444 0.25846 0.26081 0.26940 0.27220 0.27678 0.28980 0.29190 0.29270 0.29491 0.29880 0.30246 0.31172 0.31633 0.32975 0.36191 0.41973 0.43172 0.44538 0.45316 0.46922 0.48943 0.50343 0.51246 0.52943 0.53618 0.55568 0.55992 0.57072 0.57209 0.57427 0.58465 0.59468 0.59597 0.62021 0.63843 0.64436 0.65335 0.65415 0.67365 0.68180 0.93498 0.93695 0.95069 0.96709 0.98233 0.98605 0.99532 1.01134 1.01538 1.03200 1.03644 1.04127 1.05361 1.05867 1.05944 1.06166 1.06462 1.07395 1.07964 1.08322 1.09610 1.10865 1.11390 1.11919 1.12879 1.14960 1.16120 1.22378 1.23742 1.26753 1.27691 1.28414 1.28719 1.29460 1.31075 1.32443 1.34335 1.34484 1.36546 1.37402 1.38680 1.39620 1.40613 1.41847 1.43793 1.44862 1.45802 1.47310 1.48388 1.50267 1.51738 1.52534 1.53045 1.54155 1.59173 1.60676 1.62015 1.63648 1.64426 1.65416 1.68656 1.69344 1.70059 1.73544 1.74771 1.76598 1.78479 1.78839 1.80103 1.81476 1.82581 1.85379 2.02428 2.04526 2.05536 2.05817 2.06314 2.15635 2.17050 2.25153 2.25277 2.31694 2.34560 2.37008 2.38289 2.38582 2.40349 2.40890 2.42580 2.44967 2.52308 2.54371 2.55443 2.58026 2.60187 2.67355 2.67620 2.70545 2.70860 2.71513 2.75098 2.76776 2.77478 2.77911 2.83146 2.85762 2.85849 2.88505 3.06832 3.07223 3.08275 3.08784 3.09542 3.10593 3.11292 3.11763 3.12696 3.13455 3.13639 3.15167 3.16395 3.16701 3.16870 3.17646 3.20631 3.21472 3.29261 3.31037 3.31427 3.31994 3.32428 3.34047 3.34320 3.37128 3.41391 3.68842 3.69352 3.70430 3.71050 3.72937 3.73703 3.74490 3.74745 3.75767 3.90632 3.91310 3.92056 3.92148 3.92469 3.93963 3.95607 3.95946 3.96496 4.99908 5.00619 5.00984 5.01875 5.02163 5.02715 5.04319 5.04581 5.07283 5.37703 5.39211 5.41136 5.42427 5.45213 5.45545 5.46511 5.52186 5.55053 5.64992 5.65712 5.66410 5.67118 5.67176 5.67654 5.69336 5.77741 5.79288 49.87718 49.90768 49.92340 49.92451 49.92632 49.93070 49.93913 49.95243 49.98027 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 -0.776111 0.397544 0.360247 0.422975 0.433017 0.390344 -0.726495 0.370344 -0.746873 0.377830 0.371685 0.376732 -0.781619 0.347070 -0.754265 0.318895 -0.742318 0.371360 -0.778600 0.353842 0.409205 -0.738954 0.389195 0.370650 -0.772654 0.353478 0.403477 -0.00000 4.65506688e-02 8.79451620e-01 7.02993386e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1183 2.2353 1.7868 2.8642 -55.7951 -66.5856 -55.4044 2.0387 7.3565 -0.5270 3.4666 -7.3239 3.8573 2.0387 7.3565 -0.5270 -10.9906 42.7670 2.6818 13.2630 59.3046 29.1866 0.9492 -57.5083 -1.1339 -4.3191 -1041.8559 -859.8942 -542.7837 -85.0037 117.3718 72.1523 -2.5297 9.0665 0.3204 -319.9952 -306.0999 -254.2720 -5.8284 0.8657 22.2905 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3313249 4.973E-9 1.324E-5 2.5272316,-5.4006086,2.873377,1.9664417,-5.3680958,-0.1870478 C01 [X(H18O9)] -0.0323276 -0.9201513 0.6496756 0.000006701 0.000005172 0.000008746 0.000010426 -0.000002696 -0.000009422 0.000017169 0.000013138 0.000006731 0.000011335 -0.000000670 -0.000001444 -0.000014433 0.000025713 -0.000001491 0.000008485 -0.000021627 0.000006438 -0.000016490 0.000006331 0.000006915 0.000035133 0.000018057 0.000008187 -0.000015588 0.000007957 -0.000018102 -0.000001679 0.000004006 0.000000836 -0.000005350 0.000001104 -0.000001721 -0.000014102 -0.000011245 0.000003793 -0.000007222 -0.000010086 -0.000009016 0.000017563 -0.000013122 -0.000007552 0.000008498 -0.000029305 -0.000003360 -0.000011790 -0.000010301 -0.000010478 0.000010669 0.000023169 -0.000019666 -0.000004643 -0.000017978 0.000030723 -0.000032280 -0.000010912 -0.000012165 0.000004219 0.000001568 -0.000006039 0.000024246 0.000020177 0.000001463 -0.000000329 -0.000005858 0.000001754 0.000003871 -0.000010606 -0.000010539 -0.000011445 0.000004535 0.000016265 -0.000013260 -0.000007118 0.000020571 -0.000018184 0.000009272 0.000002041 0.000008482 0.000011325 -0.000003467 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:2.5343,-1.1746,-.0373;2.5904,-.1916,.0293;3.4396,-1.5074,-.0497;-2.6608,.8479,-.0069;-2.2887,-1.2714,-.1352;-.2867,-1.5976,-1.367;2.2459,1.5477,.1377;1.6665,1.6156,-.6475;-1.3944,2.0322,.088;-.8176,1.8592,-.6845;1.6227,1.511,.8911;-.8529,1.7591,.8567;-1.6014,-1.9807,-.1719;-2.0767,-2.8169,-.2481;-3.3267,.1216,-.0954;-3.8336,.1407,.7256;.4713,-1.3352,-1.9295;1.2464,-1.3885,-1.3352;.3843,1.3892,-1.9635;.3979,1.7556,-2.8558;.3767,.405,-2.0597;.3965,-1.5821,1.7337;-.3347,-1.7685,1.1085;1.1977,-1.5607,1.1733;.2918,1.116,2.1147;.2907,1.3595,3.0481;.2884,.1277,2.0787; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF1 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:2.5343,-1.1746,-.0373;2.5904,-.1916,.0293;3.4396,-1.5074,-.0497;-2.6608,.8479,-.0069;-2.2887,-1.2714,-.1352;-.2867,-1.5976,-1.367;2.2459,1.5477,.1377;1.6665,1.6156,-.6475;-1.3944,2.0322,.088;-.8176,1.8592,-.6845;1.6227,1.511,.8911;-.8529,1.7591,.8567;-1.6014,-1.9807,-.1719;-2.0767,-2.8169,-.2481;-3.3267,.1216,-.0954;-3.8336,.1407,.7256;.4713,-1.3352,-1.9295;1.2464,-1.3885,-1.3352;.3843,1.3892,-1.9635;.3979,1.7556,-2.8558;.3767,.405,-2.0597;.3965,-1.5821,1.7337;-.3347,-1.7685,1.1085;1.1977,-1.5607,1.1733;.2918,1.116,2.1147;.2907,1.3595,3.0481;.2884,.1277,2.0787; Optimization 9Agua-solo CONF1 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/CONF1/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 4 5 5 6 6 7 7 8 9 9 10 11 12 13 13 15 17 17 19 19 22 22 22 25 25 2 3 18 24 7 9 15 13 15 13 17 8 11 19 10 12 19 25 25 14 23 16 18 21 20 21 23 24 27 26 27 0.9868 0.9646 1.8409 1.8442 1.7764 1.7365 0.9893 0.9884 1.7377 1.8175 0.9798 0.9782 0.9784 1.8513 0.9795 0.9791 1.817 1.8506 1.8184 0.9649 1.8135 0.9651 0.9782 1.7476 0.9646 0.9889 0.9799 0.978 1.7476 0.9647 0.9889 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 2 2 8 7 4 4 10 5 5 5 6 6 14 4 4 5 6 6 18 1 8 8 8 10 10 20 23 23 24 1 11 11 11 12 12 26 1 1 1 1 1 1 7 7 7 8 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 18 19 19 19 19 19 19 22 22 22 24 25 25 25 25 25 25 3 18 24 18 24 24 8 11 11 19 10 12 12 6 14 23 14 23 23 5 16 16 18 21 21 17 10 20 21 20 21 21 24 27 27 22 12 26 27 26 27 27 106.932 101.7172 101.8591 127.3992 128.0516 86.0695 97.6917 97.6856 104.0857 166.5045 105.4213 104.833 104.1396 112.0975 106.393 112.0606 119.1482 86.2382 120.0826 100.8634 105.2426 110.4248 104.4534 105.5167 98.1857 167.5219 85.7608 126.9578 101.3099 124.2058 108.7156 106.7552 104.475 105.4249 98.1871 167.0259 85.4015 125.9192 101.0521 125.4131 109.0387 106.7042 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 13 13 9 7 9 17 13 22 1 9 13 13 9 7 9 17 13 22 2 4 5 6 10 11 12 21 23 27 2 4 5 6 10 11 12 21 23 27 7 15 15 17 19 25 25 19 22 25 7 15 15 17 19 25 25 19 22 25 4 1 7 9 5 6 5 2 8 2 4 1 7 9 5 6 5 2 8 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 165.556 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.5412 172.6497 176.0723 176.7234 167.2916 176.5134 170.6424 173.7289 171.0488 180.0154 182.0071 178.7517 174.74 187.368 178.6476 172.5267 184.7978 181.0406 175.3413 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 18 18 24 24 2 3 24 2 3 18 2 2 2 8 8 8 10 10 12 12 4 4 4 12 12 12 4 4 4 10 10 10 6 6 14 14 23 23 5 5 14 14 23 23 2 11 7 7 7 5 5 6 6 14 14 6 21 6 6 6 18 18 18 23 27 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 7 7 8 8 8 13 13 13 13 13 13 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 7 7 7 7 7 7 18 18 18 24 24 24 25 25 25 25 25 25 15 15 15 15 19 19 19 19 19 19 25 25 25 25 25 25 15 15 15 15 15 15 17 17 17 17 17 17 8 8 19 19 19 22 22 22 22 22 22 18 18 19 19 19 19 19 19 24 24 25 25 25 25 25 25 8 11 8 11 8 11 17 17 17 22 22 22 12 26 27 12 26 27 5 16 5 16 8 20 21 8 20 21 11 26 27 11 26 27 4 16 4 16 4 16 18 21 18 21 18 21 19 19 10 20 21 24 27 24 27 24 27 1 1 8 10 20 8 10 20 1 1 11 12 26 11 12 26 126.6856 -128.7624 -9.5786 94.9733 -96.0678 8.4842 -38.0809 -160.2873 63.2295 39.0925 161.9313 -62.0688 -115.5595 112.1435 -7.0688 -17.4979 -149.7949 90.9928 55.4455 169.9275 -53.4511 61.0308 -133.2801 94.3203 -33.3491 -24.9617 -157.3613 74.9692 133.7252 -94.955 34.1864 24.9797 156.2995 -74.5592 -48.0867 -158.2129 179.2773 69.1512 44.4072 -65.719 122.9832 21.6033 -110.2964 148.3237 11.5087 -89.8712 46.5764 -53.3872 69.0117 -160.4709 -39.2464 -123.4508 -22.0741 -11.9009 89.4758 109.1107 -149.5126 -68.66 39.7723 98.2052 11.1473 -127.7837 -8.1393 -95.1972 125.8717 67.9223 -40.4183 -97.9135 -11.2015 129.5157 8.4837 95.1957 -124.0872 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00022 0.00023 0.00064 0.00086 0.00103 0.00107 0.00128 0.00174 0.00193 0.00228 0.00314 0.00329 0.00379 0.00450 0.00470 0.00563 0.00569 0.00635 0.00688 0.00729 0.00794 0.00806 0.00863 0.00913 0.00946 0.00980 0.01055 0.01078 0.01085 0.01139 0.01152 0.01161 0.01182 0.01283 0.01332 0.01352 0.01391 0.01473 0.01528 0.01546 0.01622 0.01663 0.01687 0.01721 0.01798 0.02019 0.02082 0.03508 0.03769 0.03957 0.04308 0.04612 0.05003 0.05334 0.05418 0.05686 0.33295 0.34396 0.35898 0.40902 0.42474 0.42796 0.43376 0.43474 0.44468 0.44621 0.45338 0.47264 0.47661 0.52645 0.52775 0.52804 0.52808 0.52860 Angle between quadratic step and forces= 73.27 degrees. 1 2 3 0.00145164 0.00000307 0.00000000 0.00001220 0.00000177 0.00000177 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 1.86474 1.82283 3.47879 3.48495 3.35697 3.28145 1.86956 1.86775 3.28378 3.43458 1.85150 1.84848 1.84890 3.49851 1.85090 1.85023 3.43364 3.49716 3.43620 1.82342 3.42703 1.82374 1.84862 3.30250 1.82291 1.86876 1.85179 1.84815 3.30253 1.82296 1.86880 1.86632 1.77530 1.77778 2.22354 2.23492 1.50220 1.70504 1.70493 1.81664 2.90605 1.83995 1.82968 1.81758 1.95647 1.85691 1.95583 2.07953 1.50514 2.09584 1.76040 1.83683 1.92728 1.82306 1.84161 1.71366 2.92381 1.49681 2.21583 1.76819 2.16780 1.89744 1.86323 1.82343 1.84001 1.71369 2.91515 1.49054 2.19770 1.76369 2.18887 1.90308 1.86234 2.88950 3.06377 3.01331 3.07304 3.08440 2.91979 3.08074 2.97827 3.03214 2.98537 3.14186 3.17662 3.11981 3.04979 3.27019 3.11799 3.01116 3.22533 3.15975 3.06028 2.21108 -2.24733 -0.16718 1.65760 -1.67670 0.14808 -0.66464 -2.79754 1.10356 0.68229 2.82623 -1.08330 -2.01689 1.95727 -0.12337 -0.30540 -2.61441 1.58812 0.96771 2.96579 -0.93290 1.06519 -2.32618 1.64620 -0.58205 -0.43566 -2.74647 1.30846 2.33395 -1.65728 0.59666 0.43598 2.72794 -1.30130 -0.83927 -2.76134 3.12898 1.20692 0.77505 -1.14701 2.14646 0.37705 -1.92504 2.58874 0.20087 -1.56855 0.81291 -0.93178 1.20448 -2.80075 -0.68498 -2.15462 -0.38527 -0.20771 1.56165 1.90434 -2.60949 -1.19834 0.69416 1.71400 0.19456 -2.23025 -0.14206 -1.66151 2.19688 1.18547 -0.70543 -1.70891 -0.19550 2.26048 0.14807 1.66148 -2.16573 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 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 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00002 -0.00004 0.00178 0.00087 -0.00005 0.00004 0.00013 -0.00137 -0.00003 0.00001 -0.00015 -0.00000 0.00315 -0.00001 0.00003 0.00065 0.00043 0.00009 -0.00001 0.00013 0.00001 0.00003 0.00011 0.00002 -0.00004 0.00002 -0.00013 0.00092 0.00000 -0.00008 -0.00009 -0.00115 0.00104 -0.00073 0.00248 -0.00188 0.00123 -0.00021 0.00003 -0.00243 0.00119 -0.00186 -0.00007 0.00119 0.00023 -0.00069 0.00016 -0.00125 0.00022 0.00072 0.00011 0.00110 -0.00002 0.00089 0.00150 0.00057 0.00137 0.00066 -0.00215 0.00066 -0.00076 -0.00024 0.00015 0.00013 -0.00032 -0.00051 0.00028 0.00037 0.00019 -0.00139 0.00080 0.00009 -0.00007 0.00012 -0.00005 -0.00035 -0.00018 0.00119 0.00022 0.00160 0.00041 0.00022 -0.00085 -0.00010 -0.00033 -0.00046 0.00057 -0.00071 0.00017 -0.00006 -0.00149 -0.00037 -0.00439 -0.00426 -0.00272 -0.00259 -0.00079 -0.00066 0.00945 0.01130 0.01018 -0.00100 0.00187 0.00058 -0.00057 0.00075 0.00029 0.00073 0.00205 0.00159 -0.00152 -0.00001 -0.00123 0.00028 0.00133 -0.00113 -0.00052 -0.00051 -0.00297 -0.00236 0.00059 0.00061 0.00035 -0.00025 -0.00023 -0.00049 0.00330 0.00250 0.00211 0.00131 0.00208 0.00128 -0.00090 -0.00261 0.00092 -0.00079 0.00035 -0.00135 0.00633 0.00621 -0.00613 -0.00360 -0.00564 -0.00146 -0.00161 -0.00056 -0.00070 -0.00085 -0.00099 -0.01095 -0.00952 0.00264 0.00158 0.00217 0.00191 0.00084 0.00143 0.00025 0.00017 0.00076 0.00118 0.00002 0.00086 0.00128 0.00012 -0.00008 0.00002 -0.00004 0.00178 0.00087 -0.00005 0.00004 0.00013 -0.00137 -0.00003 0.00001 -0.00015 0.00000 0.00315 -0.00001 0.00003 0.00065 0.00043 0.00009 -0.00001 0.00013 0.00001 0.00003 0.00011 0.00002 -0.00004 0.00002 -0.00013 0.00092 0.00000 -0.00008 -0.00009 -0.00115 0.00104 -0.00073 0.00248 -0.00188 0.00123 -0.00021 0.00004 -0.00243 0.00119 -0.00186 -0.00007 0.00119 0.00023 -0.00069 0.00016 -0.00125 0.00022 0.00072 0.00011 0.00110 -0.00002 0.00089 0.00150 0.00056 0.00137 0.00066 -0.00216 0.00066 -0.00076 -0.00023 0.00015 0.00013 -0.00032 -0.00051 0.00028 0.00037 0.00019 -0.00139 0.00080 0.00009 -0.00007 0.00012 -0.00005 -0.00035 -0.00018 0.00119 0.00022 0.00160 0.00041 0.00022 -0.00085 -0.00010 -0.00033 -0.00046 0.00057 -0.00071 0.00017 -0.00006 -0.00149 -0.00037 -0.00439 -0.00425 -0.00273 -0.00259 -0.00080 -0.00066 0.00945 0.01129 0.01018 -0.00100 0.00187 0.00059 -0.00057 0.00075 0.00030 0.00072 0.00204 0.00159 -0.00152 -0.00001 -0.00123 0.00028 0.00134 -0.00113 -0.00052 -0.00051 -0.00297 -0.00236 0.00059 0.00061 0.00035 -0.00025 -0.00023 -0.00049 0.00330 0.00250 0.00211 0.00131 0.00208 0.00128 -0.00090 -0.00261 0.00092 -0.00079 0.00035 -0.00136 0.00633 0.00621 -0.00613 -0.00360 -0.00564 -0.00147 -0.00161 -0.00056 -0.00070 -0.00085 -0.00099 -0.01095 -0.00952 0.00265 0.00158 0.00217 0.00191 0.00084 0.00143 0.00025 0.00017 0.00076 0.00118 0.00002 0.00086 0.00128 0.00011 1.86466 1.82285 3.47875 3.48672 3.35784 3.28140 1.86960 1.86788 3.28241 3.43456 1.85151 1.84833 1.84890 3.50166 1.85089 1.85026 3.43429 3.49759 3.43629 1.82341 3.42716 1.82374 1.84864 3.30261 1.82293 1.86872 1.85181 1.84803 3.30345 1.82296 1.86872 1.86623 1.77415 1.77882 2.22281 2.23740 1.50032 1.70627 1.70472 1.81667 2.90362 1.84114 1.82782 1.81751 1.95766 1.85713 1.95513 2.07969 1.50390 2.09606 1.76112 1.83693 1.92838 1.82304 1.84251 1.71517 2.92437 1.49818 2.21649 1.76603 2.16846 1.89669 1.86299 1.82359 1.84014 1.71337 2.91464 1.49082 2.19808 1.76388 2.18748 1.90389 1.86243 2.88943 3.06389 3.01326 3.07269 3.08422 2.92098 3.08096 2.97987 3.03255 2.98559 3.14102 3.17652 3.11947 3.04933 3.27076 3.11727 3.01133 3.22527 3.15826 3.05991 2.20669 -2.25158 -0.16991 1.65501 -1.67750 0.14742 -0.65518 -2.78625 1.11374 0.68130 2.82810 -1.08272 -2.01746 1.95803 -0.12308 -0.30467 -2.61237 1.58971 0.96619 2.96578 -0.93413 1.06546 -2.32484 1.64507 -0.58257 -0.43617 -2.74945 1.30610 2.33453 -1.65667 0.59701 0.43573 2.72771 -1.30179 -0.83597 -2.75883 3.13109 1.20823 0.77713 -1.14574 2.14556 0.37444 -1.92412 2.58795 0.20122 -1.56990 0.81924 -0.92558 1.19835 -2.80435 -0.69062 -2.15609 -0.38688 -0.20827 1.56094 1.90349 -2.61048 -1.20929 0.68463 1.71665 0.19613 -2.22808 -0.14015 -1.66067 2.19831 1.18572 -0.70526 -1.70815 -0.19432 2.26049 0.14893 1.66276 -2.16562 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.006548 0.001451 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.228103e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 613.1315561278 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) -0.0262020892 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.986776 0.000000 0.964600 1.567994 0.000000 5.574960 5.353214 6.539391 0.000000 4.824999 4.999895 5.733796 2.155549 0.000000 3.147271 3.493436 3.953317 3.669642 2.373124 0.000000 2.743083 1.776432 3.285371 4.958466 5.346493 4.309415 0.000000 2.985032 2.139549 3.640652 4.441285 4.923522 3.828464 0.978171 0.000000 5.072840 4.563718 5.992919 1.736471 3.429810 4.064368 3.672753 3.175451 0.000000 4.567095 4.041077 5.464536 2.208891 3.502418 3.563298 3.187231 2.496320 0.979457 0.000000 2.984084 2.139592 3.646431 4.426576 4.908613 4.290428 0.978396 1.542697 3.165397 2.925605 0.000000 4.569339 4.043075 5.469659 2.201014 3.497080 4.066024 3.188165 2.937756 0.979099 1.544831 2.488302 0.000000 4.215646 4.562025 5.064572 3.024973 0.988369 1.817504 5.229430 4.882443 4.026617 3.952471 4.869939 3.950225 0.000000 4.899318 5.362006 5.673060 3.718889 1.564046 2.437778 6.154994 5.815344 4.908408 4.862317 5.806400 4.863989 0.964913 0.000000 6.002923 5.926723 6.959781 0.989331 1.737700 3.716708 5.756940 5.241066 2.723568 3.108336 5.234565 3.115715 2.720741 3.197004 0.000000 6.546909 6.470179 7.497752 1.553123 2.263066 4.469952 6.267866 5.857628 3.151866 3.746728 5.628234 3.394298 3.207550 3.575171 0.965080 0.000000 2.804011 3.104082 3.517681 4.274656 3.292676 0.979771 3.966596 3.432115 4.346361 3.662789 4.169211 4.369386 2.793218 3.393405 4.462214 5.268794 0.000000 1.840895 2.258414 2.544873 4.693861 3.735130 1.547696 3.433594 3.110300 4.549804 3.902774 3.674859 4.372535 3.132725 3.776973 4.973055 5.691393 0.978246 0.000000 3.860821 3.367096 4.624709 3.659772 4.191259 3.118765 2.811776 1.851332 2.790343 1.817003 3.114072 3.101798 4.302180 5.166270 4.343716 5.155646 2.725979 2.975514 0.000000 4.592832 4.113668 5.270023 4.277385 4.876782 3.732193 3.524063 2.550569 3.457560 2.490528 3.949517 3.917505 5.016042 5.816541 4.915529 5.774099 3.227482 3.594143 0.964644 0.000000 3.352655 3.101631 4.132598 3.692801 3.690368 2.220407 3.102933 2.263506 3.224495 2.330781 3.388614 3.442522 3.628791 4.436426 4.201676 5.055152 1.747607 2.120832 0.988904 1.567954 0.000000 2.805793 3.106691 3.527915 4.275666 3.286268 3.175072 3.970281 4.184241 4.356452 4.377724 3.432298 3.673404 2.789521 3.401332 4.484503 4.677390 3.672293 3.190244 4.743204 5.674805 4.282344 0.000000 3.145927 3.493953 3.956614 3.674302 2.368987 2.481861 4.312736 4.305890 4.075550 4.075413 3.825457 3.574416 1.813508 2.444199 3.738244 4.004248 3.172905 2.935319 4.463823 5.354650 3.907423 0.979923 0.000000 1.844154 2.263311 2.554260 4.699193 3.735147 2.942453 3.439955 3.691029 4.561363 4.382826 3.113741 3.914933 3.133831 3.784261 4.991073 5.330072 3.194711 2.514833 4.382150 5.279311 3.871713 0.978001 1.547849 0.000000 3.860881 3.367860 4.634152 3.645581 4.173769 4.451944 2.813113 3.125523 2.791045 3.101378 1.850617 1.818361 4.289691 5.163331 4.355078 4.460887 4.732468 4.368665 4.088404 5.012548 4.235334 2.726850 3.118538 2.978527 0.000000 4.579791 4.099719 5.265985 4.278556 4.869152 5.345147 3.511206 3.951630 3.471933 3.925620 2.539677 2.503983 5.010500 5.823428 4.949773 4.887745 5.663128 5.260980 5.012600 5.918099 5.196923 3.223649 3.733347 3.586804 0.964669 0.000000 3.349240 3.098618 4.139278 3.683236 3.674326 3.896200 3.100952 3.397808 3.228312 3.443411 2.259299 2.336150 3.616884 4.436092 4.218576 4.338475 4.270832 3.856362 4.235635 5.197263 4.148659 1.747623 2.219328 2.120723 0.988925 1.567472 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:-2.5151,1.2194,.0374;-2.5872,.2353,.0457;-3.4148,1.5671,.0446;2.6465,-.8856,-.0513;2.309,1.2434,-.054;.3139,1.6744,-1.2646;-2.2711,-1.5128,.051;-1.692,-1.5435,-.7367;1.361,-2.0527,-.0268;.7879,-1.8249,-.7878;-1.6482,-1.5309,.8053;.8231,-1.8168,.7566;1.6333,1.9647,-.0487;2.1222,2.7961,-.0753;3.3242,-.1663,-.0967;3.8299,-.2421,.7219;-.4477,1.4581,-1.8418;-1.2225,1.4888,-1.2454;-.4048,-1.2605,-2.037;-.4235,-1.5733,-2.9493;-.3812,-.2726,-2.0747;-.3728,1.4866,1.8296;.362,1.6978,1.2167;-1.1737,1.5114,1.2689;-.3123,-1.2307,2.0503;-.3163,-1.529,2.9677;-.2929,-.2422,2.0729; 0.8077715 0.6476187 0.5934115 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= 2.54D-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 -688.331324948921 -688.331324949 1 6.859693206478e+02 -2.853738457720e+03 8.663226280273e+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 1.61D+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= 1.22D+00 1.61D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.20D-02 1.24D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 2.97D-05 7.70D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 4.57D-08 2.62D-05. 49 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 5.06D-11 7.70D-07. 5 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 4.27D-14 2.21D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 459 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.791 0.042 101.192 0.507 0.129 97.217 93.378 0.205 92.835 0.783 0.021 91.162 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4363.900S Fri Sep 30 20:36:41 2022 -19.12852 -19.12824 -19.12759 -19.12744 -19.12217 -19.11519 -19.11428 -19.11413 -19.11307 -1.02805 -1.02016 -1.01723 -1.01664 -1.00923 -1.00127 -0.99802 -0.99435 -0.99048 -0.54356 -0.54123 -0.53982 -0.53641 -0.52820 -0.52494 -0.52446 -0.52209 -0.51969 -0.45170 -0.43731 -0.40965 -0.40860 -0.40311 -0.38749 -0.38609 -0.37922 -0.36181 -0.33033 -0.32934 -0.32686 -0.32583 -0.32298 -0.31885 -0.31840 -0.31665 -0.31414 0.00499 0.04087 0.04943 0.05010 0.07247 0.09022 0.09669 0.10091 0.10648 0.11479 0.12511 0.13604 0.13847 0.14213 0.14869 0.15222 0.15650 0.17253 0.17497 0.18494 0.19462 0.20066 0.20811 0.20953 0.21200 0.21464 0.22523 0.23473 0.24328 0.24571 0.24969 0.25444 0.25846 0.26081 0.26940 0.27220 0.27678 0.28980 0.29190 0.29270 0.29491 0.29880 0.30246 0.31172 0.31633 0.32975 0.36191 0.41973 0.43172 0.44538 0.45316 0.46922 0.48943 0.50343 0.51246 0.52943 0.53618 0.55568 0.55992 0.57072 0.57209 0.57427 0.58465 0.59468 0.59597 0.62021 0.63843 0.64436 0.65335 0.65415 0.67365 0.68180 0.93498 0.93695 0.95069 0.96709 0.98233 0.98605 0.99532 1.01134 1.01538 1.03200 1.03644 1.04127 1.05361 1.05867 1.05944 1.06166 1.06462 1.07395 1.07964 1.08322 1.09610 1.10865 1.11390 1.11919 1.12879 1.14960 1.16120 1.22378 1.23742 1.26753 1.27691 1.28414 1.28719 1.29460 1.31075 1.32443 1.34335 1.34484 1.36546 1.37402 1.38680 1.39620 1.40613 1.41847 1.43793 1.44862 1.45802 1.47310 1.48388 1.50267 1.51738 1.52534 1.53045 1.54155 1.59173 1.60676 1.62015 1.63648 1.64426 1.65416 1.68656 1.69344 1.70059 1.73544 1.74771 1.76598 1.78479 1.78839 1.80103 1.81476 1.82581 1.85379 2.02428 2.04526 2.05536 2.05817 2.06314 2.15635 2.17050 2.25153 2.25277 2.31694 2.34560 2.37008 2.38289 2.38582 2.40349 2.40890 2.42580 2.44967 2.52308 2.54371 2.55443 2.58026 2.60187 2.67355 2.67620 2.70545 2.70860 2.71513 2.75098 2.76776 2.77478 2.77911 2.83146 2.85762 2.85849 2.88505 3.06832 3.07223 3.08275 3.08784 3.09542 3.10593 3.11292 3.11763 3.12696 3.13455 3.13639 3.15167 3.16395 3.16701 3.16870 3.17646 3.20631 3.21472 3.29261 3.31037 3.31427 3.31994 3.32428 3.34047 3.34320 3.37128 3.41391 3.68842 3.69352 3.70430 3.71050 3.72937 3.73703 3.74490 3.74745 3.75767 3.90632 3.91310 3.92056 3.92148 3.92469 3.93963 3.95607 3.95946 3.96496 4.99908 5.00619 5.00984 5.01875 5.02163 5.02715 5.04319 5.04581 5.07283 5.37703 5.39211 5.41136 5.42427 5.45213 5.45545 5.46511 5.52186 5.55053 5.64992 5.65712 5.66410 5.67118 5.67176 5.67654 5.69336 5.77741 5.79288 49.87718 49.90768 49.92340 49.92451 49.92632 49.93070 49.93913 49.95243 49.98027 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 -0.776111 0.397544 0.360247 0.422975 0.433017 0.390344 -0.726495 0.370344 -0.746873 0.377830 0.371685 0.376732 -0.781619 0.347070 -0.754265 0.318895 -0.742318 0.371360 -0.778600 0.353842 0.409205 -0.738954 0.389195 0.370650 -0.772654 0.353478 0.403477 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 -0.018320 0.015534 0.007688 -0.001532 -0.012395 0.019386 -0.015553 0.020891 -0.015699 -0.00000 4.65507349e-02 8.79451662e-01 7.02993313e-01 1.00791444e+02 4.22776256e-02 1.01192138e+02 5.07184939e-01 1.29257818e-01 9.72172497e+01 -18.5424 -14.9960 -0.0011 -0.0007 0.0004 13.0914 38.2803 50.6136 54.3710 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 38.0390 50.3943 54.3082 66.0217 68.6947 70.9309 79.3120 109.7188 167.7296 169.6752 174.5861 176.7178 187.5887 200.8401 203.2353 207.8958 225.7492 226.8281 234.5663 238.0345 249.8073 256.2123 258.2476 272.9836 275.8653 296.5418 393.8447 399.3522 427.2461 451.3766 498.9979 501.9184 508.8527 541.9205 544.1986 590.1386 641.8678 665.4870 680.4415 697.0533 702.0785 711.1540 751.9261 772.3098 814.6361 821.4870 876.0978 892.8124 1598.8286 1600.1902 1601.1416 1605.6214 1628.5335 1633.8899 1636.9722 1646.7396 1658.5499 3267.2938 3294.4738 3297.9367 3337.1336 3344.4805 3486.7770 3499.3990 3516.9219 3521.3154 3532.2137 3534.3427 3563.8762 3565.0009 3827.7566 3833.8032 3834.1793 3834.7396 3836.8761 5.4961 6.8384 6.8130 6.8743 6.8484 7.0618 6.1851 7.6900 2.5112 2.8938 2.3343 3.1202 4.0639 5.7252 4.9478 4.8600 2.0520 2.7432 4.5045 1.5140 2.2971 1.8995 2.0454 3.5822 5.2441 1.1378 1.0960 1.0672 1.0549 1.1307 1.0630 1.0304 1.0439 1.0335 1.0440 1.0416 1.0540 1.0451 1.0289 1.0516 1.0458 1.0651 1.0711 1.0388 1.0355 1.0462 1.0342 1.0273 1.0765 1.0737 1.0744 1.0750 1.0705 1.0714 1.0721 1.0702 1.0656 1.0666 1.0665 1.0661 1.0657 1.0655 1.0572 1.0489 1.0527 1.0844 1.0774 1.0500 1.0784 1.0842 1.0663 1.0671 1.0669 1.0671 1.0675 0.0047 0.0102 0.0118 0.0177 0.0190 0.0209 0.0229 0.0545 0.0416 0.0491 0.0419 0.0574 0.0843 0.1361 0.1204 0.1238 0.0616 0.0832 0.1460 0.0505 0.0845 0.0735 0.0804 0.1573 0.2351 0.0590 0.1002 0.1003 0.1135 0.1357 0.1559 0.1529 0.1593 0.1788 0.1822 0.2137 0.2558 0.2727 0.2807 0.3010 0.3037 0.3174 0.3568 0.3651 0.4049 0.4160 0.4677 0.4825 1.6214 1.6199 1.6228 1.6328 1.6727 1.6851 1.6927 1.7098 1.7271 6.7084 6.8197 6.8320 6.9927 7.0218 7.5730 7.5677 7.6717 7.9221 7.9198 7.7276 8.0698 8.1185 9.2050 9.2412 9.2406 9.2458 9.2588 3.7245 5.7227 0.6283 1.7800 2.3336 1.6315 6.5664 2.5109 4.2220 11.6000 9.7837 6.9857 1.2267 35.0975 7.3578 14.2047 125.3374 173.7861 69.5086 32.3930 157.4035 319.9949 197.8978 105.6488 2.2725 157.4153 18.8010 20.3034 100.1059 259.8473 147.4469 56.9536 24.0109 149.5252 117.2996 134.5877 97.9604 179.1488 101.6841 188.0531 126.5024 1100.0384 370.2886 35.4078 74.8774 247.5372 274.8716 14.8401 27.5891 47.3179 257.5459 158.7461 159.1075 192.3381 210.0811 11.8820 19.1966 428.2126 56.6143 2543.3862 1751.5853 2098.5895 994.3045 686.8041 109.8943 321.0218 241.3671 476.1929 1538.9953 1680.6788 111.5510 119.7016 140.5488 129.6830 132.6784 -0.01 -0.01 0.08 0.00 -0.01 0.07 -0.01 -0.02 0.10 -0.01 -0.01 0.18 0.00 -0.00 0.05 -0.06 -0.01 -0.08 0.02 -0.01 0.03 -0.04 -0.01 -0.01 -0.02 -0.02 -0.15 -0.02 0.02 -0.14 0.07 -0.00 -0.01 -0.01 -0.04 -0.14 0.01 0.00 -0.15 0.02 -0.00 -0.15 0.00 -0.01 0.43 -0.29 -0.02 0.61 -0.10 0.00 -0.03 -0.06 -0.00 0.03 -0.10 0.01 -0.08 -0.14 0.03 -0.08 -0.11 0.01 -0.06 0.10 0.02 -0.06 0.06 0.03 -0.11 0.06 0.01 -0.01 0.12 0.01 -0.07 0.15 0.02 -0.07 0.12 0.01 -0.07 0.00 -0.04 -0.06 0.04 -0.04 -0.02 -0.01 -0.07 -0.16 -0.07 -0.06 -0.12 -0.04 -0.03 0.17 0.09 -0.12 0.15 0.10 -0.03 0.06 -0.01 -0.08 -0.01 -0.07 -0.06 -0.17 -0.07 -0.10 -0.18 0.19 0.06 -0.02 -0.02 0.04 -0.18 -0.02 -0.01 0.24 0.00 -0.03 0.12 -0.07 -0.05 -0.03 -0.06 -0.17 -0.04 0.13 -0.13 0.09 0.08 -0.10 0.02 -0.10 -0.11 -0.15 -0.13 -0.01 -0.19 -0.01 -0.10 -0.05 -0.17 0.23 0.12 -0.12 0.19 0.16 -0.12 0.13 0.05 0.19 0.21 -0.08 0.20 0.11 -0.11 0.06 0.20 0.02 -0.03 -0.10 0.00 0.07 -0.11 -0.01 -0.07 -0.20 0.04 -0.15 -0.18 0.03 -0.10 -0.11 -0.06 -0.09 0.16 -0.05 0.25 -0.08 -0.02 0.29 0.02 0.00 -0.15 -0.18 0.08 -0.08 -0.04 0.07 0.21 -0.03 0.01 -0.11 -0.10 0.08 -0.04 -0.05 -0.07 0.03 -0.09 -0.02 -0.17 -0.17 -0.03 -0.13 -0.12 -0.05 -0.10 0.21 -0.05 -0.09 0.10 -0.02 0.19 0.21 -0.05 0.18 0.19 -0.05 0.08 0.21 -0.06 -0.02 0.07 -0.03 -0.03 0.03 -0.05 -0.03 0.01 -0.02 0.07 0.09 0.15 0.04 0.15 0.18 0.04 0.09 0.08 -0.13 -0.07 0.24 -0.10 -0.08 0.08 -0.13 -0.09 0.15 0.12 -0.04 0.02 0.11 -0.09 -0.05 -0.08 -0.09 0.15 -0.03 -0.08 -0.19 -0.01 -0.05 -0.17 0.02 0.08 0.06 0.09 0.03 -0.00 -0.05 -0.00 -0.17 -0.04 0.14 -0.00 0.10 -0.11 -0.05 0.08 -0.10 -0.16 0.16 -0.08 -0.03 0.17 -0.06 -0.03 -0.13 -0.08 0.21 -0.10 -0.08 0.26 0.12 -0.03 -0.08 0.18 0.09 -0.12 0.01 -0.02 0.05 0.05 0.20 -0.01 0.04 0.09 -0.06 0.02 0.15 0.03 -0.17 0.17 -0.13 -0.18 0.11 -0.14 -0.10 0.16 -0.07 -0.17 0.02 -0.14 -0.12 0.01 -0.05 -0.19 -0.03 -0.10 0.25 -0.06 -0.02 0.06 -0.23 0.05 -0.07 -0.02 0.03 -0.00 0.03 0.12 -0.02 0.06 0.11 0.10 0.11 -0.05 0.06 0.15 -0.01 0.02 0.04 0.10 0.15 0.09 -0.01 -0.01 -0.30 0.05 -0.07 -0.26 0.11 0.30 -0.11 0.01 0.23 -0.11 0.05 -0.07 0.14 -0.02 -0.09 0.12 -0.06 -0.07 0.12 0.09 -0.11 0.06 0.11 -0.10 0.12 0.03 -0.19 -0.02 -0.09 -0.14 -0.11 -0.07 -0.16 -0.01 -0.12 0.11 0.01 0.02 0.13 0.05 0.03 -0.02 0.02 -0.02 -0.07 0.24 0.08 -0.03 0.23 0.03 -0.09 0.20 0.06 0.06 -0.08 0.01 -0.17 -0.08 -0.01 -0.13 -0.07 -0.05 0.04 0.28 -0.07 0.04 0.18 -0.06 0.17 -0.23 0.02 0.21 -0.20 -0.00 0.04 0.19 -0.07 0.16 -0.17 -0.01 -0.19 -0.10 -0.02 -0.21 -0.09 -0.05 -0.05 0.02 0.01 -0.03 0.09 0.00 -0.13 -0.09 -0.05 -0.13 -0.00 -0.05 0.20 -0.08 0.04 0.10 -0.09 0.04 0.08 -0.08 0.02 -0.06 -0.00 0.11 -0.10 -0.02 0.07 -0.09 0.07 0.16 0.11 -0.02 -0.12 0.00 -0.09 -0.14 0.05 -0.02 -0.03 0.17 0.03 0.06 0.17 0.03 0.02 0.16 0.02 0.05 0.02 0.07 0.02 -0.07 -0.10 -0.01 -0.02 -0.13 -0.18 0.12 0.04 -0.05 0.11 -0.01 -0.05 -0.11 0.26 0.01 -0.10 0.19 -0.01 0.11 0.00 -0.03 -0.13 0.21 0.01 -0.16 -0.18 -0.02 -0.23 -0.13 -0.03 0.09 0.01 0.01 0.03 0.02 0.04 -0.04 -0.06 -0.18 -0.01 -0.06 -0.14 -0.02 -0.05 -0.19 0.04 -0.12 -0.17 -0.05 -0.06 -0.25 0.02 -0.01 0.22 0.00 -0.10 0.16 0.01 -0.02 0.22 -0.07 -0.01 0.15 -0.05 -0.12 0.11 -0.06 -0.02 0.24 0.26 -0.12 0.01 0.12 -0.11 0.01 0.30 -0.01 0.02 0.07 -0.05 0.01 -0.11 -0.08 0.00 0.02 0.10 -0.19 -0.17 -0.20 -0.00 -0.15 -0.09 0.01 0.11 -0.12 0.00 0.12 -0.06 0.01 -0.16 -0.10 -0.01 0.11 -0.05 -0.02 -0.12 -0.09 -0.00 -0.12 -0.09 0.01 0.01 0.01 0.01 0.01 0.06 0.01 -0.00 0.17 -0.20 0.04 0.06 -0.13 -0.04 0.09 0.20 -0.07 -0.04 0.25 -0.02 0.08 0.05 0.01 0.18 0.19 0.01 0.09 0.16 0.04 0.06 0.15 -0.06 0.09 -0.22 -0.05 -0.04 -0.26 -0.02 0.09 -0.06 0.00 0.01 -0.05 -0.03 0.02 0.01 0.01 0.04 -0.26 -0.09 -0.00 -0.05 -0.03 -0.05 -0.03 0.00 -0.03 0.06 -0.07 -0.02 0.15 -0.13 -0.10 0.12 -0.04 0.08 -0.13 -0.08 0.17 -0.09 -0.00 0.03 0.10 0.00 0.01 -0.09 -0.02 -0.05 -0.04 -0.02 -0.05 -0.10 -0.07 -0.01 -0.00 -0.13 -0.03 0.04 0.01 -0.05 0.05 -0.00 -0.06 0.05 0.16 0.04 0.04 0.79 0.06 0.01 0.11 0.04 0.08 0.04 0.01 0.03 0.03 -0.01 0.01 0.03 0.04 0.04 -0.02 -0.01 -0.03 -0.13 -0.04 -0.04 -0.00 -0.01 0.01 0.00 0.02 0.05 -0.05 0.03 0.01 0.02 0.07 0.27 -0.14 -0.01 0.04 -0.04 -0.08 0.03 0.04 -0.02 0.01 -0.10 -0.03 -0.10 -0.06 0.01 -0.08 -0.06 0.13 0.10 -0.03 0.08 0.07 -0.13 -0.09 -0.09 -0.09 0.20 0.08 -0.03 -0.07 0.03 -0.03 -0.07 0.07 -0.11 -0.02 0.00 -0.06 -0.03 -0.03 0.05 -0.01 -0.01 0.04 0.02 -0.04 0.03 0.00 0.04 0.14 -0.03 0.05 0.04 0.00 0.02 0.01 -0.07 -0.06 0.01 -0.04 -0.06 -0.00 -0.07 -0.06 0.17 0.04 -0.06 0.75 0.06 -0.05 0.11 0.05 -0.10 0.01 -0.00 0.16 0.00 -0.00 0.14 0.02 0.01 0.81 0.01 -0.00 -0.03 0.00 0.01 -0.00 0.10 0.01 -0.05 0.00 0.00 0.07 -0.03 -0.01 0.05 0.00 -0.01 -0.06 -0.02 0.02 -0.04 0.04 0.01 0.05 0.02 -0.04 -0.04 0.01 0.01 -0.01 0.01 0.01 -0.06 0.01 -0.00 0.00 -0.01 -0.02 0.01 0.12 0.02 -0.09 0.10 0.09 -0.13 0.04 -0.02 -0.02 0.20 -0.05 -0.01 0.07 -0.02 -0.05 -0.14 -0.02 -0.08 -0.11 0.00 -0.04 -0.12 -0.09 -0.14 -0.05 0.01 -0.00 -0.23 0.05 0.01 -0.08 0.01 -0.04 -0.00 0.00 0.01 -0.01 0.00 0.04 -0.00 0.01 0.01 0.01 -0.01 0.01 0.01 0.03 0.16 -0.15 0.10 -0.14 -0.01 -0.00 0.10 -0.08 -0.08 0.07 -0.00 -0.00 0.03 0.01 -0.02 0.02 0.05 0.06 0.06 -0.01 0.02 0.02 0.02 0.03 0.19 0.03 0.03 0.72 0.01 -0.01 -0.00 0.09 -0.08 -0.06 -0.15 0.07 -0.11 -0.12 -0.01 -0.06 0.04 -0.10 -0.08 0.24 -0.13 -0.08 -0.02 -0.11 -0.12 0.12 -0.06 -0.08 0.13 -0.07 -0.09 0.11 0.01 -0.06 -0.03 0.08 -0.07 -0.14 0.10 -0.06 0.02 0.09 -0.10 -0.02 0.04 -0.00 -0.08 0.04 -0.01 -0.00 0.09 -0.03 0.07 -0.06 -0.00 0.06 0.18 -0.02 -0.08 0.09 -0.13 -0.15 -0.04 -0.03 -0.15 -0.08 -0.01 -0.04 -0.03 0.00 -0.03 0.01 0.00 -0.16 -0.11 -0.03 -0.02 -0.00 0.01 0.10 0.20 -0.03 0.15 0.17 -0.09 0.13 -0.12 0.00 0.11 -0.17 0.01 -0.09 0.05 -0.09 -0.06 0.00 -0.05 0.06 -0.06 -0.06 0.43 -0.09 -0.06 0.02 -0.07 -0.08 -0.12 0.07 0.13 -0.11 0.11 0.15 -0.09 0.01 0.09 0.09 -0.09 0.09 0.46 -0.12 0.08 0.03 -0.10 0.12 0.17 -0.15 0.01 0.22 -0.17 -0.01 0.16 -0.17 0.01 -0.11 -0.07 -0.05 0.02 0.09 0.04 -0.14 -0.00 -0.10 0.14 0.21 -0.07 0.18 0.15 -0.04 -0.06 0.13 -0.09 -0.11 0.16 -0.06 0.09 0.09 -0.03 -0.03 0.08 -0.05 0.07 0.12 0.03 0.13 0.09 0.16 -0.00 -0.15 0.00 -0.04 -0.27 0.01 -0.17 -0.11 -0.01 -0.12 -0.14 0.07 0.01 0.01 0.25 -0.10 -0.17 0.32 -0.04 0.02 0.08 -0.12 -0.03 -0.03 -0.09 0.02 0.02 -0.09 -0.10 -0.09 -0.01 -0.00 -0.10 -0.08 -0.06 -0.11 -0.04 -0.00 -0.04 -0.07 0.05 0.04 -0.08 0.06 -0.02 -0.07 0.05 0.11 0.01 0.03 -0.12 -0.01 -0.03 0.11 -0.02 -0.03 -0.09 -0.04 -0.07 -0.19 0.09 0.05 -0.11 0.02 -0.03 -0.24 -0.08 0.07 -0.14 -0.16 -0.11 -0.10 0.12 -0.14 -0.15 -0.02 -0.04 0.11 -0.03 -0.02 0.47 -0.01 0.05 -0.00 -0.06 -0.04 0.02 -0.00 -0.08 -0.09 -0.01 -0.01 -0.11 0.02 0.01 0.16 -0.00 -0.16 0.22 0.02 0.01 0.02 0.11 0.13 -0.07 0.11 0.03 -0.12 0.09 0.09 -0.04 -0.01 -0.02 0.25 -0.01 0.21 0.32 0.02 -0.02 0.05 0.29 -0.04 -0.01 0.09 -0.04 -0.01 0.38 0.17 -0.01 0.13 0.04 -0.00 -0.03 -0.01 0.01 -0.08 -0.03 0.10 -0.14 0.06 -0.01 -0.15 -0.03 -0.01 0.01 -0.12 -0.01 0.02 -0.06 -0.00 -0.15 -0.03 -0.01 0.03 -0.09 -0.00 -0.07 -0.05 0.02 -0.12 -0.02 0.05 0.07 0.08 -0.00 0.06 0.13 0.00 -0.11 -0.04 0.16 -0.08 -0.10 0.22 0.01 0.05 -0.11 0.20 0.24 -0.18 -0.03 0.07 0.07 -0.10 -0.03 -0.16 -0.06 -0.02 -0.11 -0.06 -0.09 -0.22 0.03 0.05 0.14 0.16 0.26 0.21 -0.02 0.06 -0.07 -0.02 -0.11 -0.00 0.05 -0.12 -0.04 -0.05 -0.18 0.04 -0.02 0.01 0.01 0.01 -0.06 -0.01 0.02 0.02 0.03 -0.03 0.11 -0.07 -0.14 -0.03 -0.14 0.03 0.00 0.03 -0.06 0.06 0.11 0.06 0.07 -0.14 0.10 -0.08 0.10 0.02 -0.04 -0.00 0.03 -0.05 -0.08 -0.04 0.03 -0.00 -0.03 0.06 -0.01 0.02 0.08 0.00 0.01 0.02 -0.00 -0.11 -0.05 -0.00 0.70 -0.10 -0.00 -0.02 -0.06 -0.04 0.02 0.05 0.01 0.02 0.02 0.00 0.03 -0.02 0.00 0.09 -0.03 0.03 -0.48 -0.04 0.03 0.05 -0.04 0.05 -0.02 -0.14 0.00 0.05 -0.16 0.04 -0.04 -0.21 -0.02 -0.06 0.00 -0.01 0.02 -0.09 0.01 0.02 0.03 0.01 -0.07 0.15 0.06 0.02 0.08 0.13 0.05 0.03 -0.03 0.11 -0.07 -0.10 -0.16 -0.02 0.13 -0.03 0.05 -0.10 0.04 -0.06 0.01 0.07 -0.08 0.01 -0.08 0.03 0.00 -0.06 0.03 -0.01 0.02 0.08 -0.01 0.02 -0.03 0.00 0.10 -0.06 -0.05 -0.50 -0.07 -0.04 0.05 -0.07 -0.08 0.02 0.11 -0.01 0.02 0.04 -0.03 0.02 0.01 -0.02 -0.08 -0.08 0.03 0.61 -0.11 0.02 -0.00 -0.09 0.06 -0.11 -0.17 0.05 0.01 -0.19 0.02 -0.16 -0.29 -0.27 0.18 0.05 -0.00 -0.04 0.15 -0.00 0.11 0.00 -0.07 -0.06 0.14 0.01 -0.04 0.10 0.02 -0.15 -0.12 -0.00 -0.10 -0.01 -0.01 -0.08 0.07 0.02 -0.12 0.00 -0.02 -0.12 0.06 -0.03 -0.21 0.12 0.27 0.18 0.03 -0.01 0.14 0.05 0.02 0.13 -0.09 -0.07 0.12 -0.11 -0.08 0.01 0.12 0.01 0.17 0.11 0.01 0.09 0.12 0.01 0.09 -0.09 0.05 0.03 -0.07 -0.02 0.03 -0.04 0.14 -0.01 0.11 -0.02 0.34 0.11 -0.02 0.05 0.12 -0.03 -0.02 -0.02 -0.13 -0.00 -0.02 -0.03 -0.01 -0.02 0.80 0.03 0.01 0.01 -0.00 0.02 0.01 -0.10 -0.08 0.09 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.02 -0.02 0.00 -0.00 -0.00 -0.01 -0.01 0.02 0.00 -0.03 0.00 -0.01 -0.01 0.01 0.06 -0.04 0.01 -0.45 0.03 0.00 0.00 0.02 0.01 0.00 -0.04 -0.04 0.01 -0.12 0.05 -0.10 0.01 0.03 0.00 -0.00 0.06 -0.01 -0.03 0.03 0.04 0.07 0.01 0.03 0.11 0.07 0.09 0.13 -0.08 -0.06 -0.01 0.01 -0.01 0.06 -0.04 -0.02 0.05 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.28 -0.00 -0.01 0.06 -0.00 -0.00 0.03 -0.00 0.02 -0.07 0.01 -0.00 0.04 -0.04 0.02 0.01 0.01 0.01 0.08 0.03 0.03 0.07 0.05 -0.03 0.00 -0.01 -0.02 0.07 -0.00 -0.00 -0.04 0.02 0.01 0.77 -0.01 -0.00 0.00 0.10 -0.02 -0.07 0.00 -0.13 -0.01 0.00 -0.02 -0.02 -0.03 0.12 -0.04 0.09 0.23 -0.08 -0.01 0.13 0.07 -0.00 0.15 -0.02 0.00 -0.01 -0.08 0.00 0.04 -0.03 0.02 -0.13 -0.04 -0.04 -0.25 -0.08 0.01 -0.15 0.07 0.01 0.05 0.02 0.09 0.05 0.01 -0.02 -0.02 -0.12 0.06 0.04 0.01 0.01 -0.00 0.01 -0.01 -0.02 0.03 0.11 -0.01 0.00 0.11 -0.06 0.01 -0.06 -0.06 0.00 -0.04 0.01 0.01 0.07 -0.09 0.03 -0.05 0.00 -0.00 -0.01 -0.02 0.04 -0.04 -0.01 -0.19 0.04 0.06 0.00 0.05 0.07 -0.01 -0.01 0.03 0.01 -0.01 0.03 0.00 -0.08 -0.03 0.04 0.56 -0.10 0.05 -0.03 -0.04 -0.00 -0.00 0.05 -0.05 -0.00 0.05 -0.05 -0.01 0.07 -0.04 -0.10 -0.07 -0.05 0.69 -0.09 -0.05 -0.03 -0.07 -0.04 0.01 0.01 -0.09 0.02 0.01 -0.06 0.01 0.00 0.44 0.01 0.01 -0.05 -0.01 -0.00 -0.08 0.01 0.16 0.08 0.03 -0.00 -0.03 0.02 -0.06 -0.02 -0.01 -0.01 -0.04 -0.01 -0.05 -0.06 0.02 0.02 -0.02 -0.02 0.05 -0.06 -0.02 -0.00 -0.13 0.00 0.01 0.73 0.02 0.00 -0.01 -0.13 0.07 0.09 0.02 0.08 0.10 0.00 0.10 0.08 -0.01 -0.11 0.03 0.07 -0.06 0.01 0.02 -0.11 0.08 -0.01 -0.03 0.07 -0.01 -0.13 0.03 -0.01 -0.07 0.05 -0.03 0.06 0.01 0.20 -0.01 -0.01 -0.02 0.06 0.07 -0.03 -0.01 -0.01 0.01 -0.02 -0.01 -0.04 -0.05 0.04 -0.07 -0.10 0.01 0.04 -0.07 0.01 -0.02 -0.04 -0.10 0.01 0.02 -0.01 0.01 -0.01 -0.00 0.22 -0.00 -0.01 0.21 0.01 -0.01 -0.01 -0.01 0.01 0.21 0.03 -0.03 0.12 -0.00 -0.02 0.21 -0.05 0.04 -0.12 -0.04 0.01 -0.01 -0.08 -0.06 -0.03 -0.10 -0.07 -0.02 -0.02 -0.06 -0.11 0.11 -0.05 0.46 0.17 -0.08 -0.06 0.12 0.02 -0.03 -0.11 0.09 -0.03 -0.07 0.11 -0.03 -0.04 0.08 -0.11 0.13 0.06 0.53 0.20 0.08 -0.06 0.14 -0.01 -0.01 -0.00 -0.00 -0.05 0.00 -0.00 0.01 0.04 0.02 0.07 0.22 0.00 0.27 -0.19 -0.05 -0.04 -0.08 -0.14 -0.01 -0.01 0.00 -0.01 0.04 0.00 -0.18 -0.09 0.00 -0.15 -0.01 -0.01 0.00 0.04 -0.01 -0.16 -0.02 -0.00 0.30 -0.14 -0.01 0.36 -0.18 0.13 -0.01 0.28 -0.01 -0.07 0.42 0.04 -0.09 -0.06 -0.08 -0.04 -0.04 -0.02 0.06 0.03 0.04 -0.12 -0.05 0.07 -0.02 0.03 -0.04 -0.09 -0.05 0.09 -0.05 -0.13 0.12 -0.06 -0.05 0.04 0.05 0.03 -0.04 -0.13 -0.08 -0.08 -0.03 0.04 0.07 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.02 0.03 -0.01 0.12 0.06 0.04 0.17 0.02 -0.03 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.02 0.01 0.02 -0.03 -0.00 0.01 -0.00 -0.04 -0.02 -0.03 0.00 -0.01 -0.04 -0.06 0.03 -0.02 -0.03 0.04 0.05 0.71 -0.47 -0.46 -0.00 0.01 0.01 0.01 0.01 0.02 0.01 -0.01 0.01 -0.01 -0.03 0.01 -0.01 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.01 -0.01 0.02 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 -0.00 0.00 -0.02 0.00 0.00 0.05 0.00 -0.00 0.09 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.06 0.04 0.00 0.00 0.01 0.14 0.11 0.10 -0.00 0.00 0.00 -0.10 0.14 0.12 -0.14 -0.10 0.11 0.11 -0.14 0.12 0.00 -0.00 -0.02 0.01 -0.00 0.07 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.01 0.03 0.01 -0.10 0.04 0.00 0.03 -0.03 0.00 -0.43 0.13 -0.01 0.01 -0.40 -0.00 0.01 0.03 -0.01 0.06 0.04 -0.01 0.10 0.05 0.00 -0.03 -0.03 -0.01 0.45 0.13 -0.00 -0.02 -0.42 -0.01 -0.03 0.00 -0.38 0.01 0.01 0.15 0.39 -0.01 0.01 -0.02 0.00 0.01 0.02 -0.01 0.03 -0.04 -0.00 0.01 -0.01 -0.00 0.03 0.17 0.01 0.01 -0.01 -0.00 0.03 0.05 0.00 0.01 0.17 0.00 0.03 0.05 -0.01 -0.01 0.00 0.00 -0.03 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.02 0.05 -0.18 0.09 -0.01 0.03 -0.01 0.04 -0.37 0.13 0.03 0.01 -0.34 0.00 0.00 -0.02 0.03 -0.04 0.01 0.05 -0.17 -0.09 -0.01 0.03 0.01 0.04 -0.35 -0.12 0.04 0.02 0.33 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.17 -0.17 0.51 -0.17 -0.13 -0.09 -0.01 0.07 -0.01 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.02 0.17 0.13 -0.12 -0.01 0.00 0.01 -0.16 -0.05 -0.11 -0.01 0.02 0.01 0.20 -0.11 0.01 -0.01 -0.04 0.00 0.28 0.60 -0.13 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.05 0.02 0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.02 0.02 0.01 0.02 0.00 -0.02 -0.02 -0.05 -0.00 -0.47 -0.00 -0.00 0.19 0.49 -0.01 -0.01 0.02 -0.04 -0.05 -0.05 0.02 0.05 0.09 -0.12 0.03 0.01 -0.00 0.02 0.06 -0.01 -0.01 0.01 0.00 -0.05 -0.07 0.01 0.03 0.08 0.00 -0.01 -0.06 0.02 -0.01 -0.01 -0.00 0.07 -0.05 -0.01 0.01 0.01 0.00 -0.01 -0.05 0.00 -0.00 0.01 -0.02 0.08 -0.07 0.09 -0.01 -0.03 0.01 0.02 0.31 -0.11 0.06 -0.02 0.29 0.00 0.01 0.02 0.03 0.09 0.09 0.05 -0.09 -0.06 -0.01 -0.03 -0.01 0.03 0.30 0.10 0.06 -0.02 -0.28 -0.00 0.01 -0.01 0.07 0.00 0.03 -0.03 -0.07 0.03 0.11 -0.08 -0.19 -0.39 -0.32 0.13 0.08 0.14 -0.15 -0.00 -0.00 0.01 -0.16 0.01 -0.11 -0.01 -0.00 -0.00 -0.15 0.03 0.12 0.15 -0.01 -0.12 0.18 0.05 0.11 -0.03 0.03 -0.00 0.51 -0.29 -0.04 0.02 0.03 0.00 0.00 -0.15 -0.00 -0.00 -0.01 0.01 0.09 0.01 0.13 0.01 0.00 -0.00 -0.06 -0.06 0.02 0.01 0.00 -0.05 0.01 -0.01 -0.01 -0.07 0.16 -0.04 -0.04 -0.01 0.07 -0.01 0.00 0.00 0.04 -0.07 -0.02 0.03 0.00 0.05 -0.00 0.00 0.00 0.03 -0.00 -0.22 -0.01 -0.03 0.04 0.01 -0.00 -0.05 -0.07 -0.06 0.05 0.13 0.02 -0.20 -0.00 -0.00 -0.02 0.47 -0.14 0.33 -0.00 -0.00 0.00 0.03 -0.02 -0.02 -0.46 0.13 0.35 -0.03 0.03 -0.02 -0.01 0.00 0.01 0.09 -0.05 -0.03 0.00 0.01 -0.00 -0.02 -0.04 0.01 -0.01 -0.01 0.00 0.13 0.13 0.17 -0.01 -0.00 -0.01 0.09 0.05 -0.03 -0.08 0.00 0.05 0.01 0.00 -0.00 -0.09 0.03 -0.11 -0.07 -0.10 0.10 0.02 0.01 -0.01 -0.10 -0.09 -0.04 0.08 0.00 0.08 -0.00 -0.00 -0.02 0.01 -0.00 0.00 -0.01 -0.01 0.10 -0.04 0.02 0.09 0.15 0.13 0.00 0.30 -0.07 -0.41 0.00 0.00 0.01 -0.19 -0.02 -0.12 0.00 -0.00 -0.00 0.02 0.06 0.00 0.18 -0.01 -0.14 -0.02 -0.07 0.00 0.01 -0.01 0.02 -0.21 0.12 -0.06 -0.01 -0.01 -0.01 -0.01 0.10 0.01 -0.02 -0.00 0.00 0.30 0.09 0.42 0.01 0.00 0.00 -0.03 -0.03 0.02 -0.11 0.00 -0.03 0.01 0.00 0.00 -0.18 -0.06 -0.25 -0.17 -0.01 0.27 -0.01 -0.00 0.00 0.04 0.04 0.02 0.03 -0.00 -0.03 0.01 -0.01 0.00 -0.09 0.00 -0.09 0.05 0.08 -0.00 0.02 -0.02 0.06 0.02 0.00 0.00 -0.19 -0.02 0.27 0.00 -0.00 -0.00 -0.00 -0.04 -0.00 -0.00 0.00 -0.01 -0.19 0.11 0.16 0.01 0.15 -0.00 0.18 -0.15 0.16 0.02 0.00 0.00 -0.01 0.02 0.00 -0.00 -0.01 0.00 0.03 0.08 -0.01 0.01 0.00 -0.00 -0.19 -0.02 -0.27 0.00 -0.01 -0.00 -0.06 0.07 -0.03 0.02 -0.01 0.06 0.02 0.01 -0.00 -0.31 0.01 -0.39 -0.27 -0.19 0.40 -0.01 0.01 -0.00 0.05 -0.02 -0.01 0.17 -0.00 0.02 -0.01 0.00 0.01 0.03 -0.00 -0.13 -0.02 -0.03 -0.05 0.04 -0.05 0.10 0.07 0.06 -0.06 0.08 -0.05 -0.09 -0.00 0.00 -0.00 0.01 -0.16 0.01 -0.00 -0.00 -0.03 -0.35 0.26 0.31 -0.01 0.10 0.01 0.38 -0.20 0.29 -0.00 -0.00 -0.00 -0.10 0.06 0.03 -0.01 -0.01 0.00 0.07 0.14 -0.03 -0.00 -0.00 -0.00 0.06 0.16 0.06 0.02 -0.01 -0.01 -0.10 0.08 -0.04 -0.14 -0.00 0.08 -0.02 0.00 0.00 0.19 -0.03 0.24 0.18 -0.04 -0.28 -0.01 0.01 -0.01 0.10 -0.08 -0.04 0.01 0.01 0.08 0.00 -0.00 -0.02 -0.01 0.00 0.36 0.01 0.01 0.06 0.06 -0.06 0.04 0.02 0.02 -0.10 -0.01 0.20 -0.07 0.00 0.00 -0.01 0.15 0.31 0.08 -0.00 -0.00 -0.02 -0.19 -0.03 0.12 -0.14 -0.31 0.09 0.22 0.09 0.11 0.00 -0.00 0.01 -0.04 0.02 -0.07 -0.01 -0.00 0.01 0.07 0.07 -0.03 -0.00 0.01 -0.01 0.04 -0.27 0.07 -0.01 -0.02 -0.01 0.03 0.13 -0.06 0.25 -0.02 0.11 0.01 -0.01 -0.01 -0.01 -0.22 -0.09 -0.06 0.29 0.10 0.01 0.02 -0.01 -0.03 -0.12 -0.05 -0.26 0.02 0.10 0.00 -0.02 0.00 -0.14 -0.01 -0.06 0.07 0.16 0.00 0.20 -0.20 -0.11 -0.03 -0.01 0.03 0.02 -0.28 0.09 0.01 0.01 0.00 -0.01 -0.17 -0.00 -0.01 -0.03 0.00 0.09 0.17 -0.02 0.01 -0.07 -0.01 0.19 0.54 -0.03 0.00 0.02 -0.00 0.02 0.01 0.01 -0.01 0.00 0.01 0.01 0.04 -0.00 0.01 0.00 -0.00 -0.04 0.23 -0.08 0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.31 0.01 -0.00 0.01 0.00 0.00 0.00 -0.17 -0.07 -0.04 0.22 0.08 0.01 -0.02 0.00 -0.04 0.05 0.02 -0.31 -0.01 -0.05 -0.00 0.01 0.01 0.05 0.00 -0.32 -0.03 -0.06 0.05 0.10 -0.10 -0.02 0.05 0.03 -0.24 -0.06 0.39 -0.08 -0.00 -0.01 0.00 -0.06 -0.25 -0.02 -0.00 0.00 -0.00 -0.11 -0.28 -0.01 0.05 0.35 -0.03 0.14 0.36 -0.02 0.00 -0.01 0.01 -0.08 0.04 -0.06 -0.01 -0.00 0.02 0.08 0.04 -0.04 -0.00 -0.01 0.01 0.01 -0.19 0.03 -0.01 0.02 0.00 -0.03 -0.09 0.04 0.28 0.01 -0.08 -0.00 0.01 0.00 0.03 -0.16 -0.02 0.01 -0.04 -0.02 -0.00 -0.02 0.00 0.01 0.12 0.05 -0.02 -0.02 -0.09 -0.00 0.02 -0.00 0.08 0.01 0.12 -0.04 -0.09 -0.05 0.15 -0.16 -0.01 0.09 0.06 0.15 0.04 -0.18 -0.00 -0.00 -0.01 0.00 0.02 0.26 0.00 -0.01 -0.00 -0.01 -0.09 -0.18 0.00 -0.02 -0.18 0.01 0.19 0.43 -0.00 0.01 -0.01 -0.01 -0.12 0.07 0.06 -0.01 -0.01 0.00 0.02 0.15 -0.01 -0.01 0.01 -0.00 0.02 -0.01 0.04 -0.00 -0.00 0.00 0.04 0.04 -0.02 0.07 -0.00 0.03 0.00 -0.00 0.00 -0.06 0.39 0.06 0.03 -0.43 -0.06 -0.01 -0.00 -0.00 -0.07 0.04 0.01 0.27 -0.01 -0.02 -0.00 0.01 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.07 0.04 -0.04 -0.11 0.01 0.01 -0.25 -0.06 0.43 -0.08 0.00 0.01 0.01 -0.01 0.11 -0.01 -0.01 -0.02 0.01 0.24 0.49 -0.02 0.00 -0.30 -0.00 -0.01 0.05 -0.01 0.00 -0.01 0.02 -0.03 0.01 -0.06 -0.00 0.01 0.01 -0.03 -0.14 0.01 0.01 -0.02 0.01 -0.03 0.18 -0.05 -0.00 -0.01 -0.01 -0.03 -0.02 -0.00 -0.01 -0.01 0.00 0.00 0.02 0.01 0.00 -0.20 -0.07 0.03 -0.44 -0.06 -0.00 0.00 -0.01 -0.04 0.06 0.01 0.06 0.00 -0.03 0.00 -0.01 0.00 -0.04 -0.01 -0.06 0.02 0.04 -0.07 -0.06 0.06 0.08 -0.06 -0.04 -0.15 0.02 -0.01 -0.02 0.00 -0.00 0.01 -0.01 0.27 -0.01 0.01 0.03 -0.01 -0.24 -0.55 0.01 0.01 -0.16 -0.01 -0.02 -0.09 0.00 -0.01 0.01 0.01 0.08 -0.04 -0.02 0.00 -0.00 0.01 0.07 0.03 -0.03 -0.00 -0.02 0.01 -0.05 0.55 -0.09 0.01 0.01 -0.00 0.07 -0.10 0.03 -0.10 0.01 -0.06 0.00 0.02 0.01 0.02 -0.28 -0.07 0.01 -0.15 -0.02 0.00 0.00 -0.00 0.00 0.03 0.00 -0.10 0.01 -0.01 0.01 -0.01 -0.00 0.03 -0.01 0.03 -0.02 -0.09 -0.00 0.04 -0.04 -0.04 0.04 0.03 -0.02 -0.01 0.13 -0.05 -0.01 -0.04 0.00 0.02 0.59 -0.01 -0.01 -0.01 0.00 0.09 0.19 -0.01 0.02 0.56 -0.00 0.03 0.09 -0.00 0.00 -0.01 0.00 -0.05 0.03 0.00 -0.00 0.00 0.00 -0.02 -0.02 0.01 -0.00 -0.02 0.01 -0.03 0.33 -0.06 -0.00 -0.02 -0.01 0.04 0.02 -0.02 0.03 -0.02 0.03 -0.01 -0.01 -0.01 0.00 0.12 0.05 -0.02 0.31 0.04 -0.00 -0.02 0.01 0.04 0.01 0.02 0.08 -0.02 -0.03 -0.00 -0.02 0.00 -0.11 -0.01 -0.02 0.07 0.15 -0.00 -0.10 0.10 0.09 0.10 0.05 0.03 -0.07 0.46 -0.07 0.01 0.02 0.00 -0.01 -0.24 0.00 0.00 -0.00 -0.00 -0.04 -0.06 0.01 -0.01 -0.27 -0.00 0.04 0.06 0.00 0.01 -0.03 -0.00 -0.11 0.04 0.01 0.00 -0.01 -0.00 0.01 0.03 -0.00 0.01 -0.03 0.01 -0.06 0.29 -0.09 0.00 0.01 -0.00 -0.02 -0.11 0.04 -0.03 0.01 -0.06 0.01 -0.03 -0.01 -0.08 0.56 0.09 -0.05 0.27 0.09 0.00 0.01 0.00 -0.03 -0.11 -0.04 -0.04 0.01 0.06 0.00 0.00 0.01 0.00 -0.00 -0.28 -0.00 -0.01 0.00 -0.03 0.02 0.07 0.04 0.02 0.80 -0.03 0.15 -0.03 -0.00 -0.00 0.01 -0.02 0.09 -0.01 -0.00 -0.00 -0.00 0.02 0.08 0.01 0.02 -0.05 -0.01 0.01 -0.02 0.01 0.00 -0.00 -0.03 -0.03 0.02 -0.08 0.00 -0.01 -0.02 -0.07 0.14 0.04 -0.01 -0.01 0.01 -0.03 0.07 -0.03 -0.01 -0.00 -0.00 -0.02 -0.01 0.00 0.27 -0.01 -0.01 0.01 0.01 0.01 0.03 -0.18 -0.03 0.03 -0.09 -0.04 0.01 -0.00 -0.00 0.02 0.03 0.01 -0.26 0.01 -0.01 -0.00 -0.00 -0.02 -0.01 0.00 0.55 0.01 0.02 -0.04 0.25 -0.25 -0.15 0.04 0.03 0.31 -0.04 0.27 -0.03 0.00 0.00 -0.02 0.03 -0.24 0.01 -0.00 0.02 0.00 -0.03 -0.14 -0.02 -0.03 0.16 0.01 -0.07 -0.10 -0.01 0.01 -0.00 -0.01 -0.07 0.04 -0.06 -0.01 0.00 -0.00 -0.02 0.08 0.01 0.01 -0.01 0.01 -0.03 0.07 -0.05 0.01 0.01 -0.00 0.01 -0.06 0.02 -0.26 0.01 -0.02 -0.01 0.01 0.00 0.04 -0.24 -0.02 0.02 0.03 -0.04 -0.01 -0.00 -0.00 -0.00 0.02 0.01 0.31 -0.01 -0.01 -0.00 -0.00 0.01 -0.02 -0.01 -0.31 0.01 0.03 0.02 0.48 -0.48 -0.34 0.04 0.03 -0.10 0.02 -0.09 0.00 0.00 0.00 0.01 -0.02 0.06 -0.01 -0.00 0.03 0.01 0.01 -0.04 -0.02 0.01 -0.18 -0.01 -0.18 -0.35 0.00 0.01 -0.00 0.00 -0.10 0.06 0.03 -0.02 0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.00 0.00 0.06 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.23 -0.01 -0.01 0.00 -0.01 -0.00 -0.01 0.11 0.03 -0.02 0.12 0.03 0.00 0.01 0.00 0.01 -0.06 -0.02 -0.03 0.01 0.03 -0.00 -0.01 -0.00 -0.04 -0.01 0.06 0.03 0.07 -0.01 -0.08 0.08 0.05 -0.03 -0.02 -0.01 0.06 -0.23 -0.01 0.00 0.01 -0.00 -0.01 -0.19 0.00 -0.00 -0.01 -0.00 0.04 0.11 -0.00 -0.01 -0.14 0.00 0.06 0.12 0.00 -0.00 0.01 0.00 0.05 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.00 -0.01 0.30 -0.00 -0.02 0.00 -0.00 -0.04 -0.02 0.01 0.58 -0.01 -0.02 -0.02 -0.00 -0.00 0.05 -0.22 0.01 -0.00 0.25 -0.01 -0.02 0.00 0.00 -0.04 -0.01 -0.00 0.53 -0.01 0.01 0.00 -0.00 0.01 -0.01 -0.00 -0.44 0.00 0.00 0.05 -0.02 0.02 0.02 0.00 0.00 0.09 -0.05 0.15 0.02 0.00 0.00 0.01 -0.02 0.25 -0.01 -0.00 -0.00 -0.00 -0.02 -0.06 -0.00 0.02 -0.27 -0.01 0.03 0.08 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.01 0.00 -0.00 0.01 -0.26 0.01 0.01 -0.00 0.00 0.03 0.03 -0.01 -0.42 0.01 0.02 -0.02 -0.00 -0.00 0.06 -0.19 0.02 -0.00 0.29 -0.00 -0.02 0.01 0.00 -0.04 -0.03 -0.01 0.50 -0.01 0.01 -0.05 -0.02 0.00 0.65 -0.07 -0.01 0.18 0.49 -0.01 0.02 -0.01 0.08 -0.21 -0.20 0.00 -0.09 0.01 0.11 -0.01 -0.01 0.00 0.04 0.03 0.02 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.03 0.03 -0.02 -0.01 0.01 -0.01 0.02 0.00 -0.00 -0.19 0.12 0.00 0.00 0.01 -0.01 -0.03 -0.06 0.02 0.00 -0.00 -0.02 0.08 0.02 0.11 0.00 0.01 -0.01 -0.00 -0.13 0.04 0.00 0.01 0.17 0.00 -0.00 0.01 -0.08 0.01 -0.10 0.07 0.02 -0.10 0.00 0.00 0.01 -0.00 -0.09 -0.03 -0.00 0.01 -0.12 -0.02 -0.01 0.00 0.27 -0.03 -0.00 0.08 0.21 -0.00 -0.00 0.00 -0.01 0.05 0.05 -0.00 0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.07 0.01 -0.05 -0.01 0.00 0.00 0.08 -0.04 -0.06 -0.07 0.01 0.06 0.08 -0.04 0.06 -0.01 -0.00 0.00 0.05 -0.03 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.02 0.03 0.01 0.33 -0.10 -0.01 -0.03 -0.44 0.00 -0.00 -0.01 0.01 0.02 0.02 -0.02 0.01 0.03 -0.00 -0.02 -0.04 0.01 0.42 0.13 -0.00 -0.03 0.57 0.01 0.00 -0.00 -0.09 0.01 -0.00 -0.02 -0.07 0.00 0.01 -0.01 0.03 -0.03 -0.03 0.00 -0.05 -0.01 0.07 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.03 0.02 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.00 0.00 -0.01 0.05 -0.00 0.07 -0.00 0.02 -0.04 -0.01 -0.43 0.14 0.01 0.04 0.58 -0.00 -0.00 -0.01 0.05 0.01 0.06 -0.04 0.00 0.06 -0.00 -0.02 -0.04 0.01 0.38 0.11 0.00 -0.03 0.50 -0.02 -0.01 0.00 0.28 -0.03 -0.00 0.08 0.21 -0.00 -0.06 0.04 -0.23 0.46 0.45 -0.01 0.03 -0.01 -0.04 -0.01 -0.00 0.00 0.04 0.01 0.02 0.00 -0.00 0.00 -0.02 0.02 0.02 0.03 0.01 -0.03 -0.03 0.01 -0.02 -0.05 -0.01 0.00 0.44 -0.27 -0.01 -0.01 -0.01 0.02 0.10 0.16 -0.05 0.00 0.00 0.00 -0.04 -0.03 -0.05 -0.00 0.01 -0.01 -0.00 -0.12 0.04 0.00 0.01 0.17 0.00 0.00 -0.01 0.04 -0.01 0.05 -0.04 -0.03 0.06 0.00 0.00 0.01 -0.00 -0.06 -0.02 -0.00 0.00 -0.09 -0.00 -0.00 -0.00 0.03 -0.00 -0.00 0.01 0.02 -0.00 0.28 -0.21 0.63 0.16 0.16 -0.01 0.04 -0.01 -0.05 -0.01 0.00 0.00 0.09 -0.00 0.06 -0.01 0.01 -0.00 0.09 -0.08 -0.09 0.08 -0.00 -0.07 0.13 -0.03 0.09 -0.02 -0.00 0.00 0.15 -0.09 -0.00 0.00 0.04 -0.04 -0.31 -0.43 0.14 0.00 0.00 0.01 -0.04 -0.02 -0.05 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 0.05 -0.01 0.05 -0.04 -0.02 0.06 -0.00 0.00 0.00 0.00 -0.03 -0.01 -0.00 0.00 -0.04 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.01 0.01 0.02 -0.33 0.07 0.40 0.00 -0.00 -0.00 -0.04 -0.00 -0.03 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.04 0.00 0.03 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.05 0.31 0.14 0.39 0.00 -0.00 0.01 0.00 0.06 -0.02 0.00 -0.01 -0.09 -0.00 0.01 -0.04 0.31 -0.05 0.35 -0.26 -0.12 0.36 0.00 0.00 0.01 -0.00 -0.06 -0.02 -0.00 0.01 -0.09 0.00 0.00 -0.00 -0.03 0.00 0.00 -0.01 -0.02 0.00 -0.08 0.06 -0.16 -0.05 -0.05 0.00 -0.02 0.00 0.02 -0.05 0.00 0.00 0.46 -0.02 0.34 -0.03 0.01 0.00 0.27 -0.10 -0.23 0.44 -0.03 -0.36 0.27 -0.11 0.22 0.01 0.00 -0.00 -0.04 0.03 0.00 0.00 -0.01 0.01 0.08 0.11 -0.04 -0.00 -0.00 -0.00 0.02 0.01 0.03 -0.00 -0.00 0.00 0.01 0.03 -0.01 -0.00 -0.00 -0.03 -0.00 0.00 -0.00 0.02 -0.00 0.03 -0.02 -0.01 0.03 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.02 0.00 0.00 0.00 -0.04 0.00 -0.00 -0.01 -0.03 0.00 -0.03 0.02 -0.06 0.04 0.04 -0.00 -0.08 0.01 0.10 0.03 -0.00 -0.00 -0.29 0.01 -0.21 -0.05 0.02 0.00 0.39 -0.16 -0.35 -0.27 0.01 0.23 0.41 -0.16 0.33 -0.00 -0.00 0.00 0.04 -0.03 -0.00 -0.00 -0.00 0.00 0.03 0.04 -0.01 0.00 -0.00 -0.01 0.08 0.03 0.10 -0.00 0.01 -0.01 0.00 -0.09 0.03 -0.00 0.01 0.09 0.00 -0.00 0.02 -0.12 0.02 -0.13 0.10 0.04 -0.14 -0.00 0.01 0.00 0.00 -0.08 -0.03 -0.00 0.01 -0.08 -0.01 -0.00 0.00 0.12 -0.01 -0.00 0.04 0.10 -0.00 -0.04 0.03 -0.06 -0.14 -0.14 0.01 0.26 -0.05 -0.32 0.01 -0.00 -0.00 -0.11 0.01 -0.08 -0.01 0.00 0.00 0.12 -0.04 -0.10 -0.10 0.01 0.09 0.12 -0.04 0.10 0.01 0.00 -0.00 -0.13 0.08 0.00 0.00 -0.00 0.00 0.03 0.04 -0.01 -0.00 0.01 0.04 -0.25 -0.11 -0.31 0.00 0.00 -0.01 -0.00 -0.06 0.02 -0.00 0.01 0.08 -0.00 0.01 -0.04 0.32 -0.05 0.36 -0.26 -0.12 0.36 0.00 0.00 0.01 -0.00 -0.06 -0.02 -0.00 0.01 -0.08 -0.00 -0.00 0.00 0.00 0.02 -0.00 0.00 -0.00 -0.00 0.51 0.55 -0.02 -0.38 0.41 0.00 -0.06 -0.02 -0.05 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 -0.00 0.06 -0.02 0.09 -0.01 0.00 -0.01 0.06 -0.02 -0.09 0.03 -0.02 -0.00 -0.01 -0.04 0.00 -0.03 -0.03 0.00 -0.04 -0.00 -0.05 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.01 -0.00 0.00 0.01 0.02 -0.01 -0.19 0.01 0.00 0.00 -0.00 -0.06 -0.02 0.05 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.01 -0.02 -0.00 -0.18 -0.01 0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.00 0.00 0.02 0.02 -0.00 -0.01 0.02 0.00 0.09 0.03 0.06 -0.00 0.00 0.01 0.04 -0.00 -0.05 0.00 -0.00 0.01 -0.04 0.02 -0.06 -0.03 0.00 -0.04 0.03 -0.01 -0.05 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.08 0.00 0.06 -0.00 -0.05 0.00 -0.00 -0.03 -0.06 0.02 0.75 -0.03 0.00 -0.00 -0.01 -0.08 -0.02 0.06 0.06 0.00 0.04 0.00 0.04 0.00 0.00 0.02 -0.05 -0.01 -0.61 -0.01 0.00 0.01 -0.00 -0.02 -0.20 0.00 -0.02 0.01 -0.00 0.18 0.19 -0.01 -0.09 0.10 0.00 0.04 0.01 0.03 -0.01 -0.00 -0.00 0.04 -0.00 -0.06 0.00 -0.00 -0.00 -0.01 0.00 -0.02 0.05 -0.00 0.07 -0.02 0.01 0.03 0.01 -0.01 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.02 0.00 0.00 -0.00 -0.06 0.00 0.05 -0.00 -0.04 0.00 -0.00 -0.02 -0.04 0.02 0.56 -0.02 0.00 0.00 0.01 0.06 0.02 -0.05 -0.08 0.00 -0.05 -0.00 -0.04 -0.00 -0.00 -0.03 0.05 0.02 0.71 0.02 0.00 0.00 -0.00 -0.00 -0.04 0.00 -0.00 0.00 0.00 -0.39 -0.41 0.01 -0.54 0.59 0.00 -0.08 -0.02 -0.05 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.05 0.02 -0.07 0.00 0.00 0.00 -0.05 0.02 0.07 0.04 -0.03 -0.00 -0.02 -0.07 0.00 0.02 0.03 -0.00 0.02 0.01 0.02 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.00 0.01 0.00 -0.00 -0.07 -0.02 0.06 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.00 -0.01 -0.06 0.00 0.07 0.94 -0.01 0.08 -0.05 -0.00 0.02 0.02 -0.00 -0.03 0.04 0.00 0.01 0.00 0.01 0.01 0.00 -0.00 -0.06 0.00 0.10 0.00 -0.00 -0.00 -0.02 0.01 -0.02 -0.07 -0.00 -0.09 -0.01 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.06 -0.01 -0.04 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 0.00 0.16 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.06 -0.00 0.04 -0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.00 0.16 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.52 -0.14 -0.37 0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.03 0.01 -0.04 -0.01 0.00 -0.02 0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.03 0.17 -0.00 -0.10 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 0.00 0.12 -0.00 -0.02 -0.01 0.03 0.52 0.15 -0.41 -0.17 0.00 -0.09 0.00 0.01 0.00 0.00 0.01 -0.02 -0.00 -0.13 0.00 -0.00 -0.01 0.00 0.00 0.09 -0.00 0.01 -0.01 -0.00 -0.12 -0.12 0.00 -0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.00 0.15 -0.01 -0.23 -0.04 0.02 -0.01 0.39 -0.15 0.58 0.15 -0.01 0.20 0.28 -0.12 -0.46 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 0.00 0.02 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.05 0.00 -0.00 -0.00 0.00 0.02 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 0.00 -0.02 -0.02 0.00 -0.09 0.11 0.00 0.48 0.13 0.34 0.01 -0.00 0.00 -0.06 0.00 0.09 -0.00 0.00 -0.01 0.06 -0.02 0.09 -0.11 0.00 -0.14 -0.02 0.01 0.02 0.01 -0.01 -0.00 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.03 -0.27 0.01 0.18 0.00 0.01 -0.00 0.00 0.01 0.02 -0.00 -0.09 0.00 -0.02 -0.01 0.03 0.47 0.13 -0.37 -0.20 0.00 -0.11 -0.00 0.01 0.00 -0.00 0.01 -0.01 -0.00 -0.09 0.00 0.00 0.00 0.00 -0.00 -0.04 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.02 -0.02 -0.00 -0.10 -0.03 -0.07 0.01 -0.00 0.03 0.10 -0.01 -0.13 0.00 -0.00 -0.06 0.34 -0.13 0.46 -0.25 0.01 -0.32 -0.36 0.15 0.53 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.06 0.00 0.00 0.00 -0.00 -0.05 -0.01 0.04 0.04 -0.00 0.03 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.19 0.06 0.16 0.00 -0.00 0.00 0.01 -0.00 -0.02 -0.00 0.00 -0.00 0.01 -0.01 0.02 -0.03 0.00 -0.04 -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 -0.00 0.02 0.56 -0.03 -0.41 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.05 0.00 0.04 0.00 0.02 -0.10 -0.03 0.09 -0.53 0.02 -0.36 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.05 0.00 0.00 0.01 -0.00 -0.01 -0.15 0.00 -0.02 0.01 0.00 -0.04 -0.04 0.00 0.02 -0.02 -0.00 -0.11 -0.03 -0.08 0.04 -0.00 -0.00 -0.35 0.02 0.53 -0.02 0.01 0.01 0.08 -0.03 0.13 -0.35 0.01 -0.47 0.20 -0.09 -0.31 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.08 -0.00 0.01 0.00 -0.00 -0.11 -0.03 0.09 -0.02 0.00 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.10 -0.00 0.00 0.01 -0.00 -0.01 -0.14 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 -0.04 0.05 0.00 0.19 0.06 0.15 0.00 -0.00 0.00 -0.02 0.00 0.03 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.05 0.00 -0.07 0.02 -0.01 -0.03 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.00 0.01 0.47 -0.02 -0.35 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.00 -0.05 -0.00 -0.01 0.19 0.06 -0.17 0.57 -0.02 0.39 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.05 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.06 -0.40 0.03 0.55 0.00 -0.00 -0.03 0.16 -0.06 0.21 0.38 -0.02 0.46 -0.16 0.07 0.24 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.00 -0.03 -0.00 -0.01 -0.00 -0.00 -0.00 0.02 0.00 0.09 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.02 -0.00 -0.08 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 0.05 -0.02 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.05 -0.10 0.00 -0.04 0.00 -0.05 0.53 -0.06 0.83 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.02 0.01 -0.01 -0.02 -0.00 -0.00 0.00 0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.02 -0.06 -0.00 -0.33 0.94 -0.00 -0.06 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.06 0.03 0.00 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 -0.06 0.00 0.48 0.86 -0.03 -0.00 0.00 -0.01 0.06 -0.01 0.09 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.02 0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.03 -0.06 0.02 0.34 0.93 0.00 0.06 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.00 -0.00 -0.00 -0.06 0.03 0.00 -0.03 -0.07 0.00 0.92 -0.38 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 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 1 298.150 1.00000 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 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 162.09508 2234.22256 2786.73424 3041.29776 0.99993 0.00419 0.01125 -0.00416 0.99999 -0.00237 -0.01126 0.00232 0.99993 asymmetric 1 0.03877 0.03108 0.02848 0.80777 0.64762 0.59341 580097.4 54.73 72.51 78.14 94.99 98.84 102.05 114.11 157.86 241.33 244.12 251.19 254.26 269.90 288.96 292.41 299.12 324.80 326.36 337.49 342.48 359.42 368.63 371.56 392.76 396.91 426.66 566.65 574.58 614.71 649.43 717.95 722.15 732.13 779.70 782.98 849.08 923.50 957.49 979.00 1002.90 1010.13 1023.19 1081.85 1111.18 1172.08 1181.94 1260.51 1284.56 2300.36 2302.32 2303.69 2310.13 2343.10 2350.80 2355.24 2369.29 2386.28 4700.91 4740.01 4745.00 4801.39 4811.96 5016.69 5034.85 5060.07 5066.39 5082.07 5085.13 5127.62 5129.24 5507.29 5515.99 5516.53 5517.34 5520.41 0.220947 0.243250 0.244195 0.171627 -688.110378 -688.088074 -688.087130 -688.159698 152.642 76.277 152.732 0.000 0.000 0.000 0.889 2.981 41.158 0.889 2.981 31.316 150.865 70.316 80.258 1 0.594 1.982 5.359 2 0.595 1.977 4.802 3 0.596 1.976 4.654 4 0.597 1.970 4.269 5 0.598 1.969 4.190 6 0.598 1.968 4.127 7 0.600 1.963 3.908 8 0.606 1.941 3.274 9 0.624 1.882 2.461 10 0.625 1.880 2.439 11 0.627 1.874 2.386 12 0.628 1.871 2.363 13 0.632 1.857 2.252 14 0.638 1.839 2.125 15 0.639 1.835 2.104 16 0.641 1.829 2.062 17 0.650 1.802 1.912 18 0.650 1.800 1.904 19 0.654 1.788 1.844 20 0.656 1.782 1.818 21 0.663 1.763 1.732 22 0.666 1.752 1.687 23 0.667 1.749 1.674 24 0.676 1.723 1.577 25 0.678 1.718 1.559 26 0.690 1.680 1.436 27 0.761 1.483 0.986 28 0.765 1.472 0.965 29 0.789 1.411 0.868 30 0.810 1.358 0.792 31 0.854 1.252 0.661 32 0.857 1.246 0.653 33 0.864 1.230 0.636 34 0.897 1.157 0.561 35 0.899 1.152 0.556 36 0.947 1.053 0.467 0.114072e-78 -78.942819 -181.772559 0.485122e+23 22.685851 52.236103 0.902789e-93 -93.044414 -214.242680 1 0.544005e+01 0.735603 1.693789 2 0.410195e+01 0.612990 1.411463 3 0.380482e+01 0.580334 1.336269 4 0.312550e+01 0.494919 1.139594 5 0.300283e+01 0.477531 1.099556 6 0.290729e+01 0.463488 1.067220 7 0.259690e+01 0.414455 0.954318 8 0.186681e+01 0.271099 0.624229 9 0.120238e+01 0.080041 0.184300 10 0.118784e+01 0.074758 0.172137 11 0.115256e+01 0.061663 0.141983 12 0.113784e+01 0.056080 0.129129 13 0.106784e+01 0.028506 0.065637 14 0.992486e+00 -0.003276 -0.007543 15 0.979882e+00 -0.008826 -0.020323 16 0.956165e+00 -0.019467 -0.044824 17 0.874074e+00 -0.058452 -0.134590 18 0.869512e+00 -0.060724 -0.139823 19 0.837978e+00 -0.076767 -0.176763 20 0.824484e+00 -0.083818 -0.192998 21 0.781359e+00 -0.107149 -0.246720 22 0.759492e+00 -0.119477 -0.275106 23 0.752760e+00 -0.123344 -0.284009 24 0.706878e+00 -0.150656 -0.346897 25 0.698451e+00 -0.155864 -0.358890 26 0.642557e+00 -0.192088 -0.442300 27 0.454584e+00 -0.342386 -0.788373 28 0.446525e+00 -0.350155 -0.806261 29 0.408692e+00 -0.388604 -0.894793 30 0.379495e+00 -0.420794 -0.968913 31 0.329659e+00 -0.481936 -1.109698 32 0.326891e+00 -0.485597 -1.118128 33 0.320441e+00 -0.494252 -1.138058 34 0.291827e+00 -0.534875 -1.231596 35 0.289977e+00 -0.537637 -1.237955 36 0.255587e+00 -0.592461 -1.364192 0.383934e+09 8.584256 19.765981 1 0.596298e+01 0.775463 1.785571 2 0.463231e+01 0.665798 1.533056 3 0.433753e+01 0.637243 1.467306 4 0.366524e+01 0.564102 1.298893 5 0.354418e+01 0.549515 1.265306 6 0.344997e+01 0.537815 1.238365 7 0.314459e+01 0.497565 1.145685 8 0.243261e+01 0.386072 0.888963 9 0.180219e+01 0.255802 0.589005 10 0.178878e+01 0.252558 0.581536 11 0.175634e+01 0.244608 0.563232 12 0.174285e+01 0.241260 0.555521 13 0.167910e+01 0.225077 0.518259 14 0.161132e+01 0.207181 0.477052 15 0.160008e+01 0.204141 0.470052 16 0.157901e+01 0.198384 0.456795 17 0.150698e+01 0.178107 0.410106 18 0.150302e+01 0.176965 0.407477 19 0.147581e+01 0.169031 0.389208 20 0.146425e+01 0.165615 0.381341 21 0.142764e+01 0.154620 0.356025 22 0.140930e+01 0.149004 0.343093 23 0.140369e+01 0.147270 0.339101 24 0.136584e+01 0.135399 0.311769 25 0.135897e+01 0.133211 0.306729 26 0.131417e+01 0.118653 0.273208 27 0.117576e+01 0.070317 0.161912 28 0.117036e+01 0.068320 0.157312 29 0.114578e+01 0.059101 0.136084 30 0.112771e+01 0.052196 0.120187 31 0.109889e+01 0.040956 0.094305 32 0.109738e+01 0.040355 0.092922 33 0.109387e+01 0.038966 0.089722 34 0.107893e+01 0.032994 0.075972 35 0.107800e+01 0.032620 0.075109 36 0.106154e+01 0.025935 0.059719 0.100000e+01 0.000000 0.000000 0.811164e+08 7.909109 18.211396 0.155771e+07 6.192486 14.258726 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1183 2.2353 1.7868 2.8642 -55.7951 -66.5856 -55.4044 2.0387 7.3565 -0.5270 3.4666 -7.3239 3.8573 2.0387 7.3565 -0.5270 -10.9906 42.7670 2.6818 13.2630 59.3046 29.1866 0.9492 -57.5083 -1.1339 -4.3191 -1041.8560 -859.8942 -542.7837 -85.0037 117.3718 72.1523 -2.5297 9.0665 0.3204 -319.9952 -306.0999 -254.2720 -5.8284 0.8657 22.2905 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3313249 6.217E-10 1.324E-5 0.2209474 0.2432505 -688.0880745 -688.0871303 -688.1596981 2.5272316,-5.4006091,2.8733775,1.9664413,-5.3680952,-0.187048 C01 [X(H18O9)] -0.0323276 -0.9201513 0.6496755 -0.8944437 0.0258501 -0.00024 0.0867703 -1.1354314 -0.0066381 0.0049115 -0.0071022 -1.0276363 0.3302998 -0.1519927 -0.011212 -0.1393122 1.072882 0.0405828 -0.0098914 0.0404282 0.4277786 0.2823348 0.0059161 -0.0011566 -0.0648433 0.3835367 -0.0035273 -0.0055114 -0.0028575 0.4248129 0.8222543 0.386158 0.0308535 0.3688508 0.7276489 -0.0236233 0.0168572 -0.0439798 0.3562172 0.5992113 -0.3840135 -0.0328435 -0.4109834 0.8684764 0.0305438 -0.0360109 0.0382874 0.4100128 0.7450902 0.1199808 -0.2792692 0.1039453 0.4328576 -0.0543611 -0.2229191 -0.0473313 0.5130697 -0.8406925 0.0416746 0.012568 0.02012 -1.1754824 -0.0038536 0.008384 -0.0029924 -1.1157246 0.4987882 0.0159973 0.2021792 0.0162697 0.422917 0.0197862 0.2693786 0.0191303 0.7072328 -1.0335498 -0.1686372 0.0037002 -0.1521682 -1.02355 0.0092849 0.0022869 0.0099573 -1.143172 0.5197593 -0.0389472 -0.221358 -0.0408227 0.4221902 0.0799488 -0.2917666 0.0975692 0.7260854 0.5243449 0.044055 -0.2089204 0.054843 0.4338739 -0.0535157 -0.2756069 -0.0538327 0.6804905 0.496493 -0.0577923 0.2006107 -0.0706524 0.4526524 -0.1188954 0.2719095 -0.1363544 0.7127386 -1.066901 0.1991445 0.0218302 0.1533774 -0.9943641 0.0009071 0.0174518 0.0008823 -1.030422 0.2905681 -0.0673613 -0.0089909 -0.0061013 0.3696531 -0.0029252 -0.0054604 -0.0065234 0.4225982 -1.1626754 -0.0229559 -0.0325425 -0.0325782 -1.1705516 0.0855443 -0.0479138 0.0599457 -0.6547086 0.4074524 -0.0231864 0.018008 0.0091526 0.3752232 -0.0698696 0.053779 -0.0295369 0.3022789 -1.1459983 -0.0474624 0.0032894 -0.0425808 -1.1993742 -0.0072894 0.0088801 0.0079981 -0.849069 0.7043396 0.0133945 0.2738936 0.0281254 0.4127744 0.0532593 0.2141807 0.0447126 0.5198792 -1.0365986 0.0291542 -0.0017288 0.0347826 -1.1724481 0.0343689 -0.0012033 -0.0117537 -0.8841499 0.424545 0.0020061 -0.0011419 0.0042797 0.3800357 -0.0624099 0.0024497 0.0063533 0.2780247 0.42223 -0.0158804 0.0068321 -0.0214835 1.146006 -0.0702247 0.0093919 -0.0923704 0.3088228 -1.1421695 -0.0443473 -0.0230009 -0.0390826 -1.192447 -0.0389811 -0.0319182 -0.0539259 -0.8534752 0.7257022 0.0802698 0.3029278 0.0713491 0.4188404 0.0447139 0.2462323 0.0394252 0.5467796 0.7190966 0.0504667 -0.2570935 0.0582695 0.4271413 -0.062561 -0.1957612 -0.0550412 0.4829099 -1.0371088 0.0281919 0.0089006 0.0322883 -1.1652606 -0.0684752 0.0093472 -0.0239867 -0.8912691 0.4247373 0.002181 0.0019536 0.003755 0.3706248 0.0741356 -0.000117 0.0063596 0.287654 0.4228907 -0.0218643 -0.0080488 -0.0255699 1.1115753 0.1740749 -0.01136 0.1965394 0.3422409 100.7902966|0.0655544|101.1957249|-0.5015865|0.0983738|97.2148099 0.000006704 0.000005177 0.000008746 0.000010427 -0.000002703 -0.000009422 0.000017168 0.000013139 0.000006731 0.000011325 -0.000000675 -0.000001446 -0.000014440 0.000025722 -0.000001490 0.000008489 -0.000021625 0.000006435 -0.000016481 0.000006335 0.000006913 0.000035129 0.000018057 0.000008181 -0.000015582 0.000007956 -0.000018101 -0.000001682 0.000004006 0.000000839 -0.000005357 0.000001102 -0.000001714 -0.000014105 -0.000011243 0.000003789 -0.000007213 -0.000010084 -0.000009015 0.000017558 -0.000013131 -0.000007554 0.000008506 -0.000029303 -0.000003358 -0.000011790 -0.000010300 -0.000010477 0.000010669 0.000023168 -0.000019659 -0.000004648 -0.000017979 0.000030718 -0.000032277 -0.000010913 -0.000012161 0.000004218 0.000001570 -0.000006045 0.000024246 0.000020174 0.000001463 -0.000000328 -0.000005859 0.000001747 0.000003875 -0.000010605 -0.000010536 -0.000011451 0.000004535 0.000016269 -0.000013262 -0.000007115 0.000020568 -0.000018184 0.000009274 0.000002046 0.000008484 0.000011319 -0.000003468 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:2.5343,-1.1746,-.0373;2.5904,-.1916,.0293;3.4396,-1.5074,-.0497;-2.6608,.8479,-.0069;-2.2887,-1.2714,-.1352;-.2867,-1.5976,-1.367;2.2459,1.5477,.1377;1.6665,1.6156,-.6475;-1.3944,2.0322,.088;-.8176,1.8592,-.6845;1.6227,1.511,.8911;-.8529,1.7591,.8567;-1.6014,-1.9807,-.1719;-2.0767,-2.8169,-.2481;-3.3267,.1216,-.0954;-3.8336,.1407,.7256;.4713,-1.3352,-1.9295;1.2464,-1.3885,-1.3352;.3843,1.3892,-1.9635;.3979,1.7556,-2.8558;.3767,.405,-2.0597;.3965,-1.5821,1.7337;-.3347,-1.7685,1.1085;1.1977,-1.5607,1.1733;.2918,1.116,2.1147;.2907,1.3595,3.0481;.2884,.1277,2.0787; Gaussian 16 30-Sep-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:2.5343,-1.1746,-.0373;2.5904,-.1916,.0293;3.4396,-1.5074,-.0497;-2.6608,.8479,-.0069;-2.2887,-1.2714,-.1352;-.2867,-1.5976,-1.367;2.2459,1.5477,.1377;1.6665,1.6156,-.6475;-1.3944,2.0322,.088;-.8176,1.8592,-.6845;1.6227,1.511,.8911;-.8529,1.7591,.8567;-1.6014,-1.9807,-.1719;-2.0767,-2.8169,-.2481;-3.3267,.1216,-.0954;-3.8336,.1407,.7256;.4713,-1.3352,-1.9295;1.2464,-1.3885,-1.3352;.3843,1.3892,-1.9635;.3979,1.7556,-2.8558;.3767,.405,-2.0597;.3965,-1.5821,1.7337;-.3347,-1.7685,1.1085;1.1977,-1.5607,1.1733;.2918,1.116,2.1147;.2907,1.3595,3.0481;.2884,.1277,2.0787; 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 CONF1 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 45 613.1315561278 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) -0.0262020892 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986776 0.000000 0.964600 1.567994 0.000000 5.574960 5.353214 6.539391 0.000000 4.824999 4.999895 5.733796 2.155549 0.000000 3.147271 3.493436 3.953317 3.669642 2.373124 0.000000 2.743083 1.776432 3.285371 4.958466 5.346493 4.309415 0.000000 2.985032 2.139549 3.640652 4.441285 4.923522 3.828464 0.978171 0.000000 5.072840 4.563718 5.992919 1.736471 3.429810 4.064368 3.672753 3.175451 0.000000 4.567095 4.041077 5.464536 2.208891 3.502418 3.563298 3.187231 2.496320 0.979457 0.000000 2.984084 2.139592 3.646431 4.426576 4.908613 4.290428 0.978396 1.542697 3.165397 2.925605 0.000000 4.569339 4.043075 5.469659 2.201014 3.497080 4.066024 3.188165 2.937756 0.979099 1.544831 2.488302 0.000000 4.215646 4.562025 5.064572 3.024973 0.988369 1.817504 5.229430 4.882443 4.026617 3.952471 4.869939 3.950225 0.000000 4.899318 5.362006 5.673060 3.718889 1.564046 2.437778 6.154994 5.815344 4.908408 4.862317 5.806400 4.863989 0.964913 0.000000 6.002923 5.926723 6.959781 0.989331 1.737700 3.716708 5.756940 5.241066 2.723568 3.108336 5.234565 3.115715 2.720741 3.197004 0.000000 6.546909 6.470179 7.497752 1.553123 2.263066 4.469952 6.267866 5.857628 3.151866 3.746728 5.628234 3.394298 3.207550 3.575171 0.965080 0.000000 2.804011 3.104082 3.517681 4.274656 3.292676 0.979771 3.966596 3.432115 4.346361 3.662789 4.169211 4.369386 2.793218 3.393405 4.462214 5.268794 0.000000 1.840895 2.258414 2.544873 4.693861 3.735130 1.547696 3.433594 3.110300 4.549804 3.902774 3.674859 4.372535 3.132725 3.776973 4.973055 5.691393 0.978246 0.000000 3.860821 3.367096 4.624709 3.659772 4.191259 3.118765 2.811776 1.851332 2.790343 1.817003 3.114072 3.101798 4.302180 5.166270 4.343716 5.155646 2.725979 2.975514 0.000000 4.592832 4.113668 5.270023 4.277385 4.876782 3.732193 3.524063 2.550569 3.457560 2.490528 3.949517 3.917505 5.016042 5.816541 4.915529 5.774099 3.227482 3.594143 0.964644 0.000000 3.352655 3.101631 4.132598 3.692801 3.690368 2.220407 3.102933 2.263506 3.224495 2.330781 3.388614 3.442522 3.628791 4.436426 4.201676 5.055152 1.747607 2.120832 0.988904 1.567954 0.000000 2.805793 3.106691 3.527915 4.275666 3.286268 3.175072 3.970281 4.184241 4.356452 4.377724 3.432298 3.673404 2.789521 3.401332 4.484503 4.677390 3.672293 3.190244 4.743204 5.674805 4.282344 0.000000 3.145927 3.493953 3.956614 3.674302 2.368987 2.481861 4.312736 4.305890 4.075550 4.075413 3.825457 3.574416 1.813508 2.444199 3.738244 4.004248 3.172905 2.935319 4.463823 5.354650 3.907423 0.979923 0.000000 1.844154 2.263311 2.554260 4.699193 3.735147 2.942453 3.439955 3.691029 4.561363 4.382826 3.113741 3.914933 3.133831 3.784261 4.991073 5.330072 3.194711 2.514833 4.382150 5.279311 3.871713 0.978001 1.547849 0.000000 3.860881 3.367860 4.634152 3.645581 4.173769 4.451944 2.813113 3.125523 2.791045 3.101378 1.850617 1.818361 4.289691 5.163331 4.355078 4.460887 4.732468 4.368665 4.088404 5.012548 4.235334 2.726850 3.118538 2.978527 0.000000 4.579791 4.099719 5.265985 4.278556 4.869152 5.345147 3.511206 3.951630 3.471933 3.925620 2.539677 2.503983 5.010500 5.823428 4.949773 4.887745 5.663128 5.260980 5.012600 5.918099 5.196923 3.223649 3.733347 3.586804 0.964669 0.000000 3.349240 3.098618 4.139278 3.683236 3.674326 3.896200 3.100952 3.397808 3.228312 3.443411 2.259299 2.336150 3.616884 4.436092 4.218576 4.338475 4.270832 3.856362 4.235635 5.197263 4.148659 1.747623 2.219328 2.120723 0.988925 1.567472 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:-2.5151,1.2194,.0374;-2.5872,.2353,.0457;-3.4148,1.5671,.0446;2.6465,-.8856,-.0513;2.309,1.2434,-.054;.3139,1.6744,-1.2646;-2.2711,-1.5128,.051;-1.692,-1.5435,-.7367;1.361,-2.0527,-.0268;.7879,-1.8249,-.7878;-1.6482,-1.5309,.8053;.8231,-1.8168,.7566;1.6333,1.9647,-.0487;2.1222,2.7961,-.0753;3.3242,-.1663,-.0967;3.8299,-.2421,.7219;-.4477,1.4581,-1.8418;-1.2225,1.4888,-1.2454;-.4048,-1.2605,-2.037;-.4235,-1.5733,-2.9493;-.3812,-.2726,-2.0747;-.3728,1.4866,1.8296;.362,1.6978,1.2167;-1.1737,1.5114,1.2689;-.3123,-1.2307,2.0503;-.3163,-1.529,2.9677;-.2929,-.2422,2.0729; 0.8077715 0.6476187 0.5934115 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= 2.54D-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 -688.331324948902 -688.331324949 1 6.859693212778e+02 -2.853738457857e+03 8.663226275346e+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. PT67.900S Fri Sep 30 20:36:50 2022 -19.12852 -19.12824 -19.12759 -19.12744 -19.12217 -19.11519 -19.11428 -19.11413 -19.11307 -1.02805 -1.02016 -1.01723 -1.01664 -1.00923 -1.00127 -0.99802 -0.99435 -0.99048 -0.54356 -0.54123 -0.53982 -0.53641 -0.52820 -0.52494 -0.52446 -0.52209 -0.51969 -0.45170 -0.43731 -0.40965 -0.40860 -0.40311 -0.38749 -0.38609 -0.37922 -0.36181 -0.33033 -0.32934 -0.32686 -0.32583 -0.32298 -0.31885 -0.31840 -0.31665 -0.31414 0.00499 0.04087 0.04943 0.05010 0.07247 0.09022 0.09669 0.10091 0.10648 0.11479 0.12511 0.13604 0.13847 0.14213 0.14869 0.15222 0.15650 0.17253 0.17497 0.18494 0.19462 0.20066 0.20811 0.20953 0.21200 0.21464 0.22523 0.23473 0.24328 0.24571 0.24969 0.25444 0.25846 0.26081 0.26940 0.27220 0.27678 0.28980 0.29190 0.29270 0.29491 0.29880 0.30246 0.31172 0.31633 0.32975 0.36191 0.41973 0.43172 0.44538 0.45316 0.46922 0.48943 0.50343 0.51246 0.52943 0.53618 0.55568 0.55992 0.57072 0.57209 0.57427 0.58465 0.59468 0.59597 0.62021 0.63843 0.64436 0.65335 0.65415 0.67365 0.68180 0.93498 0.93695 0.95069 0.96709 0.98233 0.98605 0.99532 1.01134 1.01538 1.03200 1.03644 1.04127 1.05361 1.05867 1.05944 1.06166 1.06462 1.07395 1.07964 1.08322 1.09610 1.10865 1.11390 1.11919 1.12879 1.14960 1.16120 1.22378 1.23742 1.26753 1.27691 1.28414 1.28719 1.29460 1.31075 1.32443 1.34335 1.34484 1.36546 1.37402 1.38680 1.39620 1.40613 1.41847 1.43793 1.44862 1.45802 1.47310 1.48388 1.50267 1.51738 1.52534 1.53045 1.54155 1.59173 1.60676 1.62015 1.63648 1.64426 1.65416 1.68656 1.69344 1.70059 1.73544 1.74771 1.76598 1.78479 1.78839 1.80103 1.81476 1.82581 1.85379 2.02428 2.04526 2.05536 2.05817 2.06314 2.15635 2.17050 2.25153 2.25277 2.31694 2.34560 2.37008 2.38289 2.38582 2.40349 2.40890 2.42580 2.44967 2.52308 2.54371 2.55443 2.58026 2.60187 2.67355 2.67620 2.70545 2.70860 2.71513 2.75098 2.76776 2.77478 2.77911 2.83146 2.85762 2.85849 2.88505 3.06832 3.07223 3.08275 3.08784 3.09542 3.10593 3.11292 3.11763 3.12696 3.13455 3.13639 3.15167 3.16395 3.16701 3.16870 3.17646 3.20631 3.21472 3.29261 3.31037 3.31427 3.31994 3.32428 3.34047 3.34320 3.37128 3.41391 3.68842 3.69352 3.70430 3.71050 3.72937 3.73703 3.74490 3.74745 3.75767 3.90632 3.91310 3.92056 3.92148 3.92469 3.93963 3.95607 3.95946 3.96496 4.99908 5.00619 5.00984 5.01875 5.02163 5.02715 5.04319 5.04581 5.07283 5.37703 5.39211 5.41136 5.42427 5.45213 5.45545 5.46511 5.52186 5.55053 5.64992 5.65712 5.66410 5.67118 5.67176 5.67654 5.69336 5.77741 5.79288 49.87718 49.90768 49.92340 49.92451 49.92632 49.93070 49.93913 49.95243 49.98027 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 -0.776111 0.397544 0.360247 0.422975 0.433017 0.390344 -0.726495 0.370344 -0.746873 0.377830 0.371685 0.376732 -0.781619 0.347070 -0.754266 0.318895 -0.742318 0.371360 -0.778600 0.353842 0.409205 -0.738954 0.389195 0.370650 -0.772654 0.353478 0.403477 -0.00000 0.1183 2.2353 1.7868 2.8642 -55.7951 -66.5856 -55.4044 2.0387 7.3565 -0.5270 3.4666 -7.3239 3.8573 2.0387 7.3565 -0.5270 -10.9906 42.7670 2.6818 13.2630 59.3046 29.1866 0.9492 -57.5083 -1.1339 -4.3191 -1041.8559 -859.8942 -542.7838 -85.0037 117.3718 72.1523 -2.5297 9.0665 0.3204 -319.9952 -306.0999 -254.2720 -5.8284 0.8657 22.2905 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-solo CONF1water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3313249 RMSD=5.292e-10 Dipole=-0.0323275,-0.9201513,0.6496756 Quadrupole=2.5272318,-5.4006087,2.8733769,1.9664416,-5.3680955,-0.1870479 PG=C01 [X(H18O9)] 0 2.5342934823 -1.1745607522 -0.0372597634 0 2.5903971708 -0.1916307149 0.0292816459 0 3.4395593787 -1.5074168448 -0.0496836239 0 -2.6607895448 0.8479048439 -0.0068613957 0 -2.2887395811 -1.2714138537 -0.1351584782 0 -0.2867444164 -1.5975575607 -1.3669713085 0 2.2459171463 1.5477058749 0.1376874218 0 1.6664835869 1.6155953914 -0.6474661389 0 -1.3943983532 2.0322122187 0.0880067216 0 -0.8176412244 1.8592443146 -0.6845013976 0 1.6227447116 1.5109683586 0.8910571512 0 -0.8529122392 1.7591357065 0.856678601 0 -1.6013722169 -1.9806761274 -0.1718590254 0 -2.0767341036 -2.8169035032 -0.248091637 0 -3.3267264621 0.1216429912 -0.0954444178 0 -3.8336175812 0.1406590088 0.7255783918 0 0.4713022948 -1.3352065212 -1.9295435021 0 1.2464378615 -1.3885026508 -1.3351619573 0 0.3842621336 1.389170067 -1.9635480067 0 0.397934571 1.7556473961 -2.855762191 0 0.3767223243 0.4049795441 -2.0596925994 0 0.3964964082 -1.58208404 1.7336781303 0 -0.3347161501 -1.7685402036 1.108528324 0 1.1977461858 -1.5606921896 1.1732965517 0 0.2917514103 1.1159867083 2.114670048 0 0.2907437643 1.3595222435 3.0480919995 0 0.2884120756 0.1277197903 2.0787487583 Gaussian 16 30-Sep-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:2.5343,-1.1746,-.0373;2.5904,-.1916,.0293;3.4396,-1.5074,-.0497;-2.6608,.8479,-.0069;-2.2887,-1.2714,-.1352;-.2867,-1.5976,-1.367;2.2459,1.5477,.1377;1.6665,1.6156,-.6475;-1.3944,2.0322,.088;-.8176,1.8592,-.6845;1.6227,1.511,.8911;-.8529,1.7591,.8567;-1.6014,-1.9807,-.1719;-2.0767,-2.8169,-.2481;-3.3267,.1216,-.0954;-3.8336,.1407,.7256;.4713,-1.3352,-1.9295;1.2464,-1.3885,-1.3352;.3843,1.3892,-1.9635;.3979,1.7556,-2.8558;.3767,.405,-2.0597;.3965,-1.5821,1.7337;-.3347,-1.7685,1.1085;1.1977,-1.5607,1.1733;.2918,1.116,2.1147;.2907,1.3595,3.0481;.2884,.1277,2.0787; 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 CONF1 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 45 613.1315561278 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) -0.0262020892 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986776 0.000000 0.964600 1.567994 0.000000 5.574960 5.353214 6.539391 0.000000 4.824999 4.999895 5.733796 2.155549 0.000000 3.147271 3.493436 3.953317 3.669642 2.373124 0.000000 2.743083 1.776432 3.285371 4.958466 5.346493 4.309415 0.000000 2.985032 2.139549 3.640652 4.441285 4.923522 3.828464 0.978171 0.000000 5.072840 4.563718 5.992919 1.736471 3.429810 4.064368 3.672753 3.175451 0.000000 4.567095 4.041077 5.464536 2.208891 3.502418 3.563298 3.187231 2.496320 0.979457 0.000000 2.984084 2.139592 3.646431 4.426576 4.908613 4.290428 0.978396 1.542697 3.165397 2.925605 0.000000 4.569339 4.043075 5.469659 2.201014 3.497080 4.066024 3.188165 2.937756 0.979099 1.544831 2.488302 0.000000 4.215646 4.562025 5.064572 3.024973 0.988369 1.817504 5.229430 4.882443 4.026617 3.952471 4.869939 3.950225 0.000000 4.899318 5.362006 5.673060 3.718889 1.564046 2.437778 6.154994 5.815344 4.908408 4.862317 5.806400 4.863989 0.964913 0.000000 6.002923 5.926723 6.959781 0.989331 1.737700 3.716708 5.756940 5.241066 2.723568 3.108336 5.234565 3.115715 2.720741 3.197004 0.000000 6.546909 6.470179 7.497752 1.553123 2.263066 4.469952 6.267866 5.857628 3.151866 3.746728 5.628234 3.394298 3.207550 3.575171 0.965080 0.000000 2.804011 3.104082 3.517681 4.274656 3.292676 0.979771 3.966596 3.432115 4.346361 3.662789 4.169211 4.369386 2.793218 3.393405 4.462214 5.268794 0.000000 1.840895 2.258414 2.544873 4.693861 3.735130 1.547696 3.433594 3.110300 4.549804 3.902774 3.674859 4.372535 3.132725 3.776973 4.973055 5.691393 0.978246 0.000000 3.860821 3.367096 4.624709 3.659772 4.191259 3.118765 2.811776 1.851332 2.790343 1.817003 3.114072 3.101798 4.302180 5.166270 4.343716 5.155646 2.725979 2.975514 0.000000 4.592832 4.113668 5.270023 4.277385 4.876782 3.732193 3.524063 2.550569 3.457560 2.490528 3.949517 3.917505 5.016042 5.816541 4.915529 5.774099 3.227482 3.594143 0.964644 0.000000 3.352655 3.101631 4.132598 3.692801 3.690368 2.220407 3.102933 2.263506 3.224495 2.330781 3.388614 3.442522 3.628791 4.436426 4.201676 5.055152 1.747607 2.120832 0.988904 1.567954 0.000000 2.805793 3.106691 3.527915 4.275666 3.286268 3.175072 3.970281 4.184241 4.356452 4.377724 3.432298 3.673404 2.789521 3.401332 4.484503 4.677390 3.672293 3.190244 4.743204 5.674805 4.282344 0.000000 3.145927 3.493953 3.956614 3.674302 2.368987 2.481861 4.312736 4.305890 4.075550 4.075413 3.825457 3.574416 1.813508 2.444199 3.738244 4.004248 3.172905 2.935319 4.463823 5.354650 3.907423 0.979923 0.000000 1.844154 2.263311 2.554260 4.699193 3.735147 2.942453 3.439955 3.691029 4.561363 4.382826 3.113741 3.914933 3.133831 3.784261 4.991073 5.330072 3.194711 2.514833 4.382150 5.279311 3.871713 0.978001 1.547849 0.000000 3.860881 3.367860 4.634152 3.645581 4.173769 4.451944 2.813113 3.125523 2.791045 3.101378 1.850617 1.818361 4.289691 5.163331 4.355078 4.460887 4.732468 4.368665 4.088404 5.012548 4.235334 2.726850 3.118538 2.978527 0.000000 4.579791 4.099719 5.265985 4.278556 4.869152 5.345147 3.511206 3.951630 3.471933 3.925620 2.539677 2.503983 5.010500 5.823428 4.949773 4.887745 5.663128 5.260980 5.012600 5.918099 5.196923 3.223649 3.733347 3.586804 0.964669 0.000000 3.349240 3.098618 4.139278 3.683236 3.674326 3.896200 3.100952 3.397808 3.228312 3.443411 2.259299 2.336150 3.616884 4.436092 4.218576 4.338475 4.270832 3.856362 4.235635 5.197263 4.148659 1.747623 2.219328 2.120723 0.988925 1.567472 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:-2.5151,1.2194,.0374;-2.5872,.2353,.0457;-3.4148,1.5671,.0446;2.6465,-.8856,-.0513;2.309,1.2434,-.054;.3139,1.6744,-1.2646;-2.2711,-1.5128,.051;-1.692,-1.5435,-.7367;1.361,-2.0527,-.0268;.7879,-1.8249,-.7878;-1.6482,-1.5309,.8053;.8231,-1.8168,.7566;1.6333,1.9647,-.0487;2.1222,2.7961,-.0753;3.3242,-.1663,-.0967;3.8299,-.2421,.7219;-.4477,1.4581,-1.8418;-1.2225,1.4888,-1.2454;-.4048,-1.2605,-2.037;-.4235,-1.5733,-2.9493;-.3812,-.2726,-2.0747;-.3728,1.4866,1.8296;.362,1.6978,1.2167;-1.1737,1.5114,1.2689;-.3123,-1.2307,2.0503;-.3163,-1.529,2.9677;-.2929,-.2422,2.0729; 0.8077715 0.6476187 0.5934115 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= 2.54D-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 -688.331324948902 -688.331324949 1 6.859693212778e+02 -2.853738457857e+03 8.663226275346e+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 7.8211 158.53 0.0054 0.000 45 46 0.68860 -688.043906264 2 Singlet-A 7.8783 157.37 0.0086 0.000 44 46 0.69049 3 Singlet-A 7.9428 156.10 0.0138 0.000 42 46 -0.39617 43 46 0.56679 4 Singlet-A 7.9648 155.67 0.1139 0.000 41 46 -0.13967 42 46 0.55193 43 46 0.38115 5 Singlet-A 8.0452 154.11 0.1243 0.000 39 46 0.13323 41 46 0.64082 41 47 -0.12478 42 46 0.13213 6 Singlet-A 8.0798 153.45 0.0013 0.000 38 49 -0.13020 39 46 -0.18168 40 46 0.65067 7 Singlet-A 8.1252 152.59 0.0297 0.000 37 47 0.13384 39 46 0.63286 40 46 0.17577 41 46 -0.14067 8 Singlet-A 8.2095 151.03 0.1421 0.000 38 46 0.67385 40 49 -0.14106 9 Singlet-A 8.2363 150.53 0.1628 0.000 37 46 0.66647 39 47 0.16139 10 Singlet-A 8.8804 139.62 0.0169 0.000 36 46 0.11211 41 46 -0.12624 41 47 -0.21988 42 47 0.12126 43 47 0.10359 45 47 0.58153 45 50 -0.11855 11 Singlet-A 8.9646 138.30 0.0053 0.000 44 47 0.67304 12 Singlet-A 9.0144 137.54 0.0708 0.000 36 46 0.11010 41 46 -0.11010 41 47 -0.29801 42 47 0.47846 43 47 0.16004 45 47 -0.30276 13 Singlet-A 9.0286 137.32 0.0018 0.000 41 47 -0.14002 42 47 -0.36023 43 47 0.54788 14 Singlet-A 9.0644 136.78 0.0072 0.000 38 49 -0.11853 39 47 -0.15597 41 47 -0.31460 42 47 -0.23421 43 47 -0.26637 45 49 0.36647 15 Singlet-A 9.0739 136.64 0.0132 0.000 36 46 0.28437 37 46 -0.11325 37 48 -0.10318 38 49 -0.10147 39 47 0.29537 41 47 0.24655 45 49 0.32862 16 Singlet-A 9.0810 136.53 0.0119 0.000 36 46 -0.32591 38 49 -0.10566 39 47 -0.21679 40 48 0.10754 41 47 0.21144 42 47 0.18553 42 48 -0.10562 43 47 0.16877 45 47 0.12110 45 49 0.32808 17 Singlet-A 9.0922 136.36 0.0065 0.000 36 46 -0.32710 37 47 0.17732 39 47 0.32960 39 48 -0.13152 41 47 -0.17533 42 48 -0.13022 44 48 0.16859 45 48 0.21015 45 49 0.10848 18 Singlet-A 9.0945 136.33 0.0226 0.000 36 46 0.26083 38 46 0.10848 38 48 -0.10308 40 49 0.27763 45 48 0.51213 19 Singlet-A 9.1418 135.62 0.0123 0.000 37 46 0.10270 37 47 0.38015 38 47 0.15755 39 46 -0.14055 39 47 -0.23864 39 48 -0.18906 40 49 -0.14397 41 48 -0.14167 41 50 -0.10367 44 48 0.22805 20 Singlet-A 9.1800 135.06 0.0325 0.000 37 47 -0.15069 39 48 0.11275 40 49 -0.17091 42 48 -0.19866 42 49 -0.12189 43 48 0.11880 44 48 0.32076 44 49 0.39896 45 48 0.18976 PT4605.600S Fri Sep 30 20:46:27 2022 -19.12852 -19.12824 -19.12759 -19.12744 -19.12217 -19.11519 -19.11428 -19.11413 -19.11307 -1.02805 -1.02016 -1.01723 -1.01664 -1.00923 -1.00127 -0.99802 -0.99435 -0.99048 -0.54356 -0.54123 -0.53982 -0.53641 -0.52820 -0.52494 -0.52446 -0.52209 -0.51969 -0.45170 -0.43731 -0.40965 -0.40860 -0.40311 -0.38749 -0.38609 -0.37922 -0.36181 -0.33033 -0.32934 -0.32686 -0.32583 -0.32298 -0.31885 -0.31840 -0.31665 -0.31414 0.00499 0.04087 0.04943 0.05010 0.07247 0.09022 0.09669 0.10091 0.10648 0.11479 0.12511 0.13604 0.13847 0.14213 0.14869 0.15222 0.15650 0.17253 0.17497 0.18494 0.19462 0.20066 0.20811 0.20953 0.21200 0.21464 0.22523 0.23473 0.24328 0.24571 0.24969 0.25444 0.25846 0.26081 0.26940 0.27220 0.27678 0.28980 0.29190 0.29270 0.29491 0.29880 0.30246 0.31172 0.31633 0.32975 0.36191 0.41973 0.43172 0.44538 0.45316 0.46922 0.48943 0.50343 0.51246 0.52943 0.53618 0.55568 0.55992 0.57072 0.57209 0.57427 0.58465 0.59468 0.59597 0.62021 0.63843 0.64436 0.65335 0.65415 0.67365 0.68180 0.93498 0.93695 0.95069 0.96709 0.98233 0.98605 0.99532 1.01134 1.01538 1.03200 1.03644 1.04127 1.05361 1.05867 1.05944 1.06166 1.06462 1.07395 1.07964 1.08322 1.09610 1.10865 1.11390 1.11919 1.12879 1.14960 1.16120 1.22378 1.23742 1.26753 1.27691 1.28414 1.28719 1.29460 1.31075 1.32443 1.34335 1.34484 1.36546 1.37402 1.38680 1.39620 1.40613 1.41847 1.43793 1.44862 1.45802 1.47310 1.48388 1.50267 1.51738 1.52534 1.53045 1.54155 1.59173 1.60676 1.62015 1.63648 1.64426 1.65416 1.68656 1.69344 1.70059 1.73544 1.74771 1.76598 1.78479 1.78839 1.80103 1.81476 1.82581 1.85379 2.02428 2.04526 2.05536 2.05817 2.06314 2.15635 2.17050 2.25153 2.25277 2.31694 2.34560 2.37008 2.38289 2.38582 2.40349 2.40890 2.42580 2.44967 2.52308 2.54371 2.55443 2.58026 2.60187 2.67355 2.67620 2.70545 2.70860 2.71513 2.75098 2.76776 2.77478 2.77911 2.83146 2.85762 2.85849 2.88505 3.06832 3.07223 3.08275 3.08784 3.09542 3.10593 3.11292 3.11763 3.12696 3.13455 3.13639 3.15167 3.16395 3.16701 3.16870 3.17646 3.20631 3.21472 3.29261 3.31037 3.31427 3.31994 3.32428 3.34047 3.34320 3.37128 3.41391 3.68842 3.69352 3.70430 3.71050 3.72937 3.73703 3.74490 3.74745 3.75767 3.90632 3.91310 3.92056 3.92148 3.92469 3.93963 3.95607 3.95946 3.96496 4.99908 5.00619 5.00984 5.01875 5.02163 5.02715 5.04319 5.04581 5.07283 5.37703 5.39211 5.41136 5.42427 5.45213 5.45545 5.46511 5.52186 5.55053 5.64992 5.65712 5.66410 5.67118 5.67176 5.67654 5.69336 5.77741 5.79288 49.87718 49.90768 49.92340 49.92451 49.92632 49.93070 49.93913 49.95243 49.98027 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 -0.776111 0.397544 0.360247 0.422975 0.433017 0.390344 -0.726495 0.370344 -0.746873 0.377830 0.371685 0.376732 -0.781619 0.347070 -0.754266 0.318895 -0.742318 0.371360 -0.778600 0.353842 0.409205 -0.738954 0.389195 0.370650 -0.772654 0.353478 0.403477 -0.00000 0.1183 2.2353 1.7868 2.8642 -55.7951 -66.5856 -55.4044 2.0387 7.3565 -0.5270 3.4666 -7.3239 3.8573 2.0387 7.3565 -0.5270 -10.9906 42.7670 2.6818 13.2630 59.3046 29.1866 0.9492 -57.5083 -1.1339 -4.3191 -1041.8559 -859.8942 -542.7838 -85.0037 117.3718 72.1523 -2.5297 9.0665 0.3204 -319.9952 -306.0999 -254.2720 -5.8284 0.8657 22.2905 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-solo CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3313249 RMSD=5.292e-10 PG=C01 [X(H18O9)] 0 2.5342934823 -1.1745607522 -0.0372597634 0 2.5903971708 -0.1916307149 0.0292816459 0 3.4395593787 -1.5074168448 -0.0496836239 0 -2.6607895448 0.8479048439 -0.0068613957 0 -2.2887395811 -1.2714138537 -0.1351584782 0 -0.2867444164 -1.5975575607 -1.3669713085 0 2.2459171463 1.5477058749 0.1376874218 0 1.6664835869 1.6155953914 -0.6474661389 0 -1.3943983532 2.0322122187 0.0880067216 0 -0.8176412244 1.8592443146 -0.6845013976 0 1.6227447116 1.5109683586 0.8910571512 0 -0.8529122392 1.7591357065 0.856678601 0 -1.6013722169 -1.9806761274 -0.1718590254 0 -2.0767341036 -2.8169035032 -0.248091637 0 -3.3267264621 0.1216429912 -0.0954444178 0 -3.8336175812 0.1406590088 0.7255783918 0 0.4713022948 -1.3352065212 -1.9295435021 0 1.2464378615 -1.3885026508 -1.3351619573 0 0.3842621336 1.389170067 -1.9635480067 0 0.397934571 1.7556473961 -2.855762191 0 0.3767223243 0.4049795441 -2.0596925994 0 0.3964964082 -1.58208404 1.7336781303 0 -0.3347161501 -1.7685402036 1.108528324 0 1.1977461858 -1.5606921896 1.1732965517 0 0.2917514103 1.1159867083 2.114670048 0 0.2907437643 1.3595222435 3.0480919995 0 0.2884120756 0.1277197903 2.0787487583 Gaussian 16 30-Sep-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:2.5343,-1.1746,-.0373;2.5904,-.1916,.0293;3.4396,-1.5074,-.0497;-2.6608,.8479,-.0069;-2.2887,-1.2714,-.1352;-.2867,-1.5976,-1.367;2.2459,1.5477,.1377;1.6665,1.6156,-.6475;-1.3944,2.0322,.088;-.8176,1.8592,-.6845;1.6227,1.511,.8911;-.8529,1.7591,.8567;-1.6014,-1.9807,-.1719;-2.0767,-2.8169,-.2481;-3.3267,.1216,-.0954;-3.8336,.1407,.7256;.4713,-1.3352,-1.9295;1.2464,-1.3885,-1.3352;.3843,1.3892,-1.9635;.3979,1.7556,-2.8558;.3767,.405,-2.0597;.3965,-1.5821,1.7337;-.3347,-1.7685,1.1085;1.1977,-1.5607,1.1733;.2918,1.116,2.1147;.2907,1.3595,3.0481;.2884,.1277,2.0787; 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 CONF1 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 45 613.1315561278 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) -0.0262020892 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986776 0.000000 0.964600 1.567994 0.000000 5.574960 5.353214 6.539391 0.000000 4.824999 4.999895 5.733796 2.155549 0.000000 3.147271 3.493436 3.953317 3.669642 2.373124 0.000000 2.743083 1.776432 3.285371 4.958466 5.346493 4.309415 0.000000 2.985032 2.139549 3.640652 4.441285 4.923522 3.828464 0.978171 0.000000 5.072840 4.563718 5.992919 1.736471 3.429810 4.064368 3.672753 3.175451 0.000000 4.567095 4.041077 5.464536 2.208891 3.502418 3.563298 3.187231 2.496320 0.979457 0.000000 2.984084 2.139592 3.646431 4.426576 4.908613 4.290428 0.978396 1.542697 3.165397 2.925605 0.000000 4.569339 4.043075 5.469659 2.201014 3.497080 4.066024 3.188165 2.937756 0.979099 1.544831 2.488302 0.000000 4.215646 4.562025 5.064572 3.024973 0.988369 1.817504 5.229430 4.882443 4.026617 3.952471 4.869939 3.950225 0.000000 4.899318 5.362006 5.673060 3.718889 1.564046 2.437778 6.154994 5.815344 4.908408 4.862317 5.806400 4.863989 0.964913 0.000000 6.002923 5.926723 6.959781 0.989331 1.737700 3.716708 5.756940 5.241066 2.723568 3.108336 5.234565 3.115715 2.720741 3.197004 0.000000 6.546909 6.470179 7.497752 1.553123 2.263066 4.469952 6.267866 5.857628 3.151866 3.746728 5.628234 3.394298 3.207550 3.575171 0.965080 0.000000 2.804011 3.104082 3.517681 4.274656 3.292676 0.979771 3.966596 3.432115 4.346361 3.662789 4.169211 4.369386 2.793218 3.393405 4.462214 5.268794 0.000000 1.840895 2.258414 2.544873 4.693861 3.735130 1.547696 3.433594 3.110300 4.549804 3.902774 3.674859 4.372535 3.132725 3.776973 4.973055 5.691393 0.978246 0.000000 3.860821 3.367096 4.624709 3.659772 4.191259 3.118765 2.811776 1.851332 2.790343 1.817003 3.114072 3.101798 4.302180 5.166270 4.343716 5.155646 2.725979 2.975514 0.000000 4.592832 4.113668 5.270023 4.277385 4.876782 3.732193 3.524063 2.550569 3.457560 2.490528 3.949517 3.917505 5.016042 5.816541 4.915529 5.774099 3.227482 3.594143 0.964644 0.000000 3.352655 3.101631 4.132598 3.692801 3.690368 2.220407 3.102933 2.263506 3.224495 2.330781 3.388614 3.442522 3.628791 4.436426 4.201676 5.055152 1.747607 2.120832 0.988904 1.567954 0.000000 2.805793 3.106691 3.527915 4.275666 3.286268 3.175072 3.970281 4.184241 4.356452 4.377724 3.432298 3.673404 2.789521 3.401332 4.484503 4.677390 3.672293 3.190244 4.743204 5.674805 4.282344 0.000000 3.145927 3.493953 3.956614 3.674302 2.368987 2.481861 4.312736 4.305890 4.075550 4.075413 3.825457 3.574416 1.813508 2.444199 3.738244 4.004248 3.172905 2.935319 4.463823 5.354650 3.907423 0.979923 0.000000 1.844154 2.263311 2.554260 4.699193 3.735147 2.942453 3.439955 3.691029 4.561363 4.382826 3.113741 3.914933 3.133831 3.784261 4.991073 5.330072 3.194711 2.514833 4.382150 5.279311 3.871713 0.978001 1.547849 0.000000 3.860881 3.367860 4.634152 3.645581 4.173769 4.451944 2.813113 3.125523 2.791045 3.101378 1.850617 1.818361 4.289691 5.163331 4.355078 4.460887 4.732468 4.368665 4.088404 5.012548 4.235334 2.726850 3.118538 2.978527 0.000000 4.579791 4.099719 5.265985 4.278556 4.869152 5.345147 3.511206 3.951630 3.471933 3.925620 2.539677 2.503983 5.010500 5.823428 4.949773 4.887745 5.663128 5.260980 5.012600 5.918099 5.196923 3.223649 3.733347 3.586804 0.964669 0.000000 3.349240 3.098618 4.139278 3.683236 3.674326 3.896200 3.100952 3.397808 3.228312 3.443411 2.259299 2.336150 3.616884 4.436092 4.218576 4.338475 4.270832 3.856362 4.235635 5.197263 4.148659 1.747623 2.219328 2.120723 0.988925 1.567472 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:-2.5151,1.2194,.0374;-2.5872,.2353,.0457;-3.4148,1.5671,.0446;2.6465,-.8856,-.0513;2.309,1.2434,-.054;.3139,1.6744,-1.2646;-2.2711,-1.5128,.051;-1.692,-1.5435,-.7367;1.361,-2.0527,-.0268;.7879,-1.8249,-.7878;-1.6482,-1.5309,.8053;.8231,-1.8168,.7566;1.6333,1.9647,-.0487;2.1222,2.7961,-.0753;3.3242,-.1663,-.0967;3.8299,-.2421,.7219;-.4477,1.4581,-1.8418;-1.2225,1.4888,-1.2454;-.4048,-1.2605,-2.037;-.4235,-1.5733,-2.9493;-.3812,-.2726,-2.0747;-.3728,1.4866,1.8296;.362,1.6978,1.2167;-1.1737,1.5114,1.2689;-.3123,-1.2307,2.0503;-.3163,-1.529,2.9677;-.2929,-.2422,2.0729; 0.8077715 0.6476187 0.5934115 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= 1.43D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.338431488705 -688.355028287298 -0.016596798593 -688.355095392269 -0.000067104971 -688.355107092807 -0.000011700538 -688.355113620568 -0.000006527761 -688.355113672224 -0.000000051655 -688.355113689127 -0.000000016903 -688.355113689383 -0.000000000256 -688.355113689 8 6.859090233646e+02 -2.853927956500e+03 8.665486353505e+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. PT1172.200S Fri Sep 30 20:48:55 2022 -19.12817 -19.12794 -19.12728 -19.12715 -19.12198 -19.11514 -19.11425 -19.11411 -19.11304 -1.02715 -1.01928 -1.01636 -1.01576 -1.00825 -1.00024 -0.99704 -0.99336 -0.98949 -0.54250 -0.54019 -0.53884 -0.53536 -0.52711 -0.52399 -0.52346 -0.52109 -0.51868 -0.45181 -0.43736 -0.40961 -0.40865 -0.40315 -0.38767 -0.38624 -0.37933 -0.36210 -0.33061 -0.32958 -0.32710 -0.32609 -0.32321 -0.31913 -0.31867 -0.31691 -0.31443 0.00398 0.03912 0.04771 0.04801 0.07052 0.08876 0.09509 0.09986 0.10569 0.11357 0.12408 0.13498 0.13757 0.13977 0.14726 0.15081 0.15480 0.17081 0.17321 0.18251 0.19190 0.19749 0.20528 0.20592 0.21018 0.21193 0.21996 0.23063 0.23900 0.24148 0.24423 0.24942 0.25680 0.25852 0.26644 0.27102 0.27393 0.28638 0.28684 0.28819 0.29102 0.29607 0.29899 0.30560 0.30927 0.31799 0.34936 0.39484 0.40130 0.41978 0.43563 0.45503 0.46855 0.48288 0.49067 0.49659 0.50927 0.51205 0.51549 0.52609 0.52847 0.53191 0.54837 0.55137 0.55520 0.55743 0.56467 0.57743 0.58390 0.59156 0.60378 0.61874 0.63098 0.64209 0.65860 0.67103 0.68566 0.69137 0.69466 0.70487 0.70729 0.72149 0.74165 0.74386 0.75442 0.79149 0.79773 0.80467 0.82401 0.83037 0.83582 0.84170 0.85562 0.85730 0.86031 0.86326 0.87289 0.88374 0.88995 0.89233 0.89624 0.90946 0.91426 0.92272 0.92496 0.93362 0.94014 0.94969 0.95622 0.96174 0.98179 0.98401 0.99140 1.00757 1.01452 1.01806 1.03161 1.03589 1.03845 1.04571 1.05432 1.05524 1.07060 1.07364 1.07767 1.08941 1.09289 1.09772 1.11077 1.12123 1.12722 1.13316 1.14684 1.16107 1.16700 1.17924 1.17984 1.18441 1.19946 1.20510 1.22116 1.23308 1.23687 1.24289 1.25919 1.28044 1.28479 1.29680 1.30295 1.33077 1.33863 1.35360 1.35912 1.37128 1.39311 1.39490 1.40062 1.40747 1.41851 1.42682 1.43370 1.48269 1.48683 1.49218 1.50612 1.51035 1.52674 1.53655 1.54111 1.55157 1.56183 1.57654 1.57715 1.59818 1.60645 1.61385 1.63795 1.69068 1.70071 1.71456 1.72578 1.76221 1.77176 1.80072 1.80623 1.82972 1.86889 1.87413 1.94846 1.95733 2.02778 2.05169 2.07216 2.07715 2.09375 2.10124 2.12783 2.14267 2.22596 2.23586 2.25404 2.25645 2.28242 2.31424 2.34253 2.37355 2.38533 2.68956 2.70625 2.71624 2.73623 2.74235 2.74603 2.77369 2.78802 2.80896 2.82821 2.83230 2.86861 2.88610 2.89323 2.93386 2.98914 3.00788 3.05007 3.06652 3.11791 3.16043 3.16705 3.18574 3.19287 3.21741 3.22509 3.23102 3.23456 3.26214 3.27373 3.28398 3.30890 3.33385 3.33971 3.34821 3.35334 3.36726 3.38665 3.40043 3.41652 3.42236 3.42473 3.42752 3.43394 3.44159 3.46046 3.46718 3.47173 3.48320 3.48673 3.49310 3.49402 3.50102 3.51434 3.51832 3.52984 3.53568 3.54025 3.58345 3.59120 3.60455 3.62180 3.63963 3.81715 3.83155 3.83801 3.84362 3.87769 3.88053 3.92798 3.99947 4.00583 4.01509 4.02633 4.02889 4.03710 4.04439 4.12421 4.12648 4.14836 4.16155 4.17536 4.18493 4.19434 4.19883 4.20603 4.21504 4.24785 4.28917 4.29923 4.31278 4.33071 4.34258 4.35956 4.37825 4.38391 4.39821 4.40846 4.43712 4.63733 4.64356 4.64698 4.65237 4.66036 4.68968 4.69355 4.80181 4.81647 4.82149 4.83754 4.85727 4.87685 4.88068 4.89895 4.91319 4.92115 4.92384 5.04348 5.04986 5.05202 5.05584 5.05708 5.14637 5.15672 5.16116 5.16569 5.18527 5.19608 5.21536 5.22152 5.22272 5.25996 5.27023 5.27879 5.29040 5.29246 5.31111 5.31627 5.31921 5.33259 5.33612 5.34792 5.35672 5.37124 5.37375 5.39158 5.39587 5.40441 5.41376 5.42249 5.43317 5.43574 5.44995 5.45799 5.46084 5.47441 5.48536 5.48738 5.52244 5.53417 5.53645 5.56184 5.56509 5.57628 5.58169 5.58949 5.59190 5.59506 5.60297 5.61270 5.62524 5.64505 5.64637 5.68557 5.70348 5.72377 5.73056 5.74907 5.76882 5.78035 5.80812 5.82629 5.84541 5.85134 5.86356 5.88385 5.93146 5.95723 5.97030 6.93016 6.95359 6.95900 6.96419 6.98789 7.00461 7.01275 7.01756 7.02221 7.02646 7.03396 7.05865 7.06359 7.07755 7.11674 7.11931 7.12578 7.18980 14.36442 14.37311 14.37741 14.37978 14.38442 14.38707 14.39648 14.39849 14.39940 14.40023 14.40836 14.41261 14.41635 14.42717 14.43287 14.44336 14.45268 14.45728 14.45911 14.46325 14.47367 14.48118 14.48475 14.48871 14.50453 14.51345 14.52428 14.66744 14.67250 14.67974 14.68197 14.68344 14.69513 14.70019 14.70688 14.71643 15.05803 15.05912 15.06034 15.06512 15.06912 15.07859 15.08338 15.08583 15.08838 50.01905 50.02312 50.03199 50.03637 50.04389 50.07367 50.08985 50.09082 50.10702 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 -0.744914 0.439779 0.322486 0.513028 0.483012 0.433419 -0.812582 0.397053 -0.857514 0.422297 0.400721 0.421136 -0.766700 0.298427 -0.827584 0.297093 -0.842297 0.401270 -0.767509 0.316762 0.465650 -0.836648 0.432181 0.397621 -0.761365 0.316096 0.459083 -0.00000 0.1212 2.1625 1.6942 2.7498 -55.1015 -65.7428 -54.7318 2.0552 7.0214 -0.5151 3.4239 -7.2174 3.7936 2.0552 7.0214 -0.5151 -10.8930 41.4193 2.5763 12.9730 57.7987 28.0016 0.9094 -56.0378 -1.1411 -4.2123 -1031.0443 -853.6987 -536.5354 -81.2846 112.7477 70.3194 -2.4003 8.8509 0.3073 -315.8462 -305.0263 -250.2966 -5.7937 0.7014 21.7548 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 30-Sep-2022 0 Single Point 9Agua-solo CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3551137 RMSD=7.260e-09 Dipole=-0.0339393,-0.8894093,0.6149973 Quadrupole=2.4950421,-5.3209578,2.8259157,1.9621354,-5.1186624,-0.1843687 PG=C01 [X(H18O9)] 0 2.5342934823 -1.1745607522 -0.0372597634 0 2.5903971708 -0.1916307149 0.0292816459 0 3.4395593787 -1.5074168448 -0.0496836239 0 -2.6607895448 0.8479048439 -0.0068613957 0 -2.2887395811 -1.2714138537 -0.1351584782 0 -0.2867444164 -1.5975575607 -1.3669713085 0 2.2459171463 1.5477058749 0.1376874218 0 1.6664835869 1.6155953914 -0.6474661389 0 -1.3943983532 2.0322122187 0.0880067216 0 -0.8176412244 1.8592443146 -0.6845013976 0 1.6227447116 1.5109683586 0.8910571512 0 -0.8529122392 1.7591357065 0.856678601 0 -1.6013722169 -1.9806761274 -0.1718590254 0 -2.0767341036 -2.8169035032 -0.248091637 0 -3.3267264621 0.1216429912 -0.0954444178 0 -3.8336175812 0.1406590088 0.7255783918 0 0.4713022948 -1.3352065212 -1.9295435021 0 1.2464378615 -1.3885026508 -1.3351619573 0 0.3842621336 1.389170067 -1.9635480067 0 0.397934571 1.7556473961 -2.855762191 0 0.3767223243 0.4049795441 -2.0596925994 0 0.3964964082 -1.58208404 1.7336781303 0 -0.3347161501 -1.7685402036 1.108528324 0 1.1977461858 -1.5606921896 1.1732965517 0 0.2917514103 1.1159867083 2.114670048 0 0.2907437643 1.3595222435 3.0480919995 0 0.2884120756 0.1277197903 2.0787487583