Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF4 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9783,-2.314,.7347;.9191,-1.5861,1.3813;1.26,-1.8609,-.084;-2.0962,-1.3285,-.2884;-.6392,-2.6887,.4056;1.1535,.1686,3.1237;-.4371,.6338,-2.2917;-.2614,1.4651,-1.8146;2.3372,1.3312,.4047;1.6568,1.966,.1128;-1.1566,.2233,-1.7709;2.2828,.6229,-.2649;-1.5927,-2.8475,.1928;-1.5779,-3.3775,-.6106;-2.3279,-.4041,-.5632;-3.2565,-.4251,-.8139;.7961,.0614,2.2366;1.416,.5455,1.6385;.0708,2.7324,-.4728;-.1294,3.6726,-.5132;-.535,2.3519,.2094;1.7063,-.7153,-1.4123;.915,-.2577,-1.794;2.2521,-.9736,-2.1613;-1.4727,1.4446,1.3313;-1.8568,.7906,.7145;-.7435,.9629,1.7656; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211500/Gau-16737.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211500/" 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 CONF4 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 4 5 6 7 7 7 8 9 9 9 10 11 12 13 15 15 17 17 19 19 21 22 22 25 25 2 3 5 17 22 13 15 13 17 8 11 23 19 10 12 18 19 15 22 14 16 26 18 27 20 21 25 23 24 26 27 0.9753 0.9772 1.6926 1.8604 1.81 1.671 0.9918 0.9897 0.9624 0.9745 0.9785 1.6943 1.8753 0.9752 0.9762 1.7287 1.8563 1.7956 1.8546 0.9626 0.9621 1.8116 0.9881 1.8453 0.9621 0.9885 1.7208 0.9906 0.9621 0.9776 0.9759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 8 8 11 7 10 10 12 9 9 4 4 5 4 4 4 11 11 16 2 2 2 6 6 18 8 8 8 10 10 20 3 3 3 12 12 23 21 21 26 1 1 1 7 7 7 8 9 9 9 10 12 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 5 5 11 23 23 19 12 18 18 19 22 5 14 14 11 16 26 16 26 26 6 18 27 18 27 27 10 20 21 20 21 21 12 23 24 23 24 24 26 27 27 103.1163 103.661 102.4286 103.2889 99.2772 102.1052 163.4887 103.1843 97.9124 97.4733 163.5898 164.84 101.9137 105.3553 104.6475 111.077 106.1026 111.0106 117.515 94.2629 116.6865 119.8624 96.5572 111.7435 105.6888 119.3865 97.4396 95.6262 126.4029 97.1836 126.4786 98.4519 106.12 94.5499 112.2198 122.7715 98.8266 119.9363 106.0921 98.943 98.2338 104.1389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 13 1 7 9 19 7 15 17 1 1 13 1 7 9 19 7 15 17 2 3 4 5 11 18 21 23 26 27 2 3 4 5 11 18 21 23 26 27 17 22 15 13 15 17 25 22 25 25 17 22 15 13 15 17 25 22 25 25 4 4 6 7 1 1 3 5 1 4 4 4 6 7 1 1 3 5 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.4253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.4528 176.601 176.5621 175.0103 175.1688 170.7376 179.2957 175.1009 175.4726 192.6983 168.8015 177.6111 181.4158 170.845 187.4112 180.9024 186.5007 172.4688 191.3263 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 2 2 3 3 3 3 3 5 5 5 2 2 2 5 5 5 8 8 8 23 23 23 8 8 8 11 11 11 10 10 10 12 12 12 5 5 5 14 14 14 11 23 7 7 7 12 18 10 18 9 9 9 9 9 9 4 4 11 11 16 16 2 2 6 6 18 18 8 8 10 10 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 7 7 8 8 8 9 9 9 9 10 10 10 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 15 15 15 15 15 15 22 22 22 22 22 22 17 17 17 17 17 17 15 15 15 15 15 15 8 8 19 19 19 10 10 12 12 19 19 19 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 4 14 4 14 6 18 27 6 18 27 12 23 24 12 23 24 4 16 26 4 16 26 3 12 24 3 12 24 2 6 27 2 6 27 11 16 26 11 16 26 19 19 10 20 21 19 19 22 22 8 20 21 3 23 24 21 27 21 27 21 27 21 26 21 26 21 26 26 27 26 27 26 27 55.5955 164.5277 -50.9314 58.0009 -133.8644 -22.6942 76.211 122.2951 -126.5347 -27.6294 20.5596 -79.2979 150.0394 126.0469 26.1894 -104.4733 -127.9431 107.0552 -14.9286 -27.0973 -152.0991 85.9171 101.223 4.3365 -119.9083 -3.9938 -100.8802 134.875 118.7887 -117.1161 6.6313 14.8583 138.9534 -97.2991 49.7514 179.2483 -52.2453 -58.8549 70.6419 -160.8517 47.343 -57.544 60.8523 -154.5726 -38.4286 48.2373 -51.401 -53.1946 46.7867 -45.7581 169.7066 52.3865 -65.7914 47.5532 161.9539 123.8324 24.4969 10.5567 -88.7787 -112.3908 148.2738 -97.4022 2.0511 112.6826 -147.8641 1.0756 100.529 -8.658 96.4449 -104.5653 0.5377 122.8881 -132.009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 616.2534201464 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= 2.32D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 19 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00225 0.00375 0.00406 0.00565 0.00586 0.00660 0.00707 0.00780 0.00960 0.00995 0.01318 0.01625 0.01769 0.02241 0.02351 0.02621 0.03050 0.03155 0.03415 0.03721 0.03838 0.03952 0.04279 0.04461 0.04703 0.04749 0.04920 0.05158 0.05229 0.05300 0.05471 0.05565 0.05606 0.05730 0.05953 0.06076 0.06182 0.06279 0.06383 0.06554 0.06647 0.06735 0.06845 0.07195 0.07409 0.07474 0.07731 0.08089 0.08213 0.08387 0.09613 0.09812 0.10475 0.12305 0.12630 0.16629 0.39068 0.41158 0.41904 0.46392 0.46821 0.47100 0.48474 0.48732 0.49181 0.49494 0.50695 0.51620 0.52461 0.54940 0.54985 0.55027 0.55042 0.56708 -1.77484631e-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 1.84968 1.85106 3.27896 3.48058 3.43636 3.28145 1.86798 1.86939 1.82365 1.84690 1.85250 3.29910 3.53751 1.84818 1.84956 3.33459 3.49972 3.42579 3.50154 1.82367 1.82369 3.45094 1.86727 3.48661 1.82303 1.86765 3.32568 1.86929 1.82314 1.85147 1.84912 1.80935 1.85799 1.83571 1.81387 1.75817 1.83432 2.88821 1.81091 1.72358 1.73934 2.88160 2.91162 1.76937 1.92455 1.83825 1.95728 1.85383 1.90576 2.10539 1.55913 2.06881 2.12330 1.67167 1.83756 1.85468 2.14788 1.71885 1.61485 2.21199 1.65543 2.25584 1.73780 1.85869 1.59257 1.91787 2.17706 1.70474 2.15127 1.86028 1.76757 1.73022 1.83232 3.06025 3.08471 3.02728 3.08935 3.06793 3.01222 2.93069 3.09787 3.10102 3.12957 3.34390 2.98573 3.09650 3.19940 3.03106 3.31117 3.16426 3.30969 3.03487 3.33506 1.01340 3.01341 -0.88772 1.11230 -2.31784 -0.36518 1.36791 2.08245 -2.24807 -0.51499 0.31675 -1.38677 2.62954 2.22941 0.52589 -1.74098 -2.20771 1.83675 -0.29721 -0.39877 -2.63750 1.51173 1.70610 0.10095 -2.12411 -0.15339 -1.75854 2.29958 2.03527 -2.05202 0.19539 0.20696 2.40285 -1.63292 0.76129 3.12634 -0.89754 -1.16737 1.19768 -2.82620 0.80874 -1.08797 1.09939 -2.64599 -0.64297 0.96112 -0.82374 -0.86276 0.91001 -0.90320 2.86643 0.76097 -1.16608 0.75827 2.77669 2.20535 0.43510 0.24160 -1.52866 -1.92414 2.58879 -1.74702 0.03857 1.94108 -2.55652 -0.04867 1.73691 -0.17242 1.68286 -1.78663 0.06865 2.10795 -2.31995 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -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 -0.00001 -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 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00005 0.00007 0.00015 0.00069 0.00064 -0.00007 -0.00003 -0.00001 -0.00005 -0.00005 0.00015 0.00040 -0.00004 -0.00004 -0.00016 -0.00019 0.00074 -0.00004 -0.00001 -0.00001 0.00041 0.00001 0.00004 -0.00001 0.00001 -0.00010 -0.00007 -0.00001 -0.00002 0.00002 -0.00002 0.00034 0.00002 -0.00004 0.00014 -0.00025 -0.00004 0.00052 0.00027 -0.00009 -0.00019 -0.00033 -0.00071 -0.00025 0.00004 -0.00013 -0.00004 0.00036 0.00020 -0.00015 -0.00023 -0.00027 0.00024 -0.00019 0.00001 0.00036 -0.00012 -0.00034 -0.00049 0.00022 0.00027 0.00055 0.00005 0.00043 -0.00027 -0.00032 0.00009 0.00012 0.00003 -0.00031 -0.00037 -0.00006 0.00021 0.00011 0.00014 0.00028 0.00028 0.00003 -0.00038 0.00010 -0.00007 -0.00002 -0.00018 -0.00060 0.00027 -0.00005 -0.00002 0.00017 -0.00035 0.00022 0.00040 -0.00073 -0.00031 -0.00081 -0.00046 -0.00096 0.00012 0.00024 0.00017 -0.00002 0.00009 0.00003 -0.00020 -0.00036 0.00009 0.00009 -0.00008 0.00037 -0.00023 -0.00023 0.00011 -0.00013 -0.00012 0.00022 0.00029 -0.00013 -0.00028 0.00037 -0.00005 -0.00020 -0.00022 -0.00036 -0.00004 -0.00077 -0.00091 -0.00059 0.00006 0.00020 0.00006 0.00039 0.00053 0.00039 -0.00096 -0.00072 0.00102 0.00044 0.00049 0.00111 0.00103 0.00105 0.00142 -0.00123 -0.00019 -0.00103 -0.00092 -0.00113 -0.00097 0.00020 0.00064 0.00032 0.00075 0.00017 0.00061 -0.00025 -0.00056 0.00022 -0.00010 0.00001 -0.00030 -0.00018 -0.00039 0.00015 -0.00007 -0.00052 -0.00073 -0.00001 0.00001 -0.00020 0.00001 -0.00025 -0.00014 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00026 -0.00035 0.00002 0.00000 -0.00017 -0.00036 -0.00023 -0.00015 -0.00000 -0.00000 -0.00030 0.00001 -0.00040 -0.00000 -0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00008 -0.00006 0.00004 0.00003 -0.00024 0.00002 -0.00006 -0.00010 0.00009 -0.00000 0.00004 0.00013 0.00006 -0.00004 0.00001 -0.00002 -0.00004 0.00006 -0.00007 0.00005 -0.00009 -0.00004 0.00007 0.00002 -0.00000 0.00006 -0.00002 -0.00004 -0.00007 0.00003 0.00009 0.00001 -0.00016 0.00003 0.00003 -0.00000 0.00008 0.00001 0.00018 -0.00013 0.00003 -0.00011 -0.00000 0.00004 -0.00020 0.00016 -0.00007 0.00001 0.00014 0.00009 -0.00008 0.00011 0.00019 -0.00005 0.00001 0.00014 -0.00005 0.00003 0.00006 -0.00014 0.00001 -0.00007 -0.00000 -0.00005 0.00001 -0.00008 -0.00012 -0.00007 0.00000 -0.00003 0.00001 0.00010 0.00014 0.00010 0.00021 0.00024 0.00021 0.00016 0.00016 0.00012 0.00020 0.00020 0.00015 -0.00020 -0.00002 -0.00007 -0.00020 -0.00002 -0.00007 0.00018 0.00003 0.00010 0.00024 0.00009 0.00017 0.00004 0.00009 0.00013 0.00001 0.00005 0.00010 -0.00035 -0.00011 0.00020 0.00017 0.00011 0.00028 0.00023 -0.00005 -0.00014 -0.00033 -0.00027 -0.00040 -0.00004 -0.00004 0.00001 -0.00013 -0.00003 -0.00010 0.00000 -0.00011 -0.00001 -0.00011 0.00005 -0.00004 0.00011 -0.00013 0.00002 0.00018 0.00021 0.00021 0.00024 0.00010 0.00013 -0.00001 -0.00003 -0.00013 0.00016 0.00043 0.00050 -0.00006 -0.00001 -0.00001 -0.00003 -0.00004 -0.00011 0.00006 -0.00001 -0.00004 -0.00034 -0.00055 0.00050 -0.00020 -0.00001 -0.00001 0.00011 0.00002 -0.00035 -0.00001 0.00000 -0.00013 -0.00004 -0.00001 -0.00002 0.00003 -0.00002 0.00042 -0.00004 -0.00000 0.00017 -0.00050 -0.00002 0.00046 0.00017 -0.00000 -0.00020 -0.00028 -0.00058 -0.00019 0.00001 -0.00012 -0.00006 0.00033 0.00026 -0.00022 -0.00018 -0.00036 0.00019 -0.00011 0.00004 0.00036 -0.00006 -0.00036 -0.00053 0.00015 0.00030 0.00064 0.00006 0.00026 -0.00024 -0.00028 0.00009 0.00020 0.00004 -0.00014 -0.00050 -0.00003 0.00010 0.00010 0.00017 0.00009 0.00044 -0.00005 -0.00038 0.00025 0.00002 -0.00010 -0.00008 -0.00041 0.00022 -0.00004 0.00012 0.00012 -0.00032 0.00028 0.00025 -0.00072 -0.00037 -0.00081 -0.00051 -0.00095 0.00004 0.00012 0.00010 -0.00002 0.00006 0.00004 -0.00009 -0.00022 0.00019 0.00029 0.00016 0.00058 -0.00007 -0.00006 0.00023 0.00007 0.00008 0.00037 0.00008 -0.00015 -0.00035 0.00016 -0.00007 -0.00027 -0.00005 -0.00033 0.00006 -0.00053 -0.00082 -0.00042 0.00010 0.00028 0.00019 0.00040 0.00058 0.00048 -0.00131 -0.00083 0.00122 0.00061 0.00060 0.00140 0.00126 0.00100 0.00128 -0.00156 -0.00046 -0.00143 -0.00097 -0.00116 -0.00096 0.00007 0.00061 0.00022 0.00075 0.00007 0.00060 -0.00035 -0.00052 0.00017 0.00001 -0.00012 -0.00028 0.00000 -0.00018 0.00036 0.00017 -0.00041 -0.00060 1.84967 1.85102 3.27883 3.48074 3.43679 3.28195 1.86792 1.86938 1.82364 1.84687 1.85246 3.29899 3.53756 1.84816 1.84952 3.33425 3.49917 3.42629 3.50134 1.82365 1.82368 3.45105 1.86729 3.48625 1.82301 1.86765 3.32555 1.86925 1.82313 1.85146 1.84914 1.80934 1.85841 1.83567 1.81386 1.75834 1.83382 2.88819 1.81137 1.72375 1.73934 2.88140 2.91134 1.76880 1.92435 1.83825 1.95717 1.85377 1.90609 2.10565 1.55891 2.06863 2.12294 1.67186 1.83745 1.85472 2.14824 1.71878 1.61449 2.21146 1.65558 2.25614 1.73844 1.85875 1.59283 1.91763 2.17678 1.70483 2.15147 1.86031 1.76743 1.72973 1.83229 3.06035 3.08481 3.02745 3.08944 3.06837 3.01218 2.93031 3.09812 3.10103 3.12947 3.34382 2.98532 3.09671 3.19936 3.03118 3.31129 3.16394 3.30997 3.03512 3.33434 1.01303 3.01260 -0.88823 1.11135 -2.31779 -0.36506 1.36801 2.08243 -2.24802 -0.51496 0.31666 -1.38699 2.62973 2.22970 0.52606 -1.74040 -2.20778 1.83668 -0.29698 -0.39870 -2.63742 1.51210 1.70619 0.10080 -2.12446 -0.15323 -1.75862 2.29931 2.03523 -2.05235 0.19545 0.20643 2.40203 -1.63335 0.76139 3.12663 -0.89735 -1.16698 1.19826 -2.82572 0.80743 -1.08879 1.10061 -2.64538 -0.64237 0.96252 -0.82249 -0.86175 0.91129 -0.90476 2.86597 0.75954 -1.16705 0.75710 2.77574 2.20543 0.43570 0.24181 -1.52791 -1.92407 2.58939 -1.74737 0.03805 1.94125 -2.55651 -0.04879 1.73663 -0.17242 1.68268 -1.78627 0.06883 2.10754 -2.32055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.001244 0.000308 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.870666e-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 2 3 4 4 5 6 7 7 7 8 9 9 9 10 11 12 13 15 15 17 17 19 19 21 22 22 25 25 2 3 5 17 22 13 15 13 17 8 11 23 19 10 12 18 19 15 22 14 16 26 18 27 20 21 25 23 24 26 27 0.9788 0.9795 1.7351 1.8418 1.8184 1.7365 0.9885 0.9892 0.965 0.9773 0.9803 1.7458 1.872 0.978 0.9787 1.7646 1.852 1.8128 1.8529 0.965 0.9651 1.8262 0.9881 1.845 0.9647 0.9883 1.7599 0.9892 0.9648 0.9798 0.9785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 8 8 11 7 10 10 12 9 9 4 4 5 4 4 4 11 11 16 2 2 2 6 6 18 8 8 8 10 10 20 3 3 3 12 12 23 21 21 26 1 1 1 7 7 7 8 9 9 9 10 12 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 5 5 11 23 23 19 12 18 18 19 22 5 14 14 11 16 26 16 26 26 6 18 27 18 27 27 10 20 21 20 21 21 12 23 24 23 24 24 26 27 27 103.6683 106.4551 105.1784 103.9269 100.7358 105.0987 165.4824 103.7575 98.7539 99.6569 165.1034 166.8235 101.3775 110.2684 105.3237 112.144 106.2165 109.1922 120.6297 89.3314 118.534 121.6559 95.7798 105.2847 106.2653 123.0642 98.4826 92.524 126.7377 94.8489 129.2502 99.5684 106.4949 91.2475 109.8857 124.7364 97.6744 123.2585 106.586 101.2743 99.1346 104.9842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 13 1 7 9 19 7 15 17 1 1 13 1 7 9 19 7 15 2 3 4 5 11 18 21 23 26 27 2 3 4 5 11 18 21 23 26 17 22 15 13 15 17 25 22 25 25 17 22 15 13 15 17 25 22 25 4 4 6 7 1 1 3 5 1 4 4 4 6 7 1 1 3 5 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.3393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.7408 173.4501 177.0066 175.7792 172.5878 167.9161 177.495 177.6751 179.3113 191.5913 171.0699 177.4161 183.3119 173.6668 189.7161 181.2986 189.6312 173.885 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2 2 3 3 3 3 3 5 5 5 2 2 2 5 5 5 8 8 8 23 23 23 8 8 8 11 11 11 10 10 10 12 12 12 5 5 5 14 14 14 11 23 7 7 7 12 18 10 18 9 9 9 9 9 9 4 4 11 11 16 16 2 2 6 6 18 18 8 8 10 10 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 7 7 8 8 8 9 9 9 9 10 10 10 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 15 15 15 15 15 15 22 22 22 22 22 22 17 17 17 17 17 17 15 15 15 15 15 15 8 8 19 19 19 10 10 12 12 19 19 19 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 4 14 4 14 6 18 27 6 18 27 12 23 24 12 23 24 4 16 26 4 16 26 3 12 24 3 12 24 2 6 27 2 6 27 11 16 26 11 16 26 19 19 10 20 21 19 19 22 22 8 20 21 3 23 24 21 27 21 27 21 27 21 26 21 26 21 26 26 27 26 27 26 58.0634 172.6558 -50.8625 63.7299 -132.8023 -20.9232 78.3752 119.3157 -128.8052 -29.5068 18.1484 -79.4559 150.6616 127.7358 30.1314 -99.7511 -126.4925 105.2378 -17.0288 -22.8481 -151.1177 86.6157 97.7525 5.784 -121.7027 -8.7887 -100.7572 131.7562 116.6125 -117.5722 11.1951 11.8578 137.673 -93.5596 43.6187 179.1263 -51.4251 -66.8856 68.622 -161.9295 46.3373 -62.3358 62.9905 -151.6041 -36.8394 55.0682 -47.1971 -49.4323 52.1397 -51.7497 164.2341 43.6001 -66.8116 43.4456 159.0928 126.3574 24.9291 13.8424 -87.5859 -110.245 148.3268 -100.0967 2.2099 111.2155 -146.478 -2.7888 99.5177 -9.8791 96.4207 -102.3661 3.9336 120.7768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0264446244 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:.9783,-2.314,.7347;.9191,-1.5862,1.3813;1.26,-1.8609,-.084;-2.0962,-1.3285,-.2884;-.6392,-2.6887,.4056;1.1535,.1686,3.1237;-.4371,.6338,-2.2917;-.2614,1.4651,-1.8146;2.3372,1.3312,.4047;1.6568,1.966,.1128;-1.1566,.2233,-1.7709;2.2828,.6229,-.2649;-1.5927,-2.8475,.1928;-1.5779,-3.3775,-.6106;-2.3279,-.4041,-.5632;-3.2565,-.4251,-.8139;.7961,.0614,2.2366;1.416,.5456,1.6385;.0708,2.7324,-.4728;-.1294,3.6726,-.5132;-.535,2.3519,.2094;1.7063,-.7153,-1.4123;.915,-.2577,-1.794;2.2521,-.9736,-2.1613;-1.4727,1.4445,1.3313;-1.8568,.7906,.7145;-.7435,.9629,1.7656; 0.000000 0.975343 0.000000 0.977174 1.529289 0.000000 3.386797 3.456376 3.404315 0.000000 1.692627 2.143848 2.128804 2.110620 0.000000 3.449828 2.483987 3.797338 4.944178 4.332050 0.000000 4.455529 4.500923 3.738679 3.258308 4.284310 5.663331 0.000000 4.724106 4.573557 4.046257 3.674236 4.725059 5.298099 0.974471 0.000000 3.904229 3.387583 3.404264 5.216297 5.001894 3.185266 3.931102 3.419927 0.000000 4.377803 3.843287 3.852457 5.009982 5.198435 3.542533 3.455539 2.765010 0.975212 0.000000 4.156156 4.185591 3.609668 2.342811 3.672150 5.412702 0.978502 1.531475 4.262342 3.807991 0.000000 3.365426 3.073971 2.692249 4.794174 4.467021 3.600591 3.392008 3.095771 0.976223 1.529161 3.775877 0.000000 2.681040 3.051622 3.031089 1.671023 0.989728 5.022778 4.430281 4.939647 5.740211 5.808153 3.670953 5.222246 0.000000 3.078104 3.662158 3.260478 2.137955 1.545325 5.829268 4.496468 5.160784 6.207304 6.288029 3.806525 5.570214 0.962617 0.000000 4.032735 3.965022 3.901916 0.991826 3.001627 5.103110 2.764091 3.054552 5.070634 4.685324 1.795588 4.733081 2.661217 3.066912 0.000000 4.888724 4.858278 4.795138 1.561620 3.669016 5.941855 3.354763 3.680327 5.988251 5.542264 2.397063 5.664222 3.106421 3.402384 0.962089 0.000000 2.816227 1.860381 3.048860 4.083290 3.602223 0.962396 4.728010 4.415993 2.709846 2.979735 4.460915 2.963580 4.283069 5.056503 4.220807 5.095698 0.000000 3.030733 2.203902 2.963530 4.422746 4.025484 1.554617 4.346056 3.947540 1.728652 2.098429 4.283263 2.092900 4.759665 5.423273 4.445897 5.365494 0.988097 0.000000 5.267600 4.775690 4.760696 4.606632 5.537548 4.547553 2.823239 1.875335 2.805342 1.856294 3.080173 3.063692 5.860463 6.329952 3.949640 4.599672 3.873154 3.324067 0.000000 6.214724 5.687043 5.721382 5.378624 6.447485 5.210635 3.534392 2.565913 3.522581 2.548513 3.812424 3.896253 6.719383 7.197989 4.631960 5.163303 4.632346 4.098314 0.962072 0.000000 4.933167 4.358426 4.588664 4.028704 5.045503 4.013875 3.035928 2.226577 3.054420 2.227636 2.973033 3.339793 5.305837 5.880966 3.377393 4.020579 3.335862 3.018533 0.988501 1.559107 0.000000 2.774067 3.030200 1.810003 4.012261 3.563769 4.654262 2.680933 2.964420 2.808473 3.085024 3.034101 1.854595 4.243321 4.303026 4.134310 5.007184 3.840040 3.313803 3.929899 4.840585 4.130450 0.000000 3.259812 3.441949 2.369249 3.532785 3.628109 4.941913 1.694289 2.086274 3.062947 3.021760 2.126832 2.232603 4.116105 4.165061 3.471674 4.288360 4.044942 3.560657 3.376284 4.263622 3.595279 0.990560 0.000000 3.436021 3.834329 2.467179 4.747781 4.229675 5.517518 3.135627 3.519234 3.450160 3.763878 3.633738 2.479122 4.882170 4.780411 4.884107 5.697471 4.746842 4.176774 4.619902 5.474880 4.944351 0.962105 1.560506 0.000000 4.526540 3.861124 4.516273 3.271438 4.316921 3.426018 3.854364 3.371090 3.922568 3.398577 3.348930 4.162487 4.442057 5.199456 2.781762 3.358496 2.807168 3.040853 2.701030 3.189123 1.720803 4.722072 4.285574 5.649734 0.000000 4.204404 3.714802 4.169312 2.356707 3.699229 3.905579 3.328319 3.065385 4.240069 3.753565 2.643792 4.257203 3.684801 4.382614 1.811603 2.402716 3.144349 3.409571 2.982586 3.577233 2.107082 4.414410 3.882610 5.316587 0.977564 0.000000 3.842502 3.067473 3.925378 3.361450 3.898054 2.464545 4.082118 3.647203 3.387937 3.082074 3.636554 3.660111 4.208719 5.018098 3.130863 3.859461 1.845251 2.203055 2.967224 3.593343 2.096299 4.349279 4.112267 5.305043 0.975869 1.540784 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:1.7578,-1.9311,-.0663;1.1237,-1.8266,-.7999;1.215,-1.744,.7244;2.033,1.4435,-.1474;2.7286,-.5489,-.1771;-.549,-1.9637,-2.6312;-.4601,1.366,1.9491;-1.2845,1.3588,1.4296;-2.1342,-1.6829,.1174;-2.458,-.7631,.1009;.209,1.6738,1.3048;-1.474,-1.6737,.8365;3.2432,.2946,-.2338;3.7097,.352,.6063;1.2676,2.0717,-.0899;1.645,2.956,-.1234;-.3278,-1.4005,-1.8828;-1.0272,-1.5691,-1.2055;-2.5546,1.0905,.0763;-3.3423,1.6201,-.0807;-1.9545,1.2571,-.6913;-.0394,-1.2817,1.9446;-.1585,-.3002,2.006;-.0295,-1.6063,2.8502;-.7313,1.3775,-1.8957;.0087,1.6768,-1.3314;-.5647,.4243,-2.0215; 0.8099677 0.6631201 0.5972467 -19.12622 -19.12519 -19.12503 -19.12498 -19.12187 -19.11601 -19.11527 -19.11466 -19.11362 -1.02987 -1.02164 -1.01813 -1.01759 -1.00906 -1.00397 -1.00021 -0.99493 -0.99061 -0.53999 -0.53829 -0.53714 -0.53610 -0.52958 -0.52559 -0.52457 -0.52328 -0.51972 -0.44588 -0.43332 -0.41737 -0.41367 -0.40503 -0.39030 -0.38883 -0.38478 -0.36451 -0.32809 -0.32654 -0.32577 -0.32506 -0.32168 -0.31896 -0.31839 -0.31599 -0.31537 0.00597 0.04206 0.04919 0.05196 0.07523 0.09154 0.09552 0.10041 0.10444 0.11769 0.12652 0.13478 0.14025 0.14109 0.14893 0.15250 0.15857 0.17141 0.17907 0.18834 0.19484 0.19884 0.20281 0.20767 0.21883 0.21978 0.22623 0.23734 0.23849 0.24697 0.25037 0.25517 0.25871 0.26274 0.27060 0.27612 0.28317 0.28719 0.28842 0.29560 0.30021 0.30544 0.31050 0.31251 0.33084 0.35129 0.37714 0.43256 0.45511 0.46113 0.46507 0.47526 0.49647 0.50001 0.50734 0.52789 0.53919 0.55253 0.55624 0.55987 0.57150 0.58478 0.58889 0.59208 0.60140 0.61918 0.63562 0.64987 0.65929 0.66820 0.68229 0.68766 0.93071 0.93821 0.95768 0.97017 0.97525 0.97794 0.98882 0.99517 1.01051 1.02313 1.03662 1.04383 1.05019 1.05789 1.06120 1.07132 1.08029 1.08518 1.08713 1.09209 1.11730 1.12419 1.12497 1.13488 1.14157 1.14963 1.18836 1.20596 1.21611 1.24034 1.27218 1.27704 1.28881 1.29782 1.30684 1.32243 1.32971 1.33908 1.35845 1.37430 1.38701 1.39921 1.41151 1.43354 1.43798 1.44329 1.45772 1.49058 1.49784 1.50717 1.51725 1.53560 1.55210 1.56786 1.58565 1.60172 1.61003 1.61630 1.63448 1.65096 1.65343 1.67923 1.70600 1.72406 1.74619 1.76576 1.78833 1.79532 1.81399 1.82451 1.83844 1.86848 2.02019 2.04517 2.05043 2.05615 2.06526 2.21366 2.24453 2.26861 2.29717 2.30123 2.32199 2.32986 2.33959 2.36303 2.42411 2.44201 2.47374 2.48753 2.53854 2.57140 2.57998 2.59914 2.64025 2.69261 2.70152 2.70872 2.72361 2.73494 2.74081 2.78567 2.80489 2.80938 2.82902 2.84082 2.85323 2.87555 3.07032 3.07666 3.08147 3.08886 3.09781 3.10376 3.11497 3.11708 3.12651 3.13604 3.14471 3.15570 3.16123 3.16585 3.17291 3.17608 3.18675 3.20859 3.29455 3.30407 3.31686 3.32900 3.33215 3.35410 3.37015 3.38010 3.40340 3.67054 3.67758 3.70268 3.71156 3.72338 3.74392 3.75145 3.75806 3.77020 3.91299 3.91591 3.92675 3.93263 3.93613 3.95227 3.95376 3.96750 3.97480 5.00454 5.02072 5.02645 5.02945 5.03101 5.03768 5.04610 5.06851 5.07091 5.38936 5.41011 5.44030 5.44522 5.45615 5.46992 5.49192 5.50718 5.51368 5.67060 5.67165 5.68499 5.68745 5.69182 5.70309 5.72129 5.72346 5.75798 49.88590 49.91562 49.91841 49.92800 49.93864 49.94226 49.94325 49.95149 49.98447 1-A. -0.3284 2.1567 1.7875 2.8204 -60.5211 -61.0892 -59.6530 3.0611 9.3933 1.1912 -0.1000 -0.6681 0.7681 3.0611 9.3933 1.1912 -21.9577 44.6373 9.4511 7.7006 57.7955 24.0387 3.7523 -57.7161 -6.2267 -3.4238 -1090.4066 -811.2615 -607.9070 -71.1073 125.4314 63.5856 8.6397 16.1609 -1.5044 -341.6042 -306.6692 -237.9367 12.4213 10.1298 29.0058 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:.9554,-2.2374,.7337;.9066,-1.5085,1.3852;1.2701,-1.7972,-.0829;-2.1948,-1.3523,-.3463;-.6811,-2.7049,.3958;1.1892,.1843,3.1863;-.4306,.6733,-2.2449;-.2441,1.4977,-1.7543;2.3486,1.3273,.3715;1.6668,1.9656,.0812;-1.1649,.261,-1.743;2.2937,.6101,-.2922;-1.6338,-2.8979,.2121;-1.6298,-3.5342,-.5134;-2.4106,-.4274,-.6202;-3.3444,-.4292,-.8635;.8362,.0926,2.2928;1.4622,.5722,1.6973;.0917,2.7882,-.4404;-.1193,3.7284,-.4878;-.5265,2.395,.2229;1.7736,-.7274,-1.4644;.9816,-.271,-1.8425;2.3106,-1.0128,-2.2133;-1.4649,1.3739,1.3064;-1.8494,.7291,.6769;-.7315,.8951,1.7427; 0.000000 0.978808 0.000000 0.979537 1.539701 0.000000 3.445750 3.555445 3.503284 0.000000 1.735149 2.220582 2.204598 2.161400 0.000000 3.454605 2.487840 3.823631 5.127571 4.430826 0.000000 4.389093 4.441335 3.697284 3.289387 4.295142 5.688577 0.000000 4.645367 4.496427 3.992906 3.729647 4.740906 5.309273 0.977338 0.000000 3.844357 3.338982 3.336522 5.323374 5.043668 3.251664 3.872602 3.357128 0.000000 4.312380 3.787855 3.787220 5.109161 5.236932 3.611485 3.388137 2.690615 0.978014 0.000000 4.107472 4.148260 3.594680 2.369488 3.688582 5.463125 0.980301 1.541872 4.237091 3.775159 0.000000 3.309308 3.037470 2.624271 4.899081 4.506915 3.674345 3.352424 3.060451 0.978745 1.539393 3.766806 0.000000 2.722491 3.124087 3.119455 1.736466 0.989238 5.129785 4.498613 5.011896 5.808352 5.879151 3.744473 5.290129 0.000000 3.149626 3.760510 3.407634 2.260012 1.553860 5.954977 4.705185 5.364700 6.343902 6.439632 4.016425 5.711233 0.965043 0.000000 4.054438 4.024175 3.963919 0.988494 3.034913 5.274624 2.787719 3.112160 5.168370 4.779462 1.812849 4.828492 2.720214 3.205206 0.000000 4.930374 4.928777 4.875950 1.562454 3.722659 6.109936 3.407961 3.757449 6.084525 5.633859 2.449580 5.761557 3.190229 3.564161 0.965053 0.000000 2.806054 1.841845 3.066539 4.270814 3.705000 0.965034 4.746817 4.418165 2.739178 3.014857 4.507854 3.012368 4.401498 5.206720 4.392879 5.264266 0.000000 3.013121 2.176080 2.969853 4.610166 4.126357 1.562634 4.374197 3.960009 1.764588 2.143731 4.339862 2.156651 4.881797 5.595527 4.622556 5.537531 0.988117 0.000000 5.232649 4.739063 4.747916 4.730854 5.609907 4.597580 2.828729 1.871968 2.808392 1.851971 3.108458 3.100824 5.977842 6.552982 4.078422 4.726302 3.910365 3.370317 0.000000 6.183569 5.655554 5.711964 5.490110 6.517951 5.269825 3.538066 2.568135 3.548778 2.573178 3.832958 3.947719 6.833055 7.418024 4.747383 5.275273 4.675797 4.151774 0.964704 0.000000 4.890292 4.317601 4.571167 4.141184 5.105153 4.075808 3.010507 2.189476 3.070503 2.239433 2.970880 3.377068 5.407424 6.075702 3.496570 4.134875 3.382622 3.074288 0.988317 1.564877 0.000000 2.789448 3.079285 1.818441 4.170020 3.660157 4.775054 2.725686 3.017689 2.814765 3.106772 3.112765 1.852933 4.374026 4.512863 4.279031 5.161819 3.958238 3.432532 4.029466 4.938662 4.229205 0.000000 3.240962 3.457603 2.347105 3.673905 3.701183 5.053589 1.745807 2.153766 3.053706 3.028562 2.213689 2.213908 4.238190 4.385712 3.609087 4.438269 4.153805 3.670457 3.480877 4.363737 3.694246 0.989184 0.000000 3.467113 3.894384 2.497353 4.888760 4.315234 5.643227 3.218408 3.611172 3.486993 3.814439 3.731360 2.514930 4.999449 4.977351 5.017035 5.843145 4.868378 4.304100 4.744965 5.600083 5.059371 0.964763 1.566553 0.000000 4.384856 3.733436 4.412090 3.270605 4.252130 3.463122 3.764629 3.297481 3.926677 3.414528 3.260048 4.155258 4.412979 5.237240 2.801935 3.390117 2.812398 3.059934 2.733976 3.251644 1.759875 4.751919 4.313576 5.686804 0.000000 4.082917 3.620009 4.085512 2.344954 3.638255 3.978331 3.248560 3.013033 4.251420 3.774641 2.558126 4.256665 3.663034 4.431831 1.826157 2.439231 3.198260 3.468805 3.042404 3.653125 2.175154 4.453443 3.919527 5.356693 0.979758 0.000000 3.698035 2.930564 3.819328 3.399394 3.844006 2.505646 4.005002 3.581779 3.399069 3.107819 3.569309 3.657001 4.188442 5.051247 3.186088 3.920909 1.845032 2.217739 3.004575 3.657489 2.145090 4.380966 4.140981 5.342673 0.978511 1.553435 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:1.5665,-1.9964,-.0729;.9456,-1.8544,-.8162;1.0236,-1.8105,.7209;2.1982,1.3909,-.0814;2.723,-.7048,-.145;-.6734,-1.952,-2.7026;-.4259,1.3791,1.902;-1.2403,1.4153,1.363;-2.2454,-1.5339,.113;-2.5072,-.5917,.0956;.2797,1.6612,1.2827;-1.5879,-1.5795,.8366;3.3257,.0767,-.2114;3.8838,.036,.5748;1.4695,2.0566,-.0266;1.893,2.9232,-.0609;-.4401,-1.4044,-1.943;-1.1573,-1.5359,-1.2762;-2.5298,1.2583,.0151;-3.272,1.8533,-.1455;-1.8923,1.3983,-.7271;-.1715,-1.3327,2.0055;-.2221,-.3468,2.068;-.1683,-1.6663,2.9107;-.5461,1.4048,-1.8606;.1969,1.6576,-1.2741;-.4483,.44,-1.9912; 0.7994159 0.6496636 0.5845406 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= 2.52D-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 -1.29215240e-01 8.48526897e-01 7.03253550e-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 0.000424743 -0.002723287 0.000978420 0.000044739 0.002521746 0.002275765 0.001255838 0.001509001 -0.002384354 -0.000253202 -0.000053671 0.000172293 0.001391516 -0.000025816 0.000508861 0.000739896 -0.000000937 0.002742682 0.000229121 -0.000225967 -0.002514264 0.000721098 0.002819642 0.001407580 0.002024383 0.000402030 0.001315897 -0.002005003 0.002221658 -0.001085912 -0.002220878 -0.001101513 0.001577620 -0.000030521 -0.002439913 -0.001773317 -0.001666115 -0.000767210 0.001450074 -0.000590134 -0.002282289 -0.002048725 0.001153348 0.001956389 -0.000142713 -0.002982103 -0.000036943 -0.000754443 -0.002104965 -0.001186890 -0.000664500 0.001043795 0.000559709 -0.000259750 0.002080151 -0.001216491 -0.001300583 -0.000344777 0.002781268 -0.000462388 -0.000950112 0.000020527 0.000767607 0.000969932 -0.000486554 0.002272750 -0.000409161 0.000224510 -0.000868289 0.001788306 -0.001003248 -0.001950103 -0.001317938 0.002173053 0.001028826 -0.001242883 -0.002037439 -0.001929504 0.002250927 -0.001601366 0.001640467 0.002982103 0.001523424 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.330597935302 -688.330598697386 -0.000000762084 -688.330598683437 0.000000013949 -688.330598714107 -0.000000030670 -688.330598714272 -0.000000000165 -688.330598714292 -0.000000000020 -688.330598714 6 6.859658311669e+02 -2.850178729458e+03 8.645703215814e+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) PT6553.300S Sat Oct 1 12:55:09 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 -0.710743 0.347421 0.371769 0.456360 0.433731 0.338827 -0.719398 0.364133 -0.715961 0.371428 0.382694 0.368128 -0.765694 0.316245 -0.796737 0.339216 -0.759482 0.406510 -0.782932 0.349694 0.410808 -0.775778 0.410209 0.340853 -0.747720 0.385874 0.380546 -0.00000 -19.12843 -19.12808 -19.12764 -19.12724 -19.12222 -19.11568 -19.11511 -19.11381 -19.11379 -1.02803 -1.02025 -1.01723 -1.01713 -1.00854 -1.00177 -0.99912 -0.99435 -0.99040 -0.54199 -0.53944 -0.53890 -0.53828 -0.52850 -0.52514 -0.52338 -0.52216 -0.51946 -0.44474 -0.43103 -0.41515 -0.41292 -0.40288 -0.38831 -0.38672 -0.38398 -0.36402 -0.32913 -0.32786 -0.32702 -0.32631 -0.32232 -0.31906 -0.31787 -0.31580 -0.31500 0.00496 0.04091 0.04806 0.05065 0.07322 0.09071 0.09491 0.10133 0.10420 0.11655 0.12297 0.13443 0.13958 0.14087 0.14919 0.15326 0.15720 0.17059 0.17507 0.18759 0.19513 0.19752 0.20101 0.20591 0.21621 0.21846 0.22459 0.23612 0.23858 0.24767 0.24896 0.25421 0.25727 0.25918 0.26832 0.27018 0.28121 0.28312 0.28482 0.29133 0.29281 0.29551 0.30359 0.30602 0.32742 0.33869 0.37054 0.42206 0.44854 0.45746 0.46758 0.47221 0.49184 0.49571 0.50799 0.52852 0.53696 0.55148 0.55560 0.56517 0.57782 0.58321 0.59130 0.59766 0.60221 0.61923 0.63140 0.64508 0.64982 0.66688 0.67181 0.68546 0.93322 0.94084 0.95971 0.97142 0.97884 0.98276 0.99143 0.99744 1.00681 1.02351 1.03659 1.04339 1.04760 1.05498 1.06000 1.06553 1.07123 1.08023 1.08328 1.08634 1.10913 1.11185 1.11697 1.12337 1.13953 1.14698 1.17018 1.21380 1.22444 1.25060 1.27184 1.28080 1.28665 1.29900 1.31487 1.32007 1.32689 1.33973 1.34382 1.36679 1.37710 1.39392 1.40281 1.41502 1.42842 1.43913 1.44996 1.48261 1.48667 1.49959 1.50499 1.53144 1.54957 1.56982 1.58366 1.59533 1.60546 1.61895 1.62573 1.64602 1.65791 1.68461 1.70629 1.72822 1.74666 1.76872 1.79039 1.79209 1.81567 1.82353 1.83146 1.86009 2.02320 2.04055 2.04758 2.05277 2.05964 2.19046 2.22221 2.23524 2.27292 2.30995 2.32737 2.33395 2.34759 2.36135 2.39984 2.40805 2.44072 2.45609 2.52856 2.55280 2.56548 2.57854 2.60174 2.67260 2.68381 2.69621 2.70610 2.72803 2.73905 2.76861 2.78152 2.80578 2.80800 2.83217 2.84503 2.86825 3.06846 3.07266 3.08065 3.08667 3.09576 3.10131 3.11316 3.11675 3.12372 3.12857 3.14575 3.15103 3.15465 3.16374 3.16934 3.17295 3.18255 3.20607 3.29422 3.30360 3.31450 3.32242 3.32621 3.34826 3.36284 3.36802 3.39708 3.67870 3.68356 3.70926 3.71400 3.72224 3.73339 3.73813 3.74875 3.76006 3.90606 3.91115 3.91849 3.92718 3.92896 3.94617 3.94887 3.95800 3.96400 5.00221 5.01575 5.02034 5.02235 5.02896 5.03428 5.04090 5.05774 5.07349 5.36647 5.39530 5.42720 5.42992 5.44743 5.46380 5.47621 5.49121 5.51497 5.65530 5.65990 5.66724 5.67542 5.67843 5.68992 5.72169 5.73159 5.77283 49.87713 49.91459 49.91711 49.92416 49.92855 49.93144 49.93723 49.94645 49.97455 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 -0.731190 0.358888 0.375981 0.435373 0.424166 0.345180 -0.730175 0.364370 -0.725250 0.373520 0.386309 0.370901 -0.757372 0.319222 -0.779583 0.343907 -0.754760 0.397343 -0.774293 0.356796 0.400863 -0.769418 0.401652 0.349916 -0.760781 0.391470 0.386964 -0.00000 -9.67832030e-03 8.31014077e-01 6.82386271e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0246 2.1122 1.7345 2.7332 -58.3606 -60.3088 -58.7288 2.3077 10.1163 0.3546 0.7722 -1.1761 0.4040 2.3077 10.1163 0.3546 -0.6568 44.5373 10.5999 3.7465 59.5002 23.0248 -1.5352 -59.3359 -5.9330 -4.3500 -1085.5548 -821.8866 -592.3341 -85.9500 137.4153 66.3867 6.9618 19.7535 -2.7327 -319.5306 -309.6889 -237.4115 0.8733 14.8880 29.3088 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3305987 6.335E-9 1.455E-5 -1.2288757,1.0379644,0.1909113,0.1874632,3.3555614,6.8968814 C01 [X(H18O9)] -0.5039204 0.2578371 -0.914283 -0.000008510 0.000012328 0.000013434 0.000018780 -0.000009360 0.000001431 -0.000001041 0.000000504 0.000001223 -0.000003742 0.000013207 -0.000009665 0.000006639 -0.000004441 -0.000005344 0.000000072 -0.000010505 -0.000007122 -0.000024146 0.000022561 -0.000002047 0.000030643 0.000004610 -0.000004809 -0.000029148 -0.000011354 0.000016197 -0.000006866 0.000018095 -0.000044754 0.000027833 -0.000020059 0.000011988 0.000012478 -0.000006427 0.000007305 0.000007003 -0.000009290 0.000001887 0.000009736 0.000001463 0.000008186 -0.000001331 -0.000005490 0.000005522 0.000004631 -0.000012918 0.000007658 -0.000024460 0.000032570 -0.000007064 0.000001639 0.000009931 -0.000007808 0.000001720 -0.000023083 0.000045820 -0.000009008 -0.000009821 -0.000015756 -0.000000221 0.000007643 -0.000009144 0.000003003 0.000021274 -0.000005758 -0.000014471 -0.000010116 0.000004477 -0.000005044 -0.000004967 0.000008835 -0.000025893 -0.000006840 -0.000008211 -0.000002011 -0.000004137 -0.000003555 0.000031715 0.000004620 -0.000002927 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:.9554,-2.2374,.7337;.9066,-1.5085,1.3852;1.2701,-1.7972,-.0829;-2.1948,-1.3523,-.3463;-.6811,-2.7049,.3958;1.1892,.1843,3.1863;-.4306,.6733,-2.2449;-.2441,1.4977,-1.7543;2.3486,1.3273,.3715;1.6668,1.9656,.0812;-1.1649,.261,-1.7431;2.2937,.6101,-.2922;-1.6338,-2.8979,.2121;-1.6298,-3.5342,-.5134;-2.4106,-.4274,-.6202;-3.3444,-.4292,-.8635;.8362,.0926,2.2928;1.4622,.5722,1.6973;.0917,2.7882,-.4404;-.1193,3.7284,-.4878;-.5265,2.3949,.2229;1.7736,-.7274,-1.4644;.9816,-.271,-1.8425;2.3106,-1.0128,-2.2133;-1.4649,1.3739,1.3064;-1.8494,.7291,.6769;-.7315,.8951,1.7427; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF4 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:.9554,-2.2374,.7337;.9066,-1.5085,1.3852;1.2701,-1.7972,-.0829;-2.1948,-1.3523,-.3463;-.6811,-2.7049,.3958;1.1892,.1843,3.1863;-.4306,.6733,-2.2449;-.2441,1.4977,-1.7543;2.3486,1.3273,.3715;1.6668,1.9656,.0812;-1.1649,.261,-1.743;2.2937,.6101,-.2922;-1.6338,-2.8979,.2121;-1.6298,-3.5342,-.5134;-2.4106,-.4274,-.6202;-3.3444,-.4292,-.8635;.8362,.0926,2.2928;1.4622,.5722,1.6973;.0917,2.7882,-.4404;-.1193,3.7284,-.4878;-.5265,2.395,.2229;1.7736,-.7274,-1.4644;.9816,-.271,-1.8425;2.3106,-1.0128,-2.2133;-1.4649,1.3739,1.3064;-1.8494,.7291,.6769;-.7315,.8951,1.7427; Optimization 9Agua-solo CONF4 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/CONF4/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 4 5 6 7 7 7 8 9 9 9 10 11 12 13 15 15 17 17 19 19 21 22 22 25 25 2 3 5 17 22 13 15 13 17 8 11 23 19 10 12 18 19 15 22 14 16 26 18 27 20 21 25 23 24 26 27 0.9788 0.9795 1.7351 1.8418 1.8184 1.7365 0.9885 0.9892 0.965 0.9773 0.9803 1.7458 1.872 0.978 0.9787 1.7646 1.852 1.8128 1.8529 0.965 0.9651 1.8262 0.9881 1.845 0.9647 0.9883 1.7599 0.9892 0.9648 0.9798 0.9785 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 8 8 11 7 10 10 12 9 9 4 4 5 4 4 4 11 11 16 2 2 2 6 6 18 8 8 8 10 10 20 3 3 3 12 12 23 21 21 26 1 1 1 7 7 7 8 9 9 9 10 12 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 5 5 11 23 23 19 12 18 18 19 22 5 14 14 11 16 26 16 26 26 6 18 27 18 27 27 10 20 21 20 21 21 12 23 24 23 24 24 26 27 27 103.6683 106.4551 105.1784 103.9269 100.7358 105.0987 165.4824 103.7575 98.7539 99.6569 165.1034 166.8235 101.3775 110.2684 105.3237 112.144 106.2165 109.1922 120.6297 89.3314 118.534 121.6559 95.7798 105.2847 106.2653 123.0642 98.4826 92.524 126.7377 94.8489 129.2502 99.5684 106.4949 91.2475 109.8857 124.7364 97.6744 123.2585 106.586 101.2743 99.1346 104.9842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 13 1 7 9 19 7 15 17 1 1 13 1 7 9 19 7 15 17 2 3 4 5 11 18 21 23 26 27 2 3 4 5 11 18 21 23 26 27 17 22 15 13 15 17 25 22 25 25 17 22 15 13 15 17 25 22 25 25 4 4 6 7 1 1 3 5 1 4 4 4 6 7 1 1 3 5 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.3393 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.7408 173.4501 177.0066 175.7792 172.5878 167.9161 177.495 177.6751 179.3113 191.5913 171.0699 177.4161 183.3119 173.6668 189.7161 181.2986 189.6312 173.885 191.0851 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 2 2 3 3 3 3 3 5 5 5 2 2 2 5 5 5 8 8 8 23 23 23 8 8 8 11 11 11 10 10 10 12 12 12 5 5 5 14 14 14 11 23 7 7 7 12 18 10 18 9 9 9 9 9 9 4 4 11 11 16 16 2 2 6 6 18 18 8 8 10 10 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 7 7 8 8 8 9 9 9 9 10 10 10 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 15 15 15 15 15 15 22 22 22 22 22 22 17 17 17 17 17 17 15 15 15 15 15 15 8 8 19 19 19 10 10 12 12 19 19 19 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 4 14 4 14 6 18 27 6 18 27 12 23 24 12 23 24 4 16 26 4 16 26 3 12 24 3 12 24 2 6 27 2 6 27 11 16 26 11 16 26 19 19 10 20 21 19 19 22 22 8 20 21 3 23 24 21 27 21 27 21 27 21 26 21 26 21 26 26 27 26 27 26 27 58.0634 172.6558 -50.8625 63.7299 -132.8023 -20.9232 78.3752 119.3157 -128.8052 -29.5068 18.1484 -79.4559 150.6616 127.7358 30.1314 -99.7511 -126.4925 105.2378 -17.0288 -22.8481 -151.1177 86.6157 97.7525 5.784 -121.7027 -8.7887 -100.7572 131.7562 116.6125 -117.5722 11.1951 11.8578 137.673 -93.5596 43.6187 179.1263 -51.4251 -66.8856 68.622 -161.9295 46.3373 -62.3358 62.9905 -151.6041 -36.8394 55.0682 -47.1971 -49.4323 52.1397 -51.7497 164.2341 43.6001 -66.8116 43.4456 159.0928 126.3574 24.9291 13.8424 -87.5859 -110.245 148.3268 -100.0967 2.2099 111.2155 -146.478 -2.7888 99.5177 -9.8791 96.4207 -102.3661 3.9336 120.7768 -132.9235 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00024 0.00035 0.00061 0.00104 0.00127 0.00142 0.00173 0.00191 0.00232 0.00286 0.00328 0.00366 0.00379 0.00385 0.00510 0.00531 0.00570 0.00590 0.00657 0.00714 0.00753 0.00815 0.00837 0.00869 0.00889 0.00915 0.00980 0.01041 0.01046 0.01096 0.01161 0.01200 0.01262 0.01288 0.01320 0.01354 0.01398 0.01462 0.01535 0.01593 0.01672 0.01709 0.01772 0.01813 0.01916 0.01956 0.02071 0.03185 0.04006 0.04187 0.04489 0.04574 0.05153 0.05409 0.05481 0.05562 0.32959 0.35164 0.36030 0.41112 0.42211 0.42379 0.43439 0.43683 0.44467 0.44802 0.46204 0.47011 0.47565 0.52679 0.52706 0.52727 0.52795 0.52864 Angle between quadratic step and forces= 70.48 degrees. 1 2 3 0.00186219 0.00000418 0.00000000 0.00000839 0.00000307 0.00000307 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 1.84968 1.85106 3.27896 3.48058 3.43636 3.28145 1.86798 1.86939 1.82365 1.84690 1.85250 3.29910 3.53751 1.84818 1.84956 3.33459 3.49972 3.42579 3.50154 1.82367 1.82369 3.45094 1.86727 3.48661 1.82303 1.86765 3.32568 1.86929 1.82314 1.85147 1.84912 1.80935 1.85799 1.83571 1.81387 1.75817 1.83432 2.88821 1.81091 1.72358 1.73934 2.88160 2.91162 1.76937 1.92455 1.83825 1.95728 1.85383 1.90576 2.10539 1.55913 2.06881 2.12330 1.67167 1.83756 1.85468 2.14788 1.71885 1.61485 2.21199 1.65543 2.25584 1.73780 1.85869 1.59257 1.91787 2.17706 1.70474 2.15127 1.86028 1.76757 1.73022 1.83232 3.06025 3.08471 3.02728 3.08935 3.06793 3.01222 2.93069 3.09787 3.10102 3.12957 3.34390 2.98573 3.09650 3.19940 3.03106 3.31117 3.16426 3.30969 3.03487 3.33506 1.01340 3.01341 -0.88772 1.11230 -2.31784 -0.36518 1.36791 2.08245 -2.24807 -0.51499 0.31675 -1.38677 2.62954 2.22941 0.52589 -1.74098 -2.20771 1.83675 -0.29721 -0.39877 -2.63750 1.51173 1.70610 0.10095 -2.12411 -0.15339 -1.75854 2.29958 2.03527 -2.05202 0.19539 0.20696 2.40285 -1.63292 0.76129 3.12634 -0.89754 -1.16737 1.19768 -2.82620 0.80874 -1.08797 1.09939 -2.64599 -0.64297 0.96112 -0.82374 -0.86276 0.91001 -0.90320 2.86643 0.76097 -1.16608 0.75827 2.77669 2.20535 0.43510 0.24160 -1.52866 -1.92414 2.58879 -1.74702 0.03857 1.94108 -2.55652 -0.04867 1.73691 -0.17242 1.68286 -1.78663 0.06865 2.10795 -2.31995 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -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 -0.00001 -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 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00029 0.00009 -0.00018 0.00050 -0.00006 0.00001 -0.00001 0.00010 -0.00003 -0.00030 -0.00177 0.00008 -0.00006 -0.00127 -0.00257 0.00035 0.00024 -0.00001 -0.00000 -0.00042 0.00009 -0.00219 -0.00002 -0.00006 0.00037 0.00002 -0.00002 0.00001 0.00011 -0.00005 0.00053 -0.00152 0.00008 -0.00017 -0.00138 0.00105 0.00026 -0.00027 0.00055 -0.00010 -0.00137 -0.00011 -0.00021 -0.00007 -0.00085 -0.00014 0.00141 0.00031 -0.00008 -0.00053 -0.00363 -0.00079 0.00210 0.00003 0.00118 0.00151 -0.00286 -0.00405 0.00084 0.00332 0.00388 0.00027 -0.00070 0.00025 -0.00101 -0.00063 0.00210 0.00004 -0.00006 -0.00249 -0.00015 -0.00028 -0.00017 0.00036 -0.00019 0.00093 0.00031 -0.00115 0.00068 -0.00030 -0.00138 -0.00023 0.00011 0.00008 -0.00021 0.00076 -0.00025 -0.00048 0.00055 0.00002 -0.00074 -0.00300 -0.00339 -0.00256 -0.00294 0.00059 -0.00110 0.00045 0.00217 0.00047 0.00203 0.00163 0.00250 0.00335 0.00182 0.00268 0.00353 0.00145 0.00254 0.00302 0.00121 0.00230 0.00279 -0.00213 -0.00110 -0.00299 -0.00183 -0.00080 -0.00269 0.00082 -0.00375 -0.00132 0.00049 -0.00408 -0.00165 0.00122 0.00063 0.00091 0.00141 0.00083 0.00111 -0.00989 -0.00838 0.01045 0.00747 0.00677 0.01564 0.01508 0.00223 0.00216 -0.01603 -0.00873 -0.01545 -0.00343 -0.00333 -0.00280 -0.00163 0.00108 -0.00082 0.00190 -0.00098 0.00174 -0.00094 -0.00160 0.00104 0.00038 -0.00106 -0.00172 0.00051 -0.00023 0.00336 0.00262 -0.00348 -0.00422 0.00001 0.00002 -0.00029 0.00009 -0.00018 0.00050 -0.00006 0.00001 -0.00001 0.00010 -0.00003 -0.00030 -0.00177 0.00007 -0.00006 -0.00127 -0.00258 0.00035 0.00024 -0.00001 -0.00000 -0.00042 0.00009 -0.00219 -0.00002 -0.00005 0.00037 0.00003 -0.00002 0.00001 0.00011 -0.00005 0.00053 -0.00153 0.00008 -0.00016 -0.00138 0.00104 0.00026 -0.00027 0.00055 -0.00011 -0.00137 -0.00011 -0.00021 -0.00007 -0.00085 -0.00014 0.00141 0.00030 -0.00008 -0.00053 -0.00363 -0.00079 0.00210 0.00002 0.00118 0.00151 -0.00287 -0.00404 0.00083 0.00330 0.00388 0.00026 -0.00070 0.00025 -0.00101 -0.00063 0.00211 0.00004 -0.00006 -0.00249 -0.00015 -0.00028 -0.00017 0.00036 -0.00019 0.00093 0.00031 -0.00115 0.00068 -0.00030 -0.00137 -0.00023 0.00011 0.00008 -0.00021 0.00076 -0.00025 -0.00048 0.00055 0.00002 -0.00075 -0.00300 -0.00339 -0.00256 -0.00294 0.00059 -0.00110 0.00045 0.00217 0.00048 0.00203 0.00163 0.00250 0.00335 0.00181 0.00268 0.00353 0.00144 0.00254 0.00302 0.00121 0.00230 0.00279 -0.00213 -0.00110 -0.00299 -0.00183 -0.00080 -0.00269 0.00081 -0.00375 -0.00133 0.00049 -0.00408 -0.00165 0.00122 0.00063 0.00091 0.00141 0.00083 0.00111 -0.00989 -0.00838 0.01045 0.00748 0.00677 0.01564 0.01509 0.00223 0.00216 -0.01603 -0.00871 -0.01546 -0.00343 -0.00333 -0.00280 -0.00163 0.00108 -0.00082 0.00190 -0.00098 0.00174 -0.00094 -0.00160 0.00104 0.00038 -0.00106 -0.00172 0.00051 -0.00023 0.00336 0.00262 -0.00349 -0.00422 1.84969 1.85108 3.27866 3.48068 3.43618 3.28195 1.86792 1.86940 1.82364 1.84700 1.85247 3.29880 3.53574 1.84825 1.84950 3.33331 3.49714 3.42613 3.50177 1.82366 1.82368 3.45051 1.86736 3.48441 1.82301 1.86759 3.32605 1.86931 1.82312 1.85149 1.84923 1.80930 1.85852 1.83418 1.81394 1.75801 1.83294 2.88925 1.81117 1.72331 1.73989 2.88149 2.91025 1.76926 1.92433 1.83818 1.95644 1.85369 1.90717 2.10569 1.55905 2.06828 2.11967 1.67088 1.83966 1.85470 2.14905 1.72035 1.61198 2.20795 1.65626 2.25915 1.74167 1.85894 1.59187 1.91811 2.17605 1.70411 2.15337 1.86032 1.76751 1.72773 1.83217 3.05997 3.08454 3.02763 3.08916 3.06886 3.01254 2.92954 3.09855 3.10072 3.12820 3.34367 2.98584 3.09658 3.19919 3.03182 3.31092 3.16378 3.31024 3.03489 3.33432 1.01040 3.01003 -0.89027 1.10935 -2.31725 -0.36628 1.36836 2.08462 -2.24760 -0.51296 0.31838 -1.38427 2.63289 2.23122 0.52857 -1.73746 -2.20627 1.83928 -0.29418 -0.39757 -2.63520 1.51451 1.70397 0.09985 -2.12710 -0.15522 -1.75935 2.29689 2.03609 -2.05578 0.19406 0.20744 2.39877 -1.63458 0.76251 3.12697 -0.89662 -1.16596 1.19851 -2.82509 0.79885 -1.09634 1.10984 -2.63851 -0.63620 0.97677 -0.80866 -0.86052 0.91217 -0.91923 2.85771 0.74551 -1.16952 0.75494 2.77390 2.20372 0.43618 0.24078 -1.52677 -1.92512 2.59053 -1.74796 0.03697 1.94211 -2.55614 -0.04974 1.73519 -0.17191 1.68263 -1.78326 0.07128 2.10447 -2.32418 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.007216 0.001863 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.395340e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.3280131367 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) -0.0259595529 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.978808 0.000000 0.979537 1.539701 0.000000 3.445750 3.555445 3.503284 0.000000 1.735149 2.220582 2.204598 2.161400 0.000000 3.454605 2.487840 3.823631 5.127571 4.430826 0.000000 4.389093 4.441335 3.697284 3.289387 4.295142 5.688577 0.000000 4.645367 4.496427 3.992906 3.729647 4.740906 5.309273 0.977338 0.000000 3.844357 3.338982 3.336522 5.323374 5.043668 3.251664 3.872602 3.357128 0.000000 4.312380 3.787855 3.787220 5.109161 5.236932 3.611485 3.388137 2.690615 0.978014 0.000000 4.107472 4.148260 3.594680 2.369488 3.688582 5.463125 0.980301 1.541872 4.237091 3.775159 0.000000 3.309308 3.037470 2.624271 4.899081 4.506915 3.674345 3.352424 3.060451 0.978745 1.539393 3.766806 0.000000 2.722491 3.124087 3.119455 1.736466 0.989238 5.129785 4.498613 5.011896 5.808352 5.879151 3.744473 5.290129 0.000000 3.149626 3.760510 3.407634 2.260012 1.553860 5.954977 4.705185 5.364700 6.343902 6.439632 4.016425 5.711233 0.965043 0.000000 4.054438 4.024175 3.963919 0.988494 3.034913 5.274624 2.787719 3.112160 5.168370 4.779462 1.812849 4.828492 2.720214 3.205206 0.000000 4.930374 4.928777 4.875950 1.562454 3.722659 6.109936 3.407961 3.757449 6.084525 5.633859 2.449580 5.761557 3.190229 3.564161 0.965053 0.000000 2.806054 1.841845 3.066539 4.270814 3.705000 0.965034 4.746817 4.418165 2.739178 3.014857 4.507854 3.012368 4.401498 5.206720 4.392879 5.264266 0.000000 3.013121 2.176080 2.969853 4.610166 4.126357 1.562634 4.374197 3.960009 1.764588 2.143731 4.339862 2.156651 4.881797 5.595527 4.622556 5.537531 0.988117 0.000000 5.232649 4.739063 4.747916 4.730854 5.609907 4.597580 2.828729 1.871968 2.808392 1.851971 3.108458 3.100824 5.977842 6.552982 4.078422 4.726302 3.910365 3.370317 0.000000 6.183569 5.655554 5.711964 5.490110 6.517951 5.269825 3.538066 2.568135 3.548778 2.573178 3.832958 3.947719 6.833055 7.418024 4.747383 5.275273 4.675797 4.151774 0.964704 0.000000 4.890292 4.317601 4.571167 4.141184 5.105153 4.075808 3.010507 2.189476 3.070503 2.239433 2.970880 3.377068 5.407424 6.075702 3.496570 4.134875 3.382622 3.074288 0.988317 1.564877 0.000000 2.789448 3.079285 1.818441 4.170020 3.660157 4.775054 2.725686 3.017689 2.814765 3.106772 3.112765 1.852933 4.374026 4.512863 4.279031 5.161819 3.958238 3.432532 4.029466 4.938662 4.229205 0.000000 3.240962 3.457603 2.347105 3.673905 3.701183 5.053589 1.745807 2.153766 3.053706 3.028562 2.213689 2.213908 4.238190 4.385712 3.609087 4.438269 4.153805 3.670457 3.480877 4.363737 3.694246 0.989184 0.000000 3.467113 3.894384 2.497353 4.888760 4.315234 5.643227 3.218408 3.611172 3.486993 3.814439 3.731360 2.514930 4.999449 4.977351 5.017035 5.843145 4.868378 4.304100 4.744965 5.600083 5.059371 0.964763 1.566553 0.000000 4.384856 3.733436 4.412090 3.270605 4.252130 3.463122 3.764629 3.297481 3.926677 3.414528 3.260048 4.155258 4.412979 5.237240 2.801935 3.390117 2.812398 3.059934 2.733976 3.251644 1.759875 4.751919 4.313576 5.686804 0.000000 4.082917 3.620009 4.085512 2.344954 3.638255 3.978331 3.248560 3.013033 4.251420 3.774641 2.558126 4.256665 3.663034 4.431831 1.826157 2.439231 3.198260 3.468805 3.042404 3.653125 2.175154 4.453443 3.919527 5.356693 0.979758 0.000000 3.698035 2.930564 3.819328 3.399394 3.844006 2.505646 4.005002 3.581779 3.399069 3.107819 3.569309 3.657001 4.188442 5.051247 3.186088 3.920909 1.845032 2.217739 3.004575 3.657489 2.145090 4.380966 4.140981 5.342673 0.978511 1.553435 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:1.5665,-1.9964,-.0729;.9456,-1.8544,-.8162;1.0236,-1.8105,.7209;2.1982,1.3909,-.0814;2.723,-.7048,-.145;-.6734,-1.952,-2.7026;-.4259,1.3791,1.902;-1.2403,1.4153,1.363;-2.2454,-1.5339,.113;-2.5072,-.5917,.0956;.2797,1.6612,1.2827;-1.5879,-1.5795,.8366;3.3257,.0767,-.2114;3.8838,.036,.5748;1.4695,2.0566,-.0266;1.893,2.9232,-.0609;-.4401,-1.4044,-1.943;-1.1573,-1.5359,-1.2762;-2.5298,1.2583,.0151;-3.272,1.8533,-.1455;-1.8923,1.3983,-.7271;-.1715,-1.3327,2.0055;-.2221,-.3468,2.068;-.1683,-1.6663,2.9107;-.5461,1.4048,-1.8606;.1969,1.6576,-1.2741;-.4483,.44,-1.9912; 0.7994159 0.6496636 0.5845406 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= 2.52D-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 -688.330598714298 -688.330598714 1 6.859658369216e+02 -2.850178744525e+03 8.645703308939e+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= 3.88D+01 1.25D+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= 1.21D+00 1.36D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.08D-02 9.70D-03. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.31D-05 4.54D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.32D-08 1.84D-05. 49 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 4.78D-11 7.38D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 3.20D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 458 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.142 -0.215 99.739 -0.078 0.202 97.572 93.476 -0.254 92.274 0.681 0.037 91.039 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3698.800S Sat Oct 1 13:03:15 2022 -19.12843 -19.12808 -19.12764 -19.12724 -19.12222 -19.11568 -19.11511 -19.11381 -19.11379 -1.02803 -1.02025 -1.01723 -1.01713 -1.00854 -1.00177 -0.99912 -0.99435 -0.99040 -0.54199 -0.53944 -0.53890 -0.53828 -0.52850 -0.52514 -0.52338 -0.52216 -0.51946 -0.44474 -0.43103 -0.41515 -0.41292 -0.40288 -0.38831 -0.38672 -0.38398 -0.36402 -0.32913 -0.32786 -0.32702 -0.32631 -0.32232 -0.31906 -0.31787 -0.31580 -0.31500 0.00496 0.04091 0.04806 0.05065 0.07322 0.09071 0.09491 0.10133 0.10420 0.11655 0.12297 0.13443 0.13958 0.14087 0.14919 0.15326 0.15720 0.17059 0.17507 0.18759 0.19513 0.19752 0.20101 0.20591 0.21621 0.21846 0.22459 0.23612 0.23858 0.24767 0.24896 0.25421 0.25727 0.25918 0.26832 0.27018 0.28121 0.28312 0.28482 0.29133 0.29281 0.29551 0.30359 0.30602 0.32742 0.33869 0.37054 0.42206 0.44854 0.45746 0.46758 0.47221 0.49184 0.49571 0.50799 0.52852 0.53696 0.55148 0.55560 0.56517 0.57782 0.58321 0.59130 0.59766 0.60221 0.61923 0.63140 0.64508 0.64982 0.66688 0.67181 0.68546 0.93322 0.94084 0.95971 0.97142 0.97884 0.98276 0.99143 0.99744 1.00681 1.02351 1.03659 1.04339 1.04760 1.05498 1.06000 1.06553 1.07123 1.08023 1.08328 1.08634 1.10913 1.11185 1.11697 1.12337 1.13953 1.14698 1.17018 1.21380 1.22444 1.25060 1.27184 1.28080 1.28665 1.29900 1.31487 1.32007 1.32689 1.33973 1.34382 1.36679 1.37710 1.39392 1.40281 1.41502 1.42842 1.43913 1.44996 1.48261 1.48667 1.49959 1.50499 1.53144 1.54957 1.56982 1.58366 1.59533 1.60546 1.61895 1.62573 1.64602 1.65791 1.68461 1.70629 1.72822 1.74666 1.76872 1.79039 1.79209 1.81567 1.82353 1.83146 1.86009 2.02320 2.04055 2.04758 2.05277 2.05964 2.19046 2.22221 2.23524 2.27292 2.30995 2.32737 2.33395 2.34759 2.36135 2.39984 2.40805 2.44072 2.45609 2.52856 2.55280 2.56548 2.57854 2.60174 2.67260 2.68381 2.69621 2.70610 2.72803 2.73905 2.76861 2.78152 2.80578 2.80800 2.83217 2.84503 2.86825 3.06846 3.07266 3.08065 3.08667 3.09576 3.10131 3.11316 3.11675 3.12372 3.12857 3.14575 3.15103 3.15465 3.16374 3.16934 3.17295 3.18255 3.20607 3.29422 3.30360 3.31450 3.32242 3.32621 3.34826 3.36284 3.36802 3.39708 3.67870 3.68356 3.70926 3.71400 3.72224 3.73339 3.73813 3.74875 3.76006 3.90606 3.91115 3.91849 3.92718 3.92896 3.94617 3.94887 3.95800 3.96400 5.00221 5.01575 5.02034 5.02235 5.02896 5.03427 5.04090 5.05774 5.07349 5.36647 5.39530 5.42720 5.42992 5.44743 5.46380 5.47621 5.49121 5.51497 5.65530 5.65990 5.66724 5.67542 5.67843 5.68992 5.72169 5.73159 5.77283 49.87713 49.91459 49.91711 49.92416 49.92855 49.93144 49.93723 49.94645 49.97455 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 -0.731190 0.358888 0.375981 0.435373 0.424166 0.345180 -0.730175 0.364370 -0.725250 0.373520 0.386309 0.370901 -0.757372 0.319222 -0.779583 0.343907 -0.754760 0.397343 -0.774293 0.356796 0.400864 -0.769418 0.401652 0.349916 -0.760782 0.391470 0.386964 -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 0.003679 0.020505 0.019171 -0.013984 -0.000303 -0.012237 -0.016634 -0.017850 0.017653 -0.00000 -9.67827691e-03 8.31014105e-01 6.82386448e-01 1.01141864e+02 -2.14864353e-01 9.97394130e+01 -7.76449722e-02 2.02333642e-01 9.75715328e+01 -8.7836 -0.0008 -0.0001 0.0008 11.4311 15.1369 40.8053 53.2508 54.7538 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 40.3907 53.1798 54.5786 62.2440 68.8536 72.3296 81.2202 105.5353 169.6216 172.5744 177.3637 180.8187 190.9134 194.9946 199.7462 202.7946 229.5630 235.9514 239.1906 247.2718 256.2091 262.7184 266.4140 274.1694 279.6020 290.1928 424.2229 434.3775 440.8496 460.8399 492.8353 524.9152 544.3071 562.3440 587.1408 608.4068 628.1066 653.4467 665.4417 671.8979 690.5457 711.3340 729.2236 789.2943 816.3967 836.1890 870.9123 893.3669 1600.4339 1605.4745 1609.0162 1614.2216 1636.2867 1643.4314 1650.8841 1658.7829 1665.1935 3266.4899 3294.0362 3307.5322 3321.9867 3336.7977 3486.0274 3504.4352 3512.0396 3527.3931 3534.7855 3550.9562 3553.9871 3571.4817 3828.9314 3831.2321 3831.4466 3834.1094 3836.6127 5.2723 6.9005 6.3824 6.8623 6.7154 6.6878 6.6363 7.4326 2.9352 3.5964 3.3058 4.8819 3.1889 5.1721 5.0849 4.7948 5.6189 5.2446 5.4739 1.3605 1.4586 1.5210 2.2646 3.0952 1.2454 1.8309 1.0545 1.0647 1.0607 1.0779 1.0768 1.0347 1.0366 1.0600 1.0466 1.0392 1.0381 1.0367 1.0358 1.0563 1.0549 1.0695 1.0648 1.0416 1.0448 1.0359 1.0325 1.0281 1.0751 1.0732 1.0722 1.0744 1.0698 1.0691 1.0717 1.0701 1.0680 1.0668 1.0664 1.0661 1.0663 1.0659 1.0588 1.0524 1.0530 1.0744 1.0580 1.0788 1.0803 1.0753 1.0663 1.0670 1.0669 1.0670 1.0671 0.0051 0.0115 0.0112 0.0157 0.0188 0.0206 0.0258 0.0488 0.0498 0.0631 0.0613 0.0940 0.0685 0.1159 0.1195 0.1162 0.1745 0.1720 0.1845 0.0490 0.0564 0.0619 0.0947 0.1371 0.0574 0.0908 0.1118 0.1184 0.1215 0.1349 0.1541 0.1680 0.1810 0.1975 0.2126 0.2266 0.2413 0.2608 0.2702 0.2810 0.2964 0.3189 0.3336 0.3823 0.4103 0.4268 0.4614 0.4834 1.6224 1.6298 1.6355 1.6494 1.6877 1.7013 1.7209 1.7349 1.7448 6.7063 6.8174 6.8717 6.9330 6.9926 7.5813 7.6146 7.6522 7.8766 7.7887 8.0146 8.0391 8.0810 9.2104 9.2277 9.2279 9.2417 9.2543 5.7198 1.1834 8.8871 0.3238 0.6913 1.0531 10.9743 0.3330 14.8809 11.4947 20.1273 9.8448 21.4943 17.2770 22.6265 19.6987 100.4400 22.3250 107.6771 51.7898 146.6200 189.9555 41.2963 62.1074 225.7484 151.0414 12.9133 180.8937 72.1727 300.5886 142.3551 67.2361 31.6982 112.8458 58.3814 150.8234 141.7197 81.8753 26.5773 308.8254 611.8463 312.1231 475.7989 141.4752 266.5088 154.6131 143.1410 212.7836 264.6547 156.2897 74.0808 88.4290 161.9865 71.2491 96.2264 150.9610 87.8049 663.1661 1884.9262 251.2422 2659.7469 1028.3723 927.2201 750.6468 173.9249 671.0470 757.4385 1220.6099 529.4222 1291.3414 100.2365 109.8241 160.2360 125.7614 123.8171 -0.01 -0.03 -0.12 -0.02 0.03 -0.10 0.00 -0.07 -0.10 0.01 0.03 -0.01 -0.01 -0.00 0.19 -0.10 0.02 -0.03 0.13 -0.02 -0.08 0.09 -0.02 -0.02 0.00 -0.01 0.04 0.00 -0.01 0.06 0.08 0.01 -0.13 0.03 -0.01 0.01 0.01 -0.00 0.41 -0.30 0.00 0.63 0.00 0.04 -0.19 0.01 0.03 -0.18 -0.08 0.03 -0.04 -0.05 0.01 -0.01 -0.01 -0.00 0.06 -0.01 0.00 0.12 -0.05 0.01 0.03 0.09 -0.03 -0.05 0.11 -0.02 -0.07 0.12 -0.00 -0.04 -0.11 0.02 -0.05 -0.07 0.02 -0.11 -0.12 0.02 -0.06 -0.07 -0.21 0.09 0.02 -0.14 0.03 -0.09 -0.06 0.04 -0.06 -0.12 -0.06 -0.08 -0.20 0.03 0.20 0.15 -0.15 -0.01 0.18 0.02 -0.03 0.12 0.04 0.23 -0.06 -0.14 0.10 -0.09 -0.08 -0.03 0.11 -0.03 0.20 -0.00 -0.10 -0.11 -0.18 -0.02 -0.07 -0.13 -0.04 -0.00 -0.06 -0.06 0.08 -0.10 -0.09 0.20 0.12 -0.13 0.20 0.07 -0.13 -0.09 -0.08 0.12 -0.15 -0.14 0.13 -0.12 -0.02 0.11 0.02 0.17 0.05 0.00 0.17 0.04 -0.03 0.18 0.05 -0.16 0.11 0.08 -0.13 0.10 0.04 -0.09 0.13 -0.03 -0.04 0.10 -0.18 -0.05 0.01 -0.19 -0.04 0.16 -0.19 0.07 -0.03 0.14 0.04 0.02 -0.07 -0.19 -0.15 -0.16 -0.08 0.23 0.11 -0.06 0.18 0.08 0.00 -0.06 -0.03 -0.04 -0.07 -0.06 -0.05 0.17 0.11 0.06 0.02 -0.08 0.09 -0.01 0.07 0.01 -0.12 0.12 0.05 -0.05 0.14 0.02 -0.04 -0.03 -0.13 -0.18 -0.16 -0.11 -0.16 -0.12 -0.01 -0.05 0.05 0.00 -0.06 -0.06 0.04 -0.11 0.08 0.05 0.21 -0.13 -0.01 0.20 -0.04 0.10 0.13 -0.16 0.07 -0.17 0.15 0.08 -0.21 0.16 0.05 -0.16 0.07 -0.00 -0.21 -0.14 -0.04 -0.14 -0.09 0.08 -0.14 -0.10 -0.17 -0.04 0.13 -0.12 -0.09 -0.06 -0.14 0.03 0.03 -0.17 -0.01 0.06 -0.13 -0.05 -0.01 0.13 0.09 0.17 0.15 0.10 0.13 -0.14 0.03 0.11 0.18 0.10 0.13 -0.19 -0.03 0.03 -0.18 -0.07 0.03 -0.14 -0.00 0.15 -0.10 -0.02 0.17 -0.06 0.03 0.01 -0.01 0.06 0.07 0.04 0.05 -0.18 0.02 0.01 -0.22 0.06 0.06 -0.17 0.29 0.03 0.03 0.13 0.02 0.04 0.29 0.02 0.03 0.11 0.05 -0.14 0.04 0.03 -0.05 0.07 0.03 -0.08 -0.01 0.11 -0.04 -0.03 0.18 -0.00 0.04 0.09 -0.00 0.15 -0.14 0.03 0.16 -0.05 -0.02 -0.06 0.20 0.06 -0.14 0.00 -0.17 -0.12 -0.04 -0.19 -0.02 -0.10 0.14 -0.05 -0.11 0.10 -0.10 -0.06 -0.15 0.01 -0.05 0.12 0.25 -0.12 -0.00 0.19 -0.15 0.04 0.14 -0.16 0.03 0.13 -0.15 0.13 -0.10 0.20 0.07 -0.05 0.09 0.10 -0.18 -0.15 -0.15 -0.19 -0.16 -0.12 -0.13 -0.02 -0.08 0.07 0.04 0.06 -0.02 0.04 -0.02 0.12 0.11 0.08 -0.02 0.17 0.04 -0.00 0.09 0.06 -0.07 0.16 0.02 0.23 -0.10 -0.01 0.21 -0.11 -0.00 0.23 -0.07 -0.02 -0.02 -0.12 0.01 0.19 -0.05 -0.01 0.09 -0.06 0.10 -0.10 -0.02 -0.02 -0.12 0.06 0.02 -0.05 0.21 -0.04 -0.07 0.21 -0.01 -0.11 -0.06 -0.04 -0.04 0.19 -0.04 0.14 -0.01 0.01 0.11 0.04 0.03 -0.06 -0.16 -0.00 -0.10 -0.14 0.00 0.13 -0.08 0.10 0.08 0.02 0.07 -0.21 0.24 0.03 -0.19 0.24 -0.05 -0.18 0.13 0.03 0.08 -0.01 -0.16 0.01 -0.01 -0.12 -0.00 -0.05 -0.18 -0.16 -0.08 0.09 -0.14 -0.08 0.06 -0.13 -0.07 0.07 0.08 -0.23 -0.03 0.06 -0.20 -0.01 0.09 -0.17 -0.03 0.06 0.17 0.02 -0.09 -0.04 -0.03 -0.00 0.15 0.06 0.04 0.05 -0.16 0.03 0.04 -0.14 -0.16 -0.09 0.03 -0.17 -0.09 -0.01 0.03 0.16 -0.11 -0.12 -0.03 -0.00 -0.16 0.01 -0.02 -0.07 -0.02 -0.08 0.16 0.28 0.04 0.27 0.22 -0.00 0.02 0.00 0.16 -0.03 -0.02 0.10 -0.09 -0.08 -0.04 -0.05 -0.03 -0.05 -0.02 -0.05 0.03 0.01 0.03 -0.18 0.05 0.04 -0.23 0.01 0.09 -0.16 0.09 0.01 0.20 0.09 0.10 0.16 0.14 0.01 0.24 -0.13 0.08 0.00 -0.13 0.02 -0.00 -0.12 0.01 0.02 0.11 0.12 0.01 -0.11 0.05 -0.00 -0.10 -0.17 -0.13 0.01 -0.16 -0.19 -0.01 -0.08 -0.14 0.22 0.14 -0.02 0.15 0.12 0.02 0.00 -0.07 -0.16 0.15 0.09 0.03 -0.06 0.01 -0.01 -0.02 -0.06 -0.03 0.13 0.14 0.02 0.14 0.13 0.01 -0.03 -0.13 -0.18 0.01 -0.05 -0.11 -0.21 0.12 -0.07 -0.20 0.09 -0.20 -0.12 0.06 -0.01 0.06 -0.10 0.22 0.05 -0.09 0.09 0.06 0.00 0.26 0.01 -0.10 0.22 0.03 -0.08 0.18 0.05 -0.08 0.13 -0.01 0.03 -0.02 -0.02 0.03 -0.00 0.01 0.00 -0.00 -0.01 -0.04 -0.02 -0.03 0.00 -0.01 0.04 -0.01 0.05 0.17 0.06 0.13 0.12 0.07 0.22 -0.07 0.14 -0.06 0.02 0.17 -0.08 0.11 0.02 0.05 -0.10 0.07 -0.04 -0.03 0.01 0.00 -0.05 0.02 0.02 -0.02 -0.04 -0.02 -0.03 -0.04 -0.05 0.02 0.02 0.04 -0.02 0.05 0.01 -0.10 -0.13 -0.12 -0.35 -0.55 -0.49 -0.01 -0.10 -0.04 0.04 -0.04 0.03 0.10 -0.05 0.09 0.12 -0.09 0.01 0.01 -0.01 0.03 0.00 -0.01 0.04 0.03 -0.00 0.01 -0.05 0.12 0.15 -0.00 0.04 0.10 -0.11 0.21 0.11 -0.03 -0.10 0.09 -0.13 -0.02 0.07 0.08 -0.05 -0.03 0.10 -0.09 -0.11 0.07 -0.05 -0.07 -0.10 -0.01 -0.05 -0.07 -0.01 -0.05 0.09 -0.08 -0.13 -0.10 -0.03 -0.06 -0.12 -0.02 0.01 -0.02 -0.04 -0.07 -0.03 -0.09 0.11 -0.01 -0.09 0.41 0.03 -0.03 -0.03 -0.00 -0.03 -0.07 0.00 0.00 0.03 0.03 0.06 0.12 -0.03 0.01 0.01 0.17 0.10 -0.10 0.12 0.11 -0.15 0.58 0.16 -0.07 -0.02 0.02 -0.03 -0.03 0.02 -0.02 -0.01 0.02 -0.03 -0.04 0.08 -0.01 -0.04 0.10 -0.01 -0.03 0.07 0.00 -0.03 -0.07 -0.14 -0.09 -0.02 0.00 0.11 0.16 -0.01 -0.14 -0.02 0.01 -0.12 -0.05 -0.04 -0.06 0.01 -0.04 -0.01 0.03 -0.02 -0.13 0.01 0.05 -0.09 -0.04 -0.03 -0.07 -0.02 0.00 -0.15 0.03 0.06 -0.04 -0.06 -0.17 -0.07 -0.06 -0.65 0.06 0.10 0.05 0.01 0.05 -0.01 0.11 -0.00 -0.01 0.19 0.10 0.01 0.17 -0.03 0.03 0.09 -0.03 0.02 0.01 -0.04 0.01 0.31 -0.01 0.02 0.08 -0.06 0.18 0.11 -0.08 0.17 0.07 -0.05 0.12 -0.05 0.12 -0.15 -0.09 0.17 -0.12 -0.02 0.02 -0.12 -0.03 -0.14 0.03 -0.16 -0.00 -0.06 0.15 0.04 0.20 0.12 -0.02 -0.08 0.09 0.04 -0.02 0.20 -0.04 0.07 0.08 -0.08 0.06 0.11 -0.07 -0.12 0.23 0.07 0.08 -0.15 0.01 0.01 -0.18 -0.03 0.03 -0.05 -0.14 0.04 -0.06 -0.13 0.19 0.08 0.09 0.19 0.07 0.04 0.19 -0.02 0.04 -0.02 0.00 0.05 -0.10 0.01 -0.03 -0.01 -0.15 0.05 -0.11 -0.06 0.06 -0.08 -0.48 0.01 -0.12 0.04 -0.10 0.04 0.02 -0.08 0.05 0.03 -0.11 0.09 0.05 -0.10 0.14 0.13 -0.12 0.09 -0.01 -0.03 0.08 -0.01 -0.00 0.01 0.11 0.06 0.08 -0.41 0.57 -0.31 0.07 -0.03 -0.03 0.06 0.01 0.00 0.04 -0.00 0.03 0.02 -0.01 0.02 0.06 -0.03 -0.04 0.06 0.02 0.01 0.03 0.10 -0.00 0.12 0.16 -0.06 -0.06 -0.05 0.01 -0.14 -0.02 -0.03 -0.13 0.17 -0.10 -0.06 0.08 -0.05 0.02 0.01 -0.05 0.02 -0.02 -0.16 0.07 -0.06 -0.03 -0.03 0.04 -0.04 0.00 0.04 -0.04 -0.09 0.03 -0.04 0.01 -0.14 0.06 0.02 -0.14 0.05 -0.03 -0.16 0.08 0.08 -0.03 0.06 0.09 -0.10 0.04 0.04 -0.02 0.03 -0.03 -0.14 -0.09 0.00 0.05 0.03 -0.03 -0.38 0.01 0.07 0.00 0.01 0.04 0.03 0.06 0.00 -0.09 0.12 0.00 -0.10 0.03 0.05 -0.04 -0.04 0.07 -0.00 0.07 -0.07 0.10 0.01 -0.10 0.22 0.04 -0.07 -0.17 -0.10 -0.14 -0.14 -0.30 -0.04 -0.17 -0.13 0.02 -0.12 -0.07 -0.05 0.06 -0.06 -0.03 0.07 -0.11 0.04 0.13 0.03 -0.06 0.01 -0.04 -0.01 0.01 -0.01 -0.22 -0.03 -0.05 0.13 0.29 0.14 0.15 0.14 0.21 0.08 0.32 -0.03 0.02 -0.03 0.01 -0.00 -0.06 0.03 0.04 -0.02 0.01 -0.01 -0.01 0.01 0.04 0.02 -0.00 -0.15 -0.21 0.14 -0.09 -0.07 -0.14 -0.07 -0.11 -0.18 0.08 0.28 -0.03 0.16 0.32 0.00 -0.07 -0.05 -0.11 0.05 0.19 -0.01 0.02 0.04 0.00 0.01 0.05 0.01 -0.02 -0.03 0.01 -0.04 -0.02 0.13 -0.08 -0.08 0.03 -0.05 0.07 0.10 0.20 -0.25 0.07 0.04 -0.41 0.21 0.11 -0.08 0.02 -0.06 0.07 -0.05 -0.07 0.08 -0.10 -0.28 0.10 -0.04 -0.04 0.09 0.08 -0.01 0.06 0.05 -0.02 0.10 -0.01 0.06 -0.10 -0.19 -0.02 -0.01 -0.11 0.15 -0.17 -0.12 -0.02 -0.08 0.06 0.07 0.07 -0.09 0.15 0.01 -0.05 0.07 0.09 -0.15 0.06 0.05 -0.14 -0.16 -0.03 -0.08 -0.11 -0.01 -0.08 0.08 -0.02 -0.20 -0.22 -0.07 -0.03 -0.01 0.13 0.00 -0.06 0.13 0.03 -0.06 -0.12 0.07 -0.11 -0.09 0.38 0.06 0.02 -0.02 0.01 -0.01 -0.09 0.06 0.01 0.03 0.14 0.14 0.13 0.04 -0.01 0.01 -0.01 0.03 0.29 -0.00 0.04 0.06 -0.03 0.26 0.37 -0.01 -0.02 0.05 -0.00 -0.02 0.04 0.02 -0.02 0.01 -0.04 0.02 -0.04 0.05 0.02 -0.11 -0.11 0.05 -0.09 -0.04 0.07 0.01 -0.00 -0.04 -0.01 0.29 -0.03 -0.18 0.01 -0.04 0.02 0.03 0.00 -0.01 -0.12 0.02 0.29 0.06 0.06 0.12 0.04 -0.03 0.05 -0.01 0.05 0.20 0.04 -0.07 -0.00 0.03 -0.10 0.00 -0.03 0.07 0.01 0.01 0.07 0.30 0.22 0.01 -0.18 0.21 -0.04 -0.23 0.16 0.01 -0.14 0.08 -0.15 -0.35 0.21 -0.09 -0.14 -0.07 0.03 -0.05 -0.04 0.03 -0.01 -0.02 -0.01 -0.06 -0.21 -0.04 0.12 -0.15 0.04 0.01 -0.02 0.01 -0.05 0.08 0.06 -0.00 0.14 0.01 -0.05 0.01 0.00 -0.04 0.07 -0.10 0.02 -0.09 -0.02 0.04 -0.01 0.22 -0.24 -0.07 0.05 -0.05 -0.09 0.02 -0.01 -0.09 0.12 0.19 -0.04 0.13 0.20 -0.08 0.03 -0.07 -0.02 0.09 0.12 -0.13 0.02 0.01 0.01 -0.01 -0.09 0.10 -0.06 0.01 0.12 -0.08 -0.26 0.12 0.06 -0.17 0.13 0.09 -0.18 -0.13 -0.09 0.20 -0.22 -0.19 0.23 -0.22 -0.07 0.15 -0.05 -0.06 -0.01 -0.04 -0.07 0.01 -0.12 -0.09 -0.01 0.17 -0.07 -0.16 0.11 -0.11 -0.07 0.12 -0.08 -0.12 0.17 0.11 0.06 0.14 0.03 0.08 0.14 -0.04 0.08 0.09 -0.17 0.07 -0.14 -0.06 0.08 -0.18 0.04 -0.03 -0.05 0.24 -0.03 0.01 0.11 -0.13 0.04 -0.02 -0.03 0.09 -0.00 -0.00 0.02 0.10 -0.02 0.03 -0.09 -0.02 -0.19 -0.00 0.02 0.03 -0.06 -0.14 0.15 -0.07 0.04 0.28 -0.13 0.29 -0.10 -0.01 -0.02 -0.05 -0.03 0.04 0.12 0.02 -0.08 0.15 0.09 0.00 0.10 0.02 -0.12 0.03 -0.22 -0.01 0.02 -0.25 0.08 -0.09 -0.31 -0.04 -0.19 0.01 0.03 -0.12 0.01 -0.06 -0.17 0.01 -0.01 -0.01 -0.00 0.00 0.02 -0.05 -0.03 -0.05 0.04 -0.03 -0.01 0.01 -0.04 0.00 0.00 -0.01 -0.13 0.18 -0.09 -0.04 0.03 -0.01 -0.09 0.09 0.07 0.02 -0.02 0.00 0.08 0.01 0.03 -0.07 -0.08 -0.10 -0.01 -0.09 0.02 0.01 -0.00 -0.01 -0.05 0.03 0.04 -0.02 0.00 -0.09 0.03 0.01 0.72 0.00 -0.02 0.02 0.00 -0.02 0.02 0.02 0.04 0.06 -0.20 -0.31 -0.25 0.03 0.00 0.06 -0.03 -0.03 -0.01 -0.05 -0.03 -0.01 0.31 -0.01 -0.01 0.05 0.01 0.02 0.06 0.10 -0.04 0.09 -0.00 0.10 -0.03 -0.03 -0.00 0.01 -0.01 -0.03 -0.07 0.02 -0.04 0.01 0.01 0.05 0.04 0.02 0.01 0.04 -0.10 0.08 0.01 0.03 -0.06 -0.01 0.09 -0.03 0.03 -0.01 0.01 0.12 0.01 0.05 0.00 0.09 -0.04 -0.05 -0.13 0.07 0.02 0.03 0.01 0.10 -0.01 -0.06 -0.01 -0.01 0.08 -0.08 -0.00 -0.52 0.00 0.00 0.02 0.04 -0.00 0.05 0.04 0.05 0.03 -0.19 -0.30 -0.21 -0.00 0.01 -0.01 -0.07 -0.05 -0.02 -0.01 -0.04 -0.08 0.63 0.05 0.02 -0.02 0.01 -0.01 -0.03 -0.06 0.03 -0.06 0.02 -0.06 -0.05 -0.01 -0.00 0.01 -0.07 -0.06 -0.11 0.05 -0.06 -0.02 0.01 -0.01 0.02 0.03 -0.02 -0.16 0.18 -0.08 0.03 0.07 0.01 0.06 -0.08 -0.07 0.03 0.05 0.02 -0.05 0.02 0.05 0.05 0.02 0.01 -0.03 0.04 0.08 0.04 0.01 -0.01 -0.05 0.05 0.05 -0.04 -0.00 -0.01 -0.05 0.01 0.13 0.04 -0.03 0.01 0.04 0.03 0.03 -0.05 -0.07 -0.05 0.31 0.50 0.44 -0.04 0.02 -0.02 -0.05 -0.05 -0.02 0.04 -0.06 0.06 0.50 -0.10 -0.04 0.02 0.01 0.01 0.00 0.03 0.02 0.02 0.00 0.05 -0.11 -0.03 0.05 -0.14 0.13 0.10 -0.05 -0.10 0.11 -0.03 0.09 0.06 0.06 0.03 0.07 0.38 -0.45 0.22 0.01 0.12 -0.07 -0.01 0.06 -0.04 -0.01 0.01 0.02 -0.01 0.00 0.04 -0.01 0.06 -0.12 0.07 0.02 -0.04 0.07 0.02 0.00 0.26 -0.07 -0.14 -0.10 0.01 -0.00 -0.18 0.06 0.17 -0.00 0.06 -0.02 -0.02 0.02 -0.05 -0.00 -0.00 0.04 0.02 0.02 0.01 0.01 -0.04 0.04 0.09 -0.11 -0.06 0.07 -0.13 -0.01 -0.40 -0.19 -0.09 0.05 -0.03 0.03 0.05 -0.05 0.03 0.06 -0.01 -0.06 -0.12 -0.10 0.01 -0.11 0.03 0.02 -0.09 -0.01 0.02 0.19 -0.11 -0.08 0.05 0.16 -0.02 0.31 -0.41 0.23 -0.06 -0.04 0.08 -0.03 -0.03 0.04 0.00 0.00 0.01 -0.02 -0.00 0.01 -0.02 -0.11 0.09 0.00 0.02 0.01 -0.02 0.21 -0.01 -0.19 0.38 0.12 0.20 -0.09 -0.04 0.25 -0.10 0.26 0.00 0.05 -0.01 0.01 0.02 0.00 -0.01 -0.00 -0.02 0.04 0.06 -0.00 0.01 -0.03 -0.01 0.00 0.03 -0.04 -0.03 0.03 0.03 0.19 -0.03 -0.06 -0.05 -0.04 -0.02 -0.00 -0.06 -0.07 -0.03 -0.02 -0.11 0.02 -0.01 -0.03 0.04 0.04 -0.04 0.01 -0.01 -0.04 0.06 0.04 0.14 0.03 -0.03 0.12 0.04 -0.11 0.07 -0.01 -0.03 0.03 -0.01 -0.03 0.04 0.01 0.00 -0.01 -0.02 -0.00 -0.01 -0.01 -0.03 0.02 -0.02 0.01 0.02 -0.04 0.03 0.06 0.68 -0.39 -0.48 0.01 -0.01 -0.06 -0.04 0.02 0.10 -0.01 0.01 -0.00 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.05 0.08 0.03 0.01 -0.00 0.01 -0.03 0.03 0.01 -0.01 0.04 0.00 0.17 0.05 0.02 0.00 -0.00 0.01 0.03 -0.02 -0.02 -0.01 0.00 -0.02 -0.13 -0.01 -0.01 -0.09 -0.10 -0.05 -0.16 -0.01 -0.03 0.07 -0.00 0.05 0.02 0.09 0.03 -0.30 0.59 -0.31 -0.01 0.01 -0.01 -0.00 0.01 -0.02 -0.02 -0.01 0.00 0.02 -0.00 -0.02 -0.00 0.00 -0.00 0.05 0.01 -0.05 0.01 0.09 0.02 0.26 -0.08 -0.16 0.04 -0.04 0.01 -0.02 -0.02 -0.18 0.08 -0.09 0.06 -0.00 -0.05 -0.02 0.02 0.01 0.00 -0.08 -0.12 -0.03 -0.01 0.05 -0.02 0.07 -0.02 -0.01 0.02 -0.03 0.03 -0.38 -0.10 -0.04 -0.03 0.04 -0.02 -0.04 0.06 -0.01 -0.04 0.02 0.10 0.00 -0.01 -0.00 -0.02 0.11 0.04 0.05 -0.03 0.03 -0.03 -0.02 -0.02 0.03 -0.03 0.06 0.33 0.06 -0.14 0.00 0.00 0.01 0.08 -0.08 -0.11 -0.00 0.00 0.01 0.24 0.07 -0.06 0.06 0.01 0.09 0.06 -0.08 -0.05 -0.00 -0.00 0.00 0.03 0.07 -0.02 -0.01 0.00 -0.01 0.03 -0.01 0.03 -0.02 0.00 0.01 -0.12 -0.25 -0.16 0.02 0.01 -0.03 -0.26 -0.21 0.44 -0.26 0.36 -0.19 -0.01 0.01 -0.00 0.00 0.01 0.00 0.03 0.00 -0.00 0.02 -0.01 0.01 -0.05 0.00 0.09 -0.10 -0.06 0.23 -0.02 0.01 -0.01 -0.04 0.16 0.03 0.01 -0.19 0.05 -0.14 -0.14 -0.01 0.12 -0.08 0.24 -0.02 0.05 -0.04 0.00 -0.00 0.02 -0.02 0.11 0.06 0.01 0.01 0.00 0.06 0.03 0.10 -0.02 0.13 0.06 -0.05 -0.13 0.04 0.00 -0.01 -0.00 0.12 0.31 -0.07 -0.01 0.01 -0.00 0.22 -0.10 0.01 0.00 -0.01 -0.00 -0.01 -0.00 -0.02 -0.01 -0.01 -0.00 0.08 0.09 -0.04 0.04 -0.06 0.03 0.00 -0.04 -0.01 0.02 -0.00 -0.48 -0.06 0.51 0.19 -0.00 -0.00 -0.00 -0.00 0.07 -0.03 0.05 0.00 0.02 -0.01 -0.00 -0.02 0.17 0.12 -0.14 -0.14 0.05 -0.12 -0.18 -0.16 -0.05 0.20 -0.15 0.37 -0.03 -0.03 0.03 0.00 -0.01 -0.02 0.00 -0.08 -0.03 -0.00 -0.01 -0.00 -0.09 -0.03 -0.09 -0.00 0.01 -0.02 0.02 0.14 -0.01 -0.01 -0.03 0.00 0.18 0.48 -0.11 -0.02 0.02 0.01 0.24 -0.11 -0.04 -0.01 -0.00 0.00 0.03 -0.01 0.04 0.00 0.01 0.01 -0.00 -0.02 -0.07 0.02 -0.04 0.02 0.00 0.03 0.01 0.03 0.00 0.32 0.03 -0.34 -0.12 0.00 -0.00 -0.00 -0.01 0.07 -0.02 0.05 -0.00 0.03 0.01 -0.01 -0.00 -0.12 0.09 0.12 0.15 -0.01 0.10 -0.04 -0.05 0.03 0.01 -0.01 -0.07 0.45 0.19 -0.27 0.00 -0.00 -0.01 -0.07 0.02 0.11 0.01 0.02 0.01 -0.03 0.00 -0.04 -0.08 0.00 -0.10 0.14 0.11 -0.09 0.00 0.01 0.00 -0.01 -0.07 0.01 -0.00 -0.00 0.01 0.07 -0.04 -0.07 -0.03 -0.01 0.02 -0.26 -0.29 -0.29 -0.01 -0.02 0.02 0.18 0.16 -0.26 0.19 -0.18 0.16 -0.02 0.00 0.00 0.02 -0.00 0.08 0.12 -0.08 -0.03 -0.01 0.02 -0.01 0.03 0.11 -0.10 0.02 0.00 0.09 -0.01 0.00 0.01 -0.09 -0.13 0.05 0.08 0.13 0.04 -0.34 -0.34 0.17 0.05 -0.01 -0.32 -0.07 -0.06 0.06 0.00 -0.01 -0.01 0.04 -0.05 -0.06 -0.00 -0.01 -0.00 -0.02 -0.01 0.02 0.01 0.17 0.08 -0.01 -0.00 0.00 0.02 0.04 0.01 -0.03 -0.32 0.02 -0.04 0.02 -0.01 0.54 -0.26 -0.04 0.01 0.01 -0.01 0.03 0.09 0.03 0.00 0.01 -0.00 -0.05 -0.05 0.04 -0.05 0.01 -0.05 -0.00 -0.00 0.00 0.03 -0.00 0.03 -0.01 -0.04 -0.01 0.00 -0.01 0.01 -0.03 0.13 -0.02 0.12 -0.00 0.05 0.00 -0.00 -0.01 -0.02 -0.01 0.02 0.05 0.10 0.00 0.00 0.01 -0.05 0.03 -0.03 0.03 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.10 0.12 -0.15 -0.02 0.01 -0.01 0.23 0.09 0.52 0.15 -0.09 0.13 0.17 -0.52 -0.22 -0.00 -0.00 0.00 0.03 0.04 -0.02 -0.00 0.00 -0.00 -0.02 0.01 -0.01 0.00 -0.01 0.01 -0.12 0.16 -0.09 -0.01 -0.00 -0.00 0.05 0.07 -0.05 -0.03 -0.17 -0.05 0.00 0.02 0.00 -0.19 0.01 0.13 -0.01 -0.14 -0.06 -0.00 -0.00 0.00 -0.06 0.05 0.05 0.14 0.03 -0.08 0.00 0.00 0.01 0.15 -0.12 -0.14 -0.16 0.12 -0.13 -0.05 -0.05 0.08 0.01 -0.00 -0.03 0.03 -0.05 0.03 0.02 0.00 -0.00 -0.26 -0.05 0.42 -0.01 0.00 -0.00 0.31 0.10 0.10 -0.30 -0.02 -0.38 -0.01 -0.29 -0.03 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.00 0.01 0.01 0.08 -0.03 -0.04 -0.00 0.01 0.00 0.05 -0.07 0.04 -0.00 -0.01 -0.02 0.04 0.07 0.09 0.11 0.20 0.11 0.01 0.01 0.00 -0.02 0.00 0.01 -0.09 -0.02 -0.01 -0.00 -0.00 0.00 0.13 -0.08 -0.13 -0.18 -0.03 0.04 -0.01 -0.00 -0.02 -0.34 0.28 0.30 0.37 -0.20 0.28 0.00 -0.00 0.02 0.05 -0.04 0.04 -0.22 0.04 0.02 0.01 0.01 0.00 -0.12 -0.23 0.19 -0.01 -0.01 -0.00 -0.07 -0.02 0.11 -0.18 0.00 -0.22 0.07 -0.02 -0.07 -0.00 -0.01 0.00 0.02 0.09 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.03 -0.02 -0.01 -0.01 0.25 0.00 0.01 0.01 -0.01 -0.06 -0.06 0.09 -0.04 0.09 -0.04 -0.02 0.02 -0.01 0.12 0.02 0.11 0.10 -0.10 -0.05 -0.00 -0.00 0.01 0.02 -0.10 0.02 -0.02 0.02 -0.15 0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.01 -0.05 0.00 0.08 0.06 -0.13 -0.04 0.03 0.02 -0.03 -0.10 0.07 0.01 0.01 0.01 -0.09 -0.06 0.15 0.00 -0.00 -0.00 -0.04 -0.01 0.03 -0.11 -0.10 -0.17 -0.02 -0.00 0.02 -0.00 -0.00 0.00 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.12 0.04 -0.10 -0.01 0.01 -0.02 0.02 0.07 0.03 0.01 0.01 -0.01 -0.02 -0.01 0.06 -0.07 -0.03 -0.08 -0.00 0.00 -0.00 0.02 0.00 -0.01 -0.00 0.02 0.00 -0.01 -0.02 -0.01 -0.20 0.59 -0.04 0.48 -0.03 0.44 -0.01 -0.01 -0.01 -0.12 0.26 0.14 0.23 0.12 0.13 -0.02 -0.00 -0.04 0.08 -0.07 -0.05 -0.12 -0.01 0.03 -0.00 -0.01 -0.01 0.01 0.51 0.01 0.00 -0.00 0.00 0.16 0.04 -0.19 0.13 -0.22 0.05 -0.23 -0.03 0.21 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.00 -0.05 0.01 0.00 -0.02 0.16 -0.09 0.13 -0.01 -0.02 -0.00 0.04 0.06 0.03 0.08 0.12 0.10 0.02 0.00 -0.01 -0.31 -0.02 0.08 -0.00 -0.10 -0.05 -0.00 -0.00 -0.00 0.10 0.07 -0.16 -0.09 -0.04 0.18 -0.00 0.00 -0.00 -0.03 -0.20 -0.02 0.03 0.23 -0.04 -0.04 -0.03 -0.05 0.09 -0.07 -0.01 0.06 0.01 -0.02 0.01 -0.01 0.00 -0.14 0.46 0.26 0.01 -0.00 0.01 -0.27 -0.08 0.01 -0.06 -0.19 -0.16 0.17 0.21 -0.12 -0.00 -0.00 0.01 0.04 0.06 -0.02 0.00 0.01 -0.00 0.05 -0.01 -0.00 -0.00 -0.00 0.01 -0.12 0.11 -0.10 0.02 -0.00 -0.02 -0.04 -0.03 0.17 -0.15 -0.02 -0.16 0.01 -0.02 0.01 -0.21 -0.02 -0.07 0.03 0.06 0.04 0.01 -0.00 -0.00 -0.18 -0.12 0.29 0.05 0.03 -0.16 -0.00 -0.02 0.01 0.13 0.37 -0.03 -0.01 0.08 -0.01 -0.02 -0.02 -0.02 0.03 -0.03 -0.10 0.02 0.07 -0.06 0.01 0.00 0.00 -0.05 -0.13 0.07 0.01 0.01 -0.01 0.13 0.04 -0.04 -0.08 0.00 -0.09 -0.30 -0.13 0.26 -0.00 0.01 0.00 -0.03 -0.10 0.02 0.01 0.00 -0.01 0.03 -0.01 0.04 -0.01 -0.01 0.00 0.08 -0.20 0.06 0.00 0.01 0.01 0.06 0.06 -0.06 -0.10 -0.26 -0.13 0.01 0.01 -0.01 0.02 0.00 0.03 -0.07 -0.03 -0.02 0.01 0.01 -0.02 -0.35 -0.10 0.49 0.09 0.03 -0.12 -0.01 0.01 -0.02 -0.24 -0.45 0.09 0.26 0.53 0.04 0.04 0.05 -0.09 0.23 -0.20 -0.01 0.05 0.00 -0.01 0.00 0.01 0.01 0.04 -0.32 -0.07 0.01 0.00 0.00 0.09 0.02 -0.08 -0.01 0.01 -0.01 -0.17 -0.05 0.16 -0.02 -0.01 0.01 0.09 0.20 -0.05 0.01 -0.00 0.00 -0.10 0.05 0.01 -0.00 0.01 -0.00 0.01 -0.04 -0.01 -0.01 0.01 0.01 0.01 0.01 -0.06 0.03 -0.03 0.03 -0.00 -0.01 -0.01 0.03 -0.01 -0.06 -0.08 0.07 0.03 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.03 0.01 -0.03 -0.01 -0.04 0.01 0.25 0.54 -0.09 0.03 0.51 -0.08 0.06 0.05 0.05 0.17 -0.15 -0.18 -0.05 0.00 0.00 0.00 0.00 0.00 0.02 -0.13 -0.03 -0.00 0.00 -0.00 -0.22 -0.06 0.15 -0.01 0.08 0.02 0.17 0.07 -0.15 -0.01 0.00 0.00 -0.05 -0.05 0.03 0.00 -0.01 0.00 -0.09 0.04 0.00 0.00 -0.02 0.00 -0.03 0.07 -0.01 0.01 0.00 -0.01 -0.04 -0.05 0.01 0.01 0.06 0.01 -0.00 -0.02 0.01 0.01 -0.01 -0.10 -0.03 0.12 0.06 -0.00 -0.00 0.01 0.12 0.05 -0.17 -0.03 -0.01 0.08 -0.00 0.01 -0.00 -0.06 -0.10 0.03 0.03 -0.03 0.02 -0.01 -0.01 -0.02 0.00 -0.00 0.01 0.01 -0.09 0.04 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 -0.31 -0.07 0.33 -0.00 0.06 0.03 -0.05 -0.05 0.03 0.00 -0.00 0.00 0.01 0.02 -0.01 0.00 0.00 -0.01 0.01 -0.00 0.03 0.01 0.00 -0.02 0.05 0.02 0.02 0.01 -0.01 -0.00 0.04 0.00 -0.13 0.07 0.01 0.06 -0.00 0.00 -0.00 0.02 0.00 0.02 -0.01 -0.02 -0.01 0.02 0.02 -0.03 -0.16 -0.10 0.25 -0.50 -0.13 0.60 -0.00 -0.00 -0.00 -0.04 0.00 0.03 0.07 0.08 0.03 0.05 0.03 0.01 0.05 -0.04 -0.01 -0.16 -0.07 0.10 -0.00 -0.02 -0.01 -0.02 0.12 0.04 -0.04 -0.01 0.02 0.39 0.10 -0.33 -0.05 0.35 0.11 0.39 0.08 -0.36 -0.00 -0.00 0.00 0.00 0.03 -0.00 0.01 -0.01 -0.01 -0.07 0.03 0.06 0.01 0.01 -0.01 0.12 -0.00 0.11 -0.01 -0.01 0.01 0.09 0.09 -0.07 0.07 -0.02 0.08 -0.01 -0.01 0.01 0.12 0.00 -0.01 0.05 -0.00 0.01 0.00 0.00 -0.02 -0.21 0.00 0.25 -0.02 -0.02 0.14 0.00 -0.00 -0.00 -0.03 -0.04 0.01 0.04 0.09 -0.00 0.11 0.07 0.31 -0.03 0.02 0.08 0.07 0.03 -0.04 0.01 -0.04 -0.02 -0.08 0.32 0.13 0.02 0.00 -0.01 -0.11 -0.03 0.13 -0.12 0.66 0.15 -0.22 -0.07 0.20 -0.00 -0.01 -0.01 -0.03 0.10 0.01 0.01 -0.02 -0.02 -0.13 0.05 0.06 -0.00 -0.00 0.00 -0.06 0.01 -0.05 0.01 -0.00 -0.01 -0.03 -0.02 0.10 -0.06 0.01 -0.07 -0.00 0.01 0.00 0.11 0.01 0.09 -0.04 -0.14 -0.05 -0.01 -0.00 0.01 0.04 0.06 -0.08 0.11 0.02 -0.05 -0.00 0.00 -0.00 -0.03 -0.03 0.01 0.03 0.01 0.01 0.07 0.01 0.87 -0.02 0.01 0.09 -0.02 -0.01 0.02 0.00 0.01 0.01 0.04 -0.12 -0.06 -0.00 0.00 0.00 0.02 0.01 -0.05 0.04 -0.24 -0.07 0.06 0.03 -0.05 0.00 -0.01 -0.03 -0.08 0.15 0.04 0.00 0.00 -0.03 -0.03 0.02 -0.07 0.00 0.00 -0.00 0.05 -0.05 0.04 0.00 0.00 0.01 0.01 0.01 -0.02 -0.06 -0.13 -0.07 0.01 -0.00 -0.00 -0.21 -0.01 -0.03 0.02 0.05 0.02 -0.00 0.00 -0.00 -0.04 0.04 0.03 0.01 -0.01 0.10 -0.01 0.03 0.01 0.02 -0.08 -0.03 -0.15 -0.37 0.01 0.05 0.04 0.09 0.57 -0.48 -0.41 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.11 0.00 -0.00 0.00 -0.00 0.00 0.00 0.04 0.02 -0.07 0.00 -0.00 -0.02 -0.00 -0.03 0.01 0.01 -0.03 0.04 0.01 0.01 0.00 -0.00 -0.12 0.06 -0.00 -0.00 0.00 0.00 0.03 -0.05 0.02 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.04 -0.06 -0.05 -0.00 0.01 -0.00 0.20 0.02 0.03 0.01 -0.03 -0.02 -0.00 0.00 0.00 0.03 0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.06 0.05 -0.04 -0.08 -0.05 -0.04 0.02 0.00 0.14 0.07 -0.06 -0.05 0.04 -0.01 -0.00 -0.00 0.00 -0.00 0.03 -0.05 -0.05 0.01 -0.01 0.01 0.06 0.00 -0.12 0.05 -0.03 0.04 -0.14 0.00 0.14 -0.00 0.00 -0.00 -0.02 0.01 0.01 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 -0.02 0.01 -0.32 0.45 -0.24 -0.01 -0.01 -0.00 0.00 -0.01 -0.05 0.30 0.44 0.34 0.01 0.00 -0.00 -0.08 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.02 -0.21 0.01 0.23 0.12 -0.00 -0.02 0.00 -0.01 -0.00 0.01 0.02 -0.00 0.05 0.20 -0.02 -0.01 -0.01 0.12 -0.10 0.09 0.08 0.00 -0.01 0.00 -0.03 -0.00 0.00 0.00 0.27 -0.02 -0.00 -0.01 -0.00 0.10 0.02 0.00 0.10 -0.35 -0.02 -0.05 -0.05 0.04 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.04 -0.02 -0.03 0.00 -0.00 0.00 -0.07 0.11 -0.06 -0.00 -0.00 0.00 0.01 0.02 0.00 -0.02 -0.03 -0.02 -0.03 -0.00 0.00 0.81 0.04 0.01 -0.06 0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.03 -0.01 0.04 0.00 -0.00 0.00 0.04 0.04 -0.02 -0.05 -0.01 -0.03 -0.00 0.00 -0.07 0.01 -0.01 -0.02 0.00 -0.04 0.03 0.01 -0.00 0.00 -0.02 -0.04 0.03 0.00 -0.01 0.01 0.23 0.04 -0.27 -0.05 0.06 -0.03 -0.09 0.03 0.10 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 -0.29 0.46 -0.23 0.00 0.01 0.01 0.04 0.05 -0.01 -0.24 -0.40 -0.28 0.01 -0.00 -0.00 -0.12 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.15 -0.04 -0.14 -0.25 -0.04 0.22 0.00 -0.00 -0.00 -0.04 0.01 0.03 -0.04 0.01 -0.02 -0.06 -0.07 0.00 0.00 0.00 0.01 -0.03 -0.01 0.02 0.00 -0.00 0.02 0.08 0.03 -0.11 0.00 0.01 0.01 -0.08 -0.03 -0.08 -0.10 0.01 -0.11 0.01 -0.12 -0.02 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.07 0.03 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.03 0.01 -0.04 0.04 0.24 0.16 -0.43 -0.42 0.45 -0.24 -0.00 0.01 0.03 0.01 0.03 -0.34 0.01 -0.26 -0.09 0.00 -0.01 0.01 -0.01 0.08 -0.02 -0.04 0.01 -0.07 -0.01 0.00 0.00 0.08 -0.03 -0.08 0.09 -0.03 0.06 0.01 0.01 -0.00 0.01 -0.00 0.01 0.27 0.09 -0.16 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.00 0.06 0.02 0.06 -0.00 0.02 0.01 0.01 0.07 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.03 -0.02 -0.01 0.18 0.26 0.27 0.01 -0.02 0.02 0.13 0.09 -0.23 -0.22 0.24 -0.13 0.00 -0.02 -0.04 -0.01 -0.05 0.54 -0.02 0.41 0.14 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.01 -0.02 0.03 0.00 0.03 0.02 0.02 -0.00 -0.00 0.00 -0.01 0.42 0.15 -0.25 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.00 -0.01 -0.01 0.03 -0.01 -0.02 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.00 -0.04 -0.03 -0.01 0.29 0.40 0.42 -0.00 0.01 -0.01 -0.05 -0.04 0.09 0.09 -0.10 0.05 -0.00 0.02 0.03 0.00 0.04 -0.40 0.02 -0.30 -0.10 -0.01 0.01 -0.00 0.02 -0.09 0.01 0.05 -0.01 0.06 0.00 -0.00 0.00 -0.01 0.02 0.02 -0.03 -0.00 -0.02 0.47 0.53 -0.02 -0.09 0.04 -0.26 -0.03 -0.01 0.02 0.00 0.00 -0.01 -0.06 -0.04 0.09 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.06 -0.02 0.07 0.00 -0.03 -0.00 -0.00 -0.02 0.02 0.09 0.20 -0.06 -0.06 -0.02 0.00 0.49 -0.25 -0.04 0.00 0.00 0.00 -0.02 -0.03 -0.03 0.00 -0.01 0.01 0.04 0.03 -0.07 -0.07 0.07 -0.04 -0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.03 -0.01 -0.00 0.00 -0.00 0.01 -0.05 0.00 0.05 0.00 0.03 -0.01 0.01 -0.00 0.06 -0.05 -0.06 0.10 -0.01 0.06 0.16 0.19 -0.02 0.33 -0.19 0.61 -0.03 -0.01 0.02 -0.00 0.00 -0.01 -0.04 -0.03 0.06 0.00 0.00 0.00 -0.04 -0.01 -0.04 0.05 -0.01 0.05 0.00 -0.06 -0.01 -0.01 0.04 -0.04 -0.26 -0.46 0.15 -0.02 -0.01 0.00 0.17 -0.09 -0.01 0.00 0.00 0.00 -0.02 -0.03 -0.03 0.00 -0.00 0.00 0.01 0.01 -0.02 -0.03 0.02 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.01 -0.01 0.01 -0.00 0.04 -0.13 0.00 0.11 0.00 0.07 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.02 -0.00 0.01 0.09 0.09 0.01 0.06 -0.04 0.10 0.05 0.02 -0.03 -0.00 0.00 -0.01 -0.04 -0.02 0.05 -0.00 -0.01 -0.01 0.08 0.03 0.10 0.05 -0.01 0.05 -0.01 0.13 0.02 -0.00 0.01 -0.01 -0.05 -0.08 0.03 -0.01 -0.01 0.00 0.07 -0.04 -0.02 -0.00 -0.00 0.00 0.02 0.05 0.04 -0.00 0.00 -0.00 -0.01 -0.01 0.03 0.03 -0.04 0.02 -0.00 0.00 0.00 -0.01 0.00 -0.05 0.00 -0.04 -0.01 0.04 -0.04 0.02 -0.21 0.64 -0.00 -0.54 -0.01 -0.37 0.01 -0.00 -0.00 -0.06 0.02 0.05 -0.06 0.02 -0.04 0.03 0.03 -0.01 0.02 -0.01 0.04 -0.03 -0.01 0.02 0.00 -0.00 0.01 0.08 0.04 -0.11 -0.02 -0.04 -0.04 0.40 0.12 0.50 -0.10 0.02 -0.11 -0.07 0.65 0.11 -0.00 0.00 -0.00 -0.02 -0.03 0.01 -0.00 -0.00 0.00 0.03 -0.01 -0.00 0.00 0.00 0.00 -0.02 -0.04 -0.03 -0.00 -0.00 0.00 0.03 0.02 -0.05 -0.04 0.05 -0.02 0.00 0.00 0.01 -0.03 0.01 -0.12 0.01 -0.08 -0.02 -0.01 0.01 -0.00 0.04 -0.12 0.00 0.11 0.00 0.07 -0.06 0.01 0.00 0.47 -0.13 -0.41 0.50 -0.11 0.37 0.03 0.03 -0.00 -0.05 0.03 -0.08 -0.05 -0.03 0.04 0.00 -0.01 0.02 0.14 0.08 -0.20 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.18 0.03 -0.19 -0.01 0.01 0.01 0.00 -0.01 0.01 0.04 0.07 -0.02 -0.00 -0.00 0.00 0.03 -0.01 -0.00 0.00 0.00 0.00 -0.06 -0.04 -0.08 -0.00 0.00 -0.00 -0.02 -0.01 0.03 0.04 -0.02 0.02 -0.00 0.00 0.00 -0.00 0.01 -0.06 0.01 -0.06 -0.02 0.00 -0.00 0.00 -0.01 0.02 0.00 -0.01 -0.00 -0.01 -0.02 0.00 0.00 0.17 -0.04 -0.15 0.18 -0.04 0.14 -0.11 -0.12 0.02 -0.05 0.03 -0.07 -0.03 -0.01 0.02 -0.01 0.02 -0.05 -0.32 -0.20 0.47 -0.00 -0.01 -0.01 0.08 0.02 0.10 0.42 -0.09 0.43 -0.02 0.13 0.03 0.00 -0.00 0.00 0.03 0.05 -0.02 0.01 0.00 -0.00 -0.11 0.06 0.01 0.00 0.00 0.00 -0.03 -0.03 -0.04 0.00 -0.01 0.01 0.05 0.04 -0.07 -0.10 0.07 -0.06 -0.00 0.00 0.01 -0.01 0.01 -0.13 0.01 -0.09 -0.03 -0.00 0.00 -0.00 0.03 -0.05 -0.01 0.05 0.00 0.03 -0.01 0.00 0.00 0.06 -0.01 0.07 0.06 -0.02 -0.09 -0.43 0.40 0.03 0.45 0.59 -0.04 0.00 0.00 0.01 0.00 0.00 -0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 -0.03 0.06 -0.01 0.00 -0.01 -0.03 -0.04 0.01 -0.05 -0.01 -0.05 0.03 -0.02 -0.00 -0.01 -0.04 0.00 -0.00 -0.00 0.00 0.05 0.01 -0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.01 0.05 -0.00 0.01 0.00 0.01 -0.22 -0.02 0.00 0.01 -0.02 0.00 0.00 0.00 -0.05 -0.02 -0.04 0.00 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.03 0.01 0.05 -0.10 0.09 0.01 0.14 0.18 -0.01 -0.00 -0.01 -0.01 0.00 0.00 0.01 -0.09 0.00 -0.06 -0.00 -0.00 -0.00 -0.01 0.02 -0.00 0.09 0.03 -0.07 0.06 -0.01 0.07 -0.01 -0.01 0.00 -0.01 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.09 -0.02 0.08 -0.01 -0.00 0.01 -0.01 0.01 -0.00 0.10 0.02 -0.12 0.00 -0.06 -0.01 -0.04 0.91 0.06 0.00 -0.04 0.07 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.00 0.00 -0.00 -0.00 0.02 -0.00 0.02 -0.02 0.01 0.03 -0.01 0.01 0.00 -0.04 -0.05 0.00 0.00 0.02 0.03 -0.00 -0.00 0.00 0.03 -0.00 0.02 0.00 0.01 0.00 0.04 -0.12 0.00 0.03 0.01 -0.03 -0.03 0.01 -0.03 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.02 0.33 0.06 -0.31 0.03 0.01 -0.04 0.06 -0.04 0.00 -0.52 -0.12 0.61 0.00 -0.01 -0.00 -0.01 0.22 0.01 -0.00 -0.01 0.02 0.01 -0.01 0.01 -0.10 -0.04 -0.08 -0.01 0.15 0.02 -0.00 0.00 -0.01 0.06 -0.01 0.09 0.00 -0.00 -0.01 0.15 -0.14 -0.01 0.08 0.11 -0.01 0.01 0.03 0.06 0.00 -0.00 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 0.02 -0.06 0.01 0.02 0.01 -0.01 -0.07 0.01 -0.07 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 0.02 0.00 -0.04 -0.01 0.03 0.60 0.11 -0.55 -0.02 -0.01 0.02 -0.03 0.02 0.00 0.30 0.07 -0.35 -0.00 -0.00 -0.00 -0.00 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.07 0.03 0.06 -0.01 0.02 0.00 -0.00 0.00 0.00 0.04 -0.01 0.05 0.05 -0.02 -0.08 0.54 -0.51 -0.04 0.35 0.46 -0.03 0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.07 0.03 -0.06 0.02 -0.00 0.02 -0.02 -0.03 0.00 -0.02 -0.01 -0.02 -0.04 0.03 0.00 0.02 0.06 -0.00 0.01 0.00 -0.01 -0.14 -0.02 0.13 0.01 0.00 -0.01 0.01 -0.01 0.00 -0.12 -0.03 0.14 0.00 0.00 0.00 0.00 -0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.05 0.02 0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 -0.02 0.02 -0.01 -0.04 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.03 -0.13 -0.00 -0.06 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.54 0.21 -0.44 -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 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.01 0.01 -0.00 0.08 0.01 -0.09 -0.00 0.01 0.00 0.01 -0.12 -0.00 0.00 0.01 -0.01 0.03 0.00 0.02 -0.46 -0.18 -0.36 -0.00 0.18 0.04 0.04 -0.01 -0.02 -0.25 0.05 -0.35 -0.41 0.14 0.66 0.02 -0.02 -0.00 0.10 0.13 -0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.02 0.00 0.01 0.01 0.00 0.02 0.03 -0.06 0.01 -0.06 -0.02 0.05 -0.23 0.03 -0.25 -0.01 -0.01 0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.00 -0.03 -0.00 0.00 -0.00 0.00 -0.04 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.05 -0.02 -0.04 -0.01 0.15 0.02 -0.00 0.00 0.02 -0.09 0.02 -0.11 0.09 -0.03 -0.14 0.09 -0.09 -0.01 0.01 0.01 -0.00 0.00 0.01 0.01 0.02 0.01 -0.03 0.14 -0.00 0.07 -0.01 -0.01 -0.01 -0.05 0.14 -0.01 -0.41 -0.16 0.33 0.15 -0.02 0.16 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.02 0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.01 0.00 0.09 0.01 -0.10 0.00 -0.00 -0.00 -0.00 0.08 0.00 0.00 -0.01 0.01 0.03 -0.02 0.02 -0.40 -0.16 -0.32 -0.03 0.46 0.08 -0.02 0.00 -0.04 0.41 -0.09 0.51 -0.11 0.04 0.14 0.05 -0.05 -0.00 -0.03 -0.04 0.00 0.00 -0.01 -0.00 0.01 0.00 -0.01 0.07 -0.00 0.03 0.01 0.00 0.02 0.04 -0.11 0.01 -0.17 -0.07 0.14 -0.24 0.03 -0.27 0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.07 -0.01 0.07 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.04 0.00 -0.00 -0.00 0.00 0.02 0.03 0.02 -0.32 -0.11 -0.25 0.04 -0.33 -0.04 0.01 -0.00 -0.03 0.12 -0.03 0.14 -0.23 0.08 0.34 -0.00 0.00 0.00 0.01 0.02 -0.00 0.00 0.01 0.02 -0.02 -0.00 -0.00 0.21 -0.01 0.13 -0.01 -0.03 -0.02 -0.18 0.57 -0.03 0.07 0.03 -0.06 0.36 -0.06 0.40 -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 0.09 0.02 -0.09 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.03 -0.01 0.03 -0.00 0.00 -0.00 0.00 -0.07 -0.00 -0.00 0.00 0.02 0.00 0.01 0.00 -0.02 -0.00 -0.02 0.02 -0.21 -0.03 -0.02 0.00 -0.03 0.29 -0.06 0.36 -0.05 0.01 0.05 -0.04 0.04 0.00 -0.03 -0.03 0.00 0.01 0.02 0.01 -0.01 -0.00 0.00 0.05 -0.00 0.03 0.02 -0.02 0.01 -0.08 0.27 -0.00 0.09 0.03 -0.07 -0.17 0.01 -0.19 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.00 0.01 0.00 -0.01 -0.09 -0.02 0.08 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.05 -0.02 0.24 0.07 0.19 -0.07 0.69 0.10 0.00 0.00 0.03 -0.17 0.04 -0.21 0.16 -0.05 -0.23 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.03 -0.00 -0.01 0.45 -0.02 0.28 0.03 -0.03 0.03 -0.13 0.44 -0.01 0.06 0.03 -0.07 -0.35 0.03 -0.39 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 0.00 -0.03 0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.12 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.02 -0.00 -0.02 0.02 -0.20 -0.03 -0.00 -0.00 -0.01 0.04 -0.01 0.05 -0.03 0.01 0.05 -0.02 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 -0.00 -0.02 0.65 -0.02 0.41 -0.02 0.03 -0.01 0.15 -0.52 0.02 0.11 0.05 -0.12 0.14 -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 -0.03 -0.00 0.03 -0.01 -0.00 0.01 0.02 -0.02 0.01 0.08 0.01 -0.09 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.04 0.01 0.03 -0.01 0.10 0.02 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 0.05 -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 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.00 -0.05 0.56 -0.02 0.77 0.01 0.02 -0.00 -0.13 -0.27 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 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 -0.02 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.22 0.56 0.79 -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 -0.01 0.00 -0.02 0.00 0.00 -0.00 -0.03 -0.07 0.00 -0.01 -0.03 -0.05 -0.06 -0.02 0.03 -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 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.06 0.02 0.00 0.00 0.01 -0.01 0.02 0.05 0.07 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.18 -0.01 0.24 -0.02 -0.06 0.00 0.40 0.86 -0.03 -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 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.02 0.00 -0.00 -0.00 -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 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 -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 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.06 0.00 -0.06 -0.03 0.00 -0.36 0.93 -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 -0.02 0.00 -0.01 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 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 0.04 -0.01 0.77 -0.61 0.15 0.03 0.02 -0.06 -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 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 2257.57488 2777.96244 3087.45216 0.99988 0.00523 0.01473 -0.00526 0.99999 0.00148 -0.01472 -0.00156 0.99989 asymmetric 1 0.03837 0.03118 0.02805 0.79942 0.64966 0.58454 581737.1 58.11 76.51 78.53 89.56 99.06 104.07 116.86 151.84 244.05 248.30 255.19 260.16 274.68 280.55 287.39 291.78 330.29 339.48 344.14 355.77 368.63 377.99 383.31 394.47 402.28 417.52 610.36 624.97 634.28 663.05 709.08 755.24 783.14 809.09 844.76 875.36 903.71 940.16 957.42 966.71 993.54 1023.45 1049.19 1135.62 1174.61 1203.09 1253.05 1285.36 2302.67 2309.92 2315.02 2322.50 2354.25 2364.53 2375.25 2386.62 2395.84 4699.75 4739.38 4758.80 4779.60 4800.91 5015.62 5042.10 5053.04 5075.13 5085.77 5109.03 5113.39 5138.57 5508.98 5512.29 5512.60 5516.43 5520.03 0.221572 0.243670 0.244614 0.172500 -688.109027 -688.086929 -688.085985 -688.158099 152.905 75.853 151.777 0.000 0.000 0.000 0.889 2.981 41.158 0.889 2.981 31.338 151.128 69.891 79.282 1 0.594 1.981 5.240 2 0.596 1.976 4.695 3 0.596 1.976 4.644 4 0.597 1.972 4.385 5 0.598 1.969 4.186 6 0.598 1.967 4.089 7 0.600 1.962 3.861 8 0.605 1.945 3.349 9 0.625 1.880 2.440 10 0.626 1.876 2.407 11 0.628 1.870 2.356 12 0.630 1.866 2.320 13 0.634 1.852 2.219 14 0.636 1.847 2.180 15 0.638 1.840 2.135 16 0.639 1.836 2.108 17 0.652 1.796 1.882 18 0.655 1.786 1.833 19 0.657 1.781 1.809 20 0.661 1.767 1.750 21 0.666 1.752 1.687 22 0.670 1.741 1.644 23 0.672 1.735 1.619 24 0.676 1.721 1.570 25 0.680 1.711 1.536 26 0.686 1.692 1.473 27 0.786 1.418 0.878 28 0.795 1.395 0.844 29 0.801 1.381 0.824 30 0.819 1.337 0.764 31 0.849 1.266 0.676 32 0.880 1.195 0.599 33 0.899 1.152 0.556 34 0.918 1.113 0.519 35 0.944 1.059 0.472 36 0.967 1.014 0.435 0.452597e-79 -79.344289 -182.696976 0.372942e+23 22.571641 51.973124 0.354220e-93 -93.450727 -215.178251 1 0.512240e+01 0.709473 1.633622 2 0.388601e+01 0.589504 1.357383 3 0.378586e+01 0.578164 1.331272 4 0.331675e+01 0.520713 1.198985 5 0.299584e+01 0.476519 1.097225 6 0.285051e+01 0.454923 1.047498 7 0.253513e+01 0.404001 0.930247 8 0.194250e+01 0.288360 0.663974 9 0.118824e+01 0.074903 0.172471 10 0.116677e+01 0.066987 0.154243 11 0.113344e+01 0.054400 0.125261 12 0.111047e+01 0.045507 0.104783 13 0.104798e+01 0.020353 0.046865 14 0.102450e+01 0.010513 0.024206 15 0.998339e+00 -0.000722 -0.001663 16 0.982180e+00 -0.007809 -0.017981 17 0.858134e+00 -0.066445 -0.152995 18 0.832543e+00 -0.079593 -0.183270 19 0.820069e+00 -0.086150 -0.198367 20 0.790315e+00 -0.102200 -0.235324 21 0.759502e+00 -0.119471 -0.275092 22 0.738322e+00 -0.131754 -0.303376 23 0.726736e+00 -0.138623 -0.319192 24 0.703390e+00 -0.152804 -0.351844 25 0.687770e+00 -0.162557 -0.374301 26 0.658917e+00 -0.181169 -0.417158 27 0.412568e+00 -0.384504 -0.885354 28 0.399749e+00 -0.398213 -0.916919 29 0.391866e+00 -0.406863 -0.936836 30 0.368826e+00 -0.433179 -0.997431 31 0.335599e+00 -0.474180 -1.091839 32 0.306116e+00 -0.514114 -1.183791 33 0.289889e+00 -0.537768 -1.238258 34 0.275751e+00 -0.559482 -1.288256 35 0.257674e+00 -0.588930 -1.356062 36 0.243303e+00 -0.613853 -1.413449 0.291879e+09 8.465202 19.491848 1 0.564674e+01 0.751798 1.731078 2 0.441804e+01 0.645230 1.485697 3 0.431873e+01 0.635356 1.462962 4 0.385423e+01 0.585937 1.349170 5 0.353728e+01 0.548669 1.263358 6 0.339403e+01 0.530716 1.222018 7 0.308397e+01 0.489110 1.126218 8 0.250582e+01 0.398949 0.918614 9 0.178915e+01 0.252647 0.581741 10 0.176939e+01 0.247825 0.570637 11 0.173883e+01 0.240257 0.553212 12 0.171784e+01 0.234984 0.541070 13 0.166115e+01 0.220408 0.507508 14 0.164000e+01 0.214844 0.494697 15 0.161655e+01 0.208589 0.480293 16 0.160212e+01 0.204696 0.471330 17 0.149317e+01 0.174110 0.400904 18 0.147115e+01 0.167656 0.386043 19 0.146048e+01 0.164494 0.378762 20 0.143520e+01 0.156912 0.361304 21 0.140931e+01 0.149006 0.343100 22 0.139169e+01 0.143544 0.330522 23 0.138213e+01 0.140547 0.323622 24 0.136299e+01 0.134494 0.309683 25 0.135031e+01 0.130434 0.300335 26 0.132715e+01 0.122919 0.283031 27 0.114824e+01 0.060032 0.138229 28 0.114016e+01 0.056964 0.131165 29 0.113526e+01 0.055096 0.126864 30 0.112132e+01 0.049728 0.114502 31 0.110218e+01 0.042254 0.097294 32 0.108627e+01 0.035936 0.082745 33 0.107796e+01 0.032602 0.075069 34 0.107100e+01 0.029789 0.068591 35 0.106249e+01 0.026325 0.060616 36 0.105605e+01 0.023686 0.054539 0.100000e+01 0.000000 0.000000 0.811164e+08 7.909109 18.211396 0.157518e+07 6.197330 14.269880 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0246 2.1122 1.7345 2.7332 -58.3606 -60.3088 -58.7288 2.3077 10.1163 0.3546 0.7722 -1.1761 0.4040 2.3077 10.1163 0.3546 -0.6568 44.5373 10.5999 3.7465 59.5002 23.0248 -1.5352 -59.3359 -5.9330 -4.3500 -1085.5547 -821.8865 -592.3341 -85.9500 137.4153 66.3867 6.9618 19.7535 -2.7327 -319.5306 -309.6889 -237.4115 0.8733 14.8880 29.3088 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3305987 1.253E-9 1.455E-5 0.2215719 0.2436699 -688.0869289 -688.0859847 -688.158099 -1.2288756,1.0379638,0.1909118,0.1874635,3.3555614,6.8968812 C01[X(H18O9)] -0.5039204 0.257837 -0.9142832 -1.1628339 -0.0714317 -0.016485 -0.0862152 -0.9175118 -0.0579462 -0.0185265 -0.060842 -1.113085 0.3935741 -0.0352143 -0.0061973 -0.0162159 0.6662941 0.2278117 0.0112089 0.2911598 0.5860817 0.4522816 0.0636138 -0.1177869 0.0476234 0.4551502 -0.1792148 -0.1353951 -0.2453706 0.7580035 0.4204477 -0.2873885 0.0716662 -0.2595931 0.9856796 -0.1919782 0.0638949 -0.1961447 0.4686266 1.0262294 0.2282254 0.1761071 0.2506064 0.4474831 0.0191765 0.198244 0.0135714 0.4298399 0.3390081 -0.0343022 -0.0755735 -0.0426546 0.3927491 -0.0392915 -0.0185433 -0.0038434 0.3560811 -1.1794907 -0.0022993 -0.0648432 0.0145065 -1.0970334 0.0511314 -0.0490849 0.0638057 -0.8914196 0.3972302 0.0943839 0.0933498 0.057245 0.6769056 0.210717 0.0670383 0.1674041 0.5266999 -1.0048833 0.0052227 0.1525716 0.0105177 -1.0977483 0.0298394 0.153119 0.042977 -1.0439776 0.6807666 -0.1934494 0.0610186 -0.2300835 0.5605046 -0.0968248 0.0312064 -0.060333 0.3886947 0.6866109 0.1788575 -0.1940707 0.2109999 0.4942233 -0.1679638 -0.1681977 -0.1350522 0.5117282 0.3975349 0.0348244 -0.0031297 0.0698873 0.6673737 0.2507574 0.0264036 0.2210829 0.5839345 -1.1147885 -0.0827271 -0.1936182 -0.0656586 -1.074841 0.1618985 -0.1698073 0.1595835 -0.7910659 0.3555923 0.0615587 0.0533635 0.016358 0.3730563 -0.0653081 0.0095255 -0.0622527 0.3525869 -0.8578581 0.0393189 0.0285046 0.0846499 -1.1863952 0.0488155 0.0198583 0.0345044 -1.0471702 0.3189218 -0.0250074 -0.0215918 -0.0815201 0.3498842 -0.0043645 -0.0060934 0.0128937 0.4171492 -0.9543296 0.0720122 0.1837746 0.075246 -1.0764831 0.0884152 0.1329223 0.0722632 -1.043499 0.5365988 0.1202223 -0.3022624 0.119031 0.5381104 -0.2384743 -0.3182354 -0.2576006 0.7789953 -1.0134301 -0.1599192 -0.0023849 -0.1263237 -1.0019512 0.0848279 -0.0101536 0.118331 -1.0527785 0.3623581 0.0793503 0.0293913 0.0285212 0.328487 -0.0006528 0.0385734 -0.0510344 0.3953903 0.5874742 0.2633634 -0.2066567 0.2797635 0.5926684 -0.2884437 -0.2071713 -0.2677599 0.6792418 -1.0924243 0.0670072 -0.0463696 0.0722647 -1.1278684 0.0230823 -0.0877928 0.045104 -0.8734125 0.9193302 -0.3147856 0.1566438 -0.3188243 0.6242345 -0.0890171 0.1378129 -0.0742439 0.3381396 0.3998467 0.0164451 -0.0235556 0.0167518 0.4100687 0.0205311 0.0378661 -0.0138423 0.2715478 -1.1369862 -0.136772 -0.0268686 -0.145657 -0.9473465 0.0903709 -0.0404224 0.0679794 -1.1284617 0.4906419 0.1822213 0.1477724 0.1461768 0.5521723 0.201156 0.1323326 0.237159 0.6501828 0.7525771 -0.1633305 0.1472309 -0.1274032 0.4121341 -0.089051 0.1694176 -0.1194995 0.4919462 99.6124965|0.6077276|100.9158342|0.6555754|-0.5294131|97.9244788 -0.000008509 0.000012292 0.000013438 0.000018773 -0.000009332 0.000001453 -0.000001036 0.000000518 0.000001196 -0.000003743 0.000013216 -0.000009668 0.000006644 -0.000004437 -0.000005344 0.000000069 -0.000010505 -0.000007132 -0.000024141 0.000022560 -0.000002055 0.000030643 0.000004614 -0.000004806 -0.000029130 -0.000011351 0.000016206 -0.000006882 0.000018106 -0.000044758 0.000027828 -0.000020063 0.000011994 0.000012476 -0.000006440 0.000007295 0.000007000 -0.000009287 0.000001896 0.000009736 0.000001458 0.000008178 -0.000001330 -0.000005493 0.000005528 0.000004637 -0.000012918 0.000007660 -0.000024448 0.000032578 -0.000007074 0.000001622 0.000009920 -0.000007791 0.000001719 -0.000023095 0.000045823 -0.000009010 -0.000009812 -0.000015756 -0.000000215 0.000007642 -0.000009149 0.000003004 0.000021271 -0.000005749 -0.000014478 -0.000010112 0.000004476 -0.000005042 -0.000004968 0.000008834 -0.000025921 -0.000006786 -0.000008189 -0.000002031 -0.000004172 -0.000003597 0.000031764 0.000004596 -0.000002909 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:.9554,-2.2374,.7337;.9066,-1.5085,1.3852;1.2701,-1.7972,-.0829;-2.1948,-1.3523,-.3463;-.6811,-2.7049,.3958;1.1892,.1843,3.1863;-.4306,.6733,-2.2449;-.2441,1.4977,-1.7543;2.3486,1.3273,.3715;1.6668,1.9656,.0812;-1.1649,.261,-1.7431;2.2937,.6101,-.2922;-1.6338,-2.8979,.2121;-1.6298,-3.5342,-.5134;-2.4106,-.4274,-.6202;-3.3444,-.4292,-.8635;.8362,.0926,2.2928;1.4622,.5722,1.6973;.0917,2.7882,-.4404;-.1193,3.7284,-.4878;-.5265,2.3949,.2229;1.7736,-.7274,-1.4644;.9816,-.271,-1.8425;2.3106,-1.0128,-2.2133;-1.4649,1.3739,1.3064;-1.8494,.7291,.6769;-.7315,.8951,1.7427; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9554,-2.2374,.7337;.9066,-1.5085,1.3852;1.2701,-1.7972,-.0829;-2.1948,-1.3523,-.3463;-.6811,-2.7049,.3958;1.1892,.1843,3.1863;-.4306,.6733,-2.2449;-.2441,1.4977,-1.7543;2.3486,1.3273,.3715;1.6668,1.9656,.0812;-1.1649,.261,-1.743;2.2937,.6101,-.2922;-1.6338,-2.8979,.2121;-1.6298,-3.5342,-.5134;-2.4106,-.4274,-.6202;-3.3444,-.4292,-.8635;.8362,.0926,2.2928;1.4622,.5722,1.6973;.0917,2.7882,-.4404;-.1193,3.7284,-.4878;-.5265,2.395,.2229;1.7736,-.7274,-1.4644;.9816,-.271,-1.8425;2.3106,-1.0128,-2.2133;-1.4649,1.3739,1.3064;-1.8494,.7291,.6769;-.7315,.8951,1.7427; 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 CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.3280131367 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) -0.0259595529 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978808 0.000000 0.979537 1.539701 0.000000 3.445750 3.555445 3.503284 0.000000 1.735149 2.220582 2.204598 2.161400 0.000000 3.454605 2.487840 3.823631 5.127571 4.430826 0.000000 4.389093 4.441335 3.697284 3.289387 4.295142 5.688577 0.000000 4.645367 4.496427 3.992906 3.729647 4.740906 5.309273 0.977338 0.000000 3.844357 3.338982 3.336522 5.323374 5.043668 3.251664 3.872602 3.357128 0.000000 4.312380 3.787855 3.787220 5.109161 5.236932 3.611485 3.388137 2.690615 0.978014 0.000000 4.107472 4.148260 3.594680 2.369488 3.688582 5.463125 0.980301 1.541872 4.237091 3.775159 0.000000 3.309308 3.037470 2.624271 4.899081 4.506915 3.674345 3.352424 3.060451 0.978745 1.539393 3.766806 0.000000 2.722491 3.124087 3.119455 1.736466 0.989238 5.129785 4.498613 5.011896 5.808352 5.879151 3.744473 5.290129 0.000000 3.149626 3.760510 3.407634 2.260012 1.553860 5.954977 4.705185 5.364700 6.343902 6.439632 4.016425 5.711233 0.965043 0.000000 4.054438 4.024175 3.963919 0.988494 3.034913 5.274624 2.787719 3.112160 5.168370 4.779462 1.812849 4.828492 2.720214 3.205206 0.000000 4.930374 4.928777 4.875950 1.562454 3.722659 6.109936 3.407961 3.757449 6.084525 5.633859 2.449580 5.761557 3.190229 3.564161 0.965053 0.000000 2.806054 1.841845 3.066539 4.270814 3.705000 0.965034 4.746817 4.418165 2.739178 3.014857 4.507854 3.012368 4.401498 5.206720 4.392879 5.264266 0.000000 3.013121 2.176080 2.969853 4.610166 4.126357 1.562634 4.374197 3.960009 1.764588 2.143731 4.339862 2.156651 4.881797 5.595527 4.622556 5.537531 0.988117 0.000000 5.232649 4.739063 4.747916 4.730854 5.609907 4.597580 2.828729 1.871968 2.808392 1.851971 3.108458 3.100824 5.977842 6.552982 4.078422 4.726302 3.910365 3.370317 0.000000 6.183569 5.655554 5.711964 5.490110 6.517951 5.269825 3.538066 2.568135 3.548778 2.573178 3.832958 3.947719 6.833055 7.418024 4.747383 5.275273 4.675797 4.151774 0.964704 0.000000 4.890292 4.317601 4.571167 4.141184 5.105153 4.075808 3.010507 2.189476 3.070503 2.239433 2.970880 3.377068 5.407424 6.075702 3.496570 4.134875 3.382622 3.074288 0.988317 1.564877 0.000000 2.789448 3.079285 1.818441 4.170020 3.660157 4.775054 2.725686 3.017689 2.814765 3.106772 3.112765 1.852933 4.374026 4.512863 4.279031 5.161819 3.958238 3.432532 4.029466 4.938662 4.229205 0.000000 3.240962 3.457603 2.347105 3.673905 3.701183 5.053589 1.745807 2.153766 3.053706 3.028562 2.213689 2.213908 4.238190 4.385712 3.609087 4.438269 4.153805 3.670457 3.480877 4.363737 3.694246 0.989184 0.000000 3.467113 3.894384 2.497353 4.888760 4.315234 5.643227 3.218408 3.611172 3.486993 3.814439 3.731360 2.514930 4.999449 4.977351 5.017035 5.843145 4.868378 4.304100 4.744965 5.600083 5.059371 0.964763 1.566553 0.000000 4.384856 3.733436 4.412090 3.270605 4.252130 3.463122 3.764629 3.297481 3.926677 3.414528 3.260048 4.155258 4.412979 5.237240 2.801935 3.390117 2.812398 3.059934 2.733976 3.251644 1.759875 4.751919 4.313576 5.686804 0.000000 4.082917 3.620009 4.085512 2.344954 3.638255 3.978331 3.248560 3.013033 4.251420 3.774641 2.558126 4.256665 3.663034 4.431831 1.826157 2.439231 3.198260 3.468805 3.042404 3.653125 2.175154 4.453443 3.919527 5.356693 0.979758 0.000000 3.698035 2.930564 3.819328 3.399394 3.844006 2.505646 4.005002 3.581779 3.399069 3.107819 3.569309 3.657001 4.188442 5.051247 3.186088 3.920909 1.845032 2.217739 3.004575 3.657489 2.145090 4.380966 4.140981 5.342673 0.978511 1.553435 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:1.5665,-1.9964,-.0729;.9456,-1.8544,-.8162;1.0236,-1.8105,.7209;2.1982,1.3909,-.0814;2.723,-.7048,-.145;-.6734,-1.952,-2.7026;-.4259,1.3791,1.902;-1.2403,1.4153,1.363;-2.2454,-1.5339,.113;-2.5072,-.5917,.0956;.2797,1.6612,1.2827;-1.5879,-1.5795,.8366;3.3257,.0767,-.2114;3.8838,.036,.5748;1.4695,2.0566,-.0266;1.893,2.9232,-.0609;-.4401,-1.4044,-1.943;-1.1573,-1.5359,-1.2762;-2.5298,1.2583,.0151;-3.272,1.8533,-.1455;-1.8923,1.3983,-.7271;-.1715,-1.3327,2.0055;-.2221,-.3468,2.068;-.1683,-1.6663,2.9107;-.5461,1.4048,-1.8606;.1969,1.6576,-1.2741;-.4483,.44,-1.9912; 0.7994159 0.6496636 0.5845406 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= 2.52D-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 -688.330598714311 -688.330598714 1 6.859658284547e+02 -2.850178741770e+03 8.645703366054e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT65.200S Sat Oct 1 13:03:24 2022 -19.12843 -19.12808 -19.12764 -19.12724 -19.12222 -19.11568 -19.11511 -19.11381 -19.11379 -1.02803 -1.02025 -1.01723 -1.01713 -1.00854 -1.00177 -0.99912 -0.99435 -0.99040 -0.54199 -0.53944 -0.53890 -0.53828 -0.52850 -0.52514 -0.52338 -0.52216 -0.51946 -0.44474 -0.43103 -0.41515 -0.41292 -0.40288 -0.38831 -0.38672 -0.38398 -0.36402 -0.32913 -0.32786 -0.32702 -0.32631 -0.32232 -0.31906 -0.31787 -0.31580 -0.31500 0.00496 0.04091 0.04806 0.05065 0.07322 0.09071 0.09491 0.10133 0.10420 0.11655 0.12297 0.13443 0.13958 0.14087 0.14919 0.15326 0.15720 0.17059 0.17507 0.18759 0.19513 0.19752 0.20101 0.20591 0.21621 0.21846 0.22459 0.23612 0.23858 0.24767 0.24896 0.25421 0.25727 0.25918 0.26832 0.27018 0.28121 0.28312 0.28482 0.29133 0.29281 0.29551 0.30359 0.30602 0.32742 0.33869 0.37054 0.42206 0.44854 0.45746 0.46758 0.47221 0.49184 0.49571 0.50799 0.52852 0.53696 0.55148 0.55560 0.56517 0.57782 0.58321 0.59130 0.59766 0.60221 0.61923 0.63140 0.64508 0.64982 0.66688 0.67181 0.68546 0.93322 0.94084 0.95971 0.97142 0.97884 0.98276 0.99143 0.99744 1.00681 1.02351 1.03659 1.04339 1.04760 1.05498 1.06000 1.06553 1.07123 1.08023 1.08328 1.08634 1.10913 1.11185 1.11697 1.12337 1.13953 1.14698 1.17018 1.21380 1.22444 1.25060 1.27184 1.28080 1.28665 1.29900 1.31487 1.32007 1.32689 1.33973 1.34382 1.36679 1.37710 1.39392 1.40281 1.41502 1.42842 1.43913 1.44996 1.48261 1.48667 1.49959 1.50499 1.53144 1.54957 1.56982 1.58366 1.59533 1.60546 1.61895 1.62573 1.64602 1.65791 1.68461 1.70629 1.72822 1.74666 1.76872 1.79039 1.79209 1.81567 1.82353 1.83146 1.86009 2.02320 2.04055 2.04758 2.05277 2.05964 2.19046 2.22221 2.23524 2.27292 2.30995 2.32737 2.33395 2.34759 2.36135 2.39984 2.40805 2.44072 2.45609 2.52856 2.55280 2.56548 2.57854 2.60174 2.67260 2.68381 2.69621 2.70610 2.72803 2.73905 2.76861 2.78152 2.80578 2.80800 2.83217 2.84503 2.86825 3.06846 3.07266 3.08065 3.08667 3.09576 3.10131 3.11316 3.11675 3.12372 3.12857 3.14575 3.15103 3.15465 3.16374 3.16934 3.17295 3.18255 3.20607 3.29422 3.30360 3.31450 3.32242 3.32621 3.34826 3.36284 3.36802 3.39708 3.67870 3.68356 3.70926 3.71400 3.72224 3.73339 3.73813 3.74875 3.76006 3.90606 3.91115 3.91849 3.92718 3.92896 3.94617 3.94887 3.95800 3.96400 5.00221 5.01575 5.02034 5.02235 5.02896 5.03428 5.04090 5.05774 5.07349 5.36647 5.39530 5.42720 5.42992 5.44743 5.46380 5.47621 5.49121 5.51497 5.65530 5.65990 5.66724 5.67542 5.67843 5.68992 5.72169 5.73159 5.77283 49.87713 49.91459 49.91711 49.92416 49.92855 49.93144 49.93723 49.94645 49.97455 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 -0.731190 0.358888 0.375981 0.435373 0.424166 0.345180 -0.730175 0.364370 -0.725249 0.373520 0.386309 0.370901 -0.757372 0.319222 -0.779583 0.343907 -0.754761 0.397343 -0.774293 0.356796 0.400863 -0.769418 0.401652 0.349916 -0.760781 0.391470 0.386964 -0.00000 -0.0246 2.1122 1.7345 2.7332 -58.3606 -60.3088 -58.7288 2.3077 10.1163 0.3546 0.7722 -1.1761 0.4040 2.3077 10.1163 0.3546 -0.6568 44.5373 10.5999 3.7465 59.5002 23.0248 -1.5352 -59.3359 -5.9330 -4.3500 -1085.5548 -821.8866 -592.3341 -85.9500 137.4153 66.3867 6.9618 19.7535 -2.7327 -319.5306 -309.6889 -237.4115 0.8733 14.8880 29.3088 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3305987 RMSD=1.742e-09 Dipole=-0.5039204,0.2578371,-0.9142829 Quadrupole=-1.2288754,1.0379647,0.1909107,0.1874625,3.355561,6.8968819 PG=C01 [X(H18O9)] 0 0.9553594798 -2.2373535764 0.7336613979 0 0.9065890815 -1.5085183169 1.3851872734 0 1.2701109454 -1.7972295616 -0.0828647847 0 -2.1948055284 -1.3523239047 -0.3463277979 0 -0.681092968 -2.7049295592 0.3958183021 0 1.1892169157 0.1842891061 3.1862623908 0 -0.4305562735 0.6732755038 -2.2448642409 0 -0.2441283057 1.497738933 -1.754258801 0 2.3485991478 1.3273111112 0.371541928 0 1.666838849 1.9655803258 0.0811526996 0 -1.1648689271 0.2610169338 -1.743050289 0 2.2937353289 0.6100886339 -0.2921772546 0 -1.6337795289 -2.8978739757 0.2120983209 0 -1.629814102 -3.5341835483 -0.5134373528 0 -2.4105650842 -0.427356488 -0.6201949679 0 -3.3444294103 -0.4292260351 -0.8635488299 0 0.8361896764 0.092624742 2.292808386 0 1.4621612251 0.5721604044 1.6973423035 0 0.0917057735 2.7882065112 -0.4404203184 0 -0.119263711 3.7283682444 -0.4877597743 0 -0.5264723466 2.3949499678 0.2228858123 0 1.7736256197 -0.7273648096 -1.4643818846 0 0.9816382984 -0.2709950566 -1.8424938384 0 2.3106492373 -1.0128286858 -2.2133036453 0 -1.464876851 1.3739275857 1.3064315807 0 -1.8494381911 0.72914313 0.6769149451 0 -0.731478125 0.895053695 1.7426538748 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9554,-2.2374,.7337;.9066,-1.5085,1.3852;1.2701,-1.7972,-.0829;-2.1948,-1.3523,-.3463;-.6811,-2.7049,.3958;1.1892,.1843,3.1863;-.4306,.6733,-2.2449;-.2441,1.4977,-1.7543;2.3486,1.3273,.3715;1.6668,1.9656,.0812;-1.1649,.261,-1.743;2.2937,.6101,-.2922;-1.6338,-2.8979,.2121;-1.6298,-3.5342,-.5134;-2.4106,-.4274,-.6202;-3.3444,-.4292,-.8635;.8362,.0926,2.2928;1.4622,.5722,1.6973;.0917,2.7882,-.4404;-.1193,3.7284,-.4878;-.5265,2.395,.2229;1.7736,-.7274,-1.4644;.9816,-.271,-1.8425;2.3106,-1.0128,-2.2133;-1.4649,1.3739,1.3064;-1.8494,.7291,.6769;-.7315,.8951,1.7427; 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 CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.3280131367 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) -0.0259595529 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978808 0.000000 0.979537 1.539701 0.000000 3.445750 3.555445 3.503284 0.000000 1.735149 2.220582 2.204598 2.161400 0.000000 3.454605 2.487840 3.823631 5.127571 4.430826 0.000000 4.389093 4.441335 3.697284 3.289387 4.295142 5.688577 0.000000 4.645367 4.496427 3.992906 3.729647 4.740906 5.309273 0.977338 0.000000 3.844357 3.338982 3.336522 5.323374 5.043668 3.251664 3.872602 3.357128 0.000000 4.312380 3.787855 3.787220 5.109161 5.236932 3.611485 3.388137 2.690615 0.978014 0.000000 4.107472 4.148260 3.594680 2.369488 3.688582 5.463125 0.980301 1.541872 4.237091 3.775159 0.000000 3.309308 3.037470 2.624271 4.899081 4.506915 3.674345 3.352424 3.060451 0.978745 1.539393 3.766806 0.000000 2.722491 3.124087 3.119455 1.736466 0.989238 5.129785 4.498613 5.011896 5.808352 5.879151 3.744473 5.290129 0.000000 3.149626 3.760510 3.407634 2.260012 1.553860 5.954977 4.705185 5.364700 6.343902 6.439632 4.016425 5.711233 0.965043 0.000000 4.054438 4.024175 3.963919 0.988494 3.034913 5.274624 2.787719 3.112160 5.168370 4.779462 1.812849 4.828492 2.720214 3.205206 0.000000 4.930374 4.928777 4.875950 1.562454 3.722659 6.109936 3.407961 3.757449 6.084525 5.633859 2.449580 5.761557 3.190229 3.564161 0.965053 0.000000 2.806054 1.841845 3.066539 4.270814 3.705000 0.965034 4.746817 4.418165 2.739178 3.014857 4.507854 3.012368 4.401498 5.206720 4.392879 5.264266 0.000000 3.013121 2.176080 2.969853 4.610166 4.126357 1.562634 4.374197 3.960009 1.764588 2.143731 4.339862 2.156651 4.881797 5.595527 4.622556 5.537531 0.988117 0.000000 5.232649 4.739063 4.747916 4.730854 5.609907 4.597580 2.828729 1.871968 2.808392 1.851971 3.108458 3.100824 5.977842 6.552982 4.078422 4.726302 3.910365 3.370317 0.000000 6.183569 5.655554 5.711964 5.490110 6.517951 5.269825 3.538066 2.568135 3.548778 2.573178 3.832958 3.947719 6.833055 7.418024 4.747383 5.275273 4.675797 4.151774 0.964704 0.000000 4.890292 4.317601 4.571167 4.141184 5.105153 4.075808 3.010507 2.189476 3.070503 2.239433 2.970880 3.377068 5.407424 6.075702 3.496570 4.134875 3.382622 3.074288 0.988317 1.564877 0.000000 2.789448 3.079285 1.818441 4.170020 3.660157 4.775054 2.725686 3.017689 2.814765 3.106772 3.112765 1.852933 4.374026 4.512863 4.279031 5.161819 3.958238 3.432532 4.029466 4.938662 4.229205 0.000000 3.240962 3.457603 2.347105 3.673905 3.701183 5.053589 1.745807 2.153766 3.053706 3.028562 2.213689 2.213908 4.238190 4.385712 3.609087 4.438269 4.153805 3.670457 3.480877 4.363737 3.694246 0.989184 0.000000 3.467113 3.894384 2.497353 4.888760 4.315234 5.643227 3.218408 3.611172 3.486993 3.814439 3.731360 2.514930 4.999449 4.977351 5.017035 5.843145 4.868378 4.304100 4.744965 5.600083 5.059371 0.964763 1.566553 0.000000 4.384856 3.733436 4.412090 3.270605 4.252130 3.463122 3.764629 3.297481 3.926677 3.414528 3.260048 4.155258 4.412979 5.237240 2.801935 3.390117 2.812398 3.059934 2.733976 3.251644 1.759875 4.751919 4.313576 5.686804 0.000000 4.082917 3.620009 4.085512 2.344954 3.638255 3.978331 3.248560 3.013033 4.251420 3.774641 2.558126 4.256665 3.663034 4.431831 1.826157 2.439231 3.198260 3.468805 3.042404 3.653125 2.175154 4.453443 3.919527 5.356693 0.979758 0.000000 3.698035 2.930564 3.819328 3.399394 3.844006 2.505646 4.005002 3.581779 3.399069 3.107819 3.569309 3.657001 4.188442 5.051247 3.186088 3.920909 1.845032 2.217739 3.004575 3.657489 2.145090 4.380966 4.140981 5.342673 0.978511 1.553435 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:1.5665,-1.9964,-.0729;.9456,-1.8544,-.8162;1.0236,-1.8105,.7209;2.1982,1.3909,-.0814;2.723,-.7048,-.145;-.6734,-1.952,-2.7026;-.4259,1.3791,1.902;-1.2403,1.4153,1.363;-2.2454,-1.5339,.113;-2.5072,-.5917,.0956;.2797,1.6612,1.2827;-1.5879,-1.5795,.8366;3.3257,.0767,-.2114;3.8838,.036,.5748;1.4695,2.0566,-.0266;1.893,2.9232,-.0609;-.4401,-1.4044,-1.943;-1.1573,-1.5359,-1.2762;-2.5298,1.2583,.0151;-3.272,1.8533,-.1455;-1.8923,1.3983,-.7271;-.1715,-1.3327,2.0055;-.2221,-.3468,2.068;-.1683,-1.6663,2.9107;-.5461,1.4048,-1.8606;.1969,1.6576,-1.2741;-.4483,.44,-1.9912; 0.7994159 0.6496636 0.5845406 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= 2.52D-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 -688.330598714311 -688.330598714 1 6.859658284547e+02 -2.850178741770e+03 8.645703366054e+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 7.8410 158.12 0.0247 0.000 45 46 0.68070 -688.042448658 2 Singlet-A 7.8504 157.93 0.0197 0.000 44 46 0.68352 3 Singlet-A 7.9264 156.42 0.0587 0.000 42 46 0.25599 43 46 0.63440 4 Singlet-A 7.9418 156.12 0.0142 0.000 42 46 0.63329 43 46 -0.24678 5 Singlet-A 8.0139 154.71 0.0276 0.000 41 46 0.66396 41 47 -0.13791 6 Singlet-A 8.1165 152.76 0.0281 0.000 40 46 0.66249 7 Singlet-A 8.1494 152.14 0.1289 0.000 37 46 -0.12238 38 46 0.28807 39 46 0.59171 8 Singlet-A 8.1742 151.68 0.1237 0.000 38 46 0.60431 39 46 -0.30270 9 Singlet-A 8.2030 151.14 0.1648 0.000 37 46 0.65165 37 47 -0.10022 10 Singlet-A 8.8880 139.50 0.0147 0.000 36 46 -0.11474 41 46 -0.14081 41 47 -0.25351 45 47 0.58095 45 50 -0.12631 11 Singlet-A 8.9499 138.53 0.0175 0.000 44 47 0.67071 12 Singlet-A 9.0032 137.71 0.0097 0.000 39 47 -0.10325 40 47 -0.17941 40 48 0.13562 41 47 -0.20323 42 47 0.49408 44 48 -0.12752 45 47 -0.16228 13 Singlet-A 9.0238 137.40 0.0440 0.000 39 47 0.10759 40 47 0.12835 41 47 -0.13192 42 47 0.10248 43 47 0.58530 45 47 -0.15356 14 Singlet-A 9.0392 137.16 0.0164 0.000 40 47 -0.11386 41 47 0.45501 42 47 0.25540 43 47 0.18692 44 48 0.17265 45 47 0.17174 45 49 -0.12129 15 Singlet-A 9.0733 136.65 0.0123 0.000 36 46 -0.15759 37 47 -0.13748 38 47 -0.16133 38 49 0.14656 41 47 -0.23679 41 49 -0.10100 44 48 0.37410 44 49 -0.14981 45 47 -0.17908 45 48 0.18510 45 49 -0.17436 16 Singlet-A 9.0883 136.42 0.0128 0.000 37 46 -0.10363 37 47 -0.16970 38 47 0.12395 38 48 0.11801 38 49 -0.10002 40 47 0.22387 42 47 0.16411 43 47 -0.11171 44 48 0.34898 45 48 -0.30216 45 49 0.18379 17 Singlet-A 9.0968 136.29 0.0149 0.000 38 49 -0.12064 39 46 0.13652 39 47 -0.15813 39 49 -0.19981 40 47 -0.10227 40 48 0.17419 40 49 0.11740 42 47 -0.19958 43 48 0.21002 44 48 0.11721 45 48 0.21523 45 49 0.36539 18 Singlet-A 9.1056 136.16 0.0367 0.000 36 46 -0.14232 37 47 0.12384 39 47 0.16191 39 48 -0.14975 40 46 -0.12687 40 47 0.21723 40 48 -0.10389 42 47 0.19903 42 48 0.16194 43 47 -0.22519 43 49 0.19405 45 48 0.33170 19 Singlet-A 9.1429 135.61 0.0090 0.000 36 46 0.41722 40 47 0.14913 42 47 0.11423 42 48 -0.24020 43 48 -0.25218 43 49 -0.16935 44 49 -0.11051 45 48 0.23153 20 Singlet-A 9.1551 135.43 0.0244 0.000 36 46 0.17730 37 46 0.12612 37 47 0.42233 37 48 0.13582 38 47 -0.12588 40 47 -0.10794 41 48 -0.14465 42 49 0.10566 44 48 0.30512 45 48 -0.14172 45 49 0.10660 PT3103.300S Sat Oct 1 13:09:56 2022 -19.12843 -19.12808 -19.12764 -19.12724 -19.12222 -19.11568 -19.11511 -19.11381 -19.11379 -1.02803 -1.02025 -1.01723 -1.01713 -1.00854 -1.00177 -0.99912 -0.99435 -0.99040 -0.54199 -0.53944 -0.53890 -0.53828 -0.52850 -0.52514 -0.52338 -0.52216 -0.51946 -0.44474 -0.43103 -0.41515 -0.41292 -0.40288 -0.38831 -0.38672 -0.38398 -0.36402 -0.32913 -0.32786 -0.32702 -0.32631 -0.32232 -0.31906 -0.31787 -0.31580 -0.31500 0.00496 0.04091 0.04806 0.05065 0.07322 0.09071 0.09491 0.10133 0.10420 0.11655 0.12297 0.13443 0.13958 0.14087 0.14919 0.15326 0.15720 0.17059 0.17507 0.18759 0.19513 0.19752 0.20101 0.20591 0.21621 0.21846 0.22459 0.23612 0.23858 0.24767 0.24896 0.25421 0.25727 0.25918 0.26832 0.27018 0.28121 0.28312 0.28482 0.29133 0.29281 0.29551 0.30359 0.30602 0.32742 0.33869 0.37054 0.42206 0.44854 0.45746 0.46758 0.47221 0.49184 0.49571 0.50799 0.52852 0.53696 0.55148 0.55560 0.56517 0.57782 0.58321 0.59130 0.59766 0.60221 0.61923 0.63140 0.64508 0.64982 0.66688 0.67181 0.68546 0.93322 0.94084 0.95971 0.97142 0.97884 0.98276 0.99143 0.99744 1.00681 1.02351 1.03659 1.04339 1.04760 1.05498 1.06000 1.06553 1.07123 1.08023 1.08328 1.08634 1.10913 1.11185 1.11697 1.12337 1.13953 1.14698 1.17018 1.21380 1.22444 1.25060 1.27184 1.28080 1.28665 1.29900 1.31487 1.32007 1.32689 1.33973 1.34382 1.36679 1.37710 1.39392 1.40281 1.41502 1.42842 1.43913 1.44996 1.48261 1.48667 1.49959 1.50499 1.53144 1.54957 1.56982 1.58366 1.59533 1.60546 1.61895 1.62573 1.64602 1.65791 1.68461 1.70629 1.72822 1.74666 1.76872 1.79039 1.79209 1.81567 1.82353 1.83146 1.86009 2.02320 2.04055 2.04758 2.05277 2.05964 2.19046 2.22221 2.23524 2.27292 2.30995 2.32737 2.33395 2.34759 2.36135 2.39984 2.40805 2.44072 2.45609 2.52856 2.55280 2.56548 2.57854 2.60174 2.67260 2.68381 2.69621 2.70610 2.72803 2.73905 2.76861 2.78152 2.80578 2.80800 2.83217 2.84503 2.86825 3.06846 3.07266 3.08065 3.08667 3.09576 3.10131 3.11316 3.11675 3.12372 3.12857 3.14575 3.15103 3.15465 3.16374 3.16934 3.17295 3.18255 3.20607 3.29422 3.30360 3.31450 3.32242 3.32621 3.34826 3.36284 3.36802 3.39708 3.67870 3.68356 3.70926 3.71400 3.72224 3.73339 3.73813 3.74875 3.76006 3.90606 3.91115 3.91849 3.92718 3.92896 3.94617 3.94887 3.95800 3.96400 5.00221 5.01575 5.02034 5.02235 5.02896 5.03428 5.04090 5.05774 5.07349 5.36647 5.39530 5.42720 5.42992 5.44743 5.46380 5.47621 5.49121 5.51497 5.65530 5.65990 5.66724 5.67542 5.67843 5.68992 5.72169 5.73159 5.77283 49.87713 49.91459 49.91711 49.92416 49.92855 49.93144 49.93723 49.94645 49.97455 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 -0.731190 0.358888 0.375981 0.435373 0.424166 0.345180 -0.730175 0.364370 -0.725249 0.373520 0.386309 0.370901 -0.757372 0.319222 -0.779583 0.343907 -0.754761 0.397343 -0.774293 0.356796 0.400863 -0.769418 0.401652 0.349916 -0.760781 0.391470 0.386964 -0.00000 -0.0246 2.1122 1.7345 2.7332 -58.3606 -60.3088 -58.7288 2.3077 10.1163 0.3546 0.7722 -1.1761 0.4040 2.3077 10.1163 0.3546 -0.6568 44.5373 10.5999 3.7465 59.5002 23.0248 -1.5352 -59.3359 -5.9330 -4.3500 -1085.5548 -821.8866 -592.3341 -85.9500 137.4153 66.3867 6.9618 19.7535 -2.7327 -319.5306 -309.6889 -237.4115 0.8733 14.8880 29.3088 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3305987 RMSD=1.742e-09 PG=C01 [X(H18O9)] 0 0.9553594798 -2.2373535764 0.7336613979 0 0.9065890815 -1.5085183169 1.3851872734 0 1.2701109454 -1.7972295616 -0.0828647847 0 -2.1948055284 -1.3523239047 -0.3463277979 0 -0.681092968 -2.7049295592 0.3958183021 0 1.1892169157 0.1842891061 3.1862623908 0 -0.4305562735 0.6732755038 -2.2448642409 0 -0.2441283057 1.497738933 -1.754258801 0 2.3485991478 1.3273111112 0.371541928 0 1.666838849 1.9655803258 0.0811526996 0 -1.1648689271 0.2610169338 -1.743050289 0 2.2937353289 0.6100886339 -0.2921772546 0 -1.6337795289 -2.8978739757 0.2120983209 0 -1.629814102 -3.5341835483 -0.5134373528 0 -2.4105650842 -0.427356488 -0.6201949679 0 -3.3444294103 -0.4292260351 -0.8635488299 0 0.8361896764 0.092624742 2.292808386 0 1.4621612251 0.5721604044 1.6973423035 0 0.0917057735 2.7882065112 -0.4404203184 0 -0.119263711 3.7283682444 -0.4877597743 0 -0.5264723466 2.3949499678 0.2228858123 0 1.7736256197 -0.7273648096 -1.4643818846 0 0.9816382984 -0.2709950566 -1.8424938384 0 2.3106492373 -1.0128286858 -2.2133036453 0 -1.464876851 1.3739275857 1.3064315807 0 -1.8494381911 0.72914313 0.6769149451 0 -0.731478125 0.895053695 1.7426538748 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9554,-2.2374,.7337;.9066,-1.5085,1.3852;1.2701,-1.7972,-.0829;-2.1948,-1.3523,-.3463;-.6811,-2.7049,.3958;1.1892,.1843,3.1863;-.4306,.6733,-2.2449;-.2441,1.4977,-1.7543;2.3486,1.3273,.3715;1.6668,1.9656,.0812;-1.1649,.261,-1.743;2.2937,.6101,-.2922;-1.6338,-2.8979,.2121;-1.6298,-3.5342,-.5134;-2.4106,-.4274,-.6202;-3.3444,-.4292,-.8635;.8362,.0926,2.2928;1.4622,.5722,1.6973;.0917,2.7882,-.4404;-.1193,3.7284,-.4878;-.5265,2.395,.2229;1.7736,-.7274,-1.4644;.9816,-.271,-1.8425;2.3106,-1.0128,-2.2133;-1.4649,1.3739,1.3064;-1.8494,.7291,.6769;-.7315,.8951,1.7427; 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 CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 513 A 513 720 567 45 45 611.3280131367 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) -0.0259595529 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978808 0.000000 0.979537 1.539701 0.000000 3.445750 3.555445 3.503284 0.000000 1.735149 2.220582 2.204598 2.161400 0.000000 3.454605 2.487840 3.823631 5.127571 4.430826 0.000000 4.389093 4.441335 3.697284 3.289387 4.295142 5.688577 0.000000 4.645367 4.496427 3.992906 3.729647 4.740906 5.309273 0.977338 0.000000 3.844357 3.338982 3.336522 5.323374 5.043668 3.251664 3.872602 3.357128 0.000000 4.312380 3.787855 3.787220 5.109161 5.236932 3.611485 3.388137 2.690615 0.978014 0.000000 4.107472 4.148260 3.594680 2.369488 3.688582 5.463125 0.980301 1.541872 4.237091 3.775159 0.000000 3.309308 3.037470 2.624271 4.899081 4.506915 3.674345 3.352424 3.060451 0.978745 1.539393 3.766806 0.000000 2.722491 3.124087 3.119455 1.736466 0.989238 5.129785 4.498613 5.011896 5.808352 5.879151 3.744473 5.290129 0.000000 3.149626 3.760510 3.407634 2.260012 1.553860 5.954977 4.705185 5.364700 6.343902 6.439632 4.016425 5.711233 0.965043 0.000000 4.054438 4.024175 3.963919 0.988494 3.034913 5.274624 2.787719 3.112160 5.168370 4.779462 1.812849 4.828492 2.720214 3.205206 0.000000 4.930374 4.928777 4.875950 1.562454 3.722659 6.109936 3.407961 3.757449 6.084525 5.633859 2.449580 5.761557 3.190229 3.564161 0.965053 0.000000 2.806054 1.841845 3.066539 4.270814 3.705000 0.965034 4.746817 4.418165 2.739178 3.014857 4.507854 3.012368 4.401498 5.206720 4.392879 5.264266 0.000000 3.013121 2.176080 2.969853 4.610166 4.126357 1.562634 4.374197 3.960009 1.764588 2.143731 4.339862 2.156651 4.881797 5.595527 4.622556 5.537531 0.988117 0.000000 5.232649 4.739063 4.747916 4.730854 5.609907 4.597580 2.828729 1.871968 2.808392 1.851971 3.108458 3.100824 5.977842 6.552982 4.078422 4.726302 3.910365 3.370317 0.000000 6.183569 5.655554 5.711964 5.490110 6.517951 5.269825 3.538066 2.568135 3.548778 2.573178 3.832958 3.947719 6.833055 7.418024 4.747383 5.275273 4.675797 4.151774 0.964704 0.000000 4.890292 4.317601 4.571167 4.141184 5.105153 4.075808 3.010507 2.189476 3.070503 2.239433 2.970880 3.377068 5.407424 6.075702 3.496570 4.134875 3.382622 3.074288 0.988317 1.564877 0.000000 2.789448 3.079285 1.818441 4.170020 3.660157 4.775054 2.725686 3.017689 2.814765 3.106772 3.112765 1.852933 4.374026 4.512863 4.279031 5.161819 3.958238 3.432532 4.029466 4.938662 4.229205 0.000000 3.240962 3.457603 2.347105 3.673905 3.701183 5.053589 1.745807 2.153766 3.053706 3.028562 2.213689 2.213908 4.238190 4.385712 3.609087 4.438269 4.153805 3.670457 3.480877 4.363737 3.694246 0.989184 0.000000 3.467113 3.894384 2.497353 4.888760 4.315234 5.643227 3.218408 3.611172 3.486993 3.814439 3.731360 2.514930 4.999449 4.977351 5.017035 5.843145 4.868378 4.304100 4.744965 5.600083 5.059371 0.964763 1.566553 0.000000 4.384856 3.733436 4.412090 3.270605 4.252130 3.463122 3.764629 3.297481 3.926677 3.414528 3.260048 4.155258 4.412979 5.237240 2.801935 3.390117 2.812398 3.059934 2.733976 3.251644 1.759875 4.751919 4.313576 5.686804 0.000000 4.082917 3.620009 4.085512 2.344954 3.638255 3.978331 3.248560 3.013033 4.251420 3.774641 2.558126 4.256665 3.663034 4.431831 1.826157 2.439231 3.198260 3.468805 3.042404 3.653125 2.175154 4.453443 3.919527 5.356693 0.979758 0.000000 3.698035 2.930564 3.819328 3.399394 3.844006 2.505646 4.005002 3.581779 3.399069 3.107819 3.569309 3.657001 4.188442 5.051247 3.186088 3.920909 1.845032 2.217739 3.004575 3.657489 2.145090 4.380966 4.140981 5.342673 0.978511 1.553435 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:1.5665,-1.9964,-.0729;.9456,-1.8544,-.8162;1.0236,-1.8105,.7209;2.1982,1.3909,-.0814;2.723,-.7048,-.145;-.6734,-1.952,-2.7026;-.4259,1.3791,1.902;-1.2403,1.4153,1.363;-2.2454,-1.5339,.113;-2.5072,-.5917,.0956;.2797,1.6612,1.2827;-1.5879,-1.5795,.8366;3.3257,.0767,-.2114;3.8838,.036,.5748;1.4695,2.0566,-.0266;1.893,2.9232,-.0609;-.4401,-1.4044,-1.943;-1.1573,-1.5359,-1.2762;-2.5298,1.2583,.0151;-3.272,1.8533,-.1455;-1.8923,1.3983,-.7271;-.1715,-1.3327,2.0055;-.2221,-.3468,2.068;-.1683,-1.6663,2.9107;-.5461,1.4048,-1.8606;.1969,1.6576,-1.2741;-.4483,.44,-1.9912; 0.7994159 0.6496636 0.5845406 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= 1.49D-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= 561 561 561 561 561 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.337713704177 -688.354486450042 -0.016772745864 -688.354556974281 -0.000070524240 -688.354569254135 -0.000012279853 -688.354575937277 -0.000006683142 -688.354575993330 -0.000000056053 -688.354576004955 -0.000000011625 -688.354576005344 -0.000000000389 -688.354576005 8 6.859057491476e+02 -2.850365042536e+03 8.647927393874e+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. PT968S Sat Oct 1 13:11:58 2022 -19.12805 -19.12777 -19.12732 -19.12687 -19.12201 -19.11563 -19.11507 -19.11376 -19.11376 -1.02709 -1.01935 -1.01628 -1.01620 -1.00756 -1.00074 -0.99811 -0.99335 -0.98938 -0.54089 -0.53834 -0.53787 -0.53720 -0.52741 -0.52414 -0.52244 -0.52116 -0.51843 -0.44483 -0.43107 -0.41519 -0.41303 -0.40300 -0.38847 -0.38694 -0.38406 -0.36429 -0.32940 -0.32810 -0.32725 -0.32653 -0.32251 -0.31928 -0.31813 -0.31604 -0.31529 0.00392 0.03925 0.04625 0.04871 0.07132 0.08927 0.09327 0.10005 0.10361 0.11544 0.12192 0.13328 0.13785 0.13895 0.14738 0.15181 0.15558 0.16932 0.17336 0.18531 0.19276 0.19431 0.19772 0.20272 0.21315 0.21521 0.22026 0.23217 0.23539 0.24058 0.24527 0.25057 0.25470 0.25606 0.26464 0.26873 0.27728 0.27880 0.28183 0.28592 0.28861 0.29053 0.29951 0.30284 0.31992 0.32895 0.35914 0.38993 0.41416 0.44054 0.44922 0.45793 0.46633 0.47348 0.48697 0.49230 0.50400 0.51131 0.51463 0.52157 0.52514 0.54412 0.54820 0.55158 0.55891 0.56640 0.56692 0.56940 0.58586 0.58747 0.60138 0.61579 0.63537 0.64032 0.65518 0.66446 0.66875 0.68060 0.68671 0.69153 0.70164 0.72531 0.72661 0.74492 0.75442 0.77777 0.79113 0.80824 0.82383 0.83231 0.83849 0.84459 0.85347 0.85825 0.86474 0.86830 0.87185 0.88366 0.88853 0.89464 0.89981 0.90679 0.91011 0.91190 0.93296 0.93716 0.94763 0.95365 0.96012 0.96801 0.97494 0.98286 0.98758 0.99181 1.00391 1.01327 1.02845 1.03109 1.03264 1.03845 1.04153 1.05402 1.06311 1.08125 1.08538 1.08895 1.09065 1.10304 1.11057 1.11633 1.11956 1.13346 1.13917 1.14553 1.16756 1.17979 1.19126 1.19867 1.20196 1.21357 1.21904 1.22906 1.24209 1.24531 1.25576 1.27655 1.28341 1.29557 1.30393 1.33065 1.34355 1.35490 1.36737 1.37064 1.39326 1.39377 1.40436 1.41432 1.42070 1.44434 1.45984 1.46812 1.48504 1.49408 1.49561 1.50804 1.51479 1.53116 1.54272 1.55192 1.56541 1.56944 1.58092 1.58617 1.59429 1.61138 1.63601 1.66837 1.70157 1.71327 1.73963 1.74716 1.76055 1.76686 1.80312 1.82989 1.85352 1.89326 1.89983 1.96015 1.99308 2.04913 2.06289 2.08549 2.12114 2.14628 2.15997 2.19502 2.20511 2.22380 2.22669 2.25062 2.28169 2.30060 2.32272 2.35159 2.37388 2.69175 2.71754 2.72128 2.72786 2.74678 2.75277 2.76982 2.77844 2.80450 2.81448 2.82503 2.86655 2.88228 2.89837 2.94533 2.97591 2.99075 3.03251 3.09139 3.10108 3.12619 3.16411 3.17225 3.18509 3.19543 3.20709 3.22567 3.22837 3.24203 3.25939 3.28843 3.30036 3.31539 3.32811 3.33284 3.35390 3.37230 3.38077 3.40011 3.40241 3.41538 3.42977 3.43123 3.44530 3.45577 3.45942 3.46788 3.47732 3.48423 3.48948 3.49570 3.50555 3.51331 3.52596 3.53007 3.54319 3.54930 3.55909 3.58031 3.58732 3.60768 3.62450 3.63361 3.81332 3.82550 3.83019 3.83553 3.86323 3.92816 3.94223 3.97772 3.99662 4.01571 4.03330 4.04446 4.06169 4.08523 4.10661 4.13625 4.14523 4.15544 4.17018 4.18785 4.19276 4.19583 4.20134 4.22557 4.23741 4.25043 4.28665 4.32207 4.34602 4.35047 4.36224 4.36605 4.37451 4.38512 4.39965 4.43096 4.64005 4.64139 4.64545 4.65179 4.66048 4.72958 4.73900 4.76864 4.78508 4.83484 4.84944 4.85294 4.87040 4.88029 4.88520 4.90109 4.91510 4.92483 5.03943 5.04828 5.04928 5.05578 5.06189 5.13384 5.15441 5.16119 5.17133 5.19070 5.19957 5.20893 5.22538 5.23562 5.24553 5.26789 5.27310 5.27888 5.28227 5.29211 5.29510 5.29676 5.31343 5.34598 5.35176 5.36370 5.37587 5.37891 5.38261 5.39233 5.40037 5.40098 5.41946 5.42546 5.43254 5.44533 5.45688 5.46331 5.47280 5.47893 5.48866 5.52334 5.54180 5.56244 5.56487 5.57095 5.57818 5.58035 5.58647 5.59232 5.59426 5.59668 5.60555 5.61531 5.63436 5.66223 5.67683 5.69678 5.71464 5.73625 5.74859 5.75427 5.76715 5.79492 5.82105 5.83115 5.86479 5.90325 5.91297 5.92069 5.94148 5.95830 6.92930 6.94666 6.95783 6.96525 6.97703 7.00083 7.00803 7.01498 7.02232 7.02663 7.03368 7.05995 7.06360 7.07025 7.11254 7.11979 7.12910 7.19338 14.36021 14.36585 14.37948 14.38107 14.38248 14.38760 14.39078 14.39879 14.40314 14.40340 14.40721 14.41153 14.41621 14.41943 14.43274 14.43754 14.45347 14.45679 14.46022 14.46843 14.47085 14.47502 14.49600 14.50622 14.51869 14.52356 14.52751 14.66412 14.67137 14.67358 14.67617 14.67945 14.69198 14.69870 14.70576 14.71876 15.05408 15.05850 15.05976 15.06329 15.06667 15.07983 15.08397 15.08497 15.08950 50.01833 50.02189 50.02886 50.03670 50.03906 50.07333 50.08006 50.08537 50.10799 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 -0.841465 0.408501 0.419749 0.487323 0.514900 0.305537 -0.822502 0.386267 -0.805651 0.387982 0.430659 0.401125 -0.831162 0.298313 -0.767289 0.298590 -0.765978 0.466403 -0.753004 0.318236 0.452914 -0.763948 0.461887 0.312566 -0.854127 0.433111 0.421062 -0.00000 -0.0119 2.0306 1.6456 2.6137 -57.6686 -59.5659 -58.0147 2.2716 9.7179 0.3312 0.7478 -1.1495 0.4017 2.2716 9.7179 0.3312 -0.7778 43.1366 10.3697 3.6542 58.0233 21.9844 -1.5033 -57.8205 -5.9148 -4.2404 -1075.2422 -815.7581 -585.4564 -83.0434 132.3192 65.6776 5.5949 19.5349 -2.2222 -315.4901 -308.4318 -234.0801 1.1363 14.7559 27.8165 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.354576 RMSD=7.468e-09 Dipole=-0.4889683,0.2450746,-0.87077 Quadrupole=-1.1545467,0.9681571,0.1863895,0.2077253,3.2173603,6.6430899 PG=C01 [X(H18O9)] 0 0.9553594798 -2.2373535764 0.7336613979 0 0.9065890815 -1.5085183169 1.3851872734 0 1.2701109454 -1.7972295616 -0.0828647847 0 -2.1948055284 -1.3523239047 -0.3463277979 0 -0.681092968 -2.7049295592 0.3958183021 0 1.1892169157 0.1842891061 3.1862623908 0 -0.4305562735 0.6732755038 -2.2448642409 0 -0.2441283057 1.497738933 -1.754258801 0 2.3485991478 1.3273111112 0.371541928 0 1.666838849 1.9655803258 0.0811526996 0 -1.1648689271 0.2610169338 -1.743050289 0 2.2937353289 0.6100886339 -0.2921772546 0 -1.6337795289 -2.8978739757 0.2120983209 0 -1.629814102 -3.5341835483 -0.5134373528 0 -2.4105650842 -0.427356488 -0.6201949679 0 -3.3444294103 -0.4292260351 -0.8635488299 0 0.8361896764 0.092624742 2.292808386 0 1.4621612251 0.5721604044 1.6973423035 0 0.0917057735 2.7882065112 -0.4404203184 0 -0.119263711 3.7283682444 -0.4877597743 0 -0.5264723466 2.3949499678 0.2228858123 0 1.7736256197 -0.7273648096 -1.4643818846 0 0.9816382984 -0.2709950566 -1.8424938384 0 2.3106492373 -1.0128286858 -2.2133036453 0 -1.464876851 1.3739275857 1.3064315807 0 -1.8494381911 0.72914313 0.6769149451 0 -0.731478125 0.895053695 1.7426538748