Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF1 gas EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4719,-1.2559,-.0295;2.5415,-.2626,.0251;3.3662,-1.6001,-.0376;-2.6437,.7893,-.0478;-2.2289,-1.2686,-.1059;-.3167,-1.5081,-1.449;2.3797,1.365,.1186;1.829,1.5835,-.6528;-1.5607,1.9912,.0788;-.9671,1.9358,-.6907;1.7772,1.4698,.875;-.9839,1.8056,.84;-1.5346,-1.9878,-.141;-1.9963,-2.813,-.2985;-3.2254,-.0217,-.0728;-3.8,.046,.6914;.4216,-1.17,-1.9875;1.2148,-1.3678,-1.4624;.3824,1.4493,-1.8914;.4078,1.8179,-2.7757;.3555,.4567,-1.9936;.3655,-1.4582,1.8471;-.352,-1.747,1.2549;1.1751,-1.5715,1.3205;.2927,1.1545,2.0238;.3197,1.4248,2.943;.2755,.1559,2.0163; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211432/Gau-21749.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211432/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CONF1/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-solo CONF1 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 4 5 5 6 6 7 7 8 9 9 10 11 12 13 13 15 17 17 19 19 22 22 22 25 25 2 3 18 24 7 9 15 13 15 13 17 8 11 19 10 12 19 25 25 14 23 16 18 21 20 21 23 24 27 26 27 0.9972 0.9583 1.9094 1.8983 1.6383 1.6228 0.9984 1.0002 1.5966 1.8505 0.9743 0.9727 0.9727 1.9091 0.9734 0.973 1.8707 1.9034 1.8587 0.9586 1.8453 0.9584 0.9716 1.628 0.9585 0.9982 0.9741 0.9724 1.6254 0.9585 0.9988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 2 2 2 3 3 18 2 2 8 7 4 4 10 9 7 5 5 5 6 6 14 4 4 5 6 6 18 1 8 8 8 10 10 20 23 23 24 1 11 11 11 12 12 26 1 1 1 1 1 1 7 7 7 8 9 9 9 10 11 13 13 13 13 13 13 15 15 15 17 17 17 18 19 19 19 19 19 19 22 22 22 24 25 25 25 25 25 25 3 18 24 18 24 24 8 11 11 19 10 12 12 19 25 6 14 23 14 23 23 5 16 16 18 21 21 17 10 20 21 20 21 21 24 27 27 22 12 26 27 26 27 27 107.0459 98.3619 100.0451 125.9381 125.719 94.2535 103.5216 102.274 103.9903 158.0884 107.647 108.3828 104.2438 164.1757 159.1646 107.1698 106.886 108.9332 115.0897 94.5351 123.0418 105.74 105.779 116.4812 104.4327 108.5441 103.8045 158.6018 96.4273 123.4695 99.0192 120.7495 107.7507 106.7814 104.443 108.4788 102.6049 159.1409 95.3499 120.6714 100.0474 122.1008 109.4899 106.8322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 9 13 13 9 17 13 22 1 9 13 13 9 17 13 22 2 4 5 6 12 21 23 27 2 4 5 6 12 21 23 27 7 15 15 17 25 19 22 25 7 15 15 17 25 19 22 25 4 1 7 9 5 2 8 2 4 1 7 9 5 2 8 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 170.3376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.6759 174.6927 173.9059 171.3555 173.0058 166.101 173.2164 179.5991 176.7363 178.8975 169.8418 169.4125 181.8278 180.8662 178.5153 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 3 3 18 18 24 24 2 3 24 2 3 18 10 10 12 12 4 4 4 10 10 10 6 6 14 14 23 23 5 5 14 14 23 23 2 11 2 8 7 7 7 4 12 9 9 9 7 7 7 5 5 6 6 14 14 6 21 6 6 6 18 18 18 23 27 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 7 7 7 7 7 7 18 18 18 24 24 24 15 15 15 15 25 25 25 25 25 25 15 15 15 15 15 15 17 17 17 17 17 17 8 8 11 11 19 19 19 10 10 19 19 19 25 25 25 22 22 22 22 22 22 18 18 19 19 19 19 19 19 24 24 25 25 25 25 25 25 8 11 8 11 8 11 17 17 17 22 22 22 5 16 5 16 11 26 27 11 26 27 4 16 4 16 4 16 18 21 18 21 18 21 19 19 25 25 10 20 21 19 19 8 20 21 12 26 27 24 27 24 27 24 27 1 1 8 10 20 8 10 20 1 1 11 12 26 11 12 26 125.555 -127.8128 -6.7433 99.8889 -101.491 5.1412 -45.7987 -163.9951 55.0209 44.3758 163.9831 -54.905 57.4451 179.8532 -53.5241 68.884 127.3693 -100.3921 26.0764 16.6151 148.8537 -84.6778 -47.4671 -163.8362 -171.5941 72.0368 52.1381 -64.231 133.4105 26.361 -105.5808 147.3697 23.3 -83.7495 46.6671 -59.9064 -43.583 63.9227 66.8214 -159.4477 -42.358 -78.2659 36.707 -53.1551 171.3827 48.4816 -70.3201 157.1414 40.5905 -132.283 -26.9949 -24.0709 81.2173 98.4692 -156.2427 -68.8237 44.8423 103.0708 4.8451 -128.4809 -6.4487 -104.6744 121.9997 70.8852 -42.2546 -103.7409 -6.0 130.4988 5.3246 103.0655 -120.4357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 617.5191958202 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= 2.77D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 17 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00214 0.00391 0.00553 0.00574 0.00680 0.00756 0.00848 0.01192 0.01317 0.01591 0.01979 0.02085 0.02245 0.02490 0.02715 0.02967 0.03125 0.03606 0.03773 0.03880 0.04163 0.04306 0.04486 0.04629 0.04648 0.04937 0.04984 0.05086 0.05275 0.05483 0.05629 0.05681 0.05831 0.06109 0.06173 0.06252 0.06475 0.06589 0.06952 0.07150 0.07605 0.07803 0.07931 0.08225 0.08459 0.08615 0.09099 0.09632 0.09800 0.10504 0.11207 0.12563 0.13088 0.13582 0.14502 0.16734 0.39626 0.41630 0.42471 0.45362 0.45896 0.46305 0.47303 0.49045 0.49376 0.50382 0.50558 0.52252 0.53546 0.55807 0.55810 0.55838 0.55861 0.58515 -1.67048100e-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 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 1.88446 1.81684 3.57148 3.56896 3.16263 3.15264 1.88050 1.87895 3.14744 3.53908 1.84345 1.84264 1.84240 3.58048 1.84337 1.84308 3.52843 3.58204 3.52128 1.81751 3.52451 1.81545 1.84156 3.15985 1.81730 1.88347 1.84342 1.84200 3.15361 1.81723 1.88440 1.87758 1.72610 1.74549 2.22920 2.22934 1.55376 1.85551 1.84304 1.82639 2.76631 1.92604 1.94511 1.83034 2.87762 2.77303 1.87692 1.86681 1.91274 2.06125 1.56145 2.15815 1.87107 1.86511 2.20643 1.83436 1.97067 1.85301 2.79043 1.62596 2.20287 1.73133 2.13484 1.83614 1.87037 1.83564 1.96267 1.84141 2.78780 1.60705 2.17736 1.74264 2.14923 1.86014 1.87110 2.91354 3.01224 2.96725 3.02722 2.99397 2.97794 2.91768 2.98513 3.13789 3.14059 3.09220 2.97305 2.97658 3.21050 3.16247 3.07424 2.17224 -2.21317 -0.18328 1.71450 -1.74095 0.15683 -0.66054 -2.76370 1.08441 0.65192 2.77462 -1.07358 1.08134 -2.80935 -0.91494 1.47756 2.24945 -1.66686 0.50261 0.23730 2.60417 -1.50954 -0.84841 -3.04513 -3.07957 1.00690 0.77597 -1.42075 2.36149 0.41865 -1.76651 2.57383 0.45532 -1.48752 0.76979 -1.17577 -0.72741 1.22710 1.22539 -2.70588 -0.62401 -1.32883 0.76788 -0.99941 2.88715 0.75329 -1.26582 2.68367 0.60555 -2.33701 -0.41491 -0.46907 1.45303 1.66706 -2.69403 -1.38544 0.70674 1.80317 0.16183 -2.17917 -0.16155 -1.80288 2.13930 1.40209 -0.67610 -1.81366 -0.18593 2.19038 0.14418 1.77191 -2.13497 0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -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 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -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 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00010 0.00020 0.00016 0.00021 0.00000 -0.00000 0.00026 0.00052 -0.00002 -0.00001 -0.00002 0.00043 0.00000 0.00000 0.00009 0.00056 0.00026 0.00001 0.00035 0.00002 0.00000 0.00021 0.00002 -0.00001 -0.00001 -0.00000 0.00018 0.00002 -0.00000 -0.00007 0.00022 0.00016 -0.00008 0.00004 -0.00017 -0.00008 -0.00004 0.00004 -0.00008 -0.00014 -0.00015 -0.00006 0.00005 -0.00022 -0.00028 -0.00004 -0.00002 0.00041 0.00003 -0.00012 0.00012 -0.00004 -0.00016 0.00001 -0.00004 -0.00006 0.00013 -0.00015 -0.00004 0.00018 -0.00016 0.00036 -0.00006 0.00000 -0.00003 -0.00003 0.00005 0.00015 0.00005 0.00012 -0.00025 0.00006 -0.00006 -0.00004 0.00018 0.00006 -0.00018 0.00007 -0.00004 -0.00001 -0.00002 -0.00001 0.00002 0.00003 -0.00020 -0.00028 -0.00003 0.00011 0.00007 0.00004 0.00005 0.00002 0.00003 0.00017 0.00018 0.00063 0.00057 0.00077 -0.00042 -0.00032 -0.00061 0.00006 -0.00004 0.00026 0.00016 -0.00019 -0.00018 -0.00033 0.00011 0.00011 -0.00004 -0.00039 -0.00035 -0.00069 -0.00066 -0.00043 -0.00040 -0.00016 0.00001 -0.00011 0.00005 -0.00011 0.00005 -0.00018 -0.00012 -0.00030 -0.00039 0.00039 -0.00004 0.00003 0.00197 0.00168 -0.00204 -0.00172 -0.00185 0.00019 0.00035 0.00029 0.00042 0.00037 0.00013 0.00008 0.00065 0.00059 -0.00078 -0.00085 0.00028 0.00037 0.00031 0.00033 0.00041 0.00036 0.00048 0.00052 -0.00019 0.00001 -0.00029 -0.00021 -0.00001 -0.00030 0.00005 0.00000 0.00015 0.00018 -0.00015 0.00030 -0.00004 0.00002 0.00007 -0.00002 0.00001 -0.00001 -0.00001 0.00015 -0.00003 -0.00001 0.00057 0.00011 0.00035 0.00001 0.00006 0.00000 -0.00000 -0.00021 0.00000 0.00004 0.00000 -0.00000 -0.00005 0.00001 0.00003 0.00010 0.00003 0.00005 -0.00010 -0.00005 0.00001 0.00006 0.00007 0.00008 0.00011 0.00006 -0.00004 -0.00002 0.00001 0.00009 -0.00006 -0.00009 0.00007 0.00014 -0.00019 0.00012 -0.00007 0.00006 -0.00016 0.00002 -0.00023 0.00013 0.00006 -0.00010 -0.00007 0.00007 -0.00006 0.00011 0.00009 0.00002 -0.00022 0.00009 0.00004 0.00001 -0.00011 0.00006 -0.00000 0.00002 0.00004 -0.00033 -0.00017 0.00018 0.00034 0.00002 -0.00031 0.00030 -0.00028 -0.00001 0.00014 0.00012 0.00018 -0.00003 0.00013 -0.00000 -0.00000 -0.00007 0.00001 -0.00003 0.00005 -0.00003 0.00005 -0.00031 -0.00041 -0.00027 0.00044 0.00059 0.00041 -0.00008 -0.00029 -0.00004 -0.00025 -0.00000 -0.00017 -0.00006 -0.00005 -0.00021 -0.00011 -0.00000 0.00012 -0.00010 0.00002 -0.00016 -0.00004 0.00000 -0.00018 -0.00012 -0.00030 -0.00004 -0.00022 0.00023 0.00009 -0.00038 -0.00025 -0.00000 -0.00026 -0.00011 0.00026 0.00024 -0.00023 0.00002 -0.00017 0.00016 0.00024 0.00019 0.00010 0.00022 0.00001 0.00012 0.00012 0.00023 0.00052 0.00033 -0.00017 -0.00004 -0.00021 -0.00011 0.00002 -0.00014 -0.00059 -0.00039 0.00017 0.00015 0.00030 0.00010 0.00009 0.00023 0.00005 0.00002 0.00025 0.00038 0.00001 0.00051 -0.00004 0.00001 0.00034 0.00050 -0.00001 -0.00002 -0.00002 0.00058 -0.00003 -0.00001 0.00066 0.00067 0.00061 0.00003 0.00041 0.00002 0.00000 0.00000 0.00002 0.00004 -0.00001 -0.00001 0.00013 0.00002 0.00003 0.00003 0.00024 0.00021 -0.00018 -0.00001 -0.00016 -0.00002 0.00003 0.00012 0.00003 -0.00008 -0.00019 -0.00007 0.00006 -0.00013 -0.00034 -0.00014 0.00005 0.00055 -0.00015 -0.00001 0.00005 0.00002 -0.00032 0.00003 -0.00027 0.00007 0.00019 -0.00025 -0.00011 0.00026 -0.00022 0.00047 0.00004 0.00003 -0.00025 0.00006 0.00009 0.00016 -0.00005 0.00018 -0.00025 0.00008 -0.00002 -0.00037 0.00000 0.00024 0.00016 0.00009 -0.00035 0.00029 -0.00030 -0.00002 0.00016 0.00014 -0.00002 -0.00030 0.00010 0.00010 0.00007 -0.00003 0.00005 -0.00001 0.00008 0.00014 0.00023 0.00032 0.00015 0.00051 0.00002 0.00027 -0.00020 -0.00002 -0.00033 0.00022 -0.00009 -0.00019 -0.00035 -0.00039 0.00006 -0.00010 -0.00015 -0.00039 -0.00023 -0.00079 -0.00064 -0.00059 -0.00044 -0.00016 -0.00018 -0.00023 -0.00025 -0.00015 -0.00017 0.00005 -0.00003 -0.00068 -0.00064 0.00038 -0.00030 -0.00008 0.00223 0.00192 -0.00227 -0.00170 -0.00202 0.00035 0.00058 0.00048 0.00052 0.00058 0.00014 0.00020 0.00076 0.00082 -0.00026 -0.00052 0.00011 0.00033 0.00011 0.00022 0.00044 0.00022 -0.00011 0.00013 -0.00002 0.00016 0.00001 -0.00010 0.00008 -0.00007 1.88451 1.81686 3.57173 3.56935 3.16264 3.15315 1.88047 1.87897 3.14777 3.53958 1.84344 1.84263 1.84237 3.58106 1.84334 1.84307 3.52910 3.58271 3.52189 1.81754 3.52492 1.81547 1.84156 3.15986 1.81732 1.88351 1.84342 1.84199 3.15374 1.81725 1.88443 1.87761 1.72634 1.74569 2.22902 2.22933 1.55361 1.85549 1.84307 1.82651 2.76634 1.92596 1.94492 1.83027 2.87768 2.77290 1.87658 1.86667 1.91278 2.06180 1.56130 2.15815 1.87113 1.86512 2.20611 1.83439 1.97040 1.85308 2.79061 1.62571 2.20276 1.73159 2.13462 1.83661 1.87040 1.83566 1.96242 1.84146 2.78790 1.60721 2.17731 1.74282 2.14898 1.86022 1.87108 2.91317 3.01225 2.96749 3.02738 2.99406 2.97758 2.91797 2.98483 3.13787 3.14075 3.09234 2.97303 2.97627 3.21060 3.16257 3.07431 2.17221 -2.21311 -0.18329 1.71457 -1.74081 0.15705 -0.66022 -2.76355 1.08492 0.65194 2.77489 -1.07378 1.08132 -2.80968 -0.91472 1.47747 2.24926 -1.66721 0.50221 0.23736 2.60407 -1.50969 -0.84880 -3.04536 -3.08036 1.00626 0.77538 -1.42119 2.36133 0.41847 -1.76674 2.57358 0.45516 -1.48769 0.76985 -1.17579 -0.72809 1.22646 1.22577 -2.70618 -0.62408 -1.32660 0.76981 -1.00168 2.88545 0.75126 -1.26547 2.68425 0.60604 -2.33649 -0.41433 -0.46893 1.45323 1.66782 -2.69320 -1.38570 0.70622 1.80328 0.16216 -2.17906 -0.16133 -1.80245 2.13952 1.40197 -0.67597 -1.81369 -0.18578 2.19039 0.14407 1.77198 -2.13503 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.000937 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.352675e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 4 5 5 6 6 7 7 8 9 9 10 11 12 13 13 15 17 17 19 19 22 22 22 25 25 2 3 18 24 7 9 15 13 15 13 17 8 11 19 10 12 19 25 25 14 23 16 18 21 20 21 23 24 27 26 27 0.9972 0.9614 1.8899 1.8886 1.6736 1.6683 0.9951 0.9943 1.6656 1.8728 0.9755 0.9751 0.975 1.8947 0.9755 0.9753 1.8672 1.8955 1.8634 0.9618 1.8651 0.9607 0.9745 1.6721 0.9617 0.9967 0.9755 0.9747 1.6688 0.9616 0.9972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 A44 2 2 2 3 3 18 2 2 8 7 4 4 10 9 7 5 5 5 6 6 14 4 4 5 6 6 18 1 8 8 8 10 10 20 23 23 24 1 11 11 11 12 12 26 1 1 1 1 1 1 7 7 7 8 9 9 9 10 11 13 13 13 13 13 13 15 15 15 17 17 17 18 19 19 19 19 19 19 22 22 22 24 25 25 25 25 25 25 3 18 24 18 24 24 8 11 11 19 10 12 12 19 25 6 14 23 14 23 23 5 16 16 18 21 21 17 10 20 21 20 21 21 24 27 27 22 12 26 27 26 27 27 107.5776 98.8982 100.0091 127.724 127.7316 89.0242 106.3131 105.5982 104.6445 158.4978 110.354 111.4467 104.8709 164.8757 158.883 107.5396 106.9604 109.5917 118.1007 89.4647 123.6532 107.2045 106.8627 126.4192 105.101 112.9112 106.1696 159.8797 93.1607 126.2153 99.1979 122.3173 105.2033 107.1641 105.1742 112.4528 105.5047 159.7293 92.077 124.7537 99.8461 123.1418 106.5784 107.2061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 9 13 13 9 17 13 22 1 9 13 13 9 17 13 2 4 5 6 12 21 23 27 2 4 5 6 12 21 23 7 15 15 17 25 19 22 25 7 15 15 17 25 19 22 4 1 7 9 5 2 8 2 4 1 7 9 5 2 8 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 166.9335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.5887 170.0109 173.447 171.5421 170.6232 167.1708 171.0352 179.7881 179.9425 177.1699 170.343 170.5452 183.9482 181.1962 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 3 3 18 18 24 24 2 3 24 2 3 18 10 10 12 12 4 4 4 10 10 10 6 6 14 14 23 23 5 5 14 14 23 23 2 11 2 8 7 7 7 4 12 9 9 9 7 7 7 5 5 6 6 14 14 6 21 6 6 6 18 18 18 23 27 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 7 7 7 7 7 7 18 18 18 24 24 24 15 15 15 15 25 25 25 25 25 25 15 15 15 15 15 15 17 17 17 17 17 17 8 8 11 11 19 19 19 10 10 19 19 19 25 25 25 22 22 22 22 22 22 18 18 19 19 19 19 19 19 24 24 25 25 25 25 25 8 11 8 11 8 11 17 17 17 22 22 22 5 16 5 16 11 26 27 11 26 27 4 16 4 16 4 16 18 21 18 21 18 21 19 19 25 25 10 20 21 19 19 8 20 21 12 26 27 24 27 24 27 24 27 1 1 8 10 20 8 10 20 1 1 11 12 26 11 12 124.4604 -126.8051 -10.5011 98.2335 -99.749 8.9855 -37.8463 -158.3483 62.1324 37.3521 158.974 -61.5116 61.9561 -160.9638 -52.422 84.6581 128.8843 -95.5042 28.7974 13.5965 149.208 -86.4904 -48.6105 -174.473 -176.4463 57.6912 44.4596 -81.4029 135.3035 23.9869 -101.2135 147.4698 26.0878 -85.2288 44.1059 -67.3665 -41.6774 70.3079 70.2094 -155.0358 -35.753 -76.1365 43.9965 -57.262 165.4213 43.1602 -72.5264 153.7631 34.6957 -133.901 -23.7729 -26.8755 83.2526 95.5156 -154.3563 -79.3796 40.4932 103.3139 9.2723 -124.857 -9.256 -103.2976 122.5731 80.3336 -38.7379 -103.9152 -10.6531 125.4995 8.2608 101.5229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0262454298 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4719,-1.2559,-.0295;2.5415,-.2626,.0251;3.3662,-1.6001,-.0376;-2.6437,.7893,-.0478;-2.2289,-1.2686,-.1059;-.3167,-1.5081,-1.449;2.3797,1.365,.1186;1.829,1.5835,-.6528;-1.5607,1.9912,.0788;-.9671,1.9358,-.6907;1.7772,1.4698,.875;-.9839,1.8056,.84;-1.5346,-1.9878,-.141;-1.9963,-2.813,-.2985;-3.2254,-.0217,-.0728;-3.8,.046,.6914;.4216,-1.17,-1.9875;1.2148,-1.3678,-1.4624;.3824,1.4493,-1.8914;.4078,1.8179,-2.7757;.3555,.4567,-1.9936;.3655,-1.4582,1.8471;-.352,-1.747,1.2549;1.1751,-1.5715,1.3205;.2927,1.1545,2.0238;.3197,1.4248,2.943;.2755,.1559,2.0163; 0.000000 0.997157 0.000000 0.958302 1.572545 0.000000 5.509319 5.291356 6.467496 0.000000 4.701359 4.877008 5.605244 2.100139 0.000000 3.139207 3.448632 3.945085 3.557636 2.348957 0.000000 2.626623 1.638289 3.128766 5.059082 5.312732 4.240555 0.000000 2.977199 2.091730 3.588413 4.582772 4.989915 3.846474 0.972704 0.000000 5.178501 4.680885 6.097972 1.622790 3.332690 4.015796 3.990099 3.491608 0.000000 4.738179 4.201859 5.630837 2.130404 3.493090 3.585808 3.490314 2.818458 0.973377 0.000000 2.954592 2.075484 3.575161 4.567212 4.950710 4.318895 0.972684 1.532885 3.470987 3.193750 0.000000 4.697902 4.167672 5.593881 2.139179 3.448953 4.082257 3.468175 3.192130 0.973002 1.536314 2.781643 0.000000 4.074295 4.429238 4.917150 2.991887 1.000245 1.850486 5.160463 4.932491 3.985158 4.002299 4.894404 3.956680 0.000000 4.739336 5.215392 5.504068 3.668669 1.573677 2.418189 6.064564 5.838423 4.838669 4.874817 5.827402 4.863387 0.958614 0.000000 5.829601 5.772770 6.778035 0.998364 1.596577 3.544608 5.777304 5.334777 2.616475 3.051760 5.305584 3.032594 2.594075 3.058341 0.000000 6.445959 6.383819 7.388814 1.560679 2.198252 4.373757 6.344791 5.987942 3.028749 3.675070 5.758982 3.323943 3.156138 3.522404 0.958433 0.000000 2.836355 3.060676 3.557748 4.122811 3.251873 0.974302 3.833536 3.368045 4.265202 3.640848 4.123089 4.338639 2.811554 3.376126 4.276138 5.145517 0.000000 1.909448 2.279057 2.590796 4.641432 3.702509 1.537941 3.365231 3.121358 4.621881 4.033614 3.719089 4.495056 3.112805 3.708666 4.843433 5.637872 0.971645 0.000000 3.892332 3.356338 4.651659 3.604431 4.170515 3.070871 2.834856 1.909084 2.819713 1.870705 3.098174 3.074732 4.307210 5.134446 4.299704 5.111939 2.621313 2.968669 0.000000 4.609829 4.089727 5.285091 4.220381 4.858637 3.653412 3.531398 2.565433 3.471749 2.500324 3.914610 3.874303 5.019785 5.775997 4.887789 5.732866 3.090187 3.539110 0.958454 0.000000 3.357018 3.061202 4.137666 3.590592 3.635752 2.146774 3.063308 2.288775 3.212675 2.373723 3.358035 3.412126 3.602775 4.369806 4.091634 4.964437 1.628021 2.085530 0.998202 1.570827 0.000000 2.828288 3.079603 3.546309 4.206816 3.252833 3.366313 3.874916 4.200341 4.328459 4.442411 3.392763 3.672461 2.800606 3.466555 4.317883 4.577044 3.845799 3.417913 4.735992 5.666137 4.291577 0.000000 3.140853 3.476767 3.939139 3.658150 2.367156 2.714677 4.293917 4.414509 4.101034 4.210268 3.876260 3.632083 1.845309 2.500627 3.605013 3.926961 3.382964 3.159475 4.544718 5.434332 3.988667 0.974095 0.000000 1.898304 2.293080 2.577980 4.693526 3.703133 3.146304 3.393912 3.778276 4.660425 4.575465 3.132176 4.036910 3.106691 3.770904 4.869052 5.269096 3.416352 2.790563 4.479886 5.371765 3.970925 0.972443 1.538515 0.000000 3.843803 3.325715 4.613451 3.612114 4.094573 4.418279 2.833705 3.115828 2.813953 3.092890 1.903429 1.858700 4.230800 5.135551 4.261010 4.444540 4.637942 4.400708 3.927280 4.846521 4.078046 2.619697 3.070120 2.950394 0.000000 4.544574 4.037055 5.226372 4.257998 4.800577 5.319423 3.496342 3.902910 3.472856 3.888543 2.530413 2.503369 4.959370 5.816362 4.873926 4.893117 5.572508 5.292191 4.834828 5.732880 5.030744 3.084575 3.655267 3.513156 0.958470 0.000000 3.316969 3.045457 4.105407 3.630966 3.578430 3.889479 3.080738 3.402273 3.239507 3.469891 2.298707 2.385628 3.539227 4.397036 4.080759 4.286868 4.220177 3.912226 4.117575 5.073823 4.021992 1.625411 2.143477 2.068206 0.998820 1.571859 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4573,1.2828,-.0756;-2.539,.2933,.0167;-3.3473,1.6374,-.0962;2.6329,-.8244,-.0198;2.2432,1.2348,-.1557;.3325,1.4466,-1.5056;-2.3971,-1.3315,.1718;-1.8499,-1.5859,-.5911;1.5354,-2.0072,.153;.9416,-1.9737,-.6176;-1.795,-1.4149,.9312;.9617,-1.7857,.9071;1.5577,1.9607,-.2176;2.0293,2.7736,-.4066;3.2244,-.0221,-.0759;3.799,-.0678,.6898;-.4104,1.0975,-2.0304;-1.2006,1.3248,-1.5126;-.4033,-1.5165,-1.8349;-.4342,-1.9182,-2.7046;-.3643,-.5289,-1.9748;-.3464,1.5302,1.7905;.3739,1.7875,1.1873;-1.1551,1.6335,1.2605;-.3054,-1.0746,2.0662;-.3347,-1.3094,2.995;-.276,-.0772,2.0208; 0.8300393 0.6504513 0.6065463 -19.13944 -19.13714 -19.13710 -19.13461 -19.12751 -19.12133 -19.12099 -19.11993 -19.11451 -1.04032 -1.03384 -1.02952 -1.02605 -1.01946 -1.01099 -1.00699 -1.00112 -0.99811 -0.55995 -0.55687 -0.55373 -0.55119 -0.54080 -0.53327 -0.53215 -0.53033 -0.52762 -0.46018 -0.44625 -0.42484 -0.42017 -0.40952 -0.38987 -0.38943 -0.38520 -0.35986 -0.34009 -0.33732 -0.33703 -0.33441 -0.32775 -0.32282 -0.31996 -0.31914 -0.31205 -0.00727 0.02291 0.03053 0.03286 0.05006 0.08442 0.08933 0.09392 0.09719 0.10388 0.11107 0.12806 0.13294 0.13634 0.14421 0.14571 0.15480 0.16582 0.17094 0.17542 0.18911 0.19750 0.20074 0.20534 0.21076 0.21620 0.22129 0.23434 0.23666 0.23879 0.24713 0.24893 0.25449 0.25672 0.26429 0.26973 0.27580 0.27710 0.29491 0.29548 0.29919 0.30152 0.30359 0.31528 0.31788 0.32650 0.34219 0.40926 0.42740 0.43765 0.45002 0.46052 0.46657 0.48394 0.49583 0.51603 0.53288 0.53448 0.55066 0.55224 0.56937 0.57160 0.57940 0.58757 0.59179 0.60080 0.62221 0.63766 0.64808 0.65738 0.67147 0.67660 0.91697 0.92694 0.94526 0.94835 0.96226 0.97023 0.97560 0.98840 0.99790 1.00252 1.02081 1.03090 1.04237 1.04508 1.05451 1.06042 1.06255 1.06479 1.07457 1.07962 1.09039 1.09655 1.10707 1.11287 1.11421 1.13189 1.17464 1.18614 1.23425 1.24541 1.25344 1.26747 1.28690 1.29630 1.29808 1.32344 1.34288 1.35210 1.35671 1.36074 1.37302 1.39980 1.41680 1.43433 1.44091 1.46068 1.46695 1.48785 1.49330 1.50268 1.50959 1.51509 1.53310 1.54903 1.58458 1.59988 1.60983 1.62473 1.64033 1.65394 1.68491 1.70655 1.71967 1.73367 1.74199 1.75321 1.78899 1.79260 1.79483 1.80288 1.82272 1.86078 2.01482 2.02742 2.03746 2.04237 2.05001 2.18236 2.19119 2.25792 2.26260 2.27240 2.28392 2.28764 2.31544 2.33198 2.40087 2.42725 2.43514 2.46022 2.50262 2.52421 2.53363 2.53948 2.55734 2.65100 2.65338 2.67383 2.68430 2.69677 2.70509 2.74540 2.77031 2.79046 2.82674 2.84758 2.85045 2.91085 3.05338 3.06395 3.06966 3.08138 3.10975 3.11277 3.11895 3.12744 3.13323 3.14315 3.14912 3.15125 3.16254 3.16982 3.18748 3.19534 3.22450 3.22954 3.28263 3.30611 3.31223 3.31235 3.31932 3.32997 3.33410 3.35877 3.39998 3.65074 3.65616 3.66325 3.67927 3.71481 3.76032 3.76218 3.76500 3.77267 3.88782 3.90688 3.91169 3.92114 3.92273 3.92524 3.94557 3.95762 3.96028 4.97828 5.00065 5.00465 5.00753 5.01507 5.01834 5.02863 5.04190 5.06179 5.35833 5.40098 5.40779 5.40855 5.43368 5.44348 5.45380 5.50796 5.57102 5.65337 5.66585 5.67582 5.67814 5.68723 5.70064 5.70310 5.74269 5.74738 49.87421 49.90266 49.91670 49.92945 49.93004 49.93326 49.93542 49.95546 49.96883 1-A. 0.1409 1.4111 0.8682 1.6628 -55.7141 -60.3030 -56.3530 1.8496 4.8465 -0.2408 1.7426 -2.8463 1.1037 1.8496 4.8465 -0.2408 0.6228 29.8482 12.7570 4.3683 45.9316 16.9946 -0.0280 -43.2234 -14.2887 -3.5029 -1047.4406 -778.7066 -590.5400 -70.7919 95.7185 62.1671 -3.4092 0.6686 4.6056 -309.3822 -300.0331 -230.7767 -3.7959 -5.9842 17.8759 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5321,-1.2663,-.0535;2.6076,-.2739,.0082;3.4239,-1.6244,-.0782;-2.6716,.7675,-.0198;-2.3038,-1.3784,-.0863;-.3357,-1.5329,-1.3983;2.3539,1.3772,.11;1.801,1.6171,-.6565;-1.5031,1.9516,.1059;-.9134,1.9301,-.6709;1.7733,1.5061,.8826;-.917,1.7946,.8695;-1.5937,-2.0736,-.1206;-2.0345,-2.9188,-.2482;-3.2713,-.0227,-.0982;-4.0272,.1435,.4709;.4066,-1.1622,-1.9113;1.2044,-1.3757,-1.3941;.3995,1.4968,-1.9258;.4038,1.8661,-2.8137;.3543,.5056,-2.0197;.3949,-1.4415,1.783;-.3403,-1.754,1.2231;1.1982,-1.5754,1.2474;.351,1.1965,2.0969;.3527,1.46,3.0217;.3212,.2,2.0741; 0.000000 0.997212 0.000000 0.961429 1.580460 0.000000 5.587128 5.381074 6.548362 0.000000 4.837228 5.034949 5.732999 2.178257 0.000000 3.178611 3.496627 3.985705 3.556480 2.370309 0.000000 2.654569 1.673590 3.192256 5.064008 5.415303 4.239975 0.000000 3.035198 2.160658 3.670994 4.596954 5.113501 3.877952 0.975085 0.000000 5.163598 4.675510 6.090788 1.668304 3.430282 3.970734 3.899501 3.407406 0.000000 4.740214 4.209099 5.639047 2.206092 3.636098 3.585420 3.404496 2.732465 0.975468 0.000000 3.022910 2.151491 3.667139 4.595335 5.087363 4.345725 0.974953 1.543379 3.396550 3.132328 0.000000 4.702888 4.176562 5.606430 2.219085 3.592278 4.068498 3.383744 3.122190 0.975314 1.546320 2.705780 0.000000 4.204498 4.572354 5.037862 3.040384 0.994300 1.872799 5.248249 5.043082 4.032525 4.098185 5.015619 4.049766 0.000000 4.860214 5.348867 5.612347 3.747975 1.572130 2.475732 6.151550 5.954218 4.912077 4.994763 5.946183 4.971320 0.961787 0.000000 5.935252 5.885241 6.884184 0.995120 1.665553 3.548004 5.800479 5.359983 2.658211 3.114683 5.361616 3.127558 2.649663 3.152695 0.000000 6.729514 6.664034 7.677681 1.570933 2.365778 4.464439 6.509250 6.116465 3.126267 3.767158 5.972585 3.543748 3.344725 3.723691 0.960694 0.000000 2.824946 3.052619 3.560709 4.095975 3.274662 0.975509 3.785055 3.353201 4.172727 3.583793 4.098017 4.269375 2.835223 3.436622 4.255872 5.199834 0.000000 1.889948 2.269224 2.592258 4.637390 3.743983 1.548099 3.340958 3.139571 4.544329 3.992031 3.716348 4.435611 3.152474 3.766230 4.851943 5.758087 0.974509 0.000000 3.960858 3.428067 4.722625 3.687329 4.354106 3.161936 2.824636 1.894711 2.820353 1.867166 3.126441 3.104124 4.469811 5.313780 4.373075 5.212615 2.659060 3.030134 0.000000 4.686219 4.171296 5.365469 4.297813 5.029594 3.755480 3.548263 2.582211 3.488230 2.516152 3.958292 3.913553 5.173419 5.951704 4.944523 5.778434 3.159906 3.628427 0.961675 0.000000 3.427617 3.130122 4.210624 3.636539 3.788511 2.240012 3.048607 2.277507 3.171592 2.335759 3.382029 3.409602 3.748792 4.535525 4.137172 5.052908 1.672122 2.157134 0.996691 1.576049 0.000000 2.823259 3.067507 3.559893 4.187325 3.283444 3.265357 3.818607 4.157410 4.234192 4.370496 3.376237 3.609449 2.824426 3.494255 4.358061 4.877371 3.704920 3.279250 4.731722 5.663096 4.272442 0.000000 3.180886 3.515282 3.984970 3.652140 2.389740 2.630717 4.278093 4.413968 4.041250 4.181925 3.900154 3.612496 1.865092 2.528190 3.651545 4.214198 3.276141 3.062528 4.585952 5.473147 4.013035 0.975497 0.000000 1.888614 2.283849 2.591057 4.697938 3.752497 3.058438 3.368521 3.765696 4.586889 4.519640 3.155794 3.996711 3.148648 3.806780 4.919099 5.555378 3.282523 2.648998 4.488364 5.382154 3.964421 0.974744 1.549034 0.000000 3.930185 3.408359 4.704434 3.714973 4.294712 4.487457 2.826922 3.140159 2.823487 3.130091 1.895533 1.863379 4.403680 5.303393 4.407520 4.787658 4.651084 4.419403 4.034173 4.956338 4.174199 2.657025 3.153880 3.020397 0.000000 4.651788 4.143962 5.343787 4.344769 4.977261 5.382140 3.534034 3.956232 3.491099 3.931825 2.568264 2.521156 5.113541 5.963626 5.006558 5.236725 5.586949 5.316541 4.947882 5.849788 5.130998 3.155171 3.747656 3.616178 0.961636 0.000000 3.400682 3.117751 4.193845 3.696439 3.748249 3.935979 3.061863 3.413853 3.204674 3.471653 2.287765 2.350935 3.694946 4.546376 4.204110 4.634876 4.212709 3.910397 4.205601 5.164654 4.105365 1.668821 2.231601 2.145872 0.997181 1.576843 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4559,1.3948,-.0995;-2.5845,.4084,-.029;-3.3273,1.7992,-.1385;2.6324,-.9098,.0164;2.3791,1.2517,-.0757;.4371,1.4958,-1.4126;-2.4194,-1.2526,.0923;-1.8713,-1.5293,-.6652;1.4016,-2.0293,.1399;.8228,-1.985,-.644;-1.8553,-1.4037,.873;.816,-1.8336,.8949;1.7072,1.9829,-.1253;2.1934,2.8023,-.2561;3.2738,-.1531,-.0626;4.0134,-.3529,.5171;-.3178,1.1593,-1.9308;-1.1091,1.42,-1.4252;-.451,-1.4964,-1.9188;-.4647,-1.8743,-2.803;-.3524,-.51,-2.022;-.3336,1.4766,1.7605;.4234,1.7439,1.2064;-1.1225,1.6469,1.214;-.4326,-1.1567,2.101;-.4588,-1.41,3.0283;-.35,-.1635,2.0687; 0.8211641 0.6414987 0.5923114 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= 3.18D-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 5.54299133e-02 5.55171898e-01 3.41574215e-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 -0.003630211 -0.001508450 -0.000255200 0.002019288 0.001212401 0.000152798 0.003100111 -0.001585156 -0.000060127 -0.000615322 0.001173003 0.000581155 -0.001151770 -0.000796269 -0.000233356 -0.001805082 -0.001877882 0.001420514 0.001203816 -0.000935013 -0.000115714 -0.001743617 0.001742691 -0.002078946 -0.001590866 0.000677015 -0.000812685 0.002276135 0.000681371 -0.002035501 -0.001901577 0.001474751 0.002159700 0.002280437 -0.000025151 0.002213140 0.003508246 0.000889610 0.000079420 -0.001610806 -0.003060267 -0.000463440 -0.000261038 -0.000572648 -0.001576767 -0.003060669 0.000606800 0.002016839 -0.000103572 0.000981582 -0.001331128 0.002385425 -0.001652152 0.001806916 0.000372367 0.001713187 0.003748156 0.000012462 0.001534014 -0.003189398 -0.000263359 -0.000714255 -0.001679702 -0.000043578 0.000751824 0.001227154 -0.001848575 -0.001660892 -0.001596480 0.002384516 -0.001415173 -0.001702868 0.000459876 0.002217305 -0.003198027 -0.000083503 0.001127017 0.003353708 -0.000289136 -0.000979263 0.001569838 0.003748156 0.001703567 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.292836257507 -688.292837236074 -0.000000978567 -688.292837232577 0.000000003497 -688.292837253261 -0.000000020684 -688.292837253554 -0.000000000293 -688.292837253566 -0.000000000012 -688.292837253590 -0.000000000025 -688.292837254 7 6.860722976463e+02 -2.854585039119e+03 8.670939394903e+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) PT5698.700S Thu Sep 29 19:04:12 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 -0.787046 0.420876 0.306157 0.432982 0.444734 0.352557 -0.620919 0.337559 -0.661158 0.350295 0.336097 0.354906 -0.781045 0.299155 -0.705779 0.267532 -0.632406 0.337194 -0.783829 0.298316 0.429751 -0.627905 0.353089 0.338973 -0.774913 0.296446 0.418381 -0.00000 -19.14166 -19.13808 -19.13719 -19.13577 -19.12476 -19.11793 -19.11759 -19.11697 -19.11067 -1.03667 -1.03118 -1.02661 -1.02474 -1.01427 -1.00638 -1.00316 -0.99806 -0.99397 -0.56011 -0.55624 -0.55352 -0.55086 -0.53730 -0.53007 -0.52901 -0.52687 -0.52334 -0.45754 -0.44225 -0.42077 -0.41718 -0.40579 -0.38621 -0.38592 -0.38084 -0.35686 -0.34023 -0.33662 -0.33579 -0.33339 -0.32398 -0.32079 -0.31595 -0.31526 -0.30914 -0.00570 0.02305 0.03055 0.03266 0.04951 0.08442 0.09064 0.09312 0.09822 0.10659 0.10826 0.12829 0.13572 0.13777 0.14598 0.14872 0.15796 0.16373 0.17325 0.17422 0.18721 0.19570 0.20112 0.20552 0.21368 0.21864 0.22243 0.23405 0.23844 0.23963 0.24612 0.24884 0.25383 0.25959 0.26347 0.27140 0.27339 0.27639 0.28944 0.29195 0.29556 0.29587 0.29722 0.30912 0.31222 0.31662 0.33391 0.41107 0.41601 0.43328 0.44827 0.45021 0.46867 0.48272 0.50034 0.52232 0.53334 0.53592 0.55316 0.55705 0.56961 0.57677 0.58213 0.59213 0.59615 0.59877 0.61903 0.62822 0.64841 0.66200 0.66403 0.67137 0.92114 0.93183 0.95184 0.96096 0.96591 0.96858 0.97813 0.99112 0.99584 1.00785 1.01966 1.02817 1.04155 1.04226 1.05256 1.05457 1.05745 1.05765 1.07126 1.07772 1.08576 1.09257 1.10035 1.10537 1.11442 1.12923 1.17098 1.19642 1.24405 1.25548 1.27143 1.27742 1.28956 1.29347 1.30419 1.32672 1.33479 1.34955 1.35877 1.36862 1.38751 1.39573 1.40180 1.41815 1.44479 1.44942 1.46874 1.47763 1.49039 1.49675 1.50588 1.51996 1.52406 1.54659 1.58892 1.59282 1.61089 1.62367 1.63540 1.64505 1.69163 1.69930 1.71963 1.73126 1.74518 1.76249 1.78506 1.79383 1.79630 1.81609 1.82588 1.85593 2.02356 2.02676 2.02911 2.03835 2.04323 2.15847 2.16817 2.25262 2.26525 2.28866 2.30380 2.30982 2.31685 2.34308 2.37190 2.38624 2.39543 2.42546 2.47551 2.49351 2.51762 2.52109 2.53006 2.61643 2.62312 2.66250 2.67938 2.68386 2.70928 2.72264 2.75055 2.76015 2.80534 2.84246 2.85505 2.89047 3.05402 3.06764 3.07242 3.07680 3.10989 3.11199 3.11620 3.12408 3.13055 3.14540 3.15036 3.15449 3.16551 3.17261 3.19252 3.19495 3.22608 3.23136 3.28426 3.30413 3.30740 3.31058 3.31972 3.32377 3.33101 3.35494 3.39910 3.66901 3.67097 3.68436 3.69523 3.70374 3.74833 3.75086 3.75680 3.76662 3.88668 3.90479 3.90488 3.91667 3.91837 3.92007 3.93917 3.94678 3.95254 4.96755 4.99801 5.00210 5.00287 5.00977 5.01108 5.03316 5.03401 5.07385 5.36965 5.39253 5.39599 5.41145 5.42170 5.42954 5.43220 5.50000 5.55251 5.64469 5.64789 5.65364 5.66655 5.67198 5.67281 5.68319 5.75057 5.76028 49.86968 49.90187 49.91607 49.91940 49.92436 49.92825 49.93224 49.95574 49.96443 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 -0.771119 0.408353 0.312770 0.424204 0.418804 0.353752 -0.626968 0.339029 -0.671723 0.352612 0.336860 0.359666 -0.749631 0.300053 -0.706298 0.275535 -0.643354 0.337020 -0.773350 0.303057 0.421603 -0.642673 0.357686 0.337033 -0.769557 0.302266 0.414369 -0.00000 2.02987956e-01 5.40973648e-01 2.80721438e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5159 1.3750 0.7135 1.6328 -52.6035 -59.0070 -55.9134 0.8220 4.2677 -0.4782 3.2378 -3.1657 -0.0721 0.8220 4.2677 -0.4782 20.9919 32.5927 9.3813 4.6387 43.2608 15.2415 -4.1567 -44.6734 -10.7666 -2.8379 -983.4405 -789.9061 -563.7987 -94.0985 87.9341 63.4645 -1.2346 -0.5804 4.3317 -295.3917 -313.3939 -231.4622 -12.2500 -3.2922 17.8861 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.2928373 2.128E-9 1.666E-5 2.4055309,-2.2719484,-0.1335825,0.8245374,-3.1662155,0.2193505 C01 [X(H18O9)] -0.1775504 -0.5481253 0.2840697 0.000014277 -0.000005541 0.000002291 0.000005046 0.000032973 0.000002041 -0.000007552 -0.000017222 -0.000005041 -0.000022143 -0.000029018 -0.000002448 -0.000008112 0.000002371 -0.000005917 -0.000011912 0.000025902 0.000020173 -0.000024054 -0.000001167 -0.000005385 0.000003841 -0.000008022 0.000008648 -0.000000475 -0.000011751 -0.000030928 0.000012478 0.000037336 0.000058678 0.000017686 -0.000007320 0.000007747 -0.000011071 0.000008383 -0.000012990 0.000023173 -0.000022810 -0.000002914 -0.000021789 0.000003372 0.000006885 0.000010714 0.000034305 0.000003102 -0.000001792 -0.000013882 -0.000002179 0.000026784 0.000003533 -0.000005474 -0.000002255 0.000004079 -0.000004998 0.000006933 -0.000012874 -0.000038527 0.000000799 0.000013753 0.000006786 -0.000016009 -0.000040884 -0.000004204 0.000017241 -0.000012626 -0.000003741 -0.000002508 0.000021289 -0.000012269 -0.000000152 0.000005796 0.000014897 0.000010470 0.000002358 0.000009411 0.000002675 0.000009933 -0.000001446 -0.000022294 -0.000022266 -0.000002198 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5321,-1.2663,-.0535;2.6076,-.2739,.0082;3.4239,-1.6245,-.0782;-2.6716,.7675,-.0198;-2.3038,-1.3784,-.0863;-.3357,-1.5329,-1.3983;2.3539,1.3772,.11;1.801,1.6171,-.6565;-1.5031,1.9516,.1059;-.9134,1.9301,-.6709;1.7733,1.5061,.8826;-.917,1.7946,.8695;-1.5937,-2.0736,-.1206;-2.0345,-2.9188,-.2482;-3.2713,-.0227,-.0982;-4.0272,.1435,.4709;.4066,-1.1622,-1.9113;1.2044,-1.3757,-1.3941;.3995,1.4968,-1.9258;.4038,1.8661,-2.8137;.3543,.5056,-2.0197;.3949,-1.4415,1.783;-.3403,-1.754,1.2231;1.1982,-1.5754,1.2474;.351,1.1965,2.0969;.3527,1.46,3.0217;.3212,.2,2.0741; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF1 gas EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5321,-1.2663,-.0535;2.6076,-.2739,.0082;3.4239,-1.6244,-.0782;-2.6716,.7675,-.0198;-2.3038,-1.3784,-.0863;-.3357,-1.5329,-1.3983;2.3539,1.3772,.11;1.801,1.6171,-.6565;-1.5031,1.9516,.1059;-.9134,1.9301,-.6709;1.7733,1.5061,.8826;-.917,1.7946,.8695;-1.5937,-2.0736,-.1206;-2.0345,-2.9188,-.2482;-3.2713,-.0227,-.0982;-4.0272,.1435,.4709;.4066,-1.1622,-1.9113;1.2044,-1.3757,-1.3941;.3995,1.4968,-1.9258;.4038,1.8661,-2.8137;.3543,.5056,-2.0197;.3949,-1.4415,1.783;-.3403,-1.754,1.2231;1.1982,-1.5754,1.2474;.351,1.1965,2.0969;.3527,1.46,3.0217;.3212,.2,2.0741; Optimization 9Agua-solo CONF1 gas 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/gas/CONF1/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 4 5 5 6 6 7 7 8 9 9 10 11 12 13 13 15 17 17 19 19 22 22 22 25 25 2 3 18 24 7 9 15 13 15 13 17 8 11 19 10 12 19 25 25 14 23 16 18 21 20 21 23 24 27 26 27 0.9972 0.9614 1.8899 1.8886 1.6736 1.6683 0.9951 0.9943 1.6656 1.8728 0.9755 0.9751 0.975 1.8947 0.9755 0.9753 1.8672 1.8955 1.8634 0.9618 1.8651 0.9607 0.9745 1.6721 0.9617 0.9967 0.9755 0.9747 1.6688 0.9616 0.9972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A43 A44 2 2 2 3 3 18 2 2 8 7 4 4 10 9 7 5 5 5 6 6 14 4 4 5 6 6 18 1 8 8 8 10 10 20 23 23 24 1 11 11 11 12 12 26 1 1 1 1 1 1 7 7 7 8 9 9 9 10 11 13 13 13 13 13 13 15 15 15 17 17 17 18 19 19 19 19 19 19 22 22 22 24 25 25 25 25 25 25 3 18 24 18 24 24 8 11 11 19 10 12 12 19 25 6 14 23 14 23 23 5 16 16 18 21 21 17 10 20 21 20 21 21 24 27 27 22 12 26 27 26 27 27 107.5776 98.8982 100.0091 127.724 127.7316 89.0242 106.3131 105.5982 104.6445 158.4978 110.354 111.4467 104.8709 164.8757 158.883 107.5396 106.9604 109.5917 118.1007 89.4647 123.6532 107.2045 106.8627 126.4192 105.101 112.9112 106.1696 159.8797 93.1607 126.2153 99.1979 122.3173 105.2033 107.1641 105.1742 112.4528 105.5047 159.7293 92.077 124.7537 99.8461 123.1418 106.5784 107.2061 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 9 13 13 9 17 13 22 1 9 13 13 9 17 13 22 2 4 5 6 12 21 23 27 2 4 5 6 12 21 23 27 7 15 15 17 25 19 22 25 7 15 15 17 25 19 22 25 4 1 7 9 5 2 8 2 4 1 7 9 5 2 8 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 166.9335 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.5887 170.0109 173.447 171.5421 170.6232 167.1708 171.0352 179.7881 179.9425 177.1699 170.343 170.5452 183.9482 181.1962 176.1412 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 3 3 18 18 24 24 2 3 24 2 3 18 10 10 12 12 4 4 4 10 10 10 6 6 14 14 23 23 5 5 14 14 23 23 2 11 2 8 7 7 7 4 12 9 9 9 7 7 7 5 5 6 6 14 14 6 21 6 6 6 18 18 18 23 27 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 7 7 7 7 7 7 18 18 18 24 24 24 15 15 15 15 25 25 25 25 25 25 15 15 15 15 15 15 17 17 17 17 17 17 8 8 11 11 19 19 19 10 10 19 19 19 25 25 25 22 22 22 22 22 22 18 18 19 19 19 19 19 19 24 24 25 25 25 25 25 25 8 11 8 11 8 11 17 17 17 22 22 22 5 16 5 16 11 26 27 11 26 27 4 16 4 16 4 16 18 21 18 21 18 21 19 19 25 25 10 20 21 19 19 8 20 21 12 26 27 24 27 24 27 24 27 1 1 8 10 20 8 10 20 1 1 11 12 26 11 12 26 124.4604 -126.8051 -10.5011 98.2335 -99.749 8.9855 -37.8463 -158.3483 62.1324 37.3521 158.974 -61.5116 61.9561 -160.9638 -52.422 84.6581 128.8843 -95.5042 28.7974 13.5965 149.208 -86.4904 -48.6105 -174.473 -176.4463 57.6912 44.4596 -81.4029 135.3035 23.9869 -101.2135 147.4698 26.0878 -85.2288 44.1059 -67.3665 -41.6774 70.3079 70.2094 -155.0358 -35.753 -76.1365 43.9965 -57.262 165.4213 43.1602 -72.5264 153.7631 34.6957 -133.901 -23.7729 -26.8755 83.2526 95.5156 -154.3563 -79.3796 40.4932 103.3139 9.2723 -124.857 -9.256 -103.2976 122.5731 80.3336 -38.7379 -103.9152 -10.6531 125.4995 8.2608 101.5229 -122.3245 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00045 0.00058 0.00061 0.00064 0.00128 0.00177 0.00246 0.00268 0.00291 0.00297 0.00316 0.00382 0.00400 0.00544 0.00598 0.00631 0.00666 0.00712 0.00772 0.00845 0.00896 0.00970 0.00985 0.01051 0.01062 0.01143 0.01161 0.01236 0.01314 0.01351 0.01382 0.01423 0.01472 0.01583 0.01590 0.01643 0.01711 0.01923 0.02005 0.02051 0.02188 0.02271 0.02431 0.02527 0.02600 0.02732 0.02844 0.02918 0.03793 0.04130 0.04856 0.05031 0.05418 0.05788 0.05853 0.06459 0.33136 0.36448 0.37457 0.39661 0.40821 0.41933 0.42422 0.44723 0.45090 0.46154 0.46852 0.48519 0.48983 0.54084 0.54130 0.54134 0.54204 0.54436 Angle between quadratic step and forces= 74.69 degrees. 1 2 3 0.00083414 0.00000136 0.00000000 0.00000168 0.00000075 0.00000075 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 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 1.88446 1.81684 3.57148 3.56896 3.16263 3.15264 1.88050 1.87895 3.14744 3.53908 1.84345 1.84264 1.84240 3.58048 1.84337 1.84308 3.52843 3.58204 3.52128 1.81751 3.52451 1.81545 1.84156 3.15985 1.81730 1.88347 1.84342 1.84200 3.15361 1.81723 1.88440 1.87758 1.72610 1.74549 2.22920 2.22934 1.55376 1.85551 1.84304 1.82639 2.76631 1.92604 1.94511 1.83034 2.87762 2.77303 1.87692 1.86681 1.91274 2.06125 1.56145 2.15815 1.87107 1.86511 2.20643 1.83436 1.97067 1.85301 2.79043 1.62596 2.20287 1.73133 2.13484 1.83614 1.87037 1.83564 1.96267 1.84141 2.78780 1.60705 2.17736 1.74264 2.14923 1.86014 1.87110 2.91354 3.01224 2.96725 3.02722 2.99397 2.97794 2.91768 2.98513 3.13789 3.14059 3.09220 2.97305 2.97658 3.21050 3.16247 3.07424 2.17224 -2.21317 -0.18328 1.71450 -1.74095 0.15683 -0.66054 -2.76370 1.08441 0.65192 2.77462 -1.07358 1.08134 -2.80935 -0.91494 1.47756 2.24945 -1.66686 0.50261 0.23730 2.60417 -1.50954 -0.84841 -3.04513 -3.07957 1.00690 0.77597 -1.42075 2.36149 0.41865 -1.76651 2.57383 0.45532 -1.48752 0.76979 -1.17577 -0.72741 1.22710 1.22539 -2.70588 -0.62401 -1.32883 0.76788 -0.99941 2.88715 0.75329 -1.26582 2.68367 0.60555 -2.33701 -0.41491 -0.46907 1.45303 1.66706 -2.69403 -1.38544 0.70674 1.80317 0.16183 -2.17917 -0.16155 -1.80288 2.13930 1.40209 -0.67610 -1.81366 -0.18593 2.19038 0.14418 1.77191 -2.13497 0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -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 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -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 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 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 0.00009 -0.00001 -0.00024 0.00034 -0.00048 0.00090 -0.00016 0.00002 0.00013 -0.00016 0.00002 0.00000 -0.00002 -0.00032 -0.00009 -0.00005 0.00140 0.00018 0.00097 0.00001 -0.00031 -0.00000 0.00001 -0.00072 -0.00002 0.00011 0.00002 -0.00003 -0.00012 -0.00000 0.00005 0.00036 0.00009 -0.00007 -0.00087 0.00052 -0.00001 -0.00007 0.00026 0.00019 0.00116 0.00033 0.00015 -0.00011 -0.00006 0.00021 -0.00065 -0.00018 0.00049 0.00124 -0.00081 -0.00018 0.00010 0.00012 -0.00071 0.00007 -0.00063 0.00012 0.00067 -0.00164 0.00003 0.00025 0.00010 0.00117 0.00032 0.00011 -0.00060 0.00029 -0.00001 0.00014 -0.00046 -0.00026 0.00021 0.00021 0.00013 -0.00104 -0.00024 0.00046 0.00049 -0.00024 -0.00098 0.00141 -0.00065 -0.00013 -0.00008 0.00014 0.00052 -0.00111 0.00005 -0.00022 0.00009 -0.00049 -0.00036 0.00030 0.00043 0.00037 0.00049 -0.00060 -0.00065 -0.00068 0.00238 0.00318 0.00229 0.00046 -0.00034 0.00036 -0.00043 -0.00101 -0.00150 -0.00069 -0.00111 -0.00160 -0.00079 -0.00092 -0.00071 -0.00192 -0.00171 -0.00178 -0.00158 -0.00019 -0.00035 -0.00022 -0.00038 -0.00050 -0.00066 -0.00091 -0.00125 -0.00256 -0.00246 0.00247 0.00086 0.00155 0.00981 0.01010 -0.00987 -0.00837 -0.00996 0.00142 0.00131 0.00164 0.00103 0.00160 0.00023 0.00081 0.00134 0.00191 0.00120 0.00056 -0.00080 0.00089 -0.00067 -0.00051 0.00119 -0.00038 -0.00295 -0.00245 0.00072 0.00071 0.00154 0.00066 0.00065 0.00147 0.00009 -0.00001 -0.00024 0.00034 -0.00048 0.00090 -0.00016 0.00002 0.00013 -0.00016 0.00002 0.00000 -0.00002 -0.00033 -0.00009 -0.00005 0.00140 0.00018 0.00097 0.00001 -0.00031 -0.00000 0.00001 -0.00072 -0.00002 0.00011 0.00002 -0.00003 -0.00012 -0.00000 0.00005 0.00036 0.00009 -0.00007 -0.00087 0.00052 -0.00001 -0.00007 0.00026 0.00019 0.00116 0.00033 0.00015 -0.00011 -0.00007 0.00021 -0.00065 -0.00018 0.00049 0.00124 -0.00081 -0.00018 0.00010 0.00012 -0.00071 0.00007 -0.00063 0.00012 0.00067 -0.00164 0.00003 0.00025 0.00010 0.00117 0.00032 0.00011 -0.00060 0.00029 -0.00001 0.00014 -0.00046 -0.00026 0.00021 0.00021 0.00013 -0.00104 -0.00024 0.00046 0.00049 -0.00024 -0.00098 0.00141 -0.00065 -0.00013 -0.00009 0.00014 0.00052 -0.00111 0.00005 -0.00022 0.00009 -0.00049 -0.00036 0.00030 0.00043 0.00037 0.00049 -0.00060 -0.00065 -0.00068 0.00238 0.00318 0.00229 0.00045 -0.00034 0.00036 -0.00043 -0.00101 -0.00150 -0.00069 -0.00111 -0.00160 -0.00079 -0.00092 -0.00071 -0.00192 -0.00171 -0.00179 -0.00158 -0.00019 -0.00035 -0.00022 -0.00038 -0.00050 -0.00066 -0.00091 -0.00125 -0.00256 -0.00246 0.00246 0.00086 0.00155 0.00981 0.01010 -0.00987 -0.00837 -0.00996 0.00142 0.00131 0.00164 0.00103 0.00160 0.00023 0.00081 0.00134 0.00191 0.00120 0.00056 -0.00080 0.00090 -0.00068 -0.00051 0.00119 -0.00038 -0.00295 -0.00245 0.00072 0.00071 0.00154 0.00066 0.00065 0.00147 1.88455 1.81682 3.57124 3.56930 3.16215 3.15354 1.88034 1.87897 3.14757 3.53891 1.84346 1.84265 1.84238 3.58016 1.84327 1.84303 3.52983 3.58222 3.52225 1.81753 3.52420 1.81545 1.84156 3.15913 1.81728 1.88358 1.84344 1.84197 3.15349 1.81723 1.88445 1.87794 1.72619 1.74542 2.22834 2.22986 1.55375 1.85544 1.84329 1.82658 2.76747 1.92637 1.94526 1.83023 2.87755 2.77324 1.87627 1.86663 1.91322 2.06248 1.56064 2.15797 1.87117 1.86522 2.20573 1.83443 1.97004 1.85313 2.79109 1.62433 2.20291 1.73158 2.13494 1.83731 1.87068 1.83574 1.96207 1.84170 2.78779 1.60719 2.17690 1.74239 2.14944 1.86036 1.87123 2.91250 3.01200 2.96771 3.02771 2.99373 2.97695 2.91909 2.98448 3.13777 3.14050 3.09234 2.97356 2.97546 3.21055 3.16225 3.07433 2.17176 -2.21353 -0.18298 1.71492 -1.74058 0.15732 -0.66115 -2.76434 1.08374 0.65430 2.77780 -1.07129 1.08179 -2.80969 -0.91457 1.47713 2.24845 -1.66836 0.50192 0.23619 2.60257 -1.51034 -0.84933 -3.04584 -3.08149 1.00519 0.77418 -1.42233 2.36130 0.41830 -1.76673 2.57346 0.45482 -1.48818 0.76888 -1.17701 -0.72997 1.22464 1.22785 -2.70502 -0.62246 -1.31902 0.77798 -1.00928 2.87878 0.74333 -1.26441 2.68498 0.60719 -2.33599 -0.41331 -0.46884 1.45384 1.66840 -2.69211 -1.38424 0.70730 1.80237 0.16273 -2.17984 -0.16206 -1.80169 2.13892 1.39914 -0.67855 -1.81294 -0.18522 2.19192 0.14483 1.77256 -2.13349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.003699 0.000834 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.831105e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 613.1517456779 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) -0.0257809485 0.000000 0.997212 0.000000 0.961429 1.580460 0.000000 5.587128 5.381074 6.548362 0.000000 4.837228 5.034949 5.732999 2.178257 0.000000 3.178611 3.496627 3.985705 3.556480 2.370309 0.000000 2.654569 1.673590 3.192256 5.064008 5.415303 4.239975 0.000000 3.035198 2.160658 3.670994 4.596954 5.113501 3.877952 0.975085 0.000000 5.163598 4.675510 6.090788 1.668304 3.430282 3.970734 3.899501 3.407406 0.000000 4.740214 4.209099 5.639047 2.206092 3.636098 3.585420 3.404496 2.732465 0.975468 0.000000 3.022910 2.151491 3.667139 4.595335 5.087363 4.345725 0.974953 1.543379 3.396550 3.132328 0.000000 4.702888 4.176562 5.606430 2.219085 3.592278 4.068498 3.383744 3.122190 0.975314 1.546320 2.705780 0.000000 4.204498 4.572354 5.037862 3.040384 0.994300 1.872799 5.248249 5.043082 4.032525 4.098185 5.015619 4.049766 0.000000 4.860214 5.348867 5.612347 3.747975 1.572130 2.475732 6.151550 5.954218 4.912077 4.994763 5.946183 4.971320 0.961787 0.000000 5.935252 5.885241 6.884184 0.995120 1.665553 3.548004 5.800479 5.359983 2.658211 3.114683 5.361616 3.127558 2.649663 3.152695 0.000000 6.729514 6.664034 7.677681 1.570933 2.365778 4.464439 6.509250 6.116465 3.126267 3.767158 5.972585 3.543748 3.344725 3.723691 0.960694 0.000000 2.824946 3.052619 3.560709 4.095975 3.274662 0.975509 3.785055 3.353201 4.172727 3.583793 4.098017 4.269375 2.835223 3.436622 4.255872 5.199834 0.000000 1.889948 2.269224 2.592258 4.637390 3.743983 1.548099 3.340958 3.139571 4.544329 3.992031 3.716348 4.435611 3.152474 3.766230 4.851943 5.758087 0.974509 0.000000 3.960858 3.428067 4.722625 3.687329 4.354106 3.161936 2.824636 1.894711 2.820353 1.867166 3.126441 3.104124 4.469811 5.313780 4.373075 5.212615 2.659060 3.030134 0.000000 4.686219 4.171296 5.365469 4.297813 5.029594 3.755480 3.548263 2.582211 3.488230 2.516152 3.958292 3.913553 5.173419 5.951704 4.944523 5.778434 3.159906 3.628427 0.961675 0.000000 3.427617 3.130122 4.210624 3.636539 3.788511 2.240012 3.048607 2.277507 3.171592 2.335759 3.382029 3.409602 3.748792 4.535525 4.137172 5.052908 1.672122 2.157134 0.996691 1.576049 0.000000 2.823259 3.067507 3.559893 4.187325 3.283444 3.265357 3.818607 4.157410 4.234192 4.370496 3.376237 3.609449 2.824426 3.494255 4.358061 4.877371 3.704920 3.279250 4.731722 5.663096 4.272442 0.000000 3.180886 3.515282 3.984970 3.652140 2.389740 2.630717 4.278093 4.413968 4.041250 4.181925 3.900154 3.612496 1.865092 2.528190 3.651545 4.214198 3.276141 3.062528 4.585952 5.473147 4.013035 0.975497 0.000000 1.888614 2.283849 2.591057 4.697938 3.752497 3.058438 3.368521 3.765696 4.586889 4.519640 3.155794 3.996711 3.148648 3.806780 4.919099 5.555378 3.282523 2.648998 4.488364 5.382154 3.964421 0.974744 1.549034 0.000000 3.930185 3.408359 4.704434 3.714973 4.294712 4.487457 2.826922 3.140159 2.823487 3.130091 1.895533 1.863379 4.403680 5.303393 4.407520 4.787658 4.651084 4.419403 4.034173 4.956338 4.174199 2.657025 3.153880 3.020397 0.000000 4.651788 4.143962 5.343787 4.344769 4.977261 5.382140 3.534034 3.956232 3.491099 3.931825 2.568264 2.521156 5.113541 5.963626 5.006558 5.236725 5.586949 5.316541 4.947882 5.849788 5.130998 3.155171 3.747656 3.616178 0.961636 0.000000 3.400682 3.117751 4.193845 3.696439 3.748249 3.935979 3.061863 3.413853 3.204674 3.471653 2.287765 2.350935 3.694946 4.546376 4.204110 4.634876 4.212709 3.910397 4.205601 5.164654 4.105365 1.668821 2.231601 2.145872 0.997181 1.576843 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4559,1.3948,-.0995;-2.5845,.4084,-.029;-3.3273,1.7992,-.1385;2.6324,-.9098,.0164;2.3791,1.2517,-.0757;.4371,1.4958,-1.4126;-2.4194,-1.2526,.0923;-1.8713,-1.5293,-.6652;1.4016,-2.0293,.1399;.8228,-1.985,-.644;-1.8553,-1.4037,.873;.816,-1.8336,.8949;1.7072,1.9829,-.1253;2.1934,2.8023,-.2561;3.2738,-.1531,-.0626;4.0134,-.3529,.5171;-.3178,1.1593,-1.9308;-1.1091,1.42,-1.4252;-.451,-1.4964,-1.9188;-.4647,-1.8743,-2.803;-.3524,-.51,-2.022;-.3336,1.4766,1.7605;.4234,1.7439,1.2064;-1.1225,1.6469,1.214;-.4326,-1.1567,2.101;-.4588,-1.41,3.0283;-.35,-.1635,2.0687; 0.8211641 0.6414987 0.5923114 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= 3.18D-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 -688.292837253571 -688.292837254 1 6.860723024936e+02 -2.854585039617e+03 8.670939351407e+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 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= 3.99D+01 1.21D+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= 1.73D+00 1.69D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.43D-02 1.32D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.73D-05 7.89D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 6.26D-08 1.99D-05. 51 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 4.38D-11 8.31D-07. 5 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 2.45D-14 2.77D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 461 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.459 -0.176 80.886 0.493 -0.169 75.886 94.460 -0.273 94.724 0.950 -0.333 90.977 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4301.900S Thu Sep 29 19:13:12 2022 -19.14166 -19.13808 -19.13719 -19.13577 -19.12476 -19.11793 -19.11759 -19.11697 -19.11067 -1.03667 -1.03118 -1.02661 -1.02474 -1.01427 -1.00638 -1.00316 -0.99806 -0.99397 -0.56011 -0.55624 -0.55352 -0.55086 -0.53730 -0.53007 -0.52901 -0.52687 -0.52334 -0.45754 -0.44225 -0.42077 -0.41718 -0.40579 -0.38621 -0.38592 -0.38084 -0.35686 -0.34023 -0.33662 -0.33579 -0.33339 -0.32398 -0.32079 -0.31595 -0.31526 -0.30914 -0.00570 0.02305 0.03055 0.03266 0.04951 0.08442 0.09064 0.09312 0.09822 0.10659 0.10826 0.12829 0.13572 0.13777 0.14598 0.14872 0.15796 0.16373 0.17325 0.17422 0.18721 0.19570 0.20112 0.20552 0.21368 0.21864 0.22243 0.23405 0.23844 0.23963 0.24612 0.24884 0.25383 0.25959 0.26347 0.27140 0.27339 0.27639 0.28944 0.29195 0.29556 0.29587 0.29722 0.30912 0.31222 0.31662 0.33391 0.41107 0.41601 0.43328 0.44827 0.45021 0.46867 0.48272 0.50034 0.52232 0.53334 0.53592 0.55316 0.55705 0.56961 0.57677 0.58213 0.59213 0.59615 0.59877 0.61903 0.62822 0.64841 0.66200 0.66403 0.67137 0.92114 0.93183 0.95184 0.96096 0.96591 0.96858 0.97813 0.99112 0.99584 1.00785 1.01966 1.02817 1.04155 1.04226 1.05256 1.05457 1.05745 1.05765 1.07126 1.07772 1.08576 1.09257 1.10035 1.10537 1.11442 1.12923 1.17098 1.19642 1.24405 1.25548 1.27143 1.27742 1.28956 1.29347 1.30419 1.32672 1.33479 1.34955 1.35877 1.36862 1.38751 1.39573 1.40180 1.41815 1.44479 1.44942 1.46874 1.47763 1.49039 1.49675 1.50588 1.51996 1.52406 1.54659 1.58892 1.59282 1.61089 1.62367 1.63540 1.64505 1.69163 1.69930 1.71963 1.73126 1.74518 1.76249 1.78506 1.79383 1.79630 1.81609 1.82588 1.85593 2.02356 2.02676 2.02911 2.03835 2.04323 2.15847 2.16817 2.25262 2.26525 2.28866 2.30380 2.30982 2.31685 2.34308 2.37190 2.38624 2.39543 2.42546 2.47551 2.49351 2.51762 2.52109 2.53006 2.61643 2.62312 2.66250 2.67938 2.68386 2.70928 2.72264 2.75055 2.76015 2.80534 2.84246 2.85505 2.89047 3.05402 3.06764 3.07242 3.07680 3.10989 3.11199 3.11620 3.12408 3.13055 3.14540 3.15036 3.15449 3.16551 3.17261 3.19252 3.19495 3.22608 3.23136 3.28426 3.30413 3.30740 3.31058 3.31972 3.32377 3.33101 3.35494 3.39910 3.66901 3.67097 3.68436 3.69523 3.70374 3.74833 3.75086 3.75680 3.76662 3.88668 3.90479 3.90488 3.91667 3.91837 3.92007 3.93917 3.94678 3.95254 4.96755 4.99801 5.00210 5.00287 5.00977 5.01108 5.03316 5.03401 5.07385 5.36965 5.39253 5.39599 5.41145 5.42170 5.42954 5.43220 5.50000 5.55251 5.64469 5.64789 5.65364 5.66655 5.67197 5.67281 5.68319 5.75057 5.76028 49.86968 49.90187 49.91607 49.91940 49.92436 49.92825 49.93224 49.95574 49.96443 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 -0.771119 0.408353 0.312770 0.424204 0.418804 0.353752 -0.626968 0.339029 -0.671723 0.352612 0.336860 0.359666 -0.749631 0.300053 -0.706298 0.275535 -0.643354 0.337020 -0.773350 0.303057 0.421603 -0.642673 0.357686 0.337033 -0.769557 0.302266 0.414369 -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 -0.049996 0.048922 0.040555 -0.030774 -0.006559 0.047419 -0.048690 0.052046 -0.052922 -0.00000 2.02988052e-01 5.40973707e-01 2.80721482e-01 8.24590725e+01 -1.75844213e-01 8.08860563e+01 4.92741686e-01 -1.69095047e-01 7.58863244e+01 -3.3130 -1.8174 0.0003 0.0010 0.0011 3.7815 51.5897 64.4900 68.7226 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 51.5893 64.4900 68.7221 76.3867 81.9694 83.1167 86.4855 122.9618 171.8851 180.5062 181.7990 185.0549 197.9249 215.2544 220.7025 226.2903 235.0329 281.0809 290.8312 292.6546 301.4080 303.4784 312.9734 327.5255 332.6991 361.3561 459.4040 465.7890 469.6846 511.9330 540.2181 549.0667 569.1785 575.8281 629.1855 644.3623 704.3550 720.6442 737.3594 753.5280 759.4735 805.5000 886.7574 911.6519 968.3648 1021.1665 1084.7859 1130.7116 1641.7136 1643.0465 1652.8963 1659.3893 1676.7616 1680.5660 1697.5539 1719.9964 1737.8966 3151.7931 3174.7276 3180.0052 3246.8547 3291.6229 3590.6393 3595.0770 3615.5019 3616.6229 3618.4412 3622.5846 3673.1471 3675.5657 3879.8765 3881.3230 3881.5374 3884.1292 3892.2647 4.5477 6.3534 6.3858 6.8338 6.4783 6.6287 6.3616 7.7525 4.2955 5.0188 5.4418 5.3337 4.9603 4.3197 4.8680 5.1869 1.3093 5.0582 1.1471 4.5998 5.3139 1.1269 6.1027 1.8301 2.1302 1.2140 1.0502 1.0505 1.0402 1.0777 1.0297 1.0641 1.0444 1.0329 1.0471 1.0482 1.0514 1.0374 1.0598 1.0598 1.0860 1.0789 1.0734 1.0567 1.0492 1.0434 1.0406 1.0360 1.0727 1.0757 1.0752 1.0740 1.0727 1.0675 1.0659 1.0695 1.0627 1.0682 1.0685 1.0680 1.0666 1.0648 1.0504 1.0462 1.0477 1.0843 1.0476 1.0790 1.0831 1.0829 1.0662 1.0662 1.0662 1.0663 1.0664 0.0071 0.0156 0.0178 0.0235 0.0256 0.0270 0.0280 0.0691 0.0748 0.0963 0.1060 0.1076 0.1145 0.1179 0.1397 0.1565 0.0426 0.2355 0.0572 0.2321 0.2844 0.0611 0.3522 0.1157 0.1389 0.0934 0.1306 0.1343 0.1352 0.1664 0.1770 0.1890 0.1994 0.2018 0.2442 0.2564 0.3073 0.3174 0.3395 0.3546 0.3691 0.4125 0.4973 0.5174 0.5797 0.6411 0.7215 0.7804 1.7033 1.7109 1.7307 1.7424 1.7769 1.7763 1.8096 1.8642 1.8911 6.2521 6.3452 6.3630 6.6251 6.7976 7.9787 7.9668 8.0688 8.3559 8.0818 8.3428 8.6096 8.6193 9.4566 9.4632 9.4643 9.4781 9.5183 2.8297 2.5171 0.3791 0.6408 1.3916 0.8517 3.7549 0.5978 1.3085 1.8127 0.5817 0.0440 0.7004 9.8357 7.5778 14.9944 91.9470 43.6356 1.2973 28.8599 0.7670 0.6289 89.2645 83.1646 60.3105 143.6516 14.7069 9.5675 62.1422 52.2478 11.6275 68.9578 16.6859 57.7402 17.9196 25.4628 46.2529 4.4863 72.8854 137.2379 438.6576 787.3628 61.0294 52.3371 30.0491 137.7768 137.6791 14.7596 107.4946 196.6719 19.4945 35.1085 147.5847 26.9793 6.5531 10.6157 12.7808 7.2212 41.4567 29.2448 4088.5241 1284.7013 370.1233 463.2388 66.1711 32.3094 24.7252 35.7520 1212.6429 1228.6803 75.0510 64.5013 54.3248 57.5015 61.9342 -0.01 0.00 0.07 -0.01 0.00 0.06 -0.01 0.00 0.11 0.02 0.00 0.16 -0.01 -0.02 0.02 -0.07 -0.02 -0.08 0.00 -0.00 0.03 -0.03 0.00 0.01 0.00 -0.02 -0.12 0.02 0.02 -0.13 0.04 -0.00 0.01 -0.01 -0.04 -0.12 -0.00 -0.02 -0.15 0.01 -0.04 -0.22 0.03 0.02 0.38 -0.20 0.07 0.70 -0.10 0.01 -0.05 -0.07 0.01 -0.00 -0.08 0.01 -0.06 -0.14 0.01 -0.06 -0.11 0.01 -0.06 0.09 0.00 -0.05 0.05 0.02 -0.09 0.05 -0.00 -0.00 0.09 -0.00 -0.06 0.13 0.00 -0.06 0.10 -0.00 -0.07 -0.01 0.01 -0.05 -0.02 0.01 -0.02 0.00 0.01 -0.14 0.05 0.03 -0.13 0.03 0.01 0.20 0.10 -0.21 0.18 -0.04 0.01 0.03 -0.12 -0.05 -0.00 0.02 0.04 -0.20 -0.00 -0.08 -0.19 0.04 0.06 -0.01 0.03 0.11 -0.21 0.01 -0.01 0.22 -0.01 -0.01 0.11 0.06 0.03 0.01 0.01 -0.05 0.05 0.12 -0.20 0.14 0.10 -0.14 0.08 -0.18 -0.18 -0.09 -0.25 -0.13 -0.11 -0.07 -0.19 -0.02 -0.12 0.17 0.09 -0.09 0.17 0.13 -0.09 0.13 0.04 0.13 0.14 -0.14 0.19 0.07 -0.16 0.03 0.15 -0.07 0.07 0.11 0.00 -0.04 0.12 -0.00 0.11 0.21 0.01 0.16 0.19 0.01 0.10 0.11 -0.04 0.04 -0.12 -0.04 -0.21 0.11 -0.01 -0.21 0.05 0.00 0.11 0.22 0.01 0.09 0.10 0.03 -0.24 0.03 -0.01 0.07 0.07 0.02 0.01 0.03 -0.05 -0.10 0.09 -0.03 0.18 0.17 -0.00 0.14 0.19 0.05 0.03 -0.13 -0.01 0.05 -0.06 -0.02 -0.11 -0.12 0.11 -0.11 -0.16 0.13 -0.07 -0.13 0.06 0.08 -0.19 -0.01 0.08 -0.17 0.00 0.08 -0.10 0.02 -0.16 -0.19 -0.05 -0.17 -0.21 -0.06 -0.07 -0.19 -0.03 -0.17 -0.12 0.03 -0.14 -0.12 0.01 -0.19 -0.15 0.04 0.25 -0.04 -0.00 0.17 -0.20 -0.01 -0.06 0.01 0.11 -0.07 -0.12 -0.01 -0.03 -0.06 -0.01 0.02 0.20 0.02 0.03 0.20 0.01 -0.06 -0.07 -0.01 0.02 0.20 0.01 0.14 -0.23 -0.00 0.11 -0.22 -0.01 0.34 -0.12 -0.04 0.23 -0.10 0.11 -0.09 0.11 0.09 -0.09 0.07 0.11 -0.01 0.12 0.01 0.04 0.12 0.01 -0.07 0.12 0.03 -0.07 0.08 -0.10 -0.04 -0.03 -0.11 -0.07 0.04 -0.11 -0.08 0.09 -0.01 -0.06 0.11 -0.00 -0.11 0.10 -0.03 -0.01 0.01 0.28 -0.02 -0.00 0.08 -0.01 0.02 0.30 -0.03 0.00 0.03 0.01 0.03 -0.09 -0.07 -0.06 0.09 -0.03 -0.03 -0.24 -0.02 -0.03 -0.23 0.00 -0.03 0.08 0.07 -0.09 0.03 -0.03 -0.01 -0.23 -0.06 0.03 0.01 0.03 0.05 -0.11 0.04 0.02 -0.23 -0.04 0.00 -0.02 -0.02 0.03 -0.04 -0.09 -0.12 0.17 -0.07 -0.10 0.20 0.16 -0.13 -0.08 0.25 -0.06 -0.11 0.07 -0.11 0.00 0.14 0.13 0.08 0.10 0.12 0.03 0.10 0.13 0.13 -0.16 0.11 -0.14 -0.24 0.07 -0.15 -0.04 0.10 -0.08 -0.14 0.24 0.00 -0.08 0.23 -0.01 -0.16 0.20 0.01 0.16 -0.10 0.00 -0.12 -0.17 0.00 -0.17 -0.06 0.01 0.07 0.24 -0.04 0.06 0.18 -0.02 0.20 -0.14 0.02 0.20 -0.10 0.02 0.06 0.18 -0.04 0.19 -0.09 0.01 -0.16 -0.20 0.01 -0.19 -0.18 0.00 0.09 -0.04 -0.02 0.09 0.07 0.02 -0.16 -0.02 -0.03 -0.17 0.04 -0.07 0.15 -0.04 0.07 0.13 -0.06 0.08 0.02 -0.03 0.04 -0.15 -0.00 0.05 -0.16 -0.05 0.02 -0.16 0.06 0.08 0.12 -0.03 -0.07 0.07 -0.06 -0.08 0.01 -0.02 -0.03 0.17 0.01 0.05 0.18 0.00 0.01 0.16 -0.01 0.05 0.02 0.05 -0.00 -0.08 -0.10 -0.00 -0.04 -0.14 -0.15 0.17 0.01 -0.04 0.14 -0.02 -0.05 -0.13 0.22 -0.00 -0.11 0.17 -0.02 0.14 -0.02 -0.02 -0.13 0.19 0.00 -0.16 -0.18 -0.00 -0.24 -0.13 -0.00 0.08 -0.00 -0.02 -0.01 0.02 0.10 -0.04 -0.05 -0.20 -0.02 -0.06 -0.15 -0.00 -0.04 -0.19 0.03 -0.11 -0.16 -0.05 -0.04 -0.25 -0.01 0.03 0.24 -0.01 -0.09 0.17 0.01 0.00 0.20 -0.06 0.03 0.16 -0.06 -0.06 0.14 -0.07 0.03 0.24 -0.22 0.12 -0.01 -0.08 0.11 -0.01 -0.26 0.03 -0.00 -0.09 0.06 -0.01 0.11 0.06 -0.01 -0.01 -0.07 0.19 0.25 0.15 -0.01 0.20 0.07 -0.02 -0.14 0.13 -0.01 -0.14 0.05 -0.02 0.20 0.07 0.01 -0.13 0.04 0.02 0.12 0.07 -0.01 0.12 0.07 -0.04 -0.02 -0.01 0.00 -0.05 -0.08 0.02 -0.02 -0.12 0.24 -0.04 -0.04 0.15 0.03 -0.10 -0.20 0.04 -0.03 -0.22 0.01 -0.09 -0.08 -0.02 -0.16 -0.21 -0.02 -0.09 -0.17 -0.04 -0.06 -0.15 0.02 -0.08 0.22 0.02 -0.00 0.24 0.01 -0.09 0.10 -0.01 0.01 0.07 -0.01 0.01 0.05 -0.02 0.01 0.21 0.00 -0.00 0.08 0.02 0.03 0.18 -0.13 0.04 -0.20 0.00 0.00 0.02 -0.04 -0.03 -0.00 0.00 0.02 0.13 0.04 -0.05 0.11 0.05 0.03 -0.01 -0.03 0.08 0.10 0.02 0.03 0.26 0.02 0.07 0.55 -0.00 -0.00 0.02 0.15 -0.09 -0.21 -0.13 0.05 -0.18 -0.11 0.02 -0.12 -0.04 -0.10 -0.08 -0.03 -0.15 -0.06 -0.07 -0.12 -0.15 0.12 -0.07 -0.15 0.13 -0.07 -0.16 0.10 -0.03 -0.11 0.04 0.08 -0.09 0.05 0.12 -0.08 0.06 0.09 -0.15 0.01 0.02 -0.01 -0.05 0.03 -0.01 0.03 0.07 -0.02 -0.24 0.01 -0.00 -0.10 -0.20 0.02 0.05 -0.07 0.13 -0.09 -0.02 0.01 -0.08 -0.01 0.02 -0.11 0.22 -0.02 -0.11 0.21 -0.02 -0.07 -0.01 -0.00 -0.11 0.21 -0.00 -0.12 -0.19 0.03 -0.13 -0.18 0.03 -0.19 -0.01 -0.01 -0.27 0.04 0.12 0.07 -0.05 0.08 0.05 -0.03 0.03 0.16 0.05 0.10 0.33 0.03 0.11 0.11 0.06 0.11 0.11 -0.07 -0.08 0.09 -0.09 -0.13 0.08 -0.03 -0.03 0.15 0.04 -0.11 0.31 0.02 -0.11 0.12 0.05 -0.12 -0.00 -0.01 -0.15 -0.01 0.00 0.01 -0.00 -0.02 -0.30 0.01 -0.00 -0.10 0.00 0.01 0.04 -0.16 0.02 -0.02 -0.00 0.02 0.24 -0.07 -0.09 0.24 0.00 -0.03 -0.23 -0.01 0.07 -0.22 0.06 0.12 0.23 0.02 -0.13 -0.21 0.01 0.01 0.09 0.01 0.02 0.15 0.01 0.01 0.00 -0.06 -0.01 0.09 -0.16 -0.02 0.02 -0.16 -0.08 0.07 0.22 -0.03 -0.01 0.29 -0.01 -0.02 0.05 -0.01 0.01 0.15 0.04 0.03 0.16 -0.01 -0.00 0.15 0.11 0.06 -0.23 0.02 0.00 -0.31 0.01 0.00 -0.06 0.00 0.02 0.00 0.02 0.27 0.00 0.02 0.22 -0.00 0.04 0.50 -0.01 -0.00 -0.04 -0.00 -0.01 -0.00 0.19 -0.00 -0.06 -0.00 0.02 0.20 -0.07 -0.00 0.17 -0.00 -0.00 -0.09 0.00 0.01 -0.10 0.07 0.03 0.17 -0.01 -0.01 -0.09 -0.00 -0.01 -0.04 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.03 -0.01 0.03 0.22 0.01 -0.12 0.21 0.03 -0.17 0.12 -0.03 -0.04 0.13 -0.06 -0.03 0.15 -0.05 -0.08 -0.21 -0.04 -0.13 -0.19 -0.01 -0.07 -0.20 -0.07 -0.17 -0.12 0.03 -0.06 -0.12 0.06 -0.05 -0.14 0.04 -0.09 0.18 -0.10 0.01 0.25 -0.13 0.01 0.15 -0.15 0.01 0.01 0.02 -0.01 -0.06 -0.06 0.00 -0.02 -0.04 0.12 0.26 0.09 -0.00 0.25 0.08 -0.01 0.03 -0.02 0.01 0.03 -0.03 0.01 0.26 0.09 0.01 0.02 -0.02 -0.00 -0.09 -0.08 0.02 -0.14 -0.06 0.02 -0.02 0.04 -0.01 -0.05 0.12 0.06 -0.04 -0.03 0.13 -0.03 -0.03 0.15 -0.14 0.08 0.12 -0.32 0.11 0.11 -0.09 0.09 0.13 -0.02 -0.05 -0.13 0.00 -0.06 -0.12 -0.01 -0.05 -0.15 -0.15 0.07 -0.13 -0.33 0.09 -0.13 -0.09 0.07 -0.15 -0.07 0.03 0.02 -0.09 0.04 -0.00 -0.06 0.04 0.06 0.08 0.07 -0.08 -0.09 -0.11 -0.00 0.10 -0.02 0.15 -0.08 -0.05 -0.03 -0.05 -0.00 -0.03 0.11 -0.14 -0.00 0.09 -0.15 0.01 -0.08 -0.02 -0.02 0.12 -0.15 0.01 -0.15 -0.13 0.05 -0.21 -0.09 0.07 0.01 0.13 -0.05 -0.22 0.38 0.33 0.15 0.03 0.04 0.10 0.04 -0.04 -0.06 0.03 -0.12 -0.15 0.10 -0.15 0.02 0.02 -0.06 0.15 0.02 -0.09 0.13 -0.05 -0.17 0.12 0.03 -0.03 -0.05 0.06 0.18 -0.17 0.19 0.21 0.02 0.05 0.07 0.02 -0.00 0.09 0.02 -0.01 -0.02 0.02 0.02 0.28 -0.03 0.00 -0.16 -0.00 0.00 0.07 -0.05 0.00 -0.15 0.01 -0.01 -0.22 0.15 0.05 -0.15 -0.03 -0.00 -0.23 -0.14 0.10 -0.15 -0.14 -0.07 -0.14 0.08 -0.09 -0.13 0.04 0.04 0.10 0.09 0.04 0.27 0.01 -0.02 -0.02 -0.21 0.00 0.28 -0.05 -0.06 -0.10 -0.03 -0.01 -0.10 0.02 -0.01 0.25 0.01 -0.14 0.31 0.00 -0.01 0.13 -0.02 0.05 -0.09 -0.01 0.03 -0.08 -0.01 -0.02 -0.12 0.01 0.02 0.19 0.02 0.12 0.22 -0.00 0.01 0.09 0.32 -0.01 -0.00 0.13 0.01 0.00 0.40 0.18 -0.01 0.05 0.00 -0.03 -0.03 0.02 -0.02 -0.12 0.02 0.05 -0.18 0.01 0.01 -0.22 -0.06 0.01 0.00 -0.05 0.02 0.01 -0.02 0.02 -0.19 -0.05 0.00 0.01 -0.01 0.02 -0.02 0.03 0.01 -0.00 0.02 -0.02 0.06 -0.01 -0.02 -0.07 0.08 0.17 -0.17 0.00 0.13 -0.12 -0.05 0.24 0.08 0.00 -0.13 0.26 0.09 -0.17 -0.02 0.02 -0.03 -0.17 -0.03 -0.13 -0.12 0.00 -0.04 -0.12 -0.10 -0.23 0.08 0.03 0.11 0.22 0.11 0.14 -0.01 0.04 0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.02 -0.01 -0.00 -0.04 0.04 -0.11 -0.04 -0.06 -0.08 -0.02 0.06 -0.01 0.02 0.00 0.02 -0.01 -0.01 0.00 -0.03 -0.00 0.05 -0.03 -0.06 0.05 0.04 0.01 0.00 -0.03 0.03 0.04 0.04 0.03 0.02 0.12 -0.03 -0.05 0.03 -0.01 -0.08 -0.52 0.32 0.73 -0.01 0.03 -0.02 -0.02 0.02 -0.03 -0.00 -0.03 0.01 0.02 -0.03 0.01 0.01 -0.03 0.00 -0.01 -0.02 0.03 -0.01 0.03 0.05 -0.00 -0.01 0.02 0.01 -0.01 -0.05 -0.05 -0.04 -0.05 0.00 -0.01 -0.02 -0.06 -0.11 0.02 -0.07 -0.12 0.01 -0.05 -0.11 -0.14 0.21 0.01 -0.04 -0.09 0.25 -0.04 0.04 0.03 -0.05 -0.04 0.12 -0.01 -0.03 0.13 -0.01 -0.21 -0.12 0.01 -0.19 -0.03 0.01 -0.04 0.13 -0.01 -0.18 0.00 0.00 -0.19 0.14 -0.03 -0.29 0.26 0.29 0.25 -0.05 -0.01 0.17 -0.11 0.08 0.07 -0.10 0.00 0.05 -0.16 0.01 0.05 0.09 0.02 0.13 0.07 0.03 0.12 0.09 0.02 0.07 -0.11 0.02 -0.00 -0.09 -0.07 0.00 -0.12 0.11 0.05 0.10 -0.04 0.16 0.07 -0.05 0.09 0.10 -0.02 -0.01 -0.04 -0.04 -0.01 -0.04 -0.04 -0.01 -0.00 0.45 0.01 0.00 0.00 0.01 0.00 0.03 -0.06 -0.08 0.14 -0.01 0.04 0.00 -0.16 -0.04 -0.08 -0.00 -0.01 -0.01 -0.09 0.10 0.06 0.14 0.10 -0.09 0.09 -0.08 0.08 0.01 0.00 0.03 -0.02 -0.05 -0.43 -0.00 0.01 0.01 0.05 -0.02 -0.06 0.00 0.00 -0.01 -0.07 0.05 -0.14 -0.03 0.00 -0.00 0.42 -0.04 0.01 -0.05 0.01 -0.00 0.00 -0.03 0.01 0.05 0.08 0.13 0.06 -0.12 -0.11 0.03 0.02 0.01 -0.42 0.05 0.00 0.07 0.02 0.02 -0.05 -0.26 0.04 -0.08 -0.28 0.05 -0.02 -0.22 -0.17 -0.10 -0.01 0.01 0.07 -0.12 -0.00 0.02 -0.04 -0.13 -0.09 0.28 -0.02 -0.00 0.30 0.03 0.12 0.04 0.01 0.18 -0.04 -0.04 -0.18 0.21 0.04 0.06 0.06 -0.05 0.13 -0.05 0.00 0.20 -0.09 0.07 -0.12 0.02 -0.00 -0.14 0.09 0.04 -0.01 -0.08 -0.06 0.02 -0.21 0.07 0.04 0.07 -0.07 -0.35 0.06 -0.06 0.08 0.07 -0.11 -0.01 -0.04 0.06 -0.02 -0.04 0.04 -0.02 -0.11 0.05 -0.00 0.05 0.06 0.15 0.00 0.05 0.02 0.05 0.08 0.00 -0.02 -0.06 0.00 -0.03 -0.15 0.00 -0.01 0.06 -0.02 -0.02 -0.04 0.01 0.00 -0.09 0.04 0.26 0.05 -0.01 0.01 -0.05 0.01 -0.10 0.00 0.03 0.01 -0.08 0.06 -0.14 -0.11 -0.02 0.13 -0.01 -0.00 0.13 -0.13 -0.01 -0.01 -0.10 -0.00 0.03 0.19 -0.02 -0.01 0.02 0.04 -0.09 -0.08 0.02 0.26 0.07 0.03 0.24 0.09 0.01 -0.24 0.05 -0.17 -0.18 0.03 0.00 -0.26 0.07 -0.02 -0.23 0.10 -0.02 -0.25 0.08 -0.02 -0.23 0.10 -0.01 0.24 0.04 0.12 0.18 0.02 -0.00 0.26 0.06 0.00 0.00 -0.04 0.01 0.00 -0.01 -0.01 0.03 0.41 0.02 0.01 0.00 -0.01 0.01 0.03 -0.07 -0.08 0.14 0.00 -0.00 -0.00 0.15 0.05 0.08 -0.02 -0.01 0.01 0.08 -0.10 -0.07 -0.15 -0.05 0.09 -0.12 0.08 -0.09 -0.01 0.01 0.04 -0.04 -0.05 -0.46 0.02 0.01 -0.00 0.03 0.00 -0.02 -0.00 0.00 -0.00 -0.07 0.04 -0.13 0.04 0.00 0.00 -0.41 0.04 -0.01 0.02 0.00 -0.00 0.01 -0.00 -0.00 0.05 0.09 0.10 0.06 -0.06 -0.09 -0.04 0.00 -0.00 0.47 -0.04 -0.00 -0.01 -0.00 -0.01 0.02 -0.17 0.01 0.11 -0.19 0.02 -0.01 -0.24 0.01 0.03 0.02 0.01 -0.07 0.01 0.02 0.02 0.18 0.14 -0.01 0.19 -0.01 -0.08 0.04 -0.01 -0.09 0.02 0.00 -0.09 -0.03 0.01 -0.07 0.04 -0.00 -0.08 -0.05 0.01 -0.11 -0.03 0.00 -0.15 -0.00 0.02 0.04 0.01 0.01 0.08 -0.04 -0.06 0.05 0.25 0.05 0.03 0.12 0.08 0.01 -0.22 0.02 0.18 -0.26 0.04 0.04 -0.24 -0.01 0.05 0.26 -0.09 0.02 0.17 -0.17 0.03 0.12 -0.10 0.02 -0.24 0.00 0.14 -0.27 -0.00 0.04 -0.26 0.04 -0.00 -0.01 -0.06 -0.00 -0.00 -0.04 -0.01 0.05 0.65 -0.05 -0.12 0.01 -0.11 0.03 -0.07 -0.02 0.15 -0.04 -0.01 0.00 0.01 -0.03 0.00 -0.01 0.10 0.07 0.01 0.12 -0.01 -0.01 0.03 0.02 -0.01 0.06 0.06 -0.02 -0.07 0.06 -0.04 0.01 0.11 0.54 -0.02 -0.14 0.00 -0.10 -0.10 0.12 0.02 -0.04 0.04 -0.03 0.08 -0.10 -0.01 0.01 -0.03 -0.11 0.12 -0.07 0.01 0.02 0.06 0.01 0.04 0.01 0.04 -0.06 -0.01 0.05 -0.09 -0.10 -0.01 -0.02 0.01 -0.07 -0.09 -0.01 -0.00 -0.02 0.08 0.00 -0.00 -0.05 0.01 -0.00 -0.04 -0.01 0.03 0.56 0.04 0.14 -0.00 0.16 -0.05 -0.06 -0.01 0.07 -0.07 0.00 0.00 0.01 -0.03 -0.03 -0.01 -0.10 -0.07 0.01 -0.08 -0.06 -0.01 0.03 0.00 -0.01 -0.12 -0.01 -0.01 0.10 -0.10 -0.05 0.06 0.03 0.61 0.01 0.17 0.00 0.06 0.16 -0.08 -0.02 -0.03 0.01 -0.03 0.09 -0.07 0.01 0.01 0.01 0.08 0.07 -0.02 -0.00 0.02 0.07 -0.03 0.03 0.04 0.01 -0.18 -0.02 0.02 -0.08 -0.07 0.01 -0.01 -0.02 0.12 -0.11 -0.05 -0.02 -0.00 0.06 -0.01 0.00 0.00 0.09 -0.01 0.00 -0.06 -0.10 0.00 0.01 -0.03 0.00 -0.01 -0.01 -0.01 -0.01 -0.00 0.02 0.02 0.02 -0.00 -0.05 -0.11 -0.00 0.04 -0.01 -0.00 0.03 0.09 0.01 -0.05 -0.11 0.02 0.04 0.09 -0.02 0.00 0.01 0.00 0.01 0.00 0.02 -0.01 -0.01 -0.00 -0.03 0.04 0.04 0.01 -0.01 -0.00 -0.01 0.03 -0.05 -0.07 0.01 -0.00 0.67 -0.03 -0.00 -0.07 0.02 0.03 0.01 -0.01 0.00 -0.01 -0.01 -0.02 -0.01 0.03 0.05 -0.07 0.01 0.00 0.66 -0.01 0.02 -0.07 0.01 -0.03 0.00 0.00 0.02 0.02 -0.00 -0.02 -0.01 -0.03 -0.12 -0.06 0.04 -0.08 0.07 0.06 0.02 0.00 -0.02 -0.02 -0.00 0.00 0.00 -0.21 -0.13 -0.10 0.00 -0.00 0.01 0.10 -0.26 -0.08 0.20 0.10 -0.12 -0.10 0.21 -0.12 0.00 -0.00 0.01 -0.10 0.03 -0.12 0.00 0.00 0.00 -0.04 -0.13 0.01 -0.00 -0.00 -0.02 0.01 0.05 -0.04 0.00 -0.01 0.02 0.03 0.41 -0.17 -0.00 0.03 0.35 0.00 0.00 -0.02 -0.00 -0.06 -0.06 -0.01 -0.04 -0.01 0.00 0.02 0.02 -0.01 -0.41 -0.10 -0.02 0.03 0.34 -0.01 -0.02 0.00 -0.40 0.04 -0.01 0.21 0.46 -0.03 0.01 -0.02 0.00 0.02 0.02 -0.02 0.04 -0.04 -0.02 0.02 -0.02 0.00 0.08 0.14 -0.01 0.01 -0.02 0.00 0.02 0.09 -0.00 0.09 0.15 -0.02 0.01 0.11 -0.03 -0.00 0.00 0.00 -0.05 0.03 -0.01 -0.01 -0.00 -0.00 -0.01 0.03 0.01 0.00 0.01 0.01 0.05 -0.17 0.18 -0.01 0.01 0.00 0.08 -0.29 0.13 0.02 -0.02 -0.24 -0.00 0.01 -0.01 0.04 -0.04 0.02 0.05 -0.20 -0.15 -0.01 0.01 -0.00 0.08 -0.33 -0.10 0.01 0.02 0.27 -0.00 0.00 0.00 -0.03 0.00 -0.02 0.01 0.03 -0.03 0.25 -0.18 0.24 -0.33 -0.27 0.00 -0.00 0.15 -0.09 0.00 -0.00 -0.00 -0.04 -0.04 -0.02 -0.02 0.00 -0.01 0.10 0.06 -0.09 0.05 0.05 -0.03 -0.11 0.02 -0.08 -0.02 0.02 0.01 0.44 -0.25 -0.00 0.00 -0.01 0.00 0.21 0.45 -0.12 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.10 -0.04 0.02 -0.00 0.09 0.01 -0.01 -0.01 -0.02 0.15 0.04 -0.01 -0.05 -0.00 0.00 0.00 0.01 -0.02 -0.08 -0.02 0.05 -0.00 0.06 -0.01 -0.03 -0.00 -0.34 0.02 -0.01 0.18 0.39 0.00 -0.06 0.07 -0.12 -0.05 -0.04 0.08 0.06 0.07 -0.15 0.03 0.01 -0.00 -0.00 -0.03 -0.01 0.00 0.02 0.00 -0.07 -0.19 0.05 -0.00 -0.03 0.01 0.02 -0.13 0.06 -0.01 -0.01 -0.00 0.09 -0.07 -0.01 0.01 0.01 0.00 -0.04 -0.18 0.00 -0.00 0.01 -0.02 0.06 -0.09 0.14 -0.01 -0.02 0.00 0.08 0.33 -0.15 0.04 0.01 0.29 0.00 0.01 0.02 0.01 0.12 0.09 0.04 -0.11 -0.07 -0.01 -0.02 -0.00 0.09 0.35 0.10 0.05 -0.04 -0.29 -0.00 -0.00 0.02 -0.04 0.02 0.18 0.03 0.04 -0.19 0.03 -0.03 0.07 0.04 0.02 -0.17 -0.25 0.14 0.30 0.00 0.00 0.00 -0.05 0.13 -0.08 -0.00 0.00 -0.01 0.03 -0.07 -0.03 0.04 -0.16 -0.06 -0.04 0.04 -0.04 0.01 -0.00 -0.01 -0.06 0.05 0.10 -0.00 -0.01 0.01 0.04 0.09 -0.02 0.01 0.01 -0.01 -0.23 -0.21 -0.28 -0.01 -0.01 0.00 0.02 0.04 -0.02 0.16 -0.02 0.04 -0.02 -0.00 0.00 0.26 -0.12 0.33 0.24 0.15 -0.32 0.01 -0.00 0.00 -0.01 0.07 0.02 -0.16 0.01 -0.05 -0.00 -0.01 0.01 -0.08 -0.01 -0.11 0.04 0.09 -0.01 0.03 -0.04 0.37 0.22 0.17 -0.16 0.08 -0.17 -0.01 0.01 0.01 -0.01 0.08 -0.14 0.10 -0.00 0.01 -0.00 0.24 0.11 -0.18 -0.11 0.09 0.09 -0.25 -0.18 -0.14 0.02 -0.00 0.01 -0.35 0.20 -0.02 -0.01 -0.04 -0.01 0.06 0.35 0.02 -0.00 0.00 -0.01 0.07 0.09 0.06 -0.01 -0.01 0.00 0.08 0.13 -0.06 -0.13 0.01 0.11 -0.01 0.01 0.01 0.01 -0.12 -0.04 0.00 -0.05 -0.03 0.01 -0.01 -0.00 -0.07 0.13 0.03 0.04 -0.01 -0.09 0.00 0.00 0.03 0.00 -0.01 -0.21 0.00 -0.01 -0.12 -0.03 0.03 -0.10 -0.06 -0.05 0.03 -0.13 0.07 0.15 -0.00 -0.00 -0.02 0.42 -0.16 0.34 0.00 0.00 0.00 -0.02 -0.06 0.02 -0.40 0.25 0.32 0.02 0.03 0.01 -0.00 -0.00 -0.01 0.10 -0.05 0.07 0.01 0.01 0.00 -0.02 -0.12 -0.00 0.01 -0.01 0.00 -0.12 0.04 -0.23 -0.02 -0.00 -0.01 0.16 0.06 -0.04 -0.00 0.01 0.07 0.00 0.00 -0.00 0.02 0.06 0.05 0.03 -0.12 -0.08 0.01 0.00 -0.01 -0.15 -0.12 -0.05 0.08 0.00 0.11 -0.02 0.01 0.00 0.12 -0.01 -0.03 -0.09 -0.14 -0.01 0.01 -0.01 -0.06 -0.03 -0.01 0.02 0.26 -0.09 -0.34 -0.00 0.01 -0.00 0.04 -0.09 0.06 -0.00 -0.01 0.00 -0.03 0.05 0.02 -0.10 -0.04 0.06 0.05 0.10 0.02 -0.02 0.00 -0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.01 -0.00 0.00 0.24 0.18 0.30 0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.15 0.02 -0.00 -0.01 -0.01 -0.00 0.29 -0.04 0.40 0.28 0.12 -0.39 0.01 0.00 -0.00 -0.03 -0.05 -0.02 -0.15 0.02 0.04 -0.00 -0.00 0.02 -0.04 -0.01 -0.13 0.03 0.04 -0.11 0.13 -0.13 -0.02 0.04 0.03 -0.10 -0.03 -0.07 0.10 0.00 0.00 -0.00 -0.11 -0.21 -0.00 -0.00 -0.00 -0.02 -0.37 0.31 0.26 0.09 0.15 -0.04 0.39 -0.12 0.31 0.01 0.00 0.00 -0.08 0.06 0.03 -0.01 -0.01 0.01 0.05 0.19 -0.00 0.00 -0.00 -0.00 -0.04 0.12 -0.13 0.02 -0.01 -0.01 -0.25 0.15 -0.07 -0.10 0.01 0.11 -0.00 0.01 0.00 0.02 -0.06 0.00 0.02 -0.10 -0.07 -0.02 0.00 -0.01 0.20 -0.06 -0.02 0.03 0.00 0.04 -0.00 0.01 0.02 0.04 -0.01 -0.14 -0.02 -0.06 -0.15 -0.16 0.17 0.06 -0.04 -0.02 0.11 -0.03 -0.12 0.13 -0.00 -0.00 0.00 -0.21 -0.17 -0.08 0.01 0.00 0.02 0.18 0.10 -0.11 0.23 0.23 -0.12 -0.21 -0.28 -0.08 -0.01 -0.01 -0.02 0.09 -0.03 0.17 0.01 0.01 -0.01 -0.07 -0.20 0.03 0.00 -0.00 0.01 -0.04 0.15 -0.14 0.01 0.02 0.01 -0.09 -0.14 0.07 -0.14 0.02 -0.13 -0.00 -0.00 -0.00 0.04 0.29 0.21 0.06 -0.19 -0.16 -0.02 -0.00 0.01 0.14 0.05 0.03 0.21 -0.03 -0.05 -0.00 -0.02 0.01 -0.12 -0.00 -0.05 0.08 0.15 -0.06 0.15 -0.15 -0.18 -0.03 -0.01 0.10 0.02 -0.41 0.23 0.01 0.01 0.00 -0.08 -0.10 -0.01 -0.01 -0.02 0.00 0.05 -0.10 -0.04 -0.01 -0.13 -0.01 0.04 0.56 -0.11 0.00 0.01 -0.02 0.04 0.01 0.14 -0.01 0.00 0.01 0.02 0.07 -0.01 -0.00 0.00 -0.00 0.00 0.25 -0.13 0.02 0.01 0.00 -0.01 -0.05 0.03 -0.26 0.03 -0.06 0.01 -0.00 0.00 -0.03 0.08 -0.02 -0.03 -0.01 0.05 0.01 -0.02 0.01 -0.11 0.17 0.06 -0.10 -0.02 -0.12 -0.00 0.00 -0.01 0.01 0.02 0.28 -0.01 -0.02 -0.12 -0.03 0.03 0.07 0.01 0.02 0.10 0.05 -0.17 0.03 -0.00 -0.00 0.01 0.15 0.48 -0.07 0.00 0.00 -0.00 -0.04 0.08 0.03 -0.12 -0.43 0.01 0.02 -0.17 0.06 0.00 -0.00 -0.01 -0.01 0.02 0.07 0.00 -0.00 -0.01 -0.00 0.02 0.01 -0.01 -0.00 0.00 0.03 0.29 -0.10 0.00 -0.03 -0.00 0.07 0.11 -0.07 -0.10 -0.00 0.11 0.01 0.00 0.00 -0.05 0.18 0.02 -0.01 -0.33 -0.08 -0.01 0.03 -0.01 -0.04 -0.14 -0.06 0.14 0.02 0.12 0.00 -0.03 -0.00 -0.15 0.00 0.07 0.10 0.18 0.02 -0.13 0.14 0.05 -0.12 -0.07 0.11 -0.01 -0.06 0.07 0.01 0.01 -0.00 0.02 -0.02 0.01 0.00 -0.02 0.01 0.12 0.40 -0.06 -0.04 -0.07 0.01 -0.08 -0.22 -0.00 -0.01 0.02 -0.00 0.21 -0.12 -0.05 0.01 0.01 -0.01 -0.06 -0.20 0.02 0.01 -0.00 0.00 -0.02 0.17 -0.14 0.01 -0.02 -0.00 -0.04 0.07 -0.04 -0.23 0.02 0.06 -0.00 -0.00 -0.00 0.04 -0.35 -0.11 0.01 0.39 0.11 0.02 0.01 -0.00 -0.00 -0.08 -0.03 -0.29 0.04 0.06 -0.01 0.01 -0.00 0.03 0.02 0.04 -0.01 0.00 0.01 -0.05 0.05 -0.01 0.04 0.02 0.03 -0.06 0.20 -0.03 0.02 0.03 -0.00 -0.15 -0.37 0.03 -0.00 -0.03 0.01 0.13 0.49 -0.06 -0.17 -0.42 0.04 0.00 0.22 -0.05 0.00 -0.01 0.00 -0.04 0.01 -0.01 0.00 0.01 -0.00 -0.05 -0.11 0.02 0.01 0.01 -0.00 -0.04 -0.32 0.09 0.00 -0.01 0.00 -0.12 0.05 -0.02 0.01 -0.00 0.02 0.01 0.00 0.00 -0.05 0.14 -0.01 -0.02 -0.27 -0.04 0.00 0.01 -0.00 -0.12 -0.01 -0.01 0.04 0.00 0.02 0.00 0.00 -0.02 0.01 0.01 0.12 -0.01 -0.01 0.16 0.00 -0.01 0.05 0.02 0.02 0.13 0.00 -0.38 0.25 -0.00 -0.00 -0.01 0.06 -0.03 0.05 0.00 0.00 -0.00 -0.05 0.05 0.03 -0.05 0.07 0.04 0.04 -0.10 0.05 0.00 -0.00 -0.03 -0.01 0.04 0.20 -0.00 -0.01 -0.01 -0.00 0.05 0.01 0.00 0.03 -0.03 0.02 -0.39 0.23 -0.00 -0.01 0.00 0.01 0.14 -0.06 -0.01 0.01 0.08 -0.00 -0.03 -0.02 -0.01 0.40 0.19 -0.03 0.39 0.16 -0.00 0.01 0.00 0.01 -0.15 -0.04 0.04 0.00 0.08 0.01 -0.01 -0.00 -0.05 -0.01 0.02 0.02 0.03 0.00 -0.00 -0.01 -0.03 0.11 0.06 -0.05 -0.01 0.31 -0.19 -0.01 -0.02 0.00 0.14 0.31 -0.02 -0.00 -0.03 0.01 0.09 0.40 -0.04 0.12 0.29 -0.03 0.04 0.33 -0.05 0.01 -0.02 0.00 -0.16 0.07 -0.01 -0.00 0.00 -0.00 -0.03 -0.04 0.02 0.00 -0.02 0.01 -0.02 0.19 -0.13 -0.01 -0.02 -0.00 0.02 0.08 -0.05 0.02 -0.02 0.09 -0.00 -0.02 -0.01 -0.02 0.35 0.15 -0.03 0.24 0.11 -0.01 -0.02 0.01 0.01 0.07 0.03 0.06 -0.03 -0.07 0.00 0.02 -0.00 0.10 0.00 -0.00 -0.09 -0.17 0.00 0.12 -0.12 -0.14 -0.02 0.03 0.50 -0.01 -0.16 0.11 -0.02 -0.02 0.00 0.10 0.24 -0.02 -0.00 -0.01 0.01 0.11 0.27 -0.06 0.11 0.27 -0.03 -0.03 0.08 -0.03 0.00 0.01 -0.02 0.05 -0.01 -0.01 -0.01 0.00 -0.01 -0.03 0.02 0.03 -0.00 0.02 -0.01 -0.01 -0.23 0.11 -0.01 -0.02 0.00 0.03 0.13 -0.07 0.11 -0.02 0.08 -0.00 0.02 0.02 0.04 -0.34 -0.11 0.06 -0.23 -0.16 -0.00 -0.02 -0.00 0.04 0.15 0.05 0.01 -0.02 -0.08 -0.00 -0.01 0.01 -0.05 -0.01 -0.15 0.05 0.09 -0.02 0.00 -0.01 0.16 0.11 0.13 0.74 -0.01 0.19 -0.11 0.01 0.01 0.00 -0.07 -0.13 0.01 0.00 0.01 -0.01 -0.07 -0.13 0.04 -0.04 -0.13 0.01 0.03 -0.07 0.03 0.01 -0.01 -0.03 -0.13 0.07 -0.02 -0.00 -0.02 -0.02 0.02 0.18 0.02 -0.01 -0.01 0.02 -0.04 0.15 -0.14 -0.01 0.01 -0.00 -0.03 -0.08 0.04 0.23 -0.02 -0.04 0.01 -0.01 -0.00 0.00 0.12 0.05 0.02 0.10 0.02 0.01 0.01 -0.00 -0.00 -0.07 -0.02 -0.21 0.03 0.03 0.00 0.01 0.01 0.03 -0.02 -0.32 -0.03 -0.05 0.00 -0.33 0.33 0.50 -0.04 -0.04 -0.12 0.02 -0.19 0.08 -0.01 -0.01 0.01 0.03 0.15 -0.02 0.00 -0.02 -0.02 -0.10 0.02 0.06 0.05 0.02 -0.02 0.15 0.26 0.03 -0.01 0.01 0.00 0.12 -0.06 0.03 0.02 -0.00 -0.01 0.00 -0.03 0.00 -0.01 0.01 -0.01 0.03 -0.02 0.07 -0.01 -0.01 0.00 -0.00 0.06 -0.03 0.22 -0.03 0.03 0.01 0.01 0.00 -0.03 0.05 -0.03 -0.02 -0.16 -0.01 0.01 -0.01 -0.00 0.01 0.06 0.02 -0.34 0.02 -0.03 0.00 0.00 -0.02 0.00 0.04 0.53 -0.01 -0.02 -0.01 -0.21 0.20 0.36 0.01 0.02 0.19 -0.02 0.13 -0.04 -0.00 -0.00 -0.02 0.02 -0.13 0.05 0.00 -0.01 -0.02 -0.12 -0.16 0.06 0.00 0.19 0.02 0.13 0.25 0.02 -0.00 0.00 -0.01 0.03 -0.02 -0.02 0.01 -0.01 -0.01 0.02 0.06 0.00 0.01 -0.00 0.01 -0.04 -0.08 -0.04 0.01 0.00 -0.00 -0.01 -0.02 0.01 -0.39 0.04 -0.02 -0.01 0.00 0.01 0.01 -0.13 -0.04 0.03 -0.00 -0.06 -0.01 -0.01 -0.00 0.00 0.06 0.02 0.26 -0.03 -0.02 -0.00 -0.01 -0.00 -0.02 -0.00 0.05 0.04 0.07 -0.00 -0.05 0.05 0.08 -0.03 -0.01 -0.01 0.06 -0.22 0.02 0.01 0.01 -0.00 -0.06 -0.12 -0.00 0.00 -0.01 -0.00 -0.01 0.10 0.00 -0.06 -0.08 0.03 0.03 0.14 -0.02 -0.01 0.01 -0.00 0.07 -0.03 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.02 0.00 0.00 0.04 0.23 -0.03 -0.02 0.00 -0.00 -0.02 -0.01 0.01 0.58 -0.06 0.01 -0.02 0.00 -0.00 0.06 -0.22 0.01 0.04 0.23 -0.01 -0.02 0.00 0.00 -0.02 -0.01 -0.00 0.59 -0.05 0.01 0.00 -0.00 -0.02 -0.01 0.04 0.59 -0.00 -0.01 -0.02 0.04 -0.03 -0.07 -0.01 -0.01 -0.09 0.06 -0.14 -0.03 -0.00 -0.00 -0.02 0.00 -0.25 0.07 -0.00 0.00 0.00 0.03 0.06 -0.02 -0.00 0.26 0.03 -0.03 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.00 0.00 -0.01 -0.03 -0.00 -0.01 0.00 0.00 0.03 0.19 -0.04 -0.01 0.01 -0.00 -0.01 -0.03 0.01 0.39 -0.04 0.00 0.02 0.00 0.00 -0.07 0.15 -0.05 -0.02 -0.21 -0.01 0.01 -0.01 -0.00 0.01 0.02 0.01 -0.43 0.03 -0.01 -0.05 -0.02 0.00 0.71 -0.13 0.02 0.21 0.48 -0.03 0.04 -0.03 0.05 -0.04 -0.04 0.00 -0.04 0.03 0.04 -0.02 0.00 -0.00 0.12 -0.01 0.09 -0.01 0.00 -0.00 0.09 -0.03 -0.07 0.12 -0.02 -0.09 0.10 -0.01 0.07 0.00 0.00 -0.00 -0.04 0.02 -0.00 -0.00 0.00 -0.00 -0.02 -0.05 0.01 0.00 -0.00 -0.00 0.02 0.02 0.04 -0.00 -0.00 0.01 0.02 0.10 -0.04 -0.00 -0.02 -0.15 0.00 -0.00 0.00 -0.03 0.02 -0.03 0.01 0.01 -0.03 -0.00 -0.01 -0.01 0.02 0.15 0.04 -0.00 0.00 0.21 0.00 0.00 -0.00 -0.04 0.01 0.01 -0.01 -0.03 0.01 -0.00 -0.00 -0.00 0.01 0.01 0.02 -0.15 0.09 0.16 0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -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 -0.01 -0.02 0.14 0.09 0.17 0.00 0.02 -0.04 -0.04 -0.35 0.14 -0.00 0.07 0.51 -0.00 0.01 -0.02 0.15 -0.06 0.18 -0.14 -0.07 0.18 -0.00 -0.02 -0.03 0.03 0.34 0.09 -0.00 -0.00 0.48 -0.01 -0.00 0.00 0.13 -0.02 0.00 0.03 0.08 -0.01 0.16 -0.10 0.19 -0.17 -0.16 0.01 -0.06 0.02 0.08 -0.01 0.00 -0.00 0.11 -0.02 0.08 -0.00 0.00 -0.00 0.02 -0.01 -0.03 0.11 -0.03 -0.08 0.05 0.02 0.03 0.02 0.00 -0.00 -0.14 0.09 -0.00 -0.00 0.02 -0.01 -0.08 -0.19 0.04 0.00 -0.00 -0.01 0.06 0.02 0.08 0.00 0.01 -0.04 -0.03 -0.32 0.13 -0.01 0.07 0.47 -0.00 -0.00 0.02 -0.08 0.02 -0.10 0.08 0.02 -0.11 0.00 0.02 0.03 -0.02 -0.32 -0.08 0.01 0.00 -0.47 0.02 0.00 0.00 -0.22 0.04 -0.01 -0.06 -0.14 0.01 0.30 -0.20 0.35 -0.34 -0.31 0.03 0.02 -0.00 -0.02 0.01 0.00 0.00 -0.05 -0.00 -0.03 -0.01 0.00 -0.00 0.06 -0.06 -0.05 -0.05 0.00 0.03 0.10 -0.00 0.07 0.04 0.01 -0.00 -0.29 0.17 -0.01 -0.01 0.04 -0.02 -0.16 -0.35 0.08 -0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.00 -0.01 0.02 0.02 0.13 -0.05 0.00 -0.03 -0.21 -0.00 -0.00 0.00 -0.01 0.02 -0.01 0.02 0.04 -0.02 -0.00 -0.01 -0.02 0.02 0.17 0.04 0.01 -0.00 0.26 0.01 0.00 0.00 -0.18 0.03 -0.01 -0.05 -0.11 0.01 0.11 -0.09 0.10 0.23 0.23 -0.04 0.10 -0.07 -0.11 -0.03 0.02 -0.00 0.30 -0.13 0.27 -0.04 0.01 -0.00 0.30 -0.09 -0.23 0.30 -0.17 -0.25 0.31 -0.03 0.25 -0.03 -0.01 0.00 0.20 -0.12 0.00 -0.01 0.01 -0.01 -0.05 -0.09 0.03 -0.00 0.01 0.01 -0.09 -0.07 -0.11 -0.00 0.00 -0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.01 0.06 -0.03 0.07 -0.06 -0.02 0.07 -0.00 0.00 -0.00 0.02 0.01 0.00 0.02 0.00 0.03 0.00 0.00 -0.01 -0.02 0.01 0.05 -0.01 -0.01 0.01 0.03 -0.02 0.04 -0.01 -0.00 0.04 -0.27 0.19 0.27 -0.00 0.00 -0.00 0.03 -0.03 0.03 -0.00 0.00 -0.00 0.02 -0.02 -0.02 0.02 0.00 -0.02 0.04 0.01 0.03 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.02 -0.03 0.01 0.00 -0.02 -0.03 0.25 0.22 0.28 -0.00 -0.01 0.02 0.02 0.18 -0.07 0.01 -0.05 -0.28 -0.00 0.02 -0.03 0.28 -0.15 0.30 -0.25 -0.18 0.30 0.00 0.01 0.02 -0.01 -0.18 -0.05 -0.00 0.01 -0.27 -0.01 -0.00 -0.00 0.14 -0.03 0.00 0.04 0.09 -0.01 0.34 -0.24 0.31 0.32 0.32 -0.06 0.06 -0.03 -0.07 0.02 -0.01 0.00 -0.21 0.09 -0.19 0.01 0.00 -0.00 -0.13 -0.01 0.10 -0.21 0.12 0.18 -0.10 0.01 -0.09 -0.03 -0.01 0.00 0.27 -0.16 0.00 -0.01 0.03 -0.02 -0.15 -0.28 0.09 0.00 0.01 0.01 -0.07 -0.06 -0.07 0.00 0.00 -0.00 -0.01 -0.03 0.01 -0.03 0.01 0.04 0.00 0.00 -0.01 0.06 -0.03 0.07 -0.07 -0.05 0.08 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.02 0.00 -0.05 0.00 0.00 -0.00 -0.04 -0.00 0.00 -0.01 -0.03 0.00 -0.04 0.02 -0.04 0.11 0.10 -0.01 -0.18 0.12 0.18 0.03 -0.01 0.00 -0.25 0.09 -0.21 -0.04 0.00 -0.00 0.36 -0.08 -0.27 -0.24 0.12 0.20 0.35 -0.03 0.28 -0.01 -0.00 0.00 0.09 -0.05 0.00 0.00 -0.00 0.00 0.02 0.04 -0.01 0.00 -0.02 -0.02 0.16 0.13 0.18 -0.00 0.00 0.00 0.00 -0.02 0.01 -0.00 -0.01 -0.01 0.00 -0.01 0.02 -0.18 0.09 -0.20 0.16 0.10 -0.20 -0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.12 -0.03 0.00 0.03 0.08 -0.01 -0.12 0.08 -0.09 -0.17 -0.16 0.02 0.22 -0.15 -0.23 0.02 -0.01 0.00 -0.19 0.08 -0.17 -0.03 0.00 0.00 0.23 -0.04 -0.17 -0.19 0.11 0.16 0.23 -0.01 0.18 0.01 0.01 -0.00 -0.13 0.08 -0.00 0.01 -0.01 0.01 0.04 0.08 -0.02 -0.00 0.02 0.02 -0.20 -0.17 -0.23 0.00 0.00 -0.01 -0.01 -0.08 0.03 -0.01 0.02 0.11 -0.00 0.02 -0.03 0.23 -0.11 0.25 -0.21 -0.14 0.25 0.00 0.00 0.01 -0.01 -0.08 -0.02 -0.01 0.01 -0.12 0.01 0.03 -0.00 -0.08 -0.52 0.04 -0.03 0.02 -0.00 -0.24 -0.29 0.03 0.22 -0.23 0.01 0.04 0.02 0.03 -0.00 0.00 -0.00 0.03 -0.02 -0.05 0.00 -0.00 -0.00 -0.03 -0.00 -0.04 0.04 -0.02 0.06 -0.04 0.01 0.05 -0.01 0.01 -0.00 0.01 0.02 -0.00 0.02 0.02 -0.00 0.03 -0.01 0.02 0.00 -0.00 -0.00 -0.05 0.02 0.03 -0.00 -0.02 0.00 -0.00 -0.01 -0.02 0.04 0.37 -0.04 0.00 -0.00 0.01 0.05 0.02 -0.04 -0.06 0.02 -0.04 -0.00 -0.03 -0.00 -0.00 -0.01 0.04 0.05 0.54 -0.01 -0.01 -0.04 0.00 0.10 0.65 -0.05 0.04 -0.02 0.00 -0.36 -0.44 0.04 0.31 -0.34 0.02 0.04 0.02 0.02 0.00 -0.00 0.00 -0.03 0.02 0.05 0.00 -0.00 0.00 -0.04 -0.00 -0.05 -0.03 0.01 -0.05 -0.04 0.01 0.05 -0.02 0.02 -0.00 0.01 0.03 -0.00 0.02 0.03 -0.00 0.04 -0.01 0.02 -0.01 -0.00 -0.00 0.04 -0.02 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.03 0.01 -0.02 0.04 -0.01 0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.00 0.00 0.01 0.00 -0.02 -0.11 0.01 -0.01 0.00 0.00 -0.03 -0.04 0.00 0.03 -0.03 0.00 0.06 0.03 0.04 -0.00 0.00 0.01 0.03 -0.02 -0.05 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 0.01 -0.03 0.03 -0.01 -0.04 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.06 0.03 0.03 -0.00 -0.04 0.01 -0.00 -0.03 -0.05 0.08 0.71 -0.08 0.00 0.00 -0.00 -0.05 -0.02 0.03 0.04 -0.01 0.03 0.00 0.04 0.00 0.00 0.02 -0.04 -0.06 -0.65 0.02 -0.01 -0.03 0.00 0.07 0.49 -0.04 0.03 -0.02 0.00 0.25 0.30 -0.03 -0.15 0.17 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.03 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.03 0.01 -0.00 -0.02 -0.03 0.06 0.55 -0.06 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.03 -0.00 -0.00 -0.01 0.03 0.04 0.48 -0.02 -0.00 -0.00 0.00 0.00 0.03 -0.00 0.00 -0.00 0.00 -0.39 -0.45 0.03 -0.53 0.58 -0.04 -0.04 -0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 -0.00 -0.04 0.00 0.00 -0.00 -0.03 0.00 0.03 0.03 -0.03 0.00 -0.03 -0.06 0.01 0.02 0.03 -0.00 0.03 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 0.04 -0.00 0.00 0.00 -0.00 -0.04 -0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -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 -0.50 -0.21 -0.31 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.03 -0.00 0.04 0.01 -0.01 0.02 -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 0.02 0.03 0.25 -0.07 -0.14 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 0.01 0.09 -0.01 -0.01 -0.01 0.03 0.50 0.17 -0.33 -0.27 0.05 -0.16 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.09 0.01 -0.00 -0.00 0.00 0.00 0.07 -0.01 0.01 -0.01 0.00 -0.07 -0.08 0.01 0.01 -0.02 0.00 -0.02 -0.01 -0.01 -0.03 0.01 0.00 0.20 -0.11 -0.32 -0.04 0.01 -0.00 0.34 -0.01 0.51 0.19 -0.05 0.30 0.32 -0.11 -0.46 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.02 -0.00 0.01 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 0.01 -0.00 0.00 0.00 -0.00 -0.03 -0.01 0.02 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.01 0.09 -0.01 -0.00 -0.00 -0.00 0.03 0.03 -0.00 -0.04 0.05 -0.00 0.38 0.16 0.24 -0.02 0.01 0.01 0.22 -0.12 -0.33 0.01 -0.00 -0.01 -0.07 0.00 -0.12 0.15 -0.04 0.24 -0.17 0.05 0.23 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.02 -0.21 0.06 0.11 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.08 0.00 0.01 -0.01 0.03 0.29 0.09 -0.18 -0.37 0.08 -0.23 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.09 0.01 -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 -0.01 0.00 -0.05 -0.02 -0.03 0.00 0.00 0.04 0.22 -0.12 -0.30 0.00 -0.01 -0.06 0.32 -0.02 0.43 -0.27 0.08 -0.38 -0.33 0.11 0.43 -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 -0.02 -0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.00 0.00 0.00 -0.01 -0.08 -0.03 0.06 0.07 -0.01 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.00 0.02 -0.01 0.00 0.03 0.03 -0.00 0.03 -0.03 0.00 -0.31 -0.13 -0.19 -0.03 0.01 -0.00 0.24 -0.13 -0.37 0.02 -0.00 0.00 -0.19 0.01 -0.29 0.26 -0.07 0.40 -0.15 0.05 0.22 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.01 0.02 0.09 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.02 -0.00 -0.01 0.01 -0.02 -0.21 -0.07 0.13 0.29 -0.06 0.19 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 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.02 0.00 0.10 0.06 0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.03 0.04 -0.01 0.06 -0.01 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 -0.04 0.01 0.02 0.58 -0.19 -0.35 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.04 -0.00 0.05 0.00 0.00 -0.35 -0.13 0.25 -0.42 0.10 -0.28 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.03 0.01 0.02 -0.00 -0.00 -0.05 -0.30 0.16 0.42 0.00 -0.00 -0.04 0.25 -0.02 0.34 0.32 -0.09 0.45 -0.26 0.09 0.34 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.01 0.03 0.01 0.07 -0.00 -0.00 0.00 -0.00 -0.03 -0.01 0.02 0.04 -0.01 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.01 -0.07 0.01 -0.00 0.00 -0.00 -0.01 -0.07 0.01 0.03 -0.01 0.00 0.01 0.01 -0.00 -0.04 0.05 -0.00 0.33 0.15 0.23 -0.00 0.00 0.00 0.03 -0.01 -0.04 -0.00 0.00 0.00 0.01 0.00 0.01 0.02 -0.01 0.04 0.01 -0.00 -0.02 0.00 -0.00 0.00 0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.05 0.00 0.00 0.47 -0.15 -0.29 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.05 -0.00 -0.00 0.33 0.12 -0.24 0.43 -0.10 0.29 -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 -0.01 0.00 -0.05 0.02 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 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 -0.06 0.01 0.48 0.86 -0.13 0.00 0.00 0.00 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.06 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 0.01 -0.04 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.00 -0.01 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.02 -0.04 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.03 -0.05 0.02 0.39 0.87 0.01 0.04 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.01 -0.08 0.27 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.05 -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 -0.01 0.00 -0.02 0.01 -0.00 -0.02 -0.00 -0.00 0.00 0.03 0.05 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 -0.00 -0.11 -0.25 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.01 0.00 0.02 -0.06 -0.03 -0.27 0.91 -0.00 -0.05 -0.02 -0.05 0.03 -0.00 -0.03 -0.05 0.00 0.89 -0.44 0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.02 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.02 0.05 -0.02 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.02 0.04 -0.01 -0.05 0.01 -0.04 0.78 -0.19 0.59 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.00 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 162.09508 2197.78393 2813.32011 3046.94678 0.99997 0.00194 0.0073 -0.00192 0.99999 -0.00295 -0.00731 0.00293 0.99997 asymmetric 1 0.03941 0.03079 0.02843 0.82116 0.64150 0.59231 602527.1 74.23 92.79 98.88 109.90 117.94 119.59 124.43 176.91 247.30 259.71 261.57 266.25 284.77 309.70 317.54 325.58 338.16 404.41 418.44 421.06 433.66 436.64 450.30 471.24 478.68 519.91 660.98 670.17 675.77 736.56 777.25 789.98 818.92 828.49 905.26 927.09 1013.41 1036.85 1060.90 1084.16 1092.71 1158.93 1275.85 1311.66 1393.26 1469.23 1560.76 1626.84 2362.06 2363.98 2378.15 2387.49 2412.49 2417.96 2442.40 2474.69 2500.45 4534.73 4567.72 4575.32 4671.50 4735.91 5166.13 5172.51 5201.90 5203.51 5206.13 5212.09 5284.84 5288.32 5582.28 5584.36 5584.67 5588.40 5600.10 0.229490 0.250035 0.250979 0.182777 -688.063347 -688.042802 -688.041858 -688.110060 156.899 71.778 143.544 0.000 0.000 0.000 0.889 2.981 41.158 0.889 2.981 31.311 155.122 65.817 71.075 1 0.596 1.977 4.756 2 0.597 1.971 4.315 3 0.598 1.969 4.190 4 0.599 1.965 3.982 5 0.600 1.961 3.843 6 0.600 1.961 3.816 7 0.601 1.959 3.738 8 0.610 1.930 3.053 9 0.626 1.877 2.415 10 0.629 1.866 2.323 11 0.630 1.865 2.310 12 0.631 1.860 2.277 13 0.637 1.843 2.152 14 0.645 1.818 1.999 15 0.647 1.810 1.953 16 0.650 1.801 1.908 17 0.655 1.787 1.840 18 0.681 1.709 1.527 19 0.687 1.691 1.469 20 0.688 1.687 1.459 21 0.693 1.671 1.409 22 0.695 1.667 1.398 23 0.701 1.649 1.347 24 0.711 1.620 1.272 25 0.715 1.610 1.247 26 0.736 1.552 1.116 27 0.817 1.340 0.768 28 0.823 1.326 0.749 29 0.827 1.317 0.738 30 0.867 1.224 0.629 31 0.895 1.161 0.565 32 0.904 1.142 0.546 33 0.925 1.098 0.506 34 0.932 1.084 0.493 0.848172e-84 -84.071516 -193.581820 0.306667e+22 21.486667 49.474880 0.672969e-98 -98.172005 -226.049395 1 0.400646e+01 0.602761 1.387909 2 0.320035e+01 0.505198 1.163261 3 0.300162e+01 0.477356 1.099153 4 0.269754e+01 0.430967 0.992339 5 0.251167e+01 0.399962 0.920947 6 0.247654e+01 0.393846 0.906864 7 0.237876e+01 0.376350 0.866579 8 0.166080e+01 0.220318 0.507302 9 0.117172e+01 0.068824 0.158473 10 0.111251e+01 0.046305 0.106621 11 0.110411e+01 0.043011 0.099035 12 0.108344e+01 0.034805 0.080140 13 0.100822e+01 0.003557 0.008190 14 0.920739e+00 -0.035863 -0.082578 15 0.895981e+00 -0.047701 -0.109836 16 0.871781e+00 -0.059593 -0.137217 17 0.836140e+00 -0.077721 -0.178959 18 0.683617e+00 -0.165187 -0.380357 19 0.657241e+00 -0.182275 -0.419704 20 0.652494e+00 -0.185424 -0.426954 21 0.630460e+00 -0.200343 -0.461306 22 0.625424e+00 -0.203826 -0.469326 23 0.603135e+00 -0.219586 -0.505614 24 0.571344e+00 -0.243103 -0.559765 25 0.560672e+00 -0.251291 -0.578620 26 0.506771e+00 -0.295189 -0.679697 27 0.370418e+00 -0.431308 -0.993123 28 0.363407e+00 -0.439607 -1.012232 29 0.359217e+00 -0.444643 -1.023828 30 0.317628e+00 -0.498081 -1.146875 31 0.293219e+00 -0.532809 -1.226837 32 0.286072e+00 -0.543524 -1.251511 33 0.270618e+00 -0.567643 -1.307047 34 0.265736e+00 -0.575550 -1.325253 0.243321e+08 7.386179 17.007305 1 0.453754e+01 0.656821 1.512385 2 0.373918e+01 0.572776 1.318865 3 0.354298e+01 0.549369 1.264969 4 0.324348e+01 0.511012 1.176648 5 0.306095e+01 0.485856 1.118726 6 0.302651e+01 0.480942 1.107411 7 0.293074e+01 0.466977 1.075255 8 0.223444e+01 0.349168 0.803989 9 0.177394e+01 0.248939 0.573204 10 0.171971e+01 0.235454 0.542154 11 0.171204e+01 0.233515 0.537687 12 0.169325e+01 0.228721 0.526648 13 0.162540e+01 0.210959 0.485751 14 0.154774e+01 0.189698 0.436796 15 0.152605e+01 0.183569 0.422684 16 0.150499e+01 0.177533 0.408785 17 0.147423e+01 0.168566 0.388138 18 0.134695e+01 0.129353 0.297846 19 0.132581e+01 0.122482 0.282025 20 0.132204e+01 0.121244 0.279175 21 0.130466e+01 0.115498 0.265943 22 0.130072e+01 0.114184 0.262919 23 0.128344e+01 0.108374 0.249541 24 0.125923e+01 0.100106 0.230502 25 0.125123e+01 0.097339 0.224130 26 0.121191e+01 0.083471 0.192198 27 0.112226e+01 0.050094 0.115346 28 0.111811e+01 0.048486 0.111643 29 0.111566e+01 0.047532 0.109446 30 0.109236e+01 0.038365 0.088338 31 0.107964e+01 0.033277 0.076623 32 0.107605e+01 0.031834 0.073300 33 0.106854e+01 0.028789 0.066290 34 0.106623e+01 0.027851 0.064128 0.100000e+01 0.000000 0.000000 0.811164e+08 7.909109 18.211396 0.155375e+07 6.191380 14.256180 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5159 1.3750 0.7135 1.6328 -52.6035 -59.0070 -55.9134 0.8220 4.2677 -0.4782 3.2378 -3.1657 -0.0721 0.8220 4.2677 -0.4782 20.9919 32.5927 9.3813 4.6387 43.2608 15.2415 -4.1567 -44.6734 -10.7666 -2.8379 -983.4404 -789.9060 -563.7986 -94.0985 87.9341 63.4645 -1.2346 -0.5804 4.3317 -295.3917 -313.3939 -231.4622 -12.2501 -3.2922 17.8861 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.2928373 1.008E-9 1.666E-5 0.2294904 0.2500351 -688.0428022 -688.041858 -688.1100602 2.4055319,-2.2719495,-0.1335824,0.8245375,-3.1662153,0.2193504 C01 [X(H18O9)] -0.1775505 -0.5481254 0.2840698 -0.6473648 0.0314541 0.0004467 0.1068654 -0.9579055 -0.0093739 0.0053889 -0.0093752 -0.7617109 0.2442341 -0.116417 -0.0057674 -0.1349781 0.9958551 0.0427721 -0.0074615 0.0425598 0.2900294 0.1887954 0.0128197 0.0014135 -0.055151 0.2938198 -0.0009471 -0.0030223 -0.0011557 0.3164127 0.7068836 0.394222 0.0376896 0.4304973 0.617931 -0.0078898 0.0499509 -0.0176958 0.257205 0.5321505 -0.3834362 -0.0337379 -0.4105174 0.7306326 0.0276795 -0.0285287 0.0279662 0.263362 0.54283 0.1356327 -0.1961981 0.1147643 0.3063552 -0.0342725 -0.1692283 -0.0324403 0.3907708 -0.6487395 -0.0167388 0.0012998 -0.017206 -0.9180695 -0.0066919 0.0002008 -0.0060094 -0.7858397 0.3991393 0.0305587 0.1569948 0.0310587 0.2941323 -0.0186283 0.2064062 -0.0320721 0.5023427 -0.8042998 -0.1170533 -0.0004536 -0.1230347 -0.8033229 0.006282 -0.0055049 -0.0022111 -0.8023956 0.3914107 -0.0499961 -0.1780873 -0.0511515 0.3054117 0.0284999 -0.240007 0.0315056 0.5169393 0.4056103 0.0534481 -0.1532981 0.0615488 0.2912043 -0.0116219 -0.2024982 0.0011436 0.4971318 0.3796874 -0.0695156 0.1648319 -0.0835029 0.3177938 -0.061337 0.2286865 -0.0646144 0.5108613 -0.8322024 0.1879922 0.034651 0.1405698 -0.771494 0.0093038 0.02962 0.0109364 -0.7439184 0.2105702 -0.0624892 -0.0158811 -0.010921 0.2700936 -0.0062354 -0.0124971 -0.0121004 0.314109 -0.9346731 -0.0639642 -0.0765658 -0.1249532 -0.9118821 0.0556712 -0.1192886 0.0501394 -0.5182972 0.2904014 0.0046267 0.0496003 0.0589728 0.2387244 -0.0543695 0.0837993 -0.0324134 0.2646786 -0.824032 -0.0509187 0.0079534 -0.0452705 -0.9155228 -0.0189922 0.0134035 -0.0246654 -0.647903 0.5291683 -0.0235382 0.1883064 -0.0052005 0.2695526 0.0470192 0.1551017 0.0461518 0.3877047 -0.7939956 0.0203099 0.0114101 0.0260873 -0.958041 0.066734 0.0114183 0.0177818 -0.6134363 0.314326 0.0014448 -0.0087739 0.003332 0.2945158 -0.0550644 -0.0030812 0.0079548 0.1893527 0.290503 -0.0005736 0.0033882 -0.0014521 1.0174081 -0.0847147 0.0065614 -0.0762763 0.2232756 -0.8217762 -0.0440677 -0.0112605 -0.039412 -0.9216692 -0.009652 -0.0180135 -0.0049173 -0.6436959 0.5374264 0.1036252 0.2120758 0.0895057 0.2962975 0.0198467 0.1841894 0.0197761 0.4005093 0.5340232 0.0059881 -0.1893703 0.0184743 0.2854749 -0.0648277 -0.1530019 -0.061756 0.3727821 -0.7940656 0.0248877 -0.0008836 0.0271189 -0.9489896 -0.097788 -0.0060159 -0.0467154 -0.6248679 0.3144291 0.0007711 0.0066346 0.0038371 0.2851382 0.0659721 0.0032656 0.0037536 0.1949838 0.28956 -0.0090722 -0.0064185 -0.0098816 0.9965557 0.1726258 -0.0098435 0.1647493 0.2496142 82.4842383|-0.0980025|80.8742416|-0.4211732|0.0922146|75.8729733 0.000014265 -0.000005565 0.000002289 0.000005035 0.000033010 0.000002043 -0.000007537 -0.000017231 -0.000005042 -0.000022147 -0.000029023 -0.000002448 -0.000008129 0.000002396 -0.000005917 -0.000011927 0.000025899 0.000020187 -0.000024025 -0.000001171 -0.000005381 0.000003826 -0.000008023 0.000008633 -0.000000476 -0.000011749 -0.000030928 0.000012479 0.000037335 0.000058679 0.000017673 -0.000007323 0.000007758 -0.000011069 0.000008382 -0.000012992 0.000023193 -0.000022819 -0.000002913 -0.000021791 0.000003361 0.000006884 0.000010711 0.000034303 0.000003110 -0.000001784 -0.000013884 -0.000002186 0.000026783 0.000003540 -0.000005501 -0.000002239 0.000004081 -0.000004984 0.000006936 -0.000012856 -0.000038519 0.000000799 0.000013760 0.000006774 -0.000016009 -0.000040912 -0.000004196 0.000017238 -0.000012621 -0.000003727 -0.000002514 0.000021288 -0.000012275 -0.000000145 0.000005798 0.000014890 0.000010472 0.000002376 0.000009405 0.000002675 0.000009939 -0.000001435 -0.000022293 -0.000022293 -0.000002209 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5321,-1.2663,-.0535;2.6076,-.2739,.0082;3.4239,-1.6245,-.0782;-2.6716,.7675,-.0198;-2.3038,-1.3784,-.0863;-.3357,-1.5329,-1.3983;2.3539,1.3772,.11;1.801,1.6171,-.6565;-1.5031,1.9516,.1059;-.9134,1.9301,-.6709;1.7733,1.5061,.8826;-.917,1.7946,.8695;-1.5937,-2.0736,-.1206;-2.0345,-2.9188,-.2482;-3.2713,-.0227,-.0982;-4.0272,.1435,.4709;.4066,-1.1622,-1.9113;1.2044,-1.3757,-1.3941;.3995,1.4968,-1.9258;.4038,1.8661,-2.8137;.3543,.5056,-2.0197;.3949,-1.4415,1.783;-.3403,-1.754,1.2231;1.1982,-1.5754,1.2474;.351,1.1965,2.0969;.3527,1.46,3.0217;.3212,.2,2.0741; Gaussian 16 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5321,-1.2663,-.0535;2.6076,-.2739,.0082;3.4239,-1.6244,-.0782;-2.6716,.7675,-.0198;-2.3038,-1.3784,-.0863;-.3357,-1.5329,-1.3983;2.3539,1.3772,.11;1.801,1.6171,-.6565;-1.5031,1.9516,.1059;-.9134,1.9301,-.6709;1.7733,1.5061,.8826;-.917,1.7946,.8695;-1.5937,-2.0736,-.1206;-2.0345,-2.9188,-.2482;-3.2713,-.0227,-.0982;-4.0272,.1435,.4709;.4066,-1.1622,-1.9113;1.2044,-1.3757,-1.3941;.3995,1.4968,-1.9258;.4038,1.8661,-2.8137;.3543,.5056,-2.0197;.3949,-1.4415,1.783;-.3403,-1.754,1.2231;1.1982,-1.5754,1.2474;.351,1.1965,2.0969;.3527,1.46,3.0217;.3212,.2,2.0741; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-solo CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 613.1517456779 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) -0.0257809485 0.000000 0.997212 0.000000 0.961429 1.580460 0.000000 5.587128 5.381074 6.548362 0.000000 4.837228 5.034949 5.732999 2.178257 0.000000 3.178611 3.496627 3.985705 3.556480 2.370309 0.000000 2.654569 1.673590 3.192256 5.064008 5.415303 4.239975 0.000000 3.035198 2.160658 3.670994 4.596954 5.113501 3.877952 0.975085 0.000000 5.163598 4.675510 6.090788 1.668304 3.430282 3.970734 3.899501 3.407406 0.000000 4.740214 4.209099 5.639047 2.206092 3.636098 3.585420 3.404496 2.732465 0.975468 0.000000 3.022910 2.151491 3.667139 4.595335 5.087363 4.345725 0.974953 1.543379 3.396550 3.132328 0.000000 4.702888 4.176562 5.606430 2.219085 3.592278 4.068498 3.383744 3.122190 0.975314 1.546320 2.705780 0.000000 4.204498 4.572354 5.037862 3.040384 0.994300 1.872799 5.248249 5.043082 4.032525 4.098185 5.015619 4.049766 0.000000 4.860214 5.348867 5.612347 3.747975 1.572130 2.475732 6.151550 5.954218 4.912077 4.994763 5.946183 4.971320 0.961787 0.000000 5.935252 5.885241 6.884184 0.995120 1.665553 3.548004 5.800479 5.359983 2.658211 3.114683 5.361616 3.127558 2.649663 3.152695 0.000000 6.729514 6.664034 7.677681 1.570933 2.365778 4.464439 6.509250 6.116465 3.126267 3.767158 5.972585 3.543748 3.344725 3.723691 0.960694 0.000000 2.824946 3.052619 3.560709 4.095975 3.274662 0.975509 3.785055 3.353201 4.172727 3.583793 4.098017 4.269375 2.835223 3.436622 4.255872 5.199834 0.000000 1.889948 2.269224 2.592258 4.637390 3.743983 1.548099 3.340958 3.139571 4.544329 3.992031 3.716348 4.435611 3.152474 3.766230 4.851943 5.758087 0.974509 0.000000 3.960858 3.428067 4.722625 3.687329 4.354106 3.161936 2.824636 1.894711 2.820353 1.867166 3.126441 3.104124 4.469811 5.313780 4.373075 5.212615 2.659060 3.030134 0.000000 4.686219 4.171296 5.365469 4.297813 5.029594 3.755480 3.548263 2.582211 3.488230 2.516152 3.958292 3.913553 5.173419 5.951704 4.944523 5.778434 3.159906 3.628427 0.961675 0.000000 3.427617 3.130122 4.210624 3.636539 3.788511 2.240012 3.048607 2.277507 3.171592 2.335759 3.382029 3.409602 3.748792 4.535525 4.137172 5.052908 1.672122 2.157134 0.996691 1.576049 0.000000 2.823259 3.067507 3.559893 4.187325 3.283444 3.265357 3.818607 4.157410 4.234192 4.370496 3.376237 3.609449 2.824426 3.494255 4.358061 4.877371 3.704920 3.279250 4.731722 5.663096 4.272442 0.000000 3.180886 3.515282 3.984970 3.652140 2.389740 2.630717 4.278093 4.413968 4.041250 4.181925 3.900154 3.612496 1.865092 2.528190 3.651545 4.214198 3.276141 3.062528 4.585952 5.473147 4.013035 0.975497 0.000000 1.888614 2.283849 2.591057 4.697938 3.752497 3.058438 3.368521 3.765696 4.586889 4.519640 3.155794 3.996711 3.148648 3.806780 4.919099 5.555378 3.282523 2.648998 4.488364 5.382154 3.964421 0.974744 1.549034 0.000000 3.930185 3.408359 4.704434 3.714973 4.294712 4.487457 2.826922 3.140159 2.823487 3.130091 1.895533 1.863379 4.403680 5.303393 4.407520 4.787658 4.651084 4.419403 4.034173 4.956338 4.174199 2.657025 3.153880 3.020397 0.000000 4.651788 4.143962 5.343787 4.344769 4.977261 5.382140 3.534034 3.956232 3.491099 3.931825 2.568264 2.521156 5.113541 5.963626 5.006558 5.236725 5.586949 5.316541 4.947882 5.849788 5.130998 3.155171 3.747656 3.616178 0.961636 0.000000 3.400682 3.117751 4.193845 3.696439 3.748249 3.935979 3.061863 3.413853 3.204674 3.471653 2.287765 2.350935 3.694946 4.546376 4.204110 4.634876 4.212709 3.910397 4.205601 5.164654 4.105365 1.668821 2.231601 2.145872 0.997181 1.576843 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4559,1.3948,-.0995;-2.5845,.4084,-.029;-3.3273,1.7992,-.1385;2.6324,-.9098,.0164;2.3791,1.2517,-.0757;.4371,1.4958,-1.4126;-2.4194,-1.2526,.0923;-1.8713,-1.5293,-.6652;1.4016,-2.0293,.1399;.8228,-1.985,-.644;-1.8553,-1.4037,.873;.816,-1.8336,.8949;1.7072,1.9829,-.1253;2.1934,2.8023,-.2561;3.2738,-.1531,-.0626;4.0134,-.3529,.5171;-.3178,1.1593,-1.9308;-1.1091,1.42,-1.4252;-.451,-1.4964,-1.9188;-.4647,-1.8743,-2.803;-.3524,-.51,-2.022;-.3336,1.4766,1.7605;.4234,1.7439,1.2064;-1.1225,1.6469,1.214;-.4326,-1.1567,2.101;-.4588,-1.41,3.0283;-.35,-.1635,2.0687; 0.8211641 0.6414987 0.5923114 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= 3.18D-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 -688.292837253580 -688.292837254 1 6.860722952134e+02 -2.854585038154e+03 8.670939409573e+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. PT50.400S Thu Sep 29 19:13:18 2022 -19.14166 -19.13808 -19.13719 -19.13577 -19.12476 -19.11793 -19.11759 -19.11697 -19.11067 -1.03667 -1.03118 -1.02661 -1.02474 -1.01427 -1.00638 -1.00316 -0.99806 -0.99397 -0.56011 -0.55624 -0.55352 -0.55086 -0.53730 -0.53007 -0.52901 -0.52687 -0.52334 -0.45754 -0.44225 -0.42077 -0.41718 -0.40579 -0.38621 -0.38592 -0.38084 -0.35686 -0.34023 -0.33662 -0.33579 -0.33339 -0.32398 -0.32079 -0.31595 -0.31526 -0.30914 -0.00570 0.02305 0.03055 0.03266 0.04951 0.08442 0.09064 0.09312 0.09822 0.10659 0.10826 0.12829 0.13572 0.13777 0.14598 0.14872 0.15796 0.16373 0.17325 0.17422 0.18721 0.19570 0.20112 0.20552 0.21368 0.21864 0.22243 0.23405 0.23844 0.23963 0.24612 0.24884 0.25383 0.25959 0.26347 0.27140 0.27339 0.27639 0.28944 0.29195 0.29556 0.29587 0.29722 0.30912 0.31222 0.31662 0.33391 0.41107 0.41601 0.43328 0.44827 0.45021 0.46867 0.48272 0.50034 0.52232 0.53334 0.53592 0.55316 0.55705 0.56961 0.57677 0.58213 0.59213 0.59615 0.59877 0.61903 0.62822 0.64841 0.66200 0.66403 0.67137 0.92114 0.93183 0.95184 0.96096 0.96591 0.96858 0.97813 0.99112 0.99584 1.00785 1.01966 1.02817 1.04155 1.04226 1.05256 1.05457 1.05745 1.05765 1.07126 1.07772 1.08576 1.09257 1.10035 1.10537 1.11442 1.12923 1.17098 1.19642 1.24405 1.25548 1.27143 1.27742 1.28956 1.29347 1.30419 1.32672 1.33479 1.34955 1.35877 1.36862 1.38751 1.39573 1.40180 1.41815 1.44479 1.44942 1.46874 1.47763 1.49039 1.49675 1.50588 1.51996 1.52406 1.54659 1.58892 1.59282 1.61089 1.62367 1.63540 1.64505 1.69163 1.69930 1.71963 1.73126 1.74518 1.76249 1.78506 1.79383 1.79630 1.81609 1.82588 1.85593 2.02356 2.02676 2.02911 2.03835 2.04323 2.15847 2.16817 2.25262 2.26525 2.28866 2.30380 2.30982 2.31685 2.34308 2.37190 2.38624 2.39543 2.42546 2.47551 2.49351 2.51762 2.52109 2.53006 2.61643 2.62312 2.66250 2.67938 2.68386 2.70928 2.72264 2.75055 2.76015 2.80534 2.84246 2.85505 2.89047 3.05402 3.06764 3.07242 3.07680 3.10989 3.11199 3.11620 3.12408 3.13055 3.14540 3.15036 3.15449 3.16551 3.17261 3.19252 3.19495 3.22608 3.23136 3.28426 3.30413 3.30740 3.31058 3.31972 3.32377 3.33101 3.35494 3.39910 3.66901 3.67097 3.68436 3.69523 3.70374 3.74833 3.75086 3.75680 3.76662 3.88668 3.90479 3.90488 3.91667 3.91837 3.92007 3.93917 3.94678 3.95254 4.96755 4.99801 5.00210 5.00287 5.00977 5.01108 5.03316 5.03401 5.07385 5.36965 5.39253 5.39599 5.41145 5.42170 5.42954 5.43220 5.50000 5.55251 5.64469 5.64789 5.65364 5.66655 5.67198 5.67281 5.68319 5.75057 5.76028 49.86968 49.90187 49.91607 49.91940 49.92436 49.92825 49.93224 49.95574 49.96443 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 -0.771119 0.408353 0.312770 0.424204 0.418804 0.353752 -0.626968 0.339029 -0.671723 0.352612 0.336860 0.359666 -0.749631 0.300053 -0.706298 0.275535 -0.643353 0.337020 -0.773350 0.303057 0.421603 -0.642673 0.357686 0.337033 -0.769557 0.302266 0.414369 -0.00000 0.5159 1.3750 0.7135 1.6328 -52.6035 -59.0070 -55.9134 0.8220 4.2677 -0.4782 3.2378 -3.1657 -0.0721 0.8220 4.2677 -0.4782 20.9919 32.5927 9.3813 4.6387 43.2608 15.2415 -4.1567 -44.6734 -10.7666 -2.8379 -983.4406 -789.9061 -563.7987 -94.0985 87.9341 63.4645 -1.2346 -0.5804 4.3317 -295.3917 -313.3939 -231.4622 -12.2500 -3.2922 17.8861 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 29-Sep-2022 0 Wavefunction 9Agua-solo CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.2928373 RMSD=1.518e-09 Dipole=-0.1775504,-0.5481253,0.2840697 Quadrupole=2.4055304,-2.2719476,-0.1335828,0.8245373,-3.1662157,0.2193507 PG=C01 [X(H18O9)] 0 2.5320523393 -1.2663182492 -0.0534528331 0 2.6076318943 -0.2738880052 0.0082030359 0 3.4239455233 -1.6244504523 -0.0782150246 0 -2.6716310418 0.7675329019 -0.01982216 0 -2.3037651412 -1.3784076222 -0.0863003464 0 -0.3357016414 -1.5328802499 -1.3982566967 0 2.3538645857 1.3772124646 0.1100466724 0 1.8010382287 1.6171461444 -0.6565082975 0 -1.503101328 1.9515837412 0.1058755583 0 -0.9134048495 1.9301247653 -0.670870905 0 1.7732876155 1.5060512093 0.8826172195 0 -0.9170322033 1.7945870172 0.8694932326 0 -1.5936797307 -2.0735604873 -0.1205513402 0 -2.0344574182 -2.9188167333 -0.2481871777 0 -3.2712857664 -0.0227426286 -0.0981955024 0 -4.0272037536 0.1434905912 0.470915524 0 0.4065616755 -1.1622011128 -1.9113462537 0 1.204388408 -1.3756647634 -1.3940705308 0 0.3994901028 1.49681027 -1.9258035705 0 0.4038192109 1.8661153938 -2.8137300538 0 0.3542851958 0.5055856572 -2.0197305137 0 0.3948824762 -1.4415352006 1.7830100444 0 -0.3403155253 -1.7539980069 1.2231475443 0 1.1981952563 -1.5753852027 1.2473802975 0 0.3510396178 1.1965215072 2.0968858462 0 0.3526911143 1.4600026871 3.021720551 0 0.321201688 0.200046868 2.0741157394 Gaussian 16 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5321,-1.2663,-.0535;2.6076,-.2739,.0082;3.4239,-1.6244,-.0782;-2.6716,.7675,-.0198;-2.3038,-1.3784,-.0863;-.3357,-1.5329,-1.3983;2.3539,1.3772,.11;1.801,1.6171,-.6565;-1.5031,1.9516,.1059;-.9134,1.9301,-.6709;1.7733,1.5061,.8826;-.917,1.7946,.8695;-1.5937,-2.0736,-.1206;-2.0345,-2.9188,-.2482;-3.2713,-.0227,-.0982;-4.0272,.1435,.4709;.4066,-1.1622,-1.9113;1.2044,-1.3757,-1.3941;.3995,1.4968,-1.9258;.4038,1.8661,-2.8137;.3543,.5056,-2.0197;.3949,-1.4415,1.783;-.3403,-1.754,1.2231;1.1982,-1.5754,1.2474;.351,1.1965,2.0969;.3527,1.46,3.0217;.3212,.2,2.0741; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-solo CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 613.1517456779 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) -0.0257809485 0.000000 0.997212 0.000000 0.961429 1.580460 0.000000 5.587128 5.381074 6.548362 0.000000 4.837228 5.034949 5.732999 2.178257 0.000000 3.178611 3.496627 3.985705 3.556480 2.370309 0.000000 2.654569 1.673590 3.192256 5.064008 5.415303 4.239975 0.000000 3.035198 2.160658 3.670994 4.596954 5.113501 3.877952 0.975085 0.000000 5.163598 4.675510 6.090788 1.668304 3.430282 3.970734 3.899501 3.407406 0.000000 4.740214 4.209099 5.639047 2.206092 3.636098 3.585420 3.404496 2.732465 0.975468 0.000000 3.022910 2.151491 3.667139 4.595335 5.087363 4.345725 0.974953 1.543379 3.396550 3.132328 0.000000 4.702888 4.176562 5.606430 2.219085 3.592278 4.068498 3.383744 3.122190 0.975314 1.546320 2.705780 0.000000 4.204498 4.572354 5.037862 3.040384 0.994300 1.872799 5.248249 5.043082 4.032525 4.098185 5.015619 4.049766 0.000000 4.860214 5.348867 5.612347 3.747975 1.572130 2.475732 6.151550 5.954218 4.912077 4.994763 5.946183 4.971320 0.961787 0.000000 5.935252 5.885241 6.884184 0.995120 1.665553 3.548004 5.800479 5.359983 2.658211 3.114683 5.361616 3.127558 2.649663 3.152695 0.000000 6.729514 6.664034 7.677681 1.570933 2.365778 4.464439 6.509250 6.116465 3.126267 3.767158 5.972585 3.543748 3.344725 3.723691 0.960694 0.000000 2.824946 3.052619 3.560709 4.095975 3.274662 0.975509 3.785055 3.353201 4.172727 3.583793 4.098017 4.269375 2.835223 3.436622 4.255872 5.199834 0.000000 1.889948 2.269224 2.592258 4.637390 3.743983 1.548099 3.340958 3.139571 4.544329 3.992031 3.716348 4.435611 3.152474 3.766230 4.851943 5.758087 0.974509 0.000000 3.960858 3.428067 4.722625 3.687329 4.354106 3.161936 2.824636 1.894711 2.820353 1.867166 3.126441 3.104124 4.469811 5.313780 4.373075 5.212615 2.659060 3.030134 0.000000 4.686219 4.171296 5.365469 4.297813 5.029594 3.755480 3.548263 2.582211 3.488230 2.516152 3.958292 3.913553 5.173419 5.951704 4.944523 5.778434 3.159906 3.628427 0.961675 0.000000 3.427617 3.130122 4.210624 3.636539 3.788511 2.240012 3.048607 2.277507 3.171592 2.335759 3.382029 3.409602 3.748792 4.535525 4.137172 5.052908 1.672122 2.157134 0.996691 1.576049 0.000000 2.823259 3.067507 3.559893 4.187325 3.283444 3.265357 3.818607 4.157410 4.234192 4.370496 3.376237 3.609449 2.824426 3.494255 4.358061 4.877371 3.704920 3.279250 4.731722 5.663096 4.272442 0.000000 3.180886 3.515282 3.984970 3.652140 2.389740 2.630717 4.278093 4.413968 4.041250 4.181925 3.900154 3.612496 1.865092 2.528190 3.651545 4.214198 3.276141 3.062528 4.585952 5.473147 4.013035 0.975497 0.000000 1.888614 2.283849 2.591057 4.697938 3.752497 3.058438 3.368521 3.765696 4.586889 4.519640 3.155794 3.996711 3.148648 3.806780 4.919099 5.555378 3.282523 2.648998 4.488364 5.382154 3.964421 0.974744 1.549034 0.000000 3.930185 3.408359 4.704434 3.714973 4.294712 4.487457 2.826922 3.140159 2.823487 3.130091 1.895533 1.863379 4.403680 5.303393 4.407520 4.787658 4.651084 4.419403 4.034173 4.956338 4.174199 2.657025 3.153880 3.020397 0.000000 4.651788 4.143962 5.343787 4.344769 4.977261 5.382140 3.534034 3.956232 3.491099 3.931825 2.568264 2.521156 5.113541 5.963626 5.006558 5.236725 5.586949 5.316541 4.947882 5.849788 5.130998 3.155171 3.747656 3.616178 0.961636 0.000000 3.400682 3.117751 4.193845 3.696439 3.748249 3.935979 3.061863 3.413853 3.204674 3.471653 2.287765 2.350935 3.694946 4.546376 4.204110 4.634876 4.212709 3.910397 4.205601 5.164654 4.105365 1.668821 2.231601 2.145872 0.997181 1.576843 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4559,1.3948,-.0995;-2.5845,.4084,-.029;-3.3273,1.7992,-.1385;2.6324,-.9098,.0164;2.3791,1.2517,-.0757;.4371,1.4958,-1.4126;-2.4194,-1.2526,.0923;-1.8713,-1.5293,-.6652;1.4016,-2.0293,.1399;.8228,-1.985,-.644;-1.8553,-1.4037,.873;.816,-1.8336,.8949;1.7072,1.9829,-.1253;2.1934,2.8023,-.2561;3.2738,-.1531,-.0626;4.0134,-.3529,.5171;-.3178,1.1593,-1.9308;-1.1091,1.42,-1.4252;-.451,-1.4964,-1.9188;-.4647,-1.8743,-2.803;-.3524,-.51,-2.022;-.3336,1.4766,1.7605;.4234,1.7439,1.2064;-1.1225,1.6469,1.214;-.4326,-1.1567,2.101;-.4588,-1.41,3.0283;-.35,-.1635,2.0687; 0.8211641 0.6414987 0.5923114 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= 3.18D-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 -688.292837253580 -688.292837254 1 6.860722952134e+02 -2.854585038154e+03 8.670939409573e+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 7.4598 166.20 0.0179 0.000 45 46 0.69005 45 48 0.10360 -688.018695172 2 Singlet-A 7.5916 163.32 0.0220 0.000 43 46 -0.41815 44 46 0.55453 3 Singlet-A 7.6415 162.25 0.0964 0.000 43 46 0.54942 44 46 0.41271 4 Singlet-A 7.7376 160.24 0.0390 0.000 42 46 0.67875 5 Singlet-A 7.7875 159.21 0.0191 0.000 41 46 0.64121 41 47 -0.18625 6 Singlet-A 7.9951 155.08 0.0010 0.000 39 46 -0.14199 39 49 -0.14778 40 46 0.62735 40 47 0.10135 40 48 0.10603 7 Singlet-A 8.0549 153.92 0.0084 0.000 37 46 -0.15372 37 47 0.11190 38 46 0.59978 38 47 0.15773 38 48 -0.16859 39 46 -0.15096 8 Singlet-A 8.0901 153.25 0.0944 0.000 38 46 0.14023 39 46 0.61095 39 48 0.11581 40 46 0.15018 40 49 -0.17786 45 47 -0.10520 9 Singlet-A 8.1574 151.99 0.1149 0.000 37 46 0.61625 37 47 -0.19127 38 46 0.15499 38 47 0.10408 10 Singlet-A 8.3299 148.84 0.0039 0.000 41 46 -0.15096 45 47 0.63800 45 50 -0.14652 11 Singlet-A 8.4569 146.61 0.0017 0.000 43 47 -0.43578 44 47 0.53446 12 Singlet-A 8.4951 145.95 0.0006 0.000 40 46 -0.10273 45 48 0.41502 45 49 0.54053 13 Singlet-A 8.5228 145.47 0.0236 0.000 42 47 0.32405 43 47 0.44930 44 47 0.34553 45 49 -0.12808 14 Singlet-A 8.5316 145.32 0.0028 0.000 41 46 0.10105 41 47 0.27192 41 50 -0.16886 43 47 -0.15674 44 47 -0.13618 45 46 -0.11971 45 48 0.39915 45 49 -0.32694 45 50 0.13439 15 Singlet-A 8.5723 144.63 0.0009 0.000 36 46 -0.18610 41 46 0.10311 41 47 0.14095 42 47 0.27518 43 47 -0.10642 43 48 0.40383 44 48 0.30182 44 49 -0.20831 16 Singlet-A 8.6066 144.06 0.0291 0.000 36 46 0.22867 41 46 0.14468 41 47 0.35787 41 50 -0.12737 42 47 0.19477 43 48 -0.12069 44 48 -0.15833 44 49 0.11033 45 47 0.16637 45 48 -0.30571 45 49 0.20027 17 Singlet-A 8.6136 143.94 0.0010 0.000 38 46 0.10990 42 48 0.10387 42 49 0.11818 43 48 0.45784 44 48 -0.34654 44 49 0.32465 18 Singlet-A 8.6584 143.20 0.0042 0.000 36 46 0.21796 40 49 0.11846 41 47 -0.35395 42 47 0.44178 43 47 -0.16106 43 49 0.13069 44 47 -0.13782 19 Singlet-A 8.6821 142.80 0.0061 0.000 42 48 -0.23198 42 49 -0.13476 43 49 0.23338 44 48 0.34782 44 49 0.43772 20 Singlet-A 8.7134 142.29 0.0159 0.000 36 46 -0.17284 40 49 0.11994 41 47 0.11006 42 48 0.34358 42 49 -0.21286 43 48 -0.11466 43 49 0.43047 45 50 -0.12296 PT3955.800S Thu Sep 29 19:21:34 2022 -19.14166 -19.13808 -19.13719 -19.13577 -19.12476 -19.11793 -19.11759 -19.11697 -19.11067 -1.03667 -1.03118 -1.02661 -1.02474 -1.01427 -1.00638 -1.00316 -0.99806 -0.99397 -0.56011 -0.55624 -0.55352 -0.55086 -0.53730 -0.53007 -0.52901 -0.52687 -0.52334 -0.45754 -0.44225 -0.42077 -0.41718 -0.40579 -0.38621 -0.38592 -0.38084 -0.35686 -0.34023 -0.33662 -0.33579 -0.33339 -0.32398 -0.32079 -0.31595 -0.31526 -0.30914 -0.00570 0.02305 0.03055 0.03266 0.04951 0.08442 0.09064 0.09312 0.09822 0.10659 0.10826 0.12829 0.13572 0.13777 0.14598 0.14872 0.15796 0.16373 0.17325 0.17422 0.18721 0.19570 0.20112 0.20552 0.21368 0.21864 0.22243 0.23405 0.23844 0.23963 0.24612 0.24884 0.25383 0.25959 0.26347 0.27140 0.27339 0.27639 0.28944 0.29195 0.29556 0.29587 0.29722 0.30912 0.31222 0.31662 0.33391 0.41107 0.41601 0.43328 0.44827 0.45021 0.46867 0.48272 0.50034 0.52232 0.53334 0.53592 0.55316 0.55705 0.56961 0.57677 0.58213 0.59213 0.59615 0.59877 0.61903 0.62822 0.64841 0.66200 0.66403 0.67137 0.92114 0.93183 0.95184 0.96096 0.96591 0.96858 0.97813 0.99112 0.99584 1.00785 1.01966 1.02817 1.04155 1.04226 1.05256 1.05457 1.05745 1.05765 1.07126 1.07772 1.08576 1.09257 1.10035 1.10537 1.11442 1.12923 1.17098 1.19642 1.24405 1.25548 1.27143 1.27742 1.28956 1.29347 1.30419 1.32672 1.33479 1.34955 1.35877 1.36862 1.38751 1.39573 1.40180 1.41815 1.44479 1.44942 1.46874 1.47763 1.49039 1.49675 1.50588 1.51996 1.52406 1.54659 1.58892 1.59282 1.61089 1.62367 1.63540 1.64505 1.69163 1.69930 1.71963 1.73126 1.74518 1.76249 1.78506 1.79383 1.79630 1.81609 1.82588 1.85593 2.02356 2.02676 2.02911 2.03835 2.04323 2.15847 2.16817 2.25262 2.26525 2.28866 2.30380 2.30982 2.31685 2.34308 2.37190 2.38624 2.39543 2.42546 2.47551 2.49351 2.51762 2.52109 2.53006 2.61643 2.62312 2.66250 2.67938 2.68386 2.70928 2.72264 2.75055 2.76015 2.80534 2.84246 2.85505 2.89047 3.05402 3.06764 3.07242 3.07680 3.10989 3.11199 3.11620 3.12408 3.13055 3.14540 3.15036 3.15449 3.16551 3.17261 3.19252 3.19495 3.22608 3.23136 3.28426 3.30413 3.30740 3.31058 3.31972 3.32377 3.33101 3.35494 3.39910 3.66901 3.67097 3.68436 3.69523 3.70374 3.74833 3.75086 3.75680 3.76662 3.88668 3.90479 3.90488 3.91667 3.91837 3.92007 3.93917 3.94678 3.95254 4.96755 4.99801 5.00210 5.00287 5.00977 5.01108 5.03316 5.03401 5.07385 5.36965 5.39253 5.39599 5.41145 5.42170 5.42954 5.43220 5.50000 5.55251 5.64469 5.64789 5.65364 5.66655 5.67198 5.67281 5.68319 5.75057 5.76028 49.86968 49.90187 49.91607 49.91940 49.92436 49.92825 49.93224 49.95574 49.96443 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 -0.771119 0.408353 0.312770 0.424204 0.418804 0.353752 -0.626968 0.339029 -0.671723 0.352612 0.336860 0.359666 -0.749631 0.300053 -0.706298 0.275535 -0.643353 0.337020 -0.773350 0.303057 0.421603 -0.642673 0.357686 0.337033 -0.769557 0.302266 0.414369 -0.00000 0.5159 1.3750 0.7135 1.6328 -52.6035 -59.0070 -55.9134 0.8220 4.2677 -0.4782 3.2378 -3.1657 -0.0721 0.8220 4.2677 -0.4782 20.9919 32.5927 9.3813 4.6387 43.2608 15.2415 -4.1567 -44.6734 -10.7666 -2.8379 -983.4406 -789.9061 -563.7987 -94.0985 87.9341 63.4645 -1.2346 -0.5804 4.3317 -295.3917 -313.3939 -231.4622 -12.2500 -3.2922 17.8861 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 29-Sep-2022 0 Electronic spectrum 9Agua-solo CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.2928373 RMSD=1.518e-09 PG=C01 [X(H18O9)] 0 2.5320523393 -1.2663182492 -0.0534528331 0 2.6076318943 -0.2738880052 0.0082030359 0 3.4239455233 -1.6244504523 -0.0782150246 0 -2.6716310418 0.7675329019 -0.01982216 0 -2.3037651412 -1.3784076222 -0.0863003464 0 -0.3357016414 -1.5328802499 -1.3982566967 0 2.3538645857 1.3772124646 0.1100466724 0 1.8010382287 1.6171461444 -0.6565082975 0 -1.503101328 1.9515837412 0.1058755583 0 -0.9134048495 1.9301247653 -0.670870905 0 1.7732876155 1.5060512093 0.8826172195 0 -0.9170322033 1.7945870172 0.8694932326 0 -1.5936797307 -2.0735604873 -0.1205513402 0 -2.0344574182 -2.9188167333 -0.2481871777 0 -3.2712857664 -0.0227426286 -0.0981955024 0 -4.0272037536 0.1434905912 0.470915524 0 0.4065616755 -1.1622011128 -1.9113462537 0 1.204388408 -1.3756647634 -1.3940705308 0 0.3994901028 1.49681027 -1.9258035705 0 0.4038192109 1.8661153938 -2.8137300538 0 0.3542851958 0.5055856572 -2.0197305137 0 0.3948824762 -1.4415352006 1.7830100444 0 -0.3403155253 -1.7539980069 1.2231475443 0 1.1981952563 -1.5753852027 1.2473802975 0 0.3510396178 1.1965215072 2.0968858462 0 0.3526911143 1.4600026871 3.021720551 0 0.321201688 0.200046868 2.0741157394 Gaussian 16 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5321,-1.2663,-.0535;2.6076,-.2739,.0082;3.4239,-1.6244,-.0782;-2.6716,.7675,-.0198;-2.3038,-1.3784,-.0863;-.3357,-1.5329,-1.3983;2.3539,1.3772,.11;1.801,1.6171,-.6565;-1.5031,1.9516,.1059;-.9134,1.9301,-.6709;1.7733,1.5061,.8826;-.917,1.7946,.8695;-1.5937,-2.0736,-.1206;-2.0345,-2.9188,-.2482;-3.2713,-.0227,-.0982;-4.0272,.1435,.4709;.4066,-1.1622,-1.9113;1.2044,-1.3757,-1.3941;.3995,1.4968,-1.9258;.4038,1.8661,-2.8137;.3543,.5056,-2.0197;.3949,-1.4415,1.783;-.3403,-1.754,1.2231;1.1982,-1.5754,1.2474;.351,1.1965,2.0969;.3527,1.46,3.0217;.3212,.2,2.0741; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-solo CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 513 A 513 720 567 45 45 613.1517456779 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) -0.0257809485 0.000000 0.997212 0.000000 0.961429 1.580460 0.000000 5.587128 5.381074 6.548362 0.000000 4.837228 5.034949 5.732999 2.178257 0.000000 3.178611 3.496627 3.985705 3.556480 2.370309 0.000000 2.654569 1.673590 3.192256 5.064008 5.415303 4.239975 0.000000 3.035198 2.160658 3.670994 4.596954 5.113501 3.877952 0.975085 0.000000 5.163598 4.675510 6.090788 1.668304 3.430282 3.970734 3.899501 3.407406 0.000000 4.740214 4.209099 5.639047 2.206092 3.636098 3.585420 3.404496 2.732465 0.975468 0.000000 3.022910 2.151491 3.667139 4.595335 5.087363 4.345725 0.974953 1.543379 3.396550 3.132328 0.000000 4.702888 4.176562 5.606430 2.219085 3.592278 4.068498 3.383744 3.122190 0.975314 1.546320 2.705780 0.000000 4.204498 4.572354 5.037862 3.040384 0.994300 1.872799 5.248249 5.043082 4.032525 4.098185 5.015619 4.049766 0.000000 4.860214 5.348867 5.612347 3.747975 1.572130 2.475732 6.151550 5.954218 4.912077 4.994763 5.946183 4.971320 0.961787 0.000000 5.935252 5.885241 6.884184 0.995120 1.665553 3.548004 5.800479 5.359983 2.658211 3.114683 5.361616 3.127558 2.649663 3.152695 0.000000 6.729514 6.664034 7.677681 1.570933 2.365778 4.464439 6.509250 6.116465 3.126267 3.767158 5.972585 3.543748 3.344725 3.723691 0.960694 0.000000 2.824946 3.052619 3.560709 4.095975 3.274662 0.975509 3.785055 3.353201 4.172727 3.583793 4.098017 4.269375 2.835223 3.436622 4.255872 5.199834 0.000000 1.889948 2.269224 2.592258 4.637390 3.743983 1.548099 3.340958 3.139571 4.544329 3.992031 3.716348 4.435611 3.152474 3.766230 4.851943 5.758087 0.974509 0.000000 3.960858 3.428067 4.722625 3.687329 4.354106 3.161936 2.824636 1.894711 2.820353 1.867166 3.126441 3.104124 4.469811 5.313780 4.373075 5.212615 2.659060 3.030134 0.000000 4.686219 4.171296 5.365469 4.297813 5.029594 3.755480 3.548263 2.582211 3.488230 2.516152 3.958292 3.913553 5.173419 5.951704 4.944523 5.778434 3.159906 3.628427 0.961675 0.000000 3.427617 3.130122 4.210624 3.636539 3.788511 2.240012 3.048607 2.277507 3.171592 2.335759 3.382029 3.409602 3.748792 4.535525 4.137172 5.052908 1.672122 2.157134 0.996691 1.576049 0.000000 2.823259 3.067507 3.559893 4.187325 3.283444 3.265357 3.818607 4.157410 4.234192 4.370496 3.376237 3.609449 2.824426 3.494255 4.358061 4.877371 3.704920 3.279250 4.731722 5.663096 4.272442 0.000000 3.180886 3.515282 3.984970 3.652140 2.389740 2.630717 4.278093 4.413968 4.041250 4.181925 3.900154 3.612496 1.865092 2.528190 3.651545 4.214198 3.276141 3.062528 4.585952 5.473147 4.013035 0.975497 0.000000 1.888614 2.283849 2.591057 4.697938 3.752497 3.058438 3.368521 3.765696 4.586889 4.519640 3.155794 3.996711 3.148648 3.806780 4.919099 5.555378 3.282523 2.648998 4.488364 5.382154 3.964421 0.974744 1.549034 0.000000 3.930185 3.408359 4.704434 3.714973 4.294712 4.487457 2.826922 3.140159 2.823487 3.130091 1.895533 1.863379 4.403680 5.303393 4.407520 4.787658 4.651084 4.419403 4.034173 4.956338 4.174199 2.657025 3.153880 3.020397 0.000000 4.651788 4.143962 5.343787 4.344769 4.977261 5.382140 3.534034 3.956232 3.491099 3.931825 2.568264 2.521156 5.113541 5.963626 5.006558 5.236725 5.586949 5.316541 4.947882 5.849788 5.130998 3.155171 3.747656 3.616178 0.961636 0.000000 3.400682 3.117751 4.193845 3.696439 3.748249 3.935979 3.061863 3.413853 3.204674 3.471653 2.287765 2.350935 3.694946 4.546376 4.204110 4.634876 4.212709 3.910397 4.205601 5.164654 4.105365 1.668821 2.231601 2.145872 0.997181 1.576843 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4559,1.3948,-.0995;-2.5845,.4084,-.029;-3.3273,1.7992,-.1385;2.6324,-.9098,.0164;2.3791,1.2517,-.0757;.4371,1.4958,-1.4126;-2.4194,-1.2526,.0923;-1.8713,-1.5293,-.6652;1.4016,-2.0293,.1399;.8228,-1.985,-.644;-1.8553,-1.4037,.873;.816,-1.8336,.8949;1.7072,1.9829,-.1253;2.1934,2.8023,-.2561;3.2738,-.1531,-.0626;4.0134,-.3529,.5171;-.3178,1.1593,-1.9308;-1.1091,1.42,-1.4252;-.451,-1.4964,-1.9188;-.4647,-1.8743,-2.803;-.3524,-.51,-2.022;-.3336,1.4766,1.7605;.4234,1.7439,1.2064;-1.1225,1.6469,1.214;-.4326,-1.1567,2.101;-.4588,-1.41,3.0283;-.35,-.1635,2.0687; 0.8211641 0.6414987 0.5923114 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= 1.93D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.300205323016 -688.319357373500 -0.019152050484 -688.319472195106 -0.000114821606 -688.319538351295 -0.000066156189 -688.319550242400 -0.000011891105 -688.319550738228 -0.000000495827 -688.319550796096 -0.000000057868 -688.319550803107 -0.000000007011 -688.319550803138 -0.000000000031 -688.319550803 9 6.859984653822e+02 -2.854693481915e+03 8.672495010001e+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. PT1203.500S Thu Sep 29 19:24:05 2022 -19.13995 -19.13618 -19.13541 -19.13418 -19.12384 -19.11707 -19.11694 -19.11616 -19.11013 -1.03428 -1.02876 -1.02413 -1.02223 -1.01219 -1.00426 -1.00095 -0.99587 -0.99199 -0.55758 -0.55342 -0.55085 -0.54817 -0.53507 -0.52788 -0.52696 -0.52485 -0.52154 -0.45652 -0.44121 -0.41967 -0.41587 -0.40532 -0.38558 -0.38531 -0.38048 -0.35674 -0.33920 -0.33531 -0.33467 -0.33223 -0.32349 -0.32031 -0.31565 -0.31497 -0.30912 -0.00582 0.02210 0.02962 0.03135 0.04873 0.08358 0.08973 0.09293 0.09750 0.10688 0.10882 0.12794 0.13521 0.13715 0.14485 0.14795 0.15616 0.16238 0.17137 0.17316 0.18636 0.19308 0.19939 0.20276 0.21045 0.21499 0.21718 0.22996 0.23360 0.23605 0.24284 0.24723 0.25222 0.25795 0.26158 0.26665 0.27221 0.27341 0.28522 0.28889 0.29158 0.29196 0.29507 0.30110 0.30816 0.30958 0.32949 0.38828 0.39931 0.40621 0.42748 0.43880 0.45222 0.46012 0.47307 0.49220 0.49865 0.50565 0.51019 0.51554 0.51894 0.52890 0.53224 0.54120 0.55013 0.55126 0.55970 0.57403 0.57833 0.58219 0.59389 0.60960 0.61800 0.63627 0.65751 0.66745 0.67257 0.67970 0.68499 0.70082 0.70845 0.71034 0.71737 0.72839 0.76263 0.76742 0.78470 0.80101 0.81282 0.82208 0.83099 0.83316 0.84211 0.84936 0.85402 0.86721 0.87064 0.87759 0.89065 0.90107 0.90284 0.90922 0.91288 0.92125 0.93142 0.93617 0.94156 0.94814 0.95656 0.96756 0.97619 0.98022 0.99067 0.99404 1.00656 1.01837 1.02136 1.02606 1.03419 1.04361 1.04719 1.05209 1.06325 1.06639 1.07511 1.08440 1.08939 1.09873 1.10216 1.10722 1.12583 1.13315 1.14899 1.15775 1.16774 1.17551 1.18412 1.19042 1.19825 1.20573 1.20844 1.22133 1.22769 1.23948 1.24622 1.26416 1.27524 1.27791 1.28485 1.32172 1.33000 1.34865 1.36355 1.37222 1.38054 1.39556 1.40732 1.41135 1.41690 1.41990 1.42769 1.43316 1.45788 1.47077 1.47959 1.49725 1.50001 1.52092 1.52422 1.53611 1.55075 1.55424 1.56264 1.57002 1.59529 1.60159 1.64619 1.67384 1.68435 1.69603 1.71704 1.72716 1.74839 1.75386 1.77332 1.82386 1.82949 1.87102 1.89895 1.90346 1.99804 2.03402 2.03610 2.03974 2.07388 2.08329 2.11466 2.12516 2.16725 2.17495 2.18985 2.21618 2.22839 2.25724 2.28070 2.29165 2.31091 2.67890 2.69108 2.70427 2.72185 2.72531 2.75104 2.76278 2.78353 2.81438 2.83369 2.83772 2.87038 2.88117 2.90427 2.93096 2.98616 3.02285 3.04736 3.05977 3.13660 3.15187 3.16154 3.16927 3.19362 3.21171 3.22539 3.22805 3.25206 3.25955 3.27228 3.28040 3.31402 3.31737 3.33265 3.34784 3.36878 3.37525 3.38870 3.39967 3.40529 3.40578 3.41469 3.42390 3.42868 3.43879 3.44199 3.44707 3.46251 3.47522 3.48620 3.48931 3.49720 3.50414 3.50564 3.52025 3.52143 3.52641 3.53977 3.55230 3.57562 3.57992 3.59811 3.60776 3.80161 3.81200 3.81379 3.81809 3.82522 3.83284 3.85707 3.98709 4.00166 4.01862 4.02684 4.03306 4.04161 4.05622 4.11936 4.12575 4.14991 4.15398 4.15727 4.18017 4.18756 4.20072 4.21061 4.26138 4.26962 4.30560 4.31675 4.32670 4.33088 4.34149 4.34835 4.35345 4.36252 4.37831 4.38170 4.41511 4.63080 4.63435 4.64442 4.64705 4.65257 4.67367 4.67544 4.77693 4.78612 4.82147 4.83717 4.84790 4.86032 4.86344 4.87861 4.88494 4.88579 4.90586 5.07561 5.09492 5.10593 5.11009 5.11779 5.13193 5.13517 5.15206 5.15362 5.17034 5.17634 5.18839 5.20168 5.21973 5.23493 5.24720 5.24879 5.26180 5.27403 5.28109 5.29406 5.31041 5.31459 5.32571 5.33940 5.34297 5.35141 5.37806 5.38216 5.38692 5.39597 5.40338 5.40776 5.41144 5.43703 5.43987 5.46498 5.47249 5.48696 5.48942 5.50601 5.50785 5.52477 5.52826 5.53422 5.55148 5.56378 5.56858 5.58372 5.58752 5.59330 5.60702 5.60833 5.61833 5.62919 5.64611 5.65524 5.66817 5.69340 5.73139 5.74047 5.75351 5.76766 5.77431 5.78719 5.80560 5.82768 5.83770 5.85831 5.88832 5.89234 5.90270 6.91468 6.93192 6.93548 6.93995 6.96777 6.99864 7.00672 7.01310 7.02118 7.02630 7.03475 7.05734 7.06435 7.07133 7.10528 7.11407 7.13408 7.18738 14.34715 14.35795 14.36187 14.36513 14.37344 14.39583 14.39735 14.40866 14.41282 14.41539 14.41935 14.42132 14.42652 14.43352 14.43564 14.43984 14.44953 14.45224 14.45800 14.46471 14.47104 14.47860 14.47979 14.48688 14.49956 14.50483 14.50618 14.65941 14.66109 14.66995 14.67172 14.67828 14.68688 14.69311 14.70041 14.71083 15.03679 15.03781 15.04157 15.04651 15.05565 15.07960 15.08688 15.08864 15.09153 50.00153 50.01888 50.02853 50.03045 50.03453 50.06555 50.07389 50.08732 50.10509 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 -0.726492 0.458871 0.269527 0.491005 0.465817 0.363386 -0.655707 0.327705 -0.725629 0.356658 0.328652 0.367661 -0.711805 0.248454 -0.729489 0.229856 -0.691062 0.329262 -0.746805 0.264368 0.485863 -0.687832 0.362014 0.326816 -0.748986 0.264024 0.483866 -0.00000 0.4916 1.3021 0.6587 1.5398 -52.2355 -58.4431 -55.4309 0.8190 4.0001 -0.4640 3.1343 -3.0733 -0.0610 0.8190 4.0001 -0.4640 20.0108 31.2835 9.1042 4.5073 41.5890 14.4089 -4.0366 -43.1453 -10.3882 -2.8226 -978.2800 -786.7089 -559.5665 -89.9591 84.0718 60.6024 -0.8090 -0.7605 4.2707 -293.3146 -312.6498 -229.1899 -12.3640 -3.0977 17.5734 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 29-Sep-2022 0 Single Point 9Agua-solo CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3195508 RMSD=5.634e-09 Dipole=-0.169239,-0.5191981,0.2622933 Quadrupole=2.3244819,-2.2039044,-0.1205775,0.8165951,-2.9679622,0.2186337 PG=C01 [X(H18O9)] 0 2.5320523393 -1.2663182492 -0.0534528331 0 2.6076318943 -0.2738880052 0.0082030359 0 3.4239455233 -1.6244504523 -0.0782150246 0 -2.6716310418 0.7675329019 -0.01982216 0 -2.3037651412 -1.3784076222 -0.0863003464 0 -0.3357016414 -1.5328802499 -1.3982566967 0 2.3538645857 1.3772124646 0.1100466724 0 1.8010382287 1.6171461444 -0.6565082975 0 -1.503101328 1.9515837412 0.1058755583 0 -0.9134048495 1.9301247653 -0.670870905 0 1.7732876155 1.5060512093 0.8826172195 0 -0.9170322033 1.7945870172 0.8694932326 0 -1.5936797307 -2.0735604873 -0.1205513402 0 -2.0344574182 -2.9188167333 -0.2481871777 0 -3.2712857664 -0.0227426286 -0.0981955024 0 -4.0272037536 0.1434905912 0.470915524 0 0.4065616755 -1.1622011128 -1.9113462537 0 1.204388408 -1.3756647634 -1.3940705308 0 0.3994901028 1.49681027 -1.9258035705 0 0.4038192109 1.8661153938 -2.8137300538 0 0.3542851958 0.5055856572 -2.0197305137 0 0.3948824762 -1.4415352006 1.7830100444 0 -0.3403155253 -1.7539980069 1.2231475443 0 1.1981952563 -1.5753852027 1.2473802975 0 0.3510396178 1.1965215072 2.0968858462 0 0.3526911143 1.4600026871 3.021720551 0 0.321201688 0.200046868 2.0741157394