Gaussian 16 GINC-CIBELES02 LAMSABHI Optimization 9-agua-BF3/ CONF36 gas EM64L-G16RevC.01 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1487,-1.088,.1929;.9916,-2.4529,-.1872;-.0404,-.401,-.1289;1.3633,-1.0272,1.5946;3.0772,-.866,-.361;2.0271,1.3814,-.289;.0232,-.1079,2.5169;.6568,2.1109,-1.496;-3.6545,-.5893,1.1904;1.1126,2.4608,.3966;-2.3751,-1.3419,.7055;-1.4817,.0926,2.266;.5103,-1.135,-3.0991;1.6001,-.4538,-2.2292;-.7817,-2.7825,.0138;-1.6087,-3.5272,1.0786;-1.5915,2.2867,.2223;-2.2794,.9551,-.1552;.1866,.9923,-2.5671;-.9394,1.7699,-1.5898;-.3361,3.4976,2.0859;-.4328,1.9172,2.1038;2.2299,-.4504,-.5521;1.6482,2.2769,-.4038;-2.7247,-.4595,.9777;-.7291,.4527,2.7733;1.0194,-.3221,-3.0135;-1.69,-2.9119,.3431;-2.0251,1.8252,-.5223;-.0993,1.8785,-2.1795;-.3001,2.7203,1.5195; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6124597/Gau-235051.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6124597/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF36 #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 9-agua-BF3/ CONF36 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 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -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 -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 R32 R33 R34 R35 1 1 1 1 2 4 5 6 6 7 8 8 9 10 10 11 11 12 12 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 23 15 7 23 23 24 26 24 30 25 24 31 25 28 25 26 27 23 27 28 28 29 31 25 29 27 30 29 30 31 26 31 1.4256 1.4105 1.4193 1.4596 1.8149 1.8685 0.9628 1.8617 0.9791 0.9726 1.4844 1.0453 0.9627 0.9805 1.8231 0.9874 1.7508 1.8734 0.9765 0.963 1.7915 0.9847 0.9748 0.9624 0.9774 1.8811 1.8662 0.978 1.6188 1.0086 1.5237 1.0321 0.9624 1.6373 1.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 A47 A48 A49 A50 2 2 2 3 3 4 1 1 23 24 23 29 25 27 1 1 1 5 5 6 6 6 8 9 9 9 11 11 12 7 7 12 13 13 14 11 11 15 17 17 18 8 8 19 10 10 10 17 17 21 1 1 1 1 1 1 2 4 6 10 14 17 18 19 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 15 7 24 31 27 31 29 30 5 6 14 6 14 14 8 10 10 11 12 18 12 18 18 12 22 22 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 108.2143 108.7269 111.3292 109.3838 107.1715 111.9275 104.597 113.5863 157.7501 162.3212 162.3059 159.8341 164.6377 164.8401 111.2209 106.0764 102.5104 119.5036 119.6317 95.4987 104.0272 106.6888 104.8791 106.4055 121.9135 117.8313 102.5894 115.1871 92.0483 104.276 105.5311 104.8887 105.6492 115.972 101.0872 108.3911 116.6302 105.3277 104.445 103.5758 114.5797 103.9817 103.8015 110.969 94.267 120.4263 110.3486 124.4884 97.2683 107.4083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 4 24 25 25 2 29 26 4 24 25 25 2 29 26 7 8 11 12 15 20 22 7 8 11 12 15 20 22 26 30 28 26 28 30 31 26 30 28 26 28 30 31 8 1 1 1 7 1 3 8 1 1 1 7 1 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 166.4614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.4238 178.3789 171.2072 168.5837 179.4464 169.3053 174.8926 175.9878 175.5601 171.4955 187.4908 192.4869 175.1569 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 1 24 24 24 23 23 6 6 10 10 31 31 24 24 24 9 9 11 11 18 18 9 9 12 12 18 18 27 27 27 23 23 31 31 29 29 29 29 29 29 25 25 30 30 27 27 7 7 7 12 12 12 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 6 6 6 6 6 24 24 24 24 10 10 10 10 10 25 25 25 25 25 25 25 25 25 25 25 25 14 14 14 14 14 17 17 17 17 17 18 18 18 18 18 19 19 19 19 26 26 26 26 26 26 29 29 29 29 2 2 2 4 4 4 23 23 23 23 23 23 23 23 23 28 28 26 26 23 23 23 24 24 30 30 30 30 24 24 31 31 31 26 26 26 26 26 26 28 28 28 28 28 28 23 23 23 27 27 29 29 31 31 31 25 25 25 29 29 27 27 30 30 31 31 31 31 31 31 30 30 30 30 15 15 15 7 7 7 5 6 14 5 6 14 5 6 14 11 16 12 22 1 5 14 8 10 19 20 19 20 6 8 17 21 22 7 22 7 22 7 22 15 16 15 16 15 16 1 5 6 13 19 18 20 10 21 22 9 11 12 17 20 13 14 8 20 10 17 21 10 17 21 8 19 8 19 -30.8975 87.8197 -148.4232 -117.082 0.8972 119.5183 -62.9473 165.6227 66.0618 178.8971 47.467 -52.0938 58.9724 -72.4577 -172.0185 9.2564 -112.1301 41.6933 -65.2299 -76.7256 156.6978 28.0017 -5.5991 104.9623 -17.4502 96.8624 -127.9412 -13.6286 -106.8124 3.1542 4.1856 -130.4279 103.5656 140.5605 -111.551 19.7443 127.6328 -95.7075 12.1811 172.746 -69.6697 -59.2247 58.3596 38.16 155.7443 53.071 176.6278 -54.7669 -92.6783 28.5423 70.8591 -49.4115 40.2238 172.0891 -70.9402 90.9436 -142.0993 -37.1576 21.194 133.7987 149.8572 36.2032 -15.5578 -126.5783 7.8348 102.6293 -128.385 -100.2306 -5.4361 123.5496 15.9462 125.5764 -95.3568 14.2734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1130.2199181506 31 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= 394 RedAO= T EigKep= 1.22D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 19 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00093 0.00299 0.00494 0.00540 0.00633 0.00670 0.00699 0.00873 0.00928 0.01334 0.01422 0.01465 0.01769 0.01991 0.02444 0.02637 0.02982 0.03284 0.03479 0.03812 0.03933 0.04251 0.04593 0.04614 0.04944 0.05083 0.05187 0.05422 0.05468 0.05541 0.05779 0.05862 0.05934 0.06315 0.06420 0.06602 0.06821 0.06871 0.07127 0.07341 0.07488 0.07731 0.08019 0.08269 0.08359 0.08612 0.08962 0.09093 0.09473 0.10016 0.10302 0.10649 0.11037 0.11646 0.11870 0.13193 0.13555 0.14536 0.16178 0.16525 0.18010 0.18184 0.18923 0.19767 0.35621 0.36229 0.39672 0.40693 0.40979 0.42524 0.44953 0.45395 0.46068 0.46801 0.48713 0.49162 0.49708 0.50320 0.50727 0.51423 0.51974 0.54864 0.54872 0.54908 0.54983 0.55255 -1.08044052e-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 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.70191 2.65917 2.66952 2.75889 3.38481 3.59229 1.81830 3.53894 1.84896 1.83506 2.79928 1.97563 1.81851 1.85211 3.46398 1.86608 3.29238 3.59816 1.84288 1.81958 3.43325 1.85611 1.84299 1.81742 1.84705 3.55776 3.48857 1.85077 3.06205 1.90524 2.84188 1.96199 1.81822 3.10232 1.89322 1.88369 1.89730 1.93882 1.91620 1.86988 1.95653 1.87120 1.95113 2.77101 2.83663 2.81297 2.78707 2.93275 2.88275 1.95086 1.85689 1.75998 2.07807 2.09853 1.67405 1.80409 1.85712 1.82910 1.85688 2.13534 2.05691 1.83322 1.97376 1.59370 1.82360 1.84977 1.83070 1.84071 2.05202 1.78464 1.90008 2.14524 1.84629 1.81906 1.80371 1.99832 1.83089 1.81702 1.93999 1.63317 2.11260 1.93574 2.17604 1.69136 1.86764 2.84651 2.99992 3.11608 3.01486 3.03150 3.14053 3.00222 3.05733 3.07230 3.11681 2.97309 3.11153 3.36006 3.05130 -0.45927 1.61817 -2.50429 -2.00096 0.05598 2.13209 -1.15612 2.83172 1.09444 3.07363 0.77828 -0.95899 0.97043 -1.32491 -3.06219 -0.02471 -2.33671 0.72190 -1.13779 -1.27038 2.79112 0.52999 -0.15432 1.76728 -0.29636 1.70736 -2.21400 -0.21027 -1.81098 0.09300 -0.00433 -2.35468 1.71993 2.40692 -1.98214 0.24780 2.14192 -1.72905 0.16507 -3.01033 -0.85165 -0.72868 1.43000 0.97366 3.13233 1.07565 -3.05581 -0.80899 -1.79550 0.35949 1.17355 -0.92054 0.80520 3.11223 -1.14221 1.63459 -2.46859 -0.60163 0.32867 2.28620 2.60510 0.59951 -0.21919 -2.17267 0.19215 1.83828 -2.19817 -1.70721 -0.06108 2.18565 0.24637 2.18526 -1.69034 0.24855 -0.00001 0.00004 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -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 0.00001 -0.00001 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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00006 -0.00008 0.00001 0.00000 -0.00032 -0.00070 -0.00000 0.00019 0.00000 0.00002 -0.00008 0.00003 0.00000 0.00001 -0.00012 0.00004 -0.00025 -0.00033 0.00001 0.00001 0.00009 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00015 -0.00001 -0.00021 0.00004 0.00021 -0.00007 -0.00000 -0.00017 0.00003 -0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00001 0.00006 0.00006 -0.00017 -0.00002 0.00003 0.00004 0.00010 0.00010 0.00003 -0.00033 0.00008 0.00003 0.00013 0.00002 0.00014 -0.00003 0.00006 -0.00003 -0.00030 0.00023 0.00012 -0.00006 0.00004 0.00001 -0.00023 0.00020 -0.00002 -0.00020 -0.00001 -0.00012 0.00003 0.00006 -0.00002 -0.00000 0.00021 0.00002 -0.00000 0.00000 0.00006 -0.00007 0.00006 0.00003 -0.00011 0.00004 0.00021 -0.00002 0.00014 -0.00002 0.00031 -0.00002 -0.00018 0.00012 -0.00004 -0.00006 -0.00007 -0.00039 -0.00002 0.00010 0.00031 0.00030 0.00029 0.00043 0.00042 0.00046 0.00026 0.00046 0.00049 0.00026 0.00046 0.00048 0.00023 0.00043 0.00046 -0.00081 -0.00098 -0.00032 -0.00052 -0.00031 -0.00007 -0.00027 0.00010 0.00021 0.00006 0.00006 0.00004 0.00004 -0.00059 -0.00042 0.00051 0.00047 0.00042 -0.00017 -0.00037 -0.00002 -0.00023 0.00003 -0.00018 0.00120 0.00121 0.00087 0.00087 0.00100 0.00100 -0.00056 -0.00038 -0.00024 0.00071 0.00047 0.00060 0.00038 -0.00045 -0.00048 -0.00051 0.00216 0.00226 0.00240 -0.00236 -0.00228 -0.00071 -0.00058 0.00038 0.00037 0.00006 0.00008 0.00010 0.00009 0.00010 0.00012 -0.00004 -0.00001 -0.00009 -0.00007 -0.00001 0.00006 0.00003 -0.00004 0.00018 0.00012 -0.00000 0.00035 -0.00003 0.00000 -0.00011 0.00004 0.00000 -0.00001 -0.00009 0.00003 -0.00017 0.00012 -0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00005 0.00001 -0.00000 -0.00017 0.00002 -0.00026 0.00007 0.00001 0.00002 0.00001 -0.00002 -0.00000 0.00000 -0.00003 0.00003 0.00001 0.00009 -0.00026 -0.00011 -0.00002 0.00005 0.00001 -0.00010 -0.00014 0.00001 0.00004 -0.00008 0.00005 -0.00005 0.00001 -0.00011 0.00003 -0.00012 -0.00004 0.00012 -0.00003 -0.00025 0.00021 0.00001 -0.00002 -0.00010 -0.00005 0.00000 -0.00001 0.00001 -0.00004 0.00008 0.00004 0.00004 -0.00004 -0.00013 0.00011 0.00006 -0.00002 0.00012 0.00008 -0.00014 0.00005 -0.00006 -0.00008 0.00023 0.00025 -0.00000 0.00018 0.00001 0.00008 0.00023 -0.00006 0.00002 0.00029 -0.00003 0.00005 0.00002 -0.00006 -0.00004 -0.00008 -0.00007 -0.00007 -0.00011 -0.00008 -0.00005 -0.00016 -0.00016 -0.00005 -0.00016 -0.00016 -0.00005 -0.00015 -0.00015 0.00018 0.00009 0.00011 0.00016 0.00010 0.00001 0.00003 0.00001 -0.00015 -0.00003 0.00006 -0.00003 0.00006 0.00013 -0.00003 -0.00017 -0.00040 -0.00020 0.00010 -0.00001 0.00030 0.00020 0.00009 -0.00001 -0.00017 -0.00002 -0.00012 0.00002 -0.00015 -0.00001 -0.00001 -0.00009 -0.00004 0.00001 0.00001 0.00019 0.00034 -0.00015 0.00011 -0.00002 0.00011 0.00022 -0.00002 -0.00009 -0.00018 -0.00036 -0.00038 0.00031 0.00018 -0.00009 0.00003 0.00001 -0.00005 0.00007 0.00005 -0.00002 0.00017 -0.00001 0.00018 0.00005 -0.00002 0.00004 -0.00004 -0.00014 -0.00058 -0.00001 0.00054 -0.00003 0.00002 -0.00019 0.00007 0.00001 0.00001 -0.00021 0.00006 -0.00041 -0.00020 0.00001 0.00001 0.00007 -0.00001 -0.00000 -0.00001 0.00001 -0.00006 0.00015 -0.00001 -0.00038 0.00006 -0.00005 0.00000 0.00001 -0.00015 0.00004 -0.00002 -0.00001 -0.00002 -0.00003 0.00006 0.00002 0.00016 -0.00020 -0.00028 -0.00004 0.00008 0.00005 -0.00001 -0.00004 0.00004 -0.00029 0.00001 0.00008 0.00008 0.00004 0.00003 -0.00000 -0.00006 -0.00008 -0.00018 0.00019 -0.00013 0.00015 0.00005 -0.00001 -0.00034 0.00014 -0.00001 -0.00021 0.00001 -0.00016 0.00012 0.00009 0.00002 -0.00004 0.00008 0.00012 0.00006 -0.00001 0.00017 0.00001 -0.00008 0.00008 -0.00017 -0.00004 0.00044 0.00023 0.00013 0.00016 0.00032 0.00006 0.00005 0.00006 -0.00002 0.00023 -0.00010 -0.00034 -0.00000 0.00004 0.00027 0.00022 0.00022 0.00036 0.00031 0.00038 0.00020 0.00030 0.00033 0.00020 0.00030 0.00033 0.00019 0.00028 0.00031 -0.00063 -0.00090 -0.00021 -0.00036 -0.00021 -0.00006 -0.00024 0.00011 0.00006 0.00003 0.00012 0.00001 0.00010 -0.00045 -0.00045 0.00034 0.00007 0.00021 -0.00007 -0.00038 0.00028 -0.00003 0.00012 -0.00019 0.00104 0.00119 0.00075 0.00090 0.00084 0.00099 -0.00057 -0.00047 -0.00028 0.00072 0.00048 0.00079 0.00071 -0.00061 -0.00036 -0.00053 0.00228 0.00248 0.00238 -0.00245 -0.00246 -0.00107 -0.00096 0.00068 0.00055 -0.00002 0.00011 0.00011 0.00004 0.00017 0.00017 -0.00006 0.00016 -0.00010 0.00011 2.70196 2.65915 2.66956 2.75886 3.38467 3.59171 1.81830 3.53948 1.84893 1.83508 2.79909 1.97570 1.81851 1.85211 3.46378 1.86614 3.29196 3.59796 1.84289 1.81958 3.43331 1.85610 1.84299 1.81741 1.84706 3.55770 3.48873 1.85075 3.06168 1.90531 2.84183 1.96199 1.81823 3.10216 1.89325 1.88367 1.89728 1.93881 1.91617 1.86993 1.95654 1.87136 1.95093 2.77072 2.83659 2.81305 2.78712 2.93275 2.88271 1.95089 1.85660 1.75999 2.07815 2.09861 1.67408 1.80412 1.85712 1.82904 1.85680 2.13516 2.05711 1.83309 1.97391 1.59375 1.82359 1.84943 1.83084 1.84069 2.05181 1.78465 1.89992 2.14536 1.84638 1.81908 1.80367 1.99840 1.83102 1.81708 1.93997 1.63335 2.11260 1.93565 2.17612 1.69119 1.86760 2.84695 3.00015 3.11621 3.01502 3.03182 3.14059 3.00227 3.05739 3.07228 3.11705 2.97299 3.11119 3.36006 3.05134 -0.45900 1.61839 -2.50407 -2.00060 0.05629 2.13247 -1.15592 2.83202 1.09477 3.07383 0.77858 -0.95866 0.97062 -1.32463 -3.06188 -0.02534 -2.33761 0.72169 -1.13815 -1.27059 2.79106 0.52974 -0.15421 1.76734 -0.29634 1.70748 -2.21399 -0.21017 -1.81144 0.09255 -0.00399 -2.35461 1.72014 2.40685 -1.98253 0.24808 2.14189 -1.72893 0.16488 -3.00929 -0.85047 -0.72792 1.43090 0.97450 3.13332 1.07508 -3.05628 -0.80927 -1.79479 0.35997 1.17434 -0.91982 0.80459 3.11187 -1.14274 1.63687 -2.46611 -0.59926 0.32622 2.28375 2.60403 0.59855 -0.21850 -2.17212 0.19213 1.83839 -2.19806 -1.70717 -0.06091 2.18582 0.24631 2.18541 -1.69044 0.24866 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.001602 0.000297 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.402097e-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 R32 R33 R34 R35 1 1 1 1 2 4 5 6 6 7 8 8 9 10 10 11 11 12 12 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 23 15 7 23 23 24 26 24 30 25 24 31 25 28 25 26 27 23 27 28 28 29 31 25 29 27 30 29 30 31 26 31 1.4298 1.4072 1.4126 1.4599 1.7912 1.901 0.9622 1.8727 0.9784 0.9711 1.4813 1.0455 0.9623 0.9801 1.8331 0.9875 1.7423 1.9041 0.9752 0.9629 1.8168 0.9822 0.9753 0.9617 0.9774 1.8827 1.8461 0.9794 1.6204 1.0082 1.5039 1.0382 0.9622 1.6417 1.0018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A45 A46 A47 A48 A49 A50 2 2 2 3 3 4 1 1 23 24 23 29 25 27 1 1 1 5 5 6 6 6 8 9 9 9 11 11 12 7 7 12 13 13 14 11 11 15 17 17 18 8 8 19 10 10 10 17 17 21 1 1 1 1 1 1 2 4 6 10 14 17 18 19 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 15 7 24 31 27 31 29 30 5 6 14 6 14 14 8 10 10 11 12 18 12 18 18 12 22 22 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 107.9273 108.7071 111.0865 109.79 107.136 112.1007 107.2117 111.7915 158.7671 162.5269 161.1715 159.6875 168.0344 165.1694 111.7759 106.392 100.8397 119.0644 120.2367 95.9158 103.3669 106.405 104.8 106.3914 122.3461 117.8525 105.0356 113.0881 91.3121 104.4846 105.984 104.8912 105.4648 117.572 102.2525 108.8668 122.9134 105.7847 104.2244 103.3452 114.495 104.9025 104.1074 111.1531 93.574 121.0428 110.9096 124.678 96.9079 107.0079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 24 25 25 2 29 26 4 24 25 25 2 29 7 8 11 12 15 20 22 7 8 11 12 15 20 26 30 28 26 28 30 31 26 30 28 26 28 30 8 1 1 1 7 1 3 8 1 1 1 7 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 163.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.8828 178.5382 172.7387 173.6923 179.9389 172.0147 175.1721 176.0298 178.5803 170.3455 178.2774 192.5174 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 1 24 24 24 23 23 6 6 10 10 31 31 24 24 24 9 9 11 11 18 18 9 9 12 12 18 18 27 27 27 23 23 31 31 29 29 29 29 29 29 25 25 30 30 27 27 7 7 7 12 12 12 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 6 6 6 6 6 24 24 24 24 10 10 10 10 10 25 25 25 25 25 25 25 25 25 25 25 25 14 14 14 14 14 17 17 17 17 17 18 18 18 18 18 19 19 19 19 26 26 26 26 26 26 29 29 29 2 2 2 4 4 4 23 23 23 23 23 23 23 23 23 28 28 26 26 23 23 23 24 24 30 30 30 30 24 24 31 31 31 26 26 26 26 26 26 28 28 28 28 28 28 23 23 23 27 27 29 29 31 31 31 25 25 25 29 29 27 27 30 30 31 31 31 31 31 31 30 30 30 15 15 15 7 7 7 5 6 14 5 6 14 5 6 14 11 16 12 22 1 5 14 8 10 19 20 19 20 6 8 17 21 22 7 22 7 22 7 22 15 16 15 16 15 16 1 5 6 13 19 18 20 10 21 22 9 11 12 17 20 13 14 8 20 10 17 21 10 17 21 8 19 8 -26.3144 92.7144 -143.4854 -114.6466 3.2074 122.1598 -66.2409 162.2454 62.7069 176.1061 44.5924 -54.9461 55.6018 -75.9119 -175.4504 -1.4157 -133.8839 41.3616 -65.1906 -72.7874 159.9193 30.366 -8.8421 101.2579 -16.9804 97.8247 -126.8529 -12.0478 -103.7617 5.3283 -0.2484 -134.9131 98.5447 137.9066 -113.5685 14.1981 122.7231 -99.0674 9.4576 -172.4792 -48.796 -41.75 81.9332 55.7863 179.4695 61.6301 -175.085 -46.3516 -102.8747 20.5972 67.2393 -52.743 46.1345 178.3177 -65.4438 93.6552 -141.4396 -34.4711 18.8315 130.9897 149.2611 34.3495 -12.5584 -124.4851 11.0095 105.3255 -125.9461 -97.8159 -3.4998 125.2285 14.1159 125.2059 -96.8492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0361692747 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1487,-1.088,.1929;.9916,-2.4529,-.1873;-.0404,-.401,-.1289;1.3633,-1.0272,1.5946;3.0772,-.866,-.361;2.027,1.3813,-.289;.0232,-.1079,2.5169;.6568,2.1109,-1.496;-3.6546,-.5893,1.1904;1.1126,2.4608,.3966;-2.3751,-1.3419,.7055;-1.4817,.0926,2.266;.5103,-1.135,-3.0991;1.6001,-.4538,-2.2292;-.7817,-2.7825,.0138;-1.6087,-3.5272,1.0786;-1.5915,2.2867,.2223;-2.2794,.9551,-.1552;.1866,.9923,-2.5671;-.9394,1.7699,-1.5898;-.3361,3.4976,2.0859;-.4328,1.9172,2.1038;2.2299,-.4504,-.5521;1.6482,2.2769,-.4038;-2.7247,-.4595,.9776;-.7291,.4527,2.7733;1.0194,-.3221,-3.0135;-1.69,-2.9119,.3431;-2.0251,1.8252,-.5223;-.0993,1.8785,-2.1795;-.3001,2.7203,1.5195; 0.000000 1.425577 0.000000 1.410542 2.297598 0.000000 1.419343 2.312152 2.309351 0.000000 2.018647 2.626433 3.160578 2.605364 0.000000 2.664819 3.972911 2.734317 3.128855 2.481602 0.000000 2.761906 3.707976 2.662758 1.868494 4.264205 3.755866 0.000000 3.650637 4.759515 2.943494 4.460781 4.001019 1.966392 4.629039 0.000000 4.931052 5.192085 3.852058 5.053075 6.913714 6.192965 3.939177 5.752865 0.000000 3.554798 4.949751 3.129713 3.696485 3.937117 1.572115 3.504393 1.977947 5.714793 0.000000 3.569928 3.655919 2.651857 3.855488 5.575903 5.271026 3.248939 5.095118 1.561622 5.169102 0.000000 3.551133 4.314526 2.838422 3.130229 5.348187 4.527739 1.538794 4.774876 2.518551 3.979128 2.300230 0.000000 3.353675 3.232226 3.108653 4.771817 3.762803 4.065594 5.729839 3.623091 6.003576 5.050968 4.779359 5.853091 0.000000 2.544156 2.921718 2.665545 3.873866 2.417038 2.704504 5.013156 2.829261 6.270839 3.953141 5.020252 5.477486 1.551917 0.000000 2.574900 1.814875 2.498322 3.190785 4.324881 5.031731 3.750516 5.319173 3.800973 5.588092 2.256612 3.718611 3.751458 4.015855 0.000000 3.786534 3.085160 3.700176 3.917796 5.577826 6.259639 4.052545 6.599166 3.581779 6.612619 2.345645 3.811654 5.259820 5.539328 1.540236 0.000000 4.347232 5.413344 3.122963 4.647130 5.663591 3.764993 3.688740 2.835211 3.669449 2.715298 3.743563 3.000503 5.211238 4.868934 5.137685 5.876663 0.000000 4.005950 4.723912 2.617790 4.501151 5.661408 4.329539 3.684024 3.428490 2.467207 3.751910 2.454870 2.691181 4.562591 4.619194 4.030061 4.697194 1.545536 0.000000 3.587587 4.263904 2.817287 4.773112 4.083554 2.954353 5.204214 1.618473 5.601291 3.434738 4.766545 5.191457 2.216538 2.050156 4.674111 6.077814 3.552163 3.449581 0.000000 3.963112 4.850623 2.766802 4.823573 4.958930 3.262344 4.617144 1.634870 4.546183 2.938319 4.124690 4.239682 3.580238 3.435518 4.829186 5.968948 1.993995 2.125459 1.681579 0.000000 5.178343 6.506773 4.493467 4.858221 6.056231 3.962703 3.648909 3.967218 5.340088 2.455039 5.429862 3.597065 7.004328 6.162950 6.628034 7.209818 2.552479 3.906726 5.310336 4.106000 0.000000 3.896654 5.135750 3.242401 3.486298 5.112823 3.473266 2.116537 3.766126 4.182957 2.366052 4.043513 2.110916 6.105377 5.341300 5.155295 5.663542 2.240432 3.072277 4.801736 3.731153 1.583405 0.000000 1.459623 2.382531 2.309938 2.385859 0.962833 1.861665 3.795489 3.150547 6.138623 3.259414 4.856141 4.691777 3.148469 1.791473 3.850806 5.182752 4.763935 4.739942 3.211951 4.006433 5.397240 4.444065 0.000000 3.453697 4.780082 3.177706 3.871947 3.452741 0.979147 4.105941 1.484385 6.235068 0.980515 5.523862 4.657861 4.494480 3.284960 5.628170 6.818568 3.299692 4.151482 2.909680 2.891237 3.409714 3.278446 2.792625 0.000000 4.001812 4.375138 2.904069 4.173069 5.968174 5.250947 3.169205 4.915316 0.962657 4.857010 0.987429 1.873405 5.247953 5.384051 3.178117 3.265966 3.065341 1.866248 4.811283 3.840525 4.753093 3.488580 5.185434 5.340303 0.000000 3.543781 4.490915 3.102599 2.820851 5.103957 4.223359 0.972630 4.785145 3.485631 3.615679 3.194650 0.976463 6.208197 5.592158 4.252508 4.414205 3.258092 3.351421 5.445137 4.562493 3.146167 1.637341 4.542027 4.367348 2.835304 0.000000 3.299137 3.539567 3.074068 4.674416 3.400902 3.367485 5.623453 2.890257 6.292026 4.402508 5.137375 5.856636 0.962951 0.984692 4.296713 5.824477 4.908470 4.547866 1.618783 3.200074 6.513897 5.771518 2.745941 3.736405 5.474142 6.094637 0.000000 3.377504 2.771815 3.041163 3.800102 5.235202 5.713806 3.939823 5.841010 3.157767 6.059918 1.750799 3.573135 4.454991 4.846001 0.974750 0.962409 5.200891 3.943271 5.218519 5.120434 6.778700 5.291569 4.714424 6.214878 2.736297 4.260193 5.031307 0.000000 4.367132 5.245526 3.008298 4.909048 5.770803 4.083093 4.143587 2.867483 3.379101 3.330693 3.414761 3.327441 4.672374 4.609750 4.802544 5.602221 0.977423 0.977973 3.125190 1.523652 3.528724 3.072569 4.825460 3.702901 2.821200 3.797965 4.481782 4.827129 0.000000 3.998200 4.890785 3.066582 4.982535 4.574779 2.888276 5.100652 1.045322 5.485087 2.905831 4.885998 4.986262 3.209068 2.886099 5.196214 6.489600 2.856927 3.114995 1.008607 1.032147 4.568458 4.296467 3.673844 2.522956 4.725100 5.192284 2.605675 5.642787 2.541295 0.000000 4.285054 5.598514 3.539337 4.100677 5.272863 3.237129 3.016292 3.221882 4.723807 1.823138 4.633542 2.976302 6.070518 5.266711 5.725328 6.398280 1.881135 3.136566 4.463538 3.313585 0.962406 1.001971 4.554767 2.773378 4.035284 2.626419 5.616523 5.919178 2.818851 3.798897 0.000000 BF3H18O9 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8399,-1.1242,-.8333;1.9941,-1.7991,-.3388;.3644,-.2645,.1788;1.2121,-.3561,-1.9674;.0242,-2.6715,-1.8411;-1.7755,-1.039,-1.3369;.9792,1.4831,-1.7339;-2.55,-.6019,.4169;1.7801,2.9033,1.852;-2.329,.4303,-1.2559;2.0222,1.447,1.3428;1.0423,2.4059,-.5042;-.0923,-2.8005,1.9177;-.6606,-2.707,.4766;2.7543,-.6208,.8134;3.9786,.3096,.7257;-1.6331,2.0524,.8075;-.3916,1.7458,1.6755;-1.7863,-1.4082,1.5942;-1.9183,.2673,1.649;-2.3855,2.8735,-1.4892;-.9127,2.3252,-1.2964;-.234,-2.064,-1.1401;-2.5501,-.5056,-1.0644;1.3844,2.2006,1.3263;.7191,2.3678,-1.4248;-.9189,-2.7644,1.4251;3.1844,.1414,1.2425;-1.3679,1.6878,1.6747;-2.4025,-.6225,1.4515;-1.8745,2.1842,-1.0534; 0.5040778 0.4819227 0.3851702 -24.64707 -24.64387 -24.64192 -19.18639 -19.15096 -19.15089 -19.14736 -19.14479 -19.14015 -19.13976 -19.13606 -19.12487 -6.85909 -1.20122 -1.15699 -1.15574 -1.09408 -1.04544 -1.04133 -1.03977 -1.03182 -1.02908 -1.02286 -1.01760 -1.00949 -0.59733 -0.58468 -0.57506 -0.56447 -0.56331 -0.56201 -0.55610 -0.55393 -0.54431 -0.53980 -0.52960 -0.50495 -0.49866 -0.46037 -0.44423 -0.44235 -0.43844 -0.42847 -0.42114 -0.41598 -0.41117 -0.40964 -0.39679 -0.39168 -0.38649 -0.38436 -0.37210 -0.36795 -0.34894 -0.34683 -0.34623 -0.33967 -0.33761 -0.33603 -0.33516 -0.32349 -0.02070 -0.00073 0.00831 0.01734 0.03311 0.05567 0.06648 0.07282 0.08953 0.09343 0.10010 0.11194 0.11493 0.12345 0.12646 0.13353 0.13890 0.14463 0.14899 0.15553 0.15680 0.16437 0.17149 0.17697 0.18162 0.18528 0.19121 0.19455 0.20300 0.20403 0.21121 0.21485 0.21987 0.22185 0.22716 0.22973 0.23611 0.24144 0.24681 0.25321 0.25848 0.26492 0.26836 0.27315 0.27712 0.27975 0.28311 0.28775 0.29010 0.29500 0.29689 0.30959 0.31545 0.32401 0.33231 0.34065 0.34768 0.35488 0.36821 0.37424 0.39013 0.39936 0.41230 0.42687 0.43756 0.44162 0.44698 0.46085 0.46643 0.48267 0.49179 0.49412 0.49800 0.50840 0.52620 0.53516 0.54106 0.55170 0.55723 0.56187 0.56830 0.57644 0.58110 0.58762 0.59752 0.60141 0.62202 0.62828 0.63506 0.63926 0.64610 0.66115 0.66391 0.67090 0.69035 0.75705 0.91056 0.93209 0.94178 0.94296 0.96299 0.97763 0.98673 0.98754 0.99483 1.00037 1.01464 1.02260 1.02698 1.02924 1.03631 1.04654 1.05608 1.06144 1.06667 1.07799 1.08506 1.08718 1.09916 1.11489 1.12440 1.12671 1.13558 1.15457 1.17451 1.20280 1.23752 1.24482 1.26604 1.27752 1.28767 1.28923 1.29917 1.30551 1.32408 1.32620 1.34629 1.35291 1.36770 1.37173 1.37834 1.39011 1.39516 1.40419 1.41345 1.42632 1.43214 1.43996 1.46395 1.46960 1.48347 1.49431 1.50099 1.50873 1.52905 1.53547 1.54115 1.56010 1.57260 1.57571 1.58234 1.59960 1.61414 1.63572 1.63998 1.64494 1.66156 1.68375 1.69050 1.70763 1.71949 1.73110 1.75724 1.76672 1.78717 1.79688 1.80675 1.82744 1.83246 1.86096 1.89259 1.96182 2.01810 2.02280 2.02881 2.03156 2.05113 2.05395 2.11849 2.15574 2.19369 2.20149 2.20995 2.24611 2.27782 2.29097 2.29627 2.30531 2.30669 2.34472 2.34658 2.37436 2.41679 2.42829 2.44712 2.46031 2.51382 2.53289 2.53949 2.59317 2.63841 2.65130 2.67103 2.68256 2.69865 2.71018 2.72691 2.74192 2.77240 2.78267 2.82794 2.83366 2.86782 2.91954 3.04552 3.06009 3.08034 3.09097 3.09876 3.10770 3.11820 3.12140 3.12570 3.13745 3.14535 3.15009 3.15512 3.17484 3.18385 3.19179 3.22953 3.29210 3.29423 3.30375 3.30562 3.31016 3.32313 3.33944 3.34803 3.35421 3.48754 3.51713 3.65350 3.67202 3.68325 3.68713 3.72006 3.72443 3.77428 3.78224 3.81240 3.81505 3.83649 3.85073 3.85341 3.86115 3.87275 3.87656 3.88804 3.89701 3.89936 3.91238 3.91481 3.92876 3.93270 3.94688 3.96749 3.97027 4.10064 4.22833 4.24467 4.36835 4.65071 4.69179 4.96544 4.98701 5.00366 5.00641 5.01611 5.02404 5.03693 5.10482 5.18410 5.32769 5.36493 5.37752 5.38435 5.41133 5.42588 5.46987 5.48195 5.56905 5.62914 5.63859 5.65475 5.66098 5.66614 5.68667 5.69962 5.73033 5.74118 6.34880 6.39662 6.40390 6.42671 6.51683 6.55532 6.61175 6.64758 6.67437 14.56182 49.86374 49.87435 49.88517 49.90293 49.91118 49.93431 49.93953 49.94938 49.98395 66.84463 66.85338 66.87553 1-A. 1.3524 1.4178 0.4957 2.0212 -80.2233 -73.1159 -82.6524 -1.8582 8.6695 3.2189 -1.5595 5.5480 -3.9885 -1.8582 8.6695 3.2189 61.2910 18.9737 -0.8245 3.8886 42.3217 -7.6101 1.5757 -10.7618 -4.1778 22.0214 -1408.7653 -1386.6103 -864.6292 -13.9872 7.9350 -64.7820 87.9460 32.8770 8.3462 -465.4030 -457.2492 -331.9756 -10.5195 114.3779 -9.4909 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1958,-1.0371,.2775;1.0121,-2.4062,-.0914;.0057,-.346,-.0159;1.457,-.9726,1.6643;3.1177,-.8034,-.3152;2.0302,1.4326,-.3438;.0689,-.0747,2.6027;.6204,2.0899,-1.528;-3.6306,-.6071,1.2239;1.1152,2.5096,.3362;-2.3603,-1.3264,.6703;-1.4302,.1022,2.3044;.4634,-1.2486,-3.0192;1.5587,-.5433,-2.1831;-.7432,-2.7498,.0038;-1.8383,-3.6719,.5841;-1.5827,2.3002,.2246;-2.2843,.9607,-.0889;.1353,.9101,-2.5402;-.9794,1.7161,-1.5616;-.3151,3.51,2.085;-.3965,1.9331,2.0847;2.2578,-.4187,-.5108;1.6344,2.3182,-.4727;-2.704,-.4641,1.0073;-.6927,.4907,2.8106;.9571,-.4248,-2.9504;-1.7077,-2.843,.1142;-2.0344,1.8164,-.4946;-.1485,1.8069,-2.1775;-.2765,2.7423,1.5064; 0.000000 1.429788 0.000000 1.407175 2.294130 0.000000 1.412650 2.309868 2.306900 0.000000 2.024733 2.655666 3.159725 2.589407 0.000000 2.679866 3.979560 2.714746 3.185303 2.486701 0.000000 2.757359 3.685630 2.633386 1.900960 4.282609 3.847192 0.000000 3.656327 4.736244 2.932229 4.502131 4.009860 1.954932 4.696010 0.000000 4.937134 5.149939 3.850681 5.119670 6.924427 6.217947 3.983839 5.737389 0.000000 3.548105 4.935465 3.083791 3.742476 3.925667 1.568300 3.593090 1.973981 5.746707 0.000000 3.589461 3.622096 2.651379 3.960397 5.590508 5.283662 3.346932 5.038644 1.561249 5.187071 0.000000 3.507534 4.242312 2.765218 3.146587 5.326035 4.556052 1.538747 4.779448 2.551901 4.018505 2.361383 0.000000 3.383645 3.195798 3.169241 4.795628 3.815103 4.098923 5.756707 3.659716 5.931010 5.080158 4.646746 5.809595 0.000000 2.535709 2.853866 2.673507 3.872562 2.446879 2.740289 5.034184 2.871035 6.208133 3.982928 4.910607 5.430282 1.547977 0.000000 2.601569 1.791163 2.517810 3.279705 4.335540 5.030437 3.817098 5.256250 3.796994 5.588001 2.255108 3.728135 3.584412 3.866538 0.000000 4.030202 3.191156 3.849908 4.394557 5.796516 6.471695 4.544471 6.610920 3.607571 6.855362 2.404437 4.167725 4.914721 5.383856 1.544794 0.000000 4.342852 5.383592 3.095660 4.692883 5.658430 3.758782 3.744763 2.823009 3.693915 2.708300 3.735698 3.029816 5.225210 4.873447 5.124067 5.988362 0.000000 4.029486 4.711942 2.637571 4.561631 5.687312 4.347710 3.722193 3.432677 2.448261 3.759899 2.410985 2.682244 4.584478 4.627756 4.018869 4.702395 1.544334 0.000000 3.585433 4.214642 2.822533 4.792561 4.096547 2.947461 5.236761 1.628380 5.536455 3.434037 4.640819 5.154943 2.235413 2.065392 4.542945 5.886515 3.539474 3.444654 0.000000 3.961524 4.808432 2.758951 4.854982 4.968703 3.258932 4.652646 1.643184 4.492784 2.935758 4.018083 4.213481 3.604998 3.454417 4.738198 5.862791 1.973698 2.107632 1.688166 0.000000 5.121183 6.442064 4.402936 4.838505 6.012620 3.964258 3.642209 3.993270 5.355809 2.470805 5.438292 3.592307 7.021667 6.177140 6.610627 7.493526 2.555693 3.886282 5.324956 4.117886 0.000000 3.824066 5.054601 3.125469 3.472012 5.059419 3.469420 2.125100 3.756390 4.201580 2.382152 4.059723 2.113999 6.075565 5.307452 5.136149 5.978850 2.236497 3.038829 4.766446 3.698950 1.579038 0.000000 1.459943 2.382799 2.306988 2.383045 0.962205 1.872725 3.821438 3.163648 6.141474 3.255440 4.852378 4.668832 3.193813 1.816796 3.834665 5.344183 4.762576 4.765619 3.223196 4.017546 5.365893 4.394584 0.000000 3.465928 4.780399 3.155852 3.927699 3.459667 0.978428 4.199348 1.481316 6.257494 0.980092 5.526943 4.691967 4.536285 3.334506 5.618221 7.004121 3.291860 4.164941 2.916303 2.894879 3.429732 3.288304 2.807187 0.000000 4.008658 4.334520 2.898779 4.243037 5.979658 5.275923 3.222677 4.899192 0.962313 4.886669 0.987485 1.904066 5.182736 5.324978 3.174271 3.349343 3.084066 1.846073 4.747071 3.785074 4.760453 3.497424 5.188969 5.362198 0.000000 3.509633 4.440726 3.029311 2.841918 5.095587 4.272215 0.971071 4.806765 3.514787 3.669731 3.265461 0.975211 6.192586 5.574468 4.287370 4.857648 3.279245 3.340838 5.430661 4.549646 3.128146 1.641676 4.534743 4.419826 2.865022 0.000000 3.294093 3.478947 3.085932 4.673881 3.428691 3.375740 5.634611 2.908611 6.205299 4.408838 4.992807 5.795715 0.962880 0.982209 4.126035 5.554403 4.894579 4.540321 1.620368 3.203513 6.515907 5.722265 2.764679 3.757895 5.391559 6.062108 0.000000 3.423250 2.762342 3.031100 3.989555 5.256346 5.697616 4.124673 5.696500 3.150959 6.055489 1.742252 3.680849 4.132074 4.608239 0.975271 0.961740 5.145929 3.852510 4.952581 4.911641 6.795948 5.330452 4.689661 6.176739 2.729358 4.406193 4.726619 0.000000 4.378651 5.222445 3.011123 4.962698 5.782738 4.085423 4.194410 2.861937 3.372561 3.330295 3.367489 3.337264 4.691168 4.618376 4.771318 5.596688 0.977415 0.979383 3.116649 1.503858 3.532517 3.057636 4.839256 3.703066 2.811518 3.805423 4.472503 4.710327 0.000000 3.990297 4.842468 3.054748 5.006222 4.577183 2.872096 5.141790 1.045459 5.433413 2.899910 4.776998 4.963455 3.227917 2.904848 5.086804 6.363932 2.840776 3.104793 1.008212 1.038239 4.593149 4.271247 3.677159 2.519260 4.672367 5.187401 2.607794 5.413404 2.527610 0.000000 4.238117 5.542597 3.454641 4.102448 5.235558 3.234058 3.042479 3.230727 4.748511 1.833062 4.647085 2.989633 6.079101 5.270179 5.713036 6.665715 1.882687 3.122604 4.461069 3.310485 0.962162 1.001847 4.525830 2.783530 4.052508 2.635117 5.604918 5.931478 2.819808 3.802872 0.000000 BF3H18O9 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1077,-.7667,-.937;2.439,-.992,-.4668;.4028,-.0816,.07;1.1676,.0275,-2.1037;.8048,-2.5274,-1.8897;-1.4153,-1.6203,-1.2325;.3707,1.7329,-1.8383;-2.1658,-1.4082,.5601;.8064,3.3457,1.7783;-2.4181,-.4189,-1.1294;1.4615,2.0068,1.314;.18,2.597,-.5795;1.024,-2.5796,1.9187;.3886,-2.7179,.514;2.8046,.2934,.7258;3.7849,1.4118,1.1437;-2.197,1.398,.8668;-.8858,1.5802,1.6621;-1.0792,-1.8589,1.686;-1.7832,-.3254,1.7354;-3.2429,1.8929,-1.4119;-1.6719,1.8395,-1.2618;.4111,-2.0289,-1.1669;-2.3055,-1.3684,-.9141;.6365,2.5475,1.2684;-.1669,2.4579,-1.4802;.2058,-2.8229,1.4733;2.9156,1.0473,1.3345;-1.777,1.1784,1.7216;-1.9368,-1.34,1.5779;-2.5314,1.405,-.9859; 0.5008550 0.4780607 0.3947785 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.24D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 5.32082712e-01 5.57819129e-01 1.95040317e-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 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 -0.001714408 0.001145198 0.001600855 0.000133307 0.000590219 -0.000122105 0.001635048 -0.000706454 0.000184049 0.000078044 -0.000357466 -0.002443204 0.000057270 0.000601665 -0.000344547 -0.000358120 0.000970219 -0.000354089 -0.000649982 0.000332324 0.000854093 0.000361474 0.001235577 0.000621175 0.000181219 -0.000069263 -0.000172320 0.000006126 0.000084641 -0.000303275 0.000453158 -0.000496925 -0.000298806 0.000383330 0.000512495 0.000389217 0.000670802 -0.000254526 0.000210352 -0.001155034 -0.001324474 -0.001234426 -0.000404549 -0.001181924 0.001696800 0.000617880 -0.000284109 -0.000619596 0.000064818 -0.000373108 -0.000281096 0.000171320 0.000197439 0.000899471 -0.000093707 -0.000593902 -0.001375168 -0.001654549 -0.000273485 0.001099662 -0.000022369 -0.000359933 0.000071068 -0.000089817 -0.000450994 -0.000296597 0.000860101 -0.000977142 0.001040762 -0.000031194 -0.000548939 -0.000160602 -0.000866272 -0.000186978 -0.000091611 0.000512802 -0.000653994 -0.000657429 0.000024438 0.001219067 0.000805538 -0.001033829 0.001141712 -0.000399065 0.000352356 0.000352619 -0.001219705 0.001470004 -0.000195329 0.000572731 0.000040333 0.000905769 0.000327867 0.002443204 0.000775331 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99488344199 -1012.99488480793 -0.000001365941 -1012.99488480284 0.000000005091 -1012.99488482781 -0.000000024964 -1012.99488482797 -0.000000000157 -1012.99488482796 0.000000000002 -1012.99488482803 -0.000000000068 -1012.99488483 7 1.009875897927e+03 -4.664222880842e+03 1.510465672531e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT16441.800S Wed Mar 13 17:29:10 2024 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 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.800884 -0.406604 -0.361166 -0.371718 0.290210 0.328991 0.272488 0.440383 0.304365 0.365113 0.436168 0.347408 0.276961 0.366512 0.316201 0.268125 0.335846 0.381290 0.511942 0.505445 0.308978 0.426950 -0.754528 -0.604223 -0.783928 -0.591446 -0.648098 -0.605413 -0.633769 -0.724033 -0.799334 -0.00000 -24.64490 -24.64195 -24.64016 -19.18283 -19.15038 -19.15016 -19.14622 -19.14564 -19.13923 -19.13640 -19.13631 -19.12503 -6.85631 -1.19983 -1.15498 -1.15467 -1.09029 -1.04496 -1.04051 -1.03856 -1.03176 -1.02855 -1.02234 -1.01554 -1.00968 -0.59497 -0.58340 -0.57335 -0.56458 -0.56207 -0.56062 -0.55605 -0.55278 -0.54374 -0.53885 -0.52868 -0.50351 -0.49709 -0.45977 -0.44289 -0.44059 -0.43666 -0.42706 -0.41963 -0.41489 -0.41055 -0.40837 -0.39626 -0.39034 -0.38468 -0.38247 -0.37030 -0.36586 -0.34925 -0.34568 -0.34500 -0.33879 -0.33756 -0.33564 -0.33311 -0.32304 -0.01994 0.00040 0.00839 0.02027 0.03419 0.05792 0.06127 0.07345 0.08948 0.09443 0.10234 0.11198 0.11577 0.12286 0.12712 0.13371 0.13952 0.14480 0.14830 0.15405 0.15937 0.16376 0.17046 0.17691 0.18215 0.18575 0.19375 0.19931 0.20482 0.20592 0.21318 0.21622 0.21976 0.22130 0.22495 0.23361 0.23653 0.24507 0.24802 0.25528 0.25714 0.26459 0.27240 0.27341 0.28049 0.28349 0.28384 0.29006 0.29245 0.29542 0.29930 0.31112 0.31857 0.32749 0.33447 0.34333 0.34789 0.35540 0.36084 0.37192 0.39088 0.40125 0.42390 0.42672 0.43323 0.44410 0.44949 0.46073 0.46673 0.48344 0.49157 0.49600 0.50294 0.50781 0.52962 0.52986 0.54204 0.55548 0.55953 0.56235 0.56699 0.57594 0.58066 0.58648 0.59807 0.60610 0.61805 0.62877 0.63626 0.64519 0.64796 0.66045 0.66414 0.67782 0.69112 0.76284 0.91486 0.93474 0.94067 0.95129 0.96814 0.98015 0.98467 0.98640 1.00049 1.00502 1.01529 1.02399 1.03153 1.03555 1.04346 1.04722 1.06026 1.06318 1.07432 1.07661 1.09096 1.09515 1.10455 1.12080 1.12502 1.12656 1.13689 1.15503 1.17593 1.20609 1.23212 1.24915 1.25886 1.27333 1.28475 1.28912 1.29459 1.30897 1.32280 1.32805 1.34751 1.35419 1.36575 1.37199 1.38493 1.38849 1.39454 1.40331 1.41574 1.42412 1.43428 1.44122 1.46061 1.47004 1.48309 1.49451 1.50018 1.50932 1.52893 1.53599 1.54519 1.55960 1.56379 1.57067 1.58287 1.59818 1.61352 1.63835 1.64169 1.65100 1.65524 1.67359 1.68656 1.70770 1.71855 1.73534 1.75777 1.76705 1.79320 1.79492 1.81821 1.82740 1.83419 1.86162 1.91017 1.96148 2.02292 2.02749 2.03112 2.03711 2.04676 2.06009 2.12213 2.15581 2.19302 2.19868 2.20617 2.24148 2.27673 2.29213 2.29786 2.30300 2.31119 2.33778 2.35115 2.37783 2.42172 2.42567 2.45004 2.46321 2.47859 2.52842 2.54026 2.57771 2.63835 2.65377 2.66912 2.69316 2.70560 2.70940 2.71621 2.74688 2.77402 2.77866 2.82851 2.83579 2.86868 2.92407 3.04762 3.06284 3.07885 3.09567 3.10158 3.11039 3.11794 3.12211 3.13030 3.13751 3.14571 3.14693 3.15553 3.17583 3.18627 3.19742 3.23169 3.29334 3.29526 3.30129 3.30526 3.31061 3.32464 3.34077 3.34977 3.35345 3.49724 3.52464 3.65605 3.66949 3.68728 3.69492 3.71972 3.72609 3.76904 3.78411 3.81333 3.81464 3.83991 3.85041 3.85443 3.86323 3.87413 3.87890 3.88840 3.89873 3.90188 3.91469 3.92623 3.92762 3.93397 3.94999 3.97324 3.97472 4.10384 4.23329 4.24988 4.37042 4.65405 4.69931 4.96802 4.96858 5.00197 5.00393 5.01393 5.02535 5.04054 5.10467 5.18322 5.32521 5.36475 5.38071 5.39471 5.41479 5.42660 5.47350 5.48165 5.57227 5.63611 5.64298 5.65800 5.66433 5.66735 5.69055 5.70607 5.73677 5.75187 6.34247 6.39152 6.40483 6.42812 6.52577 6.56191 6.61754 6.65650 6.68130 14.56877 49.86715 49.87326 49.88715 49.90333 49.91220 49.93469 49.93940 49.95041 49.98446 66.84748 66.85645 66.87855 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 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.770684 -0.391498 -0.344563 -0.358011 0.288297 0.327092 0.270272 0.441422 0.302429 0.364150 0.431940 0.348627 0.277737 0.359583 0.305272 0.273897 0.340527 0.393454 0.505283 0.509486 0.307443 0.430459 -0.757044 -0.600584 -0.776873 -0.588802 -0.640598 -0.612802 -0.650526 -0.724244 -0.802505 -0.00000 5.37939841e-01 7.35221941e-01 3.40368838e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3673 1.8687 0.8651 2.4719 -74.4977 -75.2274 -83.3484 -2.7693 9.8617 7.1790 3.1935 2.4638 -5.6572 -2.7693 9.8617 7.1790 30.5597 31.9207 -3.4817 26.7904 47.6756 -7.6209 8.4707 -8.4001 9.1602 18.8534 -1265.1497 -1418.7436 -925.6800 -9.0375 100.4639 -19.3643 175.5810 36.2722 26.4520 -431.2409 -422.9807 -355.9112 -38.7110 47.4467 -27.4735 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9948848 1.606E-9 1.553E-5 4.2204722,3.4491422,-7.6696144,3.4203176,-3.2745391,5.7566484 C01 [X(B1F3H18O9)] -0.7654158 -0.503944 0.325516 0.000041783 -0.000021111 -0.000032722 0.000002954 0.000016005 0.000009254 -0.000034307 0.000015885 -0.000001765 0.000019118 -0.000006429 0.000019543 -0.000000686 -0.000003810 -0.000002464 0.000003145 0.000030474 -0.000006954 -0.000003427 0.000009858 -0.000010172 0.000019662 0.000006118 0.000019147 -0.000000844 -0.000004819 -0.000000549 -0.000008707 0.000000807 -0.000000016 0.000008567 -0.000011840 0.000012084 0.000011380 -0.000001749 -0.000001749 -0.000006344 0.000003129 0.000000434 0.000002589 0.000007646 0.000006917 -0.000015584 0.000000164 -0.000008088 0.000001586 -0.000001843 -0.000006798 -0.000002849 -0.000003443 0.000009581 -0.000067206 0.000016432 -0.000017257 -0.000012543 -0.000016158 -0.000027547 -0.000026205 -0.000006132 0.000028839 -0.000001260 -0.000003577 0.000011524 0.000006995 -0.000004842 -0.000007537 -0.000014749 -0.000015887 0.000006165 -0.000000130 -0.000013911 0.000004128 0.000017120 0.000008140 -0.000013081 -0.000009388 -0.000007261 0.000014462 0.000000460 0.000002503 0.000005900 0.000004799 -0.000001193 0.000014953 0.000047468 -0.000007288 -0.000002834 0.000015233 -0.000002293 -0.000000136 0.000001369 0.000016426 -0.000023264 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1958,-1.0371,.2775;1.0121,-2.4062,-.0914;.0057,-.346,-.0159;1.457,-.9726,1.6643;3.1177,-.8034,-.3152;2.0302,1.4326,-.3438;.0689,-.0747,2.6027;.6204,2.0899,-1.528;-3.6306,-.6071,1.2239;1.1152,2.5096,.3362;-2.3603,-1.3264,.6703;-1.4302,.1022,2.3044;.4634,-1.2486,-3.0192;1.5587,-.5433,-2.1831;-.7432,-2.7498,.0038;-1.8383,-3.6719,.5841;-1.5827,2.3002,.2246;-2.2843,.9607,-.0889;.1353,.9101,-2.5402;-.9794,1.7161,-1.5616;-.3151,3.51,2.085;-.3965,1.9331,2.0847;2.2578,-.4187,-.5108;1.6344,2.3182,-.4727;-2.704,-.4641,1.0073;-.6927,.4907,2.8106;.9571,-.4248,-2.9504;-1.7077,-2.843,.1142;-2.0344,1.8164,-.4946;-.1485,1.8069,-2.1775;-.2765,2.7423,1.5064; Gaussian 16 GINC-CIBELES02 LAMSABHI Optimization 9-agua-BF3/ CONF36 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1958,-1.0371,.2775;1.0121,-2.4062,-.0914;.0057,-.346,-.0159;1.457,-.9726,1.6643;3.1177,-.8034,-.3152;2.0302,1.4326,-.3438;.0689,-.0747,2.6027;.6204,2.0899,-1.528;-3.6306,-.6071,1.2239;1.1152,2.5096,.3362;-2.3603,-1.3264,.6703;-1.4302,.1022,2.3044;.4634,-1.2486,-3.0192;1.5587,-.5433,-2.1831;-.7432,-2.7498,.0038;-1.8383,-3.6719,.5841;-1.5827,2.3002,.2246;-2.2843,.9607,-.0889;.1353,.9101,-2.5402;-.9794,1.7161,-1.5616;-.3151,3.51,2.085;-.3965,1.9331,2.0847;2.2578,-.4187,-.5108;1.6344,2.3182,-.4727;-2.704,-.4641,1.0073;-.6927,.4907,2.8106;.9571,-.4248,-2.9504;-1.7077,-2.843,.1142;-2.0344,1.8164,-.4946;-.1485,1.8069,-2.1775;-.2765,2.7423,1.5064; Optimization 9-agua-BF3/ CONF36 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 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF36/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 R32 R33 R34 R35 1 1 1 1 2 4 5 6 6 7 8 8 9 10 10 11 11 12 12 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 23 15 7 23 23 24 26 24 30 25 24 31 25 28 25 26 27 23 27 28 28 29 31 25 29 27 30 29 30 31 26 31 1.4298 1.4072 1.4126 1.4599 1.7912 1.901 0.9622 1.8727 0.9784 0.9711 1.4813 1.0455 0.9623 0.9801 1.8331 0.9875 1.7423 1.9041 0.9752 0.9629 1.8168 0.9822 0.9753 0.9617 0.9774 1.8827 1.8461 0.9794 1.6204 1.0082 1.5039 1.0382 0.9622 1.6417 1.0018 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A45 A46 A47 A48 A49 A50 2 2 2 3 3 4 1 1 23 24 23 29 25 27 1 1 1 5 5 6 6 6 8 9 9 9 11 11 12 7 7 12 13 13 14 11 11 15 17 17 18 8 8 19 10 10 10 17 17 21 1 1 1 1 1 1 2 4 6 10 14 17 18 19 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 15 7 24 31 27 31 29 30 5 6 14 6 14 14 8 10 10 11 12 18 12 18 18 12 22 22 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 107.9273 108.7071 111.0865 109.79 107.136 112.1007 107.2117 111.7915 158.7671 162.5269 161.1715 159.6875 168.0344 165.1694 111.7759 106.392 100.8397 119.0644 120.2367 95.9158 103.3669 106.405 104.8 106.3914 122.3461 117.8525 105.0356 113.0881 91.3121 104.4846 105.984 104.8912 105.4648 117.572 102.2525 108.8668 122.9134 105.7847 104.2244 103.3452 114.495 104.9025 104.1074 111.1531 93.574 121.0428 110.9096 124.678 96.9079 107.0079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 4 24 25 25 2 29 26 4 24 25 25 2 29 26 7 8 11 12 15 20 22 7 8 11 12 15 20 22 26 30 28 26 28 30 31 26 30 28 26 28 30 31 8 1 1 1 7 1 3 8 1 1 1 7 1 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 163.093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.8828 178.5382 172.7387 173.6923 179.9389 172.0147 175.1721 176.0298 178.5803 170.3455 178.2774 192.5174 174.8266 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 1 24 24 24 23 23 6 6 10 10 31 31 24 24 24 9 9 11 11 18 18 9 9 12 12 18 18 27 27 27 23 23 31 31 29 29 29 29 29 29 25 25 30 30 27 27 7 7 7 12 12 12 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 6 6 6 6 6 24 24 24 24 10 10 10 10 10 25 25 25 25 25 25 25 25 25 25 25 25 14 14 14 14 14 17 17 17 17 17 18 18 18 18 18 19 19 19 19 26 26 26 26 26 26 29 29 29 29 2 2 2 4 4 4 23 23 23 23 23 23 23 23 23 28 28 26 26 23 23 23 24 24 30 30 30 30 24 24 31 31 31 26 26 26 26 26 26 28 28 28 28 28 28 23 23 23 27 27 29 29 31 31 31 25 25 25 29 29 27 27 30 30 31 31 31 31 31 31 30 30 30 30 15 15 15 7 7 7 5 6 14 5 6 14 5 6 14 11 16 12 22 1 5 14 8 10 19 20 19 20 6 8 17 21 22 7 22 7 22 7 22 15 16 15 16 15 16 1 5 6 13 19 18 20 10 21 22 9 11 12 17 20 13 14 8 20 10 17 21 10 17 21 8 19 8 19 -26.3144 92.7144 -143.4854 -114.6466 3.2074 122.1598 -66.2409 162.2454 62.7069 176.1061 44.5924 -54.9461 55.6018 -75.9119 -175.4504 -1.4157 -133.8839 41.3616 -65.1906 -72.7874 159.9193 30.366 -8.8421 101.2579 -16.9804 97.8247 -126.8529 -12.0478 -103.7617 5.3283 -0.2484 -134.9131 98.5447 137.9066 -113.5685 14.1981 122.7231 -99.0674 9.4576 -172.4792 -48.796 -41.75 81.9332 55.7863 179.4695 61.6301 -175.085 -46.3516 -102.8747 20.5972 67.2393 -52.743 46.1345 178.3177 -65.4438 93.6552 -141.4396 -34.4711 18.8315 130.9897 149.2611 34.3495 -12.5584 -124.4851 11.0095 105.3255 -125.9461 -97.8159 -3.4998 125.2285 14.1159 125.2059 -96.8492 14.2408 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00015 0.00029 0.00032 0.00038 0.00055 0.00079 0.00100 0.00147 0.00249 0.00280 0.00340 0.00411 0.00454 0.00500 0.00552 0.00578 0.00598 0.00680 0.00712 0.00726 0.00769 0.00900 0.01012 0.01044 0.01174 0.01194 0.01237 0.01257 0.01310 0.01353 0.01441 0.01453 0.01548 0.01669 0.01692 0.01759 0.01837 0.01951 0.02106 0.02310 0.02482 0.02560 0.02707 0.02780 0.02865 0.02985 0.03209 0.03394 0.03643 0.03814 0.04191 0.04768 0.05076 0.05325 0.05421 0.05973 0.06089 0.06274 0.06857 0.07240 0.07389 0.08211 0.10812 0.12035 0.14597 0.22987 0.24727 0.26074 0.26114 0.30876 0.35467 0.37660 0.38024 0.41697 0.42340 0.43984 0.44774 0.45358 0.46421 0.47278 0.48398 0.49463 0.53778 0.53798 0.53910 0.53956 0.54131 Angle between quadratic step and forces= 80.79 degrees. 1 2 3 0.00182965 0.00000631 0.00000000 0.00001191 0.00000267 0.00000267 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 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.70191 2.65917 2.66952 2.75889 3.38481 3.59229 1.81830 3.53894 1.84896 1.83506 2.79928 1.97563 1.81851 1.85211 3.46398 1.86608 3.29238 3.59816 1.84288 1.81958 3.43325 1.85611 1.84299 1.81742 1.84705 3.55776 3.48857 1.85077 3.06205 1.90524 2.84188 1.96199 1.81822 3.10232 1.89322 1.88369 1.89730 1.93882 1.91620 1.86988 1.95653 1.87120 1.95113 2.77101 2.83663 2.81297 2.78707 2.93275 2.88275 1.95086 1.85689 1.75998 2.07807 2.09853 1.67405 1.80409 1.85712 1.82910 1.85688 2.13534 2.05691 1.83322 1.97376 1.59370 1.82360 1.84977 1.83070 1.84071 2.05202 1.78464 1.90008 2.14524 1.84629 1.81906 1.80371 1.99832 1.83089 1.81702 1.93999 1.63317 2.11260 1.93574 2.17604 1.69136 1.86764 2.84651 2.99992 3.11608 3.01486 3.03150 3.14053 3.00222 3.05733 3.07230 3.11681 2.97309 3.11153 3.36006 3.05130 -0.45927 1.61817 -2.50429 -2.00096 0.05598 2.13209 -1.15612 2.83172 1.09444 3.07363 0.77828 -0.95899 0.97043 -1.32491 -3.06219 -0.02471 -2.33671 0.72190 -1.13779 -1.27038 2.79112 0.52999 -0.15432 1.76728 -0.29636 1.70736 -2.21400 -0.21027 -1.81098 0.09300 -0.00433 -2.35468 1.71993 2.40692 -1.98214 0.24780 2.14192 -1.72905 0.16507 -3.01033 -0.85165 -0.72868 1.43000 0.97366 3.13233 1.07565 -3.05581 -0.80899 -1.79550 0.35949 1.17355 -0.92054 0.80520 3.11223 -1.14221 1.63459 -2.46859 -0.60163 0.32867 2.28620 2.60510 0.59951 -0.21919 -2.17267 0.19215 1.83828 -2.19817 -1.70721 -0.06108 2.18565 0.24637 2.18526 -1.69034 0.24855 -0.00001 0.00004 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -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 0.00001 -0.00001 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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00021 0.00003 -0.00014 -0.00010 0.00099 0.00000 0.00196 -0.00013 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00030 0.00000 -0.00009 0.00081 -0.00002 0.00001 -0.00058 0.00004 -0.00003 -0.00002 0.00003 -0.00099 -0.00024 -0.00003 -0.00039 0.00006 -0.00074 0.00017 0.00002 0.00013 0.00002 -0.00009 0.00003 0.00003 -0.00007 0.00004 0.00005 0.00041 -0.00136 -0.00114 -0.00009 0.00043 0.00080 -0.00058 -0.00004 -0.00006 -0.00023 -0.00007 0.00026 -0.00030 0.00038 0.00008 0.00010 -0.00038 -0.00019 -0.00112 0.00051 -0.00077 0.00045 0.00115 -0.00002 -0.00050 -0.00060 -0.00004 -0.00059 -0.00026 -0.00014 0.00166 0.00014 0.00026 0.00008 0.00073 0.00037 0.00029 0.00011 0.00076 0.00016 -0.00044 -0.00018 -0.00021 -0.00017 0.00029 0.00060 0.00045 0.00162 0.00042 0.00041 0.00056 0.00039 -0.00024 0.00072 -0.00011 -0.00022 -0.00023 -0.00027 0.00302 0.00291 0.00301 0.00134 0.00122 0.00125 0.00050 0.00039 0.00006 0.00057 0.00046 0.00013 0.00060 0.00049 0.00016 -0.00291 -0.00527 -0.00168 -0.00100 0.00033 0.00042 0.00035 -0.00102 -0.00137 0.00079 0.00123 0.00071 0.00115 -0.00142 -0.00144 0.00072 0.00017 0.00073 -0.00227 -0.00275 -0.00035 -0.00084 -0.00116 -0.00164 0.00487 0.00658 0.00308 0.00479 0.00434 0.00606 -0.00143 -0.00174 -0.00127 0.00266 0.00186 0.00628 0.00532 -0.00398 -0.00314 -0.00363 0.02108 0.02168 0.02142 -0.02202 -0.02143 -0.00292 -0.00241 0.00142 0.00084 0.00026 0.00101 0.00056 0.00057 0.00133 0.00088 -0.00181 -0.00098 -0.00264 -0.00180 -0.00003 0.00021 0.00003 -0.00014 -0.00010 0.00099 0.00000 0.00196 -0.00013 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00030 0.00000 -0.00009 0.00081 -0.00001 0.00001 -0.00058 0.00004 -0.00003 -0.00002 0.00003 -0.00099 -0.00024 -0.00003 -0.00039 0.00006 -0.00074 0.00017 0.00002 0.00013 0.00002 -0.00009 0.00004 0.00002 -0.00007 0.00004 0.00005 0.00041 -0.00136 -0.00115 -0.00009 0.00043 0.00080 -0.00061 -0.00003 -0.00006 -0.00023 -0.00007 0.00026 -0.00030 0.00038 0.00008 0.00010 -0.00038 -0.00019 -0.00112 0.00050 -0.00078 0.00046 0.00114 -0.00002 -0.00050 -0.00060 -0.00004 -0.00059 -0.00026 -0.00014 0.00166 0.00014 0.00025 0.00008 0.00074 0.00037 0.00029 0.00011 0.00076 0.00016 -0.00044 -0.00019 -0.00021 -0.00017 0.00030 0.00060 0.00045 0.00162 0.00042 0.00041 0.00055 0.00039 -0.00024 0.00071 -0.00011 -0.00022 -0.00022 -0.00026 0.00302 0.00291 0.00301 0.00134 0.00122 0.00125 0.00050 0.00039 0.00006 0.00057 0.00046 0.00013 0.00060 0.00049 0.00016 -0.00291 -0.00527 -0.00168 -0.00100 0.00033 0.00042 0.00034 -0.00102 -0.00137 0.00079 0.00124 0.00071 0.00115 -0.00142 -0.00144 0.00071 0.00017 0.00073 -0.00227 -0.00275 -0.00035 -0.00084 -0.00116 -0.00165 0.00487 0.00658 0.00308 0.00479 0.00434 0.00605 -0.00143 -0.00174 -0.00127 0.00266 0.00186 0.00629 0.00532 -0.00398 -0.00314 -0.00363 0.02108 0.02169 0.02142 -0.02202 -0.02143 -0.00292 -0.00241 0.00142 0.00084 0.00026 0.00101 0.00057 0.00057 0.00133 0.00088 -0.00181 -0.00098 -0.00263 -0.00180 2.70188 2.65939 2.66955 2.75875 3.38471 3.59329 1.81831 3.54090 1.84883 1.83505 2.79930 1.97562 1.81852 1.85212 3.46369 1.86608 3.29229 3.59897 1.84287 1.81959 3.43266 1.85615 1.84297 1.81741 1.84708 3.55677 3.48833 1.85073 3.06166 1.90531 2.84114 1.96216 1.81824 3.10244 1.89324 1.88360 1.89733 1.93885 1.91613 1.86991 1.95658 1.87161 1.94977 2.76986 2.83654 2.81340 2.78787 2.93215 2.88271 1.95080 1.85666 1.75991 2.07832 2.09823 1.67443 1.80417 1.85722 1.82873 1.85669 2.13423 2.05742 1.83244 1.97422 1.59484 1.82359 1.84927 1.83010 1.84067 2.05143 1.78438 1.89994 2.14690 1.84643 1.81931 1.80380 1.99906 1.83126 1.81730 1.94010 1.63393 2.11276 1.93530 2.17586 1.69115 1.86747 2.84681 3.00052 3.11653 3.01648 3.03192 3.14094 3.00278 3.05772 3.07206 3.11753 2.97298 3.11131 3.35984 3.05103 -0.45625 1.62108 -2.50128 -1.99962 0.05720 2.13334 -1.15562 2.83211 1.09451 3.07420 0.77875 -0.95886 0.97103 -1.32442 -3.06203 -0.02762 -2.34199 0.72021 -1.13879 -1.27005 2.79154 0.53033 -0.15534 1.76592 -0.29557 1.70860 -2.21329 -0.20912 -1.81240 0.09156 -0.00362 -2.35451 1.72066 2.40466 -1.98489 0.24745 2.14109 -1.73022 0.16342 -3.00546 -0.84507 -0.72560 1.43480 0.97800 3.13839 1.07422 -3.05755 -0.81026 -1.79284 0.36134 1.17984 -0.91522 0.80122 3.10909 -1.14584 1.65567 -2.44690 -0.58021 0.30665 2.26477 2.60218 0.59710 -0.21777 -2.17183 0.19241 1.83929 -2.19761 -1.70664 -0.05975 2.18653 0.24456 2.18428 -1.69297 0.24675 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.012894 0.001832 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.672943e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1130.9224745699 31 31 31 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) -0.0360490142 0.000000 1.429788 0.000000 1.407175 2.294130 0.000000 1.412650 2.309868 2.306900 0.000000 2.024733 2.655666 3.159725 2.589407 0.000000 2.679866 3.979560 2.714746 3.185303 2.486701 0.000000 2.757359 3.685630 2.633386 1.900960 4.282609 3.847192 0.000000 3.656327 4.736244 2.932229 4.502131 4.009860 1.954932 4.696010 0.000000 4.937134 5.149939 3.850681 5.119670 6.924427 6.217947 3.983839 5.737389 0.000000 3.548105 4.935465 3.083791 3.742476 3.925667 1.568300 3.593090 1.973981 5.746707 0.000000 3.589461 3.622096 2.651379 3.960397 5.590508 5.283662 3.346932 5.038644 1.561249 5.187071 0.000000 3.507534 4.242312 2.765218 3.146587 5.326035 4.556052 1.538747 4.779448 2.551901 4.018505 2.361383 0.000000 3.383645 3.195798 3.169241 4.795628 3.815103 4.098923 5.756707 3.659716 5.931010 5.080158 4.646746 5.809595 0.000000 2.535709 2.853866 2.673507 3.872562 2.446879 2.740289 5.034184 2.871035 6.208133 3.982928 4.910607 5.430282 1.547977 0.000000 2.601569 1.791163 2.517810 3.279705 4.335540 5.030437 3.817098 5.256250 3.796994 5.588001 2.255108 3.728135 3.584412 3.866538 0.000000 4.030202 3.191156 3.849908 4.394557 5.796516 6.471695 4.544471 6.610920 3.607571 6.855362 2.404437 4.167725 4.914721 5.383856 1.544794 0.000000 4.342852 5.383592 3.095660 4.692883 5.658430 3.758782 3.744763 2.823009 3.693915 2.708300 3.735698 3.029816 5.225210 4.873447 5.124067 5.988362 0.000000 4.029486 4.711942 2.637571 4.561631 5.687312 4.347710 3.722193 3.432677 2.448261 3.759899 2.410985 2.682244 4.584478 4.627756 4.018869 4.702395 1.544334 0.000000 3.585433 4.214642 2.822533 4.792561 4.096547 2.947461 5.236761 1.628380 5.536455 3.434037 4.640819 5.154943 2.235413 2.065392 4.542945 5.886515 3.539474 3.444654 0.000000 3.961524 4.808432 2.758951 4.854982 4.968703 3.258932 4.652646 1.643184 4.492784 2.935758 4.018083 4.213481 3.604998 3.454417 4.738198 5.862791 1.973698 2.107632 1.688166 0.000000 5.121183 6.442064 4.402936 4.838505 6.012620 3.964258 3.642209 3.993270 5.355809 2.470805 5.438292 3.592307 7.021667 6.177140 6.610627 7.493526 2.555693 3.886282 5.324956 4.117886 0.000000 3.824066 5.054601 3.125469 3.472012 5.059419 3.469420 2.125100 3.756390 4.201580 2.382152 4.059723 2.113999 6.075565 5.307452 5.136149 5.978850 2.236497 3.038829 4.766446 3.698950 1.579038 0.000000 1.459943 2.382799 2.306988 2.383045 0.962205 1.872725 3.821438 3.163648 6.141474 3.255440 4.852378 4.668832 3.193813 1.816796 3.834665 5.344183 4.762576 4.765619 3.223196 4.017546 5.365893 4.394584 0.000000 3.465928 4.780399 3.155852 3.927699 3.459667 0.978428 4.199348 1.481316 6.257494 0.980092 5.526943 4.691967 4.536285 3.334506 5.618221 7.004121 3.291860 4.164941 2.916303 2.894879 3.429732 3.288304 2.807187 0.000000 4.008658 4.334520 2.898779 4.243037 5.979658 5.275923 3.222677 4.899192 0.962313 4.886669 0.987485 1.904066 5.182736 5.324978 3.174271 3.349343 3.084066 1.846073 4.747071 3.785074 4.760453 3.497424 5.188969 5.362198 0.000000 3.509633 4.440726 3.029311 2.841918 5.095587 4.272215 0.971071 4.806765 3.514787 3.669731 3.265461 0.975211 6.192586 5.574468 4.287370 4.857648 3.279245 3.340838 5.430661 4.549646 3.128146 1.641676 4.534743 4.419826 2.865022 0.000000 3.294093 3.478947 3.085932 4.673881 3.428691 3.375740 5.634611 2.908611 6.205299 4.408838 4.992807 5.795715 0.962880 0.982209 4.126035 5.554403 4.894579 4.540321 1.620368 3.203513 6.515907 5.722265 2.764679 3.757895 5.391559 6.062108 0.000000 3.423250 2.762342 3.031100 3.989555 5.256346 5.697616 4.124673 5.696500 3.150959 6.055489 1.742252 3.680849 4.132074 4.608239 0.975271 0.961740 5.145929 3.852510 4.952581 4.911641 6.795948 5.330452 4.689661 6.176739 2.729358 4.406193 4.726619 0.000000 4.378651 5.222445 3.011123 4.962698 5.782738 4.085423 4.194410 2.861937 3.372561 3.330295 3.367489 3.337264 4.691168 4.618376 4.771318 5.596688 0.977415 0.979383 3.116649 1.503858 3.532517 3.057636 4.839256 3.703066 2.811518 3.805423 4.472503 4.710327 0.000000 3.990297 4.842468 3.054748 5.006222 4.577183 2.872096 5.141790 1.045459 5.433413 2.899910 4.776998 4.963455 3.227917 2.904848 5.086804 6.363932 2.840776 3.104793 1.008212 1.038239 4.593149 4.271247 3.677159 2.519260 4.672367 5.187401 2.607794 5.413404 2.527610 0.000000 4.238117 5.542597 3.454641 4.102448 5.235558 3.234058 3.042479 3.230727 4.748511 1.833062 4.647085 2.989633 6.079101 5.270179 5.713036 6.665715 1.882687 3.122604 4.461069 3.310485 0.962162 1.001847 4.525830 2.783530 4.052508 2.635117 5.604918 5.931478 2.819808 3.802872 0.000000 BF3H18O9 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1077,-.7667,-.937;2.439,-.992,-.4668;.4028,-.0816,.07;1.1676,.0275,-2.1037;.8048,-2.5274,-1.8897;-1.4153,-1.6203,-1.2325;.3707,1.7329,-1.8383;-2.1658,-1.4082,.5601;.8064,3.3457,1.7783;-2.4181,-.4189,-1.1294;1.4615,2.0068,1.314;.18,2.597,-.5795;1.024,-2.5796,1.9187;.3886,-2.7179,.514;2.8046,.2934,.7258;3.7849,1.4118,1.1437;-2.197,1.398,.8668;-.8858,1.5802,1.6621;-1.0792,-1.8589,1.686;-1.7832,-.3254,1.7354;-3.2429,1.8929,-1.4119;-1.6719,1.8395,-1.2618;.4111,-2.0289,-1.1669;-2.3055,-1.3684,-.9141;.6365,2.5475,1.2684;-.1669,2.4579,-1.4802;.2058,-2.8229,1.4733;2.9156,1.0473,1.3345;-1.777,1.1784,1.7216;-1.9368,-1.34,1.5779;-2.5314,1.405,-.9859; 0.5008550 0.4780607 0.3947785 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= 394 RedAO= T EigKep= 1.24D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99488482799 -1012.99488483 1 1.009875897099e+03 -4.664222881761e+03 1.510465674278e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.90% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.39D+01 1.14D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.76D+00 1.90D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.10D-02 1.51D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.48D-04 9.98D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.52D-07 3.50D-05. 66 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.34D-10 1.09D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.66D-13 3.16D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.45D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 539 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.963 -1.778 94.460 2.619 0.790 89.423 112.191 -2.380 110.156 2.105 2.150 109.923 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9792.100S Wed Mar 13 17:49:53 2024 -24.64490 -24.64195 -24.64016 -19.18283 -19.15038 -19.15016 -19.14622 -19.14564 -19.13923 -19.13640 -19.13631 -19.12503 -6.85631 -1.19983 -1.15498 -1.15467 -1.09029 -1.04496 -1.04051 -1.03856 -1.03176 -1.02855 -1.02234 -1.01554 -1.00968 -0.59497 -0.58340 -0.57335 -0.56458 -0.56207 -0.56062 -0.55605 -0.55278 -0.54374 -0.53885 -0.52868 -0.50351 -0.49709 -0.45977 -0.44289 -0.44059 -0.43666 -0.42706 -0.41963 -0.41489 -0.41055 -0.40837 -0.39626 -0.39034 -0.38468 -0.38247 -0.37030 -0.36586 -0.34925 -0.34568 -0.34500 -0.33879 -0.33756 -0.33564 -0.33311 -0.32304 -0.01994 0.00040 0.00839 0.02027 0.03419 0.05792 0.06127 0.07345 0.08948 0.09443 0.10234 0.11198 0.11577 0.12286 0.12712 0.13371 0.13952 0.14480 0.14830 0.15405 0.15937 0.16376 0.17046 0.17691 0.18215 0.18575 0.19375 0.19931 0.20482 0.20592 0.21318 0.21622 0.21976 0.22130 0.22495 0.23361 0.23653 0.24507 0.24802 0.25528 0.25714 0.26459 0.27240 0.27341 0.28049 0.28349 0.28384 0.29006 0.29245 0.29542 0.29930 0.31112 0.31857 0.32749 0.33447 0.34333 0.34789 0.35540 0.36084 0.37192 0.39088 0.40125 0.42390 0.42672 0.43323 0.44410 0.44949 0.46073 0.46673 0.48344 0.49157 0.49600 0.50294 0.50781 0.52962 0.52986 0.54204 0.55548 0.55953 0.56235 0.56699 0.57594 0.58066 0.58648 0.59807 0.60610 0.61805 0.62877 0.63626 0.64519 0.64796 0.66045 0.66414 0.67782 0.69112 0.76284 0.91486 0.93474 0.94067 0.95129 0.96814 0.98015 0.98467 0.98640 1.00049 1.00502 1.01529 1.02399 1.03153 1.03555 1.04346 1.04722 1.06026 1.06318 1.07432 1.07661 1.09096 1.09515 1.10455 1.12080 1.12502 1.12656 1.13689 1.15503 1.17593 1.20609 1.23212 1.24915 1.25886 1.27333 1.28475 1.28912 1.29459 1.30897 1.32280 1.32805 1.34751 1.35419 1.36575 1.37199 1.38493 1.38849 1.39454 1.40331 1.41574 1.42412 1.43428 1.44122 1.46061 1.47004 1.48309 1.49451 1.50018 1.50932 1.52893 1.53599 1.54519 1.55960 1.56379 1.57067 1.58287 1.59818 1.61352 1.63835 1.64169 1.65100 1.65524 1.67359 1.68656 1.70770 1.71855 1.73534 1.75777 1.76705 1.79320 1.79492 1.81821 1.82740 1.83419 1.86162 1.91017 1.96148 2.02292 2.02749 2.03112 2.03711 2.04676 2.06009 2.12213 2.15581 2.19302 2.19868 2.20617 2.24148 2.27673 2.29213 2.29786 2.30300 2.31119 2.33778 2.35115 2.37783 2.42172 2.42567 2.45004 2.46321 2.47859 2.52842 2.54026 2.57771 2.63835 2.65377 2.66912 2.69316 2.70560 2.70940 2.71621 2.74688 2.77402 2.77866 2.82851 2.83579 2.86868 2.92407 3.04762 3.06284 3.07885 3.09567 3.10158 3.11039 3.11794 3.12211 3.13030 3.13751 3.14571 3.14693 3.15553 3.17583 3.18627 3.19742 3.23169 3.29334 3.29526 3.30129 3.30526 3.31061 3.32464 3.34077 3.34977 3.35345 3.49724 3.52464 3.65605 3.66949 3.68728 3.69492 3.71972 3.72609 3.76904 3.78411 3.81333 3.81464 3.83991 3.85041 3.85443 3.86323 3.87413 3.87890 3.88840 3.89873 3.90188 3.91469 3.92623 3.92762 3.93397 3.94999 3.97324 3.97472 4.10384 4.23329 4.24988 4.37042 4.65405 4.69931 4.96802 4.96858 5.00197 5.00393 5.01393 5.02535 5.04054 5.10467 5.18322 5.32521 5.36475 5.38071 5.39471 5.41479 5.42660 5.47350 5.48165 5.57227 5.63611 5.64298 5.65800 5.66433 5.66735 5.69055 5.70607 5.73677 5.75187 6.34247 6.39152 6.40483 6.42812 6.52577 6.56191 6.61754 6.65650 6.68130 14.56877 49.86715 49.87326 49.88715 49.90333 49.91220 49.93469 49.93940 49.95041 49.98446 66.84748 66.85645 66.87855 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 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.770684 -0.391498 -0.344563 -0.358011 0.288297 0.327092 0.270272 0.441422 0.302429 0.364150 0.431940 0.348627 0.277736 0.359583 0.305272 0.273897 0.340527 0.393454 0.505283 0.509486 0.307443 0.430459 -0.757044 -0.600584 -0.776874 -0.588802 -0.640598 -0.612802 -0.650526 -0.724244 -0.802505 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.770684 -0.391498 -0.344563 -0.358011 -0.468747 0.090657 -0.042504 0.030097 -0.003279 -0.033634 0.083455 0.731946 -0.064603 0.00000 5.37939763e-01 7.35221800e-01 3.40369058e-01 9.49634320e+01 -1.77765445e+00 9.44600479e+01 2.61918759e+00 7.89834530e-01 8.94225670e+01 -0.9491 -0.0004 -0.0003 0.0005 2.4969 6.6635 23.9092 35.3030 58.4989 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 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8986 35.2994 58.4964 69.7409 78.9616 86.7681 90.0841 99.6565 112.4778 121.6029 143.2250 145.7475 158.8642 173.8049 180.2367 181.7217 200.6315 204.8771 226.4383 234.3640 273.5359 291.0438 312.7575 318.7969 331.8368 340.0084 345.8601 360.3150 374.9809 388.5213 395.5811 441.7435 470.4756 478.3853 483.1433 497.9307 511.8608 526.7995 559.6060 587.4154 635.6771 655.8853 691.4030 712.1733 735.5365 748.2264 769.3158 778.5193 811.0490 859.7756 868.6487 949.2944 967.2411 983.8173 1007.8117 1039.3630 1059.2838 1102.0309 1168.4355 1396.3063 1644.0916 1650.8220 1663.7905 1675.1709 1694.5397 1700.3258 1742.2173 1767.0955 1876.0937 2337.4308 2591.5990 3045.2024 3103.3741 3383.2297 3487.8141 3524.9502 3552.0296 3572.3557 3599.9654 3630.7149 3634.5073 3725.9072 3865.7033 3869.1877 3873.7307 3874.4535 3884.7385 5.3493 9.4426 5.4978 6.5661 6.7556 7.6123 7.8102 6.7829 6.0777 7.3547 6.5504 5.5966 4.5859 5.9075 5.9456 5.3088 5.0191 6.1062 5.4418 1.1907 4.9292 5.1584 3.3022 1.7383 1.4354 1.6867 3.0920 6.1729 1.1800 1.1033 6.6286 1.7415 1.1347 1.3795 1.9264 1.7134 4.8718 2.8979 1.1407 1.0685 1.0596 1.0871 1.0810 1.0557 1.0824 4.5253 1.0906 1.0948 1.2497 1.0655 1.1236 1.0925 1.7006 1.1289 5.6050 1.0436 9.5163 1.0511 2.1052 1.1049 1.0820 1.0739 1.0748 1.0735 1.0673 1.0704 1.0652 1.0284 1.0469 1.1262 1.0724 1.0570 1.0695 1.0646 1.0629 1.0537 1.0584 1.0726 1.0723 1.0596 1.0587 1.0728 1.0654 1.0673 1.0668 1.0658 1.0696 0.0018 0.0069 0.0111 0.0188 0.0248 0.0338 0.0373 0.0397 0.0453 0.0641 0.0792 0.0700 0.0682 0.1051 0.1138 0.1033 0.1190 0.1510 0.1644 0.0385 0.2173 0.2574 0.1903 0.1041 0.0931 0.1149 0.2179 0.4722 0.0978 0.0981 0.6111 0.2002 0.1480 0.1860 0.2649 0.2503 0.7520 0.4738 0.2105 0.2172 0.2523 0.2755 0.3045 0.3155 0.3450 1.4927 0.3803 0.3910 0.4844 0.4640 0.4995 0.5800 0.9374 0.6438 3.3541 0.6642 6.2914 0.7521 1.6934 1.2692 1.7232 1.7243 1.7529 1.7749 1.8057 1.8233 1.9050 1.8921 2.1711 3.6253 4.2437 5.7748 6.0686 7.1794 7.6179 7.7139 7.8676 8.0646 8.1875 8.2299 8.2399 8.7745 9.3806 9.4139 9.4315 9.4268 9.5107 2.0097 2.1261 1.7161 4.7630 2.1117 2.9347 1.1266 1.9613 1.0386 3.0272 3.8631 2.9347 4.2590 1.6253 2.7296 4.6524 12.4267 10.9924 15.8346 73.2180 17.3009 71.5389 45.1862 87.5747 8.6127 36.9210 52.9922 20.9860 81.0763 32.7841 57.3041 9.4675 78.0452 36.6972 41.3338 43.1184 10.4422 16.3703 98.8053 19.2835 10.3123 97.2811 84.5720 45.5576 102.6270 34.1070 183.6243 221.9094 65.0628 54.4396 127.7262 242.0867 193.0440 297.8576 297.0451 5.8479 410.4274 129.7952 283.0971 351.2002 57.6364 115.5776 19.6978 115.2542 25.5889 19.0630 72.1483 34.6125 120.1253 1903.2544 2036.3384 784.9661 1265.0213 971.9778 598.2009 378.6008 482.5347 489.6594 513.8729 177.8091 909.8252 440.9609 88.1764 50.6608 54.9124 70.0707 99.0980 -0.02 0.02 -0.08 -0.01 0.05 -0.09 -0.01 0.04 -0.09 -0.05 -0.02 -0.11 -0.02 -0.02 -0.01 -0.00 -0.03 0.04 -0.01 0.01 -0.07 0.05 0.01 0.06 0.03 0.01 -0.05 0.00 -0.03 0.04 -0.04 -0.07 0.08 0.02 -0.03 -0.04 0.15 0.24 -0.01 0.10 0.08 0.03 -0.11 -0.13 0.12 -0.05 -0.37 0.61 -0.01 0.02 -0.02 -0.02 0.06 -0.01 0.10 0.08 0.04 0.04 0.05 0.02 0.01 -0.03 -0.02 0.00 -0.02 -0.02 -0.00 -0.00 -0.02 0.00 -0.02 0.06 0.01 -0.01 -0.02 0.00 0.00 -0.03 0.15 0.14 0.05 -0.16 -0.26 0.29 -0.01 0.04 -0.01 0.08 0.04 0.05 0.01 -0.02 -0.01 -0.03 0.01 0.01 -0.15 -0.19 0.30 -0.14 0.05 -0.11 0.33 0.05 0.06 -0.14 0.17 -0.25 -0.11 0.03 0.03 0.00 -0.02 -0.08 0.05 -0.01 0.08 -0.01 0.09 -0.14 -0.12 -0.00 0.12 -0.02 0.06 -0.08 -0.04 -0.00 -0.11 0.22 0.01 -0.30 0.02 -0.05 -0.19 -0.10 -0.06 0.11 -0.07 -0.03 -0.04 0.02 -0.02 0.06 0.04 0.04 0.01 0.16 0.01 -0.02 0.13 -0.01 0.05 -0.04 0.01 0.09 -0.04 -0.05 0.00 -0.12 0.10 -0.19 -0.09 -0.00 0.10 -0.01 0.07 -0.11 -0.04 -0.05 -0.10 0.15 -0.01 -0.17 -0.07 0.01 0.02 0.05 0.00 0.05 0.14 -0.01 0.06 -0.04 -0.01 0.06 -0.06 -0.03 -0.04 -0.08 -0.05 0.03 -0.08 0.01 -0.07 0.01 -0.04 -0.04 -0.06 -0.03 -0.02 -0.04 -0.06 -0.01 0.15 0.05 0.11 -0.01 -0.04 -0.00 -0.05 -0.14 0.26 0.01 -0.02 -0.01 -0.03 -0.08 0.11 0.08 -0.01 0.15 0.17 0.51 -0.01 0.09 0.08 0.08 0.02 0.02 -0.13 -0.02 0.12 -0.30 -0.04 -0.03 -0.06 -0.10 -0.04 0.06 0.04 0.05 0.01 -0.09 -0.02 -0.01 0.15 0.02 -0.11 0.13 0.00 -0.01 -0.07 -0.02 -0.03 -0.03 -0.03 -0.01 -0.06 -0.11 0.21 0.15 0.05 0.11 0.18 0.23 0.11 0.04 0.04 -0.16 -0.12 -0.03 -0.02 -0.02 -0.03 -0.00 0.11 0.00 -0.08 -0.09 -0.01 -0.02 -0.08 0.13 0.03 -0.17 -0.00 -0.09 -0.12 -0.08 -0.08 0.03 -0.05 0.01 -0.01 -0.10 0.06 0.19 0.07 -0.00 0.04 -0.03 0.07 -0.10 0.17 0.02 0.11 -0.02 0.07 -0.02 0.18 0.07 0.16 0.11 -0.02 -0.01 -0.43 -0.01 -0.01 -0.12 -0.06 -0.16 0.12 0.04 -0.11 0.08 0.01 0.13 -0.06 0.01 0.05 0.01 0.09 0.04 -0.08 0.04 0.10 -0.04 0.06 0.25 -0.02 -0.01 0.25 0.00 0.00 0.02 -0.08 0.03 0.01 -0.03 0.07 -0.04 0.15 0.03 0.21 0.10 -0.04 -0.05 -0.21 -0.07 -0.12 0.12 0.03 0.07 -0.04 0.04 0.07 -0.04 0.06 0.25 -0.01 -0.00 0.05 -0.06 -0.04 0.04 0.00 0.03 0.01 0.02 -0.12 0.07 -0.17 -0.10 0.07 -0.14 0.10 0.05 0.17 -0.12 -0.04 -0.14 -0.09 0.00 0.02 -0.11 -0.14 0.04 -0.12 0.07 0.20 -0.02 -0.09 0.03 -0.03 0.04 -0.11 -0.09 -0.03 0.21 0.09 0.04 0.02 0.07 -0.05 0.07 -0.01 -0.08 0.08 0.05 -0.05 0.01 0.23 -0.01 -0.09 0.16 -0.06 -0.07 -0.07 -0.06 -0.08 0.01 -0.04 0.24 0.32 -0.03 0.12 0.15 0.07 -0.09 0.06 0.05 0.18 -0.13 -0.12 -0.01 -0.05 0.02 -0.10 -0.08 0.02 0.07 0.08 -0.09 0.07 -0.01 -0.01 -0.09 0.19 -0.06 -0.07 -0.10 -0.03 0.21 0.27 0.12 0.03 -0.10 0.11 -0.04 -0.10 0.17 0.12 -0.13 0.18 -0.03 -0.14 -0.05 0.01 -0.04 0.03 -0.02 0.22 0.07 -0.05 0.01 -0.08 0.04 0.19 -0.11 -0.07 0.12 -0.00 -0.05 0.16 -0.14 -0.07 0.07 -0.00 -0.11 0.04 -0.16 -0.33 -0.03 -0.16 0.09 -0.08 -0.03 0.01 -0.03 -0.10 0.09 -0.07 -0.10 0.02 0.03 -0.14 0.08 0.10 -0.10 0.06 0.17 -0.11 0.08 0.17 0.06 -0.10 -0.08 0.05 -0.10 0.00 0.02 0.07 -0.04 0.02 -0.03 0.21 -0.15 -0.07 0.13 0.04 -0.08 0.02 -0.21 -0.03 -0.10 -0.07 0.03 -0.05 -0.14 0.07 0.06 -0.10 0.07 0.21 0.03 -0.07 -0.01 -0.03 0.11 -0.03 -0.06 0.18 0.11 -0.14 0.18 -0.16 0.06 -0.01 -0.10 0.08 0.02 0.09 -0.01 -0.12 0.02 -0.04 0.02 -0.11 -0.16 -0.08 -0.02 0.13 -0.09 -0.05 -0.03 -0.15 -0.03 0.21 -0.05 -0.01 0.02 -0.09 -0.03 -0.19 0.11 0.11 -0.07 0.14 0.04 0.21 0.02 0.05 0.23 0.01 0.03 0.11 -0.05 0.04 0.15 -0.18 0.01 -0.22 -0.07 0.01 -0.12 -0.06 -0.01 -0.00 -0.13 0.14 0.00 -0.13 0.05 0.03 0.06 0.04 -0.04 -0.16 -0.04 0.18 -0.10 -0.04 -0.04 -0.03 -0.02 -0.14 0.10 0.02 0.26 -0.01 0.09 0.11 -0.08 0.04 -0.21 -0.05 -0.01 0.02 -0.15 0.08 0.00 -0.08 -0.05 -0.01 0.03 0.05 -0.11 -0.10 -0.11 0.02 -0.08 -0.05 0.17 -0.11 -0.05 0.06 -0.07 -0.11 -0.07 -0.10 0.20 0.11 0.15 -0.10 0.10 0.10 0.14 0.04 -0.08 -0.14 0.08 0.08 0.15 -0.05 -0.07 0.19 -0.01 -0.12 -0.05 -0.02 -0.07 -0.05 -0.06 0.03 0.01 -0.02 0.03 -0.08 -0.02 0.21 0.06 0.01 0.25 0.04 0.08 0.20 -0.07 0.09 0.22 -0.08 -0.11 -0.09 0.01 -0.12 -0.08 0.10 0.10 -0.12 -0.07 0.07 -0.06 -0.10 0.08 0.09 0.17 -0.09 -0.12 0.21 -0.04 -0.00 -0.05 -0.00 0.04 -0.00 0.02 0.24 0.05 0.11 0.22 -0.10 -0.13 -0.08 0.05 0.01 -0.02 -0.02 0.02 -0.10 -0.07 0.05 -0.10 0.07 0.01 0.10 0.06 0.02 0.01 -0.09 0.04 -0.16 -0.02 0.08 0.08 0.04 -0.10 -0.01 -0.08 0.05 0.20 -0.11 0.08 -0.14 -0.06 -0.01 0.15 -0.07 0.03 0.14 0.00 -0.11 0.40 -0.02 -0.08 0.08 0.01 -0.13 -0.02 -0.07 -0.06 -0.14 0.11 0.10 0.02 0.11 0.06 0.01 0.15 -0.16 0.01 -0.03 -0.10 -0.01 -0.01 0.15 -0.19 0.18 0.15 -0.13 0.12 -0.02 0.01 -0.11 0.02 -0.15 -0.07 0.01 0.19 -0.08 0.02 0.06 0.02 -0.07 0.17 0.02 -0.16 -0.02 -0.07 0.06 0.01 0.14 -0.16 0.01 -0.06 0.17 -0.17 0.15 0.01 0.01 -0.00 0.00 -0.11 -0.04 0.17 0.20 -0.02 0.03 -0.11 -0.08 -0.24 -0.02 0.15 -0.15 0.02 -0.05 0.02 -0.05 0.16 -0.06 -0.09 -0.07 0.01 0.24 0.19 -0.22 -0.05 -0.07 0.06 0.28 0.13 -0.01 0.03 0.12 -0.01 -0.01 0.08 0.04 0.03 0.04 -0.13 0.06 0.04 0.01 -0.10 0.11 0.14 -0.07 -0.09 0.13 -0.02 -0.05 0.01 -0.13 -0.09 0.10 -0.09 -0.12 -0.05 0.06 0.01 -0.05 -0.05 0.00 -0.15 0.07 0.14 -0.19 -0.05 -0.08 0.06 0.26 0.15 -0.01 -0.06 0.13 0.03 -0.04 0.04 -0.08 0.06 0.02 0.17 -0.11 -0.11 0.03 -0.08 -0.10 -0.07 -0.03 -0.05 -0.05 0.07 0.06 -0.05 -0.03 -0.01 0.06 0.18 0.05 -0.04 0.01 0.01 -0.16 0.08 0.11 0.01 -0.06 -0.10 0.04 -0.02 -0.14 0.14 0.07 -0.19 0.04 -0.10 -0.08 0.00 -0.07 -0.12 -0.11 -0.17 -0.04 0.03 -0.07 -0.11 0.07 -0.33 0.09 0.09 -0.05 0.04 0.07 -0.07 -0.01 -0.00 0.02 -0.09 -0.11 0.11 0.16 -0.14 0.14 0.18 0.13 0.10 -0.10 0.06 0.10 -0.08 0.12 -0.15 0.05 0.10 -0.14 0.04 -0.13 0.10 0.11 -0.01 -0.08 -0.14 -0.08 -0.12 -0.01 0.04 -0.03 -0.12 0.05 -0.13 0.03 0.04 -0.05 -0.03 -0.14 0.13 0.19 0.16 0.11 -0.19 0.11 -0.13 0.08 -0.00 0.00 -0.02 -0.03 -0.08 0.05 -0.02 0.09 -0.09 0.07 -0.04 -0.04 -0.03 -0.04 0.06 0.28 0.01 0.07 -0.10 0.36 0.03 0.11 0.00 -0.08 0.11 -0.06 0.04 0.23 0.00 -0.01 -0.01 -0.06 -0.12 -0.12 0.24 0.09 -0.03 -0.20 0.23 0.04 -0.06 0.18 -0.08 -0.14 -0.09 -0.07 -0.15 -0.11 -0.03 -0.01 0.03 0.00 -0.00 -0.03 -0.06 -0.05 0.10 -0.01 -0.05 0.02 -0.12 -0.13 -0.05 -0.12 0.12 0.01 -0.02 -0.00 0.04 0.26 0.01 0.02 0.03 0.01 -0.05 -0.12 0.31 0.08 -0.02 -0.11 0.16 -0.08 -0.12 -0.12 0.01 -0.00 0.01 -0.02 -0.03 -0.02 -0.05 -0.02 -0.04 -0.03 0.00 -0.01 -0.04 -0.02 -0.02 -0.01 0.01 0.00 -0.04 -0.01 -0.02 -0.11 0.04 -0.07 0.12 0.15 0.04 0.02 -0.12 0.08 0.04 0.02 -0.14 0.13 0.26 -0.26 0.13 0.20 0.10 0.07 0.15 0.00 0.01 -0.12 0.09 0.03 0.11 -0.07 0.01 -0.03 -0.04 0.07 0.04 0.03 0.17 -0.08 0.11 -0.14 0.02 0.14 -0.17 0.03 0.14 -0.05 -0.10 -0.02 -0.11 -0.21 0.10 0.07 -0.18 -0.32 0.06 -0.08 -0.01 -0.06 0.02 -0.02 0.13 0.18 0.07 0.08 0.15 -0.07 0.00 -0.14 0.09 0.05 -0.01 -0.03 0.11 0.02 0.05 -0.15 0.02 0.14 -0.07 -0.14 -0.04 0.01 -0.09 -0.13 -0.04 0.05 0.00 -0.04 0.05 -0.01 -0.05 0.01 0.01 -0.01 0.12 0.03 -0.02 0.10 -0.07 0.11 0.14 0.00 0.02 -0.25 -0.05 0.04 0.09 -0.08 -0.09 -0.15 0.28 0.09 0.15 0.02 -0.00 -0.06 0.08 -0.02 -0.11 -0.14 -0.04 0.03 0.15 0.02 -0.04 0.15 -0.13 -0.03 -0.10 -0.16 -0.02 -0.07 0.19 0.05 0.14 0.29 -0.04 0.00 -0.11 -0.03 0.05 0.07 0.01 0.01 -0.02 -0.14 -0.21 -0.02 -0.10 -0.13 -0.02 0.07 -0.05 0.12 0.14 0.01 -0.03 -0.08 0.16 0.00 -0.21 -0.13 -0.01 -0.03 0.13 -0.15 -0.04 -0.09 0.28 -0.03 0.07 -0.05 0.03 -0.03 -0.03 -0.08 -0.12 0.03 0.03 0.03 0.06 0.12 0.06 -0.01 0.04 0.00 0.04 -0.02 0.01 0.14 -0.03 0.13 -0.25 0.07 -0.06 0.04 0.06 0.15 -0.05 0.04 0.01 0.08 -0.06 -0.35 -0.13 0.14 0.05 0.01 -0.17 -0.20 0.01 -0.13 0.29 -0.02 0.01 -0.00 0.04 0.06 -0.05 -0.07 -0.07 -0.16 -0.15 -0.05 0.03 -0.01 0.02 0.11 0.05 -0.01 -0.01 0.05 -0.02 -0.08 0.05 -0.02 0.02 0.12 -0.07 -0.22 0.10 -0.07 0.05 0.10 -0.01 0.09 -0.21 0.11 0.00 0.01 -0.13 -0.22 0.01 -0.01 0.26 0.00 0.02 -0.05 -0.19 -0.06 -0.14 0.05 0.01 0.07 0.04 -0.01 -0.02 0.05 -0.08 -0.10 0.03 -0.06 0.01 0.03 -0.05 0.02 0.05 -0.04 0.01 -0.01 -0.11 -0.01 0.04 -0.11 0.08 -0.13 0.02 -0.03 -0.06 0.22 -0.12 -0.04 0.06 -0.02 -0.08 -0.11 0.23 -0.03 0.09 0.01 -0.03 -0.01 0.04 -0.10 0.21 -0.14 -0.03 0.23 -0.18 -0.06 0.06 -0.16 0.06 0.05 0.09 0.03 0.10 0.02 0.03 0.08 0.29 0.12 0.01 0.13 0.03 -0.04 -0.11 0.05 -0.07 0.07 -0.08 -0.24 -0.26 -0.11 -0.00 -0.14 0.02 -0.08 0.05 -0.10 0.07 0.00 -0.05 -0.03 0.10 -0.08 0.22 -0.15 -0.02 0.10 -0.14 0.06 0.05 0.08 0.11 0.03 0.22 0.01 -0.02 -0.02 -0.05 -0.10 -0.17 -0.02 -0.03 -0.04 -0.04 -0.09 -0.05 0.05 -0.01 -0.00 -0.04 -0.02 -0.04 -0.21 0.03 -0.12 0.10 0.02 0.03 -0.03 0.06 0.06 0.03 0.06 -0.04 -0.28 -0.13 -0.16 0.09 0.03 -0.01 -0.01 -0.06 -0.01 -0.00 -0.11 0.19 0.04 0.00 -0.02 -0.04 -0.03 0.03 -0.04 0.15 0.31 -0.16 0.42 -0.22 0.07 0.00 -0.01 0.17 -0.07 -0.16 -0.04 0.06 0.03 0.04 0.09 -0.03 0.04 -0.08 -0.00 0.04 -0.00 0.06 -0.12 0.02 -0.06 0.09 0.03 0.00 -0.08 -0.18 -0.15 -0.01 0.02 0.16 0.01 0.01 0.03 0.02 0.22 0.21 0.14 0.01 -0.05 -0.01 0.08 -0.02 0.05 -0.05 0.02 0.04 -0.03 -0.10 0.05 0.01 -0.08 -0.02 -0.11 -0.08 0.11 0.10 -0.03 0.06 -0.01 -0.13 -0.31 0.00 -0.08 0.01 0.08 -0.02 -0.04 0.00 -0.06 0.01 0.06 -0.04 -0.21 0.06 0.05 -0.00 0.04 0.02 -0.02 0.06 -0.01 -0.04 -0.17 0.44 0.15 -0.16 0.36 0.02 0.05 0.09 0.02 0.10 -0.08 -0.06 0.04 0.10 -0.06 0.03 0.08 -0.03 -0.03 0.03 -0.00 -0.02 -0.01 0.04 0.00 -0.09 0.03 -0.03 -0.01 0.04 -0.00 -0.14 -0.26 0.03 0.02 0.00 0.04 -0.01 -0.01 0.06 -0.02 0.02 -0.17 0.33 0.08 0.04 0.09 -0.05 0.03 0.09 0.01 -0.01 -0.05 0.01 -0.01 -0.05 0.01 -0.03 0.01 0.01 -0.00 0.02 -0.00 -0.00 -0.02 0.00 -0.02 0.00 0.06 -0.05 0.05 -0.12 0.16 -0.04 -0.11 0.05 -0.02 -0.01 0.07 -0.02 -0.03 -0.10 0.27 0.10 0.33 0.15 -0.03 -0.02 0.03 -0.12 0.14 -0.09 0.03 0.01 -0.04 -0.00 -0.01 -0.02 0.00 -0.05 0.02 -0.00 -0.01 -0.10 0.06 -0.12 -0.31 -0.05 0.01 -0.13 -0.01 0.03 -0.02 -0.00 0.05 -0.04 0.07 -0.33 0.25 0.13 -0.10 0.08 0.03 -0.03 0.02 -0.06 0.28 0.02 -0.01 0.02 0.07 -0.18 0.01 -0.05 0.02 -0.00 -0.02 0.03 -0.03 -0.00 -0.05 -0.01 -0.22 -0.00 0.03 -0.01 0.20 -0.22 0.17 -0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.00 0.02 -0.00 0.01 0.02 0.01 -0.11 0.03 -0.07 0.01 0.00 -0.00 -0.00 0.07 -0.02 -0.01 -0.03 0.02 -0.01 0.09 -0.04 -0.05 -0.05 0.01 0.22 0.14 -0.21 0.34 -0.28 0.80 0.02 -0.00 -0.01 0.03 -0.01 -0.01 -0.00 0.01 0.00 0.02 0.03 -0.01 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.06 -0.03 0.01 -0.01 0.01 0.02 -0.01 -0.03 0.01 0.03 0.04 -0.04 0.02 -0.00 -0.01 0.01 0.03 0.00 0.01 -0.00 -0.00 0.02 -0.01 0.02 0.03 0.05 0.03 0.05 -0.01 0.04 0.00 -0.07 -0.02 -0.18 0.13 -0.18 0.01 -0.01 0.12 -0.01 0.05 -0.12 -0.14 0.01 -0.14 0.23 -0.14 0.09 -0.05 -0.04 0.04 0.23 -0.12 0.01 0.06 -0.00 -0.08 0.17 0.22 -0.20 0.05 -0.19 -0.06 -0.02 0.15 -0.07 -0.08 0.11 0.31 -0.02 0.15 -0.03 0.00 0.00 -0.02 -0.23 0.02 -0.01 -0.18 -0.02 -0.04 -0.04 0.01 0.07 -0.04 -0.01 0.01 -0.02 0.01 -0.01 -0.03 -0.03 0.07 0.23 -0.11 0.04 0.00 0.04 -0.06 0.19 -0.14 -0.04 -0.16 0.13 -0.01 -0.06 0.12 -0.02 -0.21 0.00 -0.06 -0.03 -0.00 0.04 -0.02 0.00 -0.02 -0.02 -0.04 -0.03 -0.00 -0.02 -0.01 0.01 0.04 0.00 0.01 -0.06 0.06 0.00 0.05 -0.11 -0.06 0.02 -0.14 0.15 -0.07 0.09 0.32 -0.03 -0.09 0.01 0.04 0.00 0.26 -0.10 0.03 0.04 -0.10 -0.06 -0.20 -0.08 0.17 -0.09 0.12 0.07 -0.01 0.19 -0.05 -0.07 0.14 0.34 -0.05 -0.13 -0.05 -0.12 -0.04 0.06 0.29 -0.08 -0.02 0.11 -0.09 0.05 -0.03 -0.03 0.06 -0.02 -0.00 -0.02 -0.04 0.01 -0.02 0.03 0.04 -0.05 0.25 -0.10 0.05 -0.02 0.01 -0.06 -0.20 0.12 0.05 -0.15 0.16 0.01 -0.11 -0.07 0.00 0.23 -0.09 0.04 0.01 -0.03 -0.00 0.00 0.01 0.00 0.01 0.08 0.02 0.02 -0.03 0.04 0.02 -0.05 -0.03 -0.21 0.17 -0.23 0.03 0.13 0.02 0.22 0.04 0.05 0.03 -0.00 -0.03 -0.08 -0.09 0.16 -0.07 0.05 0.07 -0.06 -0.02 -0.01 0.17 0.11 -0.01 -0.12 0.47 -0.14 -0.18 -0.17 -0.00 0.03 -0.01 -0.05 -0.03 0.05 -0.07 -0.16 -0.01 0.03 -0.03 0.05 -0.19 0.06 -0.08 -0.06 0.07 -0.05 -0.02 -0.15 -0.20 -0.03 -0.19 -0.15 0.09 -0.03 0.03 -0.04 0.01 0.05 0.02 -0.03 0.02 -0.04 0.22 0.06 -0.01 -0.07 -0.01 0.04 0.02 -0.04 -0.01 -0.00 0.01 -0.06 0.07 -0.03 -0.03 -0.18 -0.13 0.10 0.01 -0.00 0.00 0.00 0.07 0.05 0.05 -0.01 0.04 -0.00 -0.06 -0.04 -0.20 0.19 -0.27 0.03 0.04 0.01 -0.09 0.05 -0.11 0.00 0.03 0.05 0.13 0.18 -0.30 -0.04 -0.03 -0.06 -0.02 -0.01 0.03 -0.07 -0.14 0.03 -0.06 0.51 -0.22 -0.22 -0.24 -0.02 -0.05 -0.03 0.00 -0.05 0.02 -0.17 0.14 -0.08 -0.07 -0.03 0.05 0.18 0.01 -0.03 -0.01 0.06 0.03 0.03 0.02 0.17 0.20 0.05 0.05 -0.07 -0.01 0.02 -0.05 0.01 -0.02 -0.03 -0.01 0.00 0.03 -0.08 -0.00 0.01 -0.04 -0.04 0.04 0.01 -0.03 -0.00 -0.00 -0.03 0.02 0.04 0.02 0.03 0.07 0.03 -0.05 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.01 -0.00 -0.08 0.18 0.02 -0.04 -0.03 -0.12 -0.34 0.56 0.02 -0.03 0.06 -0.04 -0.06 -0.09 -0.05 0.25 -0.04 -0.08 0.37 -0.12 -0.13 -0.10 -0.02 0.12 0.02 -0.05 -0.05 0.14 0.06 -0.14 0.07 0.08 0.02 -0.01 -0.17 0.04 -0.07 -0.04 0.03 -0.07 -0.01 0.15 -0.03 -0.25 0.11 0.02 0.06 -0.00 -0.00 0.00 0.00 -0.04 0.03 0.01 0.02 -0.04 -0.06 -0.04 0.01 -0.04 -0.02 0.01 -0.00 -0.01 0.01 0.00 0.05 0.01 0.04 -0.05 -0.03 0.06 0.07 0.00 -0.00 0.01 -0.00 0.00 -0.05 -0.06 -0.05 0.03 -0.05 0.02 0.07 0.04 0.24 -0.23 0.33 -0.02 -0.01 -0.02 -0.01 0.01 -0.06 0.01 0.00 -0.05 0.14 0.15 -0.30 -0.03 -0.01 0.01 -0.05 -0.06 0.04 0.01 -0.13 0.03 -0.07 0.54 -0.20 -0.18 -0.05 -0.05 0.09 0.03 -0.04 -0.10 0.20 -0.05 0.12 0.00 -0.09 -0.01 0.14 0.09 -0.02 -0.11 -0.03 0.05 -0.08 0.01 -0.07 0.11 0.23 -0.04 0.01 -0.03 0.02 -0.03 0.07 0.01 0.00 0.04 -0.02 -0.02 0.02 0.03 0.00 -0.00 -0.01 -0.06 -0.01 -0.00 0.00 0.02 0.02 0.06 -0.03 0.00 -0.04 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.06 -0.01 0.01 0.07 -0.04 -0.04 0.04 0.02 0.21 -0.09 0.12 -0.03 -0.03 -0.13 0.04 -0.06 0.11 -0.02 0.08 0.22 0.06 -0.10 0.17 0.07 0.04 -0.14 0.03 -0.02 -0.07 0.04 0.13 -0.02 0.13 0.32 -0.35 -0.26 -0.17 -0.05 0.04 0.02 -0.00 -0.04 0.09 0.02 -0.14 -0.11 0.09 -0.05 -0.14 -0.03 -0.07 0.11 0.16 -0.01 0.24 0.07 -0.01 -0.18 -0.23 -0.04 -0.03 0.03 0.05 -0.03 -0.01 -0.01 0.03 -0.14 0.06 0.03 -0.03 0.04 -0.00 -0.00 0.05 -0.09 0.02 -0.01 0.02 0.01 -0.05 -0.15 0.04 -0.03 0.16 0.15 -0.04 -0.04 -0.01 -0.01 -0.00 0.02 0.07 0.14 -0.19 -0.16 -0.17 0.04 0.25 -0.06 0.02 -0.42 -0.13 0.21 0.13 0.09 0.08 0.05 0.05 0.04 -0.00 0.05 0.08 0.06 -0.11 0.20 -0.02 -0.02 -0.12 -0.06 -0.08 -0.04 -0.05 0.11 -0.01 0.13 -0.10 -0.15 -0.12 0.12 -0.06 0.20 0.07 -0.13 -0.12 0.29 0.05 0.03 -0.11 -0.01 -0.01 -0.07 0.04 -0.02 0.08 0.07 -0.00 0.11 0.04 0.02 0.10 0.11 0.02 -0.02 -0.03 -0.23 0.06 0.19 0.04 0.01 -0.08 0.01 0.04 -0.02 -0.04 -0.00 0.01 0.04 -0.00 -0.04 0.01 -0.02 0.01 -0.01 -0.07 0.03 -0.01 0.08 0.06 0.02 -0.01 -0.03 0.00 -0.01 0.00 0.00 -0.02 0.02 0.01 0.01 -0.01 -0.03 -0.00 0.00 -0.01 0.05 -0.07 0.02 0.09 -0.01 0.06 -0.05 0.14 0.01 0.05 -0.01 0.08 -0.19 0.28 -0.15 -0.03 -0.11 -0.09 -0.12 -0.12 -0.03 0.15 -0.00 0.01 -0.12 0.06 0.06 0.01 0.01 0.19 0.02 -0.06 -0.06 0.19 0.12 0.15 -0.13 -0.09 -0.00 -0.01 0.09 -0.01 0.00 -0.00 -0.01 -0.01 0.05 -0.06 0.44 0.59 -0.02 -0.04 -0.05 0.02 -0.00 -0.02 0.01 0.02 0.01 -0.00 0.02 -0.03 0.02 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.02 -0.01 0.00 0.00 -0.01 -0.05 -0.05 -0.00 -0.00 0.01 0.00 -0.01 0.01 -0.00 0.01 -0.00 -0.02 -0.02 -0.00 -0.06 0.08 -0.11 -0.00 -0.03 0.03 -0.01 -0.04 0.06 -0.03 -0.02 0.01 0.41 0.06 -0.18 0.07 0.02 0.05 -0.19 -0.25 -0.07 -0.04 0.03 0.01 -0.01 -0.13 0.09 0.08 0.01 0.02 0.39 0.06 -0.18 -0.18 0.48 0.16 0.01 0.05 0.01 -0.04 0.13 0.08 -0.01 0.00 -0.01 0.02 0.00 -0.03 -0.00 -0.22 -0.25 -0.01 0.03 0.00 0.00 0.00 -0.02 -0.01 -0.00 -0.01 -0.02 0.02 0.02 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.03 0.01 0.03 -0.02 -0.02 -0.01 -0.00 0.00 0.00 0.02 0.02 0.01 -0.01 0.01 0.02 -0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.01 0.03 0.02 -0.04 0.04 -0.03 -0.09 0.24 0.01 -0.01 0.02 0.06 0.20 -0.37 0.10 0.03 -0.04 -0.04 -0.07 0.14 0.03 -0.01 -0.02 0.00 0.03 -0.01 -0.07 0.16 -0.04 -0.03 -0.05 -0.02 0.01 -0.01 0.02 -0.02 0.02 -0.01 -0.09 -0.14 0.07 -0.08 -0.23 0.09 -0.07 0.19 -0.18 0.05 0.25 -0.22 0.03 0.05 -0.04 0.02 -0.00 0.01 0.01 -0.02 0.02 0.01 -0.03 0.33 0.04 0.02 -0.00 0.00 0.00 -0.01 -0.04 0.03 -0.02 -0.01 0.00 0.00 -0.05 -0.31 0.02 0.04 0.25 -0.31 -0.01 0.03 -0.02 -0.03 0.03 -0.04 -0.07 0.03 0.05 0.06 -0.05 0.08 0.02 -0.03 -0.09 0.56 -0.37 0.55 -0.10 -0.12 -0.18 0.02 0.05 -0.08 0.07 0.01 -0.03 0.04 -0.05 0.07 0.05 -0.00 -0.02 -0.05 -0.06 -0.01 0.03 -0.02 -0.00 -0.01 0.02 0.02 -0.06 0.26 0.02 0.08 0.03 -0.07 -0.03 0.10 0.05 -0.00 -0.02 -0.00 -0.01 0.01 0.00 -0.04 -0.02 0.08 0.01 0.01 0.01 -0.01 0.02 0.03 -0.00 0.01 -0.00 -0.04 0.05 -0.06 0.01 0.00 0.02 -0.00 0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.02 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.02 -0.02 0.00 0.04 0.01 0.02 -0.01 -0.02 0.00 0.01 0.01 -0.02 -0.09 0.06 -0.03 -0.08 -0.01 0.06 -0.20 0.43 0.01 -0.02 -0.01 0.30 -0.05 -0.06 0.11 0.02 0.03 -0.05 -0.09 -0.24 -0.22 0.31 0.03 0.03 0.00 -0.05 -0.06 0.01 -0.01 -0.15 -0.10 0.20 0.13 -0.28 -0.03 0.18 0.00 -0.10 -0.01 0.05 0.21 0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.19 -0.23 0.05 -0.11 0.14 -0.15 -0.04 -0.01 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.00 0.02 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.01 0.02 -0.04 -0.03 -0.03 0.03 0.00 -0.05 0.00 -0.01 0.04 -0.05 -0.16 0.03 -0.04 0.06 -0.04 0.17 0.00 -0.01 0.01 -0.13 0.08 0.07 0.03 -0.04 0.04 0.07 -0.01 -0.08 -0.01 -0.02 -0.03 0.00 0.02 -0.00 -0.40 0.40 0.47 0.46 0.17 0.05 -0.01 -0.03 0.05 0.02 -0.04 -0.00 -0.02 -0.07 -0.01 -0.04 0.05 -0.01 -0.03 -0.10 -0.18 0.10 0.03 0.03 -0.03 -0.04 0.01 -0.02 0.03 -0.01 0.02 0.02 0.06 0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 -0.01 0.00 0.02 -0.04 -0.05 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.04 0.03 0.00 -0.00 -0.00 0.07 -0.01 -0.05 0.05 -0.01 0.10 0.02 -0.09 -0.08 -0.08 0.07 -0.03 -0.17 -0.17 0.14 0.10 0.29 -0.01 0.11 0.11 -0.03 0.04 -0.03 -0.01 0.22 0.03 -0.11 -0.30 -0.04 0.01 -0.07 -0.09 -0.07 0.02 0.10 -0.04 0.11 -0.08 -0.15 -0.18 0.09 -0.02 0.01 -0.09 0.12 0.04 -0.08 0.01 -0.13 0.05 0.08 -0.03 0.09 -0.06 -0.02 -0.00 0.08 0.01 -0.00 -0.02 0.33 0.30 -0.21 0.19 -0.30 0.18 -0.05 0.05 0.06 0.02 -0.01 -0.01 -0.01 -0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.04 0.03 0.04 -0.04 -0.03 -0.08 -0.06 0.04 0.08 0.04 -0.06 -0.02 0.19 0.15 -0.06 0.02 0.13 -0.06 0.20 0.12 0.07 0.00 0.01 0.01 0.37 -0.03 -0.08 -0.18 -0.03 -0.02 -0.10 -0.15 -0.20 -0.06 0.21 -0.02 -0.05 0.06 0.05 0.06 -0.03 0.01 -0.09 -0.14 0.25 0.11 -0.24 -0.03 -0.08 0.03 0.05 -0.04 0.12 -0.01 -0.02 -0.03 -0.01 0.04 -0.00 -0.01 0.29 0.28 -0.17 0.16 -0.28 0.13 0.08 0.01 -0.02 0.01 0.00 0.00 -0.02 -0.01 0.02 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.05 0.01 0.02 -0.01 -0.01 -0.00 0.00 0.01 -0.02 -0.01 0.01 0.11 0.11 0.07 0.19 -0.15 0.01 -0.19 -0.05 0.02 -0.11 -0.10 -0.08 0.23 0.20 0.14 -0.01 0.03 -0.01 -0.13 -0.11 0.02 0.04 -0.03 -0.02 -0.12 -0.05 0.11 0.06 0.02 0.10 0.05 0.07 -0.02 -0.02 -0.10 0.04 0.05 0.07 -0.11 -0.16 0.12 0.01 0.08 -0.20 0.24 0.02 -0.06 -0.02 0.17 -0.01 -0.09 0.03 -0.08 0.12 0.00 0.01 0.06 -0.02 0.01 -0.01 -0.28 -0.35 0.09 -0.15 0.25 -0.18 0.05 0.28 -0.02 -0.02 -0.01 -0.00 0.01 0.00 -0.01 0.02 -0.00 0.01 -0.00 -0.02 0.02 -0.01 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 0.03 0.02 -0.01 0.02 -0.08 0.06 0.13 0.06 -0.00 -0.01 0.07 -0.07 -0.04 -0.10 0.15 0.23 -0.19 0.19 -0.03 -0.04 -0.11 -0.05 -0.11 0.16 -0.00 0.06 0.02 -0.06 0.11 -0.16 -0.04 -0.03 -0.10 0.06 0.06 0.07 -0.01 0.14 -0.03 -0.29 0.22 0.39 0.31 0.21 0.06 -0.07 0.05 -0.06 -0.01 -0.02 -0.05 -0.16 -0.07 0.06 -0.03 0.05 -0.16 -0.05 -0.10 -0.05 0.09 -0.00 0.05 0.15 0.18 -0.03 0.08 -0.09 0.12 -0.13 0.03 -0.15 0.02 0.00 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.01 0.01 -0.03 -0.03 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 0.03 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.03 -0.02 0.00 -0.00 -0.01 0.02 0.01 -0.00 -0.04 0.02 0.03 0.01 0.03 0.12 -0.01 0.11 -0.16 0.48 0.01 -0.01 -0.00 -0.28 0.22 -0.29 -0.13 -0.02 0.01 0.17 0.20 0.19 -0.26 0.37 0.02 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.16 -0.23 -0.09 0.18 -0.02 -0.01 0.02 0.00 0.05 -0.14 -0.06 0.01 0.02 0.01 -0.04 0.01 0.00 0.06 0.05 -0.02 0.03 -0.09 -0.04 0.03 0.02 0.02 0.00 -0.00 0.00 0.02 -0.03 0.01 -0.01 0.01 -0.03 -0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.01 0.01 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 0.00 0.01 -0.01 -0.01 -0.01 0.02 0.03 -0.04 0.03 0.05 0.17 -0.03 0.36 0.33 -0.12 -0.00 -0.04 0.02 -0.13 -0.07 0.14 -0.16 -0.01 0.08 0.05 0.07 -0.04 -0.22 -0.13 0.11 -0.07 0.06 0.08 0.07 0.03 0.01 0.01 0.03 -0.05 -0.02 0.05 -0.01 0.39 0.10 -0.19 0.06 -0.12 0.40 0.03 0.04 -0.02 -0.07 0.03 -0.02 0.03 -0.10 -0.19 0.02 -0.21 -0.21 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.01 0.01 -0.02 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.00 0.01 0.01 0.01 -0.02 0.02 0.02 -0.00 0.02 -0.00 0.03 -0.01 0.01 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 -0.03 0.03 -0.03 -0.11 -0.39 0.04 0.45 0.33 -0.02 -0.01 0.05 -0.00 0.01 0.05 -0.06 0.37 0.04 -0.10 0.02 0.02 -0.03 -0.32 -0.03 0.11 0.03 -0.03 -0.04 -0.03 -0.04 -0.01 0.06 -0.06 0.06 -0.01 0.03 0.01 -0.23 -0.04 0.11 0.00 -0.02 -0.28 0.01 -0.00 -0.02 0.01 -0.02 0.03 -0.03 0.09 0.14 0.00 -0.13 -0.19 -0.01 -0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.01 -0.01 -0.02 -0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.02 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.02 0.01 -0.04 0.01 0.12 0.43 -0.05 0.07 0.05 -0.00 0.04 -0.09 -0.00 0.09 -0.01 0.01 -0.35 -0.01 0.20 -0.02 -0.03 -0.07 -0.23 -0.21 0.13 -0.03 0.03 0.04 0.01 0.10 0.00 0.03 -0.04 0.05 0.01 -0.01 0.01 -0.31 0.03 0.18 -0.01 -0.00 -0.33 -0.04 -0.03 0.08 0.04 0.02 -0.07 -0.21 -0.20 0.18 -0.09 0.11 -0.26 0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.01 0.01 0.00 0.05 0.01 -0.01 -0.01 0.01 -0.00 0.00 0.02 -0.00 0.00 0.01 0.01 0.01 0.01 -0.01 0.01 -0.04 0.01 -0.00 0.01 -0.02 -0.10 -0.09 0.04 -0.02 -0.08 0.02 -0.12 0.09 -0.08 0.01 0.02 0.07 0.09 0.13 -0.10 0.03 -0.00 -0.01 -0.05 0.06 0.04 0.06 -0.06 0.00 0.42 -0.47 0.48 -0.05 0.13 0.10 0.04 0.21 0.03 0.13 -0.30 -0.01 0.09 0.13 -0.04 -0.16 0.04 -0.06 0.04 0.06 0.02 0.01 -0.01 0.05 -0.02 -0.04 -0.01 0.00 0.00 -0.00 0.00 0.00 0.02 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.02 0.00 -0.03 -0.01 0.01 -0.00 0.01 -0.00 0.01 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.01 0.04 0.00 -0.04 0.04 -0.03 -0.01 -0.03 -0.10 -0.24 0.07 0.18 -0.03 -0.00 0.19 0.09 0.27 -0.04 -0.04 -0.12 0.05 0.01 -0.02 -0.05 0.06 0.03 0.06 -0.07 0.00 -0.20 0.23 -0.24 0.01 -0.05 -0.06 -0.08 0.50 0.16 0.11 -0.26 0.03 0.15 0.21 -0.06 -0.20 0.09 -0.24 0.01 0.14 0.15 0.01 -0.02 0.01 0.00 0.03 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.00 0.02 -0.00 -0.01 -0.01 0.01 -0.00 0.01 -0.00 -0.02 -0.02 0.00 -0.01 -0.00 -0.02 0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.01 0.03 -0.19 0.16 -0.19 -0.21 -0.15 -0.43 0.01 0.01 -0.01 0.32 -0.10 -0.08 -0.03 0.01 -0.00 0.10 0.05 0.19 0.01 0.02 0.00 0.04 0.03 -0.02 -0.06 0.11 0.04 -0.10 0.49 0.02 0.03 -0.03 0.03 -0.01 0.02 0.00 0.03 0.09 0.01 0.01 -0.02 0.07 -0.13 -0.10 0.38 0.01 0.02 -0.04 0.02 0.06 0.02 0.01 -0.02 0.03 0.03 0.01 0.02 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.01 -0.05 -0.01 0.01 0.21 -0.04 0.07 -0.11 0.10 0.15 0.02 0.12 -0.18 -0.13 -0.11 -0.11 -0.17 0.07 -0.56 0.01 0.00 -0.01 0.28 -0.04 -0.07 0.06 -0.01 -0.01 -0.21 -0.01 0.15 -0.04 -0.05 0.04 0.09 0.11 -0.05 -0.10 0.05 0.13 0.14 -0.10 -0.00 -0.17 0.18 -0.18 0.02 -0.06 -0.05 -0.01 -0.01 0.01 -0.00 0.00 -0.02 -0.05 -0.00 0.17 -0.02 0.01 0.01 -0.07 -0.09 0.03 -0.02 0.07 -0.02 -0.11 -0.21 -0.02 0.03 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.03 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 0.01 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.01 0.01 0.02 -0.03 0.02 0.09 0.13 0.12 0.30 0.28 -0.14 -0.08 -0.11 0.03 -0.05 0.07 -0.11 0.04 0.06 0.24 -0.06 -0.07 0.26 0.43 0.50 -0.24 0.00 -0.00 -0.00 -0.02 0.05 0.00 0.04 -0.07 0.07 0.00 0.01 0.02 0.03 -0.07 -0.03 -0.02 0.04 -0.02 -0.01 -0.01 -0.00 0.04 0.02 -0.08 -0.16 -0.11 0.12 -0.05 0.11 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.00 -0.03 -0.05 0.03 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 0.01 0.00 0.01 -0.00 0.01 0.01 -0.02 0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 0.02 0.02 0.00 0.01 -0.01 -0.02 -0.07 0.00 0.09 0.01 0.22 -0.06 -0.10 0.12 -0.18 -0.18 0.07 -0.20 -0.03 0.08 0.18 0.09 0.24 0.02 -0.00 0.20 -0.16 -0.11 0.08 0.04 -0.03 -0.04 -0.08 0.13 0.00 0.06 -0.08 0.08 0.00 0.00 0.03 -0.08 0.18 0.09 -0.19 0.45 0.26 -0.10 -0.15 0.02 0.26 0.02 -0.26 0.06 0.14 0.06 0.03 -0.09 -0.02 -0.00 -0.03 -0.02 -0.01 -0.00 -0.02 0.02 -0.01 -0.02 0.01 0.02 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.03 -0.01 -0.00 0.01 0.00 -0.01 -0.01 -0.01 0.04 -0.01 -0.04 0.01 -0.00 0.00 -0.03 0.04 0.05 -0.00 -0.00 0.00 -0.20 -0.21 -0.04 0.17 0.03 0.47 -0.02 0.00 -0.03 -0.11 0.05 0.01 0.09 0.01 -0.03 0.05 -0.02 -0.17 0.04 0.07 -0.22 0.03 0.00 -0.01 0.04 0.01 -0.07 -0.23 0.57 0.02 -0.03 0.06 -0.06 -0.01 0.01 -0.02 0.06 -0.03 -0.05 0.12 -0.29 -0.10 -0.05 -0.10 0.08 -0.01 -0.00 0.04 0.02 0.00 -0.04 0.00 0.01 0.05 0.02 -0.04 -0.04 -0.02 0.01 -0.01 -0.01 0.00 0.01 0.00 -0.00 0.00 0.01 -0.02 0.01 -0.00 -0.01 0.01 -0.01 0.02 0.00 0.02 -0.01 -0.02 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.05 -0.02 -0.03 -0.02 -0.06 0.00 0.03 -0.00 0.05 0.04 0.12 -0.01 -0.00 -0.01 0.01 -0.17 -0.12 -0.46 -0.22 -0.29 0.54 -0.02 0.01 0.01 -0.01 0.03 -0.01 -0.04 0.15 0.01 -0.02 -0.05 0.07 0.04 -0.07 0.02 -0.05 0.40 0.12 0.02 -0.05 0.09 0.07 0.08 -0.02 -0.13 -0.00 0.01 -0.05 -0.08 0.03 -0.03 0.02 -0.09 0.00 -0.01 -0.00 0.00 0.02 0.02 0.01 0.01 -0.03 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.02 0.01 -0.02 0.01 0.01 -0.00 0.01 0.05 -0.02 -0.04 -0.01 0.00 -0.00 -0.01 0.02 0.02 -0.00 -0.00 0.01 -0.09 -0.11 0.03 0.00 0.02 -0.02 -0.06 -0.08 0.08 0.01 -0.10 -0.01 0.07 -0.01 0.01 0.16 0.10 0.37 -0.22 -0.28 0.43 -0.15 -0.14 0.08 -0.02 0.04 0.01 0.02 -0.01 0.00 -0.03 -0.03 0.05 0.04 -0.06 0.02 0.12 -0.41 -0.16 0.07 -0.14 -0.17 0.11 0.19 -0.02 -0.20 0.02 0.10 0.09 0.10 -0.07 0.04 -0.10 -0.00 0.01 0.01 -0.01 -0.00 -0.01 -0.01 0.01 0.02 -0.02 0.01 0.02 -0.01 -0.00 -0.01 -0.00 0.00 0.01 -0.01 0.00 0.02 0.02 -0.00 0.01 -0.01 -0.02 0.00 0.00 0.03 0.00 -0.03 -0.01 -0.00 -0.00 -0.01 0.01 0.02 -0.00 -0.01 0.01 -0.17 -0.13 -0.02 -0.06 -0.01 -0.15 0.04 0.04 -0.02 -0.03 -0.02 0.01 -0.10 0.00 0.01 -0.05 -0.02 -0.05 0.12 0.14 -0.18 0.03 0.04 -0.02 -0.00 0.05 -0.02 -0.05 0.22 0.02 0.02 0.00 -0.01 -0.02 0.04 0.00 -0.11 -0.11 0.04 -0.17 0.44 0.09 0.34 0.49 -0.23 -0.32 0.01 0.06 -0.03 -0.03 0.02 -0.01 0.06 0.04 0.02 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.03 0.01 -0.00 -0.01 0.00 0.03 -0.02 -0.01 -0.02 -0.02 0.00 0.01 0.00 -0.00 0.21 -0.03 -0.04 -0.06 0.01 -0.02 -0.04 0.03 0.05 -0.01 -0.01 0.01 -0.36 -0.47 0.13 -0.04 -0.03 -0.09 0.06 0.06 -0.03 0.28 0.21 -0.11 -0.05 0.01 -0.01 0.05 0.01 0.04 0.04 0.06 -0.06 0.08 0.07 -0.04 -0.02 -0.04 0.05 0.14 -0.44 -0.03 0.02 -0.01 0.01 -0.01 0.03 0.02 -0.04 0.23 0.07 -0.02 0.03 0.10 -0.13 -0.16 0.10 0.13 -0.06 0.13 -0.04 -0.01 0.05 -0.01 0.01 -0.01 0.02 0.03 -0.02 -0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.00 0.03 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.05 0.02 0.03 0.01 -0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.14 0.08 0.01 0.17 0.11 0.38 -0.01 -0.01 0.01 0.37 0.28 -0.18 -0.02 -0.01 0.02 0.13 0.07 0.20 0.01 0.01 0.00 -0.02 -0.00 0.01 -0.04 0.05 0.03 0.05 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.08 0.14 0.07 -0.05 0.13 0.10 0.01 0.09 0.26 -0.30 -0.08 0.47 0.01 0.05 0.04 0.01 -0.01 0.01 -0.01 -0.02 -0.00 -0.04 -0.02 -0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.03 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.36 -0.11 0.46 -0.12 0.03 -0.05 -0.01 -0.01 -0.05 -0.01 0.08 -0.13 0.38 0.36 -0.08 0.03 -0.01 0.09 0.02 0.03 -0.06 -0.12 -0.14 0.03 0.02 -0.01 0.00 0.01 -0.01 -0.10 -0.01 0.00 -0.01 0.05 0.04 -0.02 -0.05 0.06 0.06 -0.12 0.31 -0.00 -0.03 0.03 0.00 0.01 -0.05 -0.03 -0.00 -0.09 -0.02 -0.02 0.06 -0.05 0.10 0.16 -0.00 -0.13 0.04 -0.09 -0.02 -0.02 0.00 0.01 -0.12 -0.17 -0.09 -0.07 -0.03 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.01 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.04 0.06 -0.04 0.25 0.02 0.02 -0.00 0.24 -0.40 -0.03 -0.01 0.00 0.00 -0.03 -0.06 -0.32 0.01 0.01 -0.02 -0.02 -0.01 0.01 -0.07 0.07 0.06 0.12 -0.20 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.18 -0.04 -0.03 0.11 -0.02 0.00 0.16 0.53 -0.12 0.11 -0.38 0.01 -0.02 -0.03 -0.01 0.05 0.05 0.00 0.01 -0.00 -0.02 0.03 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.02 0.00 -0.00 0.00 0.01 0.01 0.02 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.22 0.78 -0.03 -0.02 -0.04 -0.00 0.02 -0.08 -0.05 -0.02 -0.11 0.10 0.09 0.02 -0.13 -0.01 -0.01 -0.12 -0.12 -0.08 0.03 -0.04 -0.13 0.01 0.09 -0.02 0.01 -0.11 0.01 0.11 0.00 0.01 -0.05 -0.07 0.01 0.03 -0.02 0.01 0.04 0.03 -0.05 -0.04 -0.11 0.15 -0.15 0.00 -0.03 -0.06 0.02 -0.08 -0.02 0.03 -0.09 -0.03 0.01 -0.01 -0.00 0.00 0.01 -0.08 0.05 0.03 -0.03 -0.01 -0.02 0.01 -0.12 -0.26 -0.04 -0.00 0.01 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.02 0.01 0.00 -0.00 0.00 0.02 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.05 0.05 -0.01 0.01 0.07 -0.04 0.25 0.14 0.03 -0.02 0.01 -0.00 -0.01 -0.00 0.01 -0.00 0.00 0.02 -0.02 -0.03 0.05 -0.28 -0.10 0.10 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 0.03 -0.06 0.09 -0.01 -0.02 -0.03 0.02 -0.01 -0.00 0.01 0.01 0.00 -0.04 0.54 0.70 -0.01 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.03 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 -0.02 -0.02 -0.15 0.08 0.24 0.01 -0.01 -0.01 0.04 -0.03 -0.05 0.01 0.00 -0.03 -0.61 -0.69 0.10 -0.02 -0.01 -0.06 0.01 -0.01 0.00 -0.06 -0.04 0.02 0.04 -0.01 0.01 -0.00 0.01 0.03 -0.02 -0.02 0.04 -0.07 -0.03 0.03 -0.01 0.01 0.02 0.00 -0.03 -0.01 -0.00 0.01 -0.01 0.01 -0.04 -0.03 0.01 -0.02 -0.01 0.02 -0.06 -0.02 -0.02 -0.04 -0.01 -0.03 0.01 0.02 0.01 0.01 -0.01 -0.00 0.05 0.06 0.07 0.02 -0.06 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 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 -0.02 0.01 0.02 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.05 0.04 0.12 -0.01 -0.01 -0.00 0.51 0.28 -0.20 0.02 -0.00 -0.00 0.06 0.02 0.05 -0.00 -0.00 0.01 -0.01 -0.00 0.01 0.02 0.02 -0.04 -0.00 0.09 0.02 0.01 0.01 -0.01 0.00 -0.01 -0.01 0.06 -0.02 -0.04 0.03 -0.09 -0.05 0.20 0.29 -0.26 0.47 -0.02 -0.39 0.02 0.02 -0.01 -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 -0.01 -0.01 0.01 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.05 -0.03 0.04 -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 -0.02 0.00 -0.03 -0.01 -0.00 0.00 -0.27 0.10 -0.06 0.00 -0.00 -0.00 -0.17 -0.25 -0.18 -0.02 0.03 0.00 0.02 0.00 -0.03 0.04 0.01 0.01 0.60 0.12 -0.24 0.10 -0.43 -0.39 0.04 0.03 -0.01 -0.01 0.02 -0.04 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.03 0.02 -0.02 -0.03 0.03 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.22 -0.09 -0.06 0.03 -0.14 0.00 0.01 0.02 -0.07 0.03 -0.02 0.22 -0.01 -0.09 -0.03 -0.06 -0.04 -0.08 0.13 0.01 -0.05 -0.02 0.11 -0.14 -0.04 -0.03 -0.10 -0.01 0.03 -0.01 0.06 0.06 0.09 0.05 -0.03 -0.03 0.06 -0.11 -0.00 -0.02 -0.01 -0.04 0.01 -0.01 0.35 0.31 -0.21 -0.38 0.44 -0.37 0.00 -0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.04 0.03 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.13 0.04 -0.04 0.01 -0.08 -0.02 -0.07 -0.01 -0.00 0.00 -0.00 -0.14 -0.00 0.07 -0.00 -0.00 0.00 -0.06 0.07 0.01 0.25 0.07 -0.52 0.68 0.17 0.16 -0.06 -0.01 0.03 -0.01 0.04 0.04 0.01 0.02 0.00 -0.01 0.00 -0.02 -0.03 0.01 0.03 0.04 -0.03 0.07 0.09 0.08 -0.06 -0.11 0.14 -0.10 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.06 -0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.16 -0.07 0.11 0.00 0.16 0.00 -0.02 0.01 0.44 -0.16 0.10 0.15 -0.00 -0.08 0.26 0.45 0.35 0.15 -0.14 -0.04 0.03 0.00 -0.05 0.07 0.01 0.02 0.32 0.03 -0.10 0.03 -0.17 -0.18 -0.07 -0.05 0.02 0.01 -0.02 0.06 -0.01 -0.02 -0.01 -0.01 0.01 0.00 0.07 0.07 -0.04 -0.08 0.08 -0.09 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.01 -0.03 -0.02 0.01 -0.01 -0.01 -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 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.06 0.53 -0.21 0.02 -0.02 0.08 0.06 -0.01 0.04 -0.13 0.04 -0.02 0.53 -0.01 -0.27 -0.08 -0.13 -0.11 0.06 -0.07 -0.01 0.08 0.01 -0.16 0.21 0.06 0.05 -0.09 -0.00 0.02 -0.01 0.04 0.04 -0.07 -0.06 0.02 0.02 -0.03 0.08 -0.05 -0.12 -0.08 -0.12 0.07 -0.08 -0.09 -0.07 0.06 0.12 -0.18 0.08 -0.00 -0.01 -0.00 -0.03 -0.03 0.03 0.01 0.01 0.01 -0.01 0.01 -0.00 -0.02 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.07 0.03 0.34 -0.00 0.50 -0.02 0.03 -0.01 -0.11 0.04 -0.01 -0.07 0.00 0.04 -0.07 -0.12 -0.15 0.44 -0.44 -0.10 0.01 0.01 -0.02 0.02 0.01 0.01 -0.08 0.00 0.02 -0.01 0.04 0.04 0.20 0.12 -0.06 -0.05 0.09 -0.22 0.00 0.01 0.02 0.00 -0.01 0.00 0.06 0.05 -0.04 -0.08 0.10 -0.05 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.01 -0.05 0.02 -0.02 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.09 0.05 0.09 0.00 0.13 0.06 -0.09 -0.01 -0.11 0.03 -0.01 -0.09 0.00 0.04 -0.08 -0.12 -0.08 0.16 -0.09 -0.04 -0.01 -0.00 0.02 -0.04 -0.00 -0.01 -0.03 0.00 0.01 0.00 0.01 0.01 -0.51 -0.33 0.16 0.15 -0.26 0.55 0.01 -0.00 -0.06 0.06 0.02 0.02 0.08 0.08 -0.04 -0.11 0.11 -0.17 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.04 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.14 -0.11 0.00 -0.00 0.01 -0.34 -0.05 -0.00 -0.02 0.01 -0.00 0.13 -0.00 -0.08 -0.02 -0.02 -0.01 0.01 -0.01 -0.00 -0.04 0.04 0.03 0.02 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.01 -0.02 0.06 0.02 0.02 -0.09 0.03 0.16 0.45 0.40 0.52 -0.26 0.29 -0.01 -0.01 0.01 0.01 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -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 -0.01 -0.00 -0.07 0.00 -0.00 -0.00 -0.35 0.69 0.03 -0.00 0.00 0.00 -0.02 0.01 0.12 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.02 0.07 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.07 -0.11 0.01 0.02 -0.00 0.07 0.00 0.05 0.36 -0.17 0.10 -0.42 0.01 0.01 -0.01 -0.01 0.02 -0.02 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.02 -0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.00 0.04 0.01 0.00 0.00 0.24 0.10 0.80 -0.00 0.00 0.00 -0.01 -0.05 0.05 0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.02 0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.04 -0.03 0.03 0.02 -0.00 0.07 0.03 0.04 0.16 0.46 0.16 -0.00 -0.00 0.00 -0.01 -0.00 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.04 -0.07 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 -0.03 0.00 -0.00 -0.00 -0.16 -0.07 -0.47 -0.00 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.04 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.03 -0.03 0.04 0.03 -0.01 -0.17 0.11 -0.03 0.15 0.79 0.21 -0.00 0.00 -0.00 0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.06 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.00 0.01 0.00 -0.06 -0.02 -0.17 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.03 0.00 0.00 0.03 0.00 -0.09 0.00 0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.81 -0.48 0.16 0.03 0.16 0.04 0.00 -0.00 0.00 -0.08 -0.04 0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.01 0.01 0.03 -0.04 -0.02 0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 0.07 -0.02 0.01 -0.01 -0.00 0.04 0.01 0.07 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 0.02 -0.06 -0.03 -0.01 0.00 0.08 -0.05 0.02 0.00 0.00 0.00 -0.05 0.03 -0.02 0.84 0.42 -0.28 -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 -0.01 0.00 -0.00 -0.05 -0.03 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.08 0.05 -0.00 0.02 -0.01 0.80 -0.55 0.04 0.03 0.01 0.08 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.09 -0.07 0.03 0.00 -0.01 0.00 -0.01 0.02 0.14 0.05 -0.00 0.02 -0.01 0.00 -0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.03 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 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 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.02 0.20 -0.06 -0.08 0.01 -0.01 -0.00 0.00 0.00 0.03 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.07 -0.02 -0.06 -0.17 -0.08 0.94 -0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 0.10 -0.06 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.06 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.29 -0.11 -0.10 0.00 -0.00 -0.00 0.01 0.00 0.07 -0.00 -0.00 -0.00 -0.13 0.86 -0.20 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.01 -0.08 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.13 -0.06 0.24 -0.05 -0.02 -0.01 0.00 -0.00 0.00 0.01 0.04 0.01 -0.00 0.01 -0.00 -0.04 -0.02 0.01 -0.00 0.00 0.00 -0.01 -0.05 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 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 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.02 0.12 -0.03 -0.10 0.07 -0.00 -0.08 -0.04 -0.22 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.11 0.03 -0.16 0.85 0.37 -0.02 0.02 -0.01 0.00 -0.00 -0.06 -0.00 -0.01 0.01 -0.00 0.03 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.05 -0.03 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 0.01 -0.01 -0.02 0.76 -0.23 -0.29 -0.01 0.02 0.01 0.00 -0.00 0.02 0.00 0.00 0.00 0.01 -0.17 0.05 0.03 -0.02 0.00 0.02 0.01 0.05 0.02 0.01 0.02 0.03 0.02 -0.20 0.01 0.07 0.05 -0.01 -0.01 0.00 -0.20 0.10 -0.37 -0.02 -0.01 0.01 0.01 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 0.03 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 0.01 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 0.29 -0.08 -0.11 -0.04 0.06 0.04 0.00 -0.00 0.01 0.00 0.00 -0.00 0.04 -0.34 0.08 0.02 -0.01 0.00 -0.11 -0.06 -0.30 0.01 0.00 0.01 0.01 0.01 -0.05 0.01 0.04 0.03 -0.01 -0.00 0.00 0.36 -0.18 0.68 0.11 0.05 -0.02 -0.00 0.00 -0.00 0.01 0.02 0.00 0.01 -0.01 0.01 0.11 0.05 -0.03 0.00 0.00 0.00 -0.02 0.03 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.04 -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 -0.01 0.01 0.01 -0.10 0.03 0.04 -0.02 0.04 0.03 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.07 -0.02 0.13 -0.09 0.00 -0.13 -0.06 -0.35 -0.01 -0.00 -0.00 -0.01 -0.00 0.04 0.12 0.68 0.53 -0.13 -0.07 0.01 -0.05 0.03 -0.11 -0.10 -0.04 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.02 0.00 0.00 -0.00 0.00 -0.04 -0.03 0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.01 0.12 -0.18 -0.11 0.00 -0.00 0.00 0.01 0.02 0.02 0.01 -0.07 0.02 -0.05 0.04 -0.00 0.27 0.14 0.73 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.06 0.33 0.26 -0.07 -0.03 0.01 0.10 -0.05 0.20 0.23 0.11 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 -0.04 -0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.04 0.00 0.00 -0.00 0.00 -0.02 -0.02 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 -0.03 0.01 0.01 -0.53 0.71 0.38 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.02 -0.00 -0.03 0.02 -0.00 0.10 0.02 0.21 -0.01 -0.00 -0.00 -0.00 -0.00 0.02 0.01 0.04 0.03 -0.01 -0.01 0.00 0.00 -0.00 0.01 0.04 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 0.03 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.05 -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 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.36 0.48 0.68 0.02 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.35 0.10 0.20 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.03 -0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -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 0.16 -0.22 -0.31 -0.02 0.01 0.01 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.02 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.76 0.22 0.44 -0.04 -0.02 0.08 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.01 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 -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 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.15 0.82 0.52 -0.00 0.00 -0.00 -0.07 0.02 -0.02 -0.01 -0.01 -0.02 -0.03 -0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.04 -0.02 0.01 -0.00 0.00 -0.01 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.09 -0.06 0.05 0.00 0.00 -0.00 0.00 -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 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.00 0.00 -0.00 -0.02 -0.10 -0.06 -0.00 0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.74 -0.49 0.43 0.02 0.03 -0.03 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 -0.05 0.03 -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 0.01 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.04 0.03 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.11 0.10 0.89 0.39 -0.18 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.06 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 298.150 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 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 11.00931 18.99840 18.99840 18.99840 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 230.09960 3603.32050 3775.12943 4571.52837 0.99199 0.1127 0.05711 -0.11298 0.9936 0.00168 -0.05656 -0.00812 0.99837 asymmetric 1 0.02404 0.02294 0.01895 0.50086 0.47806 0.39478 638975.3 34.38 50.79 84.16 100.34 113.61 124.84 129.61 143.38 161.83 174.96 206.07 209.70 228.57 250.07 259.32 261.46 288.66 294.77 325.79 337.20 393.56 418.75 449.99 458.68 477.44 489.20 497.62 518.41 539.51 559.00 569.15 635.57 676.91 688.29 695.14 716.41 736.45 757.95 805.15 845.16 914.60 943.67 994.77 1024.66 1058.27 1076.53 1106.87 1120.12 1166.92 1237.03 1249.79 1365.82 1391.64 1415.49 1450.02 1495.41 1524.07 1585.58 1681.12 2008.97 2365.48 2375.16 2393.82 2410.20 2438.06 2446.39 2506.66 2542.46 2699.28 3363.04 3728.73 4381.37 4465.06 4867.71 5018.19 5071.62 5110.58 5139.82 5179.55 5223.79 5229.25 5360.75 5561.88 5566.90 5573.43 5574.47 5589.27 0.243373 0.267339 0.268283 0.191193 -1012.751512 -1012.727546 -1012.726602 -1012.803692 167.758 84.174 162.249 0.000 0.000 0.000 0.889 2.981 42.202 0.889 2.981 32.497 165.980 78.212 87.549 1 0.593 1.985 6.281 2 0.594 1.982 5.507 3 0.596 1.974 4.507 4 0.598 1.969 4.161 5 0.600 1.963 3.917 6 0.601 1.958 3.732 7 0.602 1.956 3.658 8 0.604 1.949 3.461 9 0.607 1.939 3.226 10 0.609 1.931 3.075 11 0.616 1.910 2.760 12 0.617 1.907 2.727 13 0.621 1.893 2.563 14 0.627 1.875 2.394 15 0.629 1.867 2.326 16 0.630 1.865 2.311 17 0.638 1.839 2.127 18 0.640 1.833 2.089 19 0.650 1.801 1.907 20 0.654 1.788 1.845 21 0.676 1.722 1.574 22 0.687 1.690 1.468 23 0.701 1.649 1.348 24 0.705 1.638 1.316 25 0.714 1.612 1.251 26 0.720 1.596 1.212 27 0.724 1.584 1.185 28 0.735 1.554 1.121 29 0.746 1.523 1.059 30 0.757 1.495 1.006 31 0.762 1.480 0.979 32 0.802 1.379 0.821 33 0.827 1.316 0.736 34 0.835 1.298 0.714 35 0.839 1.287 0.702 36 0.853 1.255 0.663 37 0.867 1.224 0.629 38 0.882 1.191 0.594 39 0.915 1.119 0.525 40 0.945 1.059 0.472 0.114091e-87 -87.942747 -202.495659 0.100205e+25 24.000890 55.264092 0.258743e+10 9.412869 21.673931 0.100000e+01 0.000000 0.000000 0.137192e+09 8.137328 18.736889 0.282289e+07 6.450694 14.853271 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3673 1.8687 0.8651 2.4719 -74.4977 -75.2274 -83.3484 -2.7693 9.8617 7.1790 3.1935 2.4638 -5.6572 -2.7693 9.8617 7.1790 30.5597 31.9207 -3.4817 26.7904 47.6756 -7.6209 8.4707 -8.4001 9.1602 18.8534 -1265.1496 -1418.7435 -925.6800 -9.0375 100.4639 -19.3643 175.5810 36.2722 26.4521 -431.2409 -422.9807 -355.9112 -38.7110 47.4467 -27.4735 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9948848 9.894E-10 1.553E-5 0.2433728 0.2673387 -1012.7275461 -1012.726602 -1012.8036915 4.2204713,3.4491423,-7.6696136,3.4203189,-3.2745399,5.7566474 C01 [X(B1F3H18O9)] -0.7654158 -0.503944 0.3255157 1.7262103 0.0943744 -0.1372459 0.1307603 1.840836 -0.0758106 -0.0886461 -0.0264545 1.829343 -0.6897861 -0.1962654 0.0251449 -0.1647676 -1.0828226 -0.090756 0.0031606 -0.11364 -0.4944469 -0.8730542 0.2175942 -0.0311237 0.1888463 -0.6501793 0.0558384 -0.0397399 0.0622423 -0.5164196 -0.5645862 0.0518247 -0.0012128 0.0386974 -0.505515 -0.0344147 -0.0102435 -0.0617389 -1.0981551 0.2900029 0.0211687 -0.0180349 0.0520393 0.2623186 0.0259617 -0.0465584 0.0374942 0.2779414 0.3375767 -0.1057279 0.0035393 -0.0732471 0.6923103 0.0156625 0.0002837 0.0405318 0.2196445 0.4260406 -0.1205263 -0.1095845 -0.0837664 0.3103058 0.0354376 -0.06357 0.0197911 0.3870167 0.7776311 0.1915618 0.517382 0.1933099 0.3508649 0.1364257 0.4968199 0.1300809 0.774205 0.2347957 -0.0316099 0.0122683 -0.0787722 0.2485514 0.0034235 -0.0040951 -0.0113459 0.3130342 0.4861328 -0.0375683 -0.2445429 -0.0548269 0.3142752 0.1286131 -0.2210559 0.107466 0.5055336 0.3768565 -0.2571406 -0.0824054 -0.2146202 0.7484696 0.1594625 -0.0746335 0.1802383 0.3178662 0.5021397 0.1313579 0.1437243 0.088044 0.2846547 0.0364161 0.1213427 0.0671243 0.4122115 0.2825929 0.0002008 -0.0134262 -0.0270855 0.2134071 0.037821 -0.0000653 0.0719314 0.3651182 0.3863223 -0.0229359 0.2088707 -0.0042579 0.2169606 0.0380759 0.1455989 0.0130129 0.6989054 0.648753 0.1987563 -0.0520713 0.1499319 0.3203585 0.0074033 -0.0555619 0.0130755 0.2907387 0.2854561 0.0801392 -0.0083443 0.0279132 0.2415969 0.0511845 0.0095243 0.0615915 0.2925894 0.4233239 0.0511141 0.1720467 0.0614636 0.3620104 0.1405247 0.1474372 0.1088291 0.433752 0.3768175 0.121078 -0.068735 0.1368847 0.6119022 -0.2112964 -0.0652482 -0.1790267 0.3434932 0.3760885 -0.2949182 -0.1134597 -0.3323741 0.9080216 0.279091 -0.1023423 0.2327624 0.4500298 0.9486547 -0.0495312 -0.5483533 -0.0359803 0.2509443 -0.0166414 -0.5432782 -0.0067109 0.7799223 0.3059701 0.0028289 0.0137388 -0.0045006 0.2916121 0.0053028 0.0139204 -0.0572755 0.2056386 0.2884095 0.119241 -0.0422782 0.1257059 0.9278438 -0.3279109 -0.0490124 -0.3246989 0.3846214 -0.8991628 -0.1764193 0.1773491 -0.1953935 -0.8542121 0.0760394 0.1880818 0.0611551 -0.9374734 -0.8832263 0.0054673 -0.1093298 0.0075575 -0.7592022 -0.1423402 -0.1267881 -0.161719 -0.8238653 -0.6346039 0.0788603 -0.023101 0.0954042 -0.892163 -0.0213312 -0.0081334 -0.0268556 -0.7284556 -0.7255696 -0.0795662 0.0143008 -0.0721784 -0.8266841 0.1532841 -0.0020073 0.1301193 -0.727005 -0.6657184 0.1813871 -0.0400013 0.1800533 -0.6646383 -0.1846781 -0.0289782 -0.1557971 -0.8421278 -0.7479986 -0.0886577 0.0733744 -0.0353324 -0.7327732 -0.1492289 0.0667343 -0.1698371 -0.577924 -0.9243445 -0.0579748 0.1812105 -0.0796633 -0.7423103 -0.0058949 0.2239206 0.0033336 -0.8251095 -1.1036554 0.0491433 0.0668486 0.0522154 -0.7582025 -0.238953 0.0804577 -0.2255228 -0.9967385 -0.7680689 -0.0772566 0.0334517 -0.0720605 -0.9285413 0.1132883 0.0326756 0.1798434 -0.7138845 92.7476979|0.3801968|95.4900351|-2.5356495|2.733192|90.6083139 0.000041753 -0.000021121 -0.000032735 0.000002956 0.000016013 0.000009257 -0.000034300 0.000015880 -0.000001760 0.000019124 -0.000006431 0.000019556 -0.000000669 -0.000003815 -0.000002462 0.000003140 0.000030505 -0.000006954 -0.000003431 0.000009861 -0.000010171 0.000019661 0.000006122 0.000019141 -0.000000859 -0.000004819 -0.000000544 -0.000008685 0.000000804 -0.000000036 0.000008581 -0.000011859 0.000012074 0.000011383 -0.000001748 -0.000001747 -0.000006329 0.000003143 0.000000436 0.000002573 0.000007642 0.000006881 -0.000015581 0.000000165 -0.000008086 0.000001587 -0.000001840 -0.000006801 -0.000002844 -0.000003441 0.000009587 -0.000067206 0.000016426 -0.000017253 -0.000012547 -0.000016140 -0.000027547 -0.000026187 -0.000006128 0.000028820 -0.000001260 -0.000003570 0.000011528 0.000006991 -0.000004858 -0.000007531 -0.000014746 -0.000015877 0.000006161 -0.000000149 -0.000013940 0.000004146 0.000017124 0.000008156 -0.000013077 -0.000009387 -0.000007261 0.000014459 0.000000460 0.000002489 0.000005930 0.000004794 -0.000001193 0.000014958 0.000047458 -0.000007283 -0.000002838 0.000015227 -0.000002315 -0.000000117 0.000001369 0.000016433 -0.000023273 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1958,-1.0371,.2775;1.0121,-2.4062,-.0914;.0057,-.346,-.0159;1.457,-.9726,1.6643;3.1177,-.8034,-.3152;2.0302,1.4326,-.3438;.0689,-.0747,2.6027;.6204,2.0899,-1.528;-3.6306,-.6071,1.2239;1.1152,2.5096,.3362;-2.3603,-1.3264,.6703;-1.4302,.1022,2.3044;.4634,-1.2486,-3.0192;1.5587,-.5433,-2.1831;-.7432,-2.7498,.0038;-1.8383,-3.6719,.5841;-1.5827,2.3002,.2246;-2.2843,.9607,-.0889;.1353,.9101,-2.5402;-.9794,1.7161,-1.5616;-.3151,3.51,2.085;-.3965,1.9331,2.0847;2.2578,-.4187,-.5108;1.6344,2.3182,-.4727;-2.704,-.4641,1.0073;-.6927,.4907,2.8106;.9571,-.4248,-2.9504;-1.7077,-2.843,.1142;-2.0344,1.8164,-.4946;-.1485,1.8069,-2.1775;-.2765,2.7423,1.5064; Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1958,-1.0371,.2775;1.0121,-2.4062,-.0914;.0057,-.346,-.0159;1.457,-.9726,1.6643;3.1177,-.8034,-.3152;2.0302,1.4326,-.3438;.0689,-.0747,2.6027;.6204,2.0899,-1.528;-3.6306,-.6071,1.2239;1.1152,2.5096,.3362;-2.3603,-1.3264,.6703;-1.4302,.1022,2.3044;.4634,-1.2486,-3.0192;1.5587,-.5433,-2.1831;-.7432,-2.7498,.0038;-1.8383,-3.6719,.5841;-1.5827,2.3002,.2246;-2.2843,.9607,-.0889;.1353,.9101,-2.5402;-.9794,1.7161,-1.5616;-.3151,3.51,2.085;-.3965,1.9331,2.0847;2.2578,-.4187,-.5108;1.6344,2.3182,-.4727;-2.704,-.4641,1.0073;-.6927,.4907,2.8106;.9571,-.4248,-2.9504;-1.7077,-2.843,.1142;-2.0344,1.8164,-.4946;-.1485,1.8069,-2.1775;-.2765,2.7423,1.5064; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/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 9-agua-BF3/ CONF36 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 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1130.9224745699 31 31 31 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) -0.0360490142 0.000000 1.429788 0.000000 1.407175 2.294130 0.000000 1.412650 2.309868 2.306900 0.000000 2.024733 2.655666 3.159725 2.589407 0.000000 2.679866 3.979560 2.714746 3.185303 2.486701 0.000000 2.757359 3.685630 2.633386 1.900960 4.282609 3.847192 0.000000 3.656327 4.736244 2.932229 4.502131 4.009860 1.954932 4.696010 0.000000 4.937134 5.149939 3.850681 5.119670 6.924427 6.217947 3.983839 5.737389 0.000000 3.548105 4.935465 3.083791 3.742476 3.925667 1.568300 3.593090 1.973981 5.746707 0.000000 3.589461 3.622096 2.651379 3.960397 5.590508 5.283662 3.346932 5.038644 1.561249 5.187071 0.000000 3.507534 4.242312 2.765218 3.146587 5.326035 4.556052 1.538747 4.779448 2.551901 4.018505 2.361383 0.000000 3.383645 3.195798 3.169241 4.795628 3.815103 4.098923 5.756707 3.659716 5.931010 5.080158 4.646746 5.809595 0.000000 2.535709 2.853866 2.673507 3.872562 2.446879 2.740289 5.034184 2.871035 6.208133 3.982928 4.910607 5.430282 1.547977 0.000000 2.601569 1.791163 2.517810 3.279705 4.335540 5.030437 3.817098 5.256250 3.796994 5.588001 2.255108 3.728135 3.584412 3.866538 0.000000 4.030202 3.191156 3.849908 4.394557 5.796516 6.471695 4.544471 6.610920 3.607571 6.855362 2.404437 4.167725 4.914721 5.383856 1.544794 0.000000 4.342852 5.383592 3.095660 4.692883 5.658430 3.758782 3.744763 2.823009 3.693915 2.708300 3.735698 3.029816 5.225210 4.873447 5.124067 5.988362 0.000000 4.029486 4.711942 2.637571 4.561631 5.687312 4.347710 3.722193 3.432677 2.448261 3.759899 2.410985 2.682244 4.584478 4.627756 4.018869 4.702395 1.544334 0.000000 3.585433 4.214642 2.822533 4.792561 4.096547 2.947461 5.236761 1.628380 5.536455 3.434037 4.640819 5.154943 2.235413 2.065392 4.542945 5.886515 3.539474 3.444654 0.000000 3.961524 4.808432 2.758951 4.854982 4.968703 3.258932 4.652646 1.643184 4.492784 2.935758 4.018083 4.213481 3.604998 3.454417 4.738198 5.862791 1.973698 2.107632 1.688166 0.000000 5.121183 6.442064 4.402936 4.838505 6.012620 3.964258 3.642209 3.993270 5.355809 2.470805 5.438292 3.592307 7.021667 6.177140 6.610627 7.493526 2.555693 3.886282 5.324956 4.117886 0.000000 3.824066 5.054601 3.125469 3.472012 5.059419 3.469420 2.125100 3.756390 4.201580 2.382152 4.059723 2.113999 6.075565 5.307452 5.136149 5.978850 2.236497 3.038829 4.766446 3.698950 1.579038 0.000000 1.459943 2.382799 2.306988 2.383045 0.962205 1.872725 3.821438 3.163648 6.141474 3.255440 4.852378 4.668832 3.193813 1.816796 3.834665 5.344183 4.762576 4.765619 3.223196 4.017546 5.365893 4.394584 0.000000 3.465928 4.780399 3.155852 3.927699 3.459667 0.978428 4.199348 1.481316 6.257494 0.980092 5.526943 4.691967 4.536285 3.334506 5.618221 7.004121 3.291860 4.164941 2.916303 2.894879 3.429732 3.288304 2.807187 0.000000 4.008658 4.334520 2.898779 4.243037 5.979658 5.275923 3.222677 4.899192 0.962313 4.886669 0.987485 1.904066 5.182736 5.324978 3.174271 3.349343 3.084066 1.846073 4.747071 3.785074 4.760453 3.497424 5.188969 5.362198 0.000000 3.509633 4.440726 3.029311 2.841918 5.095587 4.272215 0.971071 4.806765 3.514787 3.669731 3.265461 0.975211 6.192586 5.574468 4.287370 4.857648 3.279245 3.340838 5.430661 4.549646 3.128146 1.641676 4.534743 4.419826 2.865022 0.000000 3.294093 3.478947 3.085932 4.673881 3.428691 3.375740 5.634611 2.908611 6.205299 4.408838 4.992807 5.795715 0.962880 0.982209 4.126035 5.554403 4.894579 4.540321 1.620368 3.203513 6.515907 5.722265 2.764679 3.757895 5.391559 6.062108 0.000000 3.423250 2.762342 3.031100 3.989555 5.256346 5.697616 4.124673 5.696500 3.150959 6.055489 1.742252 3.680849 4.132074 4.608239 0.975271 0.961740 5.145929 3.852510 4.952581 4.911641 6.795948 5.330452 4.689661 6.176739 2.729358 4.406193 4.726619 0.000000 4.378651 5.222445 3.011123 4.962698 5.782738 4.085423 4.194410 2.861937 3.372561 3.330295 3.367489 3.337264 4.691168 4.618376 4.771318 5.596688 0.977415 0.979383 3.116649 1.503858 3.532517 3.057636 4.839256 3.703066 2.811518 3.805423 4.472503 4.710327 0.000000 3.990297 4.842468 3.054748 5.006222 4.577183 2.872096 5.141790 1.045459 5.433413 2.899910 4.776998 4.963455 3.227917 2.904848 5.086804 6.363932 2.840776 3.104793 1.008212 1.038239 4.593149 4.271247 3.677159 2.519260 4.672367 5.187401 2.607794 5.413404 2.527610 0.000000 4.238117 5.542597 3.454641 4.102448 5.235558 3.234058 3.042479 3.230727 4.748511 1.833062 4.647085 2.989633 6.079101 5.270179 5.713036 6.665715 1.882687 3.122604 4.461069 3.310485 0.962162 1.001847 4.525830 2.783530 4.052508 2.635117 5.604918 5.931478 2.819808 3.802872 0.000000 BF3H18O9 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1077,-.7667,-.937;2.439,-.992,-.4668;.4028,-.0816,.07;1.1676,.0275,-2.1037;.8048,-2.5274,-1.8897;-1.4153,-1.6203,-1.2325;.3707,1.7329,-1.8383;-2.1658,-1.4082,.5601;.8064,3.3457,1.7783;-2.4181,-.4189,-1.1294;1.4615,2.0068,1.314;.18,2.597,-.5795;1.024,-2.5796,1.9187;.3886,-2.7179,.514;2.8046,.2934,.7258;3.7849,1.4118,1.1437;-2.197,1.398,.8668;-.8858,1.5802,1.6621;-1.0792,-1.8589,1.686;-1.7832,-.3254,1.7354;-3.2429,1.8929,-1.4119;-1.6719,1.8395,-1.2618;.4111,-2.0289,-1.1669;-2.3055,-1.3684,-.9141;.6365,2.5475,1.2684;-.1669,2.4579,-1.4802;.2058,-2.8229,1.4733;2.9156,1.0473,1.3345;-1.777,1.1784,1.7216;-1.9368,-1.34,1.5779;-2.5314,1.405,-.9859; 0.5008550 0.4780607 0.3947785 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= 394 RedAO= T EigKep= 1.24D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99488482800 -1012.99488483 1 1.009875898136e+03 -4.664222882419e+03 1.510465673899e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT89.400S Wed Mar 13 17:50:05 2024 -24.64490 -24.64195 -24.64016 -19.18283 -19.15038 -19.15016 -19.14622 -19.14564 -19.13923 -19.13640 -19.13631 -19.12503 -6.85631 -1.19983 -1.15498 -1.15467 -1.09029 -1.04496 -1.04051 -1.03856 -1.03176 -1.02855 -1.02234 -1.01554 -1.00968 -0.59497 -0.58340 -0.57335 -0.56458 -0.56207 -0.56062 -0.55605 -0.55278 -0.54374 -0.53885 -0.52868 -0.50351 -0.49709 -0.45977 -0.44289 -0.44059 -0.43666 -0.42706 -0.41963 -0.41489 -0.41055 -0.40837 -0.39626 -0.39034 -0.38468 -0.38247 -0.37030 -0.36586 -0.34925 -0.34568 -0.34500 -0.33879 -0.33756 -0.33564 -0.33311 -0.32304 -0.01994 0.00040 0.00839 0.02027 0.03419 0.05792 0.06127 0.07345 0.08948 0.09443 0.10234 0.11198 0.11577 0.12286 0.12712 0.13371 0.13952 0.14480 0.14830 0.15405 0.15937 0.16376 0.17046 0.17691 0.18215 0.18575 0.19375 0.19931 0.20482 0.20592 0.21318 0.21622 0.21976 0.22130 0.22495 0.23361 0.23653 0.24507 0.24802 0.25528 0.25714 0.26459 0.27240 0.27341 0.28049 0.28349 0.28384 0.29006 0.29245 0.29542 0.29930 0.31112 0.31857 0.32749 0.33447 0.34333 0.34789 0.35540 0.36084 0.37192 0.39088 0.40125 0.42390 0.42672 0.43323 0.44410 0.44949 0.46073 0.46673 0.48344 0.49157 0.49600 0.50294 0.50781 0.52962 0.52986 0.54204 0.55548 0.55953 0.56235 0.56699 0.57594 0.58066 0.58648 0.59807 0.60610 0.61805 0.62877 0.63626 0.64519 0.64796 0.66045 0.66414 0.67782 0.69112 0.76284 0.91486 0.93474 0.94067 0.95129 0.96814 0.98015 0.98467 0.98640 1.00049 1.00502 1.01529 1.02399 1.03153 1.03555 1.04346 1.04722 1.06026 1.06318 1.07432 1.07661 1.09096 1.09515 1.10455 1.12080 1.12502 1.12656 1.13689 1.15503 1.17593 1.20609 1.23212 1.24915 1.25886 1.27333 1.28475 1.28912 1.29459 1.30897 1.32280 1.32805 1.34751 1.35419 1.36575 1.37199 1.38493 1.38849 1.39454 1.40331 1.41574 1.42412 1.43428 1.44122 1.46061 1.47004 1.48309 1.49451 1.50018 1.50932 1.52893 1.53599 1.54519 1.55960 1.56379 1.57067 1.58287 1.59818 1.61352 1.63835 1.64169 1.65100 1.65524 1.67359 1.68656 1.70770 1.71855 1.73534 1.75777 1.76705 1.79320 1.79492 1.81821 1.82740 1.83419 1.86162 1.91017 1.96148 2.02292 2.02749 2.03112 2.03711 2.04676 2.06009 2.12213 2.15581 2.19302 2.19868 2.20617 2.24148 2.27673 2.29213 2.29786 2.30300 2.31119 2.33778 2.35115 2.37783 2.42172 2.42567 2.45004 2.46321 2.47859 2.52842 2.54026 2.57771 2.63835 2.65377 2.66912 2.69316 2.70560 2.70940 2.71621 2.74688 2.77402 2.77866 2.82851 2.83579 2.86868 2.92407 3.04762 3.06284 3.07885 3.09567 3.10158 3.11039 3.11794 3.12211 3.13030 3.13751 3.14571 3.14693 3.15553 3.17583 3.18627 3.19742 3.23169 3.29334 3.29526 3.30129 3.30526 3.31061 3.32464 3.34077 3.34977 3.35345 3.49724 3.52464 3.65605 3.66949 3.68728 3.69492 3.71972 3.72609 3.76904 3.78411 3.81333 3.81464 3.83991 3.85041 3.85443 3.86323 3.87413 3.87890 3.88840 3.89873 3.90188 3.91469 3.92623 3.92762 3.93397 3.94999 3.97324 3.97472 4.10384 4.23329 4.24988 4.37042 4.65405 4.69931 4.96802 4.96858 5.00197 5.00393 5.01393 5.02535 5.04054 5.10467 5.18322 5.32521 5.36475 5.38071 5.39471 5.41479 5.42660 5.47350 5.48165 5.57227 5.63611 5.64298 5.65800 5.66433 5.66735 5.69055 5.70607 5.73677 5.75187 6.34247 6.39152 6.40483 6.42812 6.52577 6.56191 6.61754 6.65650 6.68130 14.56877 49.86715 49.87326 49.88715 49.90333 49.91220 49.93469 49.93940 49.95041 49.98446 66.84748 66.85645 66.87855 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 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.770684 -0.391498 -0.344563 -0.358011 0.288297 0.327092 0.270272 0.441422 0.302429 0.364150 0.431940 0.348627 0.277737 0.359583 0.305272 0.273897 0.340527 0.393454 0.505283 0.509486 0.307443 0.430459 -0.757044 -0.600584 -0.776873 -0.588802 -0.640598 -0.612802 -0.650526 -0.724244 -0.802505 -0.00000 1.3673 1.8687 0.8651 2.4719 -74.4977 -75.2274 -83.3484 -2.7693 9.8617 7.1790 3.1935 2.4638 -5.6572 -2.7693 9.8617 7.1790 30.5597 31.9207 -3.4817 26.7904 47.6756 -7.6209 8.4707 -8.4001 9.1602 18.8534 -1265.1497 -1418.7436 -925.6800 -9.0375 100.4639 -19.3643 175.5810 36.2722 26.4520 -431.2409 -422.9807 -355.9112 -38.7110 47.4467 -27.4735 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES02 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF36 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9948848 RMSD=1.621e-09 Dipole=-0.7654158,-0.5039441,0.3255161 Quadrupole=4.2204726,3.4491422,-7.6696148,3.4203169,-3.2745385,5.7566487 PG=C01 [X(B1F3H18O9)] 0 1.1958335856 -1.0370816708 0.2774685137 0 1.0121236666 -2.4062050415 -0.0913740602 0 0.0056549392 -0.3460216685 -0.0158764954 0 1.4569722462 -0.97257171 1.6642721501 0 3.1177347881 -0.803436772 -0.3151951047 0 2.0301637605 1.4326422068 -0.3438497054 0 0.0689030308 -0.0746795336 2.602728972 0 0.6203614136 2.0898526468 -1.5280340022 0 -3.6306150421 -0.6070902817 1.2239335862 0 1.1152004172 2.5096195861 0.3362438857 0 -2.3603142775 -1.3263785205 0.6703453591 0 -1.4302435162 0.1022441317 2.3044006177 0 0.4634402171 -1.2486158423 -3.0191821437 0 1.5587134971 -0.543255239 -2.1830744816 0 -0.7431945276 -2.749811127 0.0038055502 0 -1.8383465713 -3.671892967 0.5841474346 0 -1.5826816016 2.300195798 0.2246030633 0 -2.2843275882 0.9606624644 -0.0889425968 0 0.1352827181 0.9100735354 -2.5401811366 0 -0.9794009314 1.7161009609 -1.5615570665 0 -0.3151232459 3.5100366819 2.0850192139 0 -0.3964561565 1.9330945571 2.0847174581 0 2.257760692 -0.4186900637 -0.5107809537 0 1.6344366423 2.3181535047 -0.472653893 0 -2.7039539889 -0.4641336764 1.007348815 0 -0.6927406845 0.4907200611 2.8105755011 0 0.9571291059 -0.4247964069 -2.9504063852 0 -1.7077040566 -2.8430295327 0.1141885085 0 -2.034407221 1.8163565561 -0.4945514759 0 -0.1485284019 1.8069441207 -2.1774615208 0 -0.2764869092 2.7422992421 1.5063643926 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1958,-1.0371,.2775;1.0121,-2.4062,-.0914;.0057,-.346,-.0159;1.457,-.9726,1.6643;3.1177,-.8034,-.3152;2.0302,1.4326,-.3438;.0689,-.0747,2.6027;.6204,2.0899,-1.528;-3.6306,-.6071,1.2239;1.1152,2.5096,.3362;-2.3603,-1.3264,.6703;-1.4302,.1022,2.3044;.4634,-1.2486,-3.0192;1.5587,-.5433,-2.1831;-.7432,-2.7498,.0038;-1.8383,-3.6719,.5841;-1.5827,2.3002,.2246;-2.2843,.9607,-.0889;.1353,.9101,-2.5402;-.9794,1.7161,-1.5616;-.3151,3.51,2.085;-.3965,1.9331,2.0847;2.2578,-.4187,-.5108;1.6344,2.3182,-.4727;-2.704,-.4641,1.0073;-.6927,.4907,2.8106;.9571,-.4248,-2.9504;-1.7077,-2.843,.1142;-2.0344,1.8164,-.4946;-.1485,1.8069,-2.1775;-.2765,2.7423,1.5064; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF36 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 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1130.9224745699 31 31 31 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) -0.0360490142 0.000000 1.429788 0.000000 1.407175 2.294130 0.000000 1.412650 2.309868 2.306900 0.000000 2.024733 2.655666 3.159725 2.589407 0.000000 2.679866 3.979560 2.714746 3.185303 2.486701 0.000000 2.757359 3.685630 2.633386 1.900960 4.282609 3.847192 0.000000 3.656327 4.736244 2.932229 4.502131 4.009860 1.954932 4.696010 0.000000 4.937134 5.149939 3.850681 5.119670 6.924427 6.217947 3.983839 5.737389 0.000000 3.548105 4.935465 3.083791 3.742476 3.925667 1.568300 3.593090 1.973981 5.746707 0.000000 3.589461 3.622096 2.651379 3.960397 5.590508 5.283662 3.346932 5.038644 1.561249 5.187071 0.000000 3.507534 4.242312 2.765218 3.146587 5.326035 4.556052 1.538747 4.779448 2.551901 4.018505 2.361383 0.000000 3.383645 3.195798 3.169241 4.795628 3.815103 4.098923 5.756707 3.659716 5.931010 5.080158 4.646746 5.809595 0.000000 2.535709 2.853866 2.673507 3.872562 2.446879 2.740289 5.034184 2.871035 6.208133 3.982928 4.910607 5.430282 1.547977 0.000000 2.601569 1.791163 2.517810 3.279705 4.335540 5.030437 3.817098 5.256250 3.796994 5.588001 2.255108 3.728135 3.584412 3.866538 0.000000 4.030202 3.191156 3.849908 4.394557 5.796516 6.471695 4.544471 6.610920 3.607571 6.855362 2.404437 4.167725 4.914721 5.383856 1.544794 0.000000 4.342852 5.383592 3.095660 4.692883 5.658430 3.758782 3.744763 2.823009 3.693915 2.708300 3.735698 3.029816 5.225210 4.873447 5.124067 5.988362 0.000000 4.029486 4.711942 2.637571 4.561631 5.687312 4.347710 3.722193 3.432677 2.448261 3.759899 2.410985 2.682244 4.584478 4.627756 4.018869 4.702395 1.544334 0.000000 3.585433 4.214642 2.822533 4.792561 4.096547 2.947461 5.236761 1.628380 5.536455 3.434037 4.640819 5.154943 2.235413 2.065392 4.542945 5.886515 3.539474 3.444654 0.000000 3.961524 4.808432 2.758951 4.854982 4.968703 3.258932 4.652646 1.643184 4.492784 2.935758 4.018083 4.213481 3.604998 3.454417 4.738198 5.862791 1.973698 2.107632 1.688166 0.000000 5.121183 6.442064 4.402936 4.838505 6.012620 3.964258 3.642209 3.993270 5.355809 2.470805 5.438292 3.592307 7.021667 6.177140 6.610627 7.493526 2.555693 3.886282 5.324956 4.117886 0.000000 3.824066 5.054601 3.125469 3.472012 5.059419 3.469420 2.125100 3.756390 4.201580 2.382152 4.059723 2.113999 6.075565 5.307452 5.136149 5.978850 2.236497 3.038829 4.766446 3.698950 1.579038 0.000000 1.459943 2.382799 2.306988 2.383045 0.962205 1.872725 3.821438 3.163648 6.141474 3.255440 4.852378 4.668832 3.193813 1.816796 3.834665 5.344183 4.762576 4.765619 3.223196 4.017546 5.365893 4.394584 0.000000 3.465928 4.780399 3.155852 3.927699 3.459667 0.978428 4.199348 1.481316 6.257494 0.980092 5.526943 4.691967 4.536285 3.334506 5.618221 7.004121 3.291860 4.164941 2.916303 2.894879 3.429732 3.288304 2.807187 0.000000 4.008658 4.334520 2.898779 4.243037 5.979658 5.275923 3.222677 4.899192 0.962313 4.886669 0.987485 1.904066 5.182736 5.324978 3.174271 3.349343 3.084066 1.846073 4.747071 3.785074 4.760453 3.497424 5.188969 5.362198 0.000000 3.509633 4.440726 3.029311 2.841918 5.095587 4.272215 0.971071 4.806765 3.514787 3.669731 3.265461 0.975211 6.192586 5.574468 4.287370 4.857648 3.279245 3.340838 5.430661 4.549646 3.128146 1.641676 4.534743 4.419826 2.865022 0.000000 3.294093 3.478947 3.085932 4.673881 3.428691 3.375740 5.634611 2.908611 6.205299 4.408838 4.992807 5.795715 0.962880 0.982209 4.126035 5.554403 4.894579 4.540321 1.620368 3.203513 6.515907 5.722265 2.764679 3.757895 5.391559 6.062108 0.000000 3.423250 2.762342 3.031100 3.989555 5.256346 5.697616 4.124673 5.696500 3.150959 6.055489 1.742252 3.680849 4.132074 4.608239 0.975271 0.961740 5.145929 3.852510 4.952581 4.911641 6.795948 5.330452 4.689661 6.176739 2.729358 4.406193 4.726619 0.000000 4.378651 5.222445 3.011123 4.962698 5.782738 4.085423 4.194410 2.861937 3.372561 3.330295 3.367489 3.337264 4.691168 4.618376 4.771318 5.596688 0.977415 0.979383 3.116649 1.503858 3.532517 3.057636 4.839256 3.703066 2.811518 3.805423 4.472503 4.710327 0.000000 3.990297 4.842468 3.054748 5.006222 4.577183 2.872096 5.141790 1.045459 5.433413 2.899910 4.776998 4.963455 3.227917 2.904848 5.086804 6.363932 2.840776 3.104793 1.008212 1.038239 4.593149 4.271247 3.677159 2.519260 4.672367 5.187401 2.607794 5.413404 2.527610 0.000000 4.238117 5.542597 3.454641 4.102448 5.235558 3.234058 3.042479 3.230727 4.748511 1.833062 4.647085 2.989633 6.079101 5.270179 5.713036 6.665715 1.882687 3.122604 4.461069 3.310485 0.962162 1.001847 4.525830 2.783530 4.052508 2.635117 5.604918 5.931478 2.819808 3.802872 0.000000 BF3H18O9 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1077,-.7667,-.937;2.439,-.992,-.4668;.4028,-.0816,.07;1.1676,.0275,-2.1037;.8048,-2.5274,-1.8897;-1.4153,-1.6203,-1.2325;.3707,1.7329,-1.8383;-2.1658,-1.4082,.5601;.8064,3.3457,1.7783;-2.4181,-.4189,-1.1294;1.4615,2.0068,1.314;.18,2.597,-.5795;1.024,-2.5796,1.9187;.3886,-2.7179,.514;2.8046,.2934,.7258;3.7849,1.4118,1.1437;-2.197,1.398,.8668;-.8858,1.5802,1.6621;-1.0792,-1.8589,1.686;-1.7832,-.3254,1.7354;-3.2429,1.8929,-1.4119;-1.6719,1.8395,-1.2618;.4111,-2.0289,-1.1669;-2.3055,-1.3684,-.9141;.6365,2.5475,1.2684;-.1669,2.4579,-1.4802;.2058,-2.8229,1.4733;2.9156,1.0473,1.3345;-1.777,1.1784,1.7216;-1.9368,-1.34,1.5779;-2.5314,1.405,-.9859; 0.5008550 0.4780607 0.3947785 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= 394 RedAO= T EigKep= 1.24D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99488482800 -1012.99488483 1 1.009875898136e+03 -4.664222882419e+03 1.510465673899e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT6261S Wed Mar 13 18:05:00 2024 -24.64490 -24.64195 -24.64016 -19.18283 -19.15038 -19.15016 -19.14622 -19.14564 -19.13923 -19.13640 -19.13631 -19.12503 -6.85631 -1.19983 -1.15498 -1.15467 -1.09029 -1.04496 -1.04051 -1.03856 -1.03176 -1.02855 -1.02234 -1.01554 -1.00968 -0.59497 -0.58340 -0.57335 -0.56458 -0.56207 -0.56062 -0.55605 -0.55278 -0.54374 -0.53885 -0.52868 -0.50351 -0.49709 -0.45977 -0.44289 -0.44059 -0.43666 -0.42706 -0.41963 -0.41489 -0.41055 -0.40837 -0.39626 -0.39034 -0.38468 -0.38247 -0.37030 -0.36586 -0.34925 -0.34568 -0.34500 -0.33879 -0.33756 -0.33564 -0.33311 -0.32304 -0.01994 0.00040 0.00839 0.02027 0.03419 0.05792 0.06127 0.07345 0.08948 0.09443 0.10234 0.11198 0.11577 0.12286 0.12712 0.13371 0.13952 0.14480 0.14830 0.15405 0.15937 0.16376 0.17046 0.17691 0.18215 0.18575 0.19375 0.19931 0.20482 0.20592 0.21318 0.21622 0.21976 0.22130 0.22495 0.23361 0.23653 0.24507 0.24802 0.25528 0.25714 0.26459 0.27240 0.27341 0.28049 0.28349 0.28384 0.29006 0.29245 0.29542 0.29930 0.31112 0.31857 0.32749 0.33447 0.34333 0.34789 0.35540 0.36084 0.37192 0.39088 0.40125 0.42390 0.42672 0.43323 0.44410 0.44949 0.46073 0.46673 0.48344 0.49157 0.49600 0.50294 0.50781 0.52962 0.52986 0.54204 0.55548 0.55953 0.56235 0.56699 0.57594 0.58066 0.58648 0.59807 0.60610 0.61805 0.62877 0.63626 0.64519 0.64796 0.66045 0.66414 0.67782 0.69112 0.76284 0.91486 0.93474 0.94067 0.95129 0.96814 0.98015 0.98467 0.98640 1.00049 1.00502 1.01529 1.02399 1.03153 1.03555 1.04346 1.04722 1.06026 1.06318 1.07432 1.07661 1.09096 1.09515 1.10455 1.12080 1.12502 1.12656 1.13689 1.15503 1.17593 1.20609 1.23212 1.24915 1.25886 1.27333 1.28475 1.28912 1.29459 1.30897 1.32280 1.32805 1.34751 1.35419 1.36575 1.37199 1.38493 1.38849 1.39454 1.40331 1.41574 1.42412 1.43428 1.44122 1.46061 1.47004 1.48309 1.49451 1.50018 1.50932 1.52893 1.53599 1.54519 1.55960 1.56379 1.57067 1.58287 1.59818 1.61352 1.63835 1.64169 1.65100 1.65524 1.67359 1.68656 1.70770 1.71855 1.73534 1.75777 1.76705 1.79320 1.79492 1.81821 1.82740 1.83419 1.86162 1.91017 1.96148 2.02292 2.02749 2.03112 2.03711 2.04676 2.06009 2.12213 2.15581 2.19302 2.19868 2.20617 2.24148 2.27673 2.29213 2.29786 2.30300 2.31119 2.33778 2.35115 2.37783 2.42172 2.42567 2.45004 2.46321 2.47859 2.52842 2.54026 2.57771 2.63835 2.65377 2.66912 2.69316 2.70560 2.70940 2.71621 2.74688 2.77402 2.77866 2.82851 2.83579 2.86868 2.92407 3.04762 3.06284 3.07885 3.09567 3.10158 3.11039 3.11794 3.12211 3.13030 3.13751 3.14571 3.14693 3.15553 3.17583 3.18627 3.19742 3.23169 3.29334 3.29526 3.30129 3.30526 3.31061 3.32464 3.34077 3.34977 3.35345 3.49724 3.52464 3.65605 3.66949 3.68728 3.69492 3.71972 3.72609 3.76904 3.78411 3.81333 3.81464 3.83991 3.85041 3.85443 3.86323 3.87413 3.87890 3.88840 3.89873 3.90188 3.91469 3.92623 3.92762 3.93397 3.94999 3.97324 3.97472 4.10384 4.23329 4.24988 4.37042 4.65405 4.69931 4.96802 4.96858 5.00197 5.00393 5.01393 5.02535 5.04054 5.10467 5.18322 5.32521 5.36475 5.38071 5.39471 5.41479 5.42660 5.47350 5.48165 5.57227 5.63611 5.64298 5.65800 5.66433 5.66735 5.69055 5.70607 5.73677 5.75187 6.34247 6.39152 6.40483 6.42812 6.52577 6.56191 6.61754 6.65650 6.68130 14.56877 49.86715 49.87326 49.88715 49.90333 49.91220 49.93469 49.93940 49.95041 49.98446 66.84748 66.85645 66.87855 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 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.770684 -0.391498 -0.344563 -0.358011 0.288297 0.327092 0.270272 0.441422 0.302429 0.364150 0.431940 0.348627 0.277737 0.359583 0.305272 0.273897 0.340527 0.393454 0.505283 0.509486 0.307443 0.430459 -0.757044 -0.600584 -0.776873 -0.588802 -0.640598 -0.612802 -0.650526 -0.724244 -0.802505 -0.00000 1.3673 1.8687 0.8651 2.4719 -74.4977 -75.2274 -83.3484 -2.7693 9.8617 7.1790 3.1935 2.4638 -5.6572 -2.7693 9.8617 7.1790 30.5597 31.9207 -3.4817 26.7904 47.6756 -7.6209 8.4707 -8.4001 9.1602 18.8534 -1265.1497 -1418.7436 -925.6800 -9.0375 100.4639 -19.3643 175.5810 36.2722 26.4520 -431.2409 -422.9807 -355.9112 -38.7110 47.4467 -27.4735 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES02 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF36 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9948848 RMSD=1.621e-09 Dipole=-0.7654158,-0.5039441,0.3255161 Quadrupole=4.2204726,3.4491422,-7.6696148,3.4203169,-3.2745385,5.7566487 PG=C01 [X(B1F3H18O9)] 0 1.1958335856 -1.0370816708 0.2774685137 0 1.0121236666 -2.4062050415 -0.0913740602 0 0.0056549392 -0.3460216685 -0.0158764954 0 1.4569722462 -0.97257171 1.6642721501 0 3.1177347881 -0.803436772 -0.3151951047 0 2.0301637605 1.4326422068 -0.3438497054 0 0.0689030308 -0.0746795336 2.602728972 0 0.6203614136 2.0898526468 -1.5280340022 0 -3.6306150421 -0.6070902817 1.2239335862 0 1.1152004172 2.5096195861 0.3362438857 0 -2.3603142775 -1.3263785205 0.6703453591 0 -1.4302435162 0.1022441317 2.3044006177 0 0.4634402171 -1.2486158423 -3.0191821437 0 1.5587134971 -0.543255239 -2.1830744816 0 -0.7431945276 -2.749811127 0.0038055502 0 -1.8383465713 -3.671892967 0.5841474346 0 -1.5826816016 2.300195798 0.2246030633 0 -2.2843275882 0.9606624644 -0.0889425968 0 0.1352827181 0.9100735354 -2.5401811366 0 -0.9794009314 1.7161009609 -1.5615570665 0 -0.3151232459 3.5100366819 2.0850192139 0 -0.3964561565 1.9330945571 2.0847174581 0 2.257760692 -0.4186900637 -0.5107809537 0 1.6344366423 2.3181535047 -0.472653893 0 -2.7039539889 -0.4641336764 1.007348815 0 -0.6927406845 0.4907200611 2.8105755011 0 0.9571291059 -0.4247964069 -2.9504063852 0 -1.7077040566 -2.8430295327 0.1141885085 0 -2.034407221 1.8163565561 -0.4945514759 0 -0.1485284019 1.8069441207 -2.1774615208 0 -0.2764869092 2.7422992421 1.5063643926 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1958,-1.0371,.2775;1.0121,-2.4062,-.0914;.0057,-.346,-.0159;1.457,-.9726,1.6643;3.1177,-.8034,-.3152;2.0302,1.4326,-.3438;.0689,-.0747,2.6027;.6204,2.0899,-1.528;-3.6306,-.6071,1.2239;1.1152,2.5096,.3362;-2.3603,-1.3264,.6703;-1.4302,.1022,2.3044;.4634,-1.2486,-3.0192;1.5587,-.5433,-2.1831;-.7432,-2.7498,.0038;-1.8383,-3.6719,.5841;-1.5827,2.3002,.2246;-2.2843,.9607,-.0889;.1353,.9101,-2.5402;-.9794,1.7161,-1.5616;-.3151,3.51,2.085;-.3965,1.9331,2.0847;2.2578,-.4187,-.5108;1.6344,2.3182,-.4727;-2.704,-.4641,1.0073;-.6927,.4907,2.8106;.9571,-.4248,-2.9504;-1.7077,-2.843,.1142;-2.0344,1.8164,-.4946;-.1485,1.8069,-2.1775;-.2765,2.7423,1.5064; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/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 9-agua-BF3/ CONF36 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 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1130.9224745699 31 31 31 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) -0.0360490142 0.000000 1.429788 0.000000 1.407175 2.294130 0.000000 1.412650 2.309868 2.306900 0.000000 2.024733 2.655666 3.159725 2.589407 0.000000 2.679866 3.979560 2.714746 3.185303 2.486701 0.000000 2.757359 3.685630 2.633386 1.900960 4.282609 3.847192 0.000000 3.656327 4.736244 2.932229 4.502131 4.009860 1.954932 4.696010 0.000000 4.937134 5.149939 3.850681 5.119670 6.924427 6.217947 3.983839 5.737389 0.000000 3.548105 4.935465 3.083791 3.742476 3.925667 1.568300 3.593090 1.973981 5.746707 0.000000 3.589461 3.622096 2.651379 3.960397 5.590508 5.283662 3.346932 5.038644 1.561249 5.187071 0.000000 3.507534 4.242312 2.765218 3.146587 5.326035 4.556052 1.538747 4.779448 2.551901 4.018505 2.361383 0.000000 3.383645 3.195798 3.169241 4.795628 3.815103 4.098923 5.756707 3.659716 5.931010 5.080158 4.646746 5.809595 0.000000 2.535709 2.853866 2.673507 3.872562 2.446879 2.740289 5.034184 2.871035 6.208133 3.982928 4.910607 5.430282 1.547977 0.000000 2.601569 1.791163 2.517810 3.279705 4.335540 5.030437 3.817098 5.256250 3.796994 5.588001 2.255108 3.728135 3.584412 3.866538 0.000000 4.030202 3.191156 3.849908 4.394557 5.796516 6.471695 4.544471 6.610920 3.607571 6.855362 2.404437 4.167725 4.914721 5.383856 1.544794 0.000000 4.342852 5.383592 3.095660 4.692883 5.658430 3.758782 3.744763 2.823009 3.693915 2.708300 3.735698 3.029816 5.225210 4.873447 5.124067 5.988362 0.000000 4.029486 4.711942 2.637571 4.561631 5.687312 4.347710 3.722193 3.432677 2.448261 3.759899 2.410985 2.682244 4.584478 4.627756 4.018869 4.702395 1.544334 0.000000 3.585433 4.214642 2.822533 4.792561 4.096547 2.947461 5.236761 1.628380 5.536455 3.434037 4.640819 5.154943 2.235413 2.065392 4.542945 5.886515 3.539474 3.444654 0.000000 3.961524 4.808432 2.758951 4.854982 4.968703 3.258932 4.652646 1.643184 4.492784 2.935758 4.018083 4.213481 3.604998 3.454417 4.738198 5.862791 1.973698 2.107632 1.688166 0.000000 5.121183 6.442064 4.402936 4.838505 6.012620 3.964258 3.642209 3.993270 5.355809 2.470805 5.438292 3.592307 7.021667 6.177140 6.610627 7.493526 2.555693 3.886282 5.324956 4.117886 0.000000 3.824066 5.054601 3.125469 3.472012 5.059419 3.469420 2.125100 3.756390 4.201580 2.382152 4.059723 2.113999 6.075565 5.307452 5.136149 5.978850 2.236497 3.038829 4.766446 3.698950 1.579038 0.000000 1.459943 2.382799 2.306988 2.383045 0.962205 1.872725 3.821438 3.163648 6.141474 3.255440 4.852378 4.668832 3.193813 1.816796 3.834665 5.344183 4.762576 4.765619 3.223196 4.017546 5.365893 4.394584 0.000000 3.465928 4.780399 3.155852 3.927699 3.459667 0.978428 4.199348 1.481316 6.257494 0.980092 5.526943 4.691967 4.536285 3.334506 5.618221 7.004121 3.291860 4.164941 2.916303 2.894879 3.429732 3.288304 2.807187 0.000000 4.008658 4.334520 2.898779 4.243037 5.979658 5.275923 3.222677 4.899192 0.962313 4.886669 0.987485 1.904066 5.182736 5.324978 3.174271 3.349343 3.084066 1.846073 4.747071 3.785074 4.760453 3.497424 5.188969 5.362198 0.000000 3.509633 4.440726 3.029311 2.841918 5.095587 4.272215 0.971071 4.806765 3.514787 3.669731 3.265461 0.975211 6.192586 5.574468 4.287370 4.857648 3.279245 3.340838 5.430661 4.549646 3.128146 1.641676 4.534743 4.419826 2.865022 0.000000 3.294093 3.478947 3.085932 4.673881 3.428691 3.375740 5.634611 2.908611 6.205299 4.408838 4.992807 5.795715 0.962880 0.982209 4.126035 5.554403 4.894579 4.540321 1.620368 3.203513 6.515907 5.722265 2.764679 3.757895 5.391559 6.062108 0.000000 3.423250 2.762342 3.031100 3.989555 5.256346 5.697616 4.124673 5.696500 3.150959 6.055489 1.742252 3.680849 4.132074 4.608239 0.975271 0.961740 5.145929 3.852510 4.952581 4.911641 6.795948 5.330452 4.689661 6.176739 2.729358 4.406193 4.726619 0.000000 4.378651 5.222445 3.011123 4.962698 5.782738 4.085423 4.194410 2.861937 3.372561 3.330295 3.367489 3.337264 4.691168 4.618376 4.771318 5.596688 0.977415 0.979383 3.116649 1.503858 3.532517 3.057636 4.839256 3.703066 2.811518 3.805423 4.472503 4.710327 0.000000 3.990297 4.842468 3.054748 5.006222 4.577183 2.872096 5.141790 1.045459 5.433413 2.899910 4.776998 4.963455 3.227917 2.904848 5.086804 6.363932 2.840776 3.104793 1.008212 1.038239 4.593149 4.271247 3.677159 2.519260 4.672367 5.187401 2.607794 5.413404 2.527610 0.000000 4.238117 5.542597 3.454641 4.102448 5.235558 3.234058 3.042479 3.230727 4.748511 1.833062 4.647085 2.989633 6.079101 5.270179 5.713036 6.665715 1.882687 3.122604 4.461069 3.310485 0.962162 1.001847 4.525830 2.783530 4.052508 2.635117 5.604918 5.931478 2.819808 3.802872 0.000000 BF3H18O9 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1077,-.7667,-.937;2.439,-.992,-.4668;.4028,-.0816,.07;1.1676,.0275,-2.1037;.8048,-2.5274,-1.8897;-1.4153,-1.6203,-1.2325;.3707,1.7329,-1.8383;-2.1658,-1.4082,.5601;.8064,3.3457,1.7783;-2.4181,-.4189,-1.1294;1.4615,2.0068,1.314;.18,2.597,-.5795;1.024,-2.5796,1.9187;.3886,-2.7179,.514;2.8046,.2934,.7258;3.7849,1.4118,1.1437;-2.197,1.398,.8668;-.8858,1.5802,1.6621;-1.0792,-1.8589,1.686;-1.7832,-.3254,1.7354;-3.2429,1.8929,-1.4119;-1.6719,1.8395,-1.2618;.4111,-2.0289,-1.1669;-2.3055,-1.3684,-.9141;.6365,2.5475,1.2684;-.1669,2.4579,-1.4802;.2058,-2.8229,1.4733;2.9156,1.0473,1.3345;-1.777,1.1784,1.7216;-1.9368,-1.34,1.5779;-2.5314,1.405,-.9859; 0.5008550 0.4780607 0.3947785 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= 669 RedAO= T EigKep= 3.15D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00206187356 -1013.04428393671 -0.042222063155 -1013.04448864162 -0.000204704908 -1013.04481831356 -0.000329671939 -1013.04483504049 -0.000016726930 -1013.04483660426 -0.000001563772 -1013.04483673077 -0.000000126510 -1013.04483674902 -0.000000018243 -1013.04483674897 0.000000000050 -1013.04483674912 -0.000000000154 -1013.04483675 10 1.009728180234e+03 -4.664503353827e+03 1.510843911288e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT3200S Wed Mar 13 18:11:42 2024 -24.64088 -24.63793 -24.63483 -19.18210 -19.14910 -19.14844 -19.14439 -19.14312 -19.13860 -19.13605 -19.13256 -19.12338 -6.84379 -1.19329 -1.14974 -1.14861 -1.08848 -1.04219 -1.03795 -1.03594 -1.02915 -1.02552 -1.02010 -1.01172 -1.00685 -0.59313 -0.57813 -0.57167 -0.56154 -0.55910 -0.55796 -0.55267 -0.55028 -0.54195 -0.53568 -0.52392 -0.49836 -0.49166 -0.45831 -0.44210 -0.43844 -0.43409 -0.42449 -0.41863 -0.41363 -0.40824 -0.40679 -0.39434 -0.38788 -0.38228 -0.37985 -0.36717 -0.36306 -0.34782 -0.34519 -0.34377 -0.33816 -0.33658 -0.33570 -0.33070 -0.32195 -0.01926 0.00077 0.00828 0.02025 0.03355 0.05754 0.06029 0.07155 0.08845 0.09348 0.10118 0.11148 0.11436 0.12098 0.12486 0.13270 0.13718 0.14372 0.14731 0.15284 0.15719 0.16264 0.16712 0.17523 0.17820 0.18316 0.19225 0.19469 0.19806 0.20176 0.20854 0.21056 0.21688 0.21814 0.22233 0.23013 0.23392 0.23714 0.24403 0.25059 0.25398 0.26207 0.26683 0.26781 0.27041 0.27289 0.28026 0.28470 0.28872 0.29201 0.29386 0.29870 0.31159 0.32192 0.32519 0.32823 0.33755 0.35029 0.35656 0.36250 0.37694 0.38663 0.39785 0.40407 0.41394 0.41923 0.42521 0.43225 0.43705 0.44727 0.45470 0.46845 0.47431 0.48193 0.48588 0.49014 0.50096 0.50881 0.51089 0.51888 0.52519 0.52759 0.53390 0.54051 0.54324 0.55339 0.55453 0.56513 0.56940 0.57465 0.59247 0.59443 0.60594 0.60981 0.61194 0.62456 0.64018 0.64313 0.65274 0.66123 0.66728 0.67944 0.68423 0.69072 0.69820 0.71484 0.72348 0.73403 0.73764 0.75646 0.77744 0.78018 0.79255 0.79741 0.80585 0.81238 0.81825 0.83858 0.84486 0.84823 0.85593 0.87052 0.87669 0.88366 0.90733 0.91112 0.92123 0.92426 0.93402 0.93892 0.94155 0.94707 0.95332 0.96267 0.96590 0.97370 0.97680 0.98754 0.99629 1.00345 1.00490 1.01175 1.01394 1.01983 1.02527 1.03866 1.04122 1.04721 1.04914 1.05657 1.06059 1.07080 1.07450 1.08218 1.08757 1.09822 1.10286 1.10486 1.11107 1.12027 1.12112 1.13700 1.14945 1.15251 1.17229 1.18032 1.18481 1.19180 1.20019 1.20436 1.21389 1.21858 1.22937 1.24069 1.25158 1.25202 1.26713 1.27624 1.27941 1.28649 1.29268 1.30882 1.32105 1.32936 1.33680 1.34651 1.35085 1.35361 1.36311 1.36909 1.37229 1.38352 1.38711 1.39395 1.39770 1.40512 1.42392 1.42802 1.44599 1.44887 1.45887 1.46741 1.47512 1.47865 1.48731 1.50669 1.51136 1.51650 1.52866 1.54066 1.54799 1.56038 1.57092 1.57980 1.58598 1.58818 1.60212 1.61315 1.62236 1.63969 1.64732 1.65796 1.66815 1.67249 1.69566 1.70567 1.73633 1.73881 1.74737 1.75326 1.75792 1.76371 1.78514 1.78633 1.81850 1.83000 1.84450 1.85138 1.86031 1.86424 1.88058 1.90296 1.94868 1.95324 1.99445 2.00601 2.03351 2.04487 2.06300 2.08206 2.09520 2.10780 2.12298 2.14109 2.17045 2.18203 2.18686 2.20042 2.22472 2.23393 2.25824 2.27194 2.30874 2.32271 2.35084 2.36920 2.39552 2.40449 2.54777 2.56767 2.60146 2.68150 2.71908 2.72018 2.73902 2.74825 2.75699 2.76251 2.77728 2.79554 2.80485 2.81237 2.83369 2.85003 2.87959 2.89482 2.90864 2.91539 2.94053 2.96046 2.99835 3.02031 3.02518 3.08288 3.12901 3.14265 3.17179 3.17430 3.19564 3.20792 3.21972 3.24121 3.25768 3.28416 3.29372 3.30257 3.32230 3.32815 3.34824 3.35367 3.36774 3.38226 3.39248 3.40528 3.41325 3.41666 3.43508 3.43720 3.45058 3.45845 3.46374 3.46649 3.47304 3.49065 3.49929 3.50474 3.51295 3.52294 3.52553 3.53397 3.54782 3.55092 3.57296 3.58951 3.59362 3.60217 3.61606 3.64797 3.67113 3.75309 3.78553 3.82301 3.83308 3.86024 3.87720 3.90664 3.92917 3.94802 3.97097 4.00253 4.01063 4.01473 4.04182 4.05170 4.07891 4.09721 4.10325 4.12902 4.14170 4.15720 4.16277 4.19514 4.20602 4.22133 4.23197 4.26147 4.28617 4.29795 4.31079 4.33416 4.33957 4.34904 4.35410 4.37069 4.39008 4.40831 4.42049 4.61625 4.63277 4.64047 4.64085 4.64852 4.67400 4.69007 4.69581 4.70546 4.71703 4.72594 4.73594 4.75828 4.76433 4.77478 4.79457 4.81699 4.82757 4.84431 4.84616 4.86237 4.87558 4.88434 4.89219 4.90482 4.90719 4.93467 4.94506 4.96619 4.97456 4.98813 5.01651 5.03412 5.03760 5.05830 5.07836 5.08479 5.09997 5.10486 5.11057 5.13114 5.15050 5.15473 5.16654 5.17519 5.18510 5.19084 5.21006 5.22240 5.23450 5.24453 5.26245 5.26481 5.26906 5.28464 5.29752 5.30385 5.31510 5.32536 5.33727 5.34367 5.36044 5.38114 5.38568 5.39675 5.39844 5.40811 5.41031 5.42628 5.44104 5.44599 5.45284 5.45801 5.46571 5.47251 5.48515 5.48888 5.51822 5.52487 5.53401 5.54149 5.55292 5.56016 5.57536 5.58057 5.58959 5.59357 5.60096 5.60863 5.62413 5.64752 5.64991 5.68009 5.69380 5.71644 5.73197 5.74099 5.75454 5.76821 5.77724 5.79264 5.81131 5.83314 5.84895 5.86360 5.89188 5.90709 5.93058 5.97385 6.13806 6.46218 6.49406 6.55190 6.57576 6.59119 6.65878 6.66070 6.66478 6.67998 6.68855 6.70327 6.71611 6.72055 6.74732 6.75081 6.80233 6.85185 6.87631 6.89665 6.90957 6.95341 6.95622 6.97014 6.98176 6.98403 7.00342 7.01440 7.02447 7.02661 7.04096 7.05011 7.07026 7.08320 7.10338 7.12286 7.13571 7.15718 7.17116 7.17593 7.26129 7.35342 7.38865 7.41182 7.46267 7.50373 7.68022 8.05275 8.10168 14.35210 14.36204 14.36371 14.37216 14.37974 14.39373 14.40160 14.40281 14.40698 14.41376 14.41658 14.42163 14.42724 14.43329 14.43613 14.44188 14.45131 14.45635 14.46781 14.47088 14.47617 14.48103 14.48679 14.50014 14.50418 14.52352 14.60108 14.65219 14.66007 14.66399 14.66975 14.68010 14.68323 14.70134 14.71471 14.82764 14.87689 14.98789 15.03117 15.04175 15.05694 15.05923 15.06489 15.07086 15.08822 16.06679 19.36576 19.37028 19.38589 19.39037 19.40581 19.40904 19.44891 19.47129 19.49334 19.50730 19.52338 19.53238 19.61161 19.64528 19.69803 50.00464 50.00630 50.01328 50.02286 50.03696 50.06352 50.08595 50.10110 50.17071 67.00359 67.08922 67.10100 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 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.195996 -0.515499 -0.277274 -0.477525 0.242840 0.359703 0.255217 0.555983 0.267623 0.365186 0.464166 0.349263 0.247388 0.395931 0.326215 0.237791 0.335517 0.412163 0.555458 0.602382 0.269098 0.495094 -0.928061 -0.702356 -0.736417 -0.626742 -0.678657 -0.620616 -0.734950 -0.853731 -0.781188 -0.00000 1.0382 1.7224 1.0140 2.2523 -73.9389 -74.3608 -82.3126 -2.4830 9.4101 6.8002 2.9318 2.5100 -5.4418 -2.4830 9.4101 6.8002 27.0264 30.3575 -2.2538 24.9480 45.4711 -6.8188 7.8684 -8.1685 9.3112 18.7742 -1261.5275 -1405.7494 -917.9708 -6.4629 97.2608 -17.1043 166.7995 32.9224 24.5097 -429.6226 -417.5110 -350.9692 -36.9164 45.9998 -26.4648 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES02 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF36 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0448367 RMSD=2.250e-09 Dipole=-0.764935,-0.3824942,0.2319405 Quadrupole=4.0345345,3.1902922,-7.2248267,3.3395681,-3.2079791,5.4264702 PG=C01 [X(B1F3H18O9)] 0 1.1958335856 -1.0370816708 0.2774685137 0 1.0121236666 -2.4062050415 -0.0913740602 0 0.0056549392 -0.3460216685 -0.0158764954 0 1.4569722462 -0.97257171 1.6642721501 0 3.1177347881 -0.803436772 -0.3151951047 0 2.0301637605 1.4326422068 -0.3438497054 0 0.0689030308 -0.0746795336 2.602728972 0 0.6203614136 2.0898526468 -1.5280340022 0 -3.6306150421 -0.6070902817 1.2239335862 0 1.1152004172 2.5096195861 0.3362438857 0 -2.3603142775 -1.3263785205 0.6703453591 0 -1.4302435162 0.1022441317 2.3044006177 0 0.4634402171 -1.2486158423 -3.0191821437 0 1.5587134971 -0.543255239 -2.1830744816 0 -0.7431945276 -2.749811127 0.0038055502 0 -1.8383465713 -3.671892967 0.5841474346 0 -1.5826816016 2.300195798 0.2246030633 0 -2.2843275882 0.9606624644 -0.0889425968 0 0.1352827181 0.9100735354 -2.5401811366 0 -0.9794009314 1.7161009609 -1.5615570665 0 -0.3151232459 3.5100366819 2.0850192139 0 -0.3964561565 1.9330945571 2.0847174581 0 2.257760692 -0.4186900637 -0.5107809537 0 1.6344366423 2.3181535047 -0.472653893 0 -2.7039539889 -0.4641336764 1.007348815 0 -0.6927406845 0.4907200611 2.8105755011 0 0.9571291059 -0.4247964069 -2.9504063852 0 -1.7077040566 -2.8430295327 0.1141885085 0 -2.034407221 1.8163565561 -0.4945514759 0 -0.1485284019 1.8069441207 -2.1774615208 0 -0.2764869092 2.7422992421 1.5063643926