Gaussian 16 GINC-CIBELES2-132 LAMSABHI Optimization 9Agua-BF3 CONF134 gas EM64L-G16RevC.01 29-Sep-2022 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1769,-1.8871,-.0448;.5872,-3.0131,.0811;-1.534,-2.1295,-.0058;.1422,-.9754,1.028;.1604,-1.2255,-1.3415;-.2954,-.3149,-1.5422;1.1527,-1.2673,-1.6329;-1.1157,-.1959,1.8845;3.3666,.8671,-.1029;-.6299,3.0368,.5279;2.5712,-1.3769,-1.9865;3.1401,-.676,-1.5645;-1.0058,.9487,-1.7304;-1.873,.8468,-1.2819;2.8904,-2.2218,-1.6589;-.5614,1.6911,-1.281;3.9664,.4808,-.7857;4.2706,1.2099,-1.3278;-1.8863,.2887,2.236;-2.2073,-.2188,2.9841;.107,2.9402,-.129;.3077,3.8211,-.4514;-1.9317,2.9873,1.5545;-1.8915,2.1239,2.002;-2.7547,2.9667,1.0589;-3.2713,.4551,-.2485;-2.8977,.2756,.6299;-3.5225,-.4108,-.5807;2.169,1.3603,.9769;1.5088,1.9705,.6061;1.6752,.5656,1.2004; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212099/Gau-21002.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212099/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF134 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF134 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 1 1 4 5 5 6 7 8 9 9 10 10 11 11 12 13 13 14 16 17 19 19 19 21 21 23 23 26 26 29 29 2 3 4 5 8 6 7 13 11 19 17 29 21 23 12 15 17 14 16 26 21 18 20 24 27 22 30 24 25 27 28 30 31 1.3666 1.3791 1.4436 1.4943 1.7098 1.0379 1.0351 1.4618 1.466 0.9758 0.9876 1.6863 0.9918 1.6586 0.9964 0.9608 1.621 0.9816 0.975 1.7824 1.826 0.9581 0.9593 1.8501 1.8981 0.9593 1.8563 0.9733 0.9609 0.9713 0.9608 0.9724 0.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 8 20 20 24 10 10 10 16 16 22 10 10 24 19 14 14 27 9 9 30 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 24 26 26 26 29 29 29 3 4 5 4 5 5 8 6 7 7 12 15 15 14 16 16 12 18 18 20 24 27 24 27 27 16 22 30 22 30 30 24 25 25 23 27 28 28 30 31 31 113.7494 109.17 108.5751 107.911 108.9328 108.3797 119.8371 117.2036 116.2836 113.7045 113.4333 107.7585 106.5312 106.304 112.1713 105.7317 107.5621 106.6417 115.658 106.4063 116.6989 96.4639 128.4964 118.5481 84.1638 102.2709 106.7735 110.4659 119.5213 99.7232 117.0509 106.1783 110.7122 104.6809 159.7555 105.2563 101.6948 104.2838 114.9263 105.7633 104.9793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 5 5 4 17 21 11 13 13 19 21 5 5 4 17 21 11 13 13 19 21 6 7 8 9 10 12 14 16 27 30 6 7 8 9 10 12 14 16 27 30 13 11 19 29 23 17 26 21 26 29 13 11 19 29 23 17 26 21 26 29 8 2 10 2 1 4 1 4 1 1 8 2 10 2 1 4 1 4 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.7978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.9676 175.1325 172.0154 172.5999 175.2054 169.3523 171.4125 179.5341 172.5682 181.9538 180.5872 172.3756 183.4457 183.2855 180.5498 176.3985 188.2829 194.7376 180.9582 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 2 3 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 7 7 15 15 6 6 6 14 14 14 6 6 16 16 12 12 18 18 8 8 20 20 24 24 16 16 22 22 30 30 8 20 27 10 10 16 16 22 22 10 25 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 19 19 19 21 21 21 21 21 21 23 23 4 4 4 5 5 5 5 5 5 19 19 19 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 21 21 26 26 26 26 29 29 29 29 26 26 26 26 26 26 23 23 23 23 23 23 24 24 24 29 29 29 29 29 29 24 24 8 8 8 6 7 6 7 6 7 20 24 27 12 15 12 15 14 16 14 16 9 18 9 18 10 22 30 10 22 30 27 28 27 28 30 31 30 31 14 28 14 28 14 28 24 25 24 25 24 25 23 23 23 9 31 9 31 9 31 19 19 -134.8106 -10.723 107.0974 -175.6507 -36.3628 59.9857 -160.7264 -57.1807 82.1071 90.3998 -114.9084 -30.8321 -83.6354 33.3218 56.7648 173.7221 -32.095 82.0154 -171.9703 -57.8599 12.5353 -105.8411 -104.5378 137.0857 -109.3202 133.9269 3.1815 2.1473 -114.6056 114.649 58.8342 -48.4477 -57.6644 -164.9463 -79.1373 34.2462 44.0205 157.404 -41.9783 64.0988 -155.8339 -49.7568 74.1936 -179.7293 69.6689 -41.7961 -164.6249 83.91 -33.5718 -145.0369 68.3621 -148.129 -25.9543 169.3489 56.2207 63.3615 -49.7666 -66.911 179.9609 -62.0558 55.1182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1079.3769229562 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= 1.66D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 33 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00120 0.00204 0.00238 0.00314 0.00363 0.00408 0.00457 0.00596 0.00750 0.00795 0.00858 0.01053 0.01258 0.01300 0.01516 0.01754 0.01913 0.01999 0.02127 0.02455 0.02600 0.02790 0.03104 0.03485 0.03704 0.03732 0.03906 0.04263 0.04548 0.04679 0.04893 0.05254 0.05512 0.05593 0.05779 0.05995 0.06452 0.06555 0.06768 0.06874 0.07525 0.07544 0.07648 0.08202 0.08609 0.08806 0.08920 0.09489 0.09824 0.10269 0.10525 0.10755 0.10993 0.11125 0.11644 0.11691 0.12014 0.12653 0.12928 0.14134 0.15832 0.17939 0.19120 0.19997 0.28964 0.34148 0.39198 0.40012 0.46681 0.47364 0.47930 0.48749 0.49326 0.50429 0.50646 0.51287 0.52028 0.52589 0.53457 0.54945 0.55331 0.55472 0.55579 0.55628 0.55928 0.56788 -9.63130022e-08 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 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 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 2.59246 2.61666 2.75667 2.83539 3.29818 1.93573 1.93483 2.86619 2.86770 1.84735 1.86811 3.23064 1.87605 3.20351 1.87335 1.82012 3.16050 1.84981 1.84558 3.46581 3.49230 1.81486 1.81829 3.63858 3.57605 1.81818 3.53677 1.84009 1.82973 1.84706 1.81903 1.84075 1.83109 2.00933 1.91364 1.88895 1.86992 1.89627 1.88204 1.97392 2.02080 2.01705 1.99512 1.96460 1.91998 1.86178 1.88758 2.01588 1.84478 1.89553 1.88010 2.22444 1.85704 2.00487 1.74566 2.23909 2.13652 1.39857 1.72908 1.86956 1.95274 2.18062 1.61027 2.08680 1.90343 1.90652 1.79467 2.65894 1.85206 1.95572 1.85502 2.10454 1.89874 1.83760 3.05783 3.08347 2.94031 2.94177 2.94445 2.97051 3.00282 2.94664 3.25964 3.00117 3.20683 3.13537 3.00428 3.17326 3.23738 3.15819 3.03274 3.33267 3.63657 3.13754 -2.21339 -0.02156 2.01679 -3.01780 -0.61693 1.07221 -2.81010 -0.94892 1.45195 1.56995 -2.07446 -0.66732 -1.44890 0.61378 0.96461 3.02729 -0.60158 1.43931 -3.01692 -0.97603 0.12022 -2.14871 -1.94074 2.07352 -1.91544 2.33004 0.04053 0.06808 -1.96963 2.02405 0.70864 -1.29029 -1.40564 2.87863 -1.48469 0.58881 0.97594 3.04944 -0.56824 1.60953 -2.71309 -0.53532 1.39646 -2.70895 1.39793 -0.50872 -2.62167 1.75487 -0.22478 -2.13143 1.39746 -2.44779 -0.28758 2.94241 0.85369 1.20321 -0.88552 -1.10746 3.08700 -1.44212 0.57998 -0.00004 -0.00001 0.00004 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00008 0.00006 -0.00020 0.00002 -0.00018 -0.00008 0.00003 0.00028 -0.00013 0.00002 0.00000 -0.00013 -0.00003 0.00022 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 0.00031 0.00020 -0.00000 0.00001 0.00043 -0.00007 0.00000 0.00019 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00004 0.00003 -0.00007 0.00005 -0.00004 0.00009 -0.00015 0.00004 -0.00006 0.00004 0.00013 0.00009 0.00005 -0.00020 0.00022 0.00002 -0.00001 0.00003 0.00030 -0.00008 -0.00027 -0.00005 0.00034 -0.00020 0.00021 0.00005 -0.00002 0.00006 -0.00002 -0.00015 0.00008 0.00024 -0.00007 -0.00004 -0.00052 -0.00001 0.00043 0.00001 0.00019 0.00016 0.00002 0.00001 -0.00001 0.00064 -0.00015 0.00001 -0.00023 0.00013 -0.00018 -0.00003 -0.00008 -0.00005 0.00002 0.00017 -0.00008 0.00009 -0.00011 -0.00006 -0.00004 0.00024 -0.00004 -0.00035 -0.00035 -0.00033 -0.00008 -0.00003 0.00005 0.00009 -0.00004 0.00001 -0.00030 -0.00022 0.00006 -0.00039 -0.00019 -0.00035 -0.00015 -0.00012 -0.00010 -0.00011 -0.00009 0.00005 -0.00034 -0.00007 -0.00046 0.00028 0.00024 0.00032 0.00010 0.00006 0.00014 -0.00020 -0.00045 -0.00040 -0.00065 -0.00030 -0.00002 0.00020 0.00048 0.00045 0.00106 0.00076 0.00137 0.00020 0.00082 0.00024 0.00021 0.00021 0.00018 0.00039 0.00036 -0.00036 -0.00045 -0.00044 0.00002 -0.00029 0.00003 -0.00028 0.00015 -0.00015 0.00028 0.00029 -0.00009 -0.00001 0.00017 -0.00013 0.00040 -0.00003 -0.00003 0.00007 0.00011 -0.00003 -0.00002 0.00010 0.00001 -0.00027 -0.00000 -0.00000 -0.00005 -0.00002 -0.00001 0.00007 -0.00003 -0.00001 -0.00001 -0.00016 0.00013 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00009 -0.00006 0.00006 -0.00006 0.00020 0.00000 0.00004 0.00001 0.00000 -0.00003 -0.00004 0.00005 -0.00003 0.00002 -0.00001 0.00001 0.00014 -0.00000 0.00008 -0.00006 0.00008 -0.00005 -0.00013 -0.00025 0.00009 0.00013 0.00005 -0.00010 0.00002 -0.00001 -0.00017 0.00005 0.00019 0.00009 0.00000 -0.00001 0.00005 -0.00005 0.00002 0.00003 -0.00011 -0.00003 0.00012 0.00023 0.00001 -0.00001 0.00008 -0.00011 0.00004 -0.00010 -0.00003 0.00004 0.00018 -0.00028 0.00013 -0.00000 0.00010 0.00006 0.00012 -0.00002 -0.00010 -0.00008 0.00001 0.00008 -0.00006 0.00001 0.00000 0.00008 0.00000 0.00024 0.00009 0.00010 0.00001 0.00019 0.00009 0.00008 0.00013 0.00003 0.00008 0.00006 -0.00004 0.00010 -0.00000 -0.00015 -0.00004 -0.00003 -0.00008 0.00003 0.00003 0.00010 0.00007 0.00011 0.00007 0.00003 0.00005 0.00016 0.00018 -0.00012 -0.00010 -0.00001 0.00001 -0.00001 0.00001 -0.00004 -0.00008 -0.00000 -0.00004 0.00007 0.00003 -0.00038 -0.00010 -0.00025 -0.00025 -0.00027 0.00004 0.00002 0.00001 -0.00000 0.00027 0.00010 -0.00001 0.00005 -0.00003 -0.00011 0.00022 -0.00010 -0.00001 0.00034 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00005 -0.00001 -0.00001 -0.00005 -0.00004 -0.00002 0.00038 0.00017 -0.00001 -0.00000 0.00027 0.00006 -0.00002 0.00021 -0.00003 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00006 0.00001 0.00002 -0.00001 0.00002 0.00003 0.00005 0.00004 -0.00002 0.00005 0.00014 0.00006 0.00000 -0.00014 0.00019 0.00005 -0.00002 0.00003 0.00044 -0.00009 -0.00018 -0.00011 0.00043 -0.00025 0.00008 -0.00020 0.00008 0.00019 0.00003 -0.00025 0.00010 0.00023 -0.00023 0.00002 -0.00033 0.00008 0.00043 0.00000 0.00024 0.00011 0.00004 0.00004 -0.00012 0.00061 -0.00003 0.00024 -0.00022 0.00012 -0.00010 -0.00014 -0.00004 -0.00015 -0.00001 0.00022 0.00009 -0.00019 0.00002 -0.00006 0.00006 0.00030 0.00008 -0.00037 -0.00045 -0.00041 -0.00007 0.00005 -0.00002 0.00010 -0.00003 0.00009 -0.00029 0.00002 0.00015 -0.00028 -0.00018 -0.00016 -0.00006 -0.00005 0.00003 -0.00008 -0.00001 0.00011 -0.00038 0.00003 -0.00046 0.00013 0.00020 0.00029 0.00001 0.00008 0.00017 -0.00010 -0.00039 -0.00029 -0.00057 -0.00027 0.00003 0.00036 0.00065 0.00033 0.00096 0.00075 0.00138 0.00019 0.00083 0.00020 0.00013 0.00020 0.00014 0.00046 0.00039 -0.00074 -0.00055 -0.00068 -0.00023 -0.00055 0.00007 -0.00026 0.00017 -0.00016 0.00055 0.00039 2.59245 2.61671 2.75664 2.83528 3.29840 1.93562 1.93483 2.86653 2.86768 1.84733 1.86809 3.23061 1.87603 3.20346 1.87333 1.82012 3.16045 1.84977 1.84555 3.46619 3.49247 1.81485 1.81829 3.63885 3.57611 1.81816 3.53697 1.84006 1.82973 1.84705 1.81902 1.84072 1.83107 2.00927 1.91364 1.88897 1.86991 1.89629 1.88207 1.97397 2.02085 2.01703 1.99518 1.96474 1.92004 1.86179 1.88744 2.01607 1.84482 1.89551 1.88013 2.22488 1.85695 2.00469 1.74555 2.23952 2.13627 1.39864 1.72889 1.86964 1.95294 2.18065 1.61002 2.08690 1.90366 1.90628 1.79469 2.65861 1.85214 1.95615 1.85503 2.10478 1.89885 1.83764 3.05788 3.08335 2.94092 2.94174 2.94469 2.97030 3.00295 2.94654 3.25950 3.00113 3.20668 3.13535 3.00449 3.17335 3.23720 3.15821 3.03268 3.33273 3.63687 3.13762 -2.21376 -0.02201 2.01638 -3.01787 -0.61687 1.07219 -2.81000 -0.94896 1.45204 1.56966 -2.07445 -0.66718 -1.44918 0.61360 0.96445 3.02723 -0.60162 1.43934 -3.01700 -0.97604 0.12034 -2.14909 -1.94071 2.07305 -1.91531 2.33024 0.04082 0.06809 -1.96954 2.02422 0.70854 -1.29067 -1.40592 2.87805 -1.48496 0.58883 0.97629 3.05009 -0.56791 1.61049 -2.71234 -0.53394 1.39666 -2.70813 1.39813 -0.50859 -2.62146 1.75500 -0.22432 -2.13104 1.39671 -2.44834 -0.28826 2.94218 0.85314 1.20327 -0.88577 -1.10729 3.08685 -1.44157 0.58037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.001025 0.000270 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.350549e-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 1 1 1 1 4 5 5 6 7 8 9 9 10 10 11 11 12 13 13 14 16 17 19 19 19 21 21 23 23 26 26 29 29 2 3 4 5 8 6 7 13 11 19 17 29 21 23 12 15 17 14 16 26 21 18 20 24 27 22 30 24 25 27 28 30 31 1.3719 1.3847 1.4588 1.5004 1.7453 1.0243 1.0239 1.5167 1.5175 0.9776 0.9886 1.7096 0.9928 1.6952 0.9913 0.9632 1.6725 0.9789 0.9766 1.834 1.848 0.9604 0.9622 1.9255 1.8924 0.9621 1.8716 0.9737 0.9683 0.9774 0.9626 0.9741 0.969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 8 20 20 24 10 10 10 16 16 22 10 10 24 19 14 14 27 9 9 30 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 24 26 26 26 29 29 29 3 4 5 4 5 5 8 6 7 7 12 15 15 14 16 16 12 18 18 20 24 27 24 27 27 16 22 30 22 30 30 24 25 25 23 27 28 28 30 31 31 115.1264 109.6434 108.229 107.1384 108.6483 107.8328 113.0974 115.7835 115.5685 114.3122 112.5635 110.007 106.6723 108.1505 115.5013 105.6981 108.6061 107.7217 127.451 106.4004 114.8708 100.0187 128.2906 122.4138 80.1319 99.0692 107.118 111.884 124.9403 92.2618 119.5649 109.0582 109.2354 102.827 152.3462 106.1152 112.0543 106.285 120.5813 108.7896 105.2865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 5 4 17 21 11 13 13 19 21 5 5 4 17 21 11 13 13 19 6 7 8 9 10 12 14 16 27 30 6 7 8 9 10 12 14 16 27 13 11 19 29 23 17 26 21 26 29 13 11 19 29 23 17 26 21 26 8 2 10 2 1 4 1 4 1 1 8 2 10 2 1 4 1 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.67 168.4673 168.5509 168.7047 170.1978 172.0491 168.8302 186.7637 171.9544 183.7377 179.6433 172.1325 181.8144 185.4884 180.9511 173.7631 190.948 208.3602 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 2 3 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 7 7 15 15 6 6 6 14 14 14 6 6 16 16 12 12 18 18 8 8 20 20 24 24 16 16 22 22 30 30 8 20 27 10 10 16 16 22 22 10 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 19 19 19 21 21 21 21 21 21 23 4 4 4 5 5 5 5 5 5 19 19 19 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 21 21 26 26 26 26 29 29 29 29 26 26 26 26 26 26 23 23 23 23 23 23 24 24 24 29 29 29 29 29 29 24 8 8 8 6 7 6 7 6 7 20 24 27 12 15 12 15 14 16 14 16 9 18 9 18 10 22 30 10 22 30 27 28 27 28 30 31 30 31 14 28 14 28 14 28 24 25 24 25 24 25 23 23 23 9 31 9 31 9 31 19 -126.8179 -1.2354 115.5537 -172.9072 -35.3472 61.4332 -161.0069 -54.3694 83.1906 89.9513 -118.8581 -38.2348 -83.0158 35.1669 55.2683 173.451 -34.4678 82.4665 -172.8568 -55.9225 6.8882 -123.1121 -111.196 118.8037 -109.7467 133.5015 2.3221 3.9006 -112.8513 115.9694 40.602 -73.9279 -80.537 164.9331 -85.0667 33.7362 55.917 174.7199 -32.5576 92.2193 -155.4487 -30.6718 80.0115 -155.2116 80.0955 -29.1476 -150.2105 100.5464 -12.8791 -122.1222 80.0684 -140.2478 -16.4772 168.5879 48.9128 68.9388 -50.7364 -63.4526 176.8723 -82.6274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0325883357 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1769,-1.8871,-.0448;.5872,-3.0132,.0811;-1.534,-2.1295,-.0058;.1422,-.9754,1.028;.1604,-1.2255,-1.3415;-.2955,-.3149,-1.5422;1.1527,-1.2673,-1.6329;-1.1156,-.1959,1.8845;3.3666,.8671,-.1029;-.6299,3.0368,.5279;2.5712,-1.3769,-1.9865;3.1401,-.676,-1.5645;-1.0058,.9487,-1.7304;-1.873,.8468,-1.2819;2.8904,-2.2218,-1.6589;-.5614,1.6911,-1.281;3.9664,.4808,-.7857;4.2706,1.2099,-1.3278;-1.8863,.2887,2.236;-2.2073,-.2188,2.9841;.107,2.9402,-.129;.3077,3.8211,-.4514;-1.9317,2.9873,1.5545;-1.8915,2.1239,2.002;-2.7547,2.9667,1.0589;-3.2713,.4551,-.2485;-2.8977,.2756,.6299;-3.5225,-.4108,-.5807;2.169,1.3604,.9769;1.5088,1.9705,.6061;1.6752,.5656,1.2004; 0.000000 1.366599 0.000000 1.379116 2.299485 0.000000 1.443611 2.290689 2.282660 0.000000 1.494337 2.324153 2.339303 2.382743 0.000000 2.174469 3.270279 2.680959 2.689588 1.037891 0.000000 2.162004 2.511121 3.257201 2.861252 1.035072 1.735617 0.000000 2.731940 3.753497 2.736238 1.709789 3.618744 3.525525 4.320347 0.000000 4.488394 4.776567 5.745014 3.882025 4.024081 4.108501 3.434848 5.016993 0.000000 4.977802 6.187344 5.271968 4.116301 4.720859 3.953665 5.135370 3.539353 4.591010 0.000000 3.403347 3.299798 4.619787 3.892082 2.500226 3.089175 1.466031 5.474681 3.035820 6.004159 0.000000 3.844323 3.832443 5.137058 3.974646 3.038154 3.454542 2.074615 5.498850 2.137509 5.689976 0.996444 0.000000 3.401546 4.638495 3.567769 3.553722 2.497690 1.461784 3.095060 3.793377 4.666252 3.098625 4.274268 4.456001 0.000000 3.446956 4.775911 3.256066 3.566088 2.903868 1.976346 3.707731 3.418596 5.370660 3.101123 5.019184 5.246877 0.981582 0.000000 3.482248 2.993146 4.724075 4.040527 2.923454 3.714790 1.982797 5.719160 3.491357 6.695366 0.960751 1.568674 5.023755 5.678776 0.000000 3.805255 5.030384 4.143613 3.596767 3.005201 2.040377 3.437171 3.726717 4.182880 2.255602 4.441147 4.402818 0.974999 1.559839 5.231537 0.000000 4.829415 4.937455 6.138136 4.475969 4.207906 4.401048 3.419173 5.780593 0.987551 5.420757 2.615252 1.620997 5.082800 5.871878 3.037188 4.712917 0.000000 5.569343 5.778099 6.825853 5.231464 4.777536 4.818658 3.993807 6.427007 1.560501 5.549370 3.164322 2.211461 5.298168 6.154435 3.713609 4.856105 0.958105 0.000000 3.585824 4.654452 3.316266 2.678048 4.390908 4.143681 5.159935 0.975842 5.779049 3.471065 6.361817 6.374847 4.116201 3.561911 6.655075 4.011389 6.589488 7.173264 0.000000 4.009988 4.903588 3.611614 3.149453 5.032917 4.914484 5.805674 1.549634 6.463502 4.372673 6.991579 7.035155 5.003316 4.409760 7.180306 4.954571 7.267428 7.911783 0.959312 0.000000 4.836433 5.976421 5.330150 4.083101 4.338929 3.571443 4.588959 3.922282 3.863138 0.991834 5.306634 4.933329 2.787294 3.103533 6.060942 1.825974 4.623359 4.665489 4.073894 5.002645 0.000000 5.743212 6.860705 6.245073 5.022185 5.126645 4.319803 5.291700 4.859931 4.266707 1.566244 5.873633 5.430086 3.407648 3.780459 6.681756 2.445532 4.965471 4.826084 4.951103 5.869296 0.959285 0.000000 5.421920 6.672435 5.364232 4.503463 5.523703 4.813703 6.146105 3.302705 5.942545 1.658624 7.201448 6.990768 3.975382 3.553937 7.791905 3.405552 6.822499 7.066436 2.783710 3.521209 2.644297 3.119848 0.000000 4.818441 6.018554 4.717068 3.832759 5.158243 4.588751 5.829207 2.448934 5.801488 2.144303 6.933904 6.773176 4.012006 3.523532 7.426581 3.568527 6.692215 7.063537 1.850056 2.559779 3.033341 3.706199 0.973332 0.000000 5.605614 6.919760 5.347477 4.892140 5.642183 4.856230 6.359277 3.656528 6.574830 2.191299 7.517094 7.409466 3.861502 3.278863 8.134790 3.451504 7.399707 7.624766 3.051442 3.762082 3.098532 3.519837 0.960925 1.531283 0.000000 3.886251 5.198591 3.123702 3.915106 3.974370 3.335049 4.945224 3.101674 6.652327 3.774347 6.364924 6.642114 2.751781 1.782352 6.864573 3.152396 7.257724 7.656040 2.849353 3.469286 4.195629 4.917429 3.384949 3.123101 2.878308 0.000000 3.540534 4.823023 2.837007 3.311273 3.935937 3.440729 4.889439 2.229780 6.334685 3.574590 6.283736 6.494292 3.098922 2.243057 6.706584 3.333679 7.011567 7.489278 1.898057 2.502646 4.087053 4.900443 3.023475 2.512208 2.728819 0.971305 0.000000 3.695901 4.909118 2.690476 4.041881 3.847870 3.368627 4.868081 3.451973 7.022918 4.634939 6.327961 6.740058 3.082840 2.189577 6.750400 3.698201 7.544610 7.994794 3.331707 3.804507 4.960515 5.709353 4.317086 3.969297 3.832186 0.960836 1.525503 0.000000 4.134378 4.736263 5.182362 3.092854 4.012011 3.902073 3.840399 3.746233 1.686303 3.293281 4.054153 3.398352 4.192680 4.658701 4.505581 3.558478 2.666705 3.122707 4.379316 5.066943 2.823291 3.399996 4.449242 4.256853 5.179716 5.649617 5.193069 6.160847 0.000000 4.259868 5.095275 5.142300 3.274690 3.978150 3.618525 3.952608 3.635310 2.274082 2.391055 4.365201 3.791625 3.581429 4.032832 4.961301 2.815136 3.193116 3.456254 4.124504 4.925178 1.856311 2.446591 3.710839 3.678859 4.401701 5.086915 4.721269 5.691505 0.972432 0.000000 3.316105 3.904389 4.360890 2.180416 3.458886 3.490080 3.414695 2.972640 2.156457 3.445617 3.838274 3.366340 3.990493 4.339372 4.174013 3.525099 3.033400 3.680074 3.719261 4.344010 3.140896 3.898293 4.358813 3.973871 5.040714 5.155520 4.617408 5.580443 0.961947 1.534446 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6793,-1.7837,-.2956;-1.7596,-2.4211,-.8381;.3745,-2.6251,-.0063;-.2062,-.7816,-1.2208;-1.1118,-1.0989,.9602;-.4075,-.5128,1.4477;-2.0623,-.6891,.9548;1.4682,-.6365,-1.5348;-2.5158,2.2929,-.6884;1.9822,2.3904,.2261;-3.4213,-.1448,.8782;-3.4636,.7577,.4578;.6653,.2685,2.0605;1.5013,-.2036,1.8561;-3.9406,-.7304,.3211;.7546,1.1513,1.6563;-3.4112,2.1987,-.2828;-3.5375,2.961,.2836;2.4398,-.5489,-1.5626;2.7425,-1.1139,-2.2763;1.1028,2.6172,.6248;1.2009,3.4758,1.0413;3.398,1.7889,-.394;3.1457,1.0629,-.9912;3.9189,1.3676,.2949;2.8555,-1.1525,1.1909;2.7551,-1.0996,.2262;2.5897,-2.0499,1.4081;-.9397,2.2224,-1.2839;-.2471,2.4404,-.6371;-.7869,1.3,-1.5104; 0.5242676 0.3942356 0.2929148 -24.65816 -24.63907 -24.63390 -19.16891 -19.16209 -19.15882 -19.15581 -19.14815 -19.14294 -19.13911 -19.13785 -19.13650 -6.86051 -1.20578 -1.16207 -1.15620 -1.06509 -1.06277 -1.05685 -1.04443 -1.04279 -1.03878 -1.02935 -1.02292 -1.01610 -0.59567 -0.59152 -0.58248 -0.57839 -0.56930 -0.56136 -0.56011 -0.55602 -0.55339 -0.54864 -0.53223 -0.50910 -0.49551 -0.46884 -0.45624 -0.44452 -0.44072 -0.43261 -0.42304 -0.41825 -0.40846 -0.40203 -0.40058 -0.39591 -0.38261 -0.37982 -0.37001 -0.36584 -0.36517 -0.36054 -0.35309 -0.34484 -0.34140 -0.33834 -0.33453 -0.32864 -0.02677 -0.00087 0.01054 0.02195 0.03584 0.03891 0.05778 0.06067 0.07618 0.08073 0.09217 0.10308 0.10571 0.11324 0.11514 0.12764 0.13345 0.13530 0.14034 0.14367 0.15014 0.15504 0.15789 0.16861 0.17472 0.18076 0.18297 0.19524 0.19867 0.20414 0.20697 0.21111 0.21235 0.21846 0.22538 0.22734 0.23271 0.23896 0.24517 0.25188 0.25297 0.25645 0.26197 0.26424 0.27189 0.27550 0.27875 0.28464 0.29548 0.29947 0.30307 0.30802 0.31191 0.31716 0.32187 0.32902 0.33579 0.34760 0.35190 0.36671 0.37588 0.38600 0.39278 0.40216 0.41510 0.42138 0.43010 0.43457 0.45460 0.45869 0.46820 0.49144 0.49666 0.50216 0.51692 0.52667 0.52922 0.53490 0.53733 0.54356 0.55821 0.56905 0.58182 0.58392 0.58541 0.59651 0.60668 0.61338 0.62059 0.62871 0.63922 0.64806 0.67300 0.68201 0.69592 0.77852 0.90958 0.92143 0.93874 0.94674 0.94835 0.96510 0.97608 0.98482 0.99173 0.99957 1.00629 1.01744 1.02087 1.02981 1.03389 1.04565 1.05446 1.06112 1.06426 1.06789 1.07421 1.08101 1.09032 1.09933 1.10350 1.10829 1.11852 1.13626 1.19184 1.21679 1.22642 1.24752 1.25576 1.25814 1.26165 1.27727 1.28634 1.29422 1.30304 1.32108 1.32867 1.33528 1.34366 1.34923 1.36116 1.36501 1.38812 1.39497 1.39675 1.41161 1.41545 1.42415 1.42885 1.43929 1.44848 1.45921 1.46828 1.48518 1.49608 1.51240 1.52151 1.53663 1.54512 1.55052 1.56571 1.57766 1.59421 1.60099 1.61823 1.63059 1.63730 1.64684 1.66179 1.68071 1.69772 1.70436 1.72006 1.72397 1.73391 1.75670 1.76090 1.77647 1.82555 1.85381 1.91697 1.97358 1.99500 1.99782 2.01238 2.01328 2.02257 2.03112 2.04656 2.05917 2.11836 2.11897 2.20097 2.22359 2.25128 2.27651 2.28089 2.29753 2.31373 2.32968 2.35586 2.36874 2.38277 2.39552 2.42639 2.48083 2.51629 2.53758 2.53868 2.56464 2.57779 2.59970 2.62550 2.65401 2.67358 2.69776 2.71991 2.73481 2.75373 2.76549 2.79262 2.81226 2.87673 2.88931 3.05550 3.06836 3.07083 3.08679 3.09904 3.11054 3.11533 3.11824 3.13491 3.13897 3.14174 3.15092 3.15900 3.17397 3.20901 3.23913 3.24812 3.26176 3.27830 3.29261 3.29723 3.30718 3.31200 3.32103 3.33070 3.34452 3.47495 3.61890 3.64728 3.67426 3.68142 3.70062 3.71877 3.73442 3.74383 3.78535 3.80540 3.81151 3.81913 3.83063 3.83679 3.84705 3.86975 3.87824 3.88888 3.89388 3.90328 3.90971 3.91945 3.92877 3.93449 3.94852 3.96323 4.00003 4.09685 4.26743 4.27847 4.40739 4.64714 4.67312 4.96272 4.97048 4.98590 5.00072 5.00293 5.01242 5.01511 5.03300 5.06805 5.33184 5.35423 5.36941 5.39126 5.40302 5.41730 5.43725 5.47515 5.59581 5.61184 5.65144 5.65468 5.66299 5.67658 5.68273 5.68977 5.72900 5.87768 6.33350 6.34160 6.38806 6.41053 6.44250 6.46001 6.52755 6.60865 6.67897 14.57797 49.86123 49.87058 49.88032 49.88689 49.90151 49.90965 49.92686 49.93370 49.96303 66.84109 66.85238 66.86285 1-A. 2.9959 3.3272 0.5135 4.5066 -74.0492 -78.7659 -84.8899 -6.6993 -5.1358 9.7231 5.1858 0.4691 -5.6549 -6.6993 -5.1358 9.7231 0.5845 60.2331 -28.9694 8.1884 -14.2774 -2.6124 24.8542 -14.9172 42.1341 7.0252 -2241.8018 -1392.0568 -652.0269 -10.6253 -27.4620 -90.9343 102.3399 -37.8502 37.9109 -589.8398 -500.5633 -349.0204 100.1294 -14.5082 -25.7183 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0937,-1.829,.0152;.6774,-2.9545,.1584;-1.4596,-2.0363,.1077;.2639,-.8557,1.0413;.2095,-1.2194,-1.3219;-.2205,-.3076,-1.5037;1.1822,-1.2962,-1.6322;-1.1093,-.2945,1.9608;3.3775,.8476,-.194;-.7064,3.121,.4961;2.6322,-1.4811,-2.04;3.2277,-.7907,-1.6511;-.974,.998,-1.6717;-1.8354,.9138,-1.2144;2.9561,-2.3329,-1.7282;-.5443,1.7843,-1.2833;4.0231,.4107,-.8019;4.5988,1.093,-1.1562;-1.914,.1561,2.2851;-2.2023,-.3299,3.0639;.0646,3.0925,-.1286;.2601,4.0007,-.3788;-2.1004,2.8376,1.4182;-1.9554,2.0571,1.982;-2.8167,2.5504,.8334;-3.274,.662,-.1051;-2.9284,.2079,.6885;-3.9286,.0709,-.4907;2.0736,1.3176,.8069;1.4391,1.994,.5092;1.5377,.536,1.0089; 0.000000 1.371871 0.000000 1.384674 2.326489 0.000000 1.458767 2.314200 2.288184 0.000000 1.500426 2.328326 2.344624 2.391623 0.000000 2.153512 3.251950 2.668489 2.648006 1.024342 0.000000 2.150728 2.492283 3.248765 2.860924 1.023869 1.720807 0.000000 2.678008 3.676527 2.567239 1.745321 3.656646 3.576765 4.377703 0.000000 4.388255 4.676611 5.639652 3.757898 3.947232 3.999371 3.388709 5.106767 0.000000 5.010881 6.240272 5.226519 4.129481 4.794077 3.998865 5.254319 3.738068 4.724673 0.000000 3.431463 3.290146 4.654416 3.936286 2.540349 3.130838 1.517523 5.604770 3.063705 6.225558 0.000000 3.858264 3.802708 5.159097 4.004683 3.066244 3.484991 2.107152 5.665863 2.197591 5.948877 0.991333 0.000000 3.407591 4.658154 3.550919 3.511143 2.537620 1.516722 3.148568 3.857913 4.597940 3.046030 4.391538 4.566618 0.000000 3.473966 4.812829 3.254676 3.553356 2.957001 2.045397 3.763575 3.474109 5.312233 3.012044 5.135805 5.360179 0.978878 0.000000 3.548852 3.022926 4.791330 4.135260 2.991422 3.773939 2.056870 5.855914 3.556305 6.935905 0.963168 1.567897 5.151996 5.810646 0.000000 3.865881 5.101780 4.167767 3.609222 3.097129 2.128321 3.548545 3.894201 4.176685 2.231421 4.618027 4.582004 0.976638 1.558639 5.422439 0.000000 4.757319 4.841594 6.072573 4.374164 4.179883 4.360800 3.416689 5.871294 0.988560 5.603454 2.654609 1.672463 5.106094 5.894549 3.086183 4.793783 0.000000 5.650585 5.786846 6.935008 5.236195 4.963896 5.030657 4.196141 6.650056 1.574028 5.915050 3.357813 2.381780 5.597345 6.436949 3.842231 5.190952 0.960382 0.000000 3.522301 4.573188 3.123182 2.704405 4.405880 4.175916 5.200075 0.977573 5.884193 3.667337 6.484948 6.544242 4.153110 3.581508 6.783765 4.154568 6.696549 7.425382 0.000000 3.998508 4.860345 3.493166 3.232550 5.083613 4.979069 5.868712 1.553266 6.567697 4.554117 7.123699 7.206142 5.069244 4.470506 7.320192 5.110443 7.365404 8.129492 0.962196 0.000000 4.926115 6.084779 5.355766 4.122699 4.476306 3.678700 4.771796 4.149168 4.002376 0.992763 5.582460 5.234734 2.801187 3.087976 6.352532 1.848046 4.828570 5.060907 4.285260 5.200396 0.000000 5.853712 6.988462 6.296086 5.059804 5.304889 4.478648 5.520726 5.079187 4.437842 1.572762 6.199780 5.777835 3.494453 3.823420 7.014606 2.525406 5.217995 5.280487 5.157947 6.055602 0.962138 0.000000 5.269972 6.546177 5.087601 4.401415 5.413258 4.686614 6.096613 3.329686 6.047034 1.695224 7.280667 7.139624 3.768356 3.271399 7.886867 3.290697 6.950994 7.385822 2.824347 3.571002 2.672996 3.186543 0.000000 4.736687 5.947590 4.529363 3.780829 5.132097 4.555486 5.843960 2.499256 5.885421 2.213581 7.052803 6.940801 3.928676 3.396892 7.560514 3.567604 6.797369 7.330479 1.925452 2.632336 3.099616 3.776245 0.973734 0.000000 5.221416 6.555049 4.838034 4.597216 5.292902 4.513427 6.071788 3.504189 6.505612 2.211972 7.362067 7.339681 3.475821 2.799136 7.983351 3.198585 7.350901 7.814864 2.941913 3.694373 3.085675 3.611072 0.968252 1.517991 0.000000 4.041489 5.363048 3.258565 4.016699 4.141864 3.495769 5.101383 3.141425 6.654665 3.605691 6.574154 6.839076 2.803068 1.834028 7.100544 3.177868 7.334631 7.954330 2.796181 3.489206 4.129686 4.869528 2.903664 2.835663 2.157808 0.000000 3.554987 4.825354 2.744327 3.383248 3.990676 3.522019 4.954299 2.276037 6.399417 3.668887 6.420093 6.661014 3.164549 2.305248 6.850076 3.472300 7.112428 7.800332 1.892363 2.541435 4.236380 5.068694 2.851961 2.457540 2.349642 0.977423 0.000000 4.309572 5.548933 3.300735 4.558792 4.413644 3.862677 5.412285 3.753915 7.353284 4.545310 6.917622 7.300883 3.314255 2.369814 7.396575 3.875246 7.965123 8.614216 3.430911 3.971844 5.020665 5.744717 3.826356 3.735322 3.022836 0.962591 1.552289 0.000000 3.901899 4.540998 4.921528 2.837835 3.800383 3.639088 3.684481 3.749870 1.709581 3.328277 4.031074 3.437761 3.941216 4.419208 4.531194 3.382382 2.685344 3.206313 4.408540 5.108045 2.839340 3.448796 4.484073 4.261623 5.043405 5.464317 5.125048 6.266201 0.000000 4.148372 5.019115 4.980758 3.128161 3.897564 3.479020 3.934072 3.720116 2.359226 2.423522 4.471972 3.952271 3.401658 3.854913 5.101942 2.681619 3.301936 3.683570 4.216083 5.018723 1.871576 2.491082 3.750510 3.700882 4.304280 4.936135 4.722093 5.788892 0.974082 0.000000 3.040043 3.694158 4.051284 1.886932 3.205925 3.180556 3.233934 2.933051 2.220065 3.461418 3.816032 3.419254 3.702333 4.057584 4.211165 3.338783 3.077622 3.790477 3.699652 4.354412 3.162280 3.944964 4.324506 3.932340 4.801024 4.940610 4.489650 5.687381 0.968970 1.544482 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.694,-1.738,-.2104;-1.7751,-2.4202,-.7083;.4078,-2.5209,.09;-.2587,-.736,-1.1771;-1.1253,-1.019,1.034;-.4359,-.3799,1.4408;-2.0827,-.6564,1.0255;1.438,-.8541,-1.5686;-2.5829,2.1859,-.7505;2.0596,2.4377,.09;-3.5221,-.1811,.9529;-3.6124,.6881,.4848;.6979,.4727,1.9775;1.5407,.0095,1.7949;-4.0544,-.816,.4619;.7885,1.3561,1.5711;-3.5098,2.0908,-.4202;-3.8257,2.9653,-.1799;2.4144,-.8075,-1.5809;2.7054,-1.3928,-2.2871;1.1924,2.7651,.4455;1.3275,3.6748,.728;3.4201,1.5502,-.395;3.1506,.8944,-1.0624;3.7193,.9972,.3413;3.0125,-.8744,1.1497;2.7837,-1.1558,.2421;3.1958,-1.6798,1.6439;-.9572,2.0135,-1.2504;-.2303,2.3553,-.6993;-.7657,1.0712,-1.3701; 0.5526994 0.3819333 0.2907983 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= 405 405 405 405 405 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= 1.67D-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 1.17867057e+00 1.30900707e+00 2.02044355e-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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001501526 -0.000790932 -0.003653573 0.005739981 -0.005564314 -0.000271889 -0.008542545 0.001350466 0.000144682 0.003075029 0.008090193 0.004648812 0.000517971 0.001636007 -0.002661537 0.001787290 -0.003639686 0.001369207 -0.003889750 0.000070795 0.001702548 0.002569990 -0.002952703 -0.000809906 -0.000346765 0.001645295 0.001207353 -0.000762583 0.001394094 0.000863615 0.000787508 0.000369881 -0.001374721 0.000442242 -0.000850348 -0.000338021 -0.000533346 0.000741425 -0.001633058 -0.001476959 0.000993595 0.000406406 0.001448695 -0.002898386 0.000154989 0.000577980 0.002034592 0.000582849 0.000539145 -0.002071921 -0.000317583 0.002399572 0.002736182 -0.001379653 -0.001989763 0.003792827 -0.002301512 -0.000942308 -0.001426590 0.002716135 0.002071868 -0.003010421 -0.000888210 0.000814256 0.003174534 -0.000932813 0.001867803 0.001643585 0.000093874 -0.000533262 -0.003248754 0.001751040 -0.003448305 0.000201848 -0.001173819 0.000637946 0.003203293 -0.001728220 0.000845923 -0.000898991 0.003738848 -0.001596686 -0.003382701 -0.000869402 0.003015378 0.000703780 0.000129084 -0.002758353 0.001776610 -0.000691077 -0.003819475 -0.004823253 0.001515549 0.008542545 0.002465154 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99104322414 -1012.99104405488 -0.000000830734 -1012.99104405244 0.000000002443 -1012.99104406755 -0.000000015116 -1012.99104406779 -0.000000000235 -1012.99104406781 -0.000000000025 -1012.99104407 6 1.009877659669e+03 -4.562718028713e+03 1.459562116774e+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) PT25746.200S Fri Sep 30 00:03:55 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.917352 -0.330138 -0.364336 -0.446391 -0.939632 0.548283 0.586007 0.296499 0.414708 0.448116 -0.710182 0.462670 -0.713173 0.377757 0.273423 0.379138 -0.700315 0.274122 -0.672009 0.309530 -0.784637 0.297478 -0.592546 0.350300 0.269481 -0.608765 0.349820 0.269039 -0.602982 0.364184 0.277198 -0.00000 -24.66098 -24.64184 -24.63939 -19.16714 -19.16335 -19.15814 -19.15555 -19.14446 -19.14198 -19.13842 -19.13101 -19.12379 -6.86830 -1.20646 -1.16378 -1.15943 -1.06913 -1.05733 -1.04807 -1.04392 -1.03460 -1.03084 -1.02250 -1.01981 -1.00736 -0.59882 -0.59597 -0.57937 -0.57167 -0.56751 -0.55964 -0.55313 -0.55006 -0.54832 -0.54412 -0.52642 -0.50875 -0.49697 -0.46200 -0.45313 -0.44031 -0.43866 -0.43074 -0.42466 -0.41903 -0.40717 -0.39742 -0.39543 -0.39397 -0.38337 -0.37719 -0.37362 -0.36873 -0.35930 -0.35287 -0.35204 -0.34109 -0.33973 -0.33648 -0.33239 -0.31914 -0.02238 0.00251 0.01407 0.01952 0.03891 0.05257 0.06170 0.06611 0.07316 0.08244 0.09428 0.10394 0.11043 0.11730 0.12036 0.12945 0.13342 0.13841 0.14195 0.14409 0.15454 0.15847 0.16470 0.16603 0.18016 0.18151 0.19139 0.19655 0.20327 0.20409 0.20775 0.21182 0.21482 0.21721 0.22527 0.22968 0.23491 0.23955 0.24376 0.24914 0.25251 0.25426 0.25879 0.26475 0.27200 0.27836 0.28049 0.28764 0.28959 0.29381 0.30207 0.30765 0.31654 0.31816 0.32337 0.32674 0.33580 0.34389 0.35447 0.37091 0.37586 0.37913 0.38977 0.39624 0.41980 0.42692 0.43111 0.43477 0.44887 0.46464 0.47977 0.48465 0.49799 0.50368 0.50920 0.52028 0.52540 0.53236 0.53613 0.54991 0.56209 0.56954 0.57184 0.58593 0.59116 0.60222 0.61112 0.61672 0.62224 0.63012 0.64849 0.65351 0.66272 0.68389 0.70272 0.77138 0.92898 0.93243 0.93730 0.94659 0.95006 0.96209 0.96734 0.97623 0.99238 1.00034 1.00697 1.01170 1.02010 1.03153 1.03703 1.04033 1.04649 1.05528 1.06042 1.06261 1.07147 1.07515 1.08492 1.09585 1.10114 1.11452 1.12395 1.13428 1.18526 1.22774 1.23294 1.25102 1.25947 1.26567 1.28343 1.29510 1.29687 1.30449 1.31801 1.32590 1.33102 1.33989 1.35014 1.35385 1.36415 1.37669 1.38655 1.39074 1.39821 1.40262 1.41261 1.42145 1.42957 1.43789 1.45112 1.45589 1.46277 1.48449 1.49973 1.50389 1.51979 1.53691 1.54941 1.55708 1.56802 1.58045 1.58614 1.59015 1.61053 1.62721 1.64297 1.65296 1.66431 1.68202 1.69846 1.71271 1.72084 1.72967 1.73978 1.77170 1.77745 1.80438 1.84198 1.84866 1.91171 1.96348 1.99878 2.00078 2.01043 2.01257 2.02641 2.03413 2.07167 2.07573 2.12126 2.17552 2.18994 2.20559 2.23582 2.25182 2.26944 2.29046 2.32138 2.32818 2.33705 2.35676 2.37829 2.38198 2.39017 2.45103 2.46958 2.49790 2.52210 2.53360 2.56993 2.57990 2.61983 2.64289 2.66732 2.70261 2.71420 2.73528 2.74234 2.76979 2.80520 2.80944 2.86513 2.87504 3.05128 3.06078 3.07252 3.09283 3.10440 3.11169 3.11279 3.12304 3.12708 3.13570 3.14911 3.15780 3.16261 3.16637 3.20935 3.22116 3.22338 3.26370 3.27402 3.29332 3.29588 3.29953 3.30545 3.32546 3.35007 3.36845 3.46017 3.64414 3.65625 3.67331 3.70267 3.70438 3.71948 3.73045 3.74112 3.78333 3.80402 3.81000 3.81225 3.82143 3.82673 3.84349 3.87622 3.88040 3.88293 3.89123 3.89794 3.90572 3.91908 3.92226 3.93412 3.95276 3.95346 3.99021 4.07940 4.24626 4.26402 4.39519 4.63600 4.66656 4.95892 4.97370 4.98579 4.99492 4.99556 5.00729 5.01184 5.04026 5.06076 5.33810 5.35617 5.38391 5.39427 5.40628 5.42494 5.43223 5.46728 5.55448 5.61363 5.62372 5.63581 5.64417 5.65368 5.66492 5.69077 5.73518 5.82024 6.33486 6.33805 6.38903 6.41753 6.44023 6.46146 6.55559 6.64556 6.66479 14.55374 49.86997 49.87228 49.88287 49.88837 49.89716 49.90984 49.92353 49.92733 49.95805 66.83670 66.84957 66.86087 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.885695 -0.317015 -0.345770 -0.440224 -0.919828 0.550131 0.582105 0.307373 0.407520 0.432605 -0.691847 0.444553 -0.691115 0.367364 0.271271 0.371164 -0.709303 0.288558 -0.676561 0.308763 -0.783321 0.304698 -0.577469 0.327324 0.289542 -0.672132 0.360634 0.298327 -0.640439 0.379640 0.287756 -0.00000 1.10185448e+00 9.33225931e-01 2.02728687e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8006 2.3720 0.5153 3.7062 -71.3351 -74.4562 -84.1631 -11.4508 -1.5397 6.0140 5.3164 2.1953 -7.5116 -11.4508 -1.5397 6.0140 -23.9779 75.8957 -23.6322 5.8065 -25.4658 5.9466 35.6528 -23.7926 24.3222 5.8802 -2322.6594 -1233.2244 -624.7059 -156.9373 34.8508 -98.7937 65.4133 -22.2837 30.3949 -517.2556 -499.3866 -332.7191 37.6490 3.9958 -36.5995 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9910441 6.438E-9 1.563E-5 7.1689359,-3.6745387,-3.4943972,3.640788,-6.6994461,-4.6718695 C01 [X(B1F3H18O9)] -0.5906411 1.3262193 0.1355664 0.000016367 -0.000058007 -0.000060781 -0.000030000 0.000034133 -0.000000933 0.000013588 -0.000005098 0.000005695 0.000014576 0.000017003 0.000014127 -0.000009620 0.000010874 0.000034169 0.000018878 -0.000026265 -0.000005989 -0.000010389 0.000003840 -0.000005902 -0.000030778 0.000019059 0.000010664 0.000012985 -0.000015601 -0.000013405 -0.000016130 -0.000018038 -0.000007769 0.000000674 0.000002210 0.000000085 -0.000001772 -0.000004636 0.000003997 -0.000012856 0.000020475 0.000006753 0.000010694 0.000003190 -0.000009905 -0.000000199 0.000003282 0.000000568 0.000000140 -0.000004900 0.000004341 -0.000003342 0.000005593 -0.000005883 -0.000001469 -0.000002398 0.000010468 0.000028084 0.000025842 0.000022383 -0.000007242 -0.000012187 -0.000017276 -0.000003238 0.000029834 0.000010795 0.000004279 -0.000015062 0.000000042 -0.000003794 -0.000012672 -0.000003309 0.000004358 -0.000005653 0.000003386 0.000016536 0.000010892 -0.000003272 0.000010037 -0.000010900 0.000007203 -0.000020439 -0.000000537 -0.000011927 0.000002966 0.000006580 0.000008850 -0.000017127 0.000005797 -0.000000940 0.000010601 -0.000011319 0.000004949 0.000003633 0.000004668 -0.000001185 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0937,-1.829,.0152;.6774,-2.9545,.1584;-1.4596,-2.0363,.1077;.2639,-.8557,1.0413;.2095,-1.2194,-1.3219;-.2205,-.3076,-1.5037;1.1822,-1.2962,-1.6322;-1.1093,-.2945,1.9608;3.3775,.8476,-.194;-.7064,3.121,.4961;2.6322,-1.4811,-2.04;3.2277,-.7907,-1.6511;-.974,.998,-1.6717;-1.8354,.9138,-1.2144;2.9561,-2.3329,-1.7282;-.5443,1.7843,-1.2833;4.0231,.4107,-.8019;4.5988,1.093,-1.1562;-1.914,.1561,2.2851;-2.2023,-.3299,3.0639;.0646,3.0925,-.1286;.2601,4.0007,-.3788;-2.1004,2.8376,1.4182;-1.9554,2.0571,1.982;-2.8167,2.5504,.8334;-3.274,.662,-.1051;-2.9284,.2079,.6885;-3.9286,.0709,-.4907;2.0736,1.3176,.8069;1.4391,1.994,.5092;1.5377,.536,1.0089; Gaussian 16 GINC-CIBELES2-132 LAMSABHI Optimization 9Agua-BF3 CONF134 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0937,-1.829,.0152;.6774,-2.9545,.1584;-1.4596,-2.0363,.1077;.2639,-.8557,1.0413;.2095,-1.2194,-1.3219;-.2205,-.3076,-1.5037;1.1822,-1.2962,-1.6322;-1.1093,-.2945,1.9608;3.3775,.8476,-.194;-.7064,3.121,.4961;2.6322,-1.4811,-2.04;3.2277,-.7907,-1.6511;-.974,.998,-1.6717;-1.8354,.9138,-1.2144;2.9561,-2.3329,-1.7282;-.5443,1.7843,-1.2833;4.0231,.4107,-.8019;4.5988,1.093,-1.1562;-1.914,.1561,2.2851;-2.2023,-.3299,3.0639;.0646,3.0925,-.1286;.2601,4.0007,-.3788;-2.1004,2.8376,1.4182;-1.9554,2.0571,1.982;-2.8167,2.5504,.8334;-3.274,.662,-.1051;-2.9284,.2079,.6885;-3.9286,.0709,-.4907;2.0736,1.3176,.8069;1.4391,1.994,.5092;1.5377,.536,1.0089; Optimization 9Agua-BF3 CONF134 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF134/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 1 1 1 1 4 5 5 6 7 8 9 9 10 10 11 11 12 13 13 14 16 17 19 19 19 21 21 23 23 26 26 29 29 2 3 4 5 8 6 7 13 11 19 17 29 21 23 12 15 17 14 16 26 21 18 20 24 27 22 30 24 25 27 28 30 31 1.3719 1.3847 1.4588 1.5004 1.7453 1.0243 1.0239 1.5167 1.5175 0.9776 0.9886 1.7096 0.9928 1.6952 0.9913 0.9632 1.6725 0.9789 0.9766 1.834 1.848 0.9604 0.9622 1.9255 1.8924 0.9621 1.8716 0.9737 0.9683 0.9774 0.9626 0.9741 0.969 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 8 20 20 24 10 10 10 16 16 22 10 10 24 19 14 14 27 9 9 30 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 24 26 26 26 29 29 29 3 4 5 4 5 5 8 6 7 7 12 15 15 14 16 16 12 18 18 20 24 27 24 27 27 16 22 30 22 30 30 24 25 25 23 27 28 28 30 31 31 115.1264 109.6434 108.229 107.1384 108.6483 107.8328 113.0974 115.7835 115.5685 114.3122 112.5635 110.007 106.6723 108.1505 115.5013 105.6981 108.6061 107.7217 127.451 106.4004 114.8708 100.0187 128.2906 122.4138 80.1319 99.0692 107.118 111.884 124.9403 92.2618 119.5649 109.0582 109.2354 102.827 152.3462 106.1152 112.0543 106.285 120.5813 108.7896 105.2865 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 5 5 4 17 21 11 13 13 19 21 5 5 4 17 21 11 13 13 19 21 6 7 8 9 10 12 14 16 27 30 6 7 8 9 10 12 14 16 27 30 13 11 19 29 23 17 26 21 26 29 13 11 19 29 23 17 26 21 26 29 8 2 10 2 1 4 1 4 1 1 8 2 10 2 1 4 1 4 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.201 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.67 168.4673 168.5509 168.7047 170.1978 172.0491 168.8302 186.7637 171.9544 183.7377 179.6433 172.1325 181.8144 185.4884 180.9511 173.7631 190.948 208.3602 179.768 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 2 3 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 7 7 15 15 6 6 6 14 14 14 6 6 16 16 12 12 18 18 8 8 20 20 24 24 16 16 22 22 30 30 8 20 27 10 10 16 16 22 22 10 25 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 19 19 19 21 21 21 21 21 21 23 23 4 4 4 5 5 5 5 5 5 19 19 19 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 21 21 26 26 26 26 29 29 29 29 26 26 26 26 26 26 23 23 23 23 23 23 24 24 24 29 29 29 29 29 29 24 24 8 8 8 6 7 6 7 6 7 20 24 27 12 15 12 15 14 16 14 16 9 18 9 18 10 22 30 10 22 30 27 28 27 28 30 31 30 31 14 28 14 28 14 28 24 25 24 25 24 25 23 23 23 9 31 9 31 9 31 19 19 -126.8179 -1.2354 115.5537 -172.9072 -35.3472 61.4332 -161.0069 -54.3694 83.1906 89.9513 -118.8581 -38.2348 -83.0158 35.1669 55.2683 173.451 -34.4678 82.4665 -172.8568 -55.9225 6.8882 -123.1121 -111.196 118.8037 -109.7467 133.5015 2.3221 3.9006 -112.8513 115.9694 40.602 -73.9279 -80.537 164.9331 -85.0667 33.7362 55.917 174.7199 -32.5576 92.2193 -155.4487 -30.6718 80.0115 -155.2116 80.0955 -29.1476 -150.2105 100.5464 -12.8791 -122.1222 80.0684 -140.2478 -16.4772 168.5879 48.9128 68.9388 -50.7364 -63.4526 176.8723 -82.6274 33.2302 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00052 0.00067 0.00085 0.00101 0.00161 0.00170 0.00226 0.00277 0.00286 0.00353 0.00358 0.00429 0.00490 0.00549 0.00559 0.00623 0.00685 0.00734 0.00865 0.00913 0.00961 0.01058 0.01083 0.01141 0.01170 0.01251 0.01364 0.01420 0.01462 0.01525 0.01620 0.01692 0.01716 0.01798 0.02005 0.02050 0.02127 0.02182 0.02233 0.02426 0.02573 0.02659 0.02797 0.02828 0.03229 0.03287 0.03330 0.03691 0.04040 0.04731 0.04952 0.05703 0.06004 0.06182 0.06744 0.07063 0.07112 0.07276 0.08724 0.09057 0.09538 0.12342 0.13004 0.15091 0.16244 0.22324 0.26419 0.31379 0.34106 0.36022 0.40838 0.41584 0.43121 0.44230 0.45234 0.46455 0.46848 0.47572 0.48988 0.49288 0.50781 0.51325 0.53622 0.53860 0.53979 0.54035 0.54581 Angle between quadratic step and forces= 73.60 degrees. 1 2 3 0.00092050 0.00000110 0.00000000 0.00000132 0.00000048 0.00000048 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 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 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 2.59246 2.61666 2.75667 2.83539 3.29818 1.93573 1.93483 2.86619 2.86770 1.84735 1.86811 3.23064 1.87605 3.20351 1.87335 1.82012 3.16050 1.84981 1.84558 3.46581 3.49230 1.81486 1.81829 3.63858 3.57605 1.81818 3.53677 1.84009 1.82973 1.84706 1.81903 1.84075 1.83109 2.00933 1.91364 1.88895 1.86992 1.89627 1.88204 1.97392 2.02080 2.01705 1.99512 1.96460 1.91998 1.86178 1.88758 2.01588 1.84478 1.89553 1.88010 2.22444 1.85704 2.00487 1.74566 2.23909 2.13652 1.39857 1.72908 1.86956 1.95274 2.18062 1.61027 2.08680 1.90343 1.90652 1.79467 2.65894 1.85206 1.95572 1.85502 2.10454 1.89874 1.83760 3.05783 3.08347 2.94031 2.94177 2.94445 2.97051 3.00282 2.94664 3.25964 3.00117 3.20683 3.13537 3.00428 3.17326 3.23738 3.15819 3.03274 3.33267 3.63657 3.13754 -2.21339 -0.02156 2.01679 -3.01780 -0.61693 1.07221 -2.81010 -0.94892 1.45195 1.56995 -2.07446 -0.66732 -1.44890 0.61378 0.96461 3.02729 -0.60158 1.43931 -3.01692 -0.97603 0.12022 -2.14871 -1.94074 2.07352 -1.91544 2.33004 0.04053 0.06808 -1.96963 2.02405 0.70864 -1.29029 -1.40564 2.87863 -1.48469 0.58881 0.97594 3.04944 -0.56824 1.60953 -2.71309 -0.53532 1.39646 -2.70895 1.39793 -0.50872 -2.62167 1.75487 -0.22478 -2.13143 1.39746 -2.44779 -0.28758 2.94241 0.85369 1.20321 -0.88552 -1.10746 3.08700 -1.44212 0.57998 -0.00004 -0.00001 0.00004 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00004 0.00019 -0.00012 0.00080 -0.00016 0.00003 0.00053 -0.00012 -0.00006 -0.00007 0.00030 0.00005 -0.00072 -0.00004 0.00000 -0.00004 -0.00008 0.00001 0.00063 -0.00030 -0.00002 -0.00000 -0.00078 0.00108 -0.00003 0.00034 0.00000 -0.00002 -0.00005 -0.00002 -0.00004 -0.00001 -0.00005 0.00002 0.00001 -0.00007 0.00017 -0.00008 0.00034 0.00027 -0.00000 -0.00013 -0.00010 -0.00030 -0.00010 -0.00024 -0.00004 -0.00001 0.00021 0.00005 0.00169 -0.00014 -0.00032 -0.00064 0.00222 -0.00227 0.00012 -0.00023 0.00010 0.00085 -0.00022 -0.00038 -0.00007 0.00029 -0.00048 0.00008 -0.00038 0.00038 0.00075 0.00003 0.00063 -0.00005 -0.00006 -0.00002 -0.00023 0.00082 0.00015 0.00062 -0.00041 -0.00036 0.00049 0.00016 -0.00038 -0.00005 0.00011 -0.00000 -0.00004 -0.00011 -0.00027 -0.00039 0.00005 0.00044 0.00006 -0.00037 -0.00047 -0.00035 0.00094 0.00106 0.00089 0.00101 0.00093 0.00104 -0.00363 -0.00027 -0.00031 -0.00038 -0.00083 -0.00017 -0.00062 -0.00108 -0.00130 -0.00126 -0.00148 0.00003 -0.00227 0.00068 -0.00162 0.00043 0.00070 0.00126 0.00022 0.00049 0.00105 0.00019 -0.00040 0.00051 -0.00008 0.00000 0.00034 0.00280 0.00314 0.00034 0.00185 0.00282 0.00432 0.00020 0.00170 0.00055 0.00043 0.00023 0.00012 0.00086 0.00075 -0.00216 0.00063 -0.00154 -0.00138 -0.00147 -0.00101 -0.00110 -0.00037 -0.00045 0.00149 0.00111 -0.00012 -0.00004 0.00019 -0.00012 0.00080 -0.00016 0.00003 0.00053 -0.00012 -0.00006 -0.00007 0.00030 0.00005 -0.00072 -0.00004 0.00000 -0.00004 -0.00008 0.00001 0.00063 -0.00030 -0.00002 -0.00000 -0.00078 0.00108 -0.00003 0.00034 0.00000 -0.00002 -0.00005 -0.00002 -0.00004 -0.00001 -0.00005 0.00002 0.00001 -0.00007 0.00017 -0.00008 0.00034 0.00026 0.00000 -0.00013 -0.00010 -0.00030 -0.00010 -0.00024 -0.00004 -0.00001 0.00021 0.00004 0.00169 -0.00015 -0.00032 -0.00064 0.00222 -0.00227 0.00012 -0.00023 0.00010 0.00085 -0.00022 -0.00038 -0.00007 0.00029 -0.00048 0.00008 -0.00038 0.00038 0.00075 0.00003 0.00063 -0.00005 -0.00006 -0.00002 -0.00023 0.00082 0.00015 0.00062 -0.00041 -0.00036 0.00049 0.00016 -0.00038 -0.00005 0.00011 -0.00000 -0.00004 -0.00011 -0.00027 -0.00039 0.00005 0.00044 0.00006 -0.00037 -0.00047 -0.00035 0.00094 0.00106 0.00089 0.00101 0.00093 0.00104 -0.00363 -0.00027 -0.00031 -0.00038 -0.00083 -0.00017 -0.00062 -0.00108 -0.00130 -0.00126 -0.00148 0.00003 -0.00227 0.00068 -0.00162 0.00043 0.00070 0.00126 0.00022 0.00049 0.00105 0.00019 -0.00040 0.00051 -0.00008 0.00000 0.00034 0.00280 0.00314 0.00034 0.00185 0.00281 0.00432 0.00020 0.00170 0.00055 0.00043 0.00023 0.00012 0.00086 0.00075 -0.00216 0.00064 -0.00154 -0.00138 -0.00147 -0.00101 -0.00110 -0.00037 -0.00045 0.00149 0.00111 2.59234 2.61662 2.75686 2.83528 3.29898 1.93557 1.93487 2.86672 2.86758 1.84728 1.86804 3.23094 1.87610 3.20279 1.87331 1.82013 3.16045 1.84973 1.84559 3.46644 3.49200 1.81484 1.81829 3.63779 3.57713 1.81815 3.53711 1.84009 1.82971 1.84701 1.81901 1.84071 1.83108 2.00928 1.91366 1.88897 1.86985 1.89644 1.88196 1.97426 2.02107 2.01705 1.99500 1.96450 1.91969 1.86168 1.88734 2.01584 1.84477 1.89575 1.88014 2.22613 1.85689 2.00455 1.74501 2.24132 2.13426 1.39868 1.72886 1.86966 1.95359 2.18040 1.60990 2.08674 1.90371 1.90604 1.79475 2.65856 1.85244 1.95647 1.85506 2.10517 1.89869 1.83754 3.05782 3.08324 2.94113 2.94191 2.94507 2.97010 3.00247 2.94714 3.25980 3.00079 3.20677 3.13548 3.00428 3.17322 3.23728 3.15792 3.03235 3.33272 3.63701 3.13761 -2.21376 -0.02203 2.01644 -3.01686 -0.61587 1.07310 -2.80909 -0.94800 1.45299 1.56632 -2.07473 -0.66763 -1.44928 0.61295 0.96445 3.02667 -0.60266 1.43801 -3.01818 -0.97751 0.12026 -2.15098 -1.94006 2.07189 -1.91501 2.33074 0.04179 0.06830 -1.96913 2.02509 0.70882 -1.29068 -1.40513 2.87855 -1.48469 0.58915 0.97873 3.05258 -0.56789 1.61138 -2.71028 -0.53101 1.39666 -2.70725 1.39848 -0.50829 -2.62143 1.75498 -0.22392 -2.13069 1.39530 -2.44715 -0.28912 2.94103 0.85221 1.20220 -0.88661 -1.10782 3.08655 -1.44063 0.58109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.003140 0.000920 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.620360e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1080.3199813722 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) -0.0327731705 0.000000 1.371871 0.000000 1.384674 2.326489 0.000000 1.458767 2.314200 2.288184 0.000000 1.500426 2.328326 2.344624 2.391623 0.000000 2.153512 3.251950 2.668489 2.648006 1.024342 0.000000 2.150728 2.492283 3.248765 2.860924 1.023869 1.720807 0.000000 2.678008 3.676527 2.567239 1.745321 3.656646 3.576765 4.377703 0.000000 4.388255 4.676611 5.639652 3.757898 3.947232 3.999371 3.388709 5.106767 0.000000 5.010881 6.240272 5.226519 4.129481 4.794077 3.998865 5.254319 3.738068 4.724673 0.000000 3.431463 3.290146 4.654416 3.936286 2.540349 3.130838 1.517523 5.604770 3.063705 6.225558 0.000000 3.858264 3.802708 5.159097 4.004683 3.066244 3.484991 2.107152 5.665863 2.197591 5.948877 0.991333 0.000000 3.407591 4.658154 3.550919 3.511143 2.537620 1.516722 3.148568 3.857913 4.597940 3.046030 4.391538 4.566618 0.000000 3.473966 4.812829 3.254676 3.553356 2.957001 2.045397 3.763575 3.474109 5.312233 3.012044 5.135805 5.360179 0.978878 0.000000 3.548852 3.022926 4.791330 4.135260 2.991422 3.773939 2.056870 5.855914 3.556305 6.935905 0.963168 1.567897 5.151996 5.810646 0.000000 3.865881 5.101780 4.167767 3.609222 3.097129 2.128321 3.548545 3.894201 4.176685 2.231421 4.618027 4.582004 0.976638 1.558639 5.422439 0.000000 4.757319 4.841594 6.072573 4.374164 4.179883 4.360800 3.416689 5.871294 0.988560 5.603454 2.654609 1.672463 5.106094 5.894549 3.086183 4.793783 0.000000 5.650585 5.786846 6.935008 5.236195 4.963896 5.030657 4.196141 6.650056 1.574028 5.915050 3.357813 2.381780 5.597345 6.436949 3.842231 5.190952 0.960382 0.000000 3.522301 4.573188 3.123182 2.704405 4.405880 4.175916 5.200075 0.977573 5.884193 3.667337 6.484948 6.544242 4.153110 3.581508 6.783765 4.154568 6.696549 7.425382 0.000000 3.998508 4.860345 3.493166 3.232550 5.083613 4.979069 5.868712 1.553266 6.567697 4.554117 7.123699 7.206142 5.069244 4.470506 7.320192 5.110443 7.365404 8.129492 0.962196 0.000000 4.926115 6.084779 5.355766 4.122699 4.476306 3.678700 4.771796 4.149168 4.002376 0.992763 5.582460 5.234734 2.801187 3.087976 6.352532 1.848046 4.828570 5.060907 4.285260 5.200396 0.000000 5.853712 6.988462 6.296086 5.059804 5.304889 4.478648 5.520726 5.079187 4.437842 1.572762 6.199780 5.777835 3.494453 3.823420 7.014606 2.525406 5.217995 5.280487 5.157947 6.055602 0.962138 0.000000 5.269972 6.546177 5.087601 4.401415 5.413258 4.686614 6.096613 3.329686 6.047034 1.695224 7.280667 7.139624 3.768356 3.271399 7.886867 3.290697 6.950994 7.385822 2.824347 3.571002 2.672996 3.186543 0.000000 4.736687 5.947590 4.529363 3.780829 5.132097 4.555486 5.843960 2.499256 5.885421 2.213581 7.052803 6.940801 3.928676 3.396892 7.560514 3.567604 6.797369 7.330479 1.925452 2.632336 3.099616 3.776245 0.973734 0.000000 5.221416 6.555049 4.838034 4.597216 5.292902 4.513427 6.071788 3.504189 6.505612 2.211972 7.362067 7.339681 3.475821 2.799136 7.983351 3.198585 7.350901 7.814864 2.941913 3.694373 3.085675 3.611072 0.968252 1.517991 0.000000 4.041489 5.363048 3.258565 4.016699 4.141864 3.495769 5.101383 3.141425 6.654665 3.605691 6.574154 6.839076 2.803068 1.834028 7.100544 3.177868 7.334631 7.954330 2.796181 3.489206 4.129686 4.869528 2.903664 2.835663 2.157808 0.000000 3.554987 4.825354 2.744327 3.383248 3.990676 3.522019 4.954299 2.276037 6.399417 3.668887 6.420093 6.661014 3.164549 2.305248 6.850076 3.472300 7.112428 7.800332 1.892363 2.541435 4.236380 5.068694 2.851961 2.457540 2.349642 0.977423 0.000000 4.309572 5.548933 3.300735 4.558792 4.413644 3.862677 5.412285 3.753915 7.353284 4.545310 6.917622 7.300883 3.314255 2.369814 7.396575 3.875246 7.965123 8.614216 3.430911 3.971844 5.020665 5.744717 3.826356 3.735322 3.022836 0.962591 1.552289 0.000000 3.901899 4.540998 4.921528 2.837835 3.800383 3.639088 3.684481 3.749870 1.709581 3.328277 4.031074 3.437761 3.941216 4.419208 4.531194 3.382382 2.685344 3.206313 4.408540 5.108045 2.839340 3.448796 4.484073 4.261623 5.043405 5.464317 5.125048 6.266201 0.000000 4.148372 5.019115 4.980758 3.128161 3.897564 3.479020 3.934072 3.720116 2.359226 2.423522 4.471972 3.952271 3.401658 3.854913 5.101942 2.681619 3.301936 3.683570 4.216083 5.018723 1.871576 2.491082 3.750510 3.700882 4.304280 4.936135 4.722093 5.788892 0.974082 0.000000 3.040043 3.694158 4.051284 1.886932 3.205925 3.180556 3.233934 2.933051 2.220065 3.461418 3.816032 3.419254 3.702333 4.057584 4.211165 3.338783 3.077622 3.790477 3.699652 4.354412 3.162280 3.944964 4.324506 3.932340 4.801024 4.940610 4.489650 5.687381 0.968970 1.544482 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.694,-1.738,-.2104;-1.7751,-2.4202,-.7083;.4078,-2.5209,.09;-.2587,-.736,-1.1771;-1.1253,-1.019,1.034;-.4359,-.3799,1.4408;-2.0827,-.6564,1.0255;1.438,-.8541,-1.5686;-2.5829,2.1859,-.7505;2.0596,2.4377,.09;-3.5221,-.1811,.9529;-3.6124,.6881,.4848;.6979,.4727,1.9775;1.5407,.0095,1.7949;-4.0544,-.816,.4619;.7885,1.3561,1.5711;-3.5098,2.0908,-.4202;-3.8257,2.9653,-.1799;2.4144,-.8075,-1.5809;2.7054,-1.3928,-2.2871;1.1924,2.7651,.4455;1.3275,3.6748,.728;3.4201,1.5502,-.395;3.1506,.8944,-1.0624;3.7193,.9972,.3413;3.0125,-.8744,1.1497;2.7837,-1.1558,.2421;3.1958,-1.6798,1.6439;-.9572,2.0135,-1.2504;-.2303,2.3553,-.6993;-.7657,1.0712,-1.3701; 0.5526994 0.3819333 0.2907983 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= 1.67D-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 -1012.99104406781 -1012.99104407 1 1.009877667455e+03 -4.562718059774e+03 1.459562140049e+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= 840000000 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 80.38% of shell-pairs survive, threshold= 0.20 IRatSp=80. 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= 4.50D+01 1.04D+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= 2.38D+00 1.96D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.88D-02 1.49D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.57D-04 1.02D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.40D-07 2.87D-05. 66 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.11D-10 9.74D-07. 9 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.65D-13 2.84D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.59D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 542 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.092 -1.498 94.557 -0.125 0.346 82.968 113.364 -1.647 112.399 1.198 1.653 102.312 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9723S Fri Sep 30 00:25:57 2022 -24.66098 -24.64184 -24.63939 -19.16714 -19.16335 -19.15814 -19.15555 -19.14446 -19.14198 -19.13842 -19.13101 -19.12379 -6.86830 -1.20646 -1.16378 -1.15943 -1.06913 -1.05733 -1.04807 -1.04392 -1.03460 -1.03084 -1.02250 -1.01981 -1.00736 -0.59882 -0.59597 -0.57937 -0.57167 -0.56751 -0.55964 -0.55313 -0.55006 -0.54832 -0.54412 -0.52642 -0.50875 -0.49697 -0.46200 -0.45313 -0.44031 -0.43866 -0.43074 -0.42466 -0.41903 -0.40717 -0.39742 -0.39543 -0.39397 -0.38337 -0.37719 -0.37362 -0.36873 -0.35930 -0.35287 -0.35204 -0.34109 -0.33973 -0.33648 -0.33239 -0.31914 -0.02238 0.00251 0.01407 0.01952 0.03891 0.05257 0.06170 0.06611 0.07316 0.08244 0.09428 0.10394 0.11043 0.11730 0.12036 0.12945 0.13342 0.13841 0.14195 0.14409 0.15454 0.15847 0.16470 0.16603 0.18016 0.18151 0.19139 0.19655 0.20327 0.20409 0.20775 0.21182 0.21482 0.21721 0.22527 0.22968 0.23491 0.23955 0.24376 0.24914 0.25251 0.25426 0.25879 0.26475 0.27200 0.27836 0.28049 0.28764 0.28959 0.29381 0.30207 0.30765 0.31654 0.31816 0.32337 0.32674 0.33580 0.34389 0.35447 0.37091 0.37586 0.37913 0.38977 0.39624 0.41980 0.42692 0.43111 0.43477 0.44887 0.46464 0.47977 0.48465 0.49799 0.50368 0.50920 0.52028 0.52540 0.53236 0.53613 0.54991 0.56209 0.56954 0.57184 0.58593 0.59116 0.60222 0.61112 0.61672 0.62224 0.63012 0.64849 0.65351 0.66272 0.68389 0.70272 0.77138 0.92898 0.93243 0.93730 0.94659 0.95006 0.96209 0.96734 0.97623 0.99238 1.00034 1.00697 1.01170 1.02010 1.03153 1.03703 1.04033 1.04649 1.05528 1.06042 1.06261 1.07147 1.07515 1.08492 1.09585 1.10114 1.11452 1.12395 1.13428 1.18526 1.22774 1.23294 1.25102 1.25947 1.26567 1.28343 1.29510 1.29687 1.30449 1.31801 1.32590 1.33102 1.33989 1.35014 1.35385 1.36415 1.37669 1.38655 1.39074 1.39821 1.40262 1.41261 1.42145 1.42957 1.43789 1.45112 1.45589 1.46277 1.48449 1.49973 1.50389 1.51979 1.53691 1.54941 1.55708 1.56802 1.58045 1.58614 1.59015 1.61053 1.62721 1.64297 1.65296 1.66431 1.68202 1.69846 1.71271 1.72084 1.72967 1.73978 1.77170 1.77745 1.80438 1.84198 1.84866 1.91171 1.96348 1.99878 2.00078 2.01043 2.01257 2.02641 2.03413 2.07167 2.07573 2.12126 2.17552 2.18994 2.20559 2.23582 2.25182 2.26944 2.29046 2.32138 2.32818 2.33705 2.35676 2.37829 2.38198 2.39017 2.45103 2.46958 2.49790 2.52210 2.53360 2.56993 2.57990 2.61983 2.64289 2.66732 2.70261 2.71420 2.73528 2.74234 2.76979 2.80520 2.80944 2.86513 2.87504 3.05128 3.06078 3.07252 3.09283 3.10440 3.11169 3.11279 3.12304 3.12708 3.13570 3.14911 3.15780 3.16261 3.16637 3.20935 3.22116 3.22338 3.26370 3.27402 3.29332 3.29588 3.29953 3.30545 3.32546 3.35007 3.36845 3.46017 3.64414 3.65625 3.67331 3.70267 3.70438 3.71948 3.73045 3.74112 3.78333 3.80402 3.81000 3.81225 3.82143 3.82673 3.84349 3.87622 3.88040 3.88293 3.89123 3.89794 3.90572 3.91908 3.92226 3.93412 3.95276 3.95346 3.99021 4.07940 4.24626 4.26402 4.39519 4.63600 4.66656 4.95892 4.97370 4.98579 4.99492 4.99556 5.00729 5.01184 5.04026 5.06076 5.33810 5.35617 5.38391 5.39427 5.40628 5.42494 5.43223 5.46728 5.55448 5.61363 5.62372 5.63581 5.64417 5.65368 5.66492 5.69077 5.73518 5.82024 6.33486 6.33805 6.38903 6.41753 6.44023 6.46146 6.55559 6.64556 6.66479 14.55374 49.86997 49.87228 49.88287 49.88837 49.89716 49.90984 49.92352 49.92733 49.95805 66.83670 66.84957 66.86087 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.885695 -0.317015 -0.345770 -0.440224 -0.919828 0.550131 0.582105 0.307373 0.407520 0.432605 -0.691847 0.444553 -0.691115 0.367364 0.271271 0.371164 -0.709303 0.288558 -0.676561 0.308763 -0.783321 0.304698 -0.577469 0.327324 0.289542 -0.672132 0.360634 0.298327 -0.640439 0.379640 0.287756 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.885695 -0.317015 -0.345770 -0.440224 0.212408 0.023977 0.047413 -0.013226 -0.060425 -0.046018 0.039398 -0.013171 0.026958 0.00000 1.10185407e+00 9.33226057e-01 2.02728304e-01 1.02091925e+02 -1.49809915e+00 9.45565008e+01 -1.24779084e-01 3.46341655e-01 8.29680826e+01 -3.0721 -2.2830 0.0002 0.0006 0.0012 2.1881 31.3366 36.9958 44.6224 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 31.3165 36.9897 44.6211 49.9449 54.5002 61.3317 69.4421 75.4316 80.7157 89.4034 98.8400 119.3501 147.3078 156.6989 175.8935 182.6628 187.0839 198.5093 226.0717 230.1344 251.1521 279.7691 284.3408 294.7782 302.6762 307.4562 317.8425 327.7121 343.6850 372.0408 384.0761 413.3318 417.9392 450.5167 469.9820 476.3167 494.3505 499.2867 507.3769 525.7842 541.0822 556.3930 605.1651 647.5008 660.7439 693.2074 715.7917 738.6610 749.8914 786.1809 823.2023 874.1173 893.5565 919.4735 994.4529 1035.9510 1108.7923 1121.6737 1139.2913 1346.8227 1635.1031 1645.6545 1651.8746 1656.1706 1683.8583 1698.1192 1704.5279 1720.6808 1750.6968 2650.4812 2776.7183 3270.6692 3292.7498 3379.4964 3530.9925 3571.7570 3593.0587 3605.4874 3644.7850 3671.5517 3761.3674 3781.9745 3862.0802 3874.2390 3876.4091 3880.9906 3898.1407 6.9974 5.8738 5.7064 4.9178 7.2421 7.5799 5.7113 6.1510 7.4743 8.0361 6.7638 4.4528 5.0286 4.3555 1.6842 2.6026 5.7990 3.8772 5.9127 6.3441 5.1897 1.8755 2.8790 5.9919 1.2515 3.5625 5.5180 1.1896 6.9700 1.2210 1.0527 4.7095 1.1177 1.0895 1.0983 1.2817 4.1599 2.9393 4.6390 1.0877 1.1458 1.2876 1.1518 1.0715 1.0703 1.0600 1.8152 1.5140 1.2993 1.1105 1.0642 1.1676 4.1011 1.0898 1.0494 5.7692 1.0937 2.3566 1.2446 1.4630 1.0785 1.0790 1.0767 1.0710 1.0707 1.0706 1.0747 1.0693 1.0611 1.1255 1.0505 1.0664 1.0667 1.0637 1.0590 1.0550 1.0679 1.0680 1.0580 1.0553 1.0723 1.0706 1.0663 1.0691 1.0664 1.0690 1.0673 0.0040 0.0047 0.0067 0.0072 0.0127 0.0168 0.0162 0.0206 0.0287 0.0378 0.0389 0.0374 0.0643 0.0630 0.0307 0.0512 0.1196 0.0900 0.1780 0.1980 0.1929 0.0865 0.1371 0.3068 0.0676 0.1984 0.3284 0.0753 0.4851 0.0996 0.0915 0.4740 0.1150 0.1303 0.1429 0.1713 0.5990 0.4317 0.7036 0.1772 0.1976 0.2348 0.2485 0.2647 0.2753 0.3001 0.5480 0.4867 0.4305 0.4044 0.4249 0.5256 1.9293 0.5428 0.6115 3.6479 0.7922 1.7469 0.9518 1.5635 1.6989 1.7217 1.7311 1.7309 1.7887 1.8190 1.8398 1.8653 1.9162 4.6585 4.7719 6.7209 6.8142 7.1578 7.7790 7.9298 8.1225 8.1803 8.2810 8.3815 8.9383 9.0225 9.3706 9.4543 9.4416 9.4866 9.5552 2.2425 1.1060 1.5081 7.1180 1.2904 1.7827 2.2145 4.0390 4.0940 3.2906 1.3324 2.7260 10.4998 0.0845 74.2812 14.1230 6.4638 55.4241 29.9425 30.2058 23.3785 30.3383 25.8849 18.3812 35.3393 3.8802 42.3503 27.2848 10.0343 251.5624 34.5936 31.3549 74.1725 50.4512 130.3001 12.4732 7.3577 80.0414 4.8218 23.8869 123.7430 32.9532 49.1916 85.1151 14.5063 133.6564 51.2250 39.0249 453.8826 40.3391 140.9579 198.0211 260.0512 89.4929 184.4917 407.2816 123.5330 206.7228 296.6027 182.2554 147.3004 77.1381 34.0222 47.6323 72.4887 35.9794 56.7800 56.1461 30.3346 3235.7352 988.3446 1239.4004 923.9731 940.7049 328.5999 472.0480 755.7963 427.3908 304.2045 373.5511 442.0800 187.3903 83.8711 96.0544 68.3225 100.6729 70.8737 -0.01 0.03 -0.08 -0.07 0.17 -0.15 -0.10 -0.10 -0.11 0.12 0.05 -0.00 0.02 -0.00 -0.05 0.01 0.02 -0.06 0.00 -0.05 0.02 0.14 -0.10 0.13 -0.05 -0.04 0.14 -0.00 -0.01 -0.15 -0.01 -0.10 0.11 -0.02 -0.07 0.17 -0.04 0.09 -0.06 -0.02 0.10 0.03 0.01 -0.08 0.06 -0.04 0.06 -0.12 -0.02 -0.03 0.24 0.02 -0.03 0.28 0.14 -0.15 0.17 0.14 -0.25 0.25 -0.01 0.01 -0.19 -0.01 0.02 -0.22 0.05 -0.02 -0.02 0.11 -0.08 0.02 0.02 0.05 0.05 0.03 0.08 0.17 0.10 0.02 0.17 0.08 0.13 0.22 -0.11 -0.01 -0.06 -0.07 -0.00 -0.13 -0.08 -0.00 -0.10 0.05 -0.01 -0.00 0.12 -0.15 0.03 0.12 0.11 0.06 -0.04 -0.03 -0.05 -0.04 0.01 -0.04 -0.09 0.08 -0.06 -0.06 -0.05 -0.08 -0.03 0.03 -0.08 0.03 0.07 0.20 0.10 -0.01 -0.06 -0.07 -0.11 -0.13 -0.05 -0.04 0.00 -0.11 0.13 -0.08 -0.12 0.10 -0.04 -0.04 -0.04 -0.25 -0.07 0.11 -0.09 0.04 0.11 0.24 0.14 0.10 0.42 -0.03 0.02 -0.05 -0.01 0.01 -0.03 0.10 0.06 -0.12 0.13 0.07 -0.17 0.08 -0.09 0.04 0.06 -0.09 0.04 0.01 -0.10 0.06 -0.19 -0.06 0.03 -0.19 -0.04 0.03 -0.36 -0.08 0.06 -0.02 0.00 0.07 0.05 0.01 -0.03 -0.03 0.01 0.04 0.01 0.10 0.02 -0.02 0.13 0.02 -0.02 0.06 0.01 0.03 0.09 0.03 0.02 0.10 0.03 0.02 0.11 0.02 -0.00 0.04 0.03 0.01 -0.02 -0.04 -0.13 -0.08 0.02 0.12 -0.02 -0.03 -0.05 -0.17 -0.07 -0.12 -0.19 -0.10 0.05 0.08 0.00 0.02 0.03 -0.01 0.13 -0.27 -0.15 0.09 0.08 0.01 -0.17 -0.21 -0.14 -0.34 -0.25 -0.23 0.01 -0.08 -0.05 -0.02 -0.10 -0.04 0.16 0.05 0.00 0.24 0.04 -0.01 0.07 -0.11 -0.05 0.05 -0.10 -0.05 0.05 -0.11 -0.04 -0.04 -0.08 -0.02 -0.05 -0.08 -0.02 -0.11 -0.09 -0.01 -0.04 0.07 0.22 -0.01 0.11 0.16 0.03 0.09 0.17 0.04 0.04 -0.03 0.05 0.01 -0.00 0.06 0.07 -0.05 -0.00 0.04 -0.05 0.05 0.03 -0.02 0.05 0.04 -0.01 0.04 0.01 0.05 0.00 0.09 -0.07 -0.03 -0.10 -0.09 -0.02 -0.03 0.02 0.05 0.07 0.27 0.04 0.01 0.15 0.01 0.04 0.01 -0.00 0.02 -0.01 -0.10 0.04 0.47 -0.00 0.03 -0.03 -0.01 -0.13 -0.06 -0.09 -0.12 -0.21 0.00 0.08 -0.04 0.02 0.14 -0.07 -0.05 -0.01 -0.08 -0.07 -0.00 -0.09 0.02 -0.07 0.18 0.04 -0.07 0.16 -0.00 -0.07 0.18 -0.14 -0.19 0.03 -0.13 -0.10 0.00 -0.38 -0.25 0.01 -0.03 0.01 -0.14 -0.04 0.00 -0.13 -0.03 0.01 -0.14 -0.09 -0.05 0.02 -0.16 0.02 0.07 -0.12 -0.12 -0.07 -0.10 -0.04 0.02 -0.00 -0.06 0.06 -0.02 0.01 -0.03 -0.02 -0.10 0.09 -0.10 0.12 0.04 0.24 -0.12 0.00 0.13 0.16 0.06 -0.03 -0.18 0.02 0.06 -0.17 0.01 -0.03 0.10 -0.10 -0.02 0.11 -0.07 0.09 -0.18 -0.10 -0.03 0.11 -0.07 0.25 -0.19 0.02 0.12 -0.18 -0.17 -0.10 0.17 0.02 -0.09 0.21 -0.01 0.11 0.15 0.00 0.07 0.15 0.01 0.10 0.10 0.07 0.03 0.13 0.07 0.08 0.07 0.06 -0.05 0.05 -0.02 -0.04 0.11 -0.04 -0.12 0.02 -0.05 0.22 0.03 -0.08 0.19 0.06 -0.07 0.20 0.01 -0.02 -0.05 -0.06 -0.10 -0.05 -0.13 -0.00 -0.04 -0.02 -0.02 -0.06 -0.17 -0.23 -0.02 0.08 -0.18 -0.00 0.05 -0.17 -0.02 0.07 -0.10 0.02 -0.01 0.03 -0.07 -0.06 0.05 0.14 0.09 0.04 -0.02 0.15 0.17 -0.07 0.09 0.08 -0.01 0.03 -0.11 0.01 0.04 -0.04 -0.21 0.13 0.41 0.04 0.06 -0.04 -0.12 -0.00 -0.08 -0.07 0.01 -0.07 0.02 0.05 0.10 0.09 0.06 0.12 0.13 0.08 0.03 0.10 0.10 -0.01 0.13 0.06 0.04 0.08 0.06 0.06 0.11 0.06 0.05 0.07 0.09 0.06 0.07 0.08 0.06 0.09 0.09 0.06 -0.01 -0.16 0.28 0.04 -0.11 0.19 0.04 -0.14 0.20 -0.01 -0.03 0.05 -0.08 0.04 0.08 -0.05 -0.10 0.00 0.00 -0.04 0.05 0.06 -0.01 0.07 0.09 -0.02 0.01 0.08 0.05 0.01 -0.00 0.17 0.07 -0.17 0.09 -0.01 0.04 0.02 -0.03 0.06 -0.00 -0.17 -0.00 0.03 -0.09 0.14 -0.02 -0.07 0.13 -0.03 -0.08 0.20 -0.03 -0.29 0.11 -0.03 -0.11 -0.16 0.12 -0.00 -0.08 0.10 0.16 -0.00 0.19 0.03 -0.02 0.30 -0.06 -0.03 -0.03 -0.15 -0.11 -0.02 -0.13 0.14 0.05 0.17 0.14 0.03 0.19 0.16 0.08 0.18 0.09 -0.13 -0.02 0.10 -0.02 -0.05 -0.08 -0.20 -0.07 -0.15 -0.07 -0.01 -0.09 -0.07 -0.09 -0.18 -0.07 -0.01 -0.04 0.03 -0.01 0.03 -0.08 -0.01 0.06 0.14 -0.05 -0.16 0.11 0.03 -0.08 -0.07 0.04 -0.07 -0.09 0.06 -0.07 -0.06 0.03 -0.09 0.14 0.14 -0.04 0.03 -0.02 0.14 -0.18 -0.06 -0.07 -0.02 0.04 -0.05 -0.03 0.01 -0.05 -0.11 0.04 -0.04 -0.12 0.12 -0.11 -0.01 0.07 -0.01 -0.15 -0.05 -0.04 -0.05 -0.03 -0.15 -0.06 -0.13 -0.09 0.07 0.10 -0.18 -0.03 0.15 0.11 -0.23 -0.08 0.09 -0.25 -0.00 0.25 -0.02 -0.04 0.21 -0.00 -0.04 0.17 -0.04 -0.02 0.12 0.12 0.07 0.03 0.08 0.10 0.35 0.15 0.04 -0.04 0.11 -0.09 0.00 0.02 -0.09 -0.12 0.10 -0.12 0.01 -0.04 0.06 0.07 0.04 -0.17 -0.07 -0.10 0.19 0.20 0.02 0.20 -0.15 -0.09 0.04 -0.18 -0.06 0.04 -0.14 -0.08 -0.00 0.09 0.12 -0.08 -0.01 -0.04 -0.00 0.08 -0.02 -0.03 -0.12 0.09 0.12 -0.07 0.06 0.06 -0.14 -0.04 -0.07 -0.15 -0.05 -0.11 -0.31 0.13 0.27 -0.12 -0.05 -0.08 -0.02 -0.00 -0.03 0.01 0.01 -0.05 0.09 0.12 -0.16 0.04 0.14 -0.20 0.07 -0.05 -0.05 0.05 -0.06 -0.01 0.16 0.07 -0.03 0.18 0.12 -0.08 0.07 0.02 -0.03 -0.10 0.05 -0.14 -0.00 0.09 -0.18 -0.16 0.01 -0.17 0.00 -0.08 0.06 0.02 -0.04 0.00 0.02 -0.08 0.10 -0.03 0.12 -0.00 -0.05 0.09 0.05 -0.08 0.12 0.18 0.06 -0.07 -0.16 -0.06 0.30 -0.14 -0.03 0.18 -0.01 -0.12 0.17 -0.05 0.07 0.02 -0.09 0.08 -0.15 0.06 -0.03 -0.10 0.05 -0.20 -0.14 -0.01 -0.19 -0.11 0.04 0.07 -0.07 0.13 0.03 -0.12 0.07 -0.02 -0.17 -0.16 0.11 -0.07 0.13 0.10 -0.08 0.14 0.11 -0.03 -0.01 0.07 0.06 -0.08 0.10 0.13 -0.12 -0.06 -0.17 0.04 -0.14 -0.14 0.00 0.04 0.03 0.05 0.07 0.06 0.01 0.03 -0.00 0.03 0.10 -0.01 -0.08 0.08 0.02 -0.08 0.17 -0.02 -0.12 0.02 -0.15 -0.12 0.00 -0.20 -0.06 0.01 -0.15 -0.16 0.03 -0.01 -0.02 -0.06 0.06 0.05 -0.00 -0.09 -0.11 0.02 -0.04 -0.06 0.13 0.01 -0.00 0.10 0.00 0.07 0.13 0.02 0.01 -0.02 0.08 -0.11 -0.02 0.01 -0.02 0.03 -0.15 -0.03 0.15 0.01 -0.04 0.10 0.02 -0.02 -0.09 0.08 0.32 -0.09 0.09 0.30 0.20 -0.01 -0.07 -0.10 0.04 0.23 -0.02 0.03 -0.03 0.03 0.03 0.06 -0.02 0.10 -0.06 0.04 -0.00 0.05 0.03 -0.18 0.01 -0.00 -0.14 -0.09 0.11 0.04 -0.15 0.08 0.03 -0.13 0.11 0.06 -0.14 -0.26 0.11 0.05 -0.25 0.18 0.03 -0.26 0.06 -0.03 -0.01 -0.12 0.03 0.01 -0.17 0.03 -0.05 -0.12 -0.00 -0.00 -0.01 -0.00 -0.02 0.00 0.03 0.00 -0.02 -0.04 -0.03 -0.00 -0.00 0.02 -0.02 0.02 -0.00 -0.00 0.02 0.02 -0.01 0.01 0.01 -0.08 -0.13 -0.03 0.01 -0.01 0.02 -0.05 0.09 0.04 0.01 -0.00 0.03 0.01 -0.00 -0.05 0.07 0.05 -0.05 0.10 0.03 0.04 0.00 -0.00 -0.08 0.07 0.03 -0.02 0.01 -0.01 -0.00 0.00 0.04 0.01 -0.13 -0.14 -0.03 -0.24 -0.06 -0.00 0.01 -0.02 0.02 0.01 -0.04 0.04 -0.12 0.29 0.17 0.12 0.02 -0.31 -0.39 0.23 0.03 0.21 -0.17 -0.02 0.06 -0.11 0.40 0.33 -0.12 -0.02 -0.01 -0.01 -0.01 -0.00 -0.03 -0.02 -0.01 -0.00 0.01 -0.06 -0.00 -0.01 -0.07 0.07 -0.02 -0.09 0.06 0.03 -0.12 -0.05 0.03 0.03 -0.04 0.04 0.02 -0.03 0.04 0.00 -0.01 0.09 -0.10 -0.02 -0.16 0.15 -0.01 0.02 0.07 0.08 -0.03 -0.03 0.03 -0.08 -0.03 0.06 0.02 -0.03 0.01 0.01 -0.03 -0.06 0.00 -0.05 0.01 0.01 -0.01 0.03 -0.12 0.04 0.04 -0.30 0.03 -0.15 0.09 -0.10 0.02 0.12 -0.22 0.13 0.03 0.02 0.12 0.04 -0.02 0.25 0.12 0.11 -0.01 0.15 0.14 -0.04 0.10 0.09 -0.02 -0.10 -0.00 -0.08 -0.02 0.10 -0.13 -0.26 -0.07 -0.13 -0.04 0.30 -0.15 -0.06 0.22 -0.07 -0.05 0.30 -0.21 0.01 -0.06 -0.02 -0.01 -0.03 -0.02 -0.04 -0.10 0.06 0.06 -0.09 -0.02 0.00 0.01 -0.05 -0.02 0.01 -0.03 0.00 -0.00 -0.04 -0.02 0.09 -0.07 -0.04 0.08 0.03 0.02 -0.13 -0.05 -0.00 -0.01 0.02 -0.02 -0.01 0.02 -0.04 0.07 0.07 -0.03 0.07 0.17 -0.02 -0.01 0.04 -0.00 0.05 0.02 -0.03 0.00 0.01 -0.15 -0.02 -0.08 -0.02 0.18 -0.12 -0.00 0.40 -0.30 0.05 -0.03 -0.04 0.15 -0.04 -0.07 -0.12 -0.17 -0.02 -0.18 -0.21 0.03 -0.08 -0.13 -0.01 0.13 0.02 0.14 0.06 -0.11 0.20 0.34 0.11 0.20 0.01 0.19 -0.00 0.03 0.14 0.01 0.01 0.20 -0.08 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.00 0.01 -0.00 -0.00 0.01 0.01 0.00 0.01 0.01 -0.00 0.03 -0.01 -0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.09 -0.08 -0.07 0.04 0.01 0.07 0.00 -0.01 0.01 0.01 -0.06 -0.10 -0.02 0.03 -0.04 -0.01 0.02 -0.00 -0.07 -0.06 0.14 0.02 0.03 -0.03 -0.08 -0.01 -0.04 0.37 -0.07 0.82 -0.01 0.01 -0.02 -0.01 0.04 -0.05 0.06 0.02 0.11 0.11 -0.01 0.18 0.01 -0.03 -0.02 -0.03 -0.02 -0.01 0.02 -0.04 -0.03 0.01 0.00 0.03 0.01 -0.02 0.04 0.04 0.02 0.04 -0.00 -0.05 -0.11 -0.04 0.00 -0.09 0.04 -0.05 -0.04 -0.01 -0.01 -0.02 0.02 -0.02 -0.05 -0.03 -0.01 0.05 0.01 -0.02 -0.01 -0.04 0.01 -0.04 -0.05 -0.06 0.03 -0.05 0.02 -0.04 -0.07 0.01 0.05 0.04 -0.05 0.01 -0.02 0.04 -0.08 0.03 0.02 -0.01 0.06 -0.03 -0.15 0.05 -0.05 0.17 0.03 -0.05 0.09 -0.07 -0.02 0.15 0.02 -0.05 0.17 0.01 -0.06 -0.04 0.31 -0.16 0.69 -0.06 -0.01 0.07 -0.07 -0.07 0.11 -0.03 0.08 -0.14 -0.02 0.12 -0.28 0.01 0.03 0.01 0.02 0.03 0.01 -0.02 0.03 0.03 0.00 -0.03 -0.07 -0.03 0.05 -0.09 0.01 -0.06 -0.13 0.02 0.09 0.05 0.05 0.08 0.03 0.05 0.10 -0.01 -0.06 -0.00 -0.02 -0.07 -0.06 0.07 -0.00 0.04 -0.10 -0.13 0.02 0.02 -0.07 -0.08 0.06 -0.11 -0.09 0.08 -0.06 -0.07 0.05 0.31 -0.12 -0.21 0.01 -0.01 -0.02 -0.03 0.12 -0.05 -0.10 0.01 0.01 -0.04 0.00 -0.02 -0.03 0.00 0.16 -0.04 0.01 0.14 -0.13 0.03 0.02 -0.04 -0.01 0.15 0.01 0.02 -0.03 0.09 0.02 0.09 0.30 -0.05 -0.22 0.32 0.04 -0.29 -0.02 0.13 -0.05 -0.03 0.16 -0.16 0.06 0.09 -0.03 0.14 0.05 -0.03 0.10 0.15 -0.01 0.09 -0.11 0.12 0.16 -0.14 0.12 0.05 -0.10 0.15 0.01 -0.01 0.00 0.00 0.02 -0.01 0.01 -0.02 0.05 0.02 -0.02 -0.02 0.05 -0.01 -0.09 0.00 -0.02 -0.00 0.02 0.01 0.01 -0.01 -0.02 -0.01 -0.04 -0.05 0.03 -0.01 -0.01 -0.02 -0.13 0.02 0.03 -0.10 0.01 -0.04 0.07 0.17 0.06 -0.04 -0.02 0.01 -0.09 0.04 0.13 0.02 0.02 0.17 0.02 0.04 0.16 -0.02 0.03 -0.08 0.02 0.04 0.22 -0.06 0.05 0.06 -0.28 0.14 -0.57 -0.13 -0.01 0.03 -0.15 -0.02 0.03 0.10 0.22 0.06 0.13 0.25 -0.05 0.05 -0.04 -0.03 -0.04 -0.02 -0.00 0.05 -0.06 -0.04 0.07 -0.05 -0.02 -0.02 -0.00 -0.01 0.13 -0.07 -0.08 -0.05 -0.14 -0.14 -0.08 -0.07 -0.15 -0.03 -0.14 -0.04 0.00 -0.01 -0.01 0.02 -0.02 -0.03 -0.01 -0.02 -0.00 -0.01 0.00 0.01 -0.02 0.00 -0.02 -0.10 0.08 -0.05 -0.04 -0.01 -0.04 -0.04 -0.03 0.08 0.04 -0.00 0.02 -0.02 -0.09 0.06 0.06 0.03 -0.02 0.07 0.03 -0.04 -0.20 0.34 0.04 -0.20 0.31 0.20 -0.02 0.05 0.04 -0.14 0.27 -0.12 0.04 -0.04 0.01 -0.01 -0.06 0.02 -0.04 -0.06 0.05 -0.07 -0.12 0.09 -0.05 -0.14 0.06 -0.08 -0.17 0.16 0.03 0.10 -0.01 0.04 0.09 -0.00 0.14 0.11 -0.05 0.23 -0.21 -0.13 0.12 -0.04 -0.15 -0.07 -0.33 -0.22 -0.03 0.02 0.04 -0.01 -0.01 0.04 -0.04 0.03 -0.01 -0.07 0.02 0.02 -0.01 -0.01 -0.08 -0.07 0.05 0.14 -0.05 -0.00 -0.02 -0.08 0.02 -0.04 -0.03 -0.06 -0.04 -0.08 0.15 -0.08 -0.04 -0.04 -0.09 0.06 -0.08 0.04 -0.03 0.10 0.06 0.32 0.12 -0.11 0.28 0.16 -0.08 -0.01 -0.06 -0.06 0.00 -0.05 -0.02 0.32 0.11 -0.11 -0.01 -0.05 -0.04 0.09 -0.21 0.11 -0.15 -0.24 -0.08 -0.04 -0.05 -0.16 -0.10 -0.11 -0.14 -0.03 0.07 0.07 0.01 0.01 0.25 0.11 0.02 -0.01 0.11 0.03 -0.01 0.10 0.02 -0.00 -0.00 0.02 0.14 -0.02 -0.04 0.16 -0.02 0.05 0.19 -0.16 0.01 -0.02 -0.18 0.06 -0.04 -0.10 0.02 -0.01 -0.05 0.01 0.01 -0.04 -0.03 0.03 -0.01 0.06 0.00 -0.04 0.01 -0.01 -0.07 -0.03 0.01 -0.08 -0.04 0.03 -0.07 0.03 -0.02 0.25 0.05 0.12 -0.01 -0.03 0.01 0.08 -0.10 -0.02 0.10 0.07 -0.05 0.10 0.09 -0.02 -0.07 -0.03 0.04 -0.09 -0.03 -0.07 0.08 0.09 -0.06 -0.07 -0.01 0.08 0.01 -0.09 0.06 -0.12 -0.10 -0.08 0.25 0.13 0.21 0.36 0.33 0.09 0.14 0.03 0.01 0.28 0.02 -0.04 -0.12 -0.12 -0.04 -0.14 -0.13 -0.03 -0.16 -0.13 -0.03 -0.03 0.01 -0.20 0.08 0.03 -0.23 -0.05 0.02 -0.18 -0.07 -0.02 -0.05 -0.08 0.02 -0.07 -0.06 -0.03 0.01 0.01 0.02 0.01 -0.01 0.03 0.02 0.01 0.03 0.02 0.02 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.01 0.01 0.01 0.00 -0.00 -0.01 0.01 0.01 -0.06 0.02 -0.00 0.08 0.07 -0.05 0.06 -0.03 0.02 0.03 -0.02 0.05 -0.10 -0.05 -0.01 -0.14 -0.17 0.15 0.12 -0.03 -0.03 0.02 -0.12 -0.15 -0.05 0.02 0.01 -0.06 0.03 -0.03 -0.01 -0.01 0.01 -0.05 0.01 -0.03 0.05 0.01 -0.07 0.04 -0.07 0.20 -0.03 0.10 0.01 -0.01 0.25 -0.14 -0.29 -0.11 -0.03 -0.04 -0.08 0.01 -0.07 -0.21 0.06 0.70 0.05 -0.05 0.06 -0.01 -0.01 0.06 0.05 -0.05 0.08 -0.01 0.05 -0.04 0.02 -0.00 -0.02 0.02 -0.08 -0.03 0.07 0.08 -0.06 -0.01 -0.03 -0.02 -0.05 0.02 0.00 -0.07 0.01 -0.00 0.01 0.04 0.00 -0.09 -0.04 -0.15 0.07 0.01 0.04 -0.09 0.02 0.12 -0.08 0.04 0.04 -0.06 0.10 -0.02 -0.01 0.00 0.02 0.09 -0.10 0.23 -0.11 -0.04 -0.11 0.04 0.10 -0.14 0.06 0.02 -0.17 0.06 -0.04 0.00 -0.04 -0.02 0.06 0.10 -0.11 0.03 -0.05 -0.02 -0.05 0.08 -0.39 -0.05 0.03 0.03 -0.07 -0.11 0.17 0.18 0.21 0.07 0.05 0.04 -0.01 0.08 0.10 -0.03 -0.52 -0.05 0.06 0.18 -0.01 -0.02 0.19 -0.11 0.02 0.09 -0.02 -0.05 -0.04 -0.03 -0.03 0.06 -0.12 -0.12 -0.08 -0.05 0.00 -0.10 0.05 0.06 -0.02 0.02 0.01 0.00 0.00 -0.05 -0.01 0.07 0.01 0.04 0.03 -0.05 -0.02 -0.02 0.03 0.21 -0.13 -0.07 -0.05 0.05 -0.03 -0.04 0.06 -0.03 0.27 0.16 0.04 0.21 0.04 0.07 -0.06 0.06 -0.02 0.35 0.09 -0.09 -0.02 -0.05 0.04 -0.07 -0.06 -0.02 0.04 -0.02 -0.03 0.01 -0.18 0.09 0.20 -0.15 -0.02 0.21 -0.19 0.11 -0.18 0.18 0.08 -0.03 0.29 -0.08 -0.32 0.05 0.04 -0.10 0.00 0.04 -0.12 -0.07 0.07 0.12 0.07 0.08 -0.01 -0.03 -0.04 0.01 -0.05 -0.04 -0.06 -0.04 0.02 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 -0.01 -0.02 -0.18 0.01 0.02 -0.00 0.01 0.04 0.01 0.02 -0.01 0.02 -0.01 -0.00 0.01 -0.02 0.00 0.01 0.01 -0.02 -0.00 -0.08 -0.03 0.02 0.01 -0.01 0.01 0.02 0.02 -0.01 0.00 0.00 -0.02 0.01 -0.03 -0.08 0.04 0.04 0.64 -0.53 0.02 -0.02 0.00 -0.03 0.01 -0.05 0.02 0.04 0.01 -0.17 -0.09 0.20 0.11 0.16 0.06 -0.03 0.01 -0.03 0.08 -0.21 0.02 0.10 0.15 0.15 -0.03 0.01 0.00 -0.01 -0.02 -0.00 -0.04 0.01 -0.03 0.04 0.01 0.02 -0.02 0.05 0.11 0.06 -0.02 -0.08 0.09 -0.01 0.01 -0.00 0.01 -0.02 -0.02 0.03 0.01 -0.01 -0.02 -0.07 -0.08 -0.07 -0.03 0.00 -0.04 0.05 0.15 -0.11 -0.01 -0.05 0.10 -0.06 -0.03 0.10 -0.08 -0.11 -0.11 -0.01 -0.07 -0.06 -0.02 -0.17 0.13 0.03 -0.10 -0.06 0.10 0.00 -0.08 0.05 -0.07 -0.10 0.01 -0.08 -0.03 -0.07 -0.06 -0.26 0.13 0.17 -0.02 -0.02 0.15 0.10 -0.39 -0.12 0.10 0.07 -0.05 -0.01 0.15 0.13 0.27 0.09 0.07 0.01 0.04 0.06 0.22 -0.03 -0.41 -0.16 -0.06 -0.04 0.00 -0.02 0.02 -0.08 -0.04 -0.06 0.01 -0.13 0.01 -0.01 0.00 0.02 -0.06 0.06 0.00 -0.05 -0.10 0.04 0.05 0.07 -0.03 0.06 -0.04 -0.04 0.06 -0.04 -0.03 0.10 -0.11 0.00 0.06 0.08 -0.23 -0.09 0.12 -0.12 0.05 0.02 -0.04 0.18 -0.11 -0.10 0.21 -0.07 0.04 0.03 -0.01 0.02 0.02 -0.04 -0.14 0.20 -0.02 0.03 0.04 0.03 -0.20 -0.16 0.18 -0.34 -0.16 0.00 0.01 0.02 0.02 -0.08 0.05 -0.04 -0.14 -0.00 0.01 -0.25 0.06 -0.15 0.08 -0.06 -0.04 0.06 -0.01 -0.08 -0.02 -0.13 -0.05 -0.03 -0.00 -0.00 0.00 -0.10 0.02 0.19 0.08 0.04 0.28 -0.02 -0.03 0.21 -0.04 0.06 0.26 -0.03 0.02 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 0.01 -0.01 0.01 -0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.04 0.04 -0.00 0.00 0.00 -0.01 -0.10 -0.07 -0.03 -0.05 -0.02 0.01 0.03 -0.04 -0.02 0.02 -0.01 -0.01 0.03 0.03 0.01 -0.00 0.04 0.00 -0.02 0.04 0.01 0.04 -0.06 -0.02 -0.09 -0.17 -0.02 -0.01 0.02 0.02 0.01 -0.02 -0.02 -0.01 -0.00 0.10 0.07 -0.03 -0.01 0.02 -0.07 0.18 -0.26 0.73 -0.01 -0.01 0.01 -0.06 -0.09 0.10 0.10 0.09 0.04 0.02 0.03 0.00 0.01 0.14 -0.03 -0.26 -0.07 -0.05 0.02 -0.02 0.00 -0.02 0.23 -0.10 0.17 -0.01 0.19 -0.04 0.02 0.02 0.07 -0.22 0.09 -0.13 -0.12 -0.09 0.00 0.21 0.18 -0.02 0.27 -0.20 0.02 0.20 -0.15 -0.08 0.16 -0.13 0.02 0.09 0.10 0.02 0.06 -0.06 -0.02 -0.03 -0.04 0.15 -0.14 0.06 0.00 -0.18 0.01 -0.09 -0.09 0.01 -0.10 -0.11 -0.03 0.15 -0.26 0.21 -0.05 -0.08 0.04 0.02 0.10 -0.05 0.05 0.12 -0.08 0.02 -0.02 -0.01 -0.14 0.05 -0.13 0.01 0.02 -0.03 0.12 -0.04 0.09 -0.02 -0.00 0.01 0.03 -0.11 0.09 0.11 0.14 0.06 0.03 0.02 -0.00 0.15 0.08 -0.05 -0.20 -0.04 -0.01 -0.00 -0.03 -0.00 -0.03 0.11 -0.06 0.02 -0.06 0.24 -0.00 0.00 -0.00 -0.03 0.03 0.02 0.01 0.02 0.00 0.01 -0.01 -0.01 -0.02 -0.02 -0.00 -0.05 -0.01 0.01 -0.04 -0.05 -0.08 -0.00 0.05 0.06 0.01 0.08 0.03 0.00 0.01 -0.00 0.05 -0.04 -0.06 -0.11 -0.16 -0.26 0.03 0.01 0.01 0.01 0.01 -0.05 -0.51 -0.14 0.70 0.01 0.01 -0.00 0.01 0.03 0.02 -0.13 0.02 -0.13 0.00 -0.00 0.00 -0.09 0.00 -0.04 -0.00 -0.00 -0.01 0.01 -0.04 0.10 -0.00 0.00 0.00 0.02 0.05 -0.05 -0.07 -0.05 -0.01 -0.00 0.00 0.00 0.03 -0.05 0.01 -0.09 0.03 0.08 0.01 -0.01 -0.00 0.02 -0.01 -0.01 -0.03 -0.02 0.03 -0.00 0.01 0.01 0.01 -0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.01 0.01 0.01 0.00 0.01 0.01 0.02 -0.01 0.01 0.00 -0.00 -0.00 -0.24 -0.31 0.01 0.03 0.03 0.03 0.07 0.03 0.01 -0.00 -0.02 -0.03 -0.04 -0.07 -0.00 0.01 -0.02 0.00 -0.06 0.18 -0.10 -0.04 0.16 0.10 -0.03 -0.07 0.00 0.00 0.01 -0.05 -0.01 -0.02 -0.01 0.00 -0.01 0.44 0.01 0.18 -0.00 -0.00 0.01 -0.13 0.04 -0.06 0.00 -0.02 -0.00 -0.17 -0.17 0.22 0.21 0.17 0.05 -0.02 0.00 0.01 -0.19 0.22 -0.02 0.32 -0.12 -0.31 0.00 0.00 0.00 0.03 -0.06 0.01 -0.05 -0.00 -0.03 0.07 0.03 0.02 0.13 0.05 -0.06 -0.06 -0.14 0.10 -0.21 0.07 -0.07 0.24 0.06 0.07 0.30 0.11 0.05 0.29 0.05 0.08 0.03 0.07 -0.12 0.02 0.08 0.08 0.05 0.07 0.05 -0.09 0.07 -0.05 -0.15 -0.05 -0.24 -0.12 -0.09 -0.01 -0.07 -0.00 -0.02 -0.17 -0.08 0.24 -0.20 -0.08 -0.02 0.01 -0.03 0.03 -0.14 -0.10 0.05 0.03 -0.01 0.02 0.07 0.10 -0.06 0.01 0.02 -0.03 -0.07 0.01 0.05 -0.00 -0.00 -0.00 -0.02 0.17 -0.16 -0.10 -0.20 -0.11 0.04 -0.00 -0.01 0.05 -0.05 0.00 -0.24 0.00 0.11 0.01 -0.01 -0.00 0.08 -0.01 -0.10 -0.13 -0.06 0.14 0.01 -0.01 0.00 0.01 0.01 -0.01 -0.00 -0.01 0.02 -0.03 -0.00 -0.02 0.03 -0.01 0.01 0.02 0.01 0.00 0.03 -0.01 0.01 0.02 0.29 0.23 -0.01 -0.04 -0.02 -0.09 -0.08 -0.12 -0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.00 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.04 0.01 0.00 -0.00 -0.00 0.01 0.02 0.01 -0.03 0.03 -0.00 -0.01 -0.38 -0.16 -0.06 -0.01 0.00 0.01 0.16 -0.01 -0.01 -0.02 -0.01 -0.00 0.20 -0.35 0.25 0.24 0.41 0.20 -0.04 -0.00 -0.01 0.10 0.01 -0.05 0.29 0.01 -0.11 0.01 -0.00 -0.00 -0.05 0.07 0.02 0.05 -0.01 0.08 0.01 0.00 -0.00 0.01 0.01 0.01 0.00 -0.02 0.01 -0.01 0.01 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.01 -0.02 -0.03 -0.02 -0.09 -0.24 -0.03 -0.21 -0.10 -0.14 -0.25 -0.07 0.01 -0.01 -0.01 -0.04 0.03 0.07 0.00 -0.01 -0.01 0.03 0.08 -0.12 -0.09 0.04 0.03 -0.09 0.07 0.15 -0.01 -0.00 0.01 0.21 0.12 -0.12 -0.02 0.02 0.00 0.26 -0.06 0.18 -0.02 -0.01 0.01 0.32 0.00 -0.19 0.02 0.02 0.00 0.04 -0.03 0.04 -0.02 0.05 0.04 0.01 -0.02 -0.02 -0.16 -0.26 0.10 0.04 0.15 0.23 -0.01 0.00 -0.01 -0.16 0.27 0.03 0.24 0.02 0.23 0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.02 -0.00 -0.01 0.00 -0.01 0.01 -0.02 0.01 -0.02 -0.02 -0.01 0.02 -0.03 0.01 0.01 -0.00 0.06 -0.11 0.02 0.35 0.08 0.04 0.06 0.03 -0.01 0.01 0.02 0.09 -0.05 -0.11 0.00 -0.00 0.02 -0.00 0.04 -0.14 0.12 -0.06 -0.05 -0.09 -0.00 -0.01 0.02 0.01 -0.01 -0.34 -0.18 0.18 -0.00 0.02 -0.01 0.07 -0.20 0.21 0.00 0.00 -0.00 -0.07 -0.02 0.12 -0.00 0.00 -0.01 -0.06 -0.14 0.15 0.10 0.14 0.05 0.01 -0.01 -0.04 -0.10 -0.35 0.10 0.02 0.21 0.31 0.01 -0.01 -0.01 0.13 -0.07 -0.14 -0.21 -0.07 0.14 -0.00 -0.04 0.00 -0.04 0.02 -0.03 0.05 0.02 0.00 -0.02 -0.03 0.04 0.01 0.02 -0.04 0.03 0.01 -0.05 0.01 0.01 -0.00 0.00 -0.01 0.01 -0.01 0.25 -0.02 -0.09 -0.18 -0.00 -0.02 0.01 0.01 0.05 -0.03 -0.09 0.01 0.00 -0.02 0.04 0.02 0.08 0.06 -0.04 -0.01 0.03 0.04 0.09 0.02 0.00 -0.00 -0.24 -0.13 0.11 0.00 -0.02 0.01 -0.01 0.14 -0.13 -0.02 -0.01 0.02 0.18 0.03 -0.22 0.00 0.01 0.01 0.06 0.11 -0.12 -0.00 -0.10 -0.07 -0.00 0.00 0.03 0.00 0.23 -0.05 0.04 -0.15 -0.23 0.00 -0.00 -0.03 -0.05 0.25 -0.11 -0.07 -0.10 0.60 0.02 -0.13 0.03 -0.12 0.09 -0.09 0.20 -0.01 0.04 -0.15 -0.07 0.19 0.05 0.08 -0.16 0.06 0.08 -0.17 0.05 0.06 -0.18 0.03 -0.07 0.07 0.01 -0.34 -0.01 0.09 0.20 -0.01 0.01 -0.00 -0.01 -0.12 0.05 0.13 -0.01 -0.01 0.02 -0.05 -0.07 0.01 -0.06 0.04 0.02 0.06 -0.04 -0.05 -0.02 -0.01 0.01 0.35 0.17 -0.15 0.03 0.01 -0.01 0.03 -0.09 0.08 0.02 0.00 -0.01 -0.22 -0.01 0.15 -0.00 -0.01 -0.01 -0.06 -0.09 0.09 -0.03 0.07 0.06 0.00 0.00 -0.02 0.01 -0.12 0.02 -0.06 0.07 0.12 -0.00 0.02 0.02 0.00 -0.17 0.13 0.01 0.08 -0.36 -0.12 -0.01 -0.03 -0.08 -0.12 -0.08 -0.05 0.14 -0.03 0.10 -0.05 0.07 0.16 0.03 0.07 0.32 -0.01 -0.03 0.27 0.19 0.17 0.00 -0.13 0.12 0.03 -0.11 0.06 -0.00 -0.10 0.08 -0.04 0.05 -0.02 -0.29 -0.11 -0.26 -0.04 -0.02 0.00 0.04 0.12 -0.04 0.22 -0.33 0.19 -0.20 0.01 0.02 0.01 -0.00 0.02 0.08 0.04 -0.06 -0.01 0.02 -0.01 -0.01 -0.09 0.08 -0.00 0.01 -0.01 0.10 -0.01 -0.01 -0.00 0.01 0.01 -0.06 0.03 0.01 0.19 -0.02 -0.09 -0.00 -0.01 -0.01 -0.01 -0.12 0.02 0.08 0.07 0.09 -0.01 -0.00 0.01 -0.00 0.06 -0.05 0.13 0.05 -0.13 0.01 -0.06 -0.16 -0.15 -0.05 0.10 -0.03 0.04 0.17 0.06 0.21 -0.02 0.15 -0.17 -0.18 0.14 -0.17 -0.16 0.16 -0.25 -0.06 -0.01 0.24 -0.15 -0.01 0.02 -0.00 0.09 0.11 0.09 -0.04 -0.01 -0.01 0.15 0.13 0.21 0.02 0.01 0.01 0.08 0.10 0.11 -0.31 0.34 -0.16 -0.04 -0.01 -0.05 -0.00 -0.02 -0.01 -0.01 -0.03 0.04 0.00 -0.02 0.01 -0.04 0.01 -0.03 0.01 -0.01 -0.00 -0.19 0.02 0.02 -0.01 -0.00 0.00 -0.07 0.01 0.02 0.12 -0.02 -0.07 0.00 0.00 -0.01 -0.18 -0.04 0.05 -0.02 0.01 0.02 0.01 -0.01 -0.00 0.06 -0.01 -0.07 -0.09 -0.04 0.12 0.01 0.00 0.02 0.02 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.03 0.01 0.00 -0.03 -0.01 0.03 -0.04 -0.01 -0.02 0.02 0.03 0.13 -0.00 -0.09 -0.01 0.14 -0.03 0.34 0.01 -0.01 -0.00 0.00 0.03 0.07 0.01 0.00 0.00 0.03 0.07 -0.07 -0.07 0.06 -0.01 -0.09 0.01 0.01 -0.01 -0.00 -0.00 0.11 0.05 -0.05 0.02 0.00 -0.01 -0.13 -0.10 0.02 0.00 -0.01 -0.02 -0.14 0.02 -0.03 -0.02 -0.00 0.03 -0.29 0.16 -0.02 0.62 -0.17 -0.36 -0.02 0.00 -0.00 0.00 -0.04 0.01 0.12 0.04 0.00 -0.01 0.01 0.00 0.05 0.13 -0.15 0.05 0.00 0.13 0.02 -0.01 -0.01 -0.00 0.01 0.02 0.02 -0.02 0.02 -0.02 0.03 0.00 -0.02 -0.02 -0.03 -0.02 -0.05 -0.02 -0.00 0.04 -0.05 0.00 -0.01 -0.03 0.02 0.09 0.08 -0.14 -0.34 0.04 -0.01 0.01 0.01 -0.04 -0.05 -0.10 0.01 -0.00 -0.01 0.06 0.10 -0.02 0.15 -0.12 0.01 -0.09 0.07 0.13 0.00 0.01 -0.00 -0.12 -0.05 0.04 0.00 -0.01 0.01 0.03 0.07 -0.04 -0.03 0.03 -0.02 0.50 -0.10 0.13 -0.01 0.01 0.01 0.05 0.09 -0.08 0.24 -0.07 -0.15 -0.01 -0.00 0.01 -0.08 0.04 0.01 0.10 -0.03 -0.08 0.01 -0.01 0.01 0.02 -0.27 0.16 -0.07 0.03 -0.44 0.04 -0.01 -0.02 -0.00 0.02 0.03 0.02 -0.03 0.02 -0.00 0.04 -0.03 -0.06 -0.05 -0.03 -0.03 -0.14 0.02 0.02 0.19 -0.09 -0.00 0.13 -0.06 0.03 -0.14 0.04 0.07 0.12 0.01 -0.02 0.05 0.01 -0.34 -0.14 -0.27 0.01 0.01 0.00 0.04 0.05 0.07 0.51 -0.47 0.11 -0.03 -0.02 -0.08 0.00 0.01 0.02 0.13 0.08 -0.08 0.00 -0.01 0.01 -0.04 0.01 -0.03 0.02 -0.01 0.01 -0.20 0.04 -0.06 -0.00 -0.00 -0.00 0.00 -0.02 0.01 -0.05 0.01 0.03 0.00 0.00 -0.00 -0.07 0.02 0.01 -0.03 -0.01 -0.02 -0.01 0.00 -0.00 -0.03 0.13 -0.06 0.10 0.01 0.11 0.01 0.00 -0.02 0.00 0.01 0.01 0.00 -0.01 0.02 -0.01 0.03 -0.01 0.01 -0.03 -0.03 -0.02 -0.02 -0.00 0.01 -0.02 -0.03 0.01 -0.45 0.28 0.01 0.05 0.03 0.00 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.02 -0.05 0.01 0.01 0.01 -0.05 0.03 -0.33 0.05 -0.03 -0.00 -0.13 0.06 0.10 0.00 0.00 -0.00 -0.07 -0.03 0.02 -0.02 0.03 -0.03 0.09 -0.11 0.14 -0.00 -0.01 0.00 0.01 -0.01 0.00 0.02 -0.00 -0.01 -0.15 -0.00 0.06 -0.15 0.02 0.08 -0.03 -0.01 0.02 0.59 0.08 -0.17 0.15 -0.01 -0.04 -0.01 -0.01 0.01 0.04 0.10 -0.13 0.13 0.03 -0.05 0.01 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.04 0.08 -0.05 0.01 -0.02 0.02 -0.00 -0.05 0.03 -0.08 0.01 -0.24 0.00 0.04 -0.05 -0.01 0.01 0.00 -0.01 -0.03 -0.08 -0.01 0.01 0.00 -0.14 -0.22 -0.01 0.09 -0.08 0.01 0.28 0.01 0.06 0.00 -0.00 0.01 0.02 0.01 -0.00 -0.01 0.01 -0.01 0.01 -0.07 0.06 0.00 0.00 -0.02 -0.01 -0.02 0.05 0.00 -0.00 0.01 -0.19 0.06 0.03 0.14 -0.06 -0.09 -0.00 0.00 -0.01 0.20 -0.05 -0.04 -0.05 0.05 0.09 0.02 0.01 -0.03 -0.35 -0.20 0.59 -0.17 -0.06 0.25 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.02 0.07 -0.07 -0.01 -0.04 0.00 0.02 -0.12 0.15 -0.04 0.17 -0.09 -0.02 -0.02 -0.01 -0.01 0.00 0.01 0.14 -0.05 -0.13 -0.00 0.01 -0.00 -0.07 -0.21 0.29 0.02 -0.01 -0.01 0.29 -0.10 -0.18 0.02 0.01 0.00 -0.24 -0.10 0.07 0.01 0.01 -0.00 -0.04 -0.02 -0.00 -0.01 -0.00 0.01 -0.00 0.05 -0.15 0.00 0.00 0.01 -0.04 0.02 0.00 0.09 -0.03 -0.06 0.01 0.01 -0.02 -0.09 -0.09 0.04 -0.13 0.06 0.10 -0.02 -0.03 0.01 -0.13 0.26 -0.03 0.52 0.12 -0.28 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.01 0.00 -0.02 0.01 -0.05 0.11 -0.09 0.01 0.00 -0.03 -0.00 -0.12 0.06 0.13 -0.12 0.35 -0.09 -0.14 0.01 0.01 0.00 -0.00 -0.17 0.03 0.09 -0.01 0.01 0.00 -0.16 -0.33 0.18 0.04 -0.03 0.01 0.40 -0.06 -0.08 -0.01 -0.01 -0.01 0.13 0.06 -0.06 -0.01 0.01 -0.00 0.04 -0.02 0.04 -0.03 0.01 0.01 0.20 0.01 -0.07 0.00 0.00 0.00 0.02 0.02 -0.02 0.06 -0.01 -0.03 -0.00 0.01 -0.01 0.13 -0.07 -0.02 -0.11 0.06 0.11 0.00 0.01 0.00 0.28 -0.05 -0.32 -0.28 -0.06 0.10 0.01 0.08 -0.03 0.09 0.05 0.05 -0.08 0.04 -0.02 -0.03 -0.07 0.06 0.02 -0.06 -0.10 0.09 -0.26 0.07 0.05 0.01 -0.05 0.04 -0.37 0.39 -0.01 -0.02 -0.04 -0.04 -0.04 -0.05 -0.01 0.00 -0.00 -0.06 0.02 0.04 0.01 -0.01 -0.01 0.21 0.22 0.41 -0.01 0.00 -0.01 -0.18 -0.13 -0.32 0.00 -0.01 0.00 0.05 0.01 -0.00 0.01 0.02 -0.02 -0.07 -0.03 -0.00 -0.00 0.01 0.01 0.07 0.02 -0.07 0.01 0.00 -0.00 -0.03 -0.02 0.04 -0.04 0.02 0.03 -0.00 0.00 -0.02 -0.15 -0.07 0.04 -0.05 0.03 0.05 0.01 0.01 -0.01 -0.04 -0.10 0.12 -0.20 -0.05 0.15 0.02 0.04 -0.03 0.06 0.03 0.03 -0.07 0.04 -0.01 -0.02 -0.06 0.06 0.03 -0.06 -0.04 -0.08 0.15 -0.24 0.03 -0.09 -0.06 0.00 0.17 -0.08 0.03 -0.01 0.09 0.06 0.09 0.03 -0.00 0.01 0.00 -0.02 -0.02 -0.04 -0.01 -0.00 -0.02 -0.06 -0.06 -0.10 0.07 -0.04 -0.01 0.29 0.29 0.70 -0.00 0.00 -0.00 -0.02 -0.01 0.00 0.01 -0.01 0.00 -0.06 -0.01 -0.03 -0.00 -0.01 -0.02 -0.09 -0.06 0.16 0.01 0.00 -0.00 -0.13 -0.01 0.06 -0.07 -0.00 0.02 0.01 0.00 0.01 -0.12 0.04 0.03 0.00 -0.03 -0.05 -0.01 -0.01 0.00 0.04 0.09 -0.12 0.13 0.03 -0.05 0.02 0.02 -0.02 0.03 0.02 0.02 -0.04 0.03 -0.01 -0.01 -0.04 0.04 0.02 -0.03 -0.04 -0.03 -0.02 0.04 0.02 -0.05 -0.03 -0.03 0.13 -0.31 -0.01 0.00 -0.02 0.00 0.03 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.03 0.01 0.02 0.03 -0.19 -0.20 -0.35 0.03 -0.02 -0.00 -0.02 -0.13 -0.32 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.03 -0.01 0.02 0.15 0.09 0.01 0.01 0.00 0.01 -0.09 0.04 -0.06 -0.04 -0.01 0.01 0.53 0.02 -0.24 0.27 0.02 -0.10 -0.01 -0.00 0.01 0.24 0.01 -0.06 0.06 0.02 0.02 -0.00 -0.00 0.00 -0.03 0.03 0.02 0.07 0.02 -0.04 -0.01 0.01 -0.01 -0.01 -0.01 -0.00 0.02 -0.02 0.01 0.01 0.02 -0.02 -0.01 0.00 0.02 -0.02 0.07 -0.06 -0.02 -0.01 0.01 0.02 -0.45 0.30 -0.01 -0.01 -0.03 0.03 0.15 -0.11 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.01 -0.01 0.04 0.07 -0.00 0.01 -0.01 0.00 0.06 0.12 0.29 -0.00 -0.00 0.00 0.02 0.01 -0.01 -0.01 0.02 -0.00 0.06 0.07 -0.02 0.02 -0.01 -0.01 -0.19 -0.02 0.12 -0.04 -0.01 0.01 0.56 -0.03 -0.20 0.21 0.06 -0.04 0.01 -0.00 -0.01 -0.25 -0.05 0.07 0.02 0.02 0.02 0.00 0.00 -0.00 0.01 -0.02 -0.00 -0.04 -0.02 0.08 -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 0.01 0.03 -0.05 0.04 0.03 0.07 -0.06 0.00 0.00 -0.00 0.28 0.00 0.73 0.01 0.07 -0.09 0.01 -0.01 -0.00 -0.20 0.08 0.20 -0.00 -0.00 0.00 0.03 0.06 -0.03 -0.06 0.06 -0.01 -0.05 0.00 -0.00 -0.00 0.01 -0.04 -0.14 -0.08 0.10 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.07 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.01 0.04 -0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.04 -0.28 0.06 0.30 0.20 0.01 0.06 -0.02 -0.04 0.09 0.01 0.01 -0.00 -0.01 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.11 -0.07 -0.12 0.03 0.12 -0.09 -0.03 0.12 -0.22 -0.02 0.04 -0.07 0.01 0.04 -0.02 -0.00 -0.01 -0.00 -0.04 0.02 0.06 -0.01 -0.02 -0.03 0.24 0.24 0.54 -0.04 0.03 0.00 0.06 0.08 0.19 0.00 -0.00 -0.00 -0.03 -0.02 0.03 -0.02 -0.00 0.01 0.13 0.01 0.05 0.00 -0.00 -0.01 -0.06 -0.01 0.06 -0.01 -0.01 0.01 0.16 0.00 -0.07 0.09 0.01 -0.03 -0.03 -0.01 -0.01 0.52 -0.07 -0.13 -0.01 0.10 0.15 -0.00 0.00 0.00 0.02 0.00 -0.03 0.03 0.01 -0.03 -0.16 -0.13 0.43 0.05 0.03 -0.01 -0.03 0.04 -0.04 0.03 0.05 -0.08 0.05 -0.09 -0.12 0.12 0.05 -0.27 0.04 0.05 -0.30 0.00 -0.12 0.14 -0.01 0.03 -0.06 -0.05 0.03 -0.13 -0.02 0.01 0.01 -0.15 0.03 0.05 0.02 0.03 0.04 -0.18 -0.18 -0.44 0.03 -0.03 -0.01 0.04 -0.03 -0.10 0.00 0.00 -0.00 -0.02 -0.01 0.03 0.02 0.00 -0.01 -0.02 -0.00 -0.02 -0.00 0.00 0.01 0.04 0.01 -0.03 0.01 0.00 0.00 -0.08 0.01 0.02 -0.02 -0.03 -0.01 0.03 0.00 0.01 -0.39 0.02 0.10 -0.01 -0.05 -0.05 0.01 0.01 -0.00 0.01 -0.04 0.01 -0.07 -0.03 0.03 -0.02 -0.00 0.05 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.04 -0.03 0.02 0.03 -0.15 -0.38 0.35 -0.00 0.01 -0.02 0.11 -0.18 0.33 -0.00 0.01 -0.02 -0.02 0.02 0.01 0.50 -0.16 -0.44 0.00 -0.00 -0.00 0.06 0.07 0.09 0.06 -0.02 -0.03 -0.03 0.00 -0.00 -0.03 0.01 0.01 0.12 0.11 -0.15 -0.00 -0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.06 -0.01 -0.02 -0.00 0.01 0.02 0.00 0.01 -0.01 -0.02 -0.02 0.04 -0.02 -0.01 0.05 -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 -0.01 0.05 -0.06 -0.00 -0.01 -0.02 -0.00 -0.05 0.03 0.02 -0.00 0.04 0.24 -0.29 0.81 -0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 -0.02 -0.06 0.06 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.00 0.00 -0.00 0.02 0.01 0.00 -0.01 0.02 -0.03 -0.06 0.00 0.02 -0.00 0.00 -0.03 0.21 -0.11 -0.01 -0.21 0.12 0.15 0.00 -0.00 -0.00 -0.02 -0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.09 -0.03 0.13 0.03 -0.00 0.05 -0.11 0.55 0.17 -0.09 -0.10 -0.06 0.13 -0.12 0.02 0.00 -0.04 0.01 0.04 -0.08 -0.10 0.09 -0.35 0.40 -0.05 -0.13 0.15 -0.00 0.14 -0.14 -0.01 0.04 -0.05 0.03 -0.02 0.07 -0.01 0.01 -0.01 -0.25 0.09 0.17 0.00 0.03 -0.01 -0.05 -0.10 0.02 -0.01 -0.03 0.04 0.17 0.09 0.16 0.01 -0.00 -0.01 -0.03 -0.03 0.05 -0.00 -0.01 0.01 -0.04 0.01 -0.02 -0.00 0.00 -0.01 -0.01 -0.00 0.02 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.02 0.00 0.01 -0.00 0.00 0.00 0.11 -0.02 -0.02 0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.03 -0.01 -0.06 -0.00 0.01 0.01 0.01 -0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 0.02 -0.02 0.11 -0.54 0.62 0.11 0.30 0.00 -0.00 -0.02 0.02 0.01 -0.02 0.02 0.02 -0.01 0.04 -0.01 -0.01 0.00 0.17 -0.04 -0.08 -0.02 0.02 -0.03 -0.13 -0.17 -0.03 -0.07 0.06 -0.01 0.23 0.10 0.20 -0.01 0.00 0.00 0.02 0.02 -0.02 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.02 -0.00 -0.00 -0.00 0.02 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.03 -0.00 0.01 -0.02 0.00 0.01 -0.00 0.00 0.00 0.03 -0.01 -0.03 0.02 0.01 -0.01 0.28 0.05 0.11 -0.10 -0.06 -0.05 -0.07 0.04 -0.02 -0.01 -0.00 -0.00 0.03 -0.01 0.02 -0.25 0.14 0.26 0.02 0.03 -0.78 0.01 -0.06 0.06 0.02 -0.04 0.07 0.00 -0.00 0.00 -0.01 -0.00 0.03 0.22 -0.08 -0.18 0.01 -0.01 -0.01 0.04 0.03 0.05 0.00 0.04 -0.06 -0.05 -0.01 -0.02 -0.01 0.00 0.00 0.04 0.03 -0.04 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 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.05 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.02 -0.01 0.03 -0.09 0.06 -0.05 0.02 0.01 0.01 0.03 -0.03 0.01 0.00 -0.01 0.00 -0.02 -0.02 0.03 0.22 0.02 -0.37 0.17 0.51 -0.42 0.00 0.03 -0.03 0.03 -0.05 0.11 -0.00 -0.00 -0.01 -0.02 -0.02 0.02 0.42 -0.12 -0.25 -0.00 0.00 0.01 -0.01 0.00 -0.07 -0.10 0.11 -0.07 -0.02 -0.03 -0.06 -0.01 0.00 0.00 0.07 0.05 -0.07 -0.00 -0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.01 -0.01 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.04 -0.01 0.05 0.18 0.02 0.05 -0.04 -0.02 -0.01 -0.03 0.01 -0.01 -0.01 -0.00 -0.00 -0.05 -0.01 -0.01 0.42 -0.25 -0.46 0.05 0.33 0.59 0.00 -0.04 0.02 0.00 0.00 0.01 0.01 -0.00 0.02 -0.00 -0.01 -0.01 0.06 0.03 0.05 -0.01 0.01 0.01 -0.06 -0.04 -0.12 -0.09 0.02 0.05 0.08 -0.01 -0.02 -0.00 -0.00 -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 0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 0.00 -0.05 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 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 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.10 -0.13 -0.00 0.01 0.00 0.10 0.22 0.07 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.02 0.04 -0.03 0.00 0.00 -0.00 0.05 -0.02 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.01 -0.16 -0.02 -0.05 -0.02 -0.01 0.00 0.19 -0.01 -0.06 0.00 -0.03 -0.00 -0.08 0.20 -0.16 0.04 0.22 0.15 0.00 -0.05 -0.02 -0.13 0.59 -0.17 0.10 0.29 0.45 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.02 0.00 -0.03 0.45 0.54 -0.00 0.09 0.02 0.02 0.04 0.01 -0.00 0.00 -0.01 0.05 0.03 0.05 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.02 -0.05 0.04 0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.06 0.03 -0.02 -0.03 -0.04 -0.04 0.56 0.13 0.11 -0.00 -0.00 0.00 0.03 -0.00 -0.01 -0.00 0.01 0.00 0.03 -0.08 0.06 -0.02 -0.09 -0.06 0.00 -0.02 -0.00 -0.06 0.22 -0.06 0.03 0.10 0.16 0.01 -0.01 0.00 -0.06 0.10 0.01 -0.08 -0.01 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.03 0.02 0.02 -0.01 0.03 -0.04 0.00 -0.08 -0.09 -0.03 0.49 0.10 0.01 0.01 0.01 -0.03 0.01 -0.04 0.39 0.25 0.38 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.14 -0.35 0.28 0.00 -0.00 0.00 -0.02 -0.04 -0.00 0.31 0.14 -0.11 0.01 0.01 0.01 -0.09 -0.02 -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 0.02 0.01 -0.00 0.00 0.00 0.01 -0.05 0.01 -0.01 -0.02 -0.03 0.00 -0.01 0.00 -0.05 0.06 0.02 -0.01 -0.00 -0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 -0.02 0.00 -0.01 -0.03 -0.03 -0.00 0.03 0.04 -0.00 -0.00 -0.00 0.28 0.63 0.18 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.06 0.14 -0.06 0.00 0.01 -0.01 0.14 -0.04 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.05 0.01 0.02 -0.05 -0.03 -0.00 0.51 -0.03 -0.16 -0.01 -0.01 -0.00 0.04 0.01 -0.03 0.00 0.04 0.02 -0.00 0.02 0.01 0.05 -0.26 0.08 -0.03 -0.12 -0.19 -0.00 0.00 -0.00 0.01 -0.05 0.01 0.03 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 -0.01 0.01 0.02 -0.02 0.05 0.00 -0.04 -0.04 -0.04 0.53 0.07 0.01 0.01 0.01 0.03 -0.00 0.03 -0.33 -0.21 -0.28 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.11 0.27 -0.22 0.00 0.01 0.01 -0.01 -0.04 0.01 0.34 0.15 -0.12 0.00 0.00 0.00 -0.04 -0.01 -0.01 0.00 -0.00 -0.00 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.02 -0.02 0.01 0.03 0.02 -0.00 0.00 0.00 0.01 -0.04 0.01 -0.00 -0.01 -0.02 0.02 -0.02 0.01 -0.16 0.29 0.02 -0.20 -0.02 -0.16 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 -0.00 0.00 -0.03 0.00 -0.03 -0.03 0.04 -0.32 -0.03 0.02 0.02 0.02 -0.01 0.00 -0.01 0.12 0.07 0.09 0.00 0.00 -0.00 -0.01 -0.02 0.02 0.04 -0.09 0.07 -0.02 0.01 0.02 0.01 0.02 -0.00 -0.19 -0.08 0.07 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.02 0.00 -0.01 0.00 -0.03 0.11 -0.09 0.02 0.12 0.08 -0.00 0.01 0.00 0.01 -0.08 0.02 -0.01 -0.03 -0.05 0.05 -0.03 0.02 -0.26 0.56 0.00 -0.52 -0.07 -0.29 -0.00 -0.00 -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 0.05 -0.07 0.01 -0.04 -0.09 -0.07 0.00 -0.11 -0.12 0.01 -0.04 -0.01 -0.00 -0.03 0.03 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.03 -0.02 0.02 0.14 0.35 -0.20 0.01 -0.01 0.00 0.42 -0.09 -0.11 0.00 0.00 -0.00 -0.03 -0.01 0.01 0.01 0.01 0.01 -0.13 -0.03 -0.03 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.05 -0.00 0.15 -0.37 0.30 -0.09 -0.38 -0.24 -0.00 -0.01 0.00 -0.01 0.17 -0.05 0.03 0.06 0.09 0.01 -0.01 0.00 -0.05 0.12 -0.00 -0.11 -0.01 -0.06 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.12 -0.12 -0.02 -0.08 -0.16 -0.12 -0.00 0.09 0.09 -0.01 0.02 -0.00 -0.09 -0.24 -0.02 0.00 0.00 0.00 -0.02 0.00 -0.00 -0.04 -0.02 0.02 0.16 0.38 -0.22 0.02 -0.01 -0.00 0.46 -0.10 -0.12 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.10 0.02 0.02 0.01 0.01 0.00 -0.15 0.01 0.04 0.01 -0.04 0.00 -0.14 0.30 -0.23 0.04 0.31 0.21 -0.00 0.01 0.00 -0.00 -0.12 0.04 0.01 -0.06 -0.09 -0.01 0.00 -0.00 0.04 -0.05 -0.02 0.06 0.01 0.03 0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.04 0.03 0.55 -0.35 -0.17 -0.25 -0.48 -0.36 0.00 -0.00 0.00 -0.00 0.03 -0.00 0.01 0.04 -0.00 -0.00 0.01 0.00 -0.04 0.02 0.01 0.01 0.02 -0.00 -0.12 -0.22 0.05 0.06 -0.05 0.00 -0.14 0.06 0.07 -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 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.03 0.03 -0.00 -0.04 -0.03 0.00 -0.00 -0.00 -0.01 0.02 -0.01 -0.01 0.01 0.02 0.00 -0.00 0.00 -0.00 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 -0.08 -0.02 -0.02 0.48 0.44 0.30 0.63 -0.23 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 0.04 -0.09 0.06 -0.00 0.00 0.00 0.06 -0.01 -0.01 0.02 0.00 0.02 0.03 0.05 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.04 0.02 -0.42 -0.45 -0.31 0.66 -0.28 -0.04 0.02 -0.00 0.00 -0.02 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.03 -0.06 0.04 0.00 0.00 -0.00 -0.05 0.00 0.00 0.02 -0.01 0.01 -0.02 -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 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 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 -0.01 -0.01 0.04 -0.01 0.00 -0.03 -0.00 -0.00 0.17 0.02 -0.07 0.82 -0.30 -0.35 0.00 -0.01 0.01 -0.02 0.19 -0.10 0.00 -0.01 0.00 -0.04 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.08 -0.03 -0.01 -0.00 0.00 -0.01 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.05 0.02 0.02 0.00 0.07 0.03 0.00 0.00 0.00 -0.01 -0.05 -0.05 0.02 -0.03 0.03 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.07 0.03 0.05 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 -0.01 0.00 -0.00 0.02 0.02 0.01 0.12 -0.04 0.00 0.01 0.00 0.00 0.47 0.06 -0.18 -0.25 0.09 0.10 0.01 -0.04 0.02 -0.07 0.70 -0.36 -0.00 0.00 -0.00 0.02 -0.01 -0.00 -0.03 -0.05 -0.02 -0.00 -0.04 0.02 -0.03 -0.01 0.01 -0.02 0.06 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.02 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 0.01 0.02 0.01 -0.04 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.00 0.02 0.00 0.00 0.77 0.07 -0.29 -0.04 0.01 0.02 -0.00 0.03 -0.02 0.05 -0.49 0.25 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 0.04 0.02 -0.00 -0.02 0.01 -0.05 -0.01 0.02 -0.04 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 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.07 0.02 0.04 0.01 -0.04 -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 -0.05 -0.05 -0.03 -0.00 0.00 -0.00 -0.28 -0.01 0.01 0.01 0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 0.02 0.01 0.69 -0.39 -0.13 0.00 0.00 0.00 -0.00 0.15 -0.06 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 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 0.01 0.01 0.02 -0.00 0.00 -0.01 0.01 0.01 0.03 -0.11 -0.14 -0.45 0.02 -0.07 0.05 -0.00 -0.00 -0.00 0.01 0.01 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 -0.03 -0.02 -0.01 -0.01 0.00 0.00 0.56 0.02 -0.01 0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.02 -0.02 0.02 0.34 -0.21 -0.06 -0.00 0.00 0.00 0.03 0.46 -0.20 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 -0.00 -0.00 -0.04 0.05 0.07 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.01 0.02 0.02 -0.01 0.01 -0.03 -0.01 -0.01 -0.03 0.12 0.13 0.43 -0.01 0.04 -0.04 0.01 0.01 0.01 -0.12 -0.06 -0.09 0.01 -0.04 -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 0.02 0.02 -0.00 -0.00 0.00 0.61 0.02 -0.01 -0.05 -0.00 0.02 0.08 -0.03 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.04 -0.01 0.20 -0.10 -0.04 0.00 0.00 0.00 -0.04 -0.58 0.26 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.04 -0.00 -0.00 -0.04 0.05 0.06 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.05 0.12 0.14 -0.01 0.01 -0.02 0.00 0.00 0.01 -0.04 -0.05 -0.17 0.01 -0.03 0.02 -0.01 -0.00 -0.01 0.19 0.10 0.14 0.01 -0.07 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.36 -0.01 0.01 -0.03 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.02 0.03 -0.01 0.30 -0.16 -0.06 0.00 0.00 0.00 -0.03 -0.35 0.16 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.02 0.00 0.00 0.02 -0.03 -0.03 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.01 -0.08 -0.18 -0.20 -0.01 0.02 -0.02 -0.01 -0.02 -0.04 0.16 0.18 0.61 -0.02 0.07 -0.06 -0.01 -0.01 -0.01 0.20 0.10 0.15 -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 0.04 0.00 -0.00 -0.09 -0.00 0.03 -0.09 0.04 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 -0.09 0.04 0.02 0.00 0.00 0.00 0.03 0.34 -0.15 0.00 0.00 -0.00 0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 0.02 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 0.01 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.07 0.00 -0.01 0.01 -0.04 -0.01 -0.03 0.64 0.33 0.49 0.03 -0.24 -0.05 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.25 -0.00 0.01 -0.01 -0.00 0.00 0.05 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -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 0.01 0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.02 0.01 -0.01 -0.04 -0.03 0.25 0.58 0.65 -0.08 0.10 -0.19 -0.00 -0.01 -0.01 0.05 0.06 0.20 -0.01 0.04 -0.03 -0.00 -0.00 -0.00 0.06 0.03 0.04 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 0.01 0.01 0.01 -0.01 0.00 0.00 0.08 0.00 -0.00 0.03 0.00 -0.01 -0.02 0.01 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.05 -0.02 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.03 0.00 -0.00 -0.00 0.00 0.02 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.02 0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.06 -0.02 0.17 0.06 0.13 -0.18 0.94 0.14 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 -0.02 -0.01 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 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.02 0.02 -0.06 0.05 0.15 0.13 0.31 -0.53 0.75 -0.00 -0.00 -0.01 0.02 0.02 0.08 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.03 -0.04 -0.03 -0.02 0.04 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 0.55 0.67 0.49 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 -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 -0.00 0.00 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 0.06 -0.10 -0.13 -0.00 -0.00 -0.00 0.00 0.03 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.02 0.01 -0.05 0.04 -0.03 -0.06 -0.12 -0.19 0.80 -0.52 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.06 -0.00 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 -0.02 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.06 -0.02 0.12 0.94 0.30 -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 0.01 -0.03 0.02 0.00 0.00 0.00 -0.02 -0.01 -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 -0.00 0.00 -0.00 -0.00 -0.12 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.03 -0.04 -0.04 -0.32 0.59 0.71 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.02 -0.04 -0.03 0.14 -0.09 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.07 -0.03 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.03 -0.05 -0.02 -0.35 0.90 0.25 -0.00 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 0.00 0.00 -0.00 0.00 -0.00 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 0.01 0.00 -0.01 -0.00 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 11.00931 18.99840 18.99840 18.99840 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 230.09960 3265.32168 4725.27867 6206.16064 0.99922 -0.03934 -0.00423 0.03931 0.9992 -0.00716 0.00451 0.00699 0.99997 asymmetric 1 0.02653 0.01833 0.01396 0.55270 0.38193 0.29080 634369.2 45.06 53.22 64.20 71.86 78.41 88.24 99.91 108.53 116.13 128.63 142.21 171.72 211.94 225.45 253.07 262.81 269.17 285.61 325.27 331.11 361.35 402.53 409.10 424.12 435.48 442.36 457.30 471.50 494.49 535.28 552.60 594.69 601.32 648.19 676.20 685.31 711.26 718.36 730.00 756.49 778.50 800.53 870.70 931.61 950.66 997.37 1029.86 1062.77 1078.93 1131.14 1184.40 1257.66 1285.63 1322.92 1430.80 1490.50 1595.30 1613.84 1639.19 1937.78 2352.55 2367.73 2376.68 2382.86 2422.70 2443.21 2452.44 2475.68 2518.86 3813.45 3995.08 4705.76 4737.53 4862.34 5080.31 5138.96 5169.61 5187.49 5244.03 5282.54 5411.77 5441.42 5556.67 5574.17 5577.29 5583.88 5608.56 0.241618 0.267060 0.268004 0.186365 -1012.749426 -1012.723984 -1012.723040 -1012.804679 167.582 87.335 171.823 0.000 0.000 0.000 0.889 2.981 42.202 0.889 2.981 32.926 165.805 81.373 96.695 1 0.594 1.983 5.744 2 0.594 1.982 5.414 3 0.595 1.980 5.043 4 0.595 1.978 4.820 5 0.596 1.976 4.647 6 0.597 1.973 4.414 7 0.598 1.969 4.169 8 0.599 1.965 4.006 9 0.600 1.962 3.873 10 0.602 1.957 3.673 11 0.604 1.950 3.477 12 0.609 1.933 3.111 13 0.617 1.906 2.707 14 0.620 1.895 2.589 15 0.628 1.872 2.372 16 0.630 1.863 2.301 17 0.632 1.858 2.257 18 0.637 1.842 2.147 19 0.650 1.801 1.910 20 0.652 1.795 1.878 21 0.663 1.761 1.722 22 0.680 1.711 1.535 23 0.683 1.703 1.507 24 0.689 1.683 1.446 25 0.694 1.669 1.402 26 0.697 1.660 1.376 27 0.704 1.639 1.321 28 0.711 1.620 1.271 29 0.722 1.588 1.195 30 0.744 1.530 1.071 31 0.753 1.504 1.023 32 0.777 1.441 0.915 33 0.781 1.431 0.899 34 0.809 1.360 0.794 35 0.827 1.317 0.738 36 0.833 1.303 0.720 37 0.850 1.263 0.672 38 0.855 1.252 0.660 39 0.863 1.234 0.640 40 0.881 1.193 0.597 41 0.896 1.159 0.563 42 0.912 1.126 0.531 43 0.964 1.021 0.441 0.189685e-85 -85.721967 -197.382122 0.259846e+26 25.414716 58.519546 0.540697e+11 10.732954 24.713541 0.100000e+01 0.000000 0.000000 0.137192e+09 8.137328 18.736889 0.350295e+07 6.544434 15.069116 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8006 2.3720 0.5153 3.7062 -71.3351 -74.4562 -84.1631 -11.4508 -1.5397 6.0140 5.3164 2.1953 -7.5116 -11.4508 -1.5397 6.0140 -23.9779 75.8957 -23.6322 5.8065 -25.4658 5.9466 35.6528 -23.7926 24.3222 5.8802 -2322.6594 -1233.2244 -624.7059 -156.9373 34.8508 -98.7937 65.4133 -22.2837 30.3949 -517.2556 -499.3866 -332.7191 37.6490 3.9958 -36.5995 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9910441 2.067E-9 1.563E-5 0.2416185 0.2670596 -1012.7239845 -1012.7230403 -1012.8046789 7.1689357,-3.6745399,-3.4943958,3.640786,-6.6994462,-4.67187 C01 [X(B1F3H18O9)] -0.5906406 1.3262192 0.1355667 1.8191586 -0.0093504 -0.0818853 -0.0283564 1.9803116 0.0044476 -0.1687117 -0.0023579 1.8203426 -0.6344887 0.2906207 -0.0029062 0.2592737 -0.9404964 0.0526684 -0.0038886 0.0908709 -0.4706303 -1.0377281 -0.1077706 0.0795932 -0.0856601 -0.5433912 -0.0070257 0.0862786 -0.0061106 -0.4755251 -0.6899569 -0.0991916 0.0214111 -0.077436 -0.8705578 -0.3025324 0.0599212 -0.3419989 -0.8458259 -1.1986817 0.2599426 0.2385031 0.2952006 -1.0162677 0.1696227 0.2603461 0.196486 -0.9349631 0.5383107 -0.4778949 0.0941296 -0.5363536 1.1111168 -0.078974 0.1072677 -0.0976817 0.2864237 1.3723572 -0.1449179 -0.3743304 -0.1422814 0.2609554 0.0962791 -0.3254481 0.0944024 0.3859582 0.5660057 -0.1395373 -0.2163689 -0.1169807 0.3146804 0.1347487 -0.2039546 0.1410386 0.4227897 0.7463882 -0.1682214 -0.300811 -0.1851689 0.2743702 0.1052048 -0.3315653 0.1301595 0.5045095 0.766253 0.1212683 -0.3262971 0.1285013 0.2500879 -0.0624681 -0.3372317 -0.0527578 0.5023657 -1.0786174 -0.1195209 0.1693987 -0.1076237 -0.7163872 -0.1839782 0.1608058 -0.2104669 -0.6373773 0.4706254 0.2948409 0.1065773 0.3282063 0.6917299 0.2294953 0.1162376 0.2358281 0.388191 -0.8745313 0.0820315 0.0027664 0.1226138 -1.0046869 0.0386337 0.0039465 0.0455322 -0.6346922 0.6398549 0.0479792 -0.1890675 0.0872371 0.2553531 -0.0725949 -0.1789566 -0.052066 0.4012861 0.2839021 0.0093406 -0.052562 -0.0104204 0.2871899 0.0322143 -0.0694108 0.0691356 0.3088616 0.3225807 0.175258 0.0925656 0.1259616 0.5539914 0.1413632 0.0762611 0.1366109 0.3734984 -0.9504464 -0.0071814 0.0620122 0.0567068 -0.6227253 -0.1692107 0.070858 -0.1667422 -0.7534755 0.3321948 -0.0217936 0.023419 -0.0751551 0.1807435 0.00883 0.0171036 -0.020649 0.3007 -0.7283937 0.0466567 0.0322897 0.0646503 -0.6511143 -0.0937981 0.0097879 -0.0589399 -0.7398897 0.3075489 0.0368099 -0.0237597 0.0082502 0.2461589 0.0707542 -0.0054134 0.0405282 0.3012497 -0.956529 -0.0820073 0.0860998 -0.0160199 -0.6443503 -0.0343593 0.0726473 0.0019077 -0.749869 0.2926741 0.0477827 0.0143305 0.0047355 0.2146474 0.0064208 0.0165123 -0.0342785 0.303258 -0.7661269 0.0464178 0.1749316 0.0324442 -0.6747974 0.0357958 0.1680274 0.0310267 -0.7026159 0.2597777 -0.0703827 0.0057571 -0.0412728 0.5424175 -0.0579033 -0.0080578 -0.091707 0.3557594 0.3124473 -0.014 0.0034365 -0.0417747 0.3702649 0.0467647 0.0179271 0.0734889 0.313755 -0.8190062 0.0525294 0.0196193 0.0866095 -0.5048988 0.0130104 0.0203605 -0.0237393 -0.7916185 0.3924063 -0.0696914 0.1584853 -0.0835174 0.2629543 -0.0227474 0.1519701 -0.0320853 0.5697546 0.343826 -0.0407675 -0.0109298 -0.0926902 0.2240885 -0.0122808 0.0085228 0.0185864 0.3003331 -0.805879 0.1228699 0.1070713 0.1271011 -0.7641933 -0.0470247 0.1013391 -0.0400405 -0.6997023 0.4363497 -0.1714751 0.0712802 -0.2369286 0.4885273 -0.0423001 0.1136543 -0.0670945 0.2881442 0.3377237 0.1093557 0.0152404 0.1501477 0.4442779 0.000944 -0.0071366 -0.006886 0.3090041 99.880084|-1.4605935|94.6587235|-5.837283|1.6156495|85.0777007 0.000016405 -0.000057993 -0.000060778 -0.000029973 0.000034092 -0.000000925 0.000013510 -0.000005110 0.000005703 0.000014583 0.000017027 0.000014154 -0.000009633 0.000010867 0.000034123 0.000018868 -0.000026240 -0.000005979 -0.000010354 0.000003836 -0.000005904 -0.000030778 0.000019068 0.000010664 0.000013009 -0.000015607 -0.000013421 -0.000016080 -0.000018027 -0.000007806 0.000000656 0.000002213 0.000000068 -0.000001763 -0.000004623 0.000004008 -0.000012839 0.000020473 0.000006710 0.000010661 0.000003178 -0.000009879 -0.000000200 0.000003269 0.000000577 0.000000157 -0.000004883 0.000004355 -0.000003348 0.000005612 -0.000005881 -0.000001480 -0.000002411 0.000010477 0.000028094 0.000025851 0.000022354 -0.000007250 -0.000012200 -0.000017252 -0.000003280 0.000029831 0.000010820 0.000004272 -0.000015070 0.000000048 -0.000003791 -0.000012665 -0.000003293 0.000004360 -0.000005660 0.000003393 0.000016522 0.000010883 -0.000003289 0.000010041 -0.000010900 0.000007221 -0.000020442 -0.000000535 -0.000011946 0.000002970 0.000006578 0.000008851 -0.000017155 0.000005780 -0.000000938 0.000010608 -0.000011326 0.000004954 0.000003650 0.000004693 -0.000001187 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0937,-1.829,.0152;.6774,-2.9545,.1584;-1.4596,-2.0363,.1077;.2639,-.8557,1.0413;.2095,-1.2194,-1.3219;-.2205,-.3076,-1.5037;1.1822,-1.2962,-1.6322;-1.1093,-.2945,1.9608;3.3775,.8476,-.194;-.7064,3.121,.4961;2.6322,-1.4811,-2.04;3.2277,-.7907,-1.6511;-.974,.998,-1.6717;-1.8354,.9138,-1.2144;2.9561,-2.3329,-1.7282;-.5443,1.7843,-1.2833;4.0231,.4107,-.8019;4.5988,1.093,-1.1562;-1.914,.1561,2.2851;-2.2023,-.3299,3.0639;.0646,3.0925,-.1286;.2601,4.0007,-.3788;-2.1004,2.8376,1.4182;-1.9554,2.0571,1.982;-2.8167,2.5504,.8334;-3.274,.662,-.1051;-2.9284,.2079,.6885;-3.9286,.0709,-.4907;2.0736,1.3176,.8069;1.4391,1.994,.5092;1.5377,.536,1.0089; Gaussian 16 30-Sep-2022 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0937,-1.829,.0152;.6774,-2.9545,.1584;-1.4596,-2.0363,.1077;.2639,-.8557,1.0413;.2095,-1.2194,-1.3219;-.2205,-.3076,-1.5037;1.1822,-1.2962,-1.6322;-1.1093,-.2945,1.9608;3.3775,.8476,-.194;-.7064,3.121,.4961;2.6322,-1.4811,-2.04;3.2277,-.7907,-1.6511;-.974,.998,-1.6717;-1.8354,.9138,-1.2144;2.9561,-2.3329,-1.7282;-.5443,1.7843,-1.2833;4.0231,.4107,-.8019;4.5988,1.093,-1.1562;-1.914,.1561,2.2851;-2.2023,-.3299,3.0639;.0646,3.0925,-.1286;.2601,4.0007,-.3788;-2.1004,2.8376,1.4182;-1.9554,2.0571,1.982;-2.8167,2.5504,.8334;-3.274,.662,-.1051;-2.9284,.2079,.6885;-3.9286,.0709,-.4907;2.0736,1.3176,.8069;1.4391,1.994,.5092;1.5377,.536,1.0089; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF134 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1080.3199813722 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) -0.0327731705 0.000000 1.371871 0.000000 1.384674 2.326489 0.000000 1.458767 2.314200 2.288184 0.000000 1.500426 2.328326 2.344624 2.391623 0.000000 2.153512 3.251950 2.668489 2.648006 1.024342 0.000000 2.150728 2.492283 3.248765 2.860924 1.023869 1.720807 0.000000 2.678008 3.676527 2.567239 1.745321 3.656646 3.576765 4.377703 0.000000 4.388255 4.676611 5.639652 3.757898 3.947232 3.999371 3.388709 5.106767 0.000000 5.010881 6.240272 5.226519 4.129481 4.794077 3.998865 5.254319 3.738068 4.724673 0.000000 3.431463 3.290146 4.654416 3.936286 2.540349 3.130838 1.517523 5.604770 3.063705 6.225558 0.000000 3.858264 3.802708 5.159097 4.004683 3.066244 3.484991 2.107152 5.665863 2.197591 5.948877 0.991333 0.000000 3.407591 4.658154 3.550919 3.511143 2.537620 1.516722 3.148568 3.857913 4.597940 3.046030 4.391538 4.566618 0.000000 3.473966 4.812829 3.254676 3.553356 2.957001 2.045397 3.763575 3.474109 5.312233 3.012044 5.135805 5.360179 0.978878 0.000000 3.548852 3.022926 4.791330 4.135260 2.991422 3.773939 2.056870 5.855914 3.556305 6.935905 0.963168 1.567897 5.151996 5.810646 0.000000 3.865881 5.101780 4.167767 3.609222 3.097129 2.128321 3.548545 3.894201 4.176685 2.231421 4.618027 4.582004 0.976638 1.558639 5.422439 0.000000 4.757319 4.841594 6.072573 4.374164 4.179883 4.360800 3.416689 5.871294 0.988560 5.603454 2.654609 1.672463 5.106094 5.894549 3.086183 4.793783 0.000000 5.650585 5.786846 6.935008 5.236195 4.963896 5.030657 4.196141 6.650056 1.574028 5.915050 3.357813 2.381780 5.597345 6.436949 3.842231 5.190952 0.960382 0.000000 3.522301 4.573188 3.123182 2.704405 4.405880 4.175916 5.200075 0.977573 5.884193 3.667337 6.484948 6.544242 4.153110 3.581508 6.783765 4.154568 6.696549 7.425382 0.000000 3.998508 4.860345 3.493166 3.232550 5.083613 4.979069 5.868712 1.553266 6.567697 4.554117 7.123699 7.206142 5.069244 4.470506 7.320192 5.110443 7.365404 8.129492 0.962196 0.000000 4.926115 6.084779 5.355766 4.122699 4.476306 3.678700 4.771796 4.149168 4.002376 0.992763 5.582460 5.234734 2.801187 3.087976 6.352532 1.848046 4.828570 5.060907 4.285260 5.200396 0.000000 5.853712 6.988462 6.296086 5.059804 5.304889 4.478648 5.520726 5.079187 4.437842 1.572762 6.199780 5.777835 3.494453 3.823420 7.014606 2.525406 5.217995 5.280487 5.157947 6.055602 0.962138 0.000000 5.269972 6.546177 5.087601 4.401415 5.413258 4.686614 6.096613 3.329686 6.047034 1.695224 7.280667 7.139624 3.768356 3.271399 7.886867 3.290697 6.950994 7.385822 2.824347 3.571002 2.672996 3.186543 0.000000 4.736687 5.947590 4.529363 3.780829 5.132097 4.555486 5.843960 2.499256 5.885421 2.213581 7.052803 6.940801 3.928676 3.396892 7.560514 3.567604 6.797369 7.330479 1.925452 2.632336 3.099616 3.776245 0.973734 0.000000 5.221416 6.555049 4.838034 4.597216 5.292902 4.513427 6.071788 3.504189 6.505612 2.211972 7.362067 7.339681 3.475821 2.799136 7.983351 3.198585 7.350901 7.814864 2.941913 3.694373 3.085675 3.611072 0.968252 1.517991 0.000000 4.041489 5.363048 3.258565 4.016699 4.141864 3.495769 5.101383 3.141425 6.654665 3.605691 6.574154 6.839076 2.803068 1.834028 7.100544 3.177868 7.334631 7.954330 2.796181 3.489206 4.129686 4.869528 2.903664 2.835663 2.157808 0.000000 3.554987 4.825354 2.744327 3.383248 3.990676 3.522019 4.954299 2.276037 6.399417 3.668887 6.420093 6.661014 3.164549 2.305248 6.850076 3.472300 7.112428 7.800332 1.892363 2.541435 4.236380 5.068694 2.851961 2.457540 2.349642 0.977423 0.000000 4.309572 5.548933 3.300735 4.558792 4.413644 3.862677 5.412285 3.753915 7.353284 4.545310 6.917622 7.300883 3.314255 2.369814 7.396575 3.875246 7.965123 8.614216 3.430911 3.971844 5.020665 5.744717 3.826356 3.735322 3.022836 0.962591 1.552289 0.000000 3.901899 4.540998 4.921528 2.837835 3.800383 3.639088 3.684481 3.749870 1.709581 3.328277 4.031074 3.437761 3.941216 4.419208 4.531194 3.382382 2.685344 3.206313 4.408540 5.108045 2.839340 3.448796 4.484073 4.261623 5.043405 5.464317 5.125048 6.266201 0.000000 4.148372 5.019115 4.980758 3.128161 3.897564 3.479020 3.934072 3.720116 2.359226 2.423522 4.471972 3.952271 3.401658 3.854913 5.101942 2.681619 3.301936 3.683570 4.216083 5.018723 1.871576 2.491082 3.750510 3.700882 4.304280 4.936135 4.722093 5.788892 0.974082 0.000000 3.040043 3.694158 4.051284 1.886932 3.205925 3.180556 3.233934 2.933051 2.220065 3.461418 3.816032 3.419254 3.702333 4.057584 4.211165 3.338783 3.077622 3.790477 3.699652 4.354412 3.162280 3.944964 4.324506 3.932340 4.801024 4.940610 4.489650 5.687381 0.968970 1.544482 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.694,-1.738,-.2104;-1.7751,-2.4202,-.7083;.4078,-2.5209,.09;-.2587,-.736,-1.1771;-1.1253,-1.019,1.034;-.4359,-.3799,1.4408;-2.0827,-.6564,1.0255;1.438,-.8541,-1.5686;-2.5829,2.1859,-.7505;2.0596,2.4377,.09;-3.5221,-.1811,.9529;-3.6124,.6881,.4848;.6979,.4727,1.9775;1.5407,.0095,1.7949;-4.0544,-.816,.4619;.7885,1.3561,1.5711;-3.5098,2.0908,-.4202;-3.8257,2.9653,-.1799;2.4144,-.8075,-1.5809;2.7054,-1.3928,-2.2871;1.1924,2.7651,.4455;1.3275,3.6748,.728;3.4201,1.5502,-.395;3.1506,.8944,-1.0624;3.7193,.9972,.3413;3.0125,-.8744,1.1497;2.7837,-1.1558,.2421;3.1958,-1.6798,1.6439;-.9572,2.0135,-1.2504;-.2303,2.3553,-.6993;-.7657,1.0712,-1.3701; 0.5526994 0.3819333 0.2907983 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= 1.67D-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 -1012.99104406783 -1012.99104407 1 1.009877657484e+03 -4.562718056804e+03 1.459562147050e+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. PT89.100S Fri Sep 30 00:26:08 2022 -24.66098 -24.64184 -24.63939 -19.16714 -19.16335 -19.15814 -19.15555 -19.14446 -19.14198 -19.13842 -19.13101 -19.12379 -6.86830 -1.20646 -1.16378 -1.15943 -1.06913 -1.05733 -1.04807 -1.04392 -1.03460 -1.03084 -1.02250 -1.01981 -1.00736 -0.59882 -0.59597 -0.57937 -0.57167 -0.56751 -0.55964 -0.55313 -0.55006 -0.54832 -0.54412 -0.52642 -0.50875 -0.49697 -0.46200 -0.45313 -0.44031 -0.43866 -0.43074 -0.42466 -0.41903 -0.40717 -0.39742 -0.39543 -0.39397 -0.38337 -0.37719 -0.37362 -0.36873 -0.35930 -0.35287 -0.35204 -0.34109 -0.33973 -0.33648 -0.33239 -0.31914 -0.02238 0.00251 0.01407 0.01952 0.03891 0.05257 0.06170 0.06611 0.07316 0.08244 0.09428 0.10394 0.11043 0.11730 0.12036 0.12945 0.13342 0.13841 0.14195 0.14409 0.15454 0.15847 0.16470 0.16603 0.18016 0.18151 0.19139 0.19655 0.20327 0.20409 0.20775 0.21182 0.21482 0.21721 0.22527 0.22968 0.23491 0.23955 0.24376 0.24914 0.25251 0.25426 0.25879 0.26475 0.27200 0.27836 0.28049 0.28764 0.28959 0.29381 0.30207 0.30765 0.31654 0.31816 0.32337 0.32674 0.33580 0.34389 0.35447 0.37091 0.37586 0.37913 0.38977 0.39624 0.41980 0.42692 0.43111 0.43477 0.44887 0.46464 0.47977 0.48465 0.49799 0.50368 0.50920 0.52028 0.52540 0.53236 0.53613 0.54991 0.56209 0.56954 0.57184 0.58593 0.59116 0.60222 0.61112 0.61672 0.62224 0.63012 0.64849 0.65351 0.66272 0.68389 0.70272 0.77138 0.92898 0.93243 0.93730 0.94659 0.95006 0.96209 0.96734 0.97623 0.99238 1.00034 1.00697 1.01170 1.02010 1.03153 1.03703 1.04033 1.04649 1.05528 1.06042 1.06261 1.07147 1.07515 1.08492 1.09585 1.10114 1.11452 1.12395 1.13428 1.18526 1.22774 1.23294 1.25102 1.25947 1.26567 1.28343 1.29510 1.29687 1.30449 1.31801 1.32590 1.33102 1.33989 1.35014 1.35385 1.36415 1.37669 1.38655 1.39074 1.39821 1.40262 1.41261 1.42145 1.42957 1.43789 1.45112 1.45589 1.46277 1.48449 1.49973 1.50389 1.51979 1.53691 1.54941 1.55708 1.56802 1.58045 1.58614 1.59015 1.61053 1.62721 1.64297 1.65296 1.66431 1.68202 1.69846 1.71271 1.72084 1.72967 1.73978 1.77170 1.77745 1.80438 1.84198 1.84866 1.91171 1.96348 1.99878 2.00078 2.01043 2.01257 2.02641 2.03413 2.07167 2.07573 2.12126 2.17552 2.18994 2.20559 2.23582 2.25182 2.26944 2.29046 2.32138 2.32818 2.33705 2.35676 2.37829 2.38198 2.39017 2.45103 2.46958 2.49790 2.52210 2.53360 2.56993 2.57990 2.61983 2.64289 2.66732 2.70261 2.71420 2.73528 2.74234 2.76979 2.80520 2.80944 2.86513 2.87504 3.05128 3.06078 3.07252 3.09283 3.10440 3.11169 3.11279 3.12304 3.12708 3.13570 3.14911 3.15780 3.16261 3.16637 3.20935 3.22116 3.22338 3.26370 3.27402 3.29332 3.29588 3.29953 3.30545 3.32546 3.35007 3.36845 3.46017 3.64414 3.65625 3.67331 3.70267 3.70438 3.71948 3.73045 3.74112 3.78333 3.80402 3.81000 3.81225 3.82143 3.82673 3.84349 3.87622 3.88040 3.88293 3.89123 3.89794 3.90572 3.91908 3.92226 3.93412 3.95276 3.95346 3.99022 4.07940 4.24626 4.26402 4.39519 4.63600 4.66656 4.95892 4.97370 4.98579 4.99492 4.99556 5.00729 5.01184 5.04026 5.06076 5.33810 5.35617 5.38391 5.39427 5.40628 5.42494 5.43223 5.46728 5.55448 5.61363 5.62372 5.63581 5.64417 5.65368 5.66492 5.69077 5.73518 5.82024 6.33486 6.33805 6.38903 6.41753 6.44023 6.46146 6.55559 6.64556 6.66479 14.55374 49.86997 49.87228 49.88287 49.88837 49.89716 49.90984 49.92353 49.92733 49.95805 66.83670 66.84957 66.86087 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.885695 -0.317015 -0.345770 -0.440224 -0.919828 0.550131 0.582105 0.307373 0.407520 0.432605 -0.691847 0.444553 -0.691115 0.367364 0.271271 0.371164 -0.709304 0.288558 -0.676561 0.308763 -0.783321 0.304698 -0.577469 0.327324 0.289542 -0.672132 0.360634 0.298327 -0.640439 0.379640 0.287756 -0.00000 2.8006 2.3720 0.5153 3.7062 -71.3351 -74.4562 -84.1631 -11.4508 -1.5397 6.0139 5.3164 2.1953 -7.5116 -11.4508 -1.5397 6.0139 -23.9779 75.8957 -23.6322 5.8065 -25.4658 5.9466 35.6528 -23.7926 24.3222 5.8802 -2322.6595 -1233.2243 -624.7059 -156.9373 34.8508 -98.7937 65.4133 -22.2837 30.3949 -517.2555 -499.3866 -332.7191 37.6490 3.9958 -36.5995 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-132 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF134 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9910441 RMSD=2.621e-09 Dipole=-0.5906413,1.3262194,0.1355663 Quadrupole=7.1689331,-3.6745377,-3.4943954,3.6407887,-6.6994463,-4.6718683 PG=C01 [X(B1F3H18O9)] 0 -0.0936916155 -1.8289636821 0.0151602955 0 0.6774186827 -2.9545244092 0.1584478976 0 -1.4596158991 -2.0363416993 0.1077262443 0 0.2638520285 -0.8556887195 1.0412698165 0 0.2095105567 -1.2193887224 -1.3219124598 0 -0.2204514392 -0.3076026968 -1.5037225473 0 1.1822016988 -1.2961523629 -1.6322136782 0 -1.1093310084 -0.2944727475 1.9608074131 0 3.3774836153 0.847595552 -0.194010136 0 -0.706366178 3.1210080462 0.4961370824 0 2.632150344 -1.4811457504 -2.0400145434 0 3.2277466945 -0.7907020239 -1.651051076 0 -0.9739535896 0.9979534076 -1.6716578493 0 -1.8353979547 0.9138382343 -1.2144476737 0 2.9560526562 -2.3329497328 -1.7282298798 0 -0.5443385837 1.7843463943 -1.2832787241 0 4.0231345554 0.4107307673 -0.8019044843 0 4.5987943997 1.0929644426 -1.1561741071 0 -1.9139775727 0.156109454 2.2851055188 0 -2.202340104 -0.3299163348 3.0638528625 0 0.0646123032 3.0925063432 -0.1286488854 0 0.2601272837 4.0007491199 -0.3788073471 0 -2.1003915075 2.837647513 1.418191338 0 -1.955447798 2.0571052193 1.982019574 0 -2.8166869469 2.550406814 0.8334479125 0 -3.2739976663 0.661985247 -0.1050961322 0 -2.9284310243 0.2079052554 0.6884722747 0 -3.9286493139 0.0709389747 -0.4906815926 0 2.0736435444 1.3175643546 0.8068874735 0 1.4391474435 1.9940384945 0.5091751852 0 1.5377408226 0.5359536332 1.0088670071 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0937,-1.829,.0152;.6774,-2.9545,.1584;-1.4596,-2.0363,.1077;.2639,-.8557,1.0413;.2095,-1.2194,-1.3219;-.2205,-.3076,-1.5037;1.1822,-1.2962,-1.6322;-1.1093,-.2945,1.9608;3.3775,.8476,-.194;-.7064,3.121,.4961;2.6322,-1.4811,-2.04;3.2277,-.7907,-1.6511;-.974,.998,-1.6717;-1.8354,.9138,-1.2144;2.9561,-2.3329,-1.7282;-.5443,1.7843,-1.2833;4.0231,.4107,-.8019;4.5988,1.093,-1.1562;-1.914,.1561,2.2851;-2.2023,-.3299,3.0639;.0646,3.0925,-.1286;.2601,4.0007,-.3788;-2.1004,2.8376,1.4182;-1.9554,2.0571,1.982;-2.8167,2.5504,.8334;-3.274,.662,-.1051;-2.9284,.2079,.6885;-3.9286,.0709,-.4907;2.0736,1.3176,.8069;1.4391,1.994,.5092;1.5377,.536,1.0089; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF134 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1080.3199813722 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) -0.0327731705 0.000000 1.371871 0.000000 1.384674 2.326489 0.000000 1.458767 2.314200 2.288184 0.000000 1.500426 2.328326 2.344624 2.391623 0.000000 2.153512 3.251950 2.668489 2.648006 1.024342 0.000000 2.150728 2.492283 3.248765 2.860924 1.023869 1.720807 0.000000 2.678008 3.676527 2.567239 1.745321 3.656646 3.576765 4.377703 0.000000 4.388255 4.676611 5.639652 3.757898 3.947232 3.999371 3.388709 5.106767 0.000000 5.010881 6.240272 5.226519 4.129481 4.794077 3.998865 5.254319 3.738068 4.724673 0.000000 3.431463 3.290146 4.654416 3.936286 2.540349 3.130838 1.517523 5.604770 3.063705 6.225558 0.000000 3.858264 3.802708 5.159097 4.004683 3.066244 3.484991 2.107152 5.665863 2.197591 5.948877 0.991333 0.000000 3.407591 4.658154 3.550919 3.511143 2.537620 1.516722 3.148568 3.857913 4.597940 3.046030 4.391538 4.566618 0.000000 3.473966 4.812829 3.254676 3.553356 2.957001 2.045397 3.763575 3.474109 5.312233 3.012044 5.135805 5.360179 0.978878 0.000000 3.548852 3.022926 4.791330 4.135260 2.991422 3.773939 2.056870 5.855914 3.556305 6.935905 0.963168 1.567897 5.151996 5.810646 0.000000 3.865881 5.101780 4.167767 3.609222 3.097129 2.128321 3.548545 3.894201 4.176685 2.231421 4.618027 4.582004 0.976638 1.558639 5.422439 0.000000 4.757319 4.841594 6.072573 4.374164 4.179883 4.360800 3.416689 5.871294 0.988560 5.603454 2.654609 1.672463 5.106094 5.894549 3.086183 4.793783 0.000000 5.650585 5.786846 6.935008 5.236195 4.963896 5.030657 4.196141 6.650056 1.574028 5.915050 3.357813 2.381780 5.597345 6.436949 3.842231 5.190952 0.960382 0.000000 3.522301 4.573188 3.123182 2.704405 4.405880 4.175916 5.200075 0.977573 5.884193 3.667337 6.484948 6.544242 4.153110 3.581508 6.783765 4.154568 6.696549 7.425382 0.000000 3.998508 4.860345 3.493166 3.232550 5.083613 4.979069 5.868712 1.553266 6.567697 4.554117 7.123699 7.206142 5.069244 4.470506 7.320192 5.110443 7.365404 8.129492 0.962196 0.000000 4.926115 6.084779 5.355766 4.122699 4.476306 3.678700 4.771796 4.149168 4.002376 0.992763 5.582460 5.234734 2.801187 3.087976 6.352532 1.848046 4.828570 5.060907 4.285260 5.200396 0.000000 5.853712 6.988462 6.296086 5.059804 5.304889 4.478648 5.520726 5.079187 4.437842 1.572762 6.199780 5.777835 3.494453 3.823420 7.014606 2.525406 5.217995 5.280487 5.157947 6.055602 0.962138 0.000000 5.269972 6.546177 5.087601 4.401415 5.413258 4.686614 6.096613 3.329686 6.047034 1.695224 7.280667 7.139624 3.768356 3.271399 7.886867 3.290697 6.950994 7.385822 2.824347 3.571002 2.672996 3.186543 0.000000 4.736687 5.947590 4.529363 3.780829 5.132097 4.555486 5.843960 2.499256 5.885421 2.213581 7.052803 6.940801 3.928676 3.396892 7.560514 3.567604 6.797369 7.330479 1.925452 2.632336 3.099616 3.776245 0.973734 0.000000 5.221416 6.555049 4.838034 4.597216 5.292902 4.513427 6.071788 3.504189 6.505612 2.211972 7.362067 7.339681 3.475821 2.799136 7.983351 3.198585 7.350901 7.814864 2.941913 3.694373 3.085675 3.611072 0.968252 1.517991 0.000000 4.041489 5.363048 3.258565 4.016699 4.141864 3.495769 5.101383 3.141425 6.654665 3.605691 6.574154 6.839076 2.803068 1.834028 7.100544 3.177868 7.334631 7.954330 2.796181 3.489206 4.129686 4.869528 2.903664 2.835663 2.157808 0.000000 3.554987 4.825354 2.744327 3.383248 3.990676 3.522019 4.954299 2.276037 6.399417 3.668887 6.420093 6.661014 3.164549 2.305248 6.850076 3.472300 7.112428 7.800332 1.892363 2.541435 4.236380 5.068694 2.851961 2.457540 2.349642 0.977423 0.000000 4.309572 5.548933 3.300735 4.558792 4.413644 3.862677 5.412285 3.753915 7.353284 4.545310 6.917622 7.300883 3.314255 2.369814 7.396575 3.875246 7.965123 8.614216 3.430911 3.971844 5.020665 5.744717 3.826356 3.735322 3.022836 0.962591 1.552289 0.000000 3.901899 4.540998 4.921528 2.837835 3.800383 3.639088 3.684481 3.749870 1.709581 3.328277 4.031074 3.437761 3.941216 4.419208 4.531194 3.382382 2.685344 3.206313 4.408540 5.108045 2.839340 3.448796 4.484073 4.261623 5.043405 5.464317 5.125048 6.266201 0.000000 4.148372 5.019115 4.980758 3.128161 3.897564 3.479020 3.934072 3.720116 2.359226 2.423522 4.471972 3.952271 3.401658 3.854913 5.101942 2.681619 3.301936 3.683570 4.216083 5.018723 1.871576 2.491082 3.750510 3.700882 4.304280 4.936135 4.722093 5.788892 0.974082 0.000000 3.040043 3.694158 4.051284 1.886932 3.205925 3.180556 3.233934 2.933051 2.220065 3.461418 3.816032 3.419254 3.702333 4.057584 4.211165 3.338783 3.077622 3.790477 3.699652 4.354412 3.162280 3.944964 4.324506 3.932340 4.801024 4.940610 4.489650 5.687381 0.968970 1.544482 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.694,-1.738,-.2104;-1.7751,-2.4202,-.7083;.4078,-2.5209,.09;-.2587,-.736,-1.1771;-1.1253,-1.019,1.034;-.4359,-.3799,1.4408;-2.0827,-.6564,1.0255;1.438,-.8541,-1.5686;-2.5829,2.1859,-.7505;2.0596,2.4377,.09;-3.5221,-.1811,.9529;-3.6124,.6881,.4848;.6979,.4727,1.9775;1.5407,.0095,1.7949;-4.0544,-.816,.4619;.7885,1.3561,1.5711;-3.5098,2.0908,-.4202;-3.8257,2.9653,-.1799;2.4144,-.8075,-1.5809;2.7054,-1.3928,-2.2871;1.1924,2.7651,.4455;1.3275,3.6748,.728;3.4201,1.5502,-.395;3.1506,.8944,-1.0624;3.7193,.9972,.3413;3.0125,-.8744,1.1497;2.7837,-1.1558,.2421;3.1958,-1.6798,1.6439;-.9572,2.0135,-1.2504;-.2303,2.3553,-.6993;-.7657,1.0712,-1.3701; 0.5526994 0.3819333 0.2907983 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= 1.67D-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 -1012.99104406783 -1012.99104407 1 1.009877657484e+03 -4.562718056804e+03 1.459562147050e+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. 1 Singlet-A 7.3709 168.21 0.0121 0.000 61 62 0.66771 61 63 -0.18090 -1012.72016952 2 Singlet-A 7.7447 160.09 0.0259 0.000 58 62 -0.21735 59 62 0.59585 60 62 0.25005 3 Singlet-A 7.8016 158.92 0.0350 0.000 57 62 0.43900 58 62 0.18929 60 62 0.40029 60 63 -0.19406 61 63 0.17635 4 Singlet-A 7.8096 158.76 0.0093 0.000 55 62 -0.11224 57 62 0.48349 59 62 0.23680 60 62 -0.34572 60 63 0.18622 61 63 -0.11822 5 Singlet-A 8.0049 154.89 0.0142 0.000 56 62 0.12204 60 62 -0.23790 61 62 0.21148 61 63 0.58936 61 66 -0.10825 6 Singlet-A 8.0082 154.82 0.0738 0.000 55 62 0.28696 56 62 -0.14584 58 62 0.50530 58 63 -0.16264 59 62 0.20984 59 63 -0.14383 7 Singlet-A 8.0450 154.11 0.0334 0.000 55 62 0.58238 55 65 0.10314 57 62 0.18473 58 62 -0.25401 58 63 0.11060 8 Singlet-A 8.1143 152.80 0.0061 0.000 54 62 0.44923 54 63 0.10312 56 62 0.46053 56 63 -0.10350 56 64 -0.13897 9 Singlet-A 8.1349 152.41 0.0849 0.000 54 62 0.47600 54 63 0.11597 56 62 -0.41079 58 62 -0.12624 58 63 0.12176 10 Singlet-A 8.2800 149.74 0.0378 0.000 60 62 0.26226 60 63 0.50957 60 66 -0.13567 61 63 0.18401 61 64 0.28975 11 Singlet-A 8.3738 148.06 0.0275 0.000 58 62 0.23948 58 63 0.40640 58 64 -0.18349 59 62 0.11494 59 63 0.30678 59 64 -0.11415 61 64 0.23540 12 Singlet-A 8.3994 147.61 0.0047 0.000 58 63 -0.16219 59 63 -0.11679 60 63 -0.25996 60 64 0.13572 60 66 0.10129 61 64 0.56420 13 Singlet-A 8.5732 144.62 0.0043 0.000 58 63 -0.32866 59 63 0.56480 59 64 0.14048 14 Singlet-A 8.6651 143.09 0.0002 0.000 53 62 0.13773 61 65 0.65146 15 Singlet-A 8.6771 142.89 0.0266 0.000 56 62 0.11847 57 63 0.56246 57 64 0.28271 58 64 0.12270 61 65 -0.10094 16 Singlet-A 8.7186 142.21 0.0081 0.000 53 62 0.64166 61 65 -0.13683 17 Singlet-A 8.7947 140.98 0.0068 0.000 51 62 -0.10585 52 62 -0.11486 56 62 -0.10825 56 63 -0.14809 56 64 -0.16470 59 64 0.11631 60 64 0.47632 60 65 0.16630 60 66 -0.11066 61 64 -0.10658 61 66 0.24056 18 Singlet-A 8.8129 140.69 0.0072 0.000 51 62 -0.13590 52 62 0.62190 56 63 -0.10731 60 64 0.10053 19 Singlet-A 8.8371 140.30 0.0072 0.000 52 62 0.18597 56 62 0.13010 56 63 0.24717 56 64 0.18865 58 63 -0.10231 60 63 -0.15475 60 66 -0.23220 61 66 0.40918 20 Singlet-A 8.8674 139.82 0.0011 0.000 51 62 0.11216 55 63 0.10096 56 62 0.12077 56 63 0.24509 56 64 0.21511 59 64 -0.16961 60 63 0.18953 60 64 0.42836 61 66 -0.19251 PT6727.300S Fri Sep 30 00:41:09 2022 -24.66098 -24.64184 -24.63939 -19.16714 -19.16335 -19.15814 -19.15555 -19.14446 -19.14198 -19.13842 -19.13101 -19.12379 -6.86830 -1.20646 -1.16378 -1.15943 -1.06913 -1.05733 -1.04807 -1.04392 -1.03460 -1.03084 -1.02250 -1.01981 -1.00736 -0.59882 -0.59597 -0.57937 -0.57167 -0.56751 -0.55964 -0.55313 -0.55006 -0.54832 -0.54412 -0.52642 -0.50875 -0.49697 -0.46200 -0.45313 -0.44031 -0.43866 -0.43074 -0.42466 -0.41903 -0.40717 -0.39742 -0.39543 -0.39397 -0.38337 -0.37719 -0.37362 -0.36873 -0.35930 -0.35287 -0.35204 -0.34109 -0.33973 -0.33648 -0.33239 -0.31914 -0.02238 0.00251 0.01407 0.01952 0.03891 0.05257 0.06170 0.06611 0.07316 0.08244 0.09428 0.10394 0.11043 0.11730 0.12036 0.12945 0.13342 0.13841 0.14195 0.14409 0.15454 0.15847 0.16470 0.16603 0.18016 0.18151 0.19139 0.19655 0.20327 0.20409 0.20775 0.21182 0.21482 0.21721 0.22527 0.22968 0.23491 0.23955 0.24376 0.24914 0.25251 0.25426 0.25879 0.26475 0.27200 0.27836 0.28049 0.28764 0.28959 0.29381 0.30207 0.30765 0.31654 0.31816 0.32337 0.32674 0.33580 0.34389 0.35447 0.37091 0.37586 0.37913 0.38977 0.39624 0.41980 0.42692 0.43111 0.43477 0.44887 0.46464 0.47977 0.48465 0.49799 0.50368 0.50920 0.52028 0.52540 0.53236 0.53613 0.54991 0.56209 0.56954 0.57184 0.58593 0.59116 0.60222 0.61112 0.61672 0.62224 0.63012 0.64849 0.65351 0.66272 0.68389 0.70272 0.77138 0.92898 0.93243 0.93730 0.94659 0.95006 0.96209 0.96734 0.97623 0.99238 1.00034 1.00697 1.01170 1.02010 1.03153 1.03703 1.04033 1.04649 1.05528 1.06042 1.06261 1.07147 1.07515 1.08492 1.09585 1.10114 1.11452 1.12395 1.13428 1.18526 1.22774 1.23294 1.25102 1.25947 1.26567 1.28343 1.29510 1.29687 1.30449 1.31801 1.32590 1.33102 1.33989 1.35014 1.35385 1.36415 1.37669 1.38655 1.39074 1.39821 1.40262 1.41261 1.42145 1.42957 1.43789 1.45112 1.45589 1.46277 1.48449 1.49973 1.50389 1.51979 1.53691 1.54941 1.55708 1.56802 1.58045 1.58614 1.59015 1.61053 1.62721 1.64297 1.65296 1.66431 1.68202 1.69846 1.71271 1.72084 1.72967 1.73978 1.77170 1.77745 1.80438 1.84198 1.84866 1.91171 1.96348 1.99878 2.00078 2.01043 2.01257 2.02641 2.03413 2.07167 2.07573 2.12126 2.17552 2.18994 2.20559 2.23582 2.25182 2.26944 2.29046 2.32138 2.32818 2.33705 2.35676 2.37829 2.38198 2.39017 2.45103 2.46958 2.49790 2.52210 2.53360 2.56993 2.57990 2.61983 2.64289 2.66732 2.70261 2.71420 2.73528 2.74234 2.76979 2.80520 2.80944 2.86513 2.87504 3.05128 3.06078 3.07252 3.09283 3.10440 3.11169 3.11279 3.12304 3.12708 3.13570 3.14911 3.15780 3.16261 3.16637 3.20935 3.22116 3.22338 3.26370 3.27402 3.29332 3.29588 3.29953 3.30545 3.32546 3.35007 3.36845 3.46017 3.64414 3.65625 3.67331 3.70267 3.70438 3.71948 3.73045 3.74112 3.78333 3.80402 3.81000 3.81225 3.82143 3.82673 3.84349 3.87622 3.88040 3.88293 3.89123 3.89794 3.90572 3.91908 3.92226 3.93412 3.95276 3.95346 3.99022 4.07940 4.24626 4.26402 4.39519 4.63600 4.66656 4.95892 4.97370 4.98579 4.99492 4.99556 5.00729 5.01184 5.04026 5.06076 5.33810 5.35617 5.38391 5.39427 5.40628 5.42494 5.43223 5.46728 5.55448 5.61363 5.62372 5.63581 5.64417 5.65368 5.66492 5.69077 5.73518 5.82024 6.33486 6.33805 6.38903 6.41753 6.44023 6.46146 6.55559 6.64556 6.66479 14.55374 49.86997 49.87228 49.88287 49.88837 49.89716 49.90984 49.92353 49.92733 49.95805 66.83670 66.84957 66.86087 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.885695 -0.317015 -0.345770 -0.440224 -0.919828 0.550131 0.582105 0.307373 0.407520 0.432605 -0.691847 0.444553 -0.691115 0.367364 0.271271 0.371164 -0.709304 0.288558 -0.676561 0.308763 -0.783321 0.304698 -0.577469 0.327324 0.289542 -0.672132 0.360634 0.298327 -0.640439 0.379640 0.287756 -0.00000 2.8006 2.3720 0.5153 3.7062 -71.3351 -74.4562 -84.1631 -11.4508 -1.5397 6.0139 5.3164 2.1953 -7.5116 -11.4508 -1.5397 6.0139 -23.9779 75.8957 -23.6322 5.8065 -25.4658 5.9466 35.6528 -23.7926 24.3222 5.8802 -2322.6595 -1233.2243 -624.7059 -156.9373 34.8508 -98.7937 65.4133 -22.2837 30.3949 -517.2555 -499.3866 -332.7191 37.6490 3.9958 -36.5995 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-132 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF134 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9910441 RMSD=2.621e-09 PG=C01 [X(B1F3H18O9)] 0 -0.0936916155 -1.8289636821 0.0151602955 0 0.6774186827 -2.9545244092 0.1584478976 0 -1.4596158991 -2.0363416993 0.1077262443 0 0.2638520285 -0.8556887195 1.0412698165 0 0.2095105567 -1.2193887224 -1.3219124598 0 -0.2204514392 -0.3076026968 -1.5037225473 0 1.1822016988 -1.2961523629 -1.6322136782 0 -1.1093310084 -0.2944727475 1.9608074131 0 3.3774836153 0.847595552 -0.194010136 0 -0.706366178 3.1210080462 0.4961370824 0 2.632150344 -1.4811457504 -2.0400145434 0 3.2277466945 -0.7907020239 -1.651051076 0 -0.9739535896 0.9979534076 -1.6716578493 0 -1.8353979547 0.9138382343 -1.2144476737 0 2.9560526562 -2.3329497328 -1.7282298798 0 -0.5443385837 1.7843463943 -1.2832787241 0 4.0231345554 0.4107307673 -0.8019044843 0 4.5987943997 1.0929644426 -1.1561741071 0 -1.9139775727 0.156109454 2.2851055188 0 -2.202340104 -0.3299163348 3.0638528625 0 0.0646123032 3.0925063432 -0.1286488854 0 0.2601272837 4.0007491199 -0.3788073471 0 -2.1003915075 2.837647513 1.418191338 0 -1.955447798 2.0571052193 1.982019574 0 -2.8166869469 2.550406814 0.8334479125 0 -3.2739976663 0.661985247 -0.1050961322 0 -2.9284310243 0.2079052554 0.6884722747 0 -3.9286493139 0.0709389747 -0.4906815926 0 2.0736435444 1.3175643546 0.8068874735 0 1.4391474435 1.9940384945 0.5091751852 0 1.5377408226 0.5359536332 1.0088670071 Gaussian 16 30-Sep-2022 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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0937,-1.829,.0152;.6774,-2.9545,.1584;-1.4596,-2.0363,.1077;.2639,-.8557,1.0413;.2095,-1.2194,-1.3219;-.2205,-.3076,-1.5037;1.1822,-1.2962,-1.6322;-1.1093,-.2945,1.9608;3.3775,.8476,-.194;-.7064,3.121,.4961;2.6322,-1.4811,-2.04;3.2277,-.7907,-1.6511;-.974,.998,-1.6717;-1.8354,.9138,-1.2144;2.9561,-2.3329,-1.7282;-.5443,1.7843,-1.2833;4.0231,.4107,-.8019;4.5988,1.093,-1.1562;-1.914,.1561,2.2851;-2.2023,-.3299,3.0639;.0646,3.0925,-.1286;.2601,4.0007,-.3788;-2.1004,2.8376,1.4182;-1.9554,2.0571,1.982;-2.8167,2.5504,.8334;-3.274,.662,-.1051;-2.9284,.2079,.6885;-3.9286,.0709,-.4907;2.0736,1.3176,.8069;1.4391,1.994,.5092;1.5377,.536,1.0089; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF134 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1080.3199813722 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) -0.0327731705 0.000000 1.371871 0.000000 1.384674 2.326489 0.000000 1.458767 2.314200 2.288184 0.000000 1.500426 2.328326 2.344624 2.391623 0.000000 2.153512 3.251950 2.668489 2.648006 1.024342 0.000000 2.150728 2.492283 3.248765 2.860924 1.023869 1.720807 0.000000 2.678008 3.676527 2.567239 1.745321 3.656646 3.576765 4.377703 0.000000 4.388255 4.676611 5.639652 3.757898 3.947232 3.999371 3.388709 5.106767 0.000000 5.010881 6.240272 5.226519 4.129481 4.794077 3.998865 5.254319 3.738068 4.724673 0.000000 3.431463 3.290146 4.654416 3.936286 2.540349 3.130838 1.517523 5.604770 3.063705 6.225558 0.000000 3.858264 3.802708 5.159097 4.004683 3.066244 3.484991 2.107152 5.665863 2.197591 5.948877 0.991333 0.000000 3.407591 4.658154 3.550919 3.511143 2.537620 1.516722 3.148568 3.857913 4.597940 3.046030 4.391538 4.566618 0.000000 3.473966 4.812829 3.254676 3.553356 2.957001 2.045397 3.763575 3.474109 5.312233 3.012044 5.135805 5.360179 0.978878 0.000000 3.548852 3.022926 4.791330 4.135260 2.991422 3.773939 2.056870 5.855914 3.556305 6.935905 0.963168 1.567897 5.151996 5.810646 0.000000 3.865881 5.101780 4.167767 3.609222 3.097129 2.128321 3.548545 3.894201 4.176685 2.231421 4.618027 4.582004 0.976638 1.558639 5.422439 0.000000 4.757319 4.841594 6.072573 4.374164 4.179883 4.360800 3.416689 5.871294 0.988560 5.603454 2.654609 1.672463 5.106094 5.894549 3.086183 4.793783 0.000000 5.650585 5.786846 6.935008 5.236195 4.963896 5.030657 4.196141 6.650056 1.574028 5.915050 3.357813 2.381780 5.597345 6.436949 3.842231 5.190952 0.960382 0.000000 3.522301 4.573188 3.123182 2.704405 4.405880 4.175916 5.200075 0.977573 5.884193 3.667337 6.484948 6.544242 4.153110 3.581508 6.783765 4.154568 6.696549 7.425382 0.000000 3.998508 4.860345 3.493166 3.232550 5.083613 4.979069 5.868712 1.553266 6.567697 4.554117 7.123699 7.206142 5.069244 4.470506 7.320192 5.110443 7.365404 8.129492 0.962196 0.000000 4.926115 6.084779 5.355766 4.122699 4.476306 3.678700 4.771796 4.149168 4.002376 0.992763 5.582460 5.234734 2.801187 3.087976 6.352532 1.848046 4.828570 5.060907 4.285260 5.200396 0.000000 5.853712 6.988462 6.296086 5.059804 5.304889 4.478648 5.520726 5.079187 4.437842 1.572762 6.199780 5.777835 3.494453 3.823420 7.014606 2.525406 5.217995 5.280487 5.157947 6.055602 0.962138 0.000000 5.269972 6.546177 5.087601 4.401415 5.413258 4.686614 6.096613 3.329686 6.047034 1.695224 7.280667 7.139624 3.768356 3.271399 7.886867 3.290697 6.950994 7.385822 2.824347 3.571002 2.672996 3.186543 0.000000 4.736687 5.947590 4.529363 3.780829 5.132097 4.555486 5.843960 2.499256 5.885421 2.213581 7.052803 6.940801 3.928676 3.396892 7.560514 3.567604 6.797369 7.330479 1.925452 2.632336 3.099616 3.776245 0.973734 0.000000 5.221416 6.555049 4.838034 4.597216 5.292902 4.513427 6.071788 3.504189 6.505612 2.211972 7.362067 7.339681 3.475821 2.799136 7.983351 3.198585 7.350901 7.814864 2.941913 3.694373 3.085675 3.611072 0.968252 1.517991 0.000000 4.041489 5.363048 3.258565 4.016699 4.141864 3.495769 5.101383 3.141425 6.654665 3.605691 6.574154 6.839076 2.803068 1.834028 7.100544 3.177868 7.334631 7.954330 2.796181 3.489206 4.129686 4.869528 2.903664 2.835663 2.157808 0.000000 3.554987 4.825354 2.744327 3.383248 3.990676 3.522019 4.954299 2.276037 6.399417 3.668887 6.420093 6.661014 3.164549 2.305248 6.850076 3.472300 7.112428 7.800332 1.892363 2.541435 4.236380 5.068694 2.851961 2.457540 2.349642 0.977423 0.000000 4.309572 5.548933 3.300735 4.558792 4.413644 3.862677 5.412285 3.753915 7.353284 4.545310 6.917622 7.300883 3.314255 2.369814 7.396575 3.875246 7.965123 8.614216 3.430911 3.971844 5.020665 5.744717 3.826356 3.735322 3.022836 0.962591 1.552289 0.000000 3.901899 4.540998 4.921528 2.837835 3.800383 3.639088 3.684481 3.749870 1.709581 3.328277 4.031074 3.437761 3.941216 4.419208 4.531194 3.382382 2.685344 3.206313 4.408540 5.108045 2.839340 3.448796 4.484073 4.261623 5.043405 5.464317 5.125048 6.266201 0.000000 4.148372 5.019115 4.980758 3.128161 3.897564 3.479020 3.934072 3.720116 2.359226 2.423522 4.471972 3.952271 3.401658 3.854913 5.101942 2.681619 3.301936 3.683570 4.216083 5.018723 1.871576 2.491082 3.750510 3.700882 4.304280 4.936135 4.722093 5.788892 0.974082 0.000000 3.040043 3.694158 4.051284 1.886932 3.205925 3.180556 3.233934 2.933051 2.220065 3.461418 3.816032 3.419254 3.702333 4.057584 4.211165 3.338783 3.077622 3.790477 3.699652 4.354412 3.162280 3.944964 4.324506 3.932340 4.801024 4.940610 4.489650 5.687381 0.968970 1.544482 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.694,-1.738,-.2104;-1.7751,-2.4202,-.7083;.4078,-2.5209,.09;-.2587,-.736,-1.1771;-1.1253,-1.019,1.034;-.4359,-.3799,1.4408;-2.0827,-.6564,1.0255;1.438,-.8541,-1.5686;-2.5829,2.1859,-.7505;2.0596,2.4377,.09;-3.5221,-.1811,.9529;-3.6124,.6881,.4848;.6979,.4727,1.9775;1.5407,.0095,1.7949;-4.0544,-.816,.4619;.7885,1.3561,1.5711;-3.5098,2.0908,-.4202;-3.8257,2.9653,-.1799;2.4144,-.8075,-1.5809;2.7054,-1.3928,-2.2871;1.1924,2.7651,.4455;1.3275,3.6748,.728;3.4201,1.5502,-.395;3.1506,.8944,-1.0624;3.7193,.9972,.3413;3.0125,-.8744,1.1497;2.7837,-1.1558,.2421;3.1958,-1.6798,1.6439;-.9572,2.0135,-1.2504;-.2303,2.3553,-.6993;-.7657,1.0712,-1.3701; 0.5526994 0.3819333 0.2907983 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= 3.82D-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= 734 734 734 734 734 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99835463543 -1013.04046019632 -0.042105560884 -1013.04066049226 -0.000200295942 -1013.04093107973 -0.000270587474 -1013.04094835409 -0.000017274354 -1013.04094967238 -0.000001318297 -1013.04094976415 -0.000000091764 -1013.04094977850 -0.000000014357 -1013.04094977871 -0.000000000202 -1013.04094977882 -0.000000000111 -1013.04094978 10 1.009733529209e+03 -4.562957937081e+03 1.459896249891e+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. PT3056.200S Fri Sep 30 00:47:31 2022 -24.65732 -24.63830 -24.63650 -19.16377 -19.16081 -19.15609 -19.15386 -19.14407 -19.14129 -19.13712 -19.13036 -19.12300 -6.85648 -1.20113 -1.15929 -1.15457 -1.06554 -1.05431 -1.04545 -1.04087 -1.03259 -1.02883 -1.02003 -1.01772 -1.00534 -0.59509 -0.59128 -0.57583 -0.56894 -0.56429 -0.55763 -0.55077 -0.54820 -0.54584 -0.54144 -0.52304 -0.50429 -0.49292 -0.46073 -0.45119 -0.43883 -0.43742 -0.42898 -0.42271 -0.41702 -0.40516 -0.39602 -0.39429 -0.39248 -0.38168 -0.37605 -0.37180 -0.36740 -0.35744 -0.35147 -0.35101 -0.34090 -0.33935 -0.33580 -0.33220 -0.31902 -0.02167 0.00227 0.01370 0.01900 0.03795 0.05193 0.06036 0.06548 0.07197 0.08131 0.09433 0.10234 0.10940 0.11683 0.11878 0.12784 0.13246 0.13739 0.14049 0.14235 0.15349 0.15662 0.16287 0.16442 0.17641 0.17890 0.18673 0.19036 0.19983 0.20216 0.20584 0.20782 0.20936 0.21546 0.22077 0.22577 0.23144 0.23338 0.24118 0.24405 0.24744 0.24926 0.25565 0.25970 0.26582 0.26945 0.27492 0.28200 0.28477 0.28869 0.29600 0.30196 0.30350 0.30711 0.31473 0.31901 0.32399 0.33327 0.34170 0.35487 0.36445 0.36906 0.37641 0.38340 0.39010 0.40814 0.41624 0.42035 0.43287 0.44080 0.44799 0.44878 0.46527 0.46855 0.47869 0.48384 0.49067 0.49505 0.50092 0.50338 0.51297 0.52282 0.52396 0.53010 0.54310 0.54511 0.54915 0.56204 0.56791 0.58260 0.58372 0.59304 0.59339 0.59977 0.60797 0.61627 0.62063 0.63633 0.64456 0.65883 0.66258 0.67112 0.68305 0.69017 0.69571 0.70734 0.71834 0.73152 0.74268 0.75505 0.76049 0.77201 0.77573 0.79051 0.79590 0.80440 0.82221 0.82513 0.82949 0.83824 0.84570 0.85280 0.85856 0.87131 0.87280 0.87691 0.88284 0.88441 0.89313 0.90247 0.90606 0.92654 0.93051 0.93369 0.93581 0.95134 0.95621 0.96136 0.96813 0.97269 0.98026 0.98214 1.00277 1.01152 1.01361 1.01986 1.02952 1.03441 1.03939 1.04852 1.05035 1.05564 1.05953 1.07114 1.07584 1.08200 1.08663 1.08976 1.10080 1.11223 1.11734 1.12838 1.13399 1.14075 1.14708 1.15502 1.16009 1.16884 1.17487 1.18191 1.20012 1.20201 1.21708 1.22355 1.22538 1.23740 1.24349 1.24618 1.25477 1.25737 1.26998 1.27652 1.29046 1.29367 1.30340 1.30985 1.31513 1.32150 1.32504 1.34392 1.34698 1.35626 1.36219 1.37381 1.39141 1.39462 1.40357 1.41053 1.41433 1.41946 1.42962 1.43776 1.44913 1.45533 1.45988 1.46829 1.47727 1.48719 1.49924 1.50453 1.51050 1.51961 1.52289 1.53419 1.54399 1.54641 1.55991 1.56486 1.57741 1.58682 1.59381 1.60093 1.61849 1.62346 1.63640 1.64780 1.66853 1.67544 1.68764 1.70307 1.70666 1.72287 1.74684 1.75911 1.76866 1.78093 1.79538 1.80508 1.82438 1.84272 1.84813 1.87671 1.88559 1.91294 1.94623 1.94937 1.96645 1.98281 2.00429 2.02106 2.03620 2.08269 2.09627 2.11852 2.14655 2.15107 2.16970 2.20540 2.21645 2.22920 2.23612 2.24373 2.26436 2.28194 2.29747 2.34077 2.39745 2.45282 2.53126 2.57789 2.60962 2.65467 2.66959 2.67551 2.69799 2.70693 2.72032 2.74247 2.76745 2.77564 2.80001 2.80341 2.81635 2.83498 2.85291 2.86801 2.87825 2.90762 2.91726 2.92631 2.98413 3.00124 3.05717 3.09800 3.11047 3.14462 3.16034 3.17127 3.19882 3.20668 3.21297 3.21997 3.23007 3.23310 3.26744 3.28593 3.29654 3.31165 3.31965 3.34029 3.34453 3.35407 3.36023 3.37764 3.38750 3.39369 3.39650 3.40085 3.41973 3.42751 3.43679 3.44216 3.44807 3.45336 3.45928 3.47177 3.48568 3.49161 3.49873 3.50634 3.52405 3.53458 3.54562 3.55319 3.57052 3.58508 3.59854 3.61591 3.66834 3.70938 3.75095 3.77203 3.79006 3.81041 3.83112 3.84399 3.88268 3.95774 3.96162 3.99311 4.00713 4.01461 4.02949 4.04970 4.06569 4.07284 4.08667 4.11991 4.12697 4.14346 4.14754 4.16442 4.19579 4.20486 4.20799 4.21484 4.25027 4.26749 4.30298 4.31063 4.34230 4.35027 4.35495 4.36520 4.38738 4.39652 4.47438 4.60764 4.61821 4.62676 4.63308 4.64484 4.65599 4.66243 4.67111 4.68418 4.69449 4.70627 4.71045 4.72473 4.73905 4.75925 4.78174 4.78988 4.79681 4.81945 4.82897 4.83048 4.84057 4.84857 4.85235 4.86042 4.86675 4.90576 4.90944 4.95580 4.97004 4.98568 5.00016 5.01068 5.04796 5.06841 5.07409 5.08044 5.08760 5.09564 5.12514 5.14087 5.14371 5.14951 5.15809 5.17702 5.18014 5.18716 5.19697 5.20718 5.21814 5.22100 5.22623 5.24707 5.25312 5.25522 5.25911 5.26918 5.27259 5.30266 5.31221 5.31668 5.32818 5.33637 5.35566 5.36859 5.37844 5.38548 5.39396 5.41352 5.42029 5.42834 5.44114 5.44871 5.46872 5.48175 5.48495 5.49482 5.50907 5.51845 5.52817 5.53491 5.56193 5.56894 5.57033 5.57585 5.58238 5.59053 5.59462 5.60766 5.61832 5.61994 5.63539 5.65549 5.67609 5.69905 5.71730 5.72452 5.72981 5.74681 5.75135 5.75592 5.77883 5.80654 5.81725 5.82313 5.84955 5.86600 5.90486 5.95112 6.09389 6.40200 6.48384 6.50555 6.51169 6.55018 6.63029 6.65207 6.65764 6.66042 6.68726 6.70177 6.73202 6.74094 6.74997 6.75944 6.87199 6.88756 6.89031 6.92336 6.94655 6.94703 6.95786 6.96750 6.98174 6.99355 6.99892 7.01075 7.01795 7.02418 7.03143 7.04034 7.04735 7.06663 7.07471 7.09054 7.10305 7.14325 7.16479 7.19553 7.25995 7.33142 7.38695 7.43839 7.47749 7.49472 7.66488 8.00129 8.05653 14.33713 14.35773 14.36079 14.36285 14.37413 14.37897 14.38524 14.39005 14.40113 14.40856 14.41587 14.42096 14.42302 14.42921 14.42996 14.43715 14.44016 14.44365 14.44568 14.45456 14.46355 14.47140 14.47824 14.47891 14.49527 14.50204 14.61863 14.64675 14.65192 14.66287 14.66729 14.67072 14.67379 14.68250 14.69389 14.81151 14.91553 15.02730 15.03360 15.05177 15.05462 15.05580 15.06141 15.08354 15.09312 16.02525 19.34030 19.36064 19.37142 19.37447 19.38217 19.39884 19.42201 19.44982 19.46549 19.48146 19.50727 19.56606 19.59034 19.61355 19.65211 49.99015 49.99772 50.00964 50.01904 50.02872 50.03231 50.06287 50.07156 50.11751 66.99659 67.06458 67.10126 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.135320 -0.364042 -0.348257 -0.465530 -1.199221 0.650977 0.660444 0.327601 0.463883 0.473731 -0.714366 0.477734 -0.758416 0.390621 0.238296 0.368258 -0.709661 0.233021 -0.628914 0.260097 -0.749875 0.258980 -0.574786 0.313152 0.253247 -0.605961 0.371327 0.247230 -0.701005 0.388675 0.307441 -0.00000 2.7047 2.4520 0.5791 3.6963 -70.4579 -74.2486 -83.1582 -10.9170 -1.5724 5.6401 5.4970 1.7063 -7.2033 -10.9170 -1.5724 5.6401 -23.5097 74.6154 -22.2079 5.9853 -23.4030 5.9650 34.3375 -23.1040 23.4630 5.7883 -2302.8268 -1232.0837 -619.0406 -149.4448 33.5495 -93.9698 63.3401 -22.1632 29.1191 -516.2306 -493.5590 -330.7456 34.6766 3.4092 -36.3128 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-132 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF134 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0409498 RMSD=2.514e-09 Dipole=-0.5524986,1.3415816,0.0987775 Quadrupole=6.9855318,-3.7023452,-3.2831866,3.2789659,-6.5062367,-4.3127554 PG=C01 [X(B1F3H18O9)] 0 -0.0936916155 -1.8289636821 0.0151602955 0 0.6774186827 -2.9545244092 0.1584478976 0 -1.4596158991 -2.0363416993 0.1077262443 0 0.2638520285 -0.8556887195 1.0412698165 0 0.2095105567 -1.2193887224 -1.3219124598 0 -0.2204514392 -0.3076026968 -1.5037225473 0 1.1822016988 -1.2961523629 -1.6322136782 0 -1.1093310084 -0.2944727475 1.9608074131 0 3.3774836153 0.847595552 -0.194010136 0 -0.706366178 3.1210080462 0.4961370824 0 2.632150344 -1.4811457504 -2.0400145434 0 3.2277466945 -0.7907020239 -1.651051076 0 -0.9739535896 0.9979534076 -1.6716578493 0 -1.8353979547 0.9138382343 -1.2144476737 0 2.9560526562 -2.3329497328 -1.7282298798 0 -0.5443385837 1.7843463943 -1.2832787241 0 4.0231345554 0.4107307673 -0.8019044843 0 4.5987943997 1.0929644426 -1.1561741071 0 -1.9139775727 0.156109454 2.2851055188 0 -2.202340104 -0.3299163348 3.0638528625 0 0.0646123032 3.0925063432 -0.1286488854 0 0.2601272837 4.0007491199 -0.3788073471 0 -2.1003915075 2.837647513 1.418191338 0 -1.955447798 2.0571052193 1.982019574 0 -2.8166869469 2.550406814 0.8334479125 0 -3.2739976663 0.661985247 -0.1050961322 0 -2.9284310243 0.2079052554 0.6884722747 0 -3.9286493139 0.0709389747 -0.4906815926 0 2.0736435444 1.3175643546 0.8068874735 0 1.4391474435 1.9940384945 0.5091751852 0 1.5377408226 0.5359536332 1.0088670071