Gaussian 16 GINC-CIBELES2-245 LAMSABHI Optimization 9Agua-BF3 CONF180 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:.9391,-1.4872,-.6265;.657,-1.2013,.7311;2.0086,-.6689,-1.033;1.2206,-2.8147,-.7809;-.2305,-1.1353,-1.4832;-.6073,-.139,-1.4232;-1.0065,-1.7931,-1.3991;.9393,3.1701,-2.408;3.6874,1.8961,-.2256;1.3085,.2572,2.0363;-2.1734,-2.7101,-1.0263;-2.3574,-2.4248,-.0965;-1.1701,1.1178,-1.3048;-.5301,1.8651,-1.3655;-1.8648,-3.6182,-.9759;-1.6557,1.1944,-.4574;2.7394,1.7659,-.1573;2.557,.8649,-.4828;.6743,3.0643,-1.4931;1.4658,2.7523,-1.02;1.4865,1.1472,2.3599;1.9792,1.5601,1.6353;-.9098,2.1929,2.8439;-1.0708,2.0262,3.7741;.0108,1.8754,2.6687;-2.2981,-1.7045,1.4454;-1.3547,-1.7336,1.631;-2.4935,-.7548,1.3518;-2.4908,1.0881,1.0975;-3.3302,1.5528,1.089;-1.9247,1.5256,1.7948; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212091/Gau-15729.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212091/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF180 #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 CONF180 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 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 19 21 21 23 23 23 26 26 28 29 29 2 3 4 5 18 6 7 13 11 19 17 21 12 15 26 14 16 19 29 18 20 20 22 25 24 25 31 27 28 29 30 31 1.4158 1.4067 1.3659 1.4919 1.7193 1.0669 1.0207 1.3821 1.5302 0.9584 0.9593 0.9637 0.9899 0.9604 1.7029 0.9858 0.9797 1.7043 1.7682 0.9752 1.8274 0.9735 0.9687 1.6744 0.9586 0.9894 1.605 0.9619 0.9742 1.8603 0.9595 0.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 18 8 8 14 10 10 22 24 24 25 12 12 27 16 16 16 28 28 30 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 18 6 7 7 12 15 15 14 16 16 18 20 20 14 20 20 22 25 25 25 31 31 27 28 28 28 30 31 30 31 31 108.1307 110.2257 110.2967 112.0845 107.0328 109.0204 131.9872 117.6949 113.3684 109.1927 101.4137 109.5382 106.4391 114.8122 110.3011 108.4063 106.6482 125.5806 102.1666 110.1538 105.9268 108.2243 103.6785 107.5015 113.6314 105.8015 117.1156 109.822 101.3066 108.5627 104.1719 100.3957 112.1012 108.6524 118.6635 109.8321 106.8498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 11 13 13 3 17 21 26 23 5 5 11 13 13 3 17 21 26 23 6 7 12 14 16 18 20 25 28 31 6 7 12 14 16 18 20 25 28 31 13 11 26 19 29 17 19 23 29 29 13 11 26 19 29 17 19 23 29 29 9 24 1 3 2 8 5 5 1 1 9 24 1 3 2 8 5 5 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 182.897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.7737 165.4546 175.5527 173.4779 175.4048 165.7689 175.4533 168.8952 175.5441 182.4653 182.7356 176.356 178.8271 184.7742 173.3442 178.8064 174.1941 184.2904 181.5906 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 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 6 6 6 14 14 14 9 9 18 18 10 10 22 22 24 24 24 25 25 25 12 12 12 27 27 27 1 1 1 1 1 1 1 1 1 3 3 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 21 21 21 21 23 23 23 23 23 23 26 26 26 26 26 26 3 3 3 5 5 5 5 5 5 17 17 11 11 11 11 13 13 13 13 26 26 26 26 19 19 19 19 29 29 29 29 29 29 19 19 19 19 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 18 18 18 6 7 6 7 6 7 9 20 12 15 12 15 14 16 14 16 27 28 27 28 8 20 8 20 28 30 31 28 30 31 8 14 8 14 24 31 24 31 16 28 30 16 28 30 16 30 31 16 30 31 -26.6031 -148.3011 92.2172 55.1909 -73.9522 -62.2163 168.6406 176.3482 47.2051 149.4081 -76.8904 66.3818 -44.3859 -63.1567 -173.9244 50.008 -72.8885 179.7654 56.8688 -46.1626 60.9473 65.2819 172.3918 75.4472 -38.9902 -161.4896 84.073 -15.3525 -141.4584 98.8494 -140.6936 93.2005 -26.4916 41.5354 156.2709 -77.4462 37.2893 94.1355 -30.8511 -152.4971 82.5163 -163.6607 -56.205 75.213 -43.5364 63.9193 -164.6627 -32.5132 90.1198 -145.0861 71.7437 -165.6232 -40.8292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1081.5206426362 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= 1.49D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 30 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00198 0.00257 0.00295 0.00389 0.00426 0.00510 0.00562 0.00694 0.00822 0.00957 0.01320 0.01375 0.01533 0.01857 0.01978 0.02052 0.02142 0.02308 0.02440 0.02697 0.02876 0.03171 0.03377 0.03785 0.04117 0.04310 0.04383 0.04451 0.04710 0.05107 0.05373 0.05597 0.05663 0.05972 0.06517 0.06807 0.06944 0.07402 0.07745 0.07855 0.07977 0.08485 0.08672 0.08760 0.09038 0.09419 0.09811 0.09980 0.10451 0.11284 0.11857 0.11906 0.12719 0.13157 0.13315 0.15264 0.15871 0.17190 0.18618 0.19598 0.23679 0.26580 0.32326 0.35594 0.38798 0.41631 0.44760 0.47288 0.48936 0.49445 0.50136 0.50946 0.51195 0.51705 0.52427 0.52826 0.54137 0.54854 0.55459 0.55539 0.55698 0.55821 0.56272 0.57542 2.92064 8.14131 -8.84245050e-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 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 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 2.71300 2.66599 2.58580 2.83422 3.28177 1.97397 1.91668 2.74693 2.96886 1.81671 1.81837 1.83302 1.87189 1.81841 3.25243 1.85691 1.84985 3.29687 3.41434 1.84683 3.45002 1.84492 1.83441 3.20963 1.81666 1.87003 3.13759 1.82972 1.84386 3.53707 1.81843 1.88072 1.88435 1.93047 1.89767 1.97612 1.87338 1.89970 2.39620 2.01703 1.97032 1.90319 1.74897 2.03684 1.87167 2.03495 1.99219 1.88771 1.86417 2.23073 1.85948 2.09712 1.86445 1.93603 1.81840 1.93777 2.10734 1.85563 2.14323 1.89482 1.78199 1.97744 1.82232 1.65621 2.01630 1.88190 2.12435 1.90091 1.86762 3.18046 2.94593 2.83423 3.04486 3.02747 3.03619 2.88619 3.02431 2.89927 2.98001 3.17033 3.14236 3.02516 3.15401 3.21486 2.90956 3.00912 3.04615 3.18615 3.18904 -0.48141 -2.62474 1.56156 0.87499 -1.33265 -1.15924 2.91630 2.97912 0.77148 2.60774 -1.20012 1.09417 -0.88766 -1.09749 -3.07932 0.93507 -1.28924 -3.12264 0.93624 -0.62583 1.26453 1.44166 -2.95116 1.66203 -0.50750 -2.37872 1.73494 -0.16052 -2.39082 1.77304 -2.43485 1.61803 -0.50130 0.52626 2.80938 -1.71130 0.57182 1.76843 -0.52689 -2.40673 1.58113 -2.81422 -1.08344 1.29120 -0.66661 1.06417 -2.84438 -0.74770 1.40190 -2.65125 1.09679 -3.03680 -0.80676 0.00003 0.00003 0.00000 -0.00005 0.00002 0.00001 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 0.00004 -0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00003 -0.00002 0.00006 -0.00000 0.00001 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00005 -0.00005 0.00002 -0.00004 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00005 0.00003 0.00016 -0.00003 0.00002 -0.00002 0.00002 -0.00003 0.00000 0.00001 0.00006 -0.00002 0.00005 0.00000 -0.00001 -0.00002 0.00003 0.00004 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00005 0.00001 0.00002 0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00004 0.00005 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00016 0.00003 0.00005 0.00002 0.00021 0.00002 -0.00001 0.00006 0.00017 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00028 0.00000 -0.00002 -0.00019 0.00005 -0.00002 -0.00000 -0.00001 -0.00000 0.00026 0.00000 -0.00004 -0.00012 -0.00001 -0.00002 0.00042 0.00000 0.00002 0.00001 0.00002 0.00006 0.00000 -0.00000 -0.00008 0.00038 0.00005 -0.00014 -0.00002 -0.00005 -0.00017 -0.00003 -0.00012 -0.00002 0.00014 0.00008 0.00002 0.00024 0.00046 0.00003 -0.00000 -0.00002 -0.00008 -0.00008 0.00004 -0.00005 0.00014 -0.00009 0.00015 -0.00003 0.00002 -0.00011 -0.00003 0.00011 0.00006 -0.00005 0.00001 0.00000 0.00024 0.00004 0.00016 -0.00011 0.00004 -0.00011 -0.00018 0.00008 0.00002 0.00006 0.00021 -0.00008 -0.00010 -0.00060 0.00003 -0.00008 -0.00006 0.00031 -0.00067 -0.00071 -0.00060 -0.00018 -0.00008 -0.00022 -0.00012 -0.00018 -0.00007 0.00024 0.00074 0.00016 0.00030 0.00020 0.00035 0.00041 0.00035 0.00024 0.00017 -0.00029 -0.00027 -0.00046 -0.00045 0.00035 -0.00007 0.00037 -0.00005 -0.00031 -0.00044 -0.00022 -0.00027 -0.00040 -0.00019 0.00001 0.00066 -0.00051 0.00015 -0.00019 -0.00021 -0.00040 -0.00042 -0.00011 -0.00007 0.00019 0.00013 0.00017 0.00044 0.00051 0.00042 0.00055 0.00038 0.00028 0.00041 0.00008 0.00003 -0.00002 -0.00006 0.00007 -0.00000 -0.00004 0.00001 0.00010 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00007 0.00001 -0.00000 -0.00005 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00003 0.00000 -0.00000 0.00008 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 0.00002 0.00005 0.00001 0.00004 0.00007 -0.00004 0.00010 -0.00006 -0.00000 -0.00003 -0.00003 -0.00004 -0.00000 -0.00013 0.00012 -0.00016 0.00000 -0.00004 0.00003 0.00003 0.00009 0.00003 0.00007 -0.00011 0.00000 -0.00004 0.00001 -0.00004 0.00009 -0.00004 0.00002 -0.00004 0.00000 0.00011 -0.00008 -0.00012 -0.00005 0.00017 -0.00022 0.00011 -0.00009 -0.00001 0.00014 0.00003 0.00004 0.00000 0.00007 0.00007 0.00018 -0.00010 -0.00003 -0.00005 -0.00010 -0.00008 -0.00003 -0.00009 0.00010 0.00005 0.00011 0.00007 0.00010 0.00006 0.00029 0.00011 -0.00004 -0.00006 -0.00008 -0.00011 0.00011 0.00022 0.00018 0.00029 0.00009 0.00007 0.00004 0.00002 -0.00010 0.00007 -0.00025 -0.00008 -0.00010 -0.00013 -0.00015 -0.00008 -0.00011 -0.00013 0.00009 -0.00010 0.00002 -0.00016 -0.00002 -0.00004 0.00009 0.00008 0.00019 0.00015 0.00008 0.00019 0.00015 0.00009 -0.00010 -0.00003 -0.00004 -0.00010 -0.00003 -0.00004 -0.00008 0.00006 0.00004 -0.00004 0.00027 0.00002 -0.00005 0.00007 0.00027 -0.00000 -0.00001 -0.00000 -0.00005 0.00000 0.00035 0.00001 -0.00002 -0.00024 0.00005 -0.00002 -0.00000 -0.00001 -0.00001 0.00027 0.00000 -0.00004 -0.00009 -0.00001 -0.00003 0.00050 0.00001 0.00000 -0.00000 0.00000 0.00005 -0.00002 0.00001 -0.00003 0.00039 0.00009 -0.00007 -0.00006 0.00005 -0.00023 -0.00003 -0.00016 -0.00006 0.00010 0.00008 -0.00011 0.00036 0.00030 0.00003 -0.00004 0.00001 -0.00005 0.00000 0.00007 0.00002 0.00003 -0.00008 0.00011 -0.00002 -0.00003 -0.00002 -0.00007 0.00014 0.00002 -0.00005 0.00011 -0.00008 0.00011 -0.00001 0.00033 -0.00033 0.00016 -0.00020 -0.00019 0.00022 0.00005 0.00010 0.00022 -0.00001 -0.00004 -0.00042 -0.00008 -0.00011 -0.00011 0.00022 -0.00075 -0.00074 -0.00069 -0.00009 -0.00002 -0.00011 -0.00005 -0.00007 -0.00001 0.00053 0.00085 0.00012 0.00024 0.00012 0.00024 0.00052 0.00056 0.00042 0.00046 -0.00020 -0.00020 -0.00042 -0.00042 0.00026 0.00000 0.00013 -0.00013 -0.00041 -0.00057 -0.00037 -0.00035 -0.00051 -0.00031 0.00010 0.00056 -0.00048 -0.00002 -0.00021 -0.00025 -0.00030 -0.00034 0.00007 0.00008 0.00027 0.00032 0.00033 0.00052 0.00041 0.00039 0.00051 0.00027 0.00025 0.00038 2.71292 2.66605 2.58584 2.83417 3.28205 1.97399 1.91663 2.74701 2.96914 1.81670 1.81837 1.83302 1.87184 1.81841 3.25278 1.85692 1.84984 3.29663 3.41439 1.84681 3.45002 1.84491 1.83440 3.20990 1.81667 1.87000 3.13750 1.82971 1.84383 3.53756 1.81843 1.88073 1.88435 1.93047 1.89771 1.97609 1.87339 1.89967 2.39659 2.01712 1.97026 1.90314 1.74902 2.03662 1.87164 2.03480 1.99213 1.88781 1.86425 2.23062 1.85984 2.09742 1.86447 1.93599 1.81841 1.93772 2.10734 1.85570 2.14325 1.89485 1.78191 1.97754 1.82230 1.65619 2.01628 1.88182 2.12448 1.90092 1.86757 3.18057 2.94586 2.83435 3.04484 3.02781 3.03586 2.88635 3.02411 2.89907 2.98023 3.17038 3.14246 3.02538 3.15399 3.21483 2.90914 3.00905 3.04604 3.18604 3.18926 -0.48216 -2.62548 1.56087 0.87490 -1.33267 -1.15936 2.91625 2.97904 0.77147 2.60827 -1.19926 1.09429 -0.88742 -1.09737 -3.07908 0.93559 -1.28867 -3.12223 0.93670 -0.62603 1.26433 1.44124 -2.95159 1.66228 -0.50750 -2.37859 1.73481 -0.16092 -2.39139 1.77267 -2.43520 1.61751 -0.50161 0.52636 2.80994 -1.71178 0.57180 1.76822 -0.52715 -2.40704 1.58078 -2.81414 -1.08336 1.29147 -0.66629 1.06449 -2.84386 -0.74729 1.40229 -2.65074 1.09706 -3.03654 -0.80639 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000025 0.001372 0.000373 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.420938e-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 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 19 21 21 23 23 23 26 26 28 29 29 2 3 4 5 18 6 7 13 11 19 17 21 12 15 26 14 16 19 29 18 20 20 22 25 24 25 31 27 28 29 30 31 1.4357 1.4108 1.3683 1.4998 1.7366 1.0446 1.0143 1.4536 1.5711 0.9614 0.9622 0.97 0.9906 0.9623 1.7211 0.9826 0.9789 1.7446 1.8068 0.9773 1.8257 0.9763 0.9707 1.6985 0.9613 0.9896 1.6603 0.9682 0.9757 1.8717 0.9623 0.9952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 18 8 8 14 10 10 22 24 24 25 12 12 27 16 16 16 28 28 30 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 18 6 7 7 12 15 15 14 16 16 18 20 20 14 20 20 22 25 25 25 31 31 27 28 28 28 30 31 30 31 31 107.9655 110.6077 108.7282 113.2231 107.3368 108.8448 137.2923 115.5671 112.8912 109.045 100.2085 116.7026 107.2389 116.5942 114.1439 108.1577 106.8089 127.8112 106.5406 120.1561 106.8249 110.9264 104.1867 111.0262 120.7419 106.3198 122.7979 108.5649 102.1008 113.2987 104.4114 94.8941 115.5254 107.8247 121.716 108.9139 107.0065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 11 13 13 3 17 21 26 23 5 5 11 13 13 3 17 21 26 6 7 12 14 16 18 20 25 28 31 6 7 12 14 16 18 20 25 28 13 11 26 19 29 17 19 23 29 29 13 11 26 19 29 17 19 23 29 9 24 1 3 2 8 5 5 1 1 9 24 1 3 2 8 5 5 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 182.2268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 168.7894 162.3897 174.4574 173.4614 173.9611 165.3666 173.2801 166.1156 170.7421 181.6466 180.0437 173.329 180.7112 184.1981 166.7054 172.41 174.5317 182.5527 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 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 6 6 6 14 14 14 9 9 18 18 10 10 22 22 24 24 24 25 25 25 12 12 12 27 27 1 1 1 1 1 1 1 1 1 3 3 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 21 21 21 21 23 23 23 23 23 23 26 26 26 26 26 3 3 3 5 5 5 5 5 5 17 17 11 11 11 11 13 13 13 13 26 26 26 26 19 19 19 19 29 29 29 29 29 29 19 19 19 19 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 18 18 18 6 7 6 7 6 7 9 20 12 15 12 15 14 16 14 16 27 28 27 28 8 20 8 20 28 30 31 28 30 31 8 14 8 14 24 31 24 31 16 28 30 16 28 30 16 30 31 16 30 -27.5827 -150.3863 89.4709 50.1331 -76.3551 -66.4198 167.092 170.6908 44.2026 149.4124 -68.7617 62.6911 -50.8593 -62.8816 -176.432 53.5753 -73.8678 -178.9142 53.6427 -35.8575 72.4521 82.6012 -169.0892 95.227 -29.0778 -136.2905 99.4047 -9.1969 -136.9842 101.5874 -139.5066 92.7061 -28.7223 30.1527 160.9655 -98.0502 32.7626 101.3234 -30.1888 -137.8957 90.592 -161.2428 -62.0764 73.9803 -38.1942 60.9722 -162.9711 -42.8401 80.3228 -151.9056 62.8414 -173.9957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0320557530 0 0 0 0 0 0 0 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:.939,-1.4872,-.6265;.657,-1.2013,.7311;2.0086,-.6689,-1.033;1.2206,-2.8147,-.7809;-.2305,-1.1353,-1.4832;-.6073,-.139,-1.4232;-1.0065,-1.7931,-1.3991;.9393,3.1701,-2.408;3.6874,1.8961,-.2256;1.3085,.2572,2.0363;-2.1733,-2.7101,-1.0263;-2.3574,-2.4248,-.0965;-1.1701,1.1178,-1.3048;-.5301,1.8651,-1.3655;-1.8648,-3.6182,-.9759;-1.6556,1.1944,-.4574;2.7394,1.7659,-.1573;2.557,.8649,-.4828;.6743,3.0643,-1.4931;1.4658,2.7523,-1.02;1.4865,1.1472,2.3599;1.9793,1.5601,1.6353;-.9098,2.1929,2.8439;-1.0708,2.0262,3.7741;.0108,1.8754,2.6687;-2.2981,-1.7045,1.4454;-1.3547,-1.7337,1.631;-2.4936,-.7548,1.3518;-2.4908,1.0881,1.0975;-3.3302,1.5528,1.089;-1.9247,1.5256,1.7948; 0.000000 1.415754 0.000000 1.406665 2.285282 0.000000 1.365852 2.281874 2.299776 0.000000 1.491897 2.386515 2.331073 2.327983 0.000000 2.200816 2.714444 2.697380 3.303563 1.066908 0.000000 2.115553 2.766774 3.238571 2.527014 1.020694 1.701796 0.000000 4.986353 5.389164 4.215666 6.208420 4.556333 3.783037 5.425584 0.000000 4.377287 4.437661 3.170126 5.346518 5.110933 4.901051 6.084395 3.733427 0.000000 3.204603 2.062789 3.281526 4.169024 4.085909 3.974321 4.622153 5.326649 3.668984 0.000000 3.367842 3.657272 4.653478 3.404431 2.542257 3.036557 1.530154 6.795113 7.497097 5.505188 0.000000 3.467911 3.356805 4.798092 3.663669 2.847652 3.169849 1.980060 6.892991 7.431427 5.017978 0.989851 0.000000 3.419767 3.586358 3.656583 4.631975 2.447733 1.382150 2.917045 3.142991 5.036511 4.248212 3.966960 3.926779 0.000000 3.733958 3.899757 3.602337 5.030696 3.017692 2.006425 3.689286 2.224588 4.368953 4.187817 4.873183 4.832460 0.985816 0.000000 3.539076 3.887774 4.868744 3.194294 3.015417 3.726446 2.060753 7.482919 7.861146 5.844805 0.960406 1.562130 4.797965 5.656861 0.000000 3.735182 3.535552 4.150866 4.944724 2.917316 1.951825 3.198920 3.800266 5.393940 3.985319 3.979478 3.704159 0.979651 1.594187 4.844911 0.000000 3.747496 3.732313 2.688723 4.865962 4.358411 4.053560 5.314132 3.205930 0.959349 3.022515 6.702573 6.598677 4.125699 3.486996 7.131428 4.442208 0.000000 2.858374 3.058234 1.719272 3.926071 3.573762 3.450287 4.538983 3.411347 1.551624 2.876452 5.954104 5.926359 3.825052 3.362966 6.316093 4.225558 0.975244 0.000000 4.640775 4.810701 3.991098 5.947142 4.295990 3.450798 5.140804 0.958416 3.471381 4.553957 6.455220 6.424249 2.688110 1.704306 7.167261 3.161914 2.781191 3.066381 0.000000 4.290176 4.399109 3.464047 5.577576 4.266854 3.580480 5.188137 1.542165 2.509952 3.948626 6.563634 6.501699 3.114640 2.211347 7.188769 3.533748 1.827406 2.245376 0.973481 0.000000 4.019742 2.976044 3.883675 5.062851 4.788356 4.511168 5.384307 5.208153 3.476989 0.963658 6.303980 5.793876 4.526516 4.296609 6.713333 4.220541 2.879032 3.050705 4.379572 3.741788 0.000000 3.934938 3.192443 3.476989 5.054999 4.676968 4.351054 5.419065 4.474573 2.548231 1.519377 6.524036 6.138825 4.331129 3.923569 6.957777 4.210188 1.957937 2.302957 3.708389 2.955615 0.968699 0.000000 5.385621 4.294130 5.633623 6.538687 5.501187 4.872150 5.822444 5.653061 5.535733 3.052872 6.372968 5.662580 4.293710 4.239195 7.019437 3.528780 4.744090 4.984928 4.698750 4.570208 2.658976 3.194962 0.000000 5.978955 4.760408 6.313015 7.030834 6.191986 5.649318 6.430613 6.600562 6.217272 3.436574 6.833139 6.037220 5.160479 5.170438 7.419728 4.351968 5.480959 5.712305 5.644988 5.472224 3.051592 3.754227 0.958592 0.000000 4.798601 3.692959 4.916029 5.946474 5.134309 4.602529 5.571293 5.320826 4.679196 2.168552 6.280915 5.634351 4.213932 4.070251 6.854242 3.607366 3.929832 4.175682 4.378794 4.061128 1.674370 2.245489 0.989414 1.553825 0.000000 3.849552 3.081526 5.075683 4.309317 3.629853 3.679542 3.125272 7.006533 7.182132 4.147847 2.671365 1.702890 4.099022 4.875414 3.116542 3.526632 6.323677 5.821642 6.341243 6.333179 4.826206 5.384226 4.367305 4.565888 4.432058 0.000000 3.227766 2.267190 4.420706 3.690318 3.364577 3.525635 3.050621 6.754469 6.484232 3.349670 2.947021 2.113596 4.096853 4.755031 3.256984 3.609054 5.675106 5.149955 6.074288 5.925167 4.111402 4.686648 4.133650 4.337024 3.995827 0.961864 0.000000 4.028986 3.241982 5.095486 4.752555 3.647404 3.411464 3.294981 6.428473 6.907945 3.993483 3.095347 2.214732 3.509400 4.254750 3.743369 2.788284 6.001254 5.612211 5.719594 5.796736 4.524943 5.044334 3.663836 3.952925 3.863113 0.974169 1.527420 0.000000 4.622523 3.909467 5.279241 5.703925 4.088102 3.377476 4.091139 5.328111 6.369729 4.000730 4.363199 3.712647 2.741583 3.242597 5.180744 1.768197 5.421132 5.294049 4.542460 4.786264 4.173267 4.526931 2.601938 3.171826 3.057123 2.820811 3.088266 1.860344 0.000000 5.514549 4.859063 6.159633 6.578840 4.842513 4.072744 4.773349 5.750908 7.147910 4.908462 4.897402 4.262933 3.253498 3.736626 5.757598 2.307333 6.199876 6.132069 4.998714 5.374798 4.998065 5.337472 3.057450 3.541050 3.709642 3.435463 3.872564 2.468579 0.959489 0.000000 4.810408 3.902863 5.318160 5.946863 4.549273 3.855088 4.696525 5.345115 5.976203 3.481458 5.095192 4.401063 3.216074 3.470930 5.842827 2.292235 5.061839 5.070438 4.464544 4.574243 3.478389 3.907368 1.605048 2.213055 2.152240 3.270334 3.312732 2.391617 0.998975 1.572972 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:1.1031,-1.4814,-.4511;.6583,-.4303,-1.2887;.0415,-2.3896,-.2871;2.2097,-2.0763,-.987;1.4417,-.9557,.9035;.6889,-.4087,1.4255;2.3158,-.4293,.9266;-2.6532,-1.4922,2.8282;-3.0875,-2.7273,-.6681;-1.1889,.0963,-2.0406;3.5114,.5164,.7944;3.1234,1.2481,.2523;-.2354,.3753,2.0898;-1.141,-.0103,2.1456;4.1879,.1049,.2509;-.3,1.2566,1.667;-2.6121,-1.96,-.3431;-1.6646,-2.19,-.3613;-2.6573,-.7877,2.1785;-2.7969,-1.2194,1.3172;-2.1246,.3264,-2.0234;-2.5264,-.3871,-1.5059;-2.2177,2.7347,-.9001;-2.212,3.3518,-1.6337;-2.2593,1.8335,-1.3064;2.1156,2.2233,-.7137;1.7277,1.5688,-1.3022;1.3669,2.5291,-.1706;-.2206,2.7767,.7672;-.3014,3.5409,1.3417;-.989,2.8111,.1298; 0.4809425 0.4094703 0.3210567 -24.65440 -24.65109 -24.63385 -19.16867 -19.15384 -19.15297 -19.14873 -19.14310 -19.14239 -19.14033 -19.13670 -19.13560 -6.86244 -1.20831 -1.16605 -1.15737 -1.06285 -1.06123 -1.05016 -1.04318 -1.03793 -1.03566 -1.02464 -1.01969 -1.01676 -0.59955 -0.58390 -0.58086 -0.57125 -0.56275 -0.56066 -0.55761 -0.55651 -0.55085 -0.54728 -0.53171 -0.51310 -0.49780 -0.46079 -0.45505 -0.44292 -0.43713 -0.42932 -0.42321 -0.41489 -0.41249 -0.40380 -0.40163 -0.39397 -0.38873 -0.37761 -0.37272 -0.36613 -0.36100 -0.35192 -0.34448 -0.34283 -0.33999 -0.33624 -0.33440 -0.32909 -0.02247 -0.00269 0.01352 0.02082 0.03879 0.04821 0.05336 0.06733 0.07235 0.08970 0.09450 0.10005 0.10596 0.11592 0.11935 0.12581 0.12761 0.13543 0.14659 0.14991 0.15322 0.15733 0.16304 0.16801 0.17260 0.17732 0.18677 0.19089 0.19529 0.19869 0.20635 0.21019 0.21702 0.21929 0.22727 0.23234 0.23709 0.24172 0.24507 0.24945 0.25748 0.26548 0.26820 0.27310 0.27710 0.28296 0.28411 0.29531 0.29701 0.30064 0.30453 0.31063 0.31364 0.31853 0.32649 0.33083 0.33757 0.34762 0.35916 0.36190 0.37556 0.38474 0.38783 0.40386 0.41734 0.42913 0.43887 0.44014 0.45138 0.47678 0.48543 0.49179 0.49760 0.50655 0.51409 0.52880 0.53360 0.53765 0.54508 0.55369 0.55516 0.56432 0.57100 0.57979 0.59572 0.60388 0.60930 0.61275 0.62561 0.63076 0.63161 0.64472 0.66889 0.68127 0.69992 0.77847 0.91894 0.93822 0.94267 0.95856 0.96038 0.97129 0.97952 0.98577 0.99069 0.99877 1.00551 1.02133 1.02527 1.03034 1.03987 1.04989 1.05271 1.05842 1.06217 1.07480 1.08627 1.09329 1.09819 1.10631 1.11568 1.12520 1.13670 1.16212 1.19380 1.21317 1.24002 1.24798 1.25201 1.26848 1.27640 1.28158 1.28928 1.29703 1.30950 1.31122 1.32043 1.33153 1.34134 1.34986 1.35812 1.37285 1.37906 1.38345 1.39838 1.39993 1.40575 1.42027 1.43289 1.43533 1.45704 1.46006 1.46390 1.47184 1.49097 1.50495 1.50931 1.53042 1.54772 1.55882 1.56561 1.57291 1.58951 1.59735 1.60348 1.60775 1.62690 1.63082 1.66558 1.67002 1.68998 1.70142 1.71937 1.73759 1.74727 1.75942 1.77764 1.79939 1.83069 1.86769 1.90268 1.98197 1.99626 2.00350 2.00585 2.01417 2.02215 2.03044 2.03873 2.09725 2.12409 2.14827 2.21500 2.22406 2.25215 2.26040 2.27795 2.30682 2.31511 2.32074 2.34825 2.35472 2.37644 2.39300 2.42222 2.45110 2.50347 2.50839 2.55486 2.58693 2.61509 2.62803 2.64470 2.65815 2.68212 2.69803 2.70984 2.73767 2.75301 2.77540 2.80119 2.83022 2.85537 2.90742 3.05809 3.06770 3.09111 3.09336 3.09560 3.10631 3.10971 3.11888 3.12112 3.12907 3.13452 3.16445 3.17053 3.17318 3.18390 3.23528 3.26113 3.27715 3.28741 3.29993 3.30100 3.31047 3.31897 3.34054 3.34997 3.35454 3.46783 3.62600 3.65494 3.67587 3.69000 3.70007 3.71084 3.73442 3.74590 3.78496 3.80375 3.81019 3.81980 3.82281 3.83692 3.84940 3.87315 3.87921 3.88957 3.90114 3.90449 3.90876 3.91787 3.92242 3.93325 3.95043 3.96422 3.99395 4.09907 4.25886 4.27876 4.40756 4.66498 4.67409 4.96128 4.97755 4.98812 4.99453 5.00048 5.01658 5.02878 5.04310 5.09254 5.32835 5.35402 5.36422 5.37647 5.39315 5.41764 5.44743 5.48470 5.59415 5.63388 5.64328 5.65806 5.66426 5.66889 5.67929 5.68866 5.74962 5.88633 6.32004 6.34376 6.38263 6.41039 6.43051 6.48454 6.50735 6.62603 6.68370 14.58590 49.86094 49.86663 49.87745 49.89058 49.89722 49.91981 49.92378 49.93938 49.96724 66.83693 66.84124 66.85613 1-A. -3.3605 1.0725 0.5001 3.5627 -79.7046 -69.6359 -82.8025 10.2204 -0.7629 -3.9339 -2.3236 7.7451 -5.4215 10.2204 -0.7629 -3.9339 21.0476 34.3703 4.6871 -69.0192 -49.3258 -12.3566 -17.4164 -0.8917 10.6977 7.2474 -1840.1867 -1294.6099 -845.9888 90.6531 -19.5067 26.4178 28.5327 -74.0297 -54.1137 -555.3762 -506.0810 -307.2083 -33.9724 56.8698 18.1849 0 0 0 0 0 0 0 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:.9694,-1.5646,-.5627;.6211,-1.2001,.7815;2.0657,-.7699,-.9588;1.2175,-2.9075,-.6486;-.1783,-1.2252,-1.4665;-.5561,-.256,-1.3708;-.9438,-1.8871,-1.3977;.8629,3.5405,-2.1627;3.8177,1.8567,-.3015;1.1785,.2814,1.774;-2.1931,-2.7655,-1.0292;-2.3415,-2.476,-.0936;-1.1398,1.0654,-1.2089;-.5237,1.8287,-1.2683;-2.0625,-3.7188,-1.0155;-1.6767,1.1692,-.3971;2.8668,1.7124,-.2733;2.7109,.7963,-.5761;.6955,3.0746,-1.3386;1.5564,2.7381,-1.0242;1.3629,1.169,2.119;1.9365,1.571,1.4469;-.9667,2.2664,2.8665;-1.0227,2.1894,3.8231;-.0674,1.9399,2.6134;-2.1543,-1.6523,1.406;-1.1913,-1.5894,1.4842;-2.4567,-.7251,1.3773;-2.6199,1.1248,1.1434;-3.479,1.5574,1.1162;-2.0832,1.587,1.8426; 0.000000 1.435659 0.000000 1.410780 2.302360 0.000000 1.368348 2.305723 2.320575 0.000000 1.499803 2.386049 2.345364 2.334001 0.000000 2.166288 2.628637 2.703312 3.270758 1.044581 0.000000 2.112244 2.769426 3.240011 2.504713 1.014263 1.676699 0.000000 5.351003 5.585688 4.634174 6.632871 4.927518 4.129664 5.771278 0.000000 4.459416 4.553615 3.225035 5.438718 5.179163 4.973694 6.155438 3.876853 0.000000 2.985185 1.868259 3.059525 4.004952 3.822450 3.631435 4.389249 5.120398 3.708745 0.000000 3.414864 3.694443 4.703691 3.434676 2.573532 3.015626 1.571056 7.098574 7.617376 5.339369 0.000000 3.465945 3.342247 4.804448 3.627739 2.851062 3.122052 2.000263 7.123737 7.533357 4.845731 0.990562 0.000000 3.432682 3.492146 3.702181 4.653482 2.497487 1.453615 2.964979 3.323614 5.101605 3.858324 3.977169 3.902539 0.000000 3.773829 3.832225 3.681550 5.084048 3.079695 2.087448 3.741629 2.377616 4.447918 3.814078 4.893925 4.818139 0.982634 0.000000 3.746724 4.095666 5.073556 3.398663 3.157770 3.792916 2.180094 7.910194 8.134658 5.855423 0.962260 1.572297 4.876206 5.762457 0.000000 3.808351 3.504696 4.252291 5.005989 3.020269 2.057983 3.298389 3.897454 5.538144 3.695134 4.018527 3.717773 0.978900 1.588502 4.942056 0.000000 3.797686 3.826033 2.696949 4.919830 4.396092 4.098214 5.361029 3.305578 0.962242 3.014919 6.798923 6.685888 4.164895 3.535418 7.371980 4.577557 0.000000 2.933747 3.193130 1.736639 3.994260 3.636869 3.523106 4.607834 3.669115 1.557214 2.852408 6.077905 6.038818 3.911556 3.465199 6.585155 4.407072 0.977301 0.000000 4.711570 4.772122 4.098999 6.044330 4.389488 3.558125 5.225738 0.961359 3.508154 4.209896 6.522743 6.448420 2.724273 1.744627 7.338961 3.185008 2.775740 3.135826 0.000000 4.367018 4.432270 3.545418 5.668257 4.348835 3.680692 5.270900 1.555854 2.532385 3.742773 6.659461 6.576204 3.178240 2.283323 7.401867 3.647989 1.825673 2.303068 0.976289 0.000000 3.849505 2.819862 3.704903 4.929378 4.578528 4.229892 5.198765 4.920014 3.515359 0.969995 6.167378 5.648362 4.165227 3.932995 6.741530 3.945888 2.877538 3.036333 4.003940 3.518449 0.000000 3.847848 3.138816 3.359231 4.996572 4.558419 4.182219 5.324116 4.249773 2.584090 1.531255 6.480002 6.087109 4.095451 3.673121 7.073702 4.076447 1.960808 2.300517 3.399990 2.759224 0.970728 0.000000 5.494067 4.345689 5.748760 6.625459 5.620279 4.948355 5.952760 5.501214 5.752795 3.120223 6.480844 5.757008 4.252251 4.181463 7.217564 3.515538 4.986101 5.247581 4.593352 4.661153 2.681452 3.305657 0.000000 6.107070 4.841686 6.415838 7.140974 6.352316 5.759740 6.624227 6.419557 6.368103 3.561555 7.033213 6.232643 5.157377 5.128526 7.707100 4.390727 5.668924 5.935756 5.511721 5.518126 3.104258 3.845204 0.961337 0.000000 4.841984 3.699990 4.965378 5.982496 5.164880 4.575513 5.612761 5.122340 4.857796 2.237835 6.318926 5.656865 4.065115 3.910058 7.012160 3.499572 4.122499 4.381775 4.181856 4.062824 1.698465 2.347910 0.989580 1.561434 0.000000 3.693401 2.880528 4.917292 4.143215 3.512537 3.494914 3.062843 6.985988 7.134006 3.870684 2.677851 1.721114 3.905504 4.682705 3.184664 3.382313 6.273194 5.796090 6.164196 6.241072 4.564979 5.208310 4.347428 4.677792 4.326364 0.000000 2.976448 1.982466 4.153115 3.476891 3.140921 3.214453 2.907787 6.620856 6.336801 3.033114 2.950269 2.144392 3.782049 4.439088 3.397270 3.374184 5.518993 5.016357 5.768979 5.706993 3.812585 4.446696 4.102298 4.447282 3.872313 0.968245 0.000000 4.025754 3.170710 5.090356 4.729405 3.678044 3.374052 3.367439 6.461106 6.989424 3.792720 3.166124 2.289698 3.410063 4.154146 3.852678 2.710151 6.083187 5.730099 5.634649 5.819407 4.327448 4.957521 3.658800 4.065994 3.786663 0.975728 1.536166 0.000000 4.798649 4.005034 5.473981 5.847810 4.277277 3.533708 4.282276 5.375445 6.638244 3.941665 4.476306 3.817570 2.779873 3.271928 5.332166 1.806791 5.697021 5.610845 4.577495 4.974187 4.100790 4.588256 2.646796 3.296253 3.056223 2.828102 3.086143 1.871735 0.000000 5.688102 4.952468 6.361327 6.716239 5.030671 4.244662 4.961014 5.791007 7.439199 4.873723 4.994464 4.361948 3.334724 3.806970 5.864238 2.385129 6.497993 6.462020 5.074847 5.597368 4.959898 5.425623 3.142925 3.709468 3.745231 3.484426 3.907927 2.514574 0.962271 0.000000 5.003681 4.025823 5.533266 6.107529 4.742038 4.006843 4.885374 5.342106 6.284205 3.513999 5.215738 4.508185 3.236355 3.488290 6.026634 2.314273 5.384767 5.427587 4.478186 4.773954 3.482395 4.039211 1.660340 2.325960 2.186828 3.269371 3.318694 2.387790 0.995236 1.573743 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:1.2368,-1.4446,-.3981;.7119,-.411,-1.2451;.2357,-2.4256,-.2374;2.4028,-1.9428,-.9124;1.5141,-.8629,.9562;.7309,-.3182,1.3819;2.3584,-.3014,.9791;-3.0339,-1.2221,2.8182;-2.9003,-3.1003,-.5707;-1.0557,-.116,-1.7732;3.4933,.78,.8749;3.064,1.4263,.2592;-.3213,.4981,1.9645;-1.2109,.0863,2.0323;4.3191,.5022,.4664;-.4233,1.3776,1.5469;-2.4586,-2.3076,-.2506;-1.4994,-2.4943,-.2622;-2.7402,-.7534,2.032;-2.7902,-1.3864,1.2904;-2.008,.0625,-1.819;-2.413,-.6857,-1.3516;-2.4088,2.6088,-1.08;-2.5382,3.1205,-1.8835;-2.3511,1.6614,-1.36;1.9055,2.1682,-.7751;1.51,1.4036,-1.2183;1.164,2.5791,-.292;-.4211,2.9382,.6364;-.5252,3.7308,1.1719;-1.1821,2.9179,-.0047; 0.4856030 0.4141952 0.3134269 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= 405 402 402 402 405 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= 1.38D-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= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 -1.32210517e+00 4.21961103e-01 1.96768240e-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 -0.001552199 -0.000813007 -0.003451608 -0.004136937 0.004302952 0.008911924 0.005732087 0.006261847 -0.001851192 0.000107227 -0.007703548 -0.001186899 -0.002910201 0.000298248 -0.001390546 0.002311352 -0.004414362 0.000357812 0.003376258 0.002019522 -0.000061795 0.001425587 0.001695158 -0.003743492 0.003152560 0.000520720 -0.000287454 -0.000693857 -0.005727527 -0.002499813 -0.001380713 0.000226800 -0.001167772 -0.000825021 -0.000855706 0.000947019 -0.001016112 0.002238929 -0.000640802 -0.000768137 0.000823323 0.000315139 -0.000318162 -0.003285039 -0.000267469 -0.000778273 0.000596816 0.001046861 -0.003437056 0.002447409 0.002342782 0.000290640 -0.003917828 -0.001708990 -0.003339072 -0.000111164 0.001702808 0.003426971 -0.000500709 0.001276301 -0.001210205 0.002144398 0.002056378 0.002672824 0.001323685 -0.002853681 -0.000822852 0.000992569 -0.001317424 -0.000395541 0.000358676 0.003715141 0.001741449 -0.000258422 0.000668366 -0.002737336 -0.001718166 -0.000997050 0.005265337 0.000370852 0.000756078 -0.000339137 0.003125767 0.000721810 0.000690049 -0.002823335 -0.001967504 -0.002917950 0.001617321 0.000216326 -0.000613583 0.000763820 0.000358748 0.008911924 0.002550576 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99267235713 -1012.99267310685 -0.000000749721 -1012.99267310231 0.000000004544 -1012.99267311904 -0.000000016727 -1012.99267311931 -0.000000000271 -1012.99267311931 -0.000000000007 -1012.99267312 6 1.009887377321e+03 -4.564861360490e+03 1.460658697569e+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) PT24220.900S Thu Sep 29 23:59:59 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 0.974065 -0.457555 -0.420215 -0.328301 -0.899404 0.558711 0.525821 0.266868 0.305120 0.297156 -0.680067 0.393172 -0.789577 0.450173 0.277864 0.407716 -0.676887 0.309784 -0.647895 0.385108 -0.611668 0.342180 -0.698686 0.274242 0.420765 -0.535472 0.242883 0.345888 -0.794727 0.291726 0.471211 -0.00000 -24.65967 -24.65955 -24.64145 -19.16797 -19.16741 -19.15043 -19.14479 -19.14218 -19.13505 -19.13229 -19.12985 -19.12707 -6.87400 -1.21212 -1.17130 -1.16436 -1.07035 -1.05757 -1.04356 -1.03590 -1.03250 -1.02676 -1.01623 -1.01326 -1.01164 -0.60438 -0.59130 -0.58146 -0.56723 -0.56057 -0.55810 -0.55364 -0.54940 -0.54719 -0.54079 -0.52778 -0.51548 -0.50163 -0.45564 -0.45487 -0.44083 -0.43467 -0.43021 -0.42613 -0.41312 -0.41100 -0.40464 -0.39951 -0.39019 -0.38752 -0.37876 -0.37751 -0.37037 -0.35821 -0.34770 -0.34121 -0.34044 -0.33452 -0.33343 -0.32632 -0.32348 -0.01854 0.00016 0.01517 0.02495 0.04035 0.05098 0.05293 0.06728 0.07915 0.09211 0.09569 0.10262 0.10835 0.11534 0.12158 0.12917 0.13001 0.13633 0.15115 0.15260 0.15371 0.16028 0.16761 0.17266 0.17449 0.18145 0.18457 0.19261 0.19908 0.20471 0.21006 0.21256 0.21817 0.22005 0.22990 0.23123 0.23467 0.24479 0.24627 0.25172 0.25938 0.26599 0.26941 0.27142 0.27342 0.28275 0.28802 0.29137 0.29504 0.29892 0.30113 0.30836 0.31290 0.31490 0.32425 0.33015 0.33708 0.34343 0.35449 0.35974 0.36863 0.37655 0.38445 0.40085 0.41429 0.42947 0.43756 0.45057 0.45472 0.47454 0.47703 0.49532 0.49930 0.50546 0.51124 0.51664 0.53905 0.53981 0.55067 0.55275 0.55627 0.56173 0.57441 0.58938 0.59922 0.60263 0.60939 0.61844 0.62426 0.63610 0.63767 0.64967 0.66432 0.68347 0.70022 0.78853 0.92463 0.94011 0.95374 0.96031 0.96594 0.97345 0.98679 0.99104 0.99321 1.00652 1.00869 1.01998 1.03132 1.03442 1.03876 1.04789 1.05656 1.06888 1.07691 1.08024 1.08508 1.09568 1.09676 1.10849 1.11465 1.12680 1.13142 1.16891 1.18567 1.21208 1.24188 1.25715 1.26110 1.26490 1.28139 1.28521 1.29589 1.30207 1.30360 1.31447 1.32424 1.32865 1.34199 1.35887 1.36074 1.37005 1.38313 1.38775 1.39819 1.40015 1.40269 1.41715 1.43355 1.43954 1.45055 1.45828 1.46112 1.47157 1.49844 1.50317 1.51791 1.52704 1.53693 1.55182 1.55437 1.57659 1.57709 1.58357 1.59341 1.60388 1.61654 1.63208 1.65711 1.68182 1.68347 1.70592 1.72564 1.74619 1.75319 1.77075 1.77884 1.81498 1.81802 1.85408 1.89086 1.98908 1.99653 2.00832 2.01169 2.01446 2.02739 2.02782 2.05888 2.08176 2.16270 2.18340 2.21115 2.23534 2.25972 2.27254 2.28470 2.29490 2.30441 2.31166 2.33532 2.34685 2.36883 2.37420 2.39481 2.43768 2.47485 2.48183 2.49847 2.54907 2.58718 2.59811 2.62132 2.64261 2.66954 2.69785 2.70415 2.71359 2.74305 2.76575 2.78230 2.82108 2.84994 2.90068 3.06267 3.06903 3.09566 3.09867 3.10123 3.11087 3.11367 3.12089 3.12848 3.13309 3.13431 3.16585 3.16651 3.17837 3.19416 3.22386 3.26174 3.27308 3.28267 3.29947 3.30171 3.30543 3.31363 3.32096 3.35634 3.36178 3.44766 3.65112 3.67581 3.68091 3.69550 3.70745 3.71194 3.73769 3.74668 3.78227 3.79900 3.80275 3.80614 3.82174 3.82499 3.84102 3.87162 3.87443 3.88795 3.89407 3.90008 3.90516 3.91857 3.92196 3.93584 3.94128 3.95162 3.98361 4.07862 4.24007 4.25526 4.38901 4.65232 4.66698 4.95669 4.97472 4.98588 4.99081 4.99833 5.01734 5.02854 5.04976 5.08965 5.32190 5.35998 5.36259 5.37601 5.40039 5.42962 5.44833 5.47209 5.54954 5.63415 5.63857 5.64601 5.65452 5.66845 5.67249 5.68835 5.75070 5.81575 6.31979 6.33802 6.38170 6.40867 6.42983 6.47848 6.54826 6.64953 6.68941 14.56726 49.85751 49.86247 49.87083 49.88696 49.89680 49.91515 49.92433 49.93858 49.96028 66.82826 66.83783 66.84880 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 0.984123 -0.468231 -0.413962 -0.320438 -0.846495 0.542683 0.511352 0.281579 0.308727 0.294966 -0.661201 0.373355 -0.764779 0.428250 0.277566 0.398357 -0.680655 0.314151 -0.664050 0.382612 -0.620462 0.341697 -0.685915 0.276236 0.404062 -0.560893 0.248470 0.357189 -0.785110 0.293858 0.452957 -0.00000 -1.38058846e+00 2.21083885e-01 4.23120659e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5091 0.5619 1.0755 3.7130 -74.7558 -67.5759 -81.8544 10.4854 -1.1060 -3.0847 -0.0271 7.1528 -7.1257 10.4854 -1.1060 -3.0847 27.7374 24.4280 7.1902 -73.0150 -37.7477 3.8530 -32.7043 -0.0153 5.9435 9.7338 -1747.1439 -1282.2225 -752.3372 135.2997 -27.2073 38.1083 57.5929 -86.4771 -60.0299 -544.8457 -440.5340 -322.0474 -60.0897 57.4850 -6.5725 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9926731 6.613E-9 1.45E-5 5.4369331,-2.8900688,-2.5468643,6.1871155,-5.3322482,-2.4431821 C01 [X(B1F3H18O9)] 0.0957231 1.4558566 0.0724737 -0.000039418 -0.000020588 -0.000061347 -0.000035441 -0.000026090 0.000031694 0.000021437 0.000004256 -0.000001158 0.000007793 -0.000002599 0.000002853 0.000011614 -0.000024609 0.000034574 0.000001698 -0.000001938 -0.000008851 0.000029566 0.000023309 -0.000014582 -0.000005816 -0.000000600 -0.000008034 -0.000001032 0.000009653 -0.000006128 -0.000001510 0.000001309 0.000005202 -0.000015132 0.000010813 0.000028573 -0.000003045 -0.000013819 -0.000022864 -0.000012240 0.000004305 -0.000002726 0.000007899 0.000007810 0.000001970 0.000009330 -0.000003645 -0.000002602 0.000007602 -0.000010073 0.000003350 -0.000017583 -0.000013017 -0.000001477 0.000021738 0.000011574 0.000002046 -0.000004457 0.000002060 0.000009149 0.000007890 0.000004227 0.000003210 0.000013586 0.000032288 -0.000012205 -0.000009408 -0.000001650 0.000009154 0.000000063 -0.000012396 0.000008473 0.000001509 0.000007166 0.000004550 -0.000006753 0.000006254 -0.000000632 0.000006329 0.000002921 0.000006613 0.000001575 0.000000764 0.000001528 0.000001725 -0.000007041 -0.000003074 -0.000005223 -0.000001237 -0.000000978 -0.000005141 0.000007385 0.000008756 0.000010843 0.000003208 -0.000015037 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:.9694,-1.5646,-.5627;.6211,-1.2001,.7815;2.0657,-.7699,-.9588;1.2175,-2.9075,-.6486;-.1783,-1.2252,-1.4665;-.5561,-.256,-1.3708;-.9438,-1.8871,-1.3977;.8629,3.5405,-2.1627;3.8177,1.8567,-.3015;1.1785,.2814,1.774;-2.1931,-2.7655,-1.0292;-2.3415,-2.476,-.0936;-1.1398,1.0654,-1.2089;-.5237,1.8287,-1.2683;-2.0625,-3.7188,-1.0155;-1.6767,1.1692,-.3971;2.8668,1.7124,-.2734;2.7109,.7963,-.5761;.6955,3.0746,-1.3386;1.5564,2.7381,-1.0242;1.3629,1.169,2.119;1.9365,1.571,1.4469;-.9667,2.2664,2.8665;-1.0227,2.1894,3.8231;-.0674,1.9399,2.6134;-2.1543,-1.6523,1.406;-1.1913,-1.5894,1.4842;-2.4567,-.7251,1.3773;-2.6199,1.1248,1.1434;-3.479,1.5574,1.1162;-2.0832,1.587,1.8426; Gaussian 16 GINC-CIBELES2-245 LAMSABHI Optimization 9Agua-BF3 CONF180 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:.9694,-1.5646,-.5627;.6211,-1.2001,.7815;2.0657,-.7699,-.9588;1.2175,-2.9075,-.6486;-.1783,-1.2252,-1.4665;-.5561,-.256,-1.3708;-.9438,-1.8871,-1.3977;.8629,3.5405,-2.1627;3.8177,1.8567,-.3015;1.1785,.2814,1.774;-2.1931,-2.7655,-1.0292;-2.3415,-2.476,-.0936;-1.1398,1.0654,-1.2089;-.5237,1.8287,-1.2683;-2.0625,-3.7188,-1.0155;-1.6767,1.1692,-.3971;2.8668,1.7124,-.2733;2.7109,.7963,-.5761;.6955,3.0746,-1.3386;1.5564,2.7381,-1.0242;1.3629,1.169,2.119;1.9365,1.571,1.4469;-.9667,2.2664,2.8665;-1.0227,2.1894,3.8231;-.0674,1.9399,2.6134;-2.1543,-1.6523,1.406;-1.1913,-1.5894,1.4842;-2.4567,-.7251,1.3773;-2.6199,1.1248,1.1434;-3.479,1.5574,1.1162;-2.0832,1.587,1.8426; Optimization 9Agua-BF3 CONF180 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/CONF180/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 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 19 21 21 23 23 23 26 26 28 29 29 2 3 4 5 18 6 7 13 11 19 17 21 12 15 26 14 16 19 29 18 20 20 22 25 24 25 31 27 28 29 30 31 1.4357 1.4108 1.3683 1.4998 1.7366 1.0446 1.0143 1.4536 1.5711 0.9614 0.9622 0.97 0.9906 0.9623 1.7211 0.9826 0.9789 1.7446 1.8068 0.9773 1.8257 0.9763 0.9707 1.6985 0.9613 0.9896 1.6603 0.9682 0.9757 1.8717 0.9623 0.9952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 18 8 8 14 10 10 22 24 24 25 12 12 27 16 16 16 28 28 30 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 18 6 7 7 12 15 15 14 16 16 18 20 20 14 20 20 22 25 25 25 31 31 27 28 28 28 30 31 30 31 31 107.9655 110.6077 108.7282 113.2231 107.3368 108.8448 137.2923 115.5671 112.8912 109.045 100.2085 116.7026 107.2389 116.5942 114.1439 108.1577 106.8089 127.8112 106.5406 120.1561 106.8249 110.9264 104.1867 111.0262 120.7419 106.3198 122.7979 108.5649 102.1008 113.2987 104.4114 94.8941 115.5254 107.8247 121.716 108.9139 107.0065 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 11 13 13 3 17 21 26 23 5 5 11 13 13 3 17 21 26 23 6 7 12 14 16 18 20 25 28 31 6 7 12 14 16 18 20 25 28 31 13 11 26 19 29 17 19 23 29 29 13 11 26 19 29 17 19 23 29 29 9 24 1 3 2 8 5 5 1 1 9 24 1 3 2 8 5 5 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 182.2268 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.7894 162.3897 174.4574 173.4614 173.9611 165.3666 173.2801 166.1156 170.7421 181.6466 180.0437 173.329 180.7112 184.1981 166.7054 172.41 174.5317 182.5527 182.7187 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 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 6 6 6 14 14 14 9 9 18 18 10 10 22 22 24 24 24 25 25 25 12 12 12 27 27 27 1 1 1 1 1 1 1 1 1 3 3 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 21 21 21 21 23 23 23 23 23 23 26 26 26 26 26 26 3 3 3 5 5 5 5 5 5 17 17 11 11 11 11 13 13 13 13 26 26 26 26 19 19 19 19 29 29 29 29 29 29 19 19 19 19 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 18 18 18 6 7 6 7 6 7 9 20 12 15 12 15 14 16 14 16 27 28 27 28 8 20 8 20 28 30 31 28 30 31 8 14 8 14 24 31 24 31 16 28 30 16 28 30 16 30 31 16 30 31 -27.5827 -150.3863 89.4709 50.1331 -76.3551 -66.4198 167.092 170.6908 44.2026 149.4124 -68.7617 62.6911 -50.8593 -62.8816 -176.432 53.5753 -73.8678 -178.9142 53.6427 -35.8575 72.4521 82.6012 -169.0892 95.227 -29.0778 -136.2905 99.4047 -9.1969 -136.9842 101.5874 -139.5066 92.7061 -28.7223 30.1527 160.9655 -98.0502 32.7626 101.3234 -30.1888 -137.8957 90.592 -161.2428 -62.0764 73.9803 -38.1942 60.9722 -162.9711 -42.8401 80.3228 -151.9056 62.8414 -173.9957 -46.2241 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00066 0.00072 0.00093 0.00167 0.00198 0.00226 0.00286 0.00317 0.00359 0.00394 0.00422 0.00499 0.00608 0.00701 0.00749 0.00782 0.00834 0.00941 0.00985 0.01035 0.01119 0.01188 0.01231 0.01303 0.01398 0.01422 0.01569 0.01643 0.01661 0.01804 0.01831 0.01944 0.01975 0.02085 0.02221 0.02242 0.02285 0.02436 0.02556 0.02839 0.03071 0.03287 0.03563 0.03767 0.04136 0.04317 0.04844 0.05373 0.05770 0.06436 0.06680 0.06980 0.07110 0.07389 0.07684 0.08553 0.09556 0.09683 0.10377 0.13068 0.13758 0.17472 0.21580 0.23436 0.27846 0.30193 0.30933 0.37547 0.40871 0.42610 0.43398 0.45192 0.45693 0.46515 0.47838 0.48088 0.48554 0.49825 0.50378 0.51283 0.53927 0.53937 0.54041 0.54239 0.54249 1.03585 2.00069 Angle between quadratic step and forces= 83.06 degrees. 1 2 3 0.00199104 0.00000468 0.00000000 0.00000284 0.00000108 0.00000108 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 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 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 2.71300 2.66599 2.58580 2.83422 3.28177 1.97397 1.91668 2.74693 2.96886 1.81671 1.81837 1.83302 1.87189 1.81841 3.25243 1.85691 1.84985 3.29687 3.41434 1.84683 3.45002 1.84492 1.83441 3.20963 1.81666 1.87003 3.13759 1.82972 1.84386 3.53707 1.81843 1.88072 1.88435 1.93047 1.89767 1.97612 1.87338 1.89970 2.39620 2.01703 1.97032 1.90319 1.74897 2.03684 1.87167 2.03495 1.99219 1.88771 1.86417 2.23073 1.85948 2.09712 1.86445 1.93603 1.81840 1.93777 2.10734 1.85563 2.14323 1.89482 1.78199 1.97744 1.82232 1.65621 2.01630 1.88190 2.12435 1.90091 1.86762 3.18046 2.94593 2.83423 3.04486 3.02747 3.03619 2.88619 3.02431 2.89927 2.98001 3.17033 3.14236 3.02516 3.15401 3.21486 2.90956 3.00912 3.04615 3.18615 3.18904 -0.48141 -2.62474 1.56156 0.87499 -1.33265 -1.15924 2.91630 2.97912 0.77148 2.60774 -1.20012 1.09417 -0.88766 -1.09749 -3.07932 0.93507 -1.28924 -3.12264 0.93624 -0.62583 1.26453 1.44166 -2.95116 1.66203 -0.50750 -2.37872 1.73494 -0.16052 -2.39082 1.77304 -2.43485 1.61803 -0.50130 0.52626 2.80938 -1.71130 0.57182 1.76843 -0.52689 -2.40673 1.58113 -2.81422 -1.08344 1.29120 -0.66661 1.06417 -2.84438 -0.74770 1.40190 -2.65125 1.09679 -3.03680 -0.80676 0.00003 0.00003 0.00000 -0.00005 0.00002 0.00001 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 0.00004 -0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00003 -0.00002 0.00006 -0.00000 0.00001 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00005 -0.00005 0.00002 -0.00004 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00005 0.00003 0.00016 -0.00003 0.00002 -0.00002 0.00002 -0.00003 0.00000 0.00001 0.00006 -0.00002 0.00005 0.00000 -0.00001 -0.00002 0.00003 0.00004 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00005 0.00001 0.00002 0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00004 0.00005 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00009 0.00001 -0.00012 0.00104 0.00002 -0.00014 -0.00003 0.00058 0.00002 0.00000 0.00001 -0.00009 0.00001 0.00068 0.00004 0.00001 -0.00035 -0.00013 -0.00007 -0.00038 0.00002 -0.00005 0.00013 -0.00000 -0.00007 0.00017 0.00001 -0.00005 0.00096 0.00001 -0.00004 0.00001 0.00001 -0.00004 -0.00007 0.00008 0.00002 0.00228 0.00029 -0.00015 -0.00031 0.00019 -0.00067 -0.00007 0.00040 0.00021 0.00009 0.00011 -0.00081 0.00231 -0.00102 0.00004 -0.00097 0.00035 0.00030 0.00137 0.00014 0.00098 -0.00062 -0.00002 0.00028 0.00001 -0.00074 0.00039 -0.00049 0.00016 0.00079 -0.00018 0.00065 -0.00028 -0.00014 -0.00011 0.00062 -0.00001 0.00025 -0.00069 -0.00023 0.00056 -0.00003 0.00033 0.00007 -0.00085 -0.00048 -0.00227 -0.00078 -0.00033 -0.00007 0.00039 -0.00598 -0.00595 -0.00598 -0.00039 -0.00008 -0.00042 -0.00011 -0.00039 -0.00008 0.00387 0.00578 0.00011 0.00041 0.00016 0.00045 0.00222 0.00136 0.00189 0.00103 0.00003 0.00009 -0.00072 -0.00066 -0.00075 0.00116 0.00021 0.00212 -0.00110 -0.00107 -0.00052 -0.00207 -0.00205 -0.00150 0.00409 0.00218 0.00125 -0.00066 -0.00129 -0.00204 0.00035 -0.00039 0.00142 0.00079 0.00156 0.00192 0.00129 0.00206 0.00050 0.00043 0.00119 0.00048 0.00041 0.00117 0.00012 0.00009 0.00001 -0.00012 0.00103 0.00002 -0.00014 -0.00003 0.00058 0.00002 0.00000 0.00001 -0.00009 0.00001 0.00068 0.00004 0.00001 -0.00035 -0.00013 -0.00007 -0.00038 0.00002 -0.00005 0.00013 -0.00000 -0.00007 0.00017 0.00001 -0.00005 0.00096 0.00001 -0.00004 0.00001 0.00001 -0.00004 -0.00007 0.00007 0.00002 0.00227 0.00029 -0.00015 -0.00030 0.00019 -0.00067 -0.00007 0.00040 0.00021 0.00009 0.00011 -0.00081 0.00231 -0.00102 0.00004 -0.00097 0.00035 0.00030 0.00137 0.00014 0.00098 -0.00062 -0.00002 0.00028 0.00001 -0.00074 0.00039 -0.00049 0.00016 0.00079 -0.00018 0.00065 -0.00028 -0.00014 -0.00011 0.00062 -0.00001 0.00025 -0.00069 -0.00023 0.00056 -0.00003 0.00033 0.00007 -0.00085 -0.00048 -0.00227 -0.00078 -0.00033 -0.00007 0.00039 -0.00598 -0.00595 -0.00599 -0.00039 -0.00008 -0.00042 -0.00011 -0.00039 -0.00008 0.00387 0.00578 0.00011 0.00041 0.00016 0.00046 0.00222 0.00136 0.00189 0.00103 0.00003 0.00009 -0.00072 -0.00066 -0.00075 0.00116 0.00021 0.00212 -0.00110 -0.00107 -0.00052 -0.00207 -0.00204 -0.00150 0.00409 0.00217 0.00125 -0.00066 -0.00130 -0.00204 0.00035 -0.00039 0.00142 0.00079 0.00156 0.00192 0.00129 0.00206 0.00050 0.00043 0.00119 0.00048 0.00041 0.00117 2.71312 2.66608 2.58581 2.83410 3.28281 1.97400 1.91654 2.74691 2.96944 1.81672 1.81838 1.83303 1.87180 1.81842 3.25311 1.85695 1.84986 3.29652 3.41421 1.84676 3.44964 1.84494 1.83436 3.20977 1.81666 1.86996 3.13776 1.82973 1.84381 3.53803 1.81844 1.88068 1.88436 1.93048 1.89763 1.97605 1.87345 1.89972 2.39847 2.01732 1.97018 1.90289 1.74916 2.03617 1.87160 2.03535 1.99239 1.88780 1.86427 2.22991 1.86179 2.09610 1.86448 1.93506 1.81875 1.93807 2.10872 1.85577 2.14421 1.89420 1.78197 1.97772 1.82233 1.65548 2.01669 1.88141 2.12450 1.90170 1.86743 3.18110 2.94565 2.83410 3.04475 3.02809 3.03618 2.88645 3.02362 2.89904 2.98057 3.17030 3.14268 3.02523 3.15316 3.21439 2.90729 3.00834 3.04582 3.18607 3.18943 -0.48739 -2.63069 1.55558 0.87459 -1.33273 -1.15966 2.91620 2.97873 0.77140 2.61160 -1.19434 1.09428 -0.88725 -1.09733 -3.07886 0.93729 -1.28787 -3.12075 0.93727 -0.62581 1.26462 1.44094 -2.95182 1.66128 -0.50634 -2.37851 1.73705 -0.16162 -2.39190 1.77251 -2.43692 1.61598 -0.50279 0.53035 2.81155 -1.71005 0.57115 1.76713 -0.52893 -2.40638 1.58074 -2.81279 -1.08265 1.29276 -0.66469 1.06545 -2.84232 -0.74720 1.40233 -2.65006 1.09727 -3.03639 -0.80560 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000025 0.008238 0.001993 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.940453e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1081.3548067144 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) -0.0321942331 0.000000 1.435659 0.000000 1.410780 2.302360 0.000000 1.368348 2.305723 2.320575 0.000000 1.499803 2.386049 2.345364 2.334001 0.000000 2.166288 2.628637 2.703312 3.270758 1.044581 0.000000 2.112244 2.769426 3.240011 2.504713 1.014263 1.676699 0.000000 5.351003 5.585688 4.634174 6.632871 4.927518 4.129664 5.771278 0.000000 4.459416 4.553615 3.225035 5.438718 5.179163 4.973694 6.155438 3.876853 0.000000 2.985185 1.868259 3.059525 4.004952 3.822450 3.631435 4.389249 5.120398 3.708745 0.000000 3.414864 3.694443 4.703691 3.434676 2.573532 3.015626 1.571056 7.098574 7.617376 5.339369 0.000000 3.465945 3.342247 4.804448 3.627739 2.851062 3.122052 2.000263 7.123737 7.533357 4.845731 0.990562 0.000000 3.432682 3.492146 3.702181 4.653482 2.497487 1.453615 2.964979 3.323614 5.101605 3.858324 3.977169 3.902539 0.000000 3.773829 3.832225 3.681550 5.084048 3.079695 2.087448 3.741629 2.377616 4.447918 3.814078 4.893925 4.818139 0.982634 0.000000 3.746724 4.095666 5.073556 3.398663 3.157770 3.792916 2.180094 7.910194 8.134658 5.855423 0.962260 1.572297 4.876206 5.762457 0.000000 3.808351 3.504696 4.252291 5.005989 3.020269 2.057983 3.298389 3.897454 5.538144 3.695134 4.018527 3.717773 0.978900 1.588502 4.942056 0.000000 3.797686 3.826033 2.696949 4.919830 4.396092 4.098214 5.361029 3.305578 0.962242 3.014919 6.798923 6.685888 4.164895 3.535418 7.371980 4.577557 0.000000 2.933747 3.193130 1.736639 3.994260 3.636869 3.523106 4.607834 3.669115 1.557214 2.852408 6.077905 6.038818 3.911556 3.465199 6.585155 4.407072 0.977301 0.000000 4.711570 4.772122 4.098999 6.044330 4.389488 3.558125 5.225738 0.961359 3.508154 4.209896 6.522743 6.448420 2.724273 1.744627 7.338961 3.185008 2.775740 3.135826 0.000000 4.367018 4.432270 3.545418 5.668257 4.348835 3.680692 5.270900 1.555854 2.532385 3.742773 6.659461 6.576204 3.178240 2.283323 7.401867 3.647989 1.825673 2.303068 0.976289 0.000000 3.849505 2.819862 3.704903 4.929378 4.578528 4.229892 5.198765 4.920014 3.515359 0.969995 6.167378 5.648362 4.165227 3.932995 6.741530 3.945888 2.877538 3.036333 4.003940 3.518449 0.000000 3.847848 3.138816 3.359231 4.996572 4.558419 4.182219 5.324116 4.249773 2.584090 1.531255 6.480002 6.087109 4.095451 3.673121 7.073702 4.076447 1.960808 2.300517 3.399990 2.759224 0.970728 0.000000 5.494067 4.345689 5.748760 6.625459 5.620279 4.948355 5.952760 5.501214 5.752795 3.120223 6.480844 5.757008 4.252251 4.181463 7.217564 3.515538 4.986101 5.247581 4.593352 4.661153 2.681452 3.305657 0.000000 6.107070 4.841686 6.415838 7.140974 6.352316 5.759740 6.624227 6.419557 6.368103 3.561555 7.033213 6.232643 5.157377 5.128526 7.707100 4.390727 5.668924 5.935756 5.511721 5.518126 3.104258 3.845204 0.961337 0.000000 4.841984 3.699990 4.965378 5.982496 5.164880 4.575513 5.612761 5.122340 4.857796 2.237835 6.318926 5.656865 4.065115 3.910058 7.012160 3.499572 4.122499 4.381775 4.181856 4.062824 1.698465 2.347910 0.989580 1.561434 0.000000 3.693401 2.880528 4.917292 4.143215 3.512537 3.494914 3.062843 6.985988 7.134006 3.870684 2.677851 1.721114 3.905504 4.682705 3.184664 3.382313 6.273194 5.796090 6.164196 6.241072 4.564979 5.208310 4.347428 4.677792 4.326364 0.000000 2.976448 1.982466 4.153115 3.476891 3.140921 3.214453 2.907787 6.620856 6.336801 3.033114 2.950269 2.144392 3.782049 4.439088 3.397270 3.374184 5.518993 5.016357 5.768979 5.706993 3.812585 4.446696 4.102298 4.447282 3.872313 0.968245 0.000000 4.025754 3.170710 5.090356 4.729405 3.678044 3.374052 3.367439 6.461106 6.989424 3.792720 3.166124 2.289698 3.410063 4.154146 3.852678 2.710151 6.083187 5.730099 5.634649 5.819407 4.327448 4.957521 3.658800 4.065994 3.786663 0.975728 1.536166 0.000000 4.798649 4.005034 5.473981 5.847810 4.277277 3.533708 4.282276 5.375445 6.638244 3.941665 4.476306 3.817570 2.779873 3.271928 5.332166 1.806791 5.697021 5.610845 4.577495 4.974187 4.100790 4.588256 2.646796 3.296253 3.056223 2.828102 3.086143 1.871735 0.000000 5.688102 4.952468 6.361327 6.716239 5.030671 4.244662 4.961014 5.791007 7.439199 4.873723 4.994464 4.361948 3.334724 3.806970 5.864238 2.385129 6.497993 6.462020 5.074847 5.597368 4.959898 5.425623 3.142925 3.709468 3.745231 3.484426 3.907927 2.514574 0.962271 0.000000 5.003681 4.025823 5.533266 6.107529 4.742038 4.006843 4.885374 5.342106 6.284205 3.513999 5.215738 4.508185 3.236355 3.488290 6.026634 2.314273 5.384767 5.427587 4.478186 4.773954 3.482395 4.039211 1.660340 2.325960 2.186828 3.269371 3.318694 2.387790 0.995236 1.573743 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:1.2368,-1.4446,-.3981;.7119,-.411,-1.2451;.2357,-2.4256,-.2374;2.4028,-1.9428,-.9124;1.5141,-.8629,.9562;.7309,-.3182,1.3819;2.3584,-.3014,.9791;-3.0339,-1.2221,2.8182;-2.9003,-3.1003,-.5707;-1.0557,-.116,-1.7732;3.4933,.78,.8749;3.064,1.4263,.2592;-.3213,.4981,1.9645;-1.2109,.0863,2.0323;4.3191,.5022,.4664;-.4233,1.3776,1.5469;-2.4586,-2.3076,-.2506;-1.4994,-2.4943,-.2622;-2.7402,-.7534,2.032;-2.7902,-1.3864,1.2904;-2.008,.0625,-1.819;-2.413,-.6857,-1.3516;-2.4088,2.6088,-1.08;-2.5382,3.1205,-1.8835;-2.3511,1.6614,-1.36;1.9055,2.1682,-.7751;1.51,1.4036,-1.2183;1.164,2.5791,-.292;-.4211,2.9382,.6364;-.5252,3.7308,1.1719;-1.1821,2.9179,-.0047; 0.4856030 0.4141952 0.3134269 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= 1.38D-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= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99267311935 -1012.99267312 1 1.009887374259e+03 -4.564861362926e+03 1.460658703066e+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 80.80% of shell-pairs survive, threshold= 0.20 IRatSp=81. 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= 4.47D+01 1.10D+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= 2.32D+00 1.68D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.90D-02 1.61D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.13D-04 1.24D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.81D-07 3.64D-05. 65 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.42D-10 6.96D-07. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.06D-13 2.58D-08. 1 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 9.98D-17 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 537 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.151 1.165 95.587 0.067 0.542 84.758 113.529 0.538 111.300 -0.774 0.803 102.992 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9701.500S Fri Sep 30 00:20:14 2022 -24.65967 -24.65955 -24.64145 -19.16797 -19.16741 -19.15043 -19.14479 -19.14218 -19.13505 -19.13229 -19.12985 -19.12707 -6.87400 -1.21212 -1.17130 -1.16436 -1.07035 -1.05757 -1.04356 -1.03590 -1.03250 -1.02676 -1.01623 -1.01326 -1.01164 -0.60438 -0.59130 -0.58146 -0.56723 -0.56057 -0.55810 -0.55364 -0.54940 -0.54719 -0.54079 -0.52778 -0.51548 -0.50163 -0.45564 -0.45487 -0.44083 -0.43467 -0.43021 -0.42613 -0.41312 -0.41100 -0.40464 -0.39951 -0.39019 -0.38752 -0.37876 -0.37751 -0.37037 -0.35821 -0.34770 -0.34121 -0.34044 -0.33452 -0.33343 -0.32632 -0.32348 -0.01854 0.00016 0.01517 0.02495 0.04035 0.05098 0.05293 0.06728 0.07915 0.09211 0.09569 0.10262 0.10835 0.11534 0.12158 0.12917 0.13001 0.13633 0.15115 0.15260 0.15371 0.16028 0.16761 0.17266 0.17449 0.18145 0.18457 0.19261 0.19908 0.20471 0.21006 0.21256 0.21817 0.22005 0.22990 0.23123 0.23467 0.24479 0.24627 0.25172 0.25938 0.26599 0.26941 0.27142 0.27342 0.28275 0.28802 0.29137 0.29504 0.29892 0.30113 0.30836 0.31290 0.31490 0.32425 0.33015 0.33708 0.34343 0.35449 0.35974 0.36863 0.37655 0.38445 0.40085 0.41429 0.42947 0.43756 0.45057 0.45472 0.47454 0.47703 0.49532 0.49930 0.50546 0.51124 0.51664 0.53905 0.53981 0.55067 0.55275 0.55627 0.56173 0.57441 0.58938 0.59922 0.60263 0.60939 0.61844 0.62426 0.63610 0.63767 0.64967 0.66432 0.68347 0.70022 0.78853 0.92463 0.94011 0.95374 0.96031 0.96594 0.97345 0.98679 0.99104 0.99321 1.00652 1.00869 1.01998 1.03132 1.03442 1.03876 1.04789 1.05656 1.06888 1.07691 1.08024 1.08508 1.09568 1.09676 1.10849 1.11465 1.12680 1.13142 1.16891 1.18567 1.21208 1.24188 1.25715 1.26110 1.26490 1.28139 1.28521 1.29589 1.30207 1.30360 1.31447 1.32424 1.32865 1.34199 1.35887 1.36074 1.37005 1.38313 1.38775 1.39819 1.40015 1.40269 1.41715 1.43355 1.43954 1.45055 1.45828 1.46112 1.47157 1.49844 1.50317 1.51791 1.52704 1.53693 1.55182 1.55437 1.57659 1.57709 1.58357 1.59341 1.60388 1.61654 1.63208 1.65711 1.68182 1.68347 1.70592 1.72564 1.74619 1.75319 1.77075 1.77884 1.81498 1.81802 1.85408 1.89086 1.98908 1.99653 2.00832 2.01169 2.01446 2.02739 2.02782 2.05888 2.08176 2.16270 2.18340 2.21115 2.23534 2.25972 2.27254 2.28470 2.29490 2.30441 2.31166 2.33532 2.34685 2.36883 2.37420 2.39481 2.43768 2.47485 2.48183 2.49847 2.54907 2.58718 2.59811 2.62132 2.64261 2.66954 2.69785 2.70415 2.71359 2.74305 2.76575 2.78230 2.82108 2.84994 2.90068 3.06267 3.06903 3.09566 3.09867 3.10123 3.11087 3.11367 3.12089 3.12848 3.13309 3.13431 3.16585 3.16651 3.17837 3.19416 3.22386 3.26174 3.27308 3.28267 3.29947 3.30171 3.30543 3.31363 3.32096 3.35634 3.36178 3.44766 3.65112 3.67581 3.68091 3.69550 3.70745 3.71194 3.73769 3.74668 3.78227 3.79900 3.80275 3.80614 3.82174 3.82499 3.84102 3.87162 3.87443 3.88795 3.89407 3.90008 3.90516 3.91857 3.92196 3.93584 3.94128 3.95162 3.98361 4.07862 4.24007 4.25526 4.38901 4.65232 4.66698 4.95669 4.97472 4.98588 4.99081 4.99833 5.01734 5.02854 5.04976 5.08965 5.32190 5.35998 5.36259 5.37601 5.40039 5.42962 5.44833 5.47209 5.54954 5.63415 5.63857 5.64601 5.65452 5.66845 5.67249 5.68835 5.75070 5.81575 6.31979 6.33802 6.38170 6.40867 6.42983 6.47848 6.54826 6.64953 6.68941 14.56726 49.85751 49.86247 49.87083 49.88696 49.89680 49.91515 49.92433 49.93858 49.96028 66.82826 66.83783 66.84880 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 0.984122 -0.468231 -0.413962 -0.320438 -0.846495 0.542683 0.511352 0.281579 0.308727 0.294966 -0.661201 0.373355 -0.764779 0.428250 0.277566 0.398357 -0.680655 0.314151 -0.664049 0.382612 -0.620462 0.341697 -0.685916 0.276236 0.404062 -0.560893 0.248470 0.357189 -0.785110 0.293858 0.452957 -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 0.984122 -0.468231 -0.413962 -0.320438 0.207540 -0.010281 0.061829 -0.057777 0.000141 0.016201 -0.005617 0.044766 -0.038295 -0.00000 -1.38058771e+00 2.21083962e-01 4.23120781e-01 1.00151091e+02 1.16491885e+00 9.55866421e+01 6.69472422e-02 5.41507879e-01 8.47581230e+01 -3.3738 -0.0003 0.0007 0.0008 5.1250 5.6337 33.3517 37.2642 44.0979 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 33.3484 37.2601 44.0951 49.2868 53.5717 57.9153 61.4067 72.3706 78.5193 101.1268 107.0227 139.4883 157.5985 166.5881 168.9708 183.5982 195.8231 221.3603 228.5717 246.4575 257.0785 266.5805 279.0087 286.7321 298.5562 312.6316 325.9641 338.7731 354.8249 363.0519 379.3804 406.7425 431.7746 444.8840 459.4247 484.1416 492.9578 504.5974 505.9078 514.2034 530.8214 562.4075 599.9809 640.5272 663.4755 682.6495 737.9525 750.2607 760.2966 802.0583 889.2506 908.4772 929.7892 947.7905 981.0818 1001.6145 1094.8461 1132.3165 1235.5628 1322.0915 1630.2392 1647.7374 1651.0201 1654.5032 1672.1992 1693.8795 1699.7809 1712.6199 1772.1642 2390.3183 2900.5782 3210.8015 3332.8965 3356.3741 3459.5187 3538.3624 3578.2803 3613.5625 3622.0420 3701.0866 3752.5194 3778.7092 3874.0083 3874.4169 3880.8762 3885.0653 3889.5791 6.3954 6.3988 5.9293 8.0100 5.2461 6.9671 6.6548 5.0804 5.9705 7.9939 7.8828 6.6834 6.6755 5.6559 4.8340 5.6786 5.2740 2.4181 1.7148 6.1615 5.4359 1.1932 5.1960 3.8878 1.1924 5.9181 2.9633 1.4410 1.3438 4.6493 1.1163 3.9745 1.0867 1.0904 1.1258 1.2467 2.6369 3.2105 1.8839 1.3617 2.2590 1.0987 1.0720 1.0751 1.0648 1.0887 7.0364 1.1229 1.0800 1.0614 1.0687 1.0701 3.4767 1.2454 1.0582 6.9398 1.6218 1.5525 1.1161 1.4267 1.0790 1.0781 1.0761 1.0714 1.0733 1.0716 1.0720 1.0706 1.0605 1.1063 1.0689 1.0679 1.0648 1.0641 1.0599 1.0710 1.0621 1.0594 1.0592 1.0467 1.0797 1.0706 1.0662 1.0668 1.0695 1.0666 1.0697 0.0042 0.0052 0.0068 0.0115 0.0089 0.0138 0.0148 0.0157 0.0217 0.0482 0.0532 0.0766 0.0977 0.0925 0.0813 0.1128 0.1192 0.0698 0.0528 0.2205 0.2117 0.0500 0.2383 0.1883 0.0626 0.3408 0.1855 0.0974 0.0997 0.3611 0.0947 0.3874 0.1194 0.1272 0.1400 0.1722 0.3775 0.4816 0.2841 0.2121 0.3750 0.2048 0.2274 0.2599 0.2762 0.2989 2.2576 0.3724 0.3678 0.4023 0.4979 0.5204 1.7709 0.6592 0.6001 4.1020 1.1454 1.1728 1.0039 1.4693 1.6896 1.7246 1.7282 1.7279 1.7683 1.8115 1.8249 1.8501 1.9624 3.7242 5.2984 6.4865 6.9688 7.0625 7.4741 7.9001 8.0125 8.1502 8.1870 8.4477 8.9581 9.0070 9.4274 9.4351 9.4903 9.4854 9.5352 1.2881 0.8443 2.2257 2.4560 0.2736 0.9571 1.6785 2.8508 1.9888 2.8852 3.0548 6.0092 4.4167 5.8852 3.0579 6.2497 37.7096 90.2022 52.6202 13.6692 35.1037 84.9305 16.0756 16.4820 38.3375 25.4435 47.9164 72.8049 149.0233 11.0852 27.8678 42.2098 51.0116 44.3076 25.5529 31.3018 9.2750 34.5484 9.2709 29.3140 74.8837 114.6237 91.4199 149.6880 137.4986 208.3810 6.7481 21.9567 184.3958 79.1066 223.0874 114.7182 245.1264 248.7559 114.2256 420.3759 130.3103 221.2730 294.7627 128.2301 125.7350 17.3913 49.0696 62.1167 69.3521 60.2844 48.9671 33.7034 69.1897 2537.5095 1393.8831 1180.7927 914.2497 1015.4342 619.2818 769.2136 772.5004 372.5766 378.5358 206.6905 576.9231 229.3835 72.8230 77.6682 111.0130 73.3838 85.4589 -0.02 0.04 -0.09 0.00 0.09 -0.04 -0.02 0.03 -0.17 -0.00 0.07 -0.08 -0.05 -0.03 -0.04 -0.04 -0.02 -0.04 -0.03 -0.06 0.02 0.19 -0.15 0.29 -0.05 0.05 0.20 -0.02 -0.08 -0.04 -0.01 -0.08 0.14 0.02 -0.04 0.16 -0.01 -0.00 -0.02 0.00 -0.01 0.10 -0.00 -0.06 0.14 -0.05 -0.01 -0.04 -0.03 0.04 0.20 -0.03 0.04 0.11 0.05 -0.08 0.28 0.02 -0.04 0.25 -0.02 -0.09 -0.04 -0.02 -0.03 0.07 0.12 -0.00 -0.27 0.25 -0.04 -0.32 0.06 -0.03 -0.20 0.06 0.03 0.15 0.07 0.06 0.09 0.03 0.03 0.12 -0.07 -0.02 -0.04 -0.16 -0.03 -0.04 0.00 -0.03 -0.13 0.01 0.02 -0.06 -0.02 0.03 -0.03 0.07 -0.06 -0.16 0.07 0.13 -0.03 -0.08 -0.03 -0.02 -0.08 -0.00 -0.07 -0.06 -0.05 0.05 -0.20 0.30 -0.06 0.07 -0.16 0.15 -0.07 -0.02 0.14 -0.03 -0.09 0.16 0.04 -0.08 0.12 -0.06 0.06 -0.11 -0.09 0.12 -0.12 -0.01 -0.12 0.21 0.01 0.07 -0.11 0.06 -0.14 0.13 0.07 -0.11 0.07 -0.11 0.16 -0.12 -0.04 0.03 -0.01 -0.08 -0.05 0.20 -0.04 -0.09 0.17 -0.10 -0.04 0.14 -0.23 -0.09 0.13 -0.11 -0.05 0.19 0.15 -0.05 0.01 0.14 -0.03 -0.03 0.12 -0.02 -0.05 0.10 0.06 -0.12 0.14 0.07 -0.12 0.05 0.04 -0.05 0.03 -0.05 0.01 0.05 -0.09 -0.06 0.04 -0.07 -0.01 0.06 -0.05 0.09 -0.05 0.00 -0.00 -0.07 0.01 -0.06 -0.06 0.01 0.02 0.30 -0.38 0.13 0.02 0.07 -0.15 0.02 0.15 0.16 -0.07 0.03 0.05 -0.05 -0.00 -0.01 -0.10 0.03 -0.12 -0.08 -0.01 -0.06 -0.04 0.04 0.11 -0.12 0.02 -0.14 0.04 0.02 -0.04 0.03 -0.00 -0.07 0.04 -0.23 0.12 0.05 -0.17 0.07 0.03 0.19 0.21 0.02 0.16 0.16 -0.08 0.24 -0.04 -0.04 0.19 -0.07 -0.06 0.23 0.03 -0.01 -0.06 -0.09 0.01 -0.08 -0.07 -0.03 -0.05 -0.12 0.01 0.05 -0.11 0.12 0.04 -0.07 -0.01 0.16 -0.08 0.07 -0.07 -0.08 0.25 -0.06 -0.18 -0.07 0.05 -0.10 0.04 -0.25 0.04 0.02 -0.04 -0.08 0.01 -0.04 -0.11 0.01 -0.02 -0.05 -0.05 0.16 0.10 -0.10 0.18 0.08 0.20 0.00 -0.07 -0.06 0.07 0.06 -0.08 0.08 0.09 0.03 -0.02 -0.10 0.01 0.02 -0.00 0.01 0.20 0.12 0.01 0.00 -0.05 -0.05 0.15 0.10 -0.07 0.10 0.09 -0.05 0.16 0.10 -0.08 0.16 0.10 0.20 -0.00 -0.03 0.21 0.01 0.00 -0.17 -0.12 0.14 -0.33 -0.07 0.19 0.01 -0.08 0.05 -0.07 0.06 0.08 -0.01 0.06 0.04 -0.11 0.04 0.04 -0.11 0.03 0.02 -0.12 0.02 0.05 -0.15 -0.00 0.07 0.03 -0.03 -0.03 0.05 -0.03 -0.05 0.03 -0.02 -0.03 0.04 -0.03 -0.01 0.02 -0.00 -0.04 -0.01 -0.06 -0.03 -0.02 0.05 -0.05 -0.30 0.22 -0.05 0.03 -0.11 0.08 0.01 -0.07 0.16 -0.06 0.08 -0.11 -0.09 0.07 -0.10 -0.05 -0.10 -0.01 -0.07 -0.07 -0.03 -0.07 0.10 -0.13 -0.03 -0.06 0.06 0.01 -0.11 0.10 0.02 -0.08 0.09 -0.16 0.09 -0.07 -0.11 -0.01 0.00 0.02 -0.02 0.19 -0.01 -0.01 0.17 0.23 0.11 -0.11 0.49 0.03 -0.20 0.13 0.06 0.02 -0.14 0.07 -0.03 -0.15 0.06 -0.01 -0.10 0.03 0.05 -0.01 -0.01 0.17 -0.03 -0.02 0.19 0.05 0.04 0.10 -0.04 0.08 -0.01 0.08 0.11 -0.05 -0.14 0.18 -0.01 -0.08 -0.05 0.03 -0.03 0.08 -0.01 -0.05 0.02 0.03 -0.05 0.11 0.00 0.06 -0.21 0.04 -0.13 -0.11 -0.05 0.04 -0.09 0.07 -0.08 0.15 0.08 0.01 0.10 -0.05 -0.07 -0.05 0.05 -0.07 -0.06 0.00 0.02 0.18 0.27 -0.03 -0.05 0.04 -0.15 -0.11 -0.02 -0.14 -0.08 -0.02 -0.03 -0.16 0.04 -0.08 -0.14 0.02 0.04 -0.09 0.05 0.01 -0.10 0.01 0.11 -0.11 0.09 0.04 -0.11 0.10 0.08 -0.11 0.08 0.17 0.09 -0.20 0.21 0.08 -0.21 0.15 0.01 -0.16 0.21 -0.09 -0.04 0.26 -0.07 -0.07 0.18 -0.09 -0.01 0.02 -0.02 -0.01 -0.07 -0.05 0.01 0.11 -0.12 -0.04 0.07 0.11 -0.02 -0.03 -0.04 0.00 -0.06 -0.11 0.04 -0.07 0.03 0.03 -0.19 0.04 0.08 0.11 0.22 0.05 -0.02 0.06 -0.21 -0.17 0.12 0.08 -0.12 0.03 -0.05 -0.03 -0.11 0.11 -0.06 -0.06 0.16 -0.07 0.16 0.26 -0.00 -0.12 0.08 0.11 0.21 0.07 0.11 0.19 0.07 -0.13 0.08 0.13 -0.06 0.11 0.09 -0.02 0.06 -0.19 0.02 0.10 -0.08 0.04 -0.00 0.06 -0.01 0.10 0.13 0.03 0.03 -0.06 -0.01 -0.07 -0.21 0.02 -0.11 -0.17 -0.02 -0.12 -0.17 0.10 -0.17 0.01 0.19 -0.15 0.00 0.07 -0.11 0.05 -0.00 -0.05 -0.02 -0.05 -0.01 0.06 -0.03 -0.01 0.06 -0.08 -0.08 -0.15 0.12 -0.09 -0.03 0.14 -0.08 0.00 0.09 -0.06 -0.02 -0.01 0.18 -0.09 -0.03 -0.05 0.01 -0.06 0.03 0.10 -0.08 0.18 0.23 -0.08 0.12 0.15 0.17 -0.04 -0.00 0.17 -0.04 -0.02 0.13 0.46 0.48 0.15 -0.06 -0.05 -0.03 -0.04 -0.02 -0.03 -0.04 -0.03 0.12 0.08 -0.10 0.07 0.04 -0.06 -0.06 0.03 0.08 -0.07 0.01 0.04 -0.04 0.08 -0.08 0.10 0.04 -0.13 -0.08 0.06 -0.03 -0.01 -0.02 0.02 0.04 -0.05 0.03 -0.04 -0.03 -0.03 -0.03 -0.06 -0.06 -0.03 -0.08 -0.02 -0.04 -0.03 -0.05 -0.04 -0.04 -0.03 -0.07 -0.10 -0.09 0.00 -0.09 -0.03 -0.01 -0.01 0.02 -0.10 0.03 -0.05 -0.07 0.09 -0.08 -0.08 -0.00 -0.02 0.33 -0.11 0.01 -0.02 -0.05 0.03 -0.04 -0.11 -0.15 -0.14 0.06 0.10 -0.13 0.02 0.05 0.03 0.17 -0.02 0.02 0.18 -0.05 -0.07 0.14 0.20 0.07 0.22 0.08 0.02 -0.04 -0.04 0.01 -0.07 -0.06 0.16 -0.03 -0.01 0.15 -0.01 -0.03 -0.04 -0.07 -0.10 -0.04 -0.06 -0.08 0.20 -0.08 0.09 0.08 -0.07 0.12 0.16 -0.08 0.07 -0.12 -0.05 0.02 -0.18 -0.04 0.06 -0.06 0.04 0.03 0.09 0.26 0.13 0.07 0.31 0.05 0.09 0.16 0.12 0.01 0.05 -0.06 -0.06 -0.11 -0.21 0.03 0.07 0.20 -0.02 -0.03 -0.05 0.08 0.25 -0.16 0.04 0.15 -0.11 0.12 0.18 -0.10 -0.11 -0.06 0.04 0.12 -0.01 -0.01 -0.15 -0.01 -0.16 0.26 0.09 0.13 0.26 0.04 0.09 -0.11 -0.06 -0.09 -0.09 -0.09 -0.06 0.28 0.09 0.17 -0.15 -0.03 -0.00 0.03 0.02 0.03 0.05 0.09 0.09 -0.16 -0.04 0.03 -0.12 -0.05 0.04 -0.15 -0.00 -0.06 -0.10 0.01 0.01 0.03 0.02 0.03 -0.00 0.04 0.05 -0.03 0.02 0.01 0.04 -0.19 0.14 0.03 -0.18 0.12 0.03 -0.17 0.11 0.01 -0.03 0.05 0.05 -0.02 0.03 0.03 -0.00 0.03 -0.02 0.05 -0.05 0.07 -0.04 -0.21 -0.03 0.05 -0.11 0.06 0.03 0.14 -0.14 0.14 -0.07 -0.11 0.12 0.06 -0.09 0.06 0.00 -0.17 0.18 -0.13 -0.05 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.05 0.04 0.03 -0.08 -0.01 0.11 0.09 0.39 0.13 0.03 0.29 -0.03 -0.16 0.03 0.05 0.04 0.29 -0.01 -0.04 -0.04 -0.01 -0.07 -0.08 0.15 0.06 -0.08 0.14 0.06 -0.07 -0.02 0.02 0.08 -0.01 -0.01 0.04 -0.07 0.06 -0.07 0.14 0.04 -0.12 -0.08 0.05 -0.03 -0.04 -0.16 -0.03 0.00 -0.18 -0.05 -0.07 -0.21 -0.04 -0.08 -0.17 0.02 0.01 -0.09 -0.08 -0.07 -0.14 0.00 -0.03 -0.08 -0.03 -0.03 -0.15 -0.09 0.02 -0.12 0.05 -0.00 -0.11 0.05 -0.05 0.01 -0.05 -0.04 -0.01 -0.02 -0.06 0.02 -0.07 -0.09 -0.00 -0.04 0.12 -0.02 0.04 -0.18 0.02 -0.12 -0.02 -0.01 -0.02 0.07 0.12 0.07 0.00 0.01 0.12 0.00 0.00 0.10 -0.04 -0.04 -0.04 -0.01 -0.02 0.07 0.10 0.00 0.00 0.10 0.02 0.01 -0.00 -0.01 -0.02 0.06 -0.02 -0.02 -0.19 0.01 -0.04 -0.12 -0.00 0.00 -0.03 0.05 -0.02 -0.06 0.06 -0.01 -0.11 0.04 -0.02 0.19 0.42 0.08 0.27 0.51 -0.14 0.11 0.26 0.10 0.03 -0.02 -0.04 -0.03 -0.04 -0.02 0.03 -0.03 -0.05 -0.07 -0.01 -0.03 -0.18 -0.08 -0.04 0.02 -0.09 0.09 -0.08 0.08 -0.12 -0.05 0.08 -0.08 -0.04 0.06 -0.03 -0.03 0.06 -0.08 -0.02 -0.07 -0.01 -0.06 0.22 -0.25 0.32 -0.02 0.28 -0.01 -0.01 0.01 0.01 0.03 0.04 -0.01 0.05 0.06 -0.00 0.04 0.07 -0.01 -0.01 -0.01 -0.03 0.03 0.03 0.01 0.12 -0.11 -0.01 -0.00 -0.05 -0.04 0.01 0.03 -0.03 0.08 -0.02 0.33 0.01 0.24 0.26 -0.00 0.15 0.05 -0.18 -0.01 0.05 -0.23 -0.04 0.19 -0.20 0.04 0.01 0.07 0.08 0.05 0.13 -0.06 -0.04 0.01 0.06 -0.01 -0.05 -0.09 -0.03 -0.02 -0.14 -0.01 -0.10 -0.10 -0.05 -0.00 -0.01 -0.07 -0.02 -0.02 -0.02 -0.02 0.04 -0.07 0.01 -0.06 -0.03 0.03 -0.04 -0.03 0.01 -0.00 -0.02 0.02 -0.03 -0.14 0.08 -0.03 0.03 -0.30 0.34 0.27 0.05 -0.04 -0.00 -0.01 0.01 0.02 -0.00 0.00 -0.03 -0.02 0.07 -0.02 -0.04 0.03 0.00 -0.02 0.04 -0.04 -0.02 0.06 0.02 -0.24 0.23 0.02 -0.19 0.16 0.01 -0.04 -0.05 0.05 -0.13 0.02 0.28 0.12 -0.20 0.16 0.16 -0.24 -0.08 0.14 0.01 -0.21 0.22 0.08 0.08 0.19 -0.11 0.03 0.01 -0.00 0.03 0.03 -0.04 0.02 -0.00 -0.01 0.01 0.04 0.01 0.08 0.05 0.02 -0.01 0.10 0.04 0.05 -0.03 -0.04 0.05 0.01 0.02 0.04 -0.00 -0.02 0.03 -0.03 -0.07 0.11 -0.05 -0.01 0.16 -0.13 0.04 0.09 0.01 -0.04 -0.40 -0.05 0.02 -0.04 -0.03 -0.16 -0.02 -0.01 -0.03 -0.03 0.02 -0.04 -0.10 0.02 -0.00 0.04 0.00 0.24 0.04 0.03 0.23 -0.01 0.10 -0.06 0.03 -0.01 0.24 -0.06 -0.05 -0.08 -0.06 -0.05 -0.04 -0.19 -0.06 0.09 -0.16 -0.03 0.07 -0.03 -0.03 -0.01 -0.01 -0.03 -0.00 -0.04 0.02 -0.04 -0.18 -0.02 -0.04 -0.03 0.01 -0.01 -0.06 -0.05 0.09 -0.07 -0.04 0.08 -0.07 0.00 0.04 0.11 0.22 -0.14 0.18 0.33 -0.29 0.08 0.14 -0.09 -0.03 0.05 0.00 0.04 0.08 0.00 -0.10 0.11 0.02 -0.12 -0.10 -0.03 -0.02 -0.00 0.00 -0.03 -0.02 0.02 -0.02 0.03 -0.00 -0.12 -0.00 -0.13 0.44 0.08 0.08 -0.01 0.07 -0.08 -0.12 -0.05 -0.04 -0.17 -0.03 -0.01 -0.05 -0.04 0.03 -0.05 -0.05 0.01 -0.13 -0.03 -0.08 -0.04 -0.05 0.02 0.36 0.11 0.10 0.39 0.21 0.10 0.04 -0.07 -0.11 0.18 -0.12 -0.09 -0.03 -0.00 0.04 0.10 -0.01 0.14 0.04 -0.03 0.01 -0.06 -0.05 0.01 0.00 -0.04 0.02 -0.09 -0.06 0.10 -0.09 -0.04 0.07 -0.10 -0.04 0.08 0.08 -0.00 -0.11 0.13 0.04 -0.15 0.06 -0.01 -0.09 0.02 0.01 0.02 -0.00 -0.03 -0.02 0.02 -0.01 -0.01 0.06 0.06 0.06 -0.00 0.02 0.01 -0.02 0.01 -0.00 -0.01 0.04 -0.01 0.21 0.04 0.04 -0.17 -0.07 0.13 -0.03 0.00 -0.01 -0.05 0.06 -0.08 -0.19 0.09 0.04 -0.01 -0.02 -0.07 -0.02 -0.03 -0.08 -0.15 0.07 -0.29 0.01 -0.05 -0.13 -0.15 -0.05 0.03 -0.15 -0.06 -0.00 0.08 0.04 -0.01 0.01 0.02 0.00 -0.02 0.06 -0.05 -0.09 0.07 -0.09 0.07 0.02 0.08 0.01 0.09 0.13 0.03 0.04 0.01 -0.16 0.03 0.25 -0.06 0.05 0.13 -0.25 -0.07 0.22 0.17 -0.19 -0.21 0.29 -0.18 -0.20 0.11 -0.13 -0.16 -0.00 0.01 -0.01 0.02 0.02 0.00 -0.01 0.02 0.02 -0.03 -0.03 -0.03 0.00 0.00 -0.00 0.02 0.01 -0.01 0.01 0.01 -0.01 0.73 -0.38 0.13 0.12 -0.19 0.04 0.01 0.03 -0.01 -0.04 -0.03 -0.01 -0.04 -0.02 -0.01 0.03 0.08 0.00 -0.00 0.15 -0.03 -0.03 -0.01 0.02 0.08 0.08 -0.02 0.10 -0.12 -0.10 0.10 -0.08 -0.08 -0.12 0.11 0.10 -0.00 0.22 -0.01 0.00 0.01 -0.02 0.01 -0.06 -0.13 0.00 0.03 0.02 0.09 0.05 0.01 -0.04 0.03 0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.01 -0.01 -0.02 0.01 -0.01 -0.08 0.01 -0.02 -0.09 0.03 -0.01 -0.07 0.01 0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.01 0.02 0.02 -0.01 0.01 0.00 -0.00 -0.00 -0.04 0.02 0.00 0.02 -0.00 0.79 -0.38 -0.04 -0.12 0.06 0.19 0.00 -0.04 0.04 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.04 -0.10 0.06 -0.08 -0.07 -0.12 -0.00 -0.01 -0.00 0.03 -0.06 0.13 -0.04 0.07 0.06 -0.05 0.01 0.02 0.00 0.02 -0.10 0.04 0.12 -0.19 0.00 -0.03 0.02 -0.02 -0.04 -0.00 -0.04 0.00 -0.04 -0.09 -0.01 -0.04 -0.03 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 0.00 -0.00 0.02 0.06 0.01 0.04 0.09 -0.04 0.03 0.04 0.02 -0.06 -0.06 -0.02 -0.04 0.02 0.11 -0.05 -0.10 -0.22 -0.06 -0.09 0.06 -0.06 -0.04 0.04 -0.01 0.08 0.02 -0.04 -0.15 0.02 0.21 -0.31 -0.08 -0.03 0.06 0.13 0.01 0.05 -0.01 0.31 0.20 0.00 0.23 0.14 0.03 0.02 0.15 0.06 0.01 0.15 -0.01 0.36 0.36 0.00 0.04 0.14 0.02 0.05 0.04 0.09 0.04 -0.02 0.01 -0.13 -0.09 -0.08 0.01 -0.05 -0.13 0.01 0.05 0.00 0.01 0.06 0.03 0.05 -0.03 0.04 0.14 0.00 0.04 0.04 -0.02 0.02 -0.07 0.01 -0.01 -0.01 -0.06 0.06 -0.09 -0.03 -0.01 -0.02 -0.05 -0.05 0.03 0.00 -0.13 -0.03 -0.08 -0.05 0.06 -0.00 -0.01 0.05 -0.01 -0.02 0.06 0.03 0.09 0.05 0.01 -0.07 0.09 -0.00 -0.02 0.14 0.03 -0.04 0.10 0.03 -0.03 0.03 -0.30 -0.16 -0.11 0.06 0.23 -0.05 0.01 0.01 -0.15 -0.11 -0.00 -0.11 -0.08 -0.01 0.12 0.23 0.01 0.14 0.21 -0.05 -0.10 -0.08 0.08 0.09 0.19 -0.09 -0.11 0.08 0.15 -0.11 0.08 0.16 -0.15 -0.18 -0.15 -0.07 -0.16 -0.18 -0.03 0.07 -0.01 -0.10 0.13 0.02 0.07 -0.04 0.07 0.29 0.01 0.06 0.04 -0.03 0.03 0.04 -0.01 -0.01 0.02 0.01 -0.03 0.04 0.01 -0.03 -0.10 -0.07 -0.02 -0.23 -0.15 0.06 -0.10 -0.13 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.05 -0.00 -0.02 0.02 -0.08 0.19 0.01 -0.02 0.05 0.02 -0.02 0.02 0.03 -0.00 0.03 -0.02 -0.03 -0.00 -0.02 -0.01 0.01 0.00 -0.04 0.00 -0.00 -0.00 0.05 0.00 0.01 -0.01 0.01 0.04 0.00 0.01 -0.00 0.01 0.02 0.03 -0.01 0.01 -0.01 -0.02 -0.03 -0.06 -0.15 -0.06 0.01 0.05 0.89 -0.09 -0.17 -0.06 -0.03 0.18 -0.02 0.02 -0.02 0.01 0.00 -0.01 -0.04 -0.01 -0.01 0.00 0.03 -0.03 0.03 0.09 -0.12 -0.06 -0.07 0.03 -0.02 -0.02 0.01 -0.02 0.01 0.04 0.01 -0.06 -0.05 -0.02 -0.02 0.00 -0.02 0.04 -0.01 -0.01 0.05 -0.03 -0.02 0.08 -0.09 -0.15 0.02 -0.04 -0.05 0.10 -0.06 0.05 -0.11 0.01 -0.13 0.16 -0.19 -0.15 0.11 -0.24 -0.03 0.11 -0.03 -0.01 0.09 0.00 0.01 0.30 -0.01 -0.03 0.10 -0.05 -0.00 0.06 -0.00 -0.01 -0.01 0.01 0.01 -0.03 -0.01 0.00 -0.02 -0.02 0.05 -0.17 -0.01 0.09 -0.17 0.02 -0.15 0.10 -0.03 0.33 0.02 -0.16 -0.13 0.08 0.06 0.21 -0.14 0.16 0.13 -0.11 0.18 0.26 -0.05 0.16 0.07 -0.05 0.12 0.02 -0.13 0.23 0.07 -0.00 0.13 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.00 -0.01 -0.04 0.01 -0.03 0.03 0.01 0.01 -0.01 -0.00 -0.03 0.01 -0.00 0.05 -0.04 -0.01 0.02 -0.00 0.05 -0.28 0.48 -0.06 0.14 0.13 -0.06 0.08 -0.10 -0.07 0.06 -0.14 -0.05 -0.09 0.03 -0.05 -0.08 0.05 0.02 0.16 0.01 -0.06 -0.07 0.06 0.00 -0.05 -0.02 0.02 0.05 -0.05 0.04 0.04 0.03 0.08 0.06 0.00 -0.05 0.23 0.02 -0.20 0.17 -0.22 0.09 -0.15 0.02 0.07 -0.13 0.03 0.08 -0.16 0.00 0.16 -0.10 0.05 0.09 -0.08 0.08 0.19 0.01 0.01 -0.13 0.07 -0.05 -0.33 0.05 -0.05 -0.09 -0.07 -0.10 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.23 -0.13 -0.13 0.06 -0.30 0.72 -0.00 -0.12 0.16 0.01 -0.01 0.01 0.00 -0.01 0.01 0.02 0.01 -0.02 0.03 0.02 0.09 0.01 -0.01 0.00 -0.01 -0.00 -0.04 -0.00 0.04 -0.05 0.02 0.14 -0.02 -0.01 -0.02 0.01 0.07 0.12 -0.11 0.02 -0.03 0.03 -0.15 -0.11 -0.26 -0.01 0.02 -0.02 -0.26 0.00 0.01 -0.01 0.02 -0.01 -0.02 0.01 -0.00 -0.02 0.03 -0.04 -0.02 -0.00 0.01 0.03 -0.01 0.02 0.07 -0.03 0.06 0.04 0.05 0.01 -0.07 0.04 0.03 -0.14 -0.08 -0.09 -0.14 0.08 -0.04 0.04 0.13 0.22 0.02 -0.05 -0.01 0.07 0.00 0.06 0.06 -0.13 -0.06 0.06 -0.15 0.02 0.16 0.04 -0.26 0.03 0.01 -0.05 -0.03 0.00 -0.03 -0.03 -0.03 -0.06 0.31 -0.13 -0.09 0.29 -0.09 -0.08 0.13 0.21 0.14 0.32 -0.13 -0.11 0.06 -0.02 0.03 0.08 0.08 0.04 -0.14 -0.05 -0.00 -0.15 -0.04 -0.01 0.03 0.03 -0.00 0.05 0.04 0.04 -0.06 -0.03 -0.03 0.18 -0.06 -0.09 -0.02 -0.04 -0.00 0.02 -0.00 0.03 -0.11 0.05 0.06 0.10 0.15 0.02 0.06 0.07 -0.01 -0.18 -0.09 0.19 0.04 -0.01 0.02 0.01 -0.00 -0.00 0.01 0.01 0.01 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.04 -0.04 0.01 -0.01 -0.00 -0.01 0.06 0.04 0.03 -0.02 -0.03 -0.03 0.17 0.07 -0.01 -0.02 0.00 0.00 -0.02 -0.00 0.00 0.05 -0.05 -0.01 0.08 -0.06 0.03 0.02 0.05 0.04 0.15 0.17 -0.01 -0.02 0.02 -0.00 0.02 0.01 -0.01 -0.01 -0.00 -0.02 -0.07 0.05 -0.03 0.15 0.01 -0.05 0.15 -0.02 -0.12 -0.14 -0.14 0.05 -0.20 -0.21 -0.07 -0.16 -0.09 -0.03 0.02 0.01 0.11 0.04 -0.14 -0.12 -0.19 0.06 0.12 -0.05 0.16 0.50 0.33 -0.32 0.12 -0.07 0.18 0.01 -0.00 -0.00 0.01 0.02 0.01 0.02 -0.01 -0.01 -0.01 -0.03 -0.01 -0.01 0.03 -0.01 -0.02 -0.01 0.01 -0.01 0.05 0.00 -0.00 0.01 0.00 -0.04 0.00 0.03 -0.00 0.05 -0.02 0.01 -0.00 0.03 0.04 -0.01 0.00 -0.02 0.02 0.02 -0.02 0.01 0.01 -0.05 -0.12 -0.02 0.01 -0.06 -0.15 -0.01 -0.01 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 0.05 0.01 0.01 0.03 -0.01 -0.05 -0.05 -0.04 0.07 -0.07 -0.07 -0.04 -0.05 -0.02 -0.04 0.00 -0.02 -0.31 -0.03 0.27 0.17 0.31 0.03 0.11 0.02 -0.01 -0.41 -0.40 0.51 0.12 -0.03 -0.02 0.01 0.01 -0.00 -0.02 0.02 0.02 0.02 0.00 -0.02 0.01 -0.02 0.03 0.03 0.04 -0.03 0.06 0.05 -0.02 0.09 -0.05 -0.06 0.03 0.06 0.04 0.07 -0.03 -0.03 0.00 -0.03 0.05 -0.03 -0.09 -0.05 0.16 -0.12 -0.20 -0.04 0.00 0.01 -0.03 -0.03 -0.03 0.48 0.37 0.67 -0.06 0.00 0.02 -0.01 0.00 -0.00 0.00 0.07 0.02 0.02 0.01 -0.00 -0.03 -0.02 0.03 0.01 -0.01 -0.00 -0.03 0.00 -0.02 0.00 0.01 0.01 -0.03 0.02 0.02 0.01 0.01 -0.00 -0.04 0.02 -0.00 -0.09 0.06 -0.01 0.02 -0.01 0.11 0.00 -0.01 -0.01 -0.03 -0.02 -0.01 0.02 -0.01 -0.03 0.02 0.03 0.03 -0.10 0.11 0.14 0.09 -0.06 -0.10 -0.02 -0.16 0.10 0.05 0.24 -0.16 0.02 0.18 -0.11 0.07 0.27 -0.16 0.03 -0.02 0.02 0.08 -0.02 -0.08 0.00 -0.05 0.13 -0.07 -0.05 0.06 -0.06 0.03 0.13 0.11 -0.08 -0.04 0.13 -0.12 -0.04 -0.36 -0.43 -0.28 0.04 -0.03 0.08 -0.03 0.01 0.00 -0.01 0.10 0.04 -0.03 -0.01 -0.00 -0.11 -0.00 -0.00 0.01 -0.03 -0.00 -0.07 -0.00 -0.04 0.01 0.02 0.01 -0.04 0.05 0.04 0.01 0.03 -0.02 -0.00 0.00 -0.02 0.03 -0.03 0.01 -0.05 -0.01 -0.07 -0.03 0.00 -0.00 0.13 0.17 -0.21 -0.03 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.03 -0.00 -0.01 0.01 -0.02 0.01 -0.00 -0.01 0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 -0.00 0.02 0.19 0.23 0.19 0.51 -0.23 -0.16 -0.01 -0.14 0.16 0.01 0.02 0.01 -0.03 0.01 0.03 -0.02 0.02 0.03 -0.03 0.01 -0.15 -0.07 -0.04 -0.11 0.03 0.02 0.01 -0.03 0.01 -0.01 0.07 0.47 0.19 0.01 -0.01 -0.02 -0.26 -0.17 0.14 0.02 -0.01 0.00 -0.19 0.02 -0.13 -0.01 0.00 -0.00 -0.01 0.03 0.02 0.02 0.01 -0.03 0.00 -0.01 0.00 -0.01 0.02 -0.04 0.00 0.01 -0.02 0.00 -0.00 0.00 -0.04 -0.04 0.05 -0.00 -0.01 0.01 0.04 -0.01 -0.02 -0.16 -0.11 0.03 -0.08 0.13 -0.10 0.08 -0.03 0.04 0.24 -0.03 -0.00 0.28 -0.12 0.01 0.22 0.06 -0.06 -0.02 0.03 -0.01 -0.28 0.17 0.02 0.00 -0.07 0.12 -0.02 -0.02 0.04 -0.13 0.00 0.13 -0.15 0.08 0.03 -0.13 0.07 0.06 -0.17 -0.10 -0.23 -0.17 0.04 -0.03 0.05 -0.01 0.00 -0.00 -0.23 -0.28 0.03 0.02 0.00 0.28 -0.04 0.04 0.02 -0.01 -0.01 -0.05 0.12 0.13 -0.01 -0.00 -0.00 0.06 0.01 -0.00 0.05 0.00 -0.02 0.01 0.00 -0.01 0.06 0.10 -0.22 -0.06 -0.08 -0.03 0.00 -0.02 0.02 0.00 -0.11 0.15 -0.03 0.03 0.05 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 0.02 -0.00 -0.00 0.02 -0.01 -0.00 -0.15 -0.35 -0.27 0.22 -0.03 -0.29 0.01 0.11 -0.08 0.00 -0.00 0.00 -0.03 0.01 0.03 -0.02 0.01 -0.00 0.02 -0.04 0.17 0.00 0.04 -0.03 -0.12 -0.04 -0.08 -0.02 -0.02 0.03 0.01 0.14 0.26 0.04 0.01 0.02 -0.16 0.40 -0.30 -0.01 0.02 0.00 0.11 -0.11 -0.10 0.01 -0.00 -0.00 -0.03 -0.19 -0.12 -0.02 -0.05 0.17 -0.00 -0.00 0.00 0.09 0.01 -0.10 -0.07 -0.09 -0.02 -0.00 0.00 -0.00 0.09 -0.09 0.16 -0.02 0.15 0.02 -0.02 0.01 0.00 0.01 0.02 -0.00 0.01 -0.02 0.00 -0.02 0.00 0.01 0.01 0.01 -0.01 0.02 0.02 0.02 0.03 -0.03 -0.02 0.14 0.21 0.18 -0.08 -0.02 0.17 0.01 0.08 -0.16 0.00 -0.02 -0.00 -0.07 0.01 0.08 0.01 -0.00 0.02 0.02 -0.05 -0.09 0.03 0.14 -0.05 -0.01 -0.08 -0.15 -0.00 0.01 -0.02 -0.01 -0.05 -0.04 -0.02 -0.01 -0.01 0.00 -0.22 0.17 -0.00 0.01 -0.01 0.12 -0.06 -0.01 0.01 0.01 -0.00 -0.05 -0.31 -0.19 0.03 -0.08 0.28 -0.00 -0.00 0.01 0.22 0.03 -0.24 -0.17 -0.18 -0.10 -0.01 0.01 -0.01 0.16 -0.19 0.32 -0.07 0.28 0.06 0.00 0.01 0.00 0.02 0.02 -0.01 0.02 -0.01 0.01 -0.02 -0.01 -0.00 -0.03 0.01 0.01 -0.04 0.01 0.01 -0.02 -0.02 0.03 -0.04 -0.09 -0.07 -0.06 0.11 -0.18 -0.06 -0.23 0.44 0.01 -0.00 -0.00 -0.05 -0.03 0.01 0.01 -0.01 -0.00 0.02 -0.01 0.08 0.03 0.09 -0.01 -0.01 -0.05 -0.09 0.01 -0.01 0.02 0.01 -0.03 -0.14 -0.01 0.01 0.01 0.10 0.05 -0.04 -0.00 -0.01 -0.01 -0.38 0.21 -0.02 -0.01 -0.03 -0.00 0.11 0.19 0.11 0.10 0.04 -0.21 -0.01 -0.01 0.02 0.17 0.11 -0.34 -0.14 -0.19 -0.04 0.01 0.03 -0.01 -0.02 -0.15 0.24 -0.07 0.06 0.08 -0.03 -0.00 -0.01 0.01 0.04 -0.02 0.00 -0.04 0.02 -0.02 0.02 0.04 0.03 -0.01 -0.04 0.10 0.03 -0.01 0.13 -0.16 -0.05 -0.02 -0.01 -0.02 0.04 -0.05 0.05 0.01 0.03 -0.06 0.00 -0.06 0.01 -0.28 0.12 0.38 -0.03 0.01 0.00 -0.02 -0.01 -0.02 0.06 0.54 -0.29 -0.03 0.03 0.05 -0.00 0.00 -0.01 0.00 0.02 0.07 0.01 0.00 0.00 -0.04 0.04 -0.02 0.00 -0.00 0.01 0.05 -0.01 0.05 -0.00 -0.01 -0.01 0.06 0.21 0.12 -0.03 0.04 -0.19 0.01 0.01 -0.02 0.11 -0.18 0.19 -0.07 0.11 -0.24 0.02 -0.00 0.01 -0.07 0.01 -0.02 -0.02 -0.11 0.05 0.06 -0.09 -0.04 0.01 -0.03 0.12 -0.10 0.06 0.05 0.14 0.01 -0.05 -0.12 0.02 -0.12 -0.16 0.03 -0.15 -0.10 -0.05 -0.05 0.02 -0.00 0.01 -0.03 0.07 -0.10 -0.03 -0.12 0.23 0.00 -0.02 -0.01 -0.01 0.13 0.16 0.01 -0.00 0.01 0.02 -0.02 0.06 0.06 0.21 -0.05 -0.04 -0.03 -0.04 0.02 -0.00 0.01 0.02 -0.01 -0.12 -0.01 0.00 -0.00 0.10 -0.04 0.03 -0.00 0.00 -0.02 -0.21 0.09 -0.06 0.00 0.01 0.00 -0.06 -0.22 -0.13 0.11 -0.04 0.18 0.01 0.01 -0.01 0.03 -0.25 0.42 0.00 0.18 -0.16 -0.02 -0.01 -0.01 0.30 -0.02 0.06 -0.07 0.22 0.05 -0.07 -0.03 0.12 0.14 -0.08 -0.01 -0.09 -0.11 -0.07 -0.12 0.12 -0.02 0.14 0.11 0.04 0.17 0.09 0.10 0.14 0.17 -0.13 0.01 -0.03 -0.02 0.00 0.06 -0.12 -0.06 -0.25 0.21 -0.02 -0.02 0.01 0.12 0.07 0.00 -0.00 -0.00 -0.01 0.04 -0.08 0.05 -0.02 -0.13 0.10 -0.10 -0.03 -0.04 0.02 -0.00 0.01 0.02 0.01 -0.12 -0.00 0.01 0.00 0.07 0.01 -0.00 -0.01 0.01 -0.02 -0.31 0.15 -0.07 -0.00 0.00 0.00 -0.04 -0.16 -0.10 0.16 -0.02 0.12 -0.00 0.02 -0.01 -0.07 -0.18 0.38 0.06 0.17 -0.05 -0.02 -0.02 -0.00 0.28 0.02 0.00 -0.05 0.18 0.03 0.02 0.06 -0.01 -0.07 0.03 -0.09 0.12 0.04 -0.00 -0.04 -0.06 0.02 -0.01 -0.05 0.08 -0.01 -0.02 0.07 0.01 -0.10 0.14 0.00 -0.02 -0.01 -0.07 0.09 -0.12 -0.03 -0.18 0.23 0.00 -0.01 -0.00 -0.09 0.01 0.08 0.00 -0.00 -0.00 0.00 0.00 0.04 0.02 0.17 -0.08 -0.01 -0.01 -0.01 -0.00 0.00 0.02 -0.01 -0.03 -0.11 -0.01 0.00 -0.00 0.07 -0.01 0.01 0.01 -0.00 -0.02 -0.24 0.08 -0.12 0.00 0.02 0.01 -0.10 -0.29 -0.18 0.11 -0.05 0.26 0.02 0.01 -0.01 -0.23 -0.09 0.36 0.16 0.32 -0.07 -0.03 -0.03 0.00 0.27 0.09 -0.11 -0.01 0.16 -0.02 -0.04 -0.02 -0.03 0.02 0.05 -0.02 -0.03 -0.04 0.03 0.01 0.03 0.04 0.03 -0.04 -0.06 0.07 -0.05 -0.03 0.03 -0.02 -0.09 0.00 0.06 0.03 -0.07 0.12 -0.14 0.03 0.32 0.59 0.01 0.01 0.01 -0.02 -0.03 -0.02 -0.02 0.01 0.00 -0.03 0.04 -0.03 -0.04 -0.05 -0.04 0.02 0.05 0.09 0.02 0.01 0.02 -0.01 -0.10 0.02 0.00 -0.00 -0.00 0.01 -0.05 0.03 -0.00 -0.01 -0.03 -0.03 -0.20 -0.35 0.02 0.02 0.01 -0.13 -0.16 -0.08 -0.26 -0.05 0.19 -0.01 -0.01 -0.00 -0.07 0.08 -0.10 0.05 -0.01 0.07 0.00 -0.01 0.01 -0.20 0.03 -0.09 0.11 -0.10 -0.11 -0.07 -0.01 -0.09 -0.00 0.12 -0.03 -0.02 -0.07 0.07 0.02 0.02 0.09 0.06 -0.11 -0.11 0.10 -0.18 -0.05 -0.01 0.03 -0.16 0.01 -0.04 -0.03 0.10 -0.08 0.04 -0.05 -0.36 -0.28 0.01 0.04 0.01 0.18 -0.01 -0.16 -0.04 0.03 0.01 -0.04 0.06 0.07 -0.07 -0.33 0.11 -0.04 -0.02 -0.07 -0.00 -0.00 -0.01 0.01 0.08 0.04 0.01 0.01 -0.00 0.02 0.04 -0.03 0.01 0.01 0.01 -0.15 0.24 0.25 -0.02 -0.01 0.00 0.07 0.01 0.00 0.29 0.02 -0.06 0.00 -0.00 0.00 -0.12 0.02 0.08 0.08 0.03 0.09 -0.02 -0.01 -0.01 0.29 -0.02 0.06 -0.10 0.17 0.08 -0.00 0.00 -0.01 -0.02 0.00 -0.02 0.02 0.01 -0.00 -0.00 -0.01 0.01 0.01 -0.02 0.02 -0.01 -0.07 0.04 -0.06 0.09 -0.03 0.01 0.04 0.03 -0.02 0.00 0.03 0.04 0.33 0.24 -0.01 0.01 -0.02 0.24 0.15 -0.03 -0.00 0.01 0.01 -0.01 0.02 -0.04 0.00 -0.21 0.16 0.04 -0.04 -0.11 0.00 0.01 -0.00 -0.01 -0.04 0.06 0.00 -0.01 -0.00 -0.07 -0.01 0.01 -0.01 -0.01 0.00 0.14 -0.16 -0.10 0.01 -0.03 -0.01 0.07 0.24 0.15 -0.14 0.02 -0.21 -0.00 0.02 0.01 0.19 -0.26 0.31 -0.11 -0.02 -0.13 -0.01 0.01 -0.01 0.29 -0.07 0.16 -0.18 0.13 0.18 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.02 0.01 0.00 -0.01 -0.00 0.01 0.01 -0.02 0.00 -0.02 -0.07 0.01 -0.06 0.08 -0.05 -0.03 -0.03 -0.03 0.03 0.00 -0.05 -0.02 -0.18 -0.08 -0.01 -0.00 -0.02 0.21 0.23 0.09 -0.00 -0.00 -0.01 -0.05 0.11 0.01 0.00 -0.10 0.08 0.10 0.06 0.10 -0.00 -0.00 0.01 0.01 0.06 -0.08 0.00 0.00 0.00 0.09 0.00 -0.00 0.01 0.00 -0.00 -0.11 0.07 0.01 -0.00 0.02 0.00 -0.10 -0.16 -0.10 0.05 -0.01 0.14 -0.02 0.02 -0.01 0.42 -0.33 0.20 -0.21 -0.29 -0.04 0.02 0.01 0.01 -0.38 -0.01 -0.04 0.16 -0.16 -0.15 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 -0.00 -0.00 -0.02 0.09 0.05 -0.22 0.14 0.04 -0.05 -0.29 -0.08 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.04 -0.26 -0.00 -0.02 0.01 0.07 0.02 0.02 0.05 0.01 -0.02 -0.04 -0.42 0.48 0.02 -0.02 0.01 -0.44 0.10 -0.05 -0.00 0.02 0.02 -0.17 -0.06 -0.27 -0.01 0.00 -0.00 -0.02 0.01 0.01 0.13 0.02 -0.02 -0.00 0.00 0.00 0.03 -0.02 0.01 -0.02 -0.02 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.02 -0.01 -0.06 -0.16 0.07 -0.04 0.09 -0.02 -0.12 -0.05 -0.06 0.02 0.01 -0.07 -0.00 -0.04 -0.09 0.01 -0.01 -0.01 0.02 0.00 0.00 -0.02 -0.02 -0.00 -0.24 0.44 -0.17 0.04 0.01 0.05 0.54 0.09 0.10 -0.01 -0.00 0.01 0.00 0.04 -0.02 0.01 -0.01 0.01 0.15 0.02 -0.02 0.00 0.00 0.01 -0.00 -0.05 -0.09 0.01 0.01 -0.01 -0.04 -0.04 -0.02 0.01 -0.01 0.04 0.00 -0.02 0.03 -0.06 0.12 -0.16 -0.07 0.26 -0.33 -0.01 -0.01 -0.01 0.05 -0.03 0.03 -0.14 -0.06 0.15 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.01 0.01 -0.01 0.02 -0.00 -0.02 -0.02 -0.02 0.01 -0.10 0.21 0.02 0.19 0.37 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.01 -0.00 -0.03 0.06 -0.09 0.00 0.00 0.01 0.11 0.06 0.10 0.01 -0.00 -0.03 -0.00 -0.06 0.20 0.01 -0.01 0.01 -0.29 0.12 -0.07 -0.01 -0.02 -0.05 0.07 0.36 0.63 -0.00 0.01 0.01 -0.02 -0.13 -0.08 0.05 -0.02 0.09 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.01 0.05 -0.06 0.00 -0.01 -0.00 -0.04 -0.02 0.01 0.02 0.02 -0.03 0.07 -0.08 0.01 -0.11 0.22 -0.17 -0.22 -0.19 0.04 0.24 -0.09 -0.10 0.05 0.13 0.26 -0.03 0.22 0.15 0.03 0.19 0.19 -0.02 -0.01 -0.01 -0.00 0.00 0.01 0.01 -0.04 -0.04 -0.01 -0.01 -0.01 0.06 0.05 0.01 0.01 -0.00 -0.00 0.09 -0.19 -0.09 0.03 -0.06 0.11 -0.09 -0.03 -0.06 0.02 -0.00 0.01 0.03 0.05 -0.16 -0.00 0.00 0.01 -0.09 0.04 -0.02 0.01 -0.00 0.00 -0.01 0.01 0.01 0.00 0.01 0.00 -0.02 -0.03 -0.02 0.00 -0.00 0.03 -0.01 -0.01 0.03 0.07 0.04 -0.13 -0.17 0.27 -0.47 0.02 -0.00 0.01 -0.09 0.05 -0.08 0.01 -0.10 0.02 0.01 -0.02 0.00 -0.01 0.02 -0.02 -0.02 -0.02 0.00 0.02 -0.01 -0.01 0.00 0.03 0.01 -0.01 -0.03 0.08 0.06 -0.07 0.10 -0.08 -0.03 -0.04 -0.00 0.00 -0.00 0.01 0.04 0.01 0.00 -0.01 0.01 -0.16 -0.13 -0.02 -0.00 -0.01 0.01 -0.13 0.21 -0.26 -0.02 0.12 -0.13 0.31 0.06 0.09 0.00 -0.00 0.01 0.01 0.06 -0.17 0.01 -0.01 0.01 -0.06 0.07 -0.04 -0.00 -0.00 0.00 0.01 -0.02 -0.01 -0.00 -0.01 -0.00 0.01 0.02 0.02 0.05 0.01 -0.03 0.01 0.03 -0.04 -0.03 -0.10 0.19 0.17 -0.39 0.57 -0.02 0.01 -0.02 0.11 -0.07 0.11 -0.03 0.13 -0.02 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.02 0.02 -0.03 -0.08 0.06 -0.01 0.04 0.05 0.07 -0.00 0.02 0.08 -0.04 -0.04 -0.01 -0.01 0.07 0.00 -0.01 0.00 -0.04 -0.01 0.02 0.00 -0.02 -0.01 -0.07 0.20 0.35 0.01 0.07 -0.04 0.06 -0.06 -0.12 -0.02 0.01 -0.03 -0.04 -0.16 0.65 -0.02 0.01 -0.01 0.47 -0.18 0.11 -0.00 0.00 -0.01 -0.00 0.03 0.04 -0.00 -0.00 0.00 0.01 0.01 0.01 0.01 0.00 -0.02 0.00 0.01 -0.01 -0.01 -0.02 0.04 0.05 -0.10 0.15 -0.00 0.00 0.00 0.02 0.02 -0.01 0.03 0.03 -0.04 -0.01 0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.07 0.23 -0.17 0.07 -0.12 0.04 -0.00 -0.01 -0.01 0.03 -0.01 -0.02 -0.00 0.01 -0.01 -0.00 0.01 0.00 -0.03 -0.09 -0.09 0.01 -0.01 -0.03 0.05 -0.09 0.02 -0.02 -0.09 0.02 -0.14 0.33 0.73 -0.01 0.00 -0.01 -0.01 -0.02 0.12 -0.01 0.00 -0.00 0.17 -0.05 0.03 -0.00 -0.00 0.00 0.01 -0.03 -0.03 0.00 0.00 -0.01 -0.03 -0.01 -0.01 0.08 0.00 0.01 0.00 0.01 0.00 0.02 -0.03 0.05 -0.03 0.01 -0.05 0.01 -0.00 -0.04 0.01 -0.17 0.21 -0.16 0.01 0.16 0.01 -0.01 0.02 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.08 -0.11 -0.05 -0.19 0.31 -0.25 0.07 0.07 0.06 -0.04 0.02 0.02 0.00 0.03 -0.01 -0.01 -0.03 -0.01 0.24 0.43 0.33 0.01 -0.01 -0.02 -0.01 0.11 0.30 0.03 0.15 -0.04 -0.05 0.10 0.23 0.01 -0.00 0.00 0.00 -0.00 -0.08 0.00 -0.01 -0.01 -0.20 -0.00 -0.00 -0.01 -0.00 0.00 0.02 -0.05 -0.05 -0.01 -0.00 -0.00 0.01 0.02 0.01 0.12 0.01 -0.03 0.00 -0.02 -0.01 -0.19 0.16 -0.15 0.14 -0.03 0.20 -0.00 -0.00 -0.01 0.05 -0.05 0.06 -0.01 0.06 -0.01 -0.01 0.01 -0.03 0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.01 0.02 -0.00 -0.03 -0.13 0.05 0.04 -0.04 0.18 0.13 0.13 0.11 -0.07 0.03 0.04 -0.00 -0.03 -0.02 0.01 0.01 0.00 -0.18 -0.27 -0.18 0.00 -0.01 -0.03 -0.06 0.26 0.64 0.00 -0.01 0.01 0.02 0.01 0.02 0.01 -0.00 0.01 0.01 0.00 -0.16 0.01 -0.02 -0.03 -0.41 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.04 0.00 0.00 -0.00 -0.03 -0.02 -0.01 -0.00 -0.00 0.02 0.00 0.01 0.00 0.09 -0.08 0.09 -0.06 -0.01 -0.07 0.01 0.00 -0.00 -0.03 -0.01 0.00 -0.09 -0.10 0.11 0.12 -0.14 0.39 -0.04 0.07 -0.08 0.01 0.03 -0.03 -0.02 0.01 -0.02 -0.01 -0.06 -0.11 -0.11 0.01 -0.18 0.06 -0.09 -0.09 0.03 0.03 0.03 0.01 -0.00 0.00 0.02 0.17 0.05 0.03 0.02 0.01 -0.15 -0.25 -0.18 -0.02 0.01 0.01 -0.06 0.09 0.14 0.01 -0.03 0.01 -0.01 0.03 0.03 0.00 0.00 -0.00 -0.01 -0.02 0.06 -0.00 -0.00 -0.01 0.01 -0.03 0.01 -0.03 -0.01 0.00 0.11 -0.14 -0.08 -0.03 0.00 0.01 0.04 0.02 0.00 0.61 0.05 -0.10 -0.00 0.02 0.01 0.09 -0.04 -0.00 -0.08 0.04 -0.12 0.00 -0.01 0.01 -0.06 0.01 -0.02 0.13 0.11 -0.17 -0.04 0.03 -0.11 0.01 -0.02 0.02 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.02 0.03 0.04 -0.00 0.07 0.02 -0.03 0.08 -0.01 0.00 -0.00 0.01 -0.00 -0.01 0.01 0.24 0.10 -0.01 0.00 -0.00 -0.01 -0.02 -0.01 0.01 -0.01 -0.00 -0.01 0.03 -0.03 -0.01 -0.03 0.01 0.03 0.00 0.01 -0.00 -0.00 0.01 0.00 0.03 -0.06 -0.00 -0.00 -0.00 0.02 -0.00 0.00 -0.03 -0.01 0.00 0.13 -0.17 -0.11 -0.04 -0.00 0.01 0.08 0.03 0.01 0.75 0.07 -0.13 -0.00 -0.01 0.01 0.04 -0.00 -0.02 -0.03 0.08 -0.11 -0.01 -0.01 0.02 -0.06 0.02 -0.04 0.25 0.22 -0.31 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.02 -0.00 0.04 -0.01 0.02 -0.04 -0.01 -0.02 -0.01 0.02 -0.01 -0.00 0.01 0.12 0.07 -0.00 -0.00 0.00 0.02 0.03 0.02 -0.00 0.01 0.01 0.05 -0.12 -0.06 -0.00 0.02 -0.02 -0.03 -0.09 -0.19 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.06 -0.01 0.01 -0.01 -0.01 -0.00 0.05 -0.05 -0.02 -0.00 0.02 -0.01 -0.11 -0.12 -0.08 0.43 0.03 0.06 0.00 0.00 -0.01 -0.03 0.01 0.01 0.05 -0.08 0.13 0.03 0.01 -0.01 -0.12 0.06 -0.10 -0.40 -0.44 0.51 0.26 0.61 0.11 0.00 -0.07 0.02 -0.14 -0.17 0.01 0.01 -0.05 -0.02 -0.01 -0.09 -0.12 -0.15 -0.20 -0.03 0.05 -0.14 0.39 -0.00 0.01 0.01 -0.06 0.02 0.01 -0.01 0.09 0.13 0.00 0.01 -0.02 0.12 0.19 0.10 -0.01 0.03 0.01 0.01 -0.07 -0.02 0.01 -0.01 0.01 -0.07 0.03 0.01 -0.01 -0.01 -0.00 0.03 -0.03 0.02 -0.00 0.00 0.00 -0.03 -0.00 -0.01 -0.01 0.00 -0.01 0.06 -0.03 0.02 -0.01 0.01 -0.00 -0.03 -0.04 -0.03 0.23 0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.03 0.06 0.04 -0.04 0.09 0.01 0.00 -0.00 -0.04 0.01 -0.02 -0.12 -0.11 0.14 0.17 -0.06 -0.09 -0.01 0.01 -0.00 -0.02 -0.01 0.00 -0.08 0.04 0.04 0.03 0.00 0.01 -0.28 -0.36 -0.18 -0.33 0.56 0.16 -0.02 -0.02 -0.02 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.02 -0.02 0.01 -0.22 -0.25 -0.10 0.02 0.02 0.00 0.08 -0.15 -0.18 0.06 0.14 -0.02 -0.14 0.04 0.09 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 0.00 0.06 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.04 -0.05 0.05 -0.04 -0.01 -0.05 0.00 -0.00 0.00 -0.01 -0.01 0.01 0.00 0.01 -0.00 0.16 -0.09 -0.06 -0.01 0.01 -0.00 -0.02 -0.00 0.00 -0.07 0.04 0.03 0.01 0.02 0.00 0.01 0.30 -0.35 0.24 -0.42 0.44 0.01 0.02 0.01 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.02 0.01 -0.02 0.24 0.34 0.17 -0.01 -0.02 0.01 -0.08 0.15 0.09 -0.04 -0.13 0.05 0.11 -0.06 -0.12 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.04 0.01 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.06 0.07 -0.09 0.04 0.00 0.04 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.05 0.02 -0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.05 0.07 -0.46 0.62 0.06 -0.13 0.47 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.02 -0.01 0.00 -0.02 0.09 0.16 0.10 0.00 0.02 -0.02 0.10 -0.17 -0.05 0.00 -0.04 0.04 -0.11 0.09 0.17 0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.00 0.00 0.00 0.03 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.01 0.00 -0.04 0.05 -0.06 0.01 0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.02 0.02 -0.00 0.02 -0.00 -0.17 0.01 0.05 0.01 -0.00 -0.00 0.02 0.01 -0.01 0.04 -0.01 -0.01 0.05 -0.00 -0.02 -0.30 -0.13 -0.59 -0.06 0.16 0.67 -0.01 -0.01 -0.01 0.03 -0.01 -0.00 0.00 0.02 0.00 0.00 -0.01 -0.01 0.01 0.07 0.07 0.01 0.00 0.01 -0.01 0.02 -0.09 0.03 0.04 0.03 -0.07 -0.03 -0.04 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.03 0.01 0.03 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.01 0.01 0.05 0.26 0.18 -0.47 0.24 0.05 0.02 0.10 -0.05 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.00 0.00 -0.04 0.06 -0.05 0.00 -0.00 0.00 -0.09 -0.01 -0.00 0.02 -0.05 -0.02 0.13 0.58 0.23 -0.01 -0.03 0.01 0.16 0.25 -0.24 0.00 -0.01 0.00 -0.10 0.05 -0.01 0.00 0.00 0.01 -0.00 -0.05 -0.03 -0.01 0.02 -0.06 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.01 -0.01 0.02 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.03 0.01 0.02 -0.02 -0.04 0.06 0.30 0.20 0.21 -0.10 -0.04 -0.02 -0.09 0.05 0.01 0.00 -0.01 -0.10 0.01 0.07 0.02 -0.01 0.00 -0.09 0.19 -0.10 0.01 -0.06 0.07 -0.23 -0.04 -0.00 -0.01 0.02 0.01 -0.05 -0.22 -0.10 -0.01 -0.04 0.00 0.16 0.31 -0.28 -0.00 0.01 -0.01 0.08 -0.02 0.03 -0.00 -0.01 -0.03 0.02 0.23 0.14 0.02 -0.10 0.31 0.00 0.00 -0.00 -0.04 0.01 0.02 -0.02 -0.04 -0.01 0.02 -0.02 0.00 -0.23 0.06 -0.14 -0.12 0.31 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 -0.01 -0.00 -0.00 0.01 -0.06 -0.26 -0.18 -0.23 0.11 0.04 -0.01 -0.06 0.04 -0.00 -0.00 0.01 0.08 -0.01 -0.06 -0.00 0.00 -0.00 0.02 -0.02 0.02 -0.01 0.05 -0.05 0.05 0.00 -0.00 0.01 -0.02 -0.01 0.06 0.26 0.10 0.01 0.03 -0.00 -0.14 -0.27 0.25 -0.00 0.00 -0.01 0.05 -0.02 0.01 -0.00 -0.01 -0.04 0.02 0.33 0.21 0.05 -0.15 0.46 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.02 0.00 -0.21 0.06 -0.13 -0.10 0.30 0.11 -0.00 -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 0.01 -0.02 -0.02 0.07 0.02 0.11 0.07 0.06 -0.03 -0.01 0.00 -0.00 -0.00 -0.03 -0.02 0.05 0.61 -0.08 -0.46 -0.00 0.00 -0.00 0.02 -0.04 0.01 -0.10 0.37 -0.43 0.03 0.01 0.00 -0.00 0.01 0.00 -0.02 -0.07 -0.03 -0.01 -0.01 0.00 0.06 0.11 -0.10 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 -0.01 0.02 -0.01 -0.00 0.01 0.08 -0.02 -0.03 0.03 0.07 -0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.02 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.10 -0.01 -0.05 0.08 0.06 0.04 0.16 0.11 0.00 -0.00 -0.00 -0.03 -0.14 0.09 0.00 0.00 -0.01 -0.08 0.01 0.06 -0.04 0.02 -0.01 0.16 -0.37 0.16 0.02 -0.04 0.05 0.43 0.06 -0.01 -0.00 -0.00 0.00 0.00 0.02 -0.00 -0.01 -0.02 0.00 0.10 0.15 -0.15 -0.01 0.01 -0.01 0.15 -0.06 0.03 -0.01 -0.01 -0.03 -0.00 0.23 0.14 0.08 -0.10 0.36 -0.01 -0.00 -0.00 0.05 -0.02 -0.02 0.04 0.04 0.04 -0.02 0.02 0.00 0.22 -0.06 0.13 0.11 -0.30 -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 0.01 -0.01 -0.00 -0.01 0.07 -0.00 -0.04 0.05 0.03 0.02 0.05 0.04 0.06 -0.02 -0.02 0.07 0.33 -0.19 0.00 0.00 -0.01 -0.07 0.00 0.05 -0.03 0.02 -0.01 0.14 -0.32 0.16 0.01 -0.03 0.04 0.40 0.05 0.00 -0.00 0.01 0.00 -0.02 -0.10 -0.01 -0.00 -0.00 -0.00 0.02 0.05 -0.05 0.02 -0.03 0.02 -0.35 0.16 -0.06 0.00 -0.00 0.01 0.01 -0.06 -0.04 -0.05 0.02 -0.12 -0.01 -0.00 -0.00 0.13 -0.04 -0.05 0.11 0.09 0.08 0.02 -0.02 -0.00 -0.23 0.07 -0.15 -0.12 0.38 0.14 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 -0.04 0.02 0.02 -0.03 -0.04 -0.01 -0.03 -0.02 0.02 -0.01 -0.00 0.02 0.11 -0.07 0.00 0.00 -0.00 -0.05 -0.00 0.02 0.02 -0.01 0.00 -0.08 0.18 -0.08 0.00 -0.03 0.03 -0.22 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.00 0.00 0.00 0.00 -0.02 -0.03 0.03 0.01 -0.01 0.00 -0.12 0.06 -0.02 -0.00 -0.00 -0.01 -0.01 0.09 0.05 0.03 -0.04 0.15 -0.06 -0.01 -0.00 0.53 -0.15 -0.21 0.41 0.44 0.24 -0.01 0.01 -0.00 0.12 -0.02 0.05 0.02 -0.15 -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 0.05 0.01 -0.03 0.04 0.03 0.00 0.01 0.01 -0.04 0.02 0.01 -0.10 -0.45 0.24 0.00 -0.00 -0.00 -0.03 -0.00 0.02 -0.01 0.00 -0.00 0.04 -0.09 0.04 0.01 -0.01 0.02 0.12 0.02 0.01 -0.00 -0.01 -0.00 0.02 0.09 -0.00 -0.00 -0.00 -0.00 0.02 0.00 -0.00 -0.02 0.04 -0.02 0.47 -0.22 0.07 0.01 0.00 0.02 0.00 -0.18 -0.11 -0.09 0.09 -0.29 -0.02 -0.01 -0.00 0.23 -0.07 -0.09 0.18 0.18 0.12 0.01 -0.02 -0.00 -0.14 0.04 -0.10 -0.09 0.25 0.12 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 -0.04 0.52 0.50 0.20 -0.31 0.40 0.35 -0.01 -0.02 -0.01 0.01 -0.01 -0.00 0.01 0.03 -0.02 0.00 -0.01 -0.00 -0.03 -0.01 0.01 0.00 -0.02 -0.00 -0.09 0.16 -0.00 0.02 0.05 -0.00 -0.06 -0.04 -0.03 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 0.00 -0.00 -0.02 -0.02 0.02 0.00 -0.00 0.00 -0.03 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.07 0.03 0.03 0.74 -0.47 -0.42 0.12 0.05 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 -0.00 -0.00 -0.00 0.09 -0.03 -0.00 0.01 0.00 -0.01 0.07 -0.06 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 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 -0.00 -0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 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 -0.05 -0.04 -0.00 -0.12 0.09 0.08 0.82 0.51 0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.01 -0.04 0.11 -0.10 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.01 -0.02 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.01 0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 -0.00 0.00 -0.00 0.02 -0.03 0.03 0.00 0.01 -0.00 -0.04 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.09 0.05 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.01 0.03 -0.01 0.00 -0.02 -0.01 0.02 -0.02 0.04 -0.01 0.34 0.11 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.06 -0.03 -0.04 -0.05 0.00 -0.04 -0.00 -0.05 -0.04 0.70 0.02 0.59 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 -0.13 -0.08 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.04 0.04 -0.41 0.66 -0.59 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.07 -0.03 -0.02 0.01 -0.04 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 0.03 0.01 0.01 -0.00 -0.00 -0.02 -0.03 -0.03 -0.08 0.05 0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 0.00 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 0.02 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.02 0.00 -0.00 0.00 0.02 0.05 -0.03 0.00 -0.05 -0.02 0.01 -0.05 0.05 -0.04 0.89 0.24 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.00 0.01 -0.00 0.03 0.02 -0.28 -0.01 -0.24 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.04 0.03 -0.01 -0.00 0.00 0.02 0.02 -0.03 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 -0.02 0.00 0.86 0.41 -0.08 0.00 -0.00 -0.00 0.00 -0.16 0.07 0.00 -0.00 0.00 -0.08 0.02 0.00 -0.00 -0.01 -0.01 0.02 0.14 0.16 0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 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 -0.00 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 0.04 -0.02 -0.02 0.01 0.01 -0.00 0.01 0.01 -0.03 0.01 0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.05 -0.04 -0.00 -0.06 0.02 0.10 0.03 -0.00 0.01 -0.00 -0.00 -0.09 0.83 -0.39 0.00 -0.00 -0.00 -0.09 0.02 -0.00 -0.00 -0.01 -0.01 0.01 0.12 0.15 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 0.01 -0.01 0.01 0.01 -0.00 0.01 0.01 0.20 -0.12 -0.14 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.07 0.01 0.06 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.03 -0.03 0.08 -0.07 -0.10 -0.04 -0.03 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.02 0.01 0.21 0.10 -0.02 0.00 -0.00 -0.00 -0.02 0.14 -0.07 -0.04 0.01 0.00 0.68 -0.13 -0.01 0.00 0.03 0.03 -0.03 -0.40 -0.49 0.00 0.00 -0.00 -0.02 -0.03 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.04 -0.03 -0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -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 0.04 -0.10 -0.06 -0.07 -0.03 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.01 0.01 0.00 -0.00 -0.09 -0.05 0.01 -0.00 0.00 0.00 0.00 -0.02 0.01 -0.04 0.01 0.00 0.65 -0.12 -0.00 -0.00 -0.03 -0.03 0.03 0.42 0.52 0.01 0.01 -0.01 -0.10 -0.16 0.10 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.04 0.01 0.01 -0.00 -0.00 -0.01 -0.02 -0.01 -0.13 0.08 0.09 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -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 -0.01 -0.01 -0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.06 -0.06 0.00 0.02 -0.01 -0.06 -0.02 0.00 0.02 -0.01 -0.01 0.03 -0.25 0.11 -0.01 0.00 0.00 0.10 -0.02 0.00 -0.00 -0.00 -0.00 0.01 0.07 0.09 0.00 0.00 -0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.05 0.02 0.02 0.05 0.14 0.09 0.67 -0.42 -0.46 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.07 -0.01 -0.07 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.03 -0.00 0.00 0.00 -0.56 0.07 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.13 -0.02 -0.00 -0.00 -0.01 -0.00 0.01 0.07 0.09 0.01 -0.04 0.02 0.37 0.60 -0.37 -0.00 0.00 0.00 -0.00 0.01 -0.02 0.01 -0.08 -0.02 0.00 0.00 0.00 -0.02 -0.04 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -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 0.01 0.01 -0.03 -0.00 0.00 -0.00 0.76 -0.14 0.03 -0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.02 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 0.12 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.04 0.06 -0.06 -0.02 0.01 0.22 0.41 -0.26 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.02 0.00 -0.01 -0.02 -0.01 0.12 0.24 0.15 -0.03 0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.28 0.05 -0.01 -0.00 -0.00 0.00 -0.02 0.02 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.03 -0.01 0.00 -0.00 -0.00 -0.04 0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.02 0.00 -0.00 -0.05 -0.10 0.06 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.05 -0.03 0.36 0.74 0.44 -0.13 0.05 0.07 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 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 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.18 0.06 0.08 0.00 -0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.03 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.01 -0.02 0.00 -0.05 -0.04 -0.09 0.80 0.55 0.05 -0.02 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 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 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.05 0.02 0.02 0.01 -0.04 0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.84 -0.29 -0.39 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.17 0.12 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 -0.06 0.11 0.47 0.80 0.32 0.00 -0.00 -0.00 0.00 -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 -0.00 0.00 -0.04 -0.05 -0.02 0.13 -0.05 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.03 0.01 0.02 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.01 0.04 -0.05 0.14 -0.55 0.82 0.00 -0.05 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.30 -0.46 0.81 -0.06 -0.10 -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 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.02 0.02 -0.06 0.02 0.11 0.10 -0.00 -0.00 0.00 0.01 0.02 -0.01 0.00 -0.00 0.00 -0.01 0.02 -0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 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 3716.49539 4357.22429 5758.09230 0.99273 0.11993 0.01062 -0.11969 0.99258 -0.02159 -0.01313 0.02016 0.99971 asymmetric 1 0.02331 0.01988 0.01504 0.48560 0.41420 0.31343 634367.6 47.98 53.61 63.44 70.91 77.08 83.33 88.35 104.13 112.97 145.50 153.98 200.69 226.75 239.68 243.11 264.16 281.75 318.49 328.86 354.60 369.88 383.55 401.43 412.54 429.56 449.81 468.99 487.42 510.51 522.35 545.84 585.21 621.23 640.09 661.01 696.57 709.26 726.00 727.89 739.82 763.73 809.18 863.24 921.58 954.59 982.18 1061.75 1079.46 1093.90 1153.98 1279.43 1307.10 1337.76 1363.66 1411.56 1441.10 1575.24 1629.15 1777.70 1902.19 2345.55 2370.73 2375.45 2380.46 2405.92 2437.11 2445.61 2464.08 2549.75 3439.13 4173.29 4619.63 4795.29 4829.07 4977.48 5090.91 5148.35 5199.11 5211.31 5325.04 5399.04 5436.72 5573.83 5574.42 5583.72 5589.74 5596.24 0.241618 0.266887 0.267832 0.186644 -1012.751055 -1012.725786 -1012.724842 -1012.806029 167.474 86.961 170.873 0.000 0.000 0.000 0.889 2.981 42.202 0.889 2.981 32.900 165.697 81.000 95.771 1 0.594 1.983 5.620 2 0.594 1.982 5.400 3 0.595 1.980 5.066 4 0.595 1.978 4.846 5 0.596 1.976 4.681 6 0.596 1.974 4.527 7 0.597 1.973 4.411 8 0.598 1.967 4.088 9 0.600 1.964 3.928 10 0.604 1.948 3.432 11 0.606 1.944 3.322 12 0.615 1.914 2.811 13 0.621 1.894 2.578 14 0.624 1.884 2.474 15 0.625 1.881 2.447 16 0.631 1.862 2.292 17 0.636 1.846 2.172 18 0.648 1.809 1.948 19 0.651 1.797 1.890 20 0.661 1.769 1.756 21 0.667 1.751 1.682 22 0.672 1.734 1.618 23 0.679 1.712 1.540 24 0.684 1.698 1.493 25 0.692 1.676 1.425 26 0.701 1.650 1.348 27 0.710 1.624 1.280 28 0.719 1.598 1.218 29 0.731 1.565 1.145 30 0.737 1.548 1.109 31 0.749 1.514 1.042 32 0.772 1.456 0.938 33 0.793 1.401 0.853 34 0.804 1.372 0.811 35 0.817 1.340 0.768 36 0.840 1.285 0.699 37 0.849 1.266 0.676 38 0.860 1.240 0.647 39 0.861 1.237 0.644 40 0.869 1.219 0.624 41 0.886 1.182 0.585 42 0.918 1.113 0.519 43 0.958 1.032 0.450 0.141161e-85 -85.850286 -197.677589 0.193251e+26 25.286121 58.223445 0.407508e+11 10.610136 24.430742 0.100000e+01 0.000000 0.000000 0.137192e+09 8.137328 18.736889 0.345666e+07 6.538657 15.055813 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5091 0.5619 1.0755 3.7130 -74.7558 -67.5759 -81.8544 10.4854 -1.1060 -3.0847 -0.0271 7.1528 -7.1257 10.4854 -1.1060 -3.0847 27.7375 24.4280 7.1902 -73.0150 -37.7478 3.8530 -32.7043 -0.0153 5.9435 9.7338 -1747.1439 -1282.2225 -752.3372 135.2997 -27.2072 38.1083 57.5929 -86.4771 -60.0299 -544.8457 -440.5340 -322.0474 -60.0897 57.4850 -6.5725 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9926731 1.984E-9 1.45E-5 0.2416179 0.2668874 -1012.7257858 -1012.7248416 -1012.8060289 5.4369338,-2.8900696,-2.5468642,6.1871162,-5.3322464,-2.4431824 C01 [X(B1F3H18O9)] 0.0957228 1.4558559 0.0724734 2.0159403 0.0230883 -0.032269 -0.0461956 1.9390588 0.076537 0.011482 0.0520971 1.754412 -0.6444058 -0.0230416 0.1155889 -0.0114453 -0.6264056 -0.2096392 0.135484 -0.2303569 -1.0344282 -0.9454487 -0.3851562 0.118792 -0.3728379 -0.860332 0.0407419 0.1173763 0.0384518 -0.483282 -0.5390776 0.1386844 0.0185151 0.1560445 -1.0864604 -0.0808108 -0.0044126 -0.0344378 -0.44139 -1.1543484 0.0091374 -0.1370261 0.0023648 -1.295087 0.0472196 -0.191403 0.0015858 -0.6577105 0.3624901 -0.4160391 -0.0359586 -0.3836916 1.3679445 0.0603622 -0.0489293 0.1084403 0.2911868 0.8384076 0.5299611 -0.0795142 0.5374601 0.6895969 -0.0343962 -0.1121666 -0.0553779 0.3243009 0.240651 -0.0538348 0.0679522 -0.0115681 0.3336275 0.0256123 0.0315874 0.0410975 0.2458672 0.2447737 0.0217648 0.0102202 0.0760336 0.2939546 -0.0142213 0.0259031 -0.0076954 0.3204736 0.3064164 0.0834296 0.0908862 0.0590391 0.4759051 0.1190001 0.0691044 0.0737029 0.3416486 -0.8641403 -0.2672044 0.0380555 -0.2475323 -0.6997786 -0.175353 0.0464171 -0.2220045 -0.791993 0.3228192 0.0240209 -0.0068823 0.0164505 0.4193251 0.3115041 0.0026454 0.3359272 0.7430166 -0.8587593 0.0515801 0.1545669 0.0106303 -1.1219109 0.071255 0.1459758 0.0342706 -0.7142962 0.5696534 0.3519191 -0.0512419 0.3196157 0.6001604 -0.1227729 -0.0372945 -0.126254 0.2884534 0.327559 0.0366305 0.019574 0.0275946 0.2511943 0.0266674 0.0246852 0.0832684 0.2856073 0.4791534 -0.0395911 -0.2599926 -0.0138346 0.2247582 -0.0136822 -0.2507216 0.0054751 0.6313668 -0.6502292 -0.0577654 -0.0208148 -0.1086847 -0.7601032 0.0695245 -0.0295345 0.0559428 -0.7436073 0.3435297 0.2015323 0.0265082 0.2277852 0.6622854 0.0506166 0.0454752 0.0775185 0.3198698 -0.727783 -0.0138922 -0.1342443 -0.0591411 -0.8373697 0.0485863 -0.1163988 0.0129869 -0.5338432 0.4940758 -0.1888993 0.1739858 -0.1725956 0.4198086 -0.0974579 0.1744613 -0.0741431 0.3488269 -0.8767671 0.0353983 0.0862521 0.0355794 -0.6746703 -0.0324614 0.0702395 -0.0236916 -0.678209 0.3903896 0.05167 -0.1123426 0.0853874 0.2854522 -0.0750737 -0.1020985 -0.0413776 0.4630078 -0.947103 0.0077895 0.0643462 0.009046 -0.7241599 -0.2380442 0.0276923 -0.199901 -0.6475984 0.2633135 0.0031581 -0.0704201 0.0040528 0.3340543 0.059318 -0.0180839 0.0273344 0.2161759 0.7861227 -0.2137675 -0.2698615 -0.2162568 0.3917533 0.1412524 -0.2560366 0.1136126 0.3451774 -0.5968727 0.0744932 0.0393589 0.0709497 -0.7826082 -0.1276008 0.0519579 -0.1012344 -0.8331741 0.4191814 0.0110001 -0.0753119 -0.0274402 0.2586434 -0.0286543 -0.0682015 -0.0275248 0.3445481 0.295162 -0.131077 -0.0346236 -0.0771851 0.6590344 0.006935 -0.0234166 -0.0304832 0.2785317 -0.7502662 -0.119809 -0.0436848 -0.161016 -0.7446366 -0.0709404 -0.0779819 -0.049146 -0.8906355 0.2772006 0.0212777 -0.0080622 0.0616881 0.2465956 -0.0291622 0.0242367 -0.0411093 0.2851061 0.5783616 0.2335422 0.3476481 0.2097027 0.3603697 0.1951379 0.3319561 0.203026 0.6225904 95.2733955|3.6505052|97.6465128|-3.0881435|3.6852722|87.5759476 -0.000039436 -0.000020614 -0.000061332 -0.000035461 -0.000026073 0.000031762 0.000021512 0.000004303 -0.000001191 0.000007805 -0.000002660 0.000002851 0.000011559 -0.000024595 0.000034508 0.000001707 -0.000001929 -0.000008836 0.000029561 0.000023299 -0.000014574 -0.000005818 -0.000000611 -0.000008010 -0.000001051 0.000009651 -0.000006127 -0.000001510 0.000001305 0.000005203 -0.000015107 0.000010794 0.000028593 -0.000003052 -0.000013836 -0.000022891 -0.000012270 0.000004287 -0.000002728 0.000007919 0.000007830 0.000001972 0.000009322 -0.000003610 -0.000002603 0.000007603 -0.000010077 0.000003350 -0.000017558 -0.000013012 -0.000001473 0.000021738 0.000011576 0.000002046 -0.000004453 0.000002073 0.000009130 0.000007885 0.000004229 0.000003202 0.000013563 0.000032282 -0.000012175 -0.000009391 -0.000001638 0.000009125 0.000000067 -0.000012364 0.000008456 0.000001505 0.000007155 0.000004583 -0.000006737 0.000006237 -0.000000644 0.000006349 0.000002943 0.000006619 0.000001549 0.000000761 0.000001530 0.000001732 -0.000007058 -0.000003075 -0.000005207 -0.000001206 -0.000000955 -0.000005124 0.000007379 0.000008761 0.000010800 0.000003182 -0.000015073 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:.9694,-1.5646,-.5627;.6211,-1.2001,.7815;2.0657,-.7699,-.9588;1.2175,-2.9075,-.6486;-.1783,-1.2252,-1.4665;-.5561,-.256,-1.3708;-.9438,-1.8871,-1.3977;.8629,3.5405,-2.1627;3.8177,1.8567,-.3015;1.1785,.2814,1.774;-2.1931,-2.7655,-1.0292;-2.3415,-2.476,-.0936;-1.1398,1.0654,-1.2089;-.5237,1.8287,-1.2683;-2.0625,-3.7188,-1.0155;-1.6767,1.1692,-.3971;2.8668,1.7124,-.2734;2.7109,.7963,-.5761;.6955,3.0746,-1.3386;1.5564,2.7381,-1.0242;1.3629,1.169,2.119;1.9365,1.571,1.4469;-.9667,2.2664,2.8665;-1.0227,2.1894,3.8231;-.0674,1.9399,2.6134;-2.1543,-1.6523,1.406;-1.1913,-1.5894,1.4842;-2.4567,-.7251,1.3773;-2.6199,1.1248,1.1434;-3.479,1.5574,1.1162;-2.0832,1.587,1.8426; 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:.9694,-1.5646,-.5627;.6211,-1.2001,.7815;2.0657,-.7699,-.9588;1.2175,-2.9075,-.6486;-.1783,-1.2252,-1.4665;-.5561,-.256,-1.3708;-.9438,-1.8871,-1.3977;.8629,3.5405,-2.1627;3.8177,1.8567,-.3015;1.1785,.2814,1.774;-2.1931,-2.7655,-1.0292;-2.3415,-2.476,-.0936;-1.1398,1.0654,-1.2089;-.5237,1.8287,-1.2683;-2.0625,-3.7188,-1.0155;-1.6767,1.1692,-.3971;2.8668,1.7124,-.2733;2.7109,.7963,-.5761;.6955,3.0746,-1.3386;1.5564,2.7381,-1.0242;1.3629,1.169,2.119;1.9365,1.571,1.4469;-.9667,2.2664,2.8665;-1.0227,2.1894,3.8231;-.0674,1.9399,2.6134;-2.1543,-1.6523,1.406;-1.1913,-1.5894,1.4842;-2.4567,-.7251,1.3773;-2.6199,1.1248,1.1434;-3.479,1.5574,1.1162;-2.0832,1.587,1.8426; 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 CONF180 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 1081.3548067144 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) -0.0321942331 0.000000 1.435659 0.000000 1.410780 2.302360 0.000000 1.368348 2.305723 2.320575 0.000000 1.499803 2.386049 2.345364 2.334001 0.000000 2.166288 2.628637 2.703312 3.270758 1.044581 0.000000 2.112244 2.769426 3.240011 2.504713 1.014263 1.676699 0.000000 5.351003 5.585688 4.634174 6.632871 4.927518 4.129664 5.771278 0.000000 4.459416 4.553615 3.225035 5.438718 5.179163 4.973694 6.155438 3.876853 0.000000 2.985185 1.868259 3.059525 4.004952 3.822450 3.631435 4.389249 5.120398 3.708745 0.000000 3.414864 3.694443 4.703691 3.434676 2.573532 3.015626 1.571056 7.098574 7.617376 5.339369 0.000000 3.465945 3.342247 4.804448 3.627739 2.851062 3.122052 2.000263 7.123737 7.533357 4.845731 0.990562 0.000000 3.432682 3.492146 3.702181 4.653482 2.497487 1.453615 2.964979 3.323614 5.101605 3.858324 3.977169 3.902539 0.000000 3.773829 3.832225 3.681550 5.084048 3.079695 2.087448 3.741629 2.377616 4.447918 3.814078 4.893925 4.818139 0.982634 0.000000 3.746724 4.095666 5.073556 3.398663 3.157770 3.792916 2.180094 7.910194 8.134658 5.855423 0.962260 1.572297 4.876206 5.762457 0.000000 3.808351 3.504696 4.252291 5.005989 3.020269 2.057983 3.298389 3.897454 5.538144 3.695134 4.018527 3.717773 0.978900 1.588502 4.942056 0.000000 3.797686 3.826033 2.696949 4.919830 4.396092 4.098214 5.361029 3.305578 0.962242 3.014919 6.798923 6.685888 4.164895 3.535418 7.371980 4.577557 0.000000 2.933747 3.193130 1.736639 3.994260 3.636869 3.523106 4.607834 3.669115 1.557214 2.852408 6.077905 6.038818 3.911556 3.465199 6.585155 4.407072 0.977301 0.000000 4.711570 4.772122 4.098999 6.044330 4.389488 3.558125 5.225738 0.961359 3.508154 4.209896 6.522743 6.448420 2.724273 1.744627 7.338961 3.185008 2.775740 3.135826 0.000000 4.367018 4.432270 3.545418 5.668257 4.348835 3.680692 5.270900 1.555854 2.532385 3.742773 6.659461 6.576204 3.178240 2.283323 7.401867 3.647989 1.825673 2.303068 0.976289 0.000000 3.849505 2.819862 3.704903 4.929378 4.578528 4.229892 5.198765 4.920014 3.515359 0.969995 6.167378 5.648362 4.165227 3.932995 6.741530 3.945888 2.877538 3.036333 4.003940 3.518449 0.000000 3.847848 3.138816 3.359231 4.996572 4.558419 4.182219 5.324116 4.249773 2.584090 1.531255 6.480002 6.087109 4.095451 3.673121 7.073702 4.076447 1.960808 2.300517 3.399990 2.759224 0.970728 0.000000 5.494067 4.345689 5.748760 6.625459 5.620279 4.948355 5.952760 5.501214 5.752795 3.120223 6.480844 5.757008 4.252251 4.181463 7.217564 3.515538 4.986101 5.247581 4.593352 4.661153 2.681452 3.305657 0.000000 6.107070 4.841686 6.415838 7.140974 6.352316 5.759740 6.624227 6.419557 6.368103 3.561555 7.033213 6.232643 5.157377 5.128526 7.707100 4.390727 5.668924 5.935756 5.511721 5.518126 3.104258 3.845204 0.961337 0.000000 4.841984 3.699990 4.965378 5.982496 5.164880 4.575513 5.612761 5.122340 4.857796 2.237835 6.318926 5.656865 4.065115 3.910058 7.012160 3.499572 4.122499 4.381775 4.181856 4.062824 1.698465 2.347910 0.989580 1.561434 0.000000 3.693401 2.880528 4.917292 4.143215 3.512537 3.494914 3.062843 6.985988 7.134006 3.870684 2.677851 1.721114 3.905504 4.682705 3.184664 3.382313 6.273194 5.796090 6.164196 6.241072 4.564979 5.208310 4.347428 4.677792 4.326364 0.000000 2.976448 1.982466 4.153115 3.476891 3.140921 3.214453 2.907787 6.620856 6.336801 3.033114 2.950269 2.144392 3.782049 4.439088 3.397270 3.374184 5.518993 5.016357 5.768979 5.706993 3.812585 4.446696 4.102298 4.447282 3.872313 0.968245 0.000000 4.025754 3.170710 5.090356 4.729405 3.678044 3.374052 3.367439 6.461106 6.989424 3.792720 3.166124 2.289698 3.410063 4.154146 3.852678 2.710151 6.083187 5.730099 5.634649 5.819407 4.327448 4.957521 3.658800 4.065994 3.786663 0.975728 1.536166 0.000000 4.798649 4.005034 5.473981 5.847810 4.277277 3.533708 4.282276 5.375445 6.638244 3.941665 4.476306 3.817570 2.779873 3.271928 5.332166 1.806791 5.697021 5.610845 4.577495 4.974187 4.100790 4.588256 2.646796 3.296253 3.056223 2.828102 3.086143 1.871735 0.000000 5.688102 4.952468 6.361327 6.716239 5.030671 4.244662 4.961014 5.791007 7.439199 4.873723 4.994464 4.361948 3.334724 3.806970 5.864238 2.385129 6.497993 6.462020 5.074847 5.597368 4.959898 5.425623 3.142925 3.709468 3.745231 3.484426 3.907927 2.514574 0.962271 0.000000 5.003681 4.025823 5.533266 6.107529 4.742038 4.006843 4.885374 5.342106 6.284205 3.513999 5.215738 4.508185 3.236355 3.488290 6.026634 2.314273 5.384767 5.427587 4.478186 4.773954 3.482395 4.039211 1.660340 2.325960 2.186828 3.269371 3.318694 2.387790 0.995236 1.573743 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:1.2368,-1.4446,-.3981;.7119,-.411,-1.2451;.2357,-2.4256,-.2374;2.4028,-1.9428,-.9124;1.5141,-.8629,.9562;.7309,-.3182,1.3819;2.3584,-.3014,.9791;-3.0339,-1.2221,2.8182;-2.9003,-3.1003,-.5707;-1.0557,-.116,-1.7732;3.4933,.78,.8749;3.064,1.4263,.2592;-.3213,.4981,1.9645;-1.2109,.0863,2.0323;4.3191,.5022,.4664;-.4233,1.3776,1.5469;-2.4586,-2.3076,-.2506;-1.4994,-2.4943,-.2622;-2.7402,-.7534,2.032;-2.7902,-1.3864,1.2904;-2.008,.0625,-1.819;-2.413,-.6857,-1.3516;-2.4088,2.6088,-1.08;-2.5382,3.1205,-1.8835;-2.3511,1.6614,-1.36;1.9055,2.1682,-.7751;1.51,1.4036,-1.2183;1.164,2.5791,-.292;-.4211,2.9382,.6364;-.5252,3.7308,1.1719;-1.1821,2.9179,-.0047; 0.4856030 0.4141952 0.3134269 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= 1.38D-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= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99267311930 -1012.99267312 1 1.009887379904e+03 -4.564861367628e+03 1.460658702123e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT89.400S Fri Sep 30 00:20:26 2022 -24.65967 -24.65955 -24.64145 -19.16797 -19.16741 -19.15043 -19.14480 -19.14218 -19.13505 -19.13229 -19.12985 -19.12707 -6.87400 -1.21212 -1.17130 -1.16436 -1.07035 -1.05757 -1.04356 -1.03590 -1.03250 -1.02676 -1.01623 -1.01326 -1.01164 -0.60438 -0.59130 -0.58146 -0.56723 -0.56057 -0.55810 -0.55364 -0.54940 -0.54719 -0.54079 -0.52778 -0.51548 -0.50163 -0.45564 -0.45487 -0.44083 -0.43467 -0.43021 -0.42613 -0.41312 -0.41100 -0.40464 -0.39951 -0.39019 -0.38752 -0.37876 -0.37751 -0.37037 -0.35821 -0.34770 -0.34121 -0.34044 -0.33452 -0.33343 -0.32632 -0.32348 -0.01854 0.00016 0.01517 0.02495 0.04035 0.05098 0.05293 0.06728 0.07915 0.09211 0.09569 0.10262 0.10835 0.11534 0.12158 0.12917 0.13001 0.13633 0.15115 0.15260 0.15371 0.16028 0.16761 0.17266 0.17449 0.18145 0.18457 0.19261 0.19908 0.20471 0.21006 0.21256 0.21817 0.22005 0.22990 0.23123 0.23467 0.24479 0.24627 0.25172 0.25938 0.26599 0.26941 0.27142 0.27342 0.28275 0.28802 0.29137 0.29504 0.29892 0.30113 0.30836 0.31290 0.31490 0.32425 0.33015 0.33708 0.34343 0.35449 0.35974 0.36863 0.37655 0.38445 0.40085 0.41429 0.42947 0.43756 0.45057 0.45472 0.47454 0.47703 0.49532 0.49930 0.50546 0.51124 0.51664 0.53905 0.53981 0.55067 0.55275 0.55627 0.56173 0.57441 0.58938 0.59922 0.60263 0.60939 0.61844 0.62426 0.63610 0.63767 0.64967 0.66432 0.68347 0.70022 0.78853 0.92463 0.94011 0.95374 0.96031 0.96594 0.97345 0.98679 0.99104 0.99320 1.00652 1.00869 1.01998 1.03132 1.03442 1.03876 1.04789 1.05656 1.06888 1.07691 1.08024 1.08508 1.09568 1.09676 1.10849 1.11465 1.12680 1.13142 1.16891 1.18567 1.21208 1.24188 1.25715 1.26110 1.26490 1.28139 1.28521 1.29589 1.30207 1.30360 1.31447 1.32424 1.32865 1.34199 1.35887 1.36074 1.37005 1.38313 1.38775 1.39819 1.40015 1.40269 1.41715 1.43355 1.43954 1.45055 1.45828 1.46112 1.47157 1.49844 1.50317 1.51791 1.52704 1.53693 1.55182 1.55437 1.57659 1.57709 1.58357 1.59341 1.60388 1.61654 1.63208 1.65711 1.68182 1.68347 1.70592 1.72564 1.74619 1.75319 1.77075 1.77884 1.81498 1.81802 1.85408 1.89086 1.98908 1.99653 2.00832 2.01169 2.01446 2.02739 2.02782 2.05888 2.08176 2.16270 2.18340 2.21115 2.23534 2.25972 2.27254 2.28470 2.29490 2.30441 2.31166 2.33532 2.34685 2.36883 2.37420 2.39481 2.43768 2.47485 2.48183 2.49847 2.54907 2.58718 2.59811 2.62132 2.64261 2.66954 2.69785 2.70415 2.71359 2.74305 2.76575 2.78230 2.82108 2.84994 2.90068 3.06267 3.06903 3.09566 3.09867 3.10123 3.11087 3.11367 3.12089 3.12848 3.13309 3.13431 3.16585 3.16651 3.17837 3.19416 3.22386 3.26174 3.27308 3.28267 3.29947 3.30171 3.30543 3.31363 3.32096 3.35634 3.36178 3.44766 3.65112 3.67581 3.68091 3.69550 3.70745 3.71194 3.73769 3.74668 3.78227 3.79900 3.80275 3.80614 3.82174 3.82499 3.84102 3.87162 3.87443 3.88795 3.89407 3.90008 3.90516 3.91857 3.92196 3.93584 3.94128 3.95162 3.98361 4.07862 4.24007 4.25526 4.38901 4.65232 4.66698 4.95669 4.97472 4.98588 4.99081 4.99833 5.01734 5.02854 5.04976 5.08965 5.32190 5.35998 5.36259 5.37601 5.40039 5.42962 5.44833 5.47209 5.54954 5.63415 5.63857 5.64601 5.65452 5.66845 5.67249 5.68835 5.75070 5.81575 6.31979 6.33802 6.38170 6.40867 6.42983 6.47848 6.54826 6.64953 6.68941 14.56726 49.85751 49.86247 49.87083 49.88696 49.89680 49.91515 49.92433 49.93858 49.96028 66.82826 66.83783 66.84880 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 0.984123 -0.468231 -0.413962 -0.320438 -0.846495 0.542683 0.511352 0.281579 0.308727 0.294966 -0.661202 0.373355 -0.764779 0.428250 0.277566 0.398357 -0.680655 0.314151 -0.664050 0.382612 -0.620462 0.341697 -0.685915 0.276236 0.404062 -0.560893 0.248470 0.357189 -0.785110 0.293858 0.452957 -0.00000 -3.5091 0.5619 1.0755 3.7130 -74.7558 -67.5759 -81.8544 10.4854 -1.1060 -3.0847 -0.0271 7.1528 -7.1257 10.4854 -1.1060 -3.0847 27.7375 24.4280 7.1902 -73.0150 -37.7477 3.8530 -32.7043 -0.0154 5.9435 9.7338 -1747.1438 -1282.2224 -752.3372 135.2998 -27.2073 38.1084 57.5929 -86.4771 -60.0299 -544.8457 -440.5340 -322.0474 -60.0897 57.4850 -6.5725 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-245 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF180 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9926731 RMSD=1.841e-09 Dipole=0.0957231,1.4558564,0.0724734 Quadrupole=5.4369336,-2.8900696,-2.546864,6.1871159,-5.3322488,-2.4431828 PG=C01 [X(B1F3H18O9)] 0 0.9694355278 -1.5646043613 -0.562700142 0 0.6211027989 -1.2001058482 0.7815180125 0 2.065724155 -0.7699231562 -0.9588478488 0 1.217505189 -2.9075304866 -0.6486444664 0 -0.1783326871 -1.225169335 -1.4664816706 0 -0.5561200015 -0.2560075273 -1.3708193622 0 -0.9437770553 -1.8870557383 -1.3976958285 0 0.8629269549 3.5404953655 -2.1626503428 0 3.8177311001 1.8567063984 -0.3014747989 0 1.1784847275 0.2813658522 1.7739692956 0 -2.1930658 -2.7655341996 -1.0292272947 0 -2.3414605611 -2.4760315764 -0.0936099292 0 -1.1397641876 1.0654104294 -1.2089253494 0 -0.5237464325 1.8286705592 -1.268307258 0 -2.0624647904 -3.7187908185 -1.0154707523 0 -1.6767452153 1.1692264214 -0.3970635519 0 2.8667872642 1.712398888 -0.273350207 0 2.7108724924 0.7963466546 -0.5760973366 0 0.6954922474 3.0745605136 -1.3385864224 0 1.5563781135 2.7381075336 -1.0242382539 0 1.3629130086 1.1689690405 2.1189862916 0 1.9365173184 1.5710078463 1.4469332538 0 -0.966678985 2.2664075457 2.8665240273 0 -1.0226941281 2.1893565765 3.8231297686 0 -0.0674367016 1.9399426253 2.6134386876 0 -2.1543297943 -1.6523113042 1.405956323 0 -1.1913015425 -1.5894452783 1.4842103893 0 -2.4566877123 -0.7250557357 1.3772826181 0 -2.6198926767 1.1248223891 1.1433890073 0 -3.4789998241 1.5574433705 1.1162127211 0 -2.0832365558 1.5869898463 1.842600745 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:.9694,-1.5646,-.5627;.6211,-1.2001,.7815;2.0657,-.7699,-.9588;1.2175,-2.9075,-.6486;-.1783,-1.2252,-1.4665;-.5561,-.256,-1.3708;-.9438,-1.8871,-1.3977;.8629,3.5405,-2.1627;3.8177,1.8567,-.3015;1.1785,.2814,1.774;-2.1931,-2.7655,-1.0292;-2.3415,-2.476,-.0936;-1.1398,1.0654,-1.2089;-.5237,1.8287,-1.2683;-2.0625,-3.7188,-1.0155;-1.6767,1.1692,-.3971;2.8668,1.7124,-.2733;2.7109,.7963,-.5761;.6955,3.0746,-1.3386;1.5564,2.7381,-1.0242;1.3629,1.169,2.119;1.9365,1.571,1.4469;-.9667,2.2664,2.8665;-1.0227,2.1894,3.8231;-.0674,1.9399,2.6134;-2.1543,-1.6523,1.406;-1.1913,-1.5894,1.4842;-2.4567,-.7251,1.3773;-2.6199,1.1248,1.1434;-3.479,1.5574,1.1162;-2.0832,1.587,1.8426; 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 CONF180 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 1081.3548067144 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) -0.0321942331 0.000000 1.435659 0.000000 1.410780 2.302360 0.000000 1.368348 2.305723 2.320575 0.000000 1.499803 2.386049 2.345364 2.334001 0.000000 2.166288 2.628637 2.703312 3.270758 1.044581 0.000000 2.112244 2.769426 3.240011 2.504713 1.014263 1.676699 0.000000 5.351003 5.585688 4.634174 6.632871 4.927518 4.129664 5.771278 0.000000 4.459416 4.553615 3.225035 5.438718 5.179163 4.973694 6.155438 3.876853 0.000000 2.985185 1.868259 3.059525 4.004952 3.822450 3.631435 4.389249 5.120398 3.708745 0.000000 3.414864 3.694443 4.703691 3.434676 2.573532 3.015626 1.571056 7.098574 7.617376 5.339369 0.000000 3.465945 3.342247 4.804448 3.627739 2.851062 3.122052 2.000263 7.123737 7.533357 4.845731 0.990562 0.000000 3.432682 3.492146 3.702181 4.653482 2.497487 1.453615 2.964979 3.323614 5.101605 3.858324 3.977169 3.902539 0.000000 3.773829 3.832225 3.681550 5.084048 3.079695 2.087448 3.741629 2.377616 4.447918 3.814078 4.893925 4.818139 0.982634 0.000000 3.746724 4.095666 5.073556 3.398663 3.157770 3.792916 2.180094 7.910194 8.134658 5.855423 0.962260 1.572297 4.876206 5.762457 0.000000 3.808351 3.504696 4.252291 5.005989 3.020269 2.057983 3.298389 3.897454 5.538144 3.695134 4.018527 3.717773 0.978900 1.588502 4.942056 0.000000 3.797686 3.826033 2.696949 4.919830 4.396092 4.098214 5.361029 3.305578 0.962242 3.014919 6.798923 6.685888 4.164895 3.535418 7.371980 4.577557 0.000000 2.933747 3.193130 1.736639 3.994260 3.636869 3.523106 4.607834 3.669115 1.557214 2.852408 6.077905 6.038818 3.911556 3.465199 6.585155 4.407072 0.977301 0.000000 4.711570 4.772122 4.098999 6.044330 4.389488 3.558125 5.225738 0.961359 3.508154 4.209896 6.522743 6.448420 2.724273 1.744627 7.338961 3.185008 2.775740 3.135826 0.000000 4.367018 4.432270 3.545418 5.668257 4.348835 3.680692 5.270900 1.555854 2.532385 3.742773 6.659461 6.576204 3.178240 2.283323 7.401867 3.647989 1.825673 2.303068 0.976289 0.000000 3.849505 2.819862 3.704903 4.929378 4.578528 4.229892 5.198765 4.920014 3.515359 0.969995 6.167378 5.648362 4.165227 3.932995 6.741530 3.945888 2.877538 3.036333 4.003940 3.518449 0.000000 3.847848 3.138816 3.359231 4.996572 4.558419 4.182219 5.324116 4.249773 2.584090 1.531255 6.480002 6.087109 4.095451 3.673121 7.073702 4.076447 1.960808 2.300517 3.399990 2.759224 0.970728 0.000000 5.494067 4.345689 5.748760 6.625459 5.620279 4.948355 5.952760 5.501214 5.752795 3.120223 6.480844 5.757008 4.252251 4.181463 7.217564 3.515538 4.986101 5.247581 4.593352 4.661153 2.681452 3.305657 0.000000 6.107070 4.841686 6.415838 7.140974 6.352316 5.759740 6.624227 6.419557 6.368103 3.561555 7.033213 6.232643 5.157377 5.128526 7.707100 4.390727 5.668924 5.935756 5.511721 5.518126 3.104258 3.845204 0.961337 0.000000 4.841984 3.699990 4.965378 5.982496 5.164880 4.575513 5.612761 5.122340 4.857796 2.237835 6.318926 5.656865 4.065115 3.910058 7.012160 3.499572 4.122499 4.381775 4.181856 4.062824 1.698465 2.347910 0.989580 1.561434 0.000000 3.693401 2.880528 4.917292 4.143215 3.512537 3.494914 3.062843 6.985988 7.134006 3.870684 2.677851 1.721114 3.905504 4.682705 3.184664 3.382313 6.273194 5.796090 6.164196 6.241072 4.564979 5.208310 4.347428 4.677792 4.326364 0.000000 2.976448 1.982466 4.153115 3.476891 3.140921 3.214453 2.907787 6.620856 6.336801 3.033114 2.950269 2.144392 3.782049 4.439088 3.397270 3.374184 5.518993 5.016357 5.768979 5.706993 3.812585 4.446696 4.102298 4.447282 3.872313 0.968245 0.000000 4.025754 3.170710 5.090356 4.729405 3.678044 3.374052 3.367439 6.461106 6.989424 3.792720 3.166124 2.289698 3.410063 4.154146 3.852678 2.710151 6.083187 5.730099 5.634649 5.819407 4.327448 4.957521 3.658800 4.065994 3.786663 0.975728 1.536166 0.000000 4.798649 4.005034 5.473981 5.847810 4.277277 3.533708 4.282276 5.375445 6.638244 3.941665 4.476306 3.817570 2.779873 3.271928 5.332166 1.806791 5.697021 5.610845 4.577495 4.974187 4.100790 4.588256 2.646796 3.296253 3.056223 2.828102 3.086143 1.871735 0.000000 5.688102 4.952468 6.361327 6.716239 5.030671 4.244662 4.961014 5.791007 7.439199 4.873723 4.994464 4.361948 3.334724 3.806970 5.864238 2.385129 6.497993 6.462020 5.074847 5.597368 4.959898 5.425623 3.142925 3.709468 3.745231 3.484426 3.907927 2.514574 0.962271 0.000000 5.003681 4.025823 5.533266 6.107529 4.742038 4.006843 4.885374 5.342106 6.284205 3.513999 5.215738 4.508185 3.236355 3.488290 6.026634 2.314273 5.384767 5.427587 4.478186 4.773954 3.482395 4.039211 1.660340 2.325960 2.186828 3.269371 3.318694 2.387790 0.995236 1.573743 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:1.2368,-1.4446,-.3981;.7119,-.411,-1.2451;.2357,-2.4256,-.2374;2.4028,-1.9428,-.9124;1.5141,-.8629,.9562;.7309,-.3182,1.3819;2.3584,-.3014,.9791;-3.0339,-1.2221,2.8182;-2.9003,-3.1003,-.5707;-1.0557,-.116,-1.7732;3.4933,.78,.8749;3.064,1.4263,.2592;-.3213,.4981,1.9645;-1.2109,.0863,2.0323;4.3191,.5022,.4664;-.4233,1.3776,1.5469;-2.4586,-2.3076,-.2506;-1.4994,-2.4943,-.2622;-2.7402,-.7534,2.032;-2.7902,-1.3864,1.2904;-2.008,.0625,-1.819;-2.413,-.6857,-1.3516;-2.4088,2.6088,-1.08;-2.5382,3.1205,-1.8835;-2.3511,1.6614,-1.36;1.9055,2.1682,-.7751;1.51,1.4036,-1.2183;1.164,2.5791,-.292;-.4211,2.9382,.6364;-.5252,3.7308,1.1719;-1.1821,2.9179,-.0047; 0.4856030 0.4141952 0.3134269 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= 1.38D-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= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99267311930 -1012.99267312 1 1.009887379904e+03 -4.564861367628e+03 1.460658702123e+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 7.5468 164.29 0.0262 0.000 60 62 0.68607 -1012.71533199 2 Singlet-A 7.6032 163.07 0.0208 0.000 61 62 0.62864 61 63 -0.30210 3 Singlet-A 7.7666 159.64 0.0061 0.000 56 62 -0.14083 57 62 0.28500 58 62 0.53072 59 62 -0.21643 59 63 0.10034 4 Singlet-A 7.7884 159.19 0.0477 0.000 56 62 -0.11231 57 62 0.21252 58 62 0.14557 59 62 0.59570 59 63 -0.12138 59 64 0.10417 5 Singlet-A 7.8661 157.62 0.0411 0.000 56 62 -0.30270 57 62 0.42552 58 62 -0.37779 58 63 0.11109 59 62 -0.17153 6 Singlet-A 8.0824 153.40 0.0255 0.000 55 62 -0.11475 56 62 0.44864 56 63 -0.23138 56 64 -0.15847 57 62 0.25159 57 63 -0.17935 57 64 -0.12644 61 63 -0.19456 61 64 -0.16341 7 Singlet-A 8.1163 152.76 0.0239 0.000 55 62 -0.37289 55 63 0.19609 55 64 -0.10746 56 62 0.10441 61 62 0.25126 61 63 0.45385 8 Singlet-A 8.1529 152.07 0.0672 0.000 55 62 0.44561 55 63 -0.21781 55 64 0.10671 56 62 0.17916 57 62 0.14692 61 62 0.16681 61 63 0.35407 9 Singlet-A 8.1886 151.41 0.0615 0.000 54 62 0.62685 54 63 0.21874 60 63 -0.10030 10 Singlet-A 8.2131 150.96 0.0044 0.000 54 62 0.10871 60 63 0.65355 60 64 -0.15136 11 Singlet-A 8.3861 147.84 0.0201 0.000 58 62 -0.10903 58 63 -0.10989 59 62 0.20347 59 63 0.57543 59 64 -0.19803 61 64 0.10426 12 Singlet-A 8.4094 147.43 0.0063 0.000 56 62 -0.20401 56 64 -0.10560 57 62 -0.20486 57 63 -0.13501 58 63 0.45943 59 63 0.19478 61 63 0.10682 61 64 -0.29038 13 Singlet-A 8.4461 146.79 0.0016 0.000 56 62 0.19294 56 63 0.19689 58 63 0.44317 58 64 -0.12005 61 63 -0.10852 61 64 0.38128 14 Singlet-A 8.5249 145.44 0.0156 0.000 56 62 -0.17989 56 63 -0.30641 56 64 -0.19837 57 62 -0.10532 57 63 -0.24852 57 64 -0.15003 61 64 0.45293 15 Singlet-A 8.6355 143.57 0.0021 0.000 56 63 -0.38490 57 62 -0.16160 57 63 0.49566 57 65 0.11146 16 Singlet-A 8.6775 142.88 0.0128 0.000 55 62 0.10056 59 63 -0.16837 59 66 0.11741 60 63 0.17174 60 64 0.53642 60 65 -0.16456 60 66 -0.14882 17 Singlet-A 8.7134 142.29 0.0211 0.000 53 62 0.10599 55 62 0.33290 55 63 0.50432 55 64 -0.19179 55 66 -0.13899 60 64 -0.17321 18 Singlet-A 8.7977 140.93 0.0033 0.000 55 63 0.13492 58 63 -0.11841 58 65 0.10946 59 63 0.18230 59 64 0.47549 59 66 -0.13354 60 64 0.26131 60 65 0.17732 19 Singlet-A 8.8266 140.47 0.0052 0.000 54 62 -0.11075 56 65 -0.22034 57 63 -0.16599 57 65 0.36474 57 66 -0.11198 58 65 0.17208 59 64 -0.14925 59 65 0.14135 60 65 0.32849 20 Singlet-A 8.8426 140.21 0.0063 0.000 53 62 0.47198 56 64 -0.11710 58 64 -0.35047 59 65 -0.13635 60 64 0.13695 60 65 -0.16382 PT6816S Fri Sep 30 00:34:39 2022 -24.65967 -24.65955 -24.64145 -19.16797 -19.16741 -19.15043 -19.14480 -19.14218 -19.13505 -19.13229 -19.12985 -19.12707 -6.87400 -1.21212 -1.17130 -1.16436 -1.07035 -1.05757 -1.04356 -1.03590 -1.03250 -1.02676 -1.01623 -1.01326 -1.01164 -0.60438 -0.59130 -0.58146 -0.56723 -0.56057 -0.55810 -0.55364 -0.54940 -0.54719 -0.54079 -0.52778 -0.51548 -0.50163 -0.45564 -0.45487 -0.44083 -0.43467 -0.43021 -0.42613 -0.41312 -0.41100 -0.40464 -0.39951 -0.39019 -0.38752 -0.37876 -0.37751 -0.37037 -0.35821 -0.34770 -0.34121 -0.34044 -0.33452 -0.33343 -0.32632 -0.32348 -0.01854 0.00016 0.01517 0.02495 0.04035 0.05098 0.05293 0.06728 0.07915 0.09211 0.09569 0.10262 0.10835 0.11534 0.12158 0.12917 0.13001 0.13633 0.15115 0.15260 0.15371 0.16028 0.16761 0.17266 0.17449 0.18145 0.18457 0.19261 0.19908 0.20471 0.21006 0.21256 0.21817 0.22005 0.22990 0.23123 0.23467 0.24479 0.24627 0.25172 0.25938 0.26599 0.26941 0.27142 0.27342 0.28275 0.28802 0.29137 0.29504 0.29892 0.30113 0.30836 0.31290 0.31490 0.32425 0.33015 0.33708 0.34343 0.35449 0.35974 0.36863 0.37655 0.38445 0.40085 0.41429 0.42947 0.43756 0.45057 0.45472 0.47454 0.47703 0.49532 0.49930 0.50546 0.51124 0.51664 0.53905 0.53981 0.55067 0.55275 0.55627 0.56173 0.57441 0.58938 0.59922 0.60263 0.60939 0.61844 0.62426 0.63610 0.63767 0.64967 0.66432 0.68347 0.70022 0.78853 0.92463 0.94011 0.95374 0.96031 0.96594 0.97345 0.98679 0.99104 0.99320 1.00652 1.00869 1.01998 1.03132 1.03442 1.03876 1.04789 1.05656 1.06888 1.07691 1.08024 1.08508 1.09568 1.09676 1.10849 1.11465 1.12680 1.13142 1.16891 1.18567 1.21208 1.24188 1.25715 1.26110 1.26490 1.28139 1.28521 1.29589 1.30207 1.30360 1.31447 1.32424 1.32865 1.34199 1.35887 1.36074 1.37005 1.38313 1.38775 1.39819 1.40015 1.40269 1.41715 1.43355 1.43954 1.45055 1.45828 1.46112 1.47157 1.49844 1.50317 1.51791 1.52704 1.53693 1.55182 1.55437 1.57659 1.57709 1.58357 1.59341 1.60388 1.61654 1.63208 1.65711 1.68182 1.68347 1.70592 1.72564 1.74619 1.75319 1.77075 1.77884 1.81498 1.81802 1.85408 1.89086 1.98908 1.99653 2.00832 2.01169 2.01446 2.02739 2.02782 2.05888 2.08176 2.16270 2.18340 2.21115 2.23534 2.25972 2.27254 2.28470 2.29490 2.30441 2.31166 2.33532 2.34685 2.36883 2.37420 2.39481 2.43768 2.47485 2.48183 2.49847 2.54907 2.58718 2.59811 2.62132 2.64261 2.66954 2.69785 2.70415 2.71359 2.74305 2.76575 2.78230 2.82108 2.84994 2.90068 3.06267 3.06903 3.09566 3.09867 3.10123 3.11087 3.11367 3.12089 3.12848 3.13309 3.13431 3.16585 3.16651 3.17837 3.19416 3.22386 3.26174 3.27308 3.28267 3.29947 3.30171 3.30543 3.31363 3.32096 3.35634 3.36178 3.44766 3.65112 3.67581 3.68091 3.69550 3.70745 3.71194 3.73769 3.74668 3.78227 3.79900 3.80275 3.80614 3.82174 3.82499 3.84102 3.87162 3.87443 3.88795 3.89407 3.90008 3.90516 3.91857 3.92196 3.93584 3.94128 3.95162 3.98361 4.07862 4.24007 4.25526 4.38901 4.65232 4.66698 4.95669 4.97472 4.98588 4.99081 4.99833 5.01734 5.02854 5.04976 5.08965 5.32190 5.35998 5.36259 5.37601 5.40039 5.42962 5.44833 5.47209 5.54954 5.63415 5.63857 5.64601 5.65452 5.66845 5.67249 5.68835 5.75070 5.81575 6.31979 6.33802 6.38170 6.40867 6.42983 6.47848 6.54826 6.64953 6.68941 14.56726 49.85751 49.86247 49.87083 49.88696 49.89680 49.91515 49.92433 49.93858 49.96028 66.82826 66.83783 66.84880 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 0.984123 -0.468231 -0.413962 -0.320438 -0.846495 0.542683 0.511352 0.281579 0.308727 0.294966 -0.661202 0.373355 -0.764779 0.428250 0.277566 0.398357 -0.680655 0.314151 -0.664050 0.382612 -0.620462 0.341697 -0.685915 0.276236 0.404062 -0.560893 0.248470 0.357189 -0.785110 0.293858 0.452957 0.00000 -3.5091 0.5619 1.0755 3.7130 -74.7558 -67.5759 -81.8544 10.4854 -1.1060 -3.0847 -0.0271 7.1528 -7.1257 10.4854 -1.1060 -3.0847 27.7375 24.4280 7.1902 -73.0150 -37.7477 3.8530 -32.7043 -0.0154 5.9435 9.7338 -1747.1438 -1282.2224 -752.3372 135.2998 -27.2073 38.1084 57.5929 -86.4771 -60.0299 -544.8457 -440.5340 -322.0474 -60.0897 57.4850 -6.5725 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-245 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF180 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9926731 RMSD=1.841e-09 PG=C01 [X(B1F3H18O9)] 0 0.9694355278 -1.5646043613 -0.562700142 0 0.6211027989 -1.2001058482 0.7815180125 0 2.065724155 -0.7699231562 -0.9588478488 0 1.217505189 -2.9075304866 -0.6486444664 0 -0.1783326871 -1.225169335 -1.4664816706 0 -0.5561200015 -0.2560075273 -1.3708193622 0 -0.9437770553 -1.8870557383 -1.3976958285 0 0.8629269549 3.5404953655 -2.1626503428 0 3.8177311001 1.8567063984 -0.3014747989 0 1.1784847275 0.2813658522 1.7739692956 0 -2.1930658 -2.7655341996 -1.0292272947 0 -2.3414605611 -2.4760315764 -0.0936099292 0 -1.1397641876 1.0654104294 -1.2089253494 0 -0.5237464325 1.8286705592 -1.268307258 0 -2.0624647904 -3.7187908185 -1.0154707523 0 -1.6767452153 1.1692264214 -0.3970635519 0 2.8667872642 1.712398888 -0.273350207 0 2.7108724924 0.7963466546 -0.5760973366 0 0.6954922474 3.0745605136 -1.3385864224 0 1.5563781135 2.7381075336 -1.0242382539 0 1.3629130086 1.1689690405 2.1189862916 0 1.9365173184 1.5710078463 1.4469332538 0 -0.966678985 2.2664075457 2.8665240273 0 -1.0226941281 2.1893565765 3.8231297686 0 -0.0674367016 1.9399426253 2.6134386876 0 -2.1543297943 -1.6523113042 1.405956323 0 -1.1913015425 -1.5894452783 1.4842103893 0 -2.4566877123 -0.7250557357 1.3772826181 0 -2.6198926767 1.1248223891 1.1433890073 0 -3.4789998241 1.5574433705 1.1162127211 0 -2.0832365558 1.5869898463 1.842600745 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:.9694,-1.5646,-.5627;.6211,-1.2001,.7815;2.0657,-.7699,-.9588;1.2175,-2.9075,-.6486;-.1783,-1.2252,-1.4665;-.5561,-.256,-1.3708;-.9438,-1.8871,-1.3977;.8629,3.5405,-2.1627;3.8177,1.8567,-.3015;1.1785,.2814,1.774;-2.1931,-2.7655,-1.0292;-2.3415,-2.476,-.0936;-1.1398,1.0654,-1.2089;-.5237,1.8287,-1.2683;-2.0625,-3.7188,-1.0155;-1.6767,1.1692,-.3971;2.8668,1.7124,-.2733;2.7109,.7963,-.5761;.6955,3.0746,-1.3386;1.5564,2.7381,-1.0242;1.3629,1.169,2.119;1.9365,1.571,1.4469;-.9667,2.2664,2.8665;-1.0227,2.1894,3.8231;-.0674,1.9399,2.6134;-2.1543,-1.6523,1.406;-1.1913,-1.5894,1.4842;-2.4567,-.7251,1.3773;-2.6199,1.1248,1.1434;-3.479,1.5574,1.1162;-2.0832,1.587,1.8426; 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 CONF180 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 1081.3548067144 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) -0.0321942331 0.000000 1.435659 0.000000 1.410780 2.302360 0.000000 1.368348 2.305723 2.320575 0.000000 1.499803 2.386049 2.345364 2.334001 0.000000 2.166288 2.628637 2.703312 3.270758 1.044581 0.000000 2.112244 2.769426 3.240011 2.504713 1.014263 1.676699 0.000000 5.351003 5.585688 4.634174 6.632871 4.927518 4.129664 5.771278 0.000000 4.459416 4.553615 3.225035 5.438718 5.179163 4.973694 6.155438 3.876853 0.000000 2.985185 1.868259 3.059525 4.004952 3.822450 3.631435 4.389249 5.120398 3.708745 0.000000 3.414864 3.694443 4.703691 3.434676 2.573532 3.015626 1.571056 7.098574 7.617376 5.339369 0.000000 3.465945 3.342247 4.804448 3.627739 2.851062 3.122052 2.000263 7.123737 7.533357 4.845731 0.990562 0.000000 3.432682 3.492146 3.702181 4.653482 2.497487 1.453615 2.964979 3.323614 5.101605 3.858324 3.977169 3.902539 0.000000 3.773829 3.832225 3.681550 5.084048 3.079695 2.087448 3.741629 2.377616 4.447918 3.814078 4.893925 4.818139 0.982634 0.000000 3.746724 4.095666 5.073556 3.398663 3.157770 3.792916 2.180094 7.910194 8.134658 5.855423 0.962260 1.572297 4.876206 5.762457 0.000000 3.808351 3.504696 4.252291 5.005989 3.020269 2.057983 3.298389 3.897454 5.538144 3.695134 4.018527 3.717773 0.978900 1.588502 4.942056 0.000000 3.797686 3.826033 2.696949 4.919830 4.396092 4.098214 5.361029 3.305578 0.962242 3.014919 6.798923 6.685888 4.164895 3.535418 7.371980 4.577557 0.000000 2.933747 3.193130 1.736639 3.994260 3.636869 3.523106 4.607834 3.669115 1.557214 2.852408 6.077905 6.038818 3.911556 3.465199 6.585155 4.407072 0.977301 0.000000 4.711570 4.772122 4.098999 6.044330 4.389488 3.558125 5.225738 0.961359 3.508154 4.209896 6.522743 6.448420 2.724273 1.744627 7.338961 3.185008 2.775740 3.135826 0.000000 4.367018 4.432270 3.545418 5.668257 4.348835 3.680692 5.270900 1.555854 2.532385 3.742773 6.659461 6.576204 3.178240 2.283323 7.401867 3.647989 1.825673 2.303068 0.976289 0.000000 3.849505 2.819862 3.704903 4.929378 4.578528 4.229892 5.198765 4.920014 3.515359 0.969995 6.167378 5.648362 4.165227 3.932995 6.741530 3.945888 2.877538 3.036333 4.003940 3.518449 0.000000 3.847848 3.138816 3.359231 4.996572 4.558419 4.182219 5.324116 4.249773 2.584090 1.531255 6.480002 6.087109 4.095451 3.673121 7.073702 4.076447 1.960808 2.300517 3.399990 2.759224 0.970728 0.000000 5.494067 4.345689 5.748760 6.625459 5.620279 4.948355 5.952760 5.501214 5.752795 3.120223 6.480844 5.757008 4.252251 4.181463 7.217564 3.515538 4.986101 5.247581 4.593352 4.661153 2.681452 3.305657 0.000000 6.107070 4.841686 6.415838 7.140974 6.352316 5.759740 6.624227 6.419557 6.368103 3.561555 7.033213 6.232643 5.157377 5.128526 7.707100 4.390727 5.668924 5.935756 5.511721 5.518126 3.104258 3.845204 0.961337 0.000000 4.841984 3.699990 4.965378 5.982496 5.164880 4.575513 5.612761 5.122340 4.857796 2.237835 6.318926 5.656865 4.065115 3.910058 7.012160 3.499572 4.122499 4.381775 4.181856 4.062824 1.698465 2.347910 0.989580 1.561434 0.000000 3.693401 2.880528 4.917292 4.143215 3.512537 3.494914 3.062843 6.985988 7.134006 3.870684 2.677851 1.721114 3.905504 4.682705 3.184664 3.382313 6.273194 5.796090 6.164196 6.241072 4.564979 5.208310 4.347428 4.677792 4.326364 0.000000 2.976448 1.982466 4.153115 3.476891 3.140921 3.214453 2.907787 6.620856 6.336801 3.033114 2.950269 2.144392 3.782049 4.439088 3.397270 3.374184 5.518993 5.016357 5.768979 5.706993 3.812585 4.446696 4.102298 4.447282 3.872313 0.968245 0.000000 4.025754 3.170710 5.090356 4.729405 3.678044 3.374052 3.367439 6.461106 6.989424 3.792720 3.166124 2.289698 3.410063 4.154146 3.852678 2.710151 6.083187 5.730099 5.634649 5.819407 4.327448 4.957521 3.658800 4.065994 3.786663 0.975728 1.536166 0.000000 4.798649 4.005034 5.473981 5.847810 4.277277 3.533708 4.282276 5.375445 6.638244 3.941665 4.476306 3.817570 2.779873 3.271928 5.332166 1.806791 5.697021 5.610845 4.577495 4.974187 4.100790 4.588256 2.646796 3.296253 3.056223 2.828102 3.086143 1.871735 0.000000 5.688102 4.952468 6.361327 6.716239 5.030671 4.244662 4.961014 5.791007 7.439199 4.873723 4.994464 4.361948 3.334724 3.806970 5.864238 2.385129 6.497993 6.462020 5.074847 5.597368 4.959898 5.425623 3.142925 3.709468 3.745231 3.484426 3.907927 2.514574 0.962271 0.000000 5.003681 4.025823 5.533266 6.107529 4.742038 4.006843 4.885374 5.342106 6.284205 3.513999 5.215738 4.508185 3.236355 3.488290 6.026634 2.314273 5.384767 5.427587 4.478186 4.773954 3.482395 4.039211 1.660340 2.325960 2.186828 3.269371 3.318694 2.387790 0.995236 1.573743 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:1.2368,-1.4446,-.3981;.7119,-.411,-1.2451;.2357,-2.4256,-.2374;2.4028,-1.9428,-.9124;1.5141,-.8629,.9562;.7309,-.3182,1.3819;2.3584,-.3014,.9791;-3.0339,-1.2221,2.8182;-2.9003,-3.1003,-.5707;-1.0557,-.116,-1.7732;3.4933,.78,.8749;3.064,1.4263,.2592;-.3213,.4981,1.9645;-1.2109,.0863,2.0323;4.3191,.5022,.4664;-.4233,1.3776,1.5469;-2.4586,-2.3076,-.2506;-1.4994,-2.4943,-.2622;-2.7402,-.7534,2.032;-2.7902,-1.3864,1.2904;-2.008,.0625,-1.819;-2.413,-.6857,-1.3516;-2.4088,2.6088,-1.08;-2.5382,3.1205,-1.8835;-2.3511,1.6614,-1.36;1.9055,2.1682,-.7751;1.51,1.4036,-1.2183;1.164,2.5791,-.292;-.4211,2.9382,.6364;-.5252,3.7308,1.1719;-1.1821,2.9179,-.0047; 0.4856030 0.4141952 0.3134269 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= 3.41D-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= 733 733 733 733 733 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00006881790 -1013.04252186803 -0.042453050129 -1013.04272986334 -0.000207995311 -1013.04300156821 -0.000271704866 -1013.04301964346 -0.000018075257 -1013.04302092764 -0.000001284181 -1013.04302101421 -0.000000086563 -1013.04302102748 -0.000000013272 -1013.04302102756 -0.000000000086 -1013.04302102764 -0.000000000079 -1013.04302103 10 1.009740577087e+03 -4.565085912035e+03 1.460979701440e+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. PT3142.900S Fri Sep 30 00:41:12 2022 -24.65652 -24.65594 -24.63864 -19.16482 -19.16471 -19.14903 -19.14397 -19.14136 -19.13433 -19.13129 -19.12865 -19.12627 -6.86225 -1.20696 -1.16692 -1.15979 -1.06677 -1.05413 -1.04147 -1.03379 -1.03023 -1.02460 -1.01405 -1.01103 -1.00945 -0.59977 -0.58772 -0.57774 -0.56497 -0.55830 -0.55543 -0.55154 -0.54680 -0.54463 -0.53846 -0.52442 -0.51128 -0.49779 -0.45441 -0.45328 -0.43899 -0.43317 -0.42830 -0.42397 -0.41192 -0.40983 -0.40308 -0.39803 -0.38918 -0.38661 -0.37717 -0.37607 -0.36921 -0.35647 -0.34686 -0.34077 -0.34016 -0.33404 -0.33320 -0.32584 -0.32324 -0.01812 0.00002 0.01461 0.02432 0.03955 0.04997 0.05237 0.06635 0.07834 0.09076 0.09478 0.10163 0.10738 0.11420 0.12087 0.12814 0.12920 0.13509 0.14914 0.15143 0.15296 0.15709 0.16608 0.16901 0.17132 0.17882 0.18269 0.19016 0.19703 0.19961 0.20602 0.20899 0.21357 0.21690 0.22591 0.22657 0.22772 0.23645 0.24245 0.24755 0.25410 0.25889 0.26215 0.26510 0.26961 0.27768 0.28239 0.28478 0.28689 0.29218 0.29603 0.30152 0.30391 0.30872 0.31648 0.31845 0.32977 0.33814 0.34229 0.35141 0.35721 0.36424 0.37720 0.39245 0.39430 0.40338 0.41968 0.42174 0.42724 0.43657 0.44293 0.45744 0.46404 0.46954 0.47809 0.48583 0.49596 0.50207 0.50915 0.51256 0.51843 0.52165 0.52832 0.53720 0.54071 0.54846 0.55381 0.56937 0.57554 0.58037 0.58693 0.59591 0.60215 0.61031 0.61146 0.61682 0.63298 0.64087 0.65147 0.66362 0.66630 0.67717 0.68021 0.69442 0.69839 0.70491 0.71495 0.72187 0.74400 0.75328 0.75673 0.76490 0.78484 0.79659 0.79918 0.80933 0.81698 0.82248 0.83027 0.83675 0.84003 0.84524 0.86019 0.86114 0.87112 0.87616 0.88048 0.89222 0.89608 0.90634 0.91526 0.91799 0.92113 0.93553 0.94541 0.95565 0.96286 0.97342 0.97640 0.98354 0.98877 0.99569 1.00570 1.00711 1.01684 1.02319 1.02753 1.03480 1.04051 1.05582 1.06148 1.06832 1.07726 1.08572 1.08690 1.09404 1.09560 1.10070 1.10703 1.11075 1.12500 1.13045 1.13729 1.14210 1.14433 1.15057 1.16000 1.16646 1.17759 1.18248 1.18834 1.19538 1.20347 1.21476 1.22328 1.22629 1.23504 1.24208 1.24826 1.26277 1.26681 1.27187 1.28886 1.29238 1.29535 1.30051 1.30448 1.32478 1.33180 1.33874 1.34355 1.35778 1.36367 1.37917 1.38641 1.39126 1.39369 1.39933 1.40690 1.41525 1.42351 1.42864 1.44438 1.45206 1.46077 1.46920 1.47974 1.48925 1.49640 1.49828 1.51027 1.52342 1.53072 1.53793 1.54484 1.55038 1.57814 1.58049 1.58964 1.59299 1.60644 1.61670 1.61992 1.63237 1.64497 1.64916 1.66573 1.66736 1.67588 1.68029 1.71544 1.72005 1.74997 1.76323 1.77880 1.78675 1.79691 1.79883 1.81746 1.83260 1.85786 1.88432 1.89053 1.91059 1.93331 1.96113 1.98354 2.00402 2.01963 2.03745 2.07307 2.09550 2.10458 2.14223 2.15790 2.16205 2.18561 2.18769 2.20388 2.20730 2.23143 2.24834 2.27548 2.30659 2.32374 2.33515 2.36015 2.48322 2.52781 2.62576 2.63769 2.64508 2.68913 2.71528 2.72303 2.72921 2.73967 2.74637 2.76735 2.77804 2.79445 2.79994 2.81531 2.83418 2.84627 2.86431 2.88377 2.90387 2.90902 2.96879 2.98134 3.00800 3.04972 3.09821 3.11660 3.12518 3.14661 3.16164 3.17410 3.19462 3.19592 3.22232 3.22769 3.24334 3.26547 3.28555 3.29102 3.29977 3.31326 3.33068 3.34111 3.34659 3.36129 3.36755 3.37624 3.38323 3.39851 3.40304 3.40720 3.42816 3.43291 3.43765 3.44136 3.45402 3.46137 3.46755 3.48609 3.49475 3.50771 3.51316 3.52010 3.53184 3.54606 3.54823 3.57419 3.59460 3.60533 3.63776 3.67461 3.71969 3.74537 3.77993 3.78670 3.79594 3.83098 3.85701 3.90957 3.92651 3.95853 3.98907 3.99745 4.01217 4.01608 4.02843 4.08363 4.09110 4.10280 4.12164 4.12944 4.13850 4.15962 4.16213 4.20804 4.21221 4.21360 4.22635 4.26566 4.27283 4.30746 4.31866 4.33357 4.34254 4.34983 4.36673 4.36968 4.38399 4.43342 4.61596 4.61914 4.62687 4.62778 4.64371 4.65946 4.68011 4.69252 4.69904 4.70401 4.71198 4.71500 4.73854 4.74530 4.76694 4.77809 4.78747 4.80476 4.81665 4.82408 4.83292 4.84458 4.84578 4.85641 4.87348 4.88506 4.92466 4.96028 4.97499 4.98805 4.99385 5.03137 5.04828 5.06431 5.08171 5.08250 5.09298 5.11300 5.11468 5.12427 5.13457 5.13596 5.15929 5.16909 5.17187 5.18836 5.19620 5.20960 5.22553 5.22781 5.24136 5.24649 5.25164 5.26640 5.27550 5.27800 5.29023 5.29301 5.30614 5.31124 5.32269 5.34697 5.35055 5.36796 5.38291 5.39074 5.39797 5.41217 5.41985 5.42649 5.44147 5.45099 5.46435 5.46674 5.47246 5.48358 5.49548 5.50752 5.52820 5.53802 5.54747 5.54875 5.56405 5.57992 5.58160 5.58875 5.59458 5.59798 5.60859 5.61023 5.62012 5.65985 5.66300 5.68436 5.71203 5.71892 5.73127 5.74407 5.75934 5.77761 5.78120 5.78829 5.79453 5.82415 5.84749 5.85535 5.88311 5.90460 5.92040 6.09695 6.41053 6.48326 6.49719 6.53115 6.53582 6.61984 6.64546 6.65325 6.66393 6.66761 6.68073 6.71275 6.74812 6.76063 6.79554 6.80977 6.86429 6.90426 6.91369 6.91749 6.94478 6.95997 6.96792 6.96992 6.98293 6.98856 6.99955 7.01084 7.01752 7.02386 7.03155 7.04607 7.07125 7.08417 7.10355 7.10705 7.14802 7.16246 7.19278 7.24582 7.33584 7.37775 7.43557 7.45692 7.48541 7.66932 8.03350 8.05709 14.33305 14.36240 14.36365 14.37173 14.37454 14.37699 14.38746 14.39483 14.40109 14.40462 14.41480 14.41978 14.42185 14.42455 14.42966 14.43309 14.43578 14.44481 14.44699 14.45949 14.46232 14.46910 14.48176 14.48692 14.50137 14.52254 14.61368 14.64997 14.65293 14.65525 14.66189 14.67260 14.67581 14.69459 14.70835 14.77797 14.94283 15.02349 15.03112 15.04026 15.04599 15.05396 15.05942 15.08897 15.09756 16.01522 19.35033 19.35515 19.36655 19.37215 19.38222 19.39709 19.43935 19.44528 19.45472 19.47911 19.52214 19.58876 19.60067 19.63331 19.66807 49.98048 50.00006 50.01076 50.01743 50.02281 50.03871 50.04775 50.06872 50.12075 66.99509 67.06538 67.09084 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 1.086842 -0.438535 -0.426477 -0.318303 -1.044591 0.663930 0.519150 0.237233 0.269849 0.313453 -0.689364 0.446444 -0.825331 0.441273 0.227844 0.414988 -0.655321 0.384446 -0.645547 0.385829 -0.656171 0.326128 -0.719540 0.235778 0.472130 -0.664353 0.292111 0.369417 -0.755010 0.250808 0.500888 -0.00000 -3.4267 0.7063 1.1703 3.6893 -73.9142 -67.4913 -81.0565 10.1516 -0.8188 -2.8778 0.2398 6.6627 -6.9025 10.1516 -0.8188 -2.8778 26.1911 24.7645 7.5668 -70.4443 -35.4415 4.2909 -31.3115 0.3621 5.8279 9.0337 -1740.4824 -1282.3184 -746.4560 130.8249 -23.4368 36.1086 56.9427 -83.4281 -58.3467 -541.5434 -436.2188 -322.6557 -57.4428 56.1906 -6.1014 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-245 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF180 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.043021 RMSD=2.550e-09 Dipole=0.0213357,1.4499731,0.0622899 Quadrupole=5.254124,-2.7519765,-2.5021475,6.0990476,-4.9556909,-2.2110359 PG=C01[X(B1F3H18O9)] 0 0.9694355278 -1.5646043613 -0.562700142 0 0.6211027989 -1.2001058482 0.7815180125 0 2.065724155 -0.7699231562 -0.9588478488 0 1.217505189 -2.9075304866 -0.6486444664 0 -0.1783326871 -1.225169335 -1.4664816706 0 -0.5561200015 -0.2560075273 -1.3708193622 0 -0.9437770553 -1.8870557383 -1.3976958285 0 0.8629269549 3.5404953655 -2.1626503428 0 3.8177311001 1.8567063984 -0.3014747989 0 1.1784847275 0.2813658522 1.7739692956 0 -2.1930658 -2.7655341996 -1.0292272947 0 -2.3414605611 -2.4760315764 -0.0936099292 0 -1.1397641876 1.0654104294 -1.2089253494 0 -0.5237464325 1.8286705592 -1.268307258 0 -2.0624647904 -3.7187908185 -1.0154707523 0 -1.6767452153 1.1692264214 -0.3970635519 0 2.8667872642 1.712398888 -0.273350207 0 2.7108724924 0.7963466546 -0.5760973366 0 0.6954922474 3.0745605136 -1.3385864224 0 1.5563781135 2.7381075336 -1.0242382539 0 1.3629130086 1.1689690405 2.1189862916 0 1.9365173184 1.5710078463 1.4469332538 0 -0.966678985 2.2664075457 2.8665240273 0 -1.0226941281 2.1893565765 3.8231297686 0 -0.0674367016 1.9399426253 2.6134386876 0 -2.1543297943 -1.6523113042 1.405956323 0 -1.1913015425 -1.5894452783 1.4842103893 0 -2.4566877123 -0.7250557357 1.3772826181 0 -2.6198926767 1.1248223891 1.1433890073 0 -3.4789998241 1.5574433705 1.1162127211 0 -2.0832365558 1.5869898463 1.842600745