Gaussian 16 GINC-CIBELES2-230 LAMSABHI Optimization 9Agua-BF3 CONF57 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:-.491,-1.5855,-.4769;-1.8022,-1.7897,-.0261;.1942,-.8303,.5022;.1804,-2.751,-.7158;-.56,-.8061,-1.7517;.3459,-.7416,-2.2648;-1.013,.1189,-1.6809;2.8017,-1.3484,-.2268;2.3119,1.2334,1.638;.5827,-.3098,2.1923;-1.6514,1.4402,-1.4471;-.9973,2.0064,-.9809;1.655,-.656,-2.8711;1.8639,-1.457,-3.3578;-2.3572,1.293,-.8007;2.3049,-.6099,-2.1086;2.5617,1.5226,.7541;1.7725,1.9801,.4193;3.1634,-.6309,-.7524;2.9899,.185,-.2236;.8082,.2536,2.9467;.9363,-.3283,3.6975;-3.0633,.4791,.9416;-2.6817,-.3881,.7297;-3.9966,.3316,1.105;-1.1763,2.1504,2.3346;-.5517,1.5443,2.7668;-1.9032,1.5927,2.0157;.0774,2.8157,.1406;.1412,3.769,.0513;-.3907,2.6386,1.006; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212047/Gau-12613.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212047/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF57/ #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 CONF57 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 3 5 5 6 7 8 9 10 11 11 12 13 13 16 17 17 18 19 21 21 23 23 23 26 26 26 29 29 2 3 4 5 24 10 6 7 13 11 19 17 21 12 15 29 14 16 19 18 20 29 20 22 27 24 25 28 27 28 31 30 31 1.4016 1.4137 1.3661 1.4957 1.8192 1.8106 1.0431 1.0323 1.4453 1.4859 0.9601 0.963 0.9682 0.9828 0.9683 1.7515 0.9603 1.0029 1.6052 0.9717 1.7113 1.9102 0.9877 0.9586 1.8835 0.9708 0.9589 1.9338 0.9717 0.9701 1.6189 0.9596 0.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 1 1 6 3 7 7 12 6 6 14 9 9 18 8 8 16 10 10 22 24 24 25 27 27 28 21 23 12 12 12 18 18 30 1 1 1 1 1 1 2 3 5 5 5 10 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 27 28 29 29 29 29 29 29 3 4 5 4 5 5 24 10 6 7 7 21 12 15 15 14 16 16 18 20 20 16 20 20 22 27 27 25 28 28 28 31 31 26 26 18 30 31 30 31 31 107.9696 113.0619 107.875 109.7935 109.5283 108.556 118.2702 154.6979 114.2926 115.3879 111.0612 160.8307 107.5143 106.4403 104.8334 111.1153 105.7066 106.4263 104.2992 110.7681 111.9864 105.7162 104.9574 110.3425 106.7449 98.9882 125.9669 106.401 113.5641 125.3018 105.6197 103.9568 105.4977 159.0623 164.3993 115.8363 116.1186 100.6669 112.9039 102.224 106.7125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 11 13 17 17 2 26 5 5 11 13 17 17 2 26 6 7 12 16 18 20 24 31 6 7 12 16 18 20 24 31 13 11 29 19 29 19 23 29 13 11 29 19 29 19 23 29 9 9 3 1 1 1 9 1 9 9 3 1 1 1 9 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 175.8027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.2307 171.4714 171.2669 178.5116 175.0638 174.9054 172.3851 177.9393 183.485 188.3611 179.086 167.6537 182.2133 166.5438 179.2578 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 3 3 7 7 7 15 15 15 6 6 14 14 9 9 18 18 9 9 9 20 20 20 10 22 24 25 28 31 27 31 27 27 27 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 5 5 5 5 5 5 5 5 10 10 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 17 17 21 21 23 23 26 26 26 26 26 26 26 26 26 26 2 2 2 3 3 3 5 5 5 5 5 5 23 23 10 11 11 11 11 13 13 13 13 21 21 29 29 29 29 29 29 19 19 19 19 19 19 19 19 29 29 29 29 29 29 27 27 28 28 27 27 28 28 29 29 29 29 29 29 24 24 24 10 10 10 6 7 6 7 6 7 25 28 21 12 15 12 15 14 16 14 16 22 27 18 30 31 18 30 31 8 20 8 20 8 16 8 16 12 30 31 12 30 31 26 26 26 26 21 21 23 23 12 18 30 12 18 30 43.1545 164.8229 -75.1292 34.118 -89.5511 151.338 -169.6922 59.7188 73.0283 -57.5606 -46.8434 -177.4324 170.6661 -40.9329 -141.267 74.0893 -36.7907 -56.5997 -167.4797 79.8504 -34.4513 -149.1103 96.588 -174.9301 53.1156 8.0755 147.5628 -98.9142 117.9257 -102.587 10.9361 46.8535 -64.4864 -69.3378 179.3223 14.6791 126.5005 -100.0586 11.7628 -105.8088 113.1889 0.7042 11.0981 -129.9041 117.6111 -37.7257 -156.0968 67.5144 -159.1494 77.7453 -33.0707 -93.1353 16.5838 112.0444 -6.1416 -126.2544 2.2832 -115.9028 123.9843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1100.5855386881 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= 1.56D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 40 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00168 0.00195 0.00216 0.00334 0.00450 0.00547 0.00653 0.00780 0.00805 0.01051 0.01147 0.01275 0.01409 0.01621 0.01861 0.02060 0.02246 0.02425 0.02705 0.02797 0.03089 0.03308 0.03413 0.03740 0.03909 0.04220 0.04320 0.04426 0.04775 0.04919 0.05176 0.05328 0.05670 0.05728 0.06162 0.06502 0.06830 0.06942 0.07399 0.07697 0.08082 0.08482 0.08764 0.08943 0.09383 0.09638 0.10082 0.10182 0.10523 0.10648 0.11098 0.11772 0.12011 0.12391 0.12472 0.13482 0.13850 0.14834 0.15221 0.16753 0.17779 0.19312 0.20483 0.31109 0.38729 0.39259 0.40323 0.43596 0.45631 0.46572 0.48479 0.49104 0.50372 0.51295 0.52407 0.52682 0.53061 0.53224 0.54196 0.54721 0.55501 0.55549 0.55722 0.55834 0.56277 0.64530 -2.86264149e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 D54 D55 D56 D57 D58 D59 2.66515 2.71588 2.58066 2.83598 3.34746 3.32833 1.93678 1.93942 2.85919 2.85904 1.82538 1.83248 1.84357 1.85297 1.83849 3.41073 1.81739 1.88722 3.12615 1.83885 3.36968 3.63669 1.86073 1.81857 3.52270 1.84355 1.81852 3.61952 1.84215 1.83773 3.16424 1.81834 1.88190 1.88305 1.98164 1.86954 1.92026 1.90237 1.90506 2.38813 2.38739 2.02579 2.04839 1.93260 2.89072 2.02328 1.89563 1.84489 2.08792 1.83240 1.88288 1.81962 1.86574 2.05360 1.77139 1.80392 1.97694 1.86204 1.90408 2.16279 1.86636 1.93675 2.18244 1.83886 1.85168 1.92790 2.84217 2.83921 1.85742 2.13921 1.69712 2.06340 1.75284 1.87670 3.01198 3.17198 2.99538 2.87647 2.98039 2.92914 2.91601 2.89329 3.17753 3.17587 3.37352 3.18251 2.89261 3.27139 2.92423 3.15040 1.23340 -2.91675 -0.81240 -0.23806 -2.40846 1.78637 3.10154 0.75967 1.06847 -1.27341 -1.02929 2.91203 2.74193 -1.00787 -1.93654 1.46032 -0.61220 -0.93967 -3.01219 1.33075 -0.78151 -2.62046 1.55046 -2.49401 1.41421 0.12083 2.65468 -1.64998 2.11852 -1.63082 0.34771 0.58064 -1.29207 -1.60847 2.80201 0.26979 2.09818 -1.71242 0.11597 -1.61759 2.10501 0.10980 0.33212 -2.22847 2.05951 -0.87942 -3.09244 1.13807 -2.86701 1.49149 -0.55341 -1.38184 0.61065 1.70027 -0.16052 -2.36089 -0.23754 -2.09833 1.98448 -0.00000 0.00003 0.00002 0.00002 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00029 -0.00014 0.00004 0.00006 0.00026 0.00006 0.00001 -0.00004 -0.00019 0.00002 0.00001 0.00006 -0.00002 0.00002 0.00023 0.00000 0.00006 -0.00017 0.00000 -0.00023 0.00027 0.00002 -0.00000 -0.00024 -0.00004 0.00001 0.00019 0.00002 -0.00006 0.00039 0.00001 -0.00005 -0.00012 0.00005 0.00013 0.00001 -0.00014 0.00005 -0.00004 -0.00057 -0.00003 0.00024 0.00023 -0.00050 0.00011 0.00013 0.00001 -0.00075 -0.00053 -0.00021 -0.00002 -0.00002 -0.00016 -0.00007 -0.00009 -0.00034 -0.00002 -0.00007 -0.00046 -0.00004 0.00019 0.00038 0.00012 0.00015 0.00039 -0.00002 -0.00022 -0.00001 -0.00000 0.00010 0.00000 -0.00014 0.00005 0.00004 0.00019 -0.00051 0.00019 0.00020 -0.00013 -0.00023 -0.00038 -0.00003 -0.00026 0.00002 -0.00031 -0.00025 0.00021 0.00085 -0.00039 0.00153 0.00150 0.00168 -0.00068 -0.00068 -0.00066 -0.00002 -0.00064 0.00012 -0.00051 0.00016 -0.00047 -0.00089 -0.00059 -0.00046 0.00066 0.00038 0.00009 -0.00018 -0.00191 -0.00063 -0.00131 -0.00003 0.00069 0.00137 0.00009 0.00009 0.00024 0.00018 0.00018 0.00033 -0.00059 -0.00041 0.00079 0.00096 0.00045 0.00021 0.00060 0.00036 -0.00003 -0.00008 0.00002 -0.00013 -0.00018 -0.00007 -0.00194 -0.00140 -0.00164 -0.00105 0.00160 0.00103 0.00110 0.00153 0.00006 0.00010 0.00000 -0.00024 -0.00020 -0.00030 0.00000 -0.00004 0.00007 0.00002 -0.00016 0.00023 0.00002 0.00006 0.00004 -0.00023 0.00001 -0.00002 -0.00004 -0.00002 -0.00000 -0.00004 0.00002 0.00007 -0.00025 -0.00001 -0.00014 0.00014 0.00002 0.00002 0.00006 0.00007 0.00000 -0.00014 -0.00003 0.00005 0.00018 0.00001 -0.00003 0.00002 -0.00003 -0.00006 -0.00007 0.00019 -0.00005 0.00025 -0.00014 -0.00005 -0.00006 -0.00014 0.00006 0.00009 -0.00005 0.00006 0.00007 -0.00005 0.00003 0.00007 -0.00002 -0.00004 -0.00032 0.00008 -0.00008 -0.00001 0.00003 -0.00040 -0.00000 0.00022 0.00004 -0.00016 -0.00000 0.00006 0.00002 -0.00012 -0.00022 0.00022 -0.00023 0.00020 -0.00001 -0.00010 -0.00015 0.00005 0.00016 0.00033 0.00009 0.00027 -0.00038 0.00019 0.00014 0.00015 0.00005 -0.00014 0.00006 -0.00009 -0.00021 0.00011 0.00016 0.00007 -0.00005 -0.00018 -0.00012 -0.00014 -0.00009 0.00027 -0.00018 0.00018 -0.00019 0.00017 -0.00048 -0.00007 0.00030 -0.00015 -0.00022 0.00012 0.00005 0.00028 0.00022 -0.00007 -0.00013 -0.00054 -0.00004 -0.00021 0.00014 -0.00011 -0.00018 0.00016 -0.00009 0.00013 0.00016 -0.00001 0.00002 0.00009 -0.00017 -0.00003 -0.00028 0.00009 -0.00022 -0.00017 0.00014 -0.00018 -0.00013 -0.00054 -0.00020 0.00033 0.00063 0.00061 0.00062 -0.00010 -0.00016 -0.00024 -0.00000 -0.00012 -0.00011 0.00013 0.00001 -0.00004 0.00025 -0.00007 0.00006 -0.00010 0.00049 0.00008 0.00006 0.00000 -0.00043 0.00003 -0.00001 0.00003 -0.00004 0.00001 0.00019 0.00003 0.00013 -0.00043 -0.00001 -0.00037 0.00041 0.00005 0.00001 -0.00018 0.00003 0.00001 0.00006 -0.00001 -0.00000 0.00057 0.00001 -0.00008 -0.00010 0.00002 0.00007 -0.00006 0.00007 -0.00000 0.00022 -0.00070 -0.00008 0.00018 0.00009 -0.00042 0.00021 0.00008 0.00007 -0.00069 -0.00059 -0.00019 0.00005 -0.00005 -0.00019 -0.00039 -0.00000 -0.00043 -0.00003 -0.00002 -0.00086 -0.00005 0.00040 0.00041 -0.00004 0.00015 0.00045 0.00001 -0.00034 -0.00023 0.00022 -0.00013 0.00021 -0.00015 -0.00005 -0.00011 0.00024 -0.00035 0.00053 0.00029 0.00014 -0.00061 -0.00018 0.00010 -0.00011 0.00007 -0.00045 -0.00018 0.00012 0.00064 -0.00027 0.00169 0.00157 0.00163 -0.00086 -0.00079 -0.00079 -0.00010 -0.00037 -0.00006 -0.00033 -0.00003 -0.00030 -0.00137 -0.00067 -0.00017 0.00051 0.00016 0.00021 -0.00014 -0.00163 -0.00041 -0.00138 -0.00017 0.00014 0.00132 -0.00012 0.00023 0.00013 -0.00000 0.00035 0.00025 -0.00046 -0.00026 0.00078 0.00098 0.00053 0.00004 0.00058 0.00008 0.00006 -0.00031 -0.00015 0.00001 -0.00036 -0.00020 -0.00248 -0.00161 -0.00131 -0.00042 0.00220 0.00164 0.00101 0.00137 -0.00018 0.00010 -0.00012 -0.00036 -0.00008 -0.00029 2.66511 2.71613 2.58059 2.83604 3.34736 3.32882 1.93686 1.93948 2.85919 2.85861 1.82541 1.83248 1.84360 1.85292 1.83850 3.41091 1.81742 1.88734 3.12572 1.83885 3.36931 3.63710 1.86077 1.81858 3.52252 1.84358 1.81853 3.61957 1.84214 1.83772 3.16482 1.81835 1.88182 1.88295 1.98166 1.86962 1.92020 1.90244 1.90506 2.38834 2.38669 2.02571 2.04857 1.93270 2.89030 2.02348 1.89571 1.84496 2.08723 1.83181 1.88269 1.81967 1.86570 2.05341 1.77100 1.80392 1.97651 1.86200 1.90407 2.16193 1.86632 1.93715 2.18286 1.83883 1.85183 1.92835 2.84218 2.83887 1.85718 2.13944 1.69699 2.06361 1.75269 1.87665 3.01187 3.17222 2.99502 2.87700 2.98068 2.92928 2.91540 2.89311 3.17763 3.17577 3.37360 3.18206 2.89242 3.27151 2.92487 3.15013 1.23509 -2.91519 -0.81077 -0.23892 -2.40925 1.78558 3.10144 0.75929 1.06840 -1.27374 -1.02932 2.91173 2.74055 -1.00854 -1.93671 1.46083 -0.61204 -0.93945 -3.01232 1.32913 -0.78192 -2.62184 1.55030 -2.49387 1.41553 0.12071 2.65490 -1.64985 2.11852 -1.63047 0.34795 0.58018 -1.29233 -1.60769 2.80299 0.27032 2.09822 -1.71184 0.11606 -1.61752 2.10470 0.10965 0.33213 -2.22883 2.05931 -0.88190 -3.09404 1.13676 -2.86744 1.49369 -0.55177 -1.38083 0.61202 1.70008 -0.16042 -2.36101 -0.23790 -2.09841 1.98419 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000011 0.001525 0.000422 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.339440e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 3 5 5 6 7 8 9 10 11 11 12 13 13 16 17 17 18 19 21 21 23 23 23 26 26 26 29 29 2 3 4 5 24 10 6 7 13 11 19 17 21 12 15 29 14 16 19 18 20 29 20 22 27 24 25 28 27 28 31 30 31 1.4103 1.4372 1.3656 1.5007 1.7714 1.7613 1.0249 1.0263 1.513 1.5129 0.9659 0.9697 0.9756 0.9805 0.9729 1.8049 0.9617 0.9987 1.6543 0.9731 1.7832 1.9245 0.9847 0.9623 1.8641 0.9756 0.9623 1.9154 0.9748 0.9725 1.6744 0.9622 0.9959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 1 1 6 3 7 7 12 6 6 14 9 9 18 8 8 16 10 10 22 24 24 25 27 27 28 21 23 12 12 12 18 18 30 1 1 1 1 1 1 2 3 5 5 5 10 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 27 28 29 29 29 29 29 29 3 4 5 4 5 5 24 10 6 7 7 21 12 15 15 14 16 16 18 20 20 16 20 20 22 27 27 25 28 28 28 31 31 26 26 18 30 31 30 31 31 107.8908 113.5397 107.1169 110.0228 108.9979 109.1518 136.8296 136.7872 116.0691 117.3643 110.7299 165.6262 115.9252 108.6118 105.7046 119.6289 104.989 107.8811 104.2568 106.8992 117.6629 101.4934 103.357 113.2703 106.6868 109.0959 123.919 106.9346 110.9678 125.0447 105.3592 106.0934 110.4605 162.8442 162.6746 106.4221 122.5678 97.2379 118.2242 100.4303 107.5269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 11 13 17 17 2 26 5 5 11 13 17 17 2 6 7 12 16 18 20 24 31 6 7 12 16 18 20 24 13 11 29 19 29 19 23 29 13 11 29 19 29 19 23 9 9 3 1 1 1 9 1 9 9 3 1 1 1 9 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.5738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.7409 171.6224 164.8098 170.764 167.8275 167.0751 165.7735 182.059 181.964 193.2887 182.3443 165.7341 187.4368 167.5458 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 3 3 7 7 7 15 15 15 6 6 14 14 9 9 18 18 9 9 9 20 20 20 10 22 24 25 28 31 27 31 27 27 27 28 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 5 5 5 5 5 5 5 5 10 10 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 17 17 21 21 23 23 26 26 26 26 26 26 26 26 26 2 2 2 3 3 3 5 5 5 5 5 5 23 23 10 11 11 11 11 13 13 13 13 21 21 29 29 29 29 29 29 19 19 19 19 19 19 19 19 29 29 29 29 29 29 27 27 28 28 27 27 28 28 29 29 29 29 29 24 24 24 10 10 10 6 7 6 7 6 7 25 28 21 12 15 12 15 14 16 14 16 22 27 18 30 31 18 30 31 8 20 8 20 8 16 8 16 12 30 31 12 30 31 26 26 26 26 21 21 23 23 12 18 30 12 18 70.6686 -167.1177 -46.5473 -13.6397 -137.9945 102.3517 177.705 43.5257 61.2186 -72.9608 -58.9738 166.8469 157.1008 -57.7469 -110.9558 83.6702 -35.0764 -53.8389 -172.5856 76.2466 -44.7771 -150.1412 88.8351 -142.8962 81.0283 6.9232 152.1019 -94.5369 121.3823 -93.4391 19.9221 33.2683 -74.0303 -92.1584 160.5431 15.4576 120.2168 -98.1144 6.6447 -92.6808 120.608 6.2912 19.029 -127.6822 118.001 -50.3871 -177.1837 65.2065 -164.2677 85.4563 -31.7079 -79.1737 34.9878 97.4181 -9.1972 -135.2691 -13.6102 -120.2254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0336243180 0 0 0 0 0 0 0 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:-.491,-1.5855,-.4769;-1.8022,-1.7898,-.0261;.1942,-.8303,.5022;.1804,-2.751,-.7158;-.56,-.8061,-1.7517;.3459,-.7416,-2.2648;-1.013,.1189,-1.681;2.8017,-1.3484,-.2268;2.3119,1.2334,1.638;.5827,-.3098,2.1923;-1.6514,1.4402,-1.4471;-.9973,2.0064,-.9809;1.655,-.656,-2.8711;1.8639,-1.457,-3.3578;-2.3572,1.2929,-.8007;2.3049,-.6099,-2.1086;2.5617,1.5226,.7541;1.7725,1.9801,.4193;3.1634,-.6309,-.7524;2.9899,.185,-.2236;.8082,.2536,2.9467;.9363,-.3283,3.6975;-3.0633,.4791,.9416;-2.6817,-.3881,.7297;-3.9966,.3316,1.105;-1.1763,2.1504,2.3346;-.5517,1.5443,2.7668;-1.9032,1.5927,2.0157;.0774,2.8157,.1406;.1412,3.769,.0513;-.3907,2.6386,1.006; 0.000000 1.401568 0.000000 1.413683 2.277157 0.000000 1.366093 2.308820 2.274346 0.000000 1.495738 2.342766 2.376840 2.324638 0.000000 2.146884 3.274935 2.772597 2.542542 1.043128 0.000000 2.151055 2.646610 2.669153 3.254513 1.032347 1.711092 0.000000 3.310710 4.629432 2.756627 3.012891 3.731049 3.248552 4.338155 0.000000 4.502795 5.369772 3.167554 5.094971 4.888474 4.795625 4.828277 3.222324 0.000000 3.147226 3.577619 1.810623 3.818126 4.136085 4.484278 4.210971 3.443079 2.383018 0.000000 3.382677 3.531942 3.515869 4.632083 2.515853 3.068860 1.485950 5.394083 5.026796 4.615155 0.000000 3.662208 3.996275 3.415549 4.908117 2.948752 3.317209 2.013176 5.124056 4.290313 4.234459 0.982780 0.000000 3.346855 4.618710 3.680146 3.347942 2.486378 1.445267 3.022459 2.964237 4.932904 5.187288 4.165855 4.206663 0.000000 3.723119 4.965085 4.252102 3.389514 2.979730 2.002714 3.683996 3.270279 5.691890 5.810476 4.939826 5.082444 0.960276 0.000000 3.445718 3.226629 3.565881 4.774940 2.922346 3.686410 1.990013 5.824160 5.267935 4.491142 0.968326 1.546213 4.917623 5.649673 0.000000 3.380960 4.753667 3.364452 3.322238 2.893689 1.969632 3.423768 2.081671 4.175512 4.642583 4.504741 4.361302 1.002927 1.572475 5.202535 0.000000 4.527098 5.533919 3.347317 5.108286 4.631074 4.376143 4.547336 3.043468 0.962963 3.056553 4.754236 3.988827 4.325596 5.125757 5.163888 3.578934 0.000000 4.317430 5.214312 3.224331 5.119221 4.232805 4.080148 3.953998 3.543450 1.527672 3.130988 3.936806 3.103710 4.217797 5.107745 4.360624 3.658135 0.971729 0.000000 3.786989 5.150492 3.229475 3.659744 3.859103 3.199671 4.343525 0.960108 3.148808 3.928635 5.287185 4.931398 2.600873 3.026425 5.846389 1.605190 2.696199 3.181997 0.000000 3.913511 5.186858 3.061622 4.093342 3.989905 3.466452 4.260461 1.544924 2.241543 3.446167 4.961326 4.448474 3.081978 3.713174 5.491123 2.157401 1.711302 2.262291 0.987666 0.000000 4.097719 4.452743 2.743605 4.778634 5.006943 5.325789 4.974913 4.075731 2.221149 0.968185 5.173332 4.664532 5.949040 6.617216 5.014278 5.342402 3.080940 3.209089 4.473514 3.849039 0.000000 4.587347 4.847732 3.318565 5.090966 5.671074 6.005762 5.738273 4.463256 2.927916 1.546293 6.024260 5.574716 6.615953 7.205029 5.806037 5.971856 3.838139 4.095718 4.985291 4.455993 0.958574 0.000000 3.590481 2.770266 3.538218 4.868482 3.895121 4.836722 3.348346 6.253279 5.472300 3.934464 2.936527 3.208885 6.171547 6.819901 2.048573 6.269519 5.724006 5.090243 6.547747 6.171349 4.365719 4.923796 0.000000 2.772900 1.819166 2.918584 3.983030 3.291443 4.272995 2.975388 5.648453 5.328183 3.577929 3.023673 3.390676 5.643130 6.205893 2.296376 5.742032 5.580685 5.054134 6.034908 5.779642 4.184004 4.679881 0.970827 0.000000 4.297328 3.254940 4.390495 5.501372 4.611395 5.600403 4.087621 7.128366 6.394859 4.750168 3.638963 4.018902 6.980379 7.580325 2.691371 7.135972 6.674787 6.039066 7.459322 7.113246 5.146290 5.611662 0.958929 1.545243 0.000000 4.725567 4.635619 3.757726 5.930328 5.081146 5.642281 4.503132 5.884494 3.673351 3.027725 3.877074 3.323456 6.556810 7.393238 3.458300 6.283294 4.106661 3.520354 6.008175 5.269220 2.812594 3.530556 2.879937 3.359353 3.574055 0.000000 4.507881 4.525444 3.365055 5.577974 5.093223 5.598957 4.693291 5.345572 3.093692 2.248292 4.356318 3.802280 6.441826 7.235622 4.006255 6.047323 3.707370 3.332069 5.560424 4.830466 1.883515 2.566571 3.282338 3.524243 4.012420 0.971723 0.000000 4.278787 3.952166 3.544072 5.538004 4.663801 5.369340 4.077936 5.984545 4.247130 3.135337 3.475320 3.157740 6.449658 7.236436 2.868471 6.290352 4.640178 4.026041 6.186791 5.562211 3.164066 3.818571 1.933771 2.486567 2.608104 0.970063 1.546893 0.000000 4.480481 4.977047 3.665727 5.633079 4.135708 4.302587 3.432151 4.989634 3.120659 3.772771 2.720650 1.751513 4.859184 5.803981 3.021966 4.664210 2.867036 1.910237 4.711631 3.941530 3.869407 4.824349 3.995674 4.268934 4.868124 2.613106 2.984846 2.989084 0.000000 5.417460 5.889160 4.621617 6.565031 4.967241 5.074611 4.201893 5.774395 3.695747 4.627685 3.298815 2.338457 5.514785 6.473102 3.619189 5.340548 3.376230 2.448787 5.398039 4.586487 4.602783 5.542101 4.678066 5.070459 5.481501 3.093380 3.578136 3.574117 0.959576 0.000000 4.477957 4.761091 3.553767 5.686676 4.415792 4.760941 3.735752 5.254305 3.110919 3.323893 3.007259 2.171508 5.483734 6.395325 2.990347 5.245901 3.166283 2.336049 5.139371 4.354378 3.300272 4.219964 3.436619 3.806005 4.281913 1.618900 2.079406 2.097880 0.999714 1.572242 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:-.9499,-1.349,-.7016;-.0618,-2.3897,-1.0059;-.3003,-.1252,-.9822;-2.1205,-1.4225,-1.4019;-1.2634,-1.4252,.7589;-2.0444,-.8044,1.0632;-.4519,-1.3374,1.391;-2.4801,1.5561,-1.1258;.3881,2.9503,-.6641;.8212,.9598,-1.9006;.7847,-1.1641,2.1966;1.0287,-.2127,2.1629;-3.0939,.1306,1.3997;-3.9584,-.2269,1.183;1.4914,-1.6185,1.7151;-2.9555,.9218,.7991;-.1342,3.0234,.1416;.3506,2.4877,.7914;-2.6029,2.0347,-.3026;-1.7236,2.4415,-.1106;1.4784,1.6445,-2.0922;1.546,1.7031,-3.0466;2.5024,-2.0548,-.0123;1.6754,-2.2173,-.4942;3.0359,-2.8448,-.1162;3.2573,.7224,-.1184;2.8404,1.0816,-.9193;3.1492,-.2399,-.1768;1.5816,1.4017,1.7682;2.0249,1.8803,2.4719;2.2758,1.1961,1.0787; 0.5093864 0.4283589 0.3460159 -24.65704 -24.65533 -24.64140 -19.16668 -19.16290 -19.16078 -19.15048 -19.14500 -19.14444 -19.13721 -19.12895 -19.12816 -6.86751 -1.21374 -1.16980 -1.16475 -1.06809 -1.05829 -1.05464 -1.04705 -1.03992 -1.03014 -1.02366 -1.02066 -1.00975 -0.60163 -0.59127 -0.58333 -0.57732 -0.56662 -0.55933 -0.55474 -0.55367 -0.54183 -0.53951 -0.53630 -0.51484 -0.50350 -0.46067 -0.45342 -0.43981 -0.43789 -0.42824 -0.42549 -0.42332 -0.41519 -0.40935 -0.40364 -0.39722 -0.38706 -0.38243 -0.37757 -0.37054 -0.36151 -0.35639 -0.34789 -0.34491 -0.33934 -0.33617 -0.32790 -0.32076 -0.02450 -0.00107 0.00702 0.01747 0.04581 0.04942 0.06194 0.07059 0.07614 0.08016 0.09733 0.10329 0.10996 0.11332 0.12031 0.12790 0.13422 0.14820 0.14936 0.15306 0.15548 0.15810 0.16506 0.16886 0.17777 0.18767 0.18914 0.19353 0.19881 0.20339 0.20500 0.20768 0.21385 0.21565 0.22523 0.23033 0.23613 0.24010 0.24699 0.25193 0.26135 0.26251 0.26318 0.27252 0.27501 0.28063 0.28515 0.29115 0.29374 0.30073 0.30579 0.30766 0.31050 0.31737 0.31999 0.33414 0.33884 0.35396 0.35779 0.37342 0.37947 0.38481 0.40194 0.42017 0.42651 0.42809 0.44105 0.45236 0.45294 0.46864 0.48483 0.49601 0.50602 0.51405 0.52575 0.53122 0.53449 0.54428 0.54878 0.55802 0.56584 0.56770 0.57708 0.58774 0.59631 0.59955 0.61260 0.61904 0.63288 0.63922 0.65983 0.66791 0.68752 0.69355 0.70755 0.77282 0.91262 0.92162 0.93356 0.94894 0.95539 0.96543 0.97372 0.97797 0.99135 1.00114 1.00790 1.01410 1.01594 1.02170 1.02900 1.03327 1.03746 1.04674 1.05496 1.06029 1.07949 1.08363 1.10544 1.11024 1.11851 1.13330 1.14953 1.16140 1.18389 1.22121 1.22575 1.23541 1.25759 1.26437 1.27801 1.29456 1.29953 1.30518 1.31129 1.31872 1.33370 1.33660 1.34559 1.35282 1.36835 1.37245 1.38695 1.38971 1.40458 1.41034 1.41302 1.43139 1.44461 1.44578 1.45712 1.47230 1.48802 1.49798 1.51109 1.52050 1.52939 1.53846 1.55655 1.56523 1.56876 1.58448 1.59603 1.60217 1.63154 1.63658 1.64987 1.67731 1.68560 1.69570 1.69965 1.72065 1.72484 1.74255 1.75217 1.76710 1.78445 1.79650 1.81591 1.83038 1.88927 1.97128 1.99705 2.00438 2.00524 2.01606 2.03163 2.04610 2.07887 2.10603 2.13485 2.15693 2.18857 2.24081 2.25520 2.25944 2.28503 2.29717 2.32440 2.33516 2.36818 2.39372 2.41833 2.42422 2.45028 2.45723 2.46404 2.48173 2.56577 2.59735 2.60955 2.63575 2.64122 2.66583 2.68239 2.68821 2.72632 2.76141 2.77300 2.78340 2.81030 2.83398 2.87116 2.89407 3.04800 3.05523 3.07493 3.09310 3.10550 3.10959 3.11858 3.12422 3.13615 3.13966 3.14289 3.14728 3.16561 3.18757 3.19189 3.21740 3.24800 3.26933 3.28973 3.29276 3.30167 3.31167 3.32977 3.33336 3.34119 3.36286 3.46742 3.59691 3.65676 3.66920 3.69575 3.69925 3.72537 3.72800 3.76802 3.77401 3.79837 3.80187 3.80971 3.83226 3.83856 3.84598 3.87558 3.88572 3.88733 3.90060 3.90654 3.91370 3.91702 3.92236 3.93671 3.94258 3.95838 3.98371 4.09301 4.25682 4.27751 4.40940 4.66614 4.69826 4.96920 4.97436 4.99153 4.99601 5.00270 5.01445 5.01977 5.06036 5.10085 5.32361 5.35222 5.37406 5.40024 5.40918 5.41333 5.46529 5.47871 5.59150 5.63126 5.64237 5.66078 5.66707 5.67848 5.68070 5.70118 5.71531 5.84769 6.32284 6.35277 6.38087 6.42354 6.43736 6.49688 6.52918 6.65978 6.71881 14.58361 49.86984 49.87395 49.88539 49.89825 49.91980 49.92436 49.93640 49.94722 49.96653 66.83198 66.84291 66.85820 1-A. 3.2832 -0.6273 -1.0824 3.5135 -75.9138 -87.0041 -74.4081 -3.1528 -2.1697 -3.6750 3.1948 -7.8954 4.7006 -3.1528 -2.1697 -3.6750 -38.6098 -49.3990 -43.8060 55.3393 -43.6124 10.5066 31.2767 39.0774 -1.0743 15.7609 -1783.5720 -1519.0095 -735.0865 -38.0227 -29.4215 -36.7660 -6.9183 -0.3525 -1.1149 -509.1439 -417.6504 -343.2091 -2.8595 -2.8812 45.6893 0 0 0 0 0 0 0 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:-.4912,-1.8424,-.4342;-1.7284,-1.6851,.2244;.5454,-1.4179,.4663;-.2539,-3.1211,-.8508;-.5063,-.9309,-1.6263;.3507,-.9098,-2.188;-.8752,.0171,-1.4906;2.5554,-1.152,-.1488;2.0737,1.2802,1.6103;.6435,-.5247,1.9811;-1.4824,1.3875,-1.2851;-.8841,2.0703,-.9145;1.6825,-.7388,-2.8853;2.0007,-1.4263,-3.4778;-2.2173,1.3099,-.6523;2.3487,-.6366,-2.1484;2.4563,1.6702,.8091;1.7568,2.2555,.47;3.0983,-.5517,-.6761;2.9782,.3167,-.2279;.8032,.1385,2.6784;1.0414,-.3484,3.4736;-3.1092,.5618,.8757;-2.753,-.3368,.7441;-4.0577,.4703,1.0105;-1.1677,2.1052,2.2966;-.5404,1.4289,2.6121;-1.9386,1.6096,1.9713;.0681,3.1347,.1892;.061,4.0942,.117;-.403,2.8939,1.0329; 0.000000 1.410336 0.000000 1.437183 2.302149 0.000000 1.365627 2.322155 2.296614 0.000000 1.500737 2.342467 2.392059 2.337067 0.000000 2.157427 3.277672 2.709425 2.653947 1.024901 0.000000 2.172877 2.562507 2.811879 3.262470 1.026298 1.687704 0.000000 3.136851 4.332912 2.118768 3.501753 3.406702 3.012835 3.864715 0.000000 4.528695 5.016893 3.305168 5.553906 4.692623 4.710737 4.461706 3.040023 0.000000 2.976115 3.171453 1.761276 3.945407 3.807893 4.197001 3.827852 2.930088 2.332515 0.000000 3.484151 3.432217 3.879392 4.693160 2.538598 3.074583 1.512938 4.903432 4.586981 4.340949 0.000000 3.961652 4.014090 4.014671 5.229918 3.107546 3.468041 2.132517 4.774843 3.968282 4.177548 0.980549 0.000000 3.457064 4.711680 3.603812 3.682968 2.532394 1.513016 3.009751 2.901899 4.943647 4.980699 4.135025 4.285144 0.000000 3.955575 5.261103 4.204024 3.854432 3.155713 2.157053 3.781953 3.386015 5.763579 5.696882 4.985696 5.207532 0.961724 0.000000 3.600545 3.158696 4.040331 4.850552 2.982817 3.725526 2.043289 5.393725 4.851044 4.299334 0.972887 1.557055 4.938773 5.767226 0.000000 3.529553 4.832398 3.270915 3.824903 2.917255 2.016968 3.354668 2.075216 4.228152 4.469111 4.418113 4.393271 0.998673 1.584948 5.184129 0.000000 4.750962 5.395444 3.647637 5.749487 4.633968 4.480153 4.372637 2.981935 0.969708 3.078512 4.469714 3.780040 4.477789 5.307845 4.909926 3.752283 0.000000 4.760643 5.266361 3.867980 5.890239 4.434979 4.365821 3.972591 3.554069 1.533615 3.354444 3.784915 2.987484 4.497689 5.403690 4.236343 3.945947 0.973080 0.000000 3.822168 5.039069 2.927916 4.227207 3.746969 3.156423 4.095825 0.965948 3.103754 3.617687 5.011410 4.774018 2.630600 3.133545 5.632174 1.654287 2.748640 3.315685 0.000000 4.091584 5.134534 3.067463 4.759502 3.956468 3.499928 4.066042 1.530376 2.263906 3.322433 4.707516 4.296901 3.139209 3.815146 5.306505 2.234561 1.783158 2.395348 0.984653 0.000000 3.910008 3.969523 2.717128 4.919208 4.624865 4.998560 4.495868 3.567768 2.014542 0.975575 4.742756 4.414527 5.700739 6.463914 4.646447 5.127161 2.927939 3.204369 4.122736 3.634434 0.000000 4.455489 4.473867 3.230148 5.297745 5.361284 5.731083 5.333859 4.007499 2.681427 1.554674 5.659332 5.367777 6.403084 7.099606 5.512875 5.779197 3.629914 4.039049 4.636012 4.230253 0.962345 0.000000 3.788189 2.716543 4.176517 4.969713 3.906867 4.850055 3.299544 6.006225 5.283794 4.060197 2.828014 3.229833 6.228794 7.001220 1.920964 6.353802 5.675176 5.168274 6.494752 6.191502 4.328566 4.980459 0.000000 2.961587 1.771401 3.482128 4.067171 3.319551 4.307946 2.940271 5.444313 5.163474 3.619550 2.950513 3.469577 5.745266 6.450513 2.224530 5.872295 5.582841 5.208900 6.025008 5.849613 4.076039 4.674076 0.975564 0.000000 4.489537 3.269498 5.004992 5.552681 4.639906 5.618643 4.072978 6.907140 6.213626 4.902325 3.569789 4.041954 7.041983 7.774721 2.618588 7.228147 6.626562 6.106261 7.422767 7.145662 5.149795 5.721629 0.962320 1.557144 0.000000 4.847530 4.356001 4.324005 6.168928 5.004467 5.613110 4.334588 5.518194 3.414417 3.208760 3.666447 3.223821 6.562343 7.473545 3.229627 6.296084 3.941422 3.451309 5.839094 5.173006 2.810331 3.505035 2.858435 3.299484 3.560718 0.000000 4.470392 4.099986 3.726720 5.725154 4.851240 5.413388 4.351766 4.885509 2.803488 2.369946 4.009678 3.600931 6.313695 7.190078 3.671885 5.939399 3.505602 3.247936 5.289252 4.656565 1.864132 2.530456 3.219615 3.391553 3.981834 0.974823 0.000000 4.449486 3.735111 4.195386 5.760430 4.631251 5.374727 3.956204 5.684815 4.041946 3.350003 3.295687 3.106775 6.497240 7.377489 2.655350 6.355974 4.546314 4.040622 6.086917 5.539195 3.190889 3.869233 1.915367 2.440832 2.590651 0.972482 1.548610 0.000000 5.047079 5.143784 4.585922 6.349815 4.489444 4.699826 3.664799 4.967527 3.079167 4.114974 2.762221 1.804879 5.202196 6.163136 3.043154 4.988825 2.869238 1.924455 4.849826 4.072296 3.964046 4.885346 4.145613 4.507456 4.979436 2.651061 3.024963 3.086780 0.000000 5.987649 6.050879 5.544327 7.286700 5.349071 5.516900 4.481444 5.815012 3.768199 5.014773 3.416684 2.460321 5.916132 6.867328 3.678956 5.722401 3.477337 2.526040 5.607010 4.785165 4.770616 5.653703 4.806617 5.286306 5.558224 3.196314 3.700102 3.689122 0.962223 0.000000 4.959166 4.835051 4.451136 6.304881 4.659581 5.040872 3.855809 5.149563 3.011935 3.698819 2.967733 2.168464 5.735743 6.692436 2.939523 5.491594 3.118196 2.321461 5.201227 4.434435 3.428558 4.307673 3.575903 4.005392 4.385274 1.674445 2.158471 2.210863 0.995860 1.579482 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:-1.3818,-1.3222,-.4944;-.392,-2.3104,-.675;-.9836,-.1576,-1.2364;-2.6284,-1.7212,-.884;-1.4074,-.9847,.9677;-2.0606,-.2464,1.2482;-.5042,-.8698,1.4412;-1.9596,1.7126,-1.0386;.9766,2.499,-1.0818;.4803,.4239,-2.0243;.8368,-.7686,2.1344;1.2936,.0959,2.0602;-2.8768,.974,1.6137;-3.8349,.9078,1.6634;1.4409,-1.4204,1.7387;-2.6521,1.6532,.9168;.6417,2.9721,-.3044;1.1484,2.6009,.4388;-2.0529,2.4396,-.4095;-1.1283,2.7564,-.2892;1.2877,.9089,-2.2788;1.2987,.9415,-3.2406;2.1425,-2.4687,.2898;1.282,-2.572,-.158;2.5384,-3.3442,.3417;3.2701,.0408,-.486;2.7143,.3049,-1.2421;3.0427,-.8885,-.3113;2.2987,1.4903,1.5097;2.9447,1.9198,2.079;2.8003,1.0095,.7963; 0.5032585 0.4168837 0.3339700 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 404 405 405 406 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= 1.76D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 1.29170982e+00 -2.46790828e-01 -4.25845366e-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 -0.001824305 -0.000348169 -0.004235863 -0.006539458 0.001147829 0.002227587 0.004606107 0.007124171 0.006873265 0.004342498 -0.007455407 -0.002245374 -0.000433485 0.002240700 -0.002148101 -0.003119342 -0.000760882 0.002357644 0.001728185 -0.003413424 0.000251125 -0.001396134 -0.002686666 0.002319471 -0.001628882 -0.001022840 0.004458506 -0.001150090 -0.003776142 -0.004280701 -0.000557216 0.000585265 -0.001380186 0.000506298 0.001403115 0.000495841 0.000578460 0.001322313 -0.001102401 0.001230285 -0.001496191 -0.002391621 -0.002541811 0.000338101 0.002433341 0.000888989 -0.000281720 -0.000630118 0.002769823 0.000029701 -0.002088937 -0.002977568 0.002007101 -0.000571571 0.001539753 0.001018425 -0.001924621 0.000564250 0.000642415 0.001098511 0.000927239 0.005294617 -0.001122488 0.000672369 -0.001928674 0.002869365 0.003134672 0.005060474 -0.001113756 0.001379335 -0.005071982 -0.001086271 -0.003327190 -0.000468654 0.000918017 0.000226620 0.001793672 -0.000342296 0.001455351 -0.001801404 0.002035914 -0.003040418 -0.002094617 -0.000461560 0.001913628 -0.001957717 -0.001783326 0.000500199 0.003433420 -0.000274137 -0.000428162 0.001123172 0.000844738 0.007455407 0.002580492 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99359195534 -1012.99359761960 -0.000005664258 -1012.99359752829 0.000000091310 -1012.99359774185 -0.000000213560 -1012.99359774267 -0.000000000814 -1012.99359774298 -0.000000000311 -1012.99359774305 -0.000000000069 -1012.99359774 7 1.009878468888e+03 -4.582841651986e+03 1.469419017521e+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) PT33778.500S Fri Sep 30 00:19:53 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 0.859052 -0.361372 -0.386647 -0.312299 -0.871972 0.543414 0.538794 0.248812 0.303562 0.306653 -0.671554 0.391603 -0.710831 0.277197 0.318335 0.449698 -0.646435 0.353000 -0.665541 0.442713 -0.664712 0.298922 -0.664361 0.293744 0.310669 -0.639220 0.358148 0.355358 -0.744446 0.294445 0.395272 -0.00000 -24.66580 -24.66495 -24.64449 -19.17436 -19.17120 -19.16499 -19.15155 -19.14502 -19.14493 -19.13428 -19.12273 -19.11991 -6.87987 -1.21735 -1.17717 -1.16817 -1.07609 -1.06098 -1.05444 -1.04488 -1.03630 -1.02925 -1.01977 -1.01490 -1.00292 -0.61110 -0.60160 -0.58820 -0.58040 -0.56901 -0.56006 -0.55441 -0.55151 -0.54512 -0.53138 -0.52865 -0.51865 -0.50782 -0.46427 -0.45588 -0.43899 -0.43581 -0.43400 -0.42933 -0.41954 -0.41578 -0.41308 -0.40720 -0.39729 -0.38975 -0.38320 -0.38043 -0.37385 -0.36476 -0.35743 -0.34765 -0.34579 -0.34266 -0.33333 -0.32289 -0.31349 -0.02443 0.00059 0.00823 0.01606 0.04497 0.05354 0.06365 0.07272 0.07508 0.07669 0.09459 0.10066 0.11153 0.11312 0.11723 0.12638 0.13506 0.14629 0.14825 0.14990 0.15448 0.15799 0.16883 0.17396 0.17772 0.18121 0.18582 0.19312 0.19774 0.20520 0.20756 0.21268 0.21299 0.22038 0.22671 0.23490 0.23595 0.23989 0.24318 0.24899 0.25479 0.25796 0.26386 0.26691 0.27207 0.27650 0.28083 0.28303 0.28597 0.29219 0.29801 0.30590 0.30914 0.31347 0.31632 0.31934 0.33893 0.34492 0.35365 0.36764 0.37268 0.38413 0.39170 0.41099 0.41959 0.43394 0.43445 0.44578 0.46261 0.47352 0.47819 0.48482 0.49752 0.50929 0.51763 0.51952 0.52679 0.53016 0.54151 0.55043 0.55952 0.56669 0.57703 0.58004 0.58625 0.60092 0.61075 0.61594 0.62740 0.64448 0.64620 0.66429 0.68018 0.69084 0.70612 0.77744 0.91660 0.92649 0.93280 0.94677 0.95719 0.96759 0.97478 0.98490 0.99346 0.99874 1.00219 1.00868 1.01839 1.02042 1.03195 1.03611 1.04129 1.04774 1.05425 1.05948 1.07360 1.07544 1.08137 1.09041 1.10936 1.11356 1.12570 1.15066 1.18127 1.22719 1.23266 1.23760 1.25396 1.26415 1.27775 1.28521 1.29487 1.30906 1.31301 1.31687 1.32652 1.33250 1.34502 1.36017 1.36398 1.37533 1.39394 1.39459 1.40284 1.40854 1.41733 1.42147 1.43594 1.44189 1.44517 1.46298 1.48372 1.49368 1.49782 1.50582 1.51864 1.52701 1.53107 1.54542 1.55065 1.55811 1.58420 1.59004 1.60338 1.60832 1.62200 1.64231 1.67430 1.67834 1.68984 1.71840 1.72873 1.74342 1.76839 1.77903 1.78633 1.79376 1.82551 1.84328 1.88307 1.96419 1.99855 2.00203 2.01010 2.01453 2.01874 2.06621 2.08252 2.11945 2.15048 2.16081 2.23200 2.23404 2.24583 2.26330 2.28555 2.29138 2.30659 2.31240 2.32943 2.36518 2.37197 2.39733 2.42182 2.43061 2.46660 2.49415 2.52440 2.54554 2.58747 2.61672 2.63043 2.64125 2.65651 2.68122 2.68298 2.72949 2.76811 2.79212 2.80329 2.81850 2.83963 2.88487 3.04183 3.05849 3.07082 3.08703 3.10252 3.11090 3.11710 3.12392 3.12979 3.13476 3.13676 3.15202 3.16904 3.18501 3.19893 3.22389 3.22878 3.27637 3.28086 3.28458 3.30023 3.30476 3.32448 3.32536 3.35962 3.36388 3.45599 3.64275 3.66030 3.67721 3.69265 3.69888 3.71784 3.73229 3.75099 3.77568 3.79075 3.79717 3.80254 3.80893 3.82227 3.83107 3.85990 3.87286 3.88334 3.88847 3.89863 3.91069 3.91809 3.91971 3.92894 3.93557 3.94516 3.97974 4.07524 4.23410 4.25311 4.39117 4.64847 4.66756 4.96268 4.97591 4.98381 4.98611 5.00106 5.01247 5.02178 5.03697 5.07620 5.31621 5.35531 5.38018 5.39087 5.41192 5.42366 5.45438 5.49427 5.55315 5.62850 5.63496 5.63710 5.64891 5.65400 5.66088 5.71143 5.71596 5.80342 6.32082 6.33360 6.36867 6.39710 6.42244 6.46008 6.52071 6.66196 6.68315 14.55030 49.86566 49.86860 49.87991 49.89336 49.91972 49.92174 49.92681 49.93466 49.94472 66.82630 66.83810 66.84553 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 0.929717 -0.414642 -0.431855 -0.294862 -0.876494 0.537215 0.578789 0.244024 0.316923 0.312552 -0.700698 0.393769 -0.702313 0.286915 0.331927 0.411255 -0.655094 0.357445 -0.608098 0.403495 -0.680342 0.304415 -0.678720 0.304422 0.318039 -0.641621 0.350632 0.354724 -0.745878 0.302575 0.391783 -0.00000 1.35786448e+00 -6.07358262e-01 -3.33254933e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4513 -1.5438 -0.0847 3.7818 -76.3061 -86.5204 -73.7504 -7.1039 -1.8464 -0.1982 2.5529 -7.6614 5.1086 -7.1039 -1.8464 -0.1982 -35.4675 -83.8454 -56.2767 58.6492 3.3654 47.2078 22.9826 21.3824 16.8663 8.4862 -1813.4157 -1506.2815 -726.2805 -56.3674 -9.6748 -89.9086 25.4184 -14.0931 -7.7542 -513.7558 -392.9914 -367.2861 34.9887 17.4356 42.3729 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9935977 2.94E-9 2.153E-5 -0.3779668,-3.7276473,4.1056141,-5.2149709,-2.7641803,-2.1804454 C01 [X(B1F3H18O9)] -1.0810953 0.6725416 0.7698775 -0.000002188 0.000031366 0.000006712 -0.000005617 0.000014634 -0.000001864 0.000018813 -0.000003331 0.000017139 0.000004137 -0.000021351 0.000000038 -0.000046125 -0.000012202 -0.000029456 0.000024522 -0.000014151 -0.000001049 -0.000013504 0.000032091 0.000014962 -0.000015673 -0.000004779 -0.000018929 0.000007868 0.000012647 -0.000003683 0.000008607 -0.000043721 0.000006402 0.000036155 0.000002310 0.000001453 -0.000008845 -0.000014855 -0.000000018 -0.000007183 0.000017512 -0.000044017 -0.000005593 -0.000012702 0.000000949 -0.000008900 -0.000008456 0.000000648 0.000007088 0.000001154 0.000066459 -0.000000651 -0.000021394 0.000011831 0.000000735 -0.000014248 -0.000012973 0.000025422 -0.000008386 -0.000004316 -0.000012059 0.000027325 -0.000001020 0.000036405 0.000042241 -0.000032593 -0.000028905 0.000013446 0.000020915 0.000022633 0.000033378 0.000027871 -0.000004189 -0.000042660 -0.000020025 -0.000005001 -0.000005148 -0.000006038 0.000039272 0.000027354 0.000007843 -0.000055012 -0.000040923 0.000000240 -0.000022644 -0.000015788 0.000022776 0.000006459 0.000004078 -0.000003698 -0.000006894 0.000010446 0.000014061 0.000010868 0.000014114 -0.000040621 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:-.4912,-1.8424,-.4342;-1.7284,-1.6851,.2244;.5454,-1.4179,.4663;-.2539,-3.1211,-.8508;-.5063,-.9309,-1.6263;.3507,-.9098,-2.188;-.8752,.0171,-1.4906;2.5554,-1.152,-.1488;2.0737,1.2802,1.6103;.6435,-.5247,1.9811;-1.4824,1.3875,-1.2851;-.8841,2.0703,-.9145;1.6825,-.7388,-2.8853;2.0007,-1.4263,-3.4778;-2.2173,1.3099,-.6523;2.3487,-.6366,-2.1484;2.4563,1.6702,.8091;1.7568,2.2555,.47;3.0983,-.5517,-.6761;2.9782,.3167,-.2279;.8032,.1385,2.6784;1.0414,-.3484,3.4736;-3.1092,.5618,.8757;-2.753,-.3368,.7441;-4.0577,.4703,1.0105;-1.1677,2.1052,2.2966;-.5404,1.4289,2.6121;-1.9386,1.6096,1.9713;.0681,3.1347,.1892;.061,4.0942,.117;-.403,2.8939,1.0329; Gaussian 16 GINC-CIBELES2-230 LAMSABHI Optimization 9Agua-BF3 CONF57 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:-.4912,-1.8424,-.4342;-1.7284,-1.6851,.2244;.5454,-1.4179,.4663;-.2539,-3.1211,-.8508;-.5063,-.9309,-1.6263;.3507,-.9098,-2.188;-.8752,.0171,-1.4906;2.5554,-1.152,-.1488;2.0737,1.2802,1.6103;.6435,-.5247,1.9811;-1.4824,1.3875,-1.2851;-.8841,2.0703,-.9145;1.6825,-.7388,-2.8853;2.0007,-1.4263,-3.4778;-2.2173,1.3099,-.6523;2.3487,-.6366,-2.1484;2.4563,1.6702,.8091;1.7568,2.2555,.47;3.0983,-.5517,-.6761;2.9782,.3167,-.2279;.8032,.1385,2.6784;1.0414,-.3484,3.4736;-3.1092,.5618,.8757;-2.753,-.3368,.7441;-4.0577,.4703,1.0105;-1.1677,2.1052,2.2966;-.5404,1.4289,2.6121;-1.9386,1.6096,1.9713;.0681,3.1347,.1892;.061,4.0942,.117;-.403,2.8939,1.0329; Optimization 9Agua-BF3 CONF57 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/CONF57/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 3 5 5 6 7 8 9 10 11 11 12 13 13 16 17 17 18 19 21 21 23 23 23 26 26 26 29 29 2 3 4 5 24 10 6 7 13 11 19 17 21 12 15 29 14 16 19 18 20 29 20 22 27 24 25 28 27 28 31 30 31 1.4103 1.4372 1.3656 1.5007 1.7714 1.7613 1.0249 1.0263 1.513 1.5129 0.9659 0.9697 0.9756 0.9805 0.9729 1.8049 0.9617 0.9987 1.6543 0.9731 1.7832 1.9245 0.9847 0.9623 1.8641 0.9756 0.9623 1.9154 0.9748 0.9725 1.6744 0.9622 0.9959 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 1 1 6 3 7 7 12 6 6 14 9 9 18 8 8 16 10 10 22 24 24 25 27 27 28 21 23 12 12 12 18 18 30 1 1 1 1 1 1 2 3 5 5 5 10 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 27 28 29 29 29 29 29 29 3 4 5 4 5 5 24 10 6 7 7 21 12 15 15 14 16 16 18 20 20 16 20 20 22 27 27 25 28 28 28 31 31 26 26 18 30 31 30 31 31 107.8908 113.5397 107.1169 110.0228 108.9979 109.1518 136.8296 136.7872 116.0691 117.3643 110.7299 165.6262 115.9252 108.6118 105.7046 119.6289 104.989 107.8811 104.2568 106.8992 117.6629 101.4934 103.357 113.2703 106.6868 109.0959 123.919 106.9346 110.9678 125.0447 105.3592 106.0934 110.4605 162.8442 162.6746 106.4221 122.5678 97.2379 118.2242 100.4303 107.5269 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 11 13 17 17 2 26 5 5 11 13 17 17 2 26 6 7 12 16 18 20 24 31 6 7 12 16 18 20 24 31 13 11 29 19 29 19 23 29 13 11 29 19 29 19 23 29 9 9 3 1 1 1 9 1 9 9 3 1 1 1 9 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 172.5738 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.7409 171.6224 164.8098 170.764 167.8275 167.0751 165.7735 182.059 181.964 193.2887 182.3443 165.7341 187.4368 167.5458 180.5049 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 3 3 7 7 7 15 15 15 6 6 14 14 9 9 18 18 9 9 9 20 20 20 10 22 24 25 28 31 27 31 27 27 27 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 5 5 5 5 5 5 5 5 10 10 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 17 17 21 21 23 23 26 26 26 26 26 26 26 26 26 26 2 2 2 3 3 3 5 5 5 5 5 5 23 23 10 11 11 11 11 13 13 13 13 21 21 29 29 29 29 29 29 19 19 19 19 19 19 19 19 29 29 29 29 29 29 27 27 28 28 27 27 28 28 29 29 29 29 29 29 24 24 24 10 10 10 6 7 6 7 6 7 25 28 21 12 15 12 15 14 16 14 16 22 27 18 30 31 18 30 31 8 20 8 20 8 16 8 16 12 30 31 12 30 31 26 26 26 26 21 21 23 23 12 18 30 12 18 30 70.6686 -167.1177 -46.5473 -13.6397 -137.9945 102.3517 177.705 43.5257 61.2186 -72.9608 -58.9738 166.8469 157.1008 -57.7469 -110.9558 83.6702 -35.0764 -53.8389 -172.5856 76.2466 -44.7771 -150.1412 88.8351 -142.8962 81.0283 6.9232 152.1019 -94.5369 121.3823 -93.4391 19.9221 33.2683 -74.0303 -92.1584 160.5431 15.4576 120.2168 -98.1144 6.6447 -92.6808 120.608 6.2912 19.029 -127.6822 118.001 -50.3871 -177.1837 65.2065 -164.2677 85.4563 -31.7079 -79.1737 34.9878 97.4181 -9.1972 -135.2691 -13.6102 -120.2254 113.7026 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00037 0.00058 0.00097 0.00113 0.00168 0.00243 0.00278 0.00295 0.00372 0.00382 0.00463 0.00526 0.00597 0.00652 0.00727 0.00753 0.00823 0.00858 0.00908 0.00950 0.01036 0.01116 0.01203 0.01254 0.01330 0.01347 0.01408 0.01460 0.01535 0.01614 0.01683 0.01812 0.01856 0.02064 0.02123 0.02279 0.02390 0.02464 0.02651 0.02805 0.02932 0.02998 0.03403 0.03683 0.03754 0.04001 0.04200 0.04522 0.04650 0.05324 0.06285 0.06944 0.07116 0.07608 0.07958 0.08242 0.08387 0.08525 0.09138 0.09542 0.10858 0.11638 0.16998 0.22099 0.24058 0.29176 0.33414 0.34786 0.40300 0.41301 0.41735 0.43666 0.45173 0.46554 0.46968 0.48109 0.48564 0.48986 0.49733 0.49887 0.50203 0.52488 0.53931 0.54030 0.54035 0.54137 Angle between quadratic step and forces= 75.98 degrees. 1 2 3 0.00159698 0.00001176 0.00000000 0.00002583 0.00000339 0.00000339 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.66515 2.71588 2.58066 2.83598 3.34746 3.32833 1.93678 1.93942 2.85919 2.85904 1.82538 1.83248 1.84357 1.85297 1.83849 3.41073 1.81739 1.88722 3.12615 1.83885 3.36968 3.63669 1.86073 1.81857 3.52270 1.84355 1.81852 3.61952 1.84215 1.83773 3.16424 1.81834 1.88190 1.88305 1.98164 1.86954 1.92026 1.90237 1.90506 2.38813 2.38739 2.02579 2.04839 1.93260 2.89072 2.02328 1.89563 1.84489 2.08792 1.83240 1.88288 1.81962 1.86574 2.05360 1.77139 1.80392 1.97694 1.86204 1.90408 2.16279 1.86636 1.93675 2.18244 1.83886 1.85168 1.92790 2.84217 2.83921 1.85742 2.13921 1.69712 2.06340 1.75284 1.87670 3.01198 3.17198 2.99538 2.87647 2.98039 2.92914 2.91601 2.89329 3.17753 3.17587 3.37352 3.18251 2.89261 3.27139 2.92423 3.15040 1.23340 -2.91675 -0.81240 -0.23806 -2.40846 1.78637 3.10154 0.75967 1.06847 -1.27341 -1.02929 2.91203 2.74193 -1.00787 -1.93654 1.46032 -0.61220 -0.93967 -3.01219 1.33075 -0.78151 -2.62046 1.55046 -2.49401 1.41421 0.12083 2.65468 -1.64998 2.11852 -1.63082 0.34771 0.58064 -1.29207 -1.60847 2.80201 0.26979 2.09818 -1.71242 0.11597 -1.61759 2.10501 0.10980 0.33212 -2.22847 2.05951 -0.87942 -3.09244 1.13807 -2.86701 1.49149 -0.55341 -1.38184 0.61065 1.70027 -0.16052 -2.36089 -0.23754 -2.09833 1.98448 -0.00000 0.00003 0.00002 0.00002 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00007 0.00009 -0.00003 -0.00079 0.00061 0.00020 0.00021 -0.00025 -0.00080 0.00002 -0.00003 0.00004 -0.00007 0.00005 0.00010 0.00002 0.00029 -0.00137 -0.00002 -0.00112 0.00054 0.00010 0.00002 -0.00118 0.00008 0.00001 0.00063 0.00005 -0.00001 0.00123 0.00001 -0.00017 0.00000 -0.00009 -0.00004 -0.00011 0.00021 0.00005 0.00144 -0.00096 -0.00028 -0.00025 -0.00026 -0.00267 0.00075 -0.00018 0.00018 -0.00093 -0.00038 -0.00013 0.00004 0.00062 0.00011 -0.00096 -0.00005 -0.00045 0.00020 0.00077 -0.00523 -0.00006 0.00020 0.00161 -0.00023 -0.00033 0.00137 0.00206 -0.00250 -0.00136 0.00117 -0.00118 0.00069 0.00048 -0.00019 -0.00006 0.00042 0.00013 0.00100 0.00046 0.00028 -0.00146 0.00019 0.00027 0.00001 0.00017 -0.00060 -0.00038 0.00015 0.00091 -0.00001 0.00393 0.00373 0.00371 0.00145 0.00163 0.00152 -0.00108 -0.00003 -0.00117 -0.00012 -0.00119 -0.00014 -0.00516 -0.00299 0.01086 -0.00053 -0.00119 0.00028 -0.00038 -0.00104 0.00002 -0.00199 -0.00093 -0.01595 -0.00981 0.00033 0.00115 0.00031 0.00048 0.00130 0.00047 -0.00005 0.00041 0.00122 0.00167 0.00062 -0.00051 0.00005 -0.00108 -0.00056 -0.00164 -0.00185 0.00030 -0.00077 -0.00098 -0.01589 -0.01215 -0.00585 -0.00392 0.01495 0.01364 0.00701 0.00715 -0.00286 -0.00135 -0.00230 -0.00301 -0.00151 -0.00246 0.00006 0.00007 0.00009 -0.00003 -0.00079 0.00061 0.00020 0.00021 -0.00024 -0.00080 0.00002 -0.00003 0.00004 -0.00007 0.00005 0.00010 0.00002 0.00029 -0.00137 -0.00002 -0.00112 0.00054 0.00010 0.00002 -0.00118 0.00007 0.00001 0.00063 0.00005 -0.00001 0.00123 0.00001 -0.00017 -0.00000 -0.00009 -0.00004 -0.00011 0.00021 0.00005 0.00144 -0.00095 -0.00028 -0.00025 -0.00026 -0.00267 0.00075 -0.00019 0.00018 -0.00093 -0.00038 -0.00013 0.00004 0.00062 0.00011 -0.00096 -0.00005 -0.00045 0.00019 0.00078 -0.00524 -0.00006 0.00020 0.00162 -0.00022 -0.00033 0.00137 0.00206 -0.00250 -0.00136 0.00117 -0.00118 0.00069 0.00048 -0.00019 -0.00006 0.00042 0.00013 0.00100 0.00046 0.00028 -0.00145 0.00018 0.00027 0.00001 0.00017 -0.00060 -0.00038 0.00015 0.00090 -0.00001 0.00394 0.00373 0.00371 0.00145 0.00163 0.00151 -0.00108 -0.00003 -0.00117 -0.00012 -0.00119 -0.00014 -0.00516 -0.00298 0.01084 -0.00053 -0.00119 0.00028 -0.00038 -0.00104 0.00002 -0.00199 -0.00093 -0.01595 -0.00981 0.00033 0.00115 0.00031 0.00048 0.00130 0.00046 -0.00005 0.00041 0.00122 0.00167 0.00062 -0.00051 0.00005 -0.00108 -0.00056 -0.00164 -0.00185 0.00030 -0.00077 -0.00098 -0.01588 -0.01216 -0.00585 -0.00392 0.01495 0.01365 0.00701 0.00715 -0.00285 -0.00135 -0.00230 -0.00301 -0.00151 -0.00246 2.66521 2.71595 2.58075 2.83595 3.34667 3.32894 1.93698 1.93963 2.85894 2.85824 1.82540 1.83246 1.84361 1.85290 1.83854 3.41083 1.81742 1.88750 3.12478 1.83883 3.36856 3.63723 1.86083 1.81859 3.52152 1.84362 1.81853 3.62015 1.84220 1.83771 3.16547 1.81835 1.88174 1.88305 1.98155 1.86951 1.92015 1.90259 1.90511 2.38957 2.38643 2.02551 2.04814 1.93235 2.88805 2.02403 1.89545 1.84508 2.08698 1.83202 1.88275 1.81966 1.86636 2.05371 1.77043 1.80387 1.97649 1.86223 1.90487 2.15756 1.86630 1.93695 2.18406 1.83865 1.85134 1.92927 2.84422 2.83671 1.85605 2.14039 1.69594 2.06409 1.75332 1.87651 3.01192 3.17240 2.99551 2.87747 2.98085 2.92942 2.91456 2.89347 3.17780 3.17588 3.37369 3.18191 2.89223 3.27154 2.92513 3.15039 1.23734 -2.91302 -0.80869 -0.23661 -2.40683 1.78789 3.10045 0.75963 1.06729 -1.27353 -1.03048 2.91189 2.73677 -1.01085 -1.92570 1.45979 -0.61339 -0.93938 -3.01256 1.32971 -0.78149 -2.62245 1.54953 -2.50996 1.40440 0.12116 2.65583 -1.64967 2.11900 -1.62952 0.34817 0.58059 -1.29166 -1.60725 2.80368 0.27041 2.09767 -1.71237 0.11489 -1.61815 2.10337 0.10796 0.33242 -2.22925 2.05852 -0.89530 -3.10460 1.13222 -2.87093 1.50645 -0.53976 -1.37483 0.61780 1.69741 -0.16187 -2.36319 -0.24056 -2.09984 1.98202 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000011 0.006040 0.001598 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.749869e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1090.5836577671 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) -0.0330899339 0.000000 1.410336 0.000000 1.437183 2.302149 0.000000 1.365627 2.322155 2.296614 0.000000 1.500737 2.342467 2.392059 2.337067 0.000000 2.157427 3.277672 2.709425 2.653947 1.024901 0.000000 2.172877 2.562507 2.811879 3.262470 1.026298 1.687704 0.000000 3.136851 4.332912 2.118768 3.501753 3.406702 3.012835 3.864715 0.000000 4.528695 5.016893 3.305168 5.553906 4.692623 4.710737 4.461706 3.040023 0.000000 2.976115 3.171453 1.761276 3.945407 3.807893 4.197001 3.827852 2.930088 2.332515 0.000000 3.484151 3.432217 3.879392 4.693160 2.538598 3.074583 1.512938 4.903432 4.586981 4.340949 0.000000 3.961652 4.014090 4.014671 5.229918 3.107546 3.468041 2.132517 4.774843 3.968282 4.177548 0.980549 0.000000 3.457064 4.711680 3.603812 3.682968 2.532394 1.513016 3.009751 2.901899 4.943647 4.980699 4.135025 4.285144 0.000000 3.955575 5.261103 4.204024 3.854432 3.155713 2.157053 3.781953 3.386015 5.763579 5.696882 4.985696 5.207532 0.961724 0.000000 3.600545 3.158696 4.040331 4.850552 2.982817 3.725526 2.043289 5.393725 4.851044 4.299334 0.972887 1.557055 4.938773 5.767226 0.000000 3.529553 4.832398 3.270915 3.824903 2.917255 2.016968 3.354668 2.075216 4.228152 4.469111 4.418113 4.393271 0.998673 1.584948 5.184129 0.000000 4.750962 5.395444 3.647637 5.749487 4.633968 4.480153 4.372637 2.981935 0.969708 3.078512 4.469714 3.780040 4.477789 5.307845 4.909926 3.752283 0.000000 4.760643 5.266361 3.867980 5.890239 4.434979 4.365821 3.972591 3.554069 1.533615 3.354444 3.784915 2.987484 4.497689 5.403690 4.236343 3.945947 0.973080 0.000000 3.822168 5.039069 2.927916 4.227207 3.746969 3.156423 4.095825 0.965948 3.103754 3.617687 5.011410 4.774018 2.630600 3.133545 5.632174 1.654287 2.748640 3.315685 0.000000 4.091584 5.134534 3.067463 4.759502 3.956468 3.499928 4.066042 1.530376 2.263906 3.322433 4.707516 4.296901 3.139209 3.815146 5.306505 2.234561 1.783158 2.395348 0.984653 0.000000 3.910008 3.969523 2.717128 4.919208 4.624865 4.998560 4.495868 3.567768 2.014542 0.975575 4.742756 4.414527 5.700739 6.463914 4.646447 5.127161 2.927939 3.204369 4.122736 3.634434 0.000000 4.455489 4.473867 3.230148 5.297745 5.361284 5.731083 5.333859 4.007499 2.681427 1.554674 5.659332 5.367777 6.403084 7.099606 5.512875 5.779197 3.629914 4.039049 4.636012 4.230253 0.962345 0.000000 3.788189 2.716543 4.176517 4.969713 3.906867 4.850055 3.299544 6.006225 5.283794 4.060197 2.828014 3.229833 6.228794 7.001220 1.920964 6.353802 5.675176 5.168274 6.494752 6.191502 4.328566 4.980459 0.000000 2.961587 1.771401 3.482128 4.067171 3.319551 4.307946 2.940271 5.444313 5.163474 3.619550 2.950513 3.469577 5.745266 6.450513 2.224530 5.872295 5.582841 5.208900 6.025008 5.849613 4.076039 4.674076 0.975564 0.000000 4.489537 3.269498 5.004992 5.552681 4.639906 5.618643 4.072978 6.907140 6.213626 4.902325 3.569789 4.041954 7.041983 7.774721 2.618588 7.228147 6.626562 6.106261 7.422767 7.145662 5.149795 5.721629 0.962320 1.557144 0.000000 4.847530 4.356001 4.324005 6.168928 5.004467 5.613110 4.334588 5.518194 3.414417 3.208760 3.666447 3.223821 6.562343 7.473545 3.229627 6.296084 3.941422 3.451309 5.839094 5.173006 2.810331 3.505035 2.858435 3.299484 3.560718 0.000000 4.470392 4.099986 3.726720 5.725154 4.851240 5.413388 4.351766 4.885509 2.803488 2.369946 4.009678 3.600931 6.313695 7.190078 3.671885 5.939399 3.505602 3.247936 5.289252 4.656565 1.864132 2.530456 3.219615 3.391553 3.981834 0.974823 0.000000 4.449486 3.735111 4.195386 5.760430 4.631251 5.374727 3.956204 5.684815 4.041946 3.350003 3.295687 3.106775 6.497240 7.377489 2.655350 6.355974 4.546314 4.040622 6.086917 5.539195 3.190889 3.869233 1.915367 2.440832 2.590651 0.972482 1.548610 0.000000 5.047079 5.143784 4.585922 6.349815 4.489444 4.699826 3.664799 4.967527 3.079167 4.114974 2.762221 1.804879 5.202196 6.163136 3.043154 4.988825 2.869238 1.924455 4.849826 4.072296 3.964046 4.885346 4.145613 4.507456 4.979436 2.651061 3.024963 3.086780 0.000000 5.987649 6.050879 5.544327 7.286700 5.349071 5.516900 4.481444 5.815012 3.768199 5.014773 3.416684 2.460321 5.916132 6.867328 3.678956 5.722401 3.477337 2.526040 5.607010 4.785165 4.770616 5.653703 4.806617 5.286306 5.558224 3.196314 3.700102 3.689122 0.962223 0.000000 4.959166 4.835051 4.451136 6.304881 4.659581 5.040872 3.855809 5.149563 3.011935 3.698819 2.967733 2.168464 5.735743 6.692436 2.939523 5.491594 3.118196 2.321461 5.201227 4.434435 3.428558 4.307673 3.575903 4.005392 4.385274 1.674445 2.158471 2.210863 0.995860 1.579482 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:-1.3818,-1.3222,-.4944;-.392,-2.3104,-.675;-.9836,-.1576,-1.2364;-2.6284,-1.7212,-.884;-1.4074,-.9847,.9677;-2.0606,-.2464,1.2482;-.5042,-.8698,1.4412;-1.9596,1.7126,-1.0386;.9766,2.499,-1.0818;.4803,.4239,-2.0243;.8368,-.7686,2.1344;1.2936,.0959,2.0602;-2.8768,.974,1.6137;-3.8349,.9078,1.6634;1.4409,-1.4204,1.7387;-2.6521,1.6532,.9168;.6417,2.9721,-.3044;1.1484,2.6009,.4388;-2.0529,2.4396,-.4095;-1.1283,2.7564,-.2892;1.2877,.9089,-2.2788;1.2987,.9415,-3.2406;2.1425,-2.4687,.2898;1.282,-2.572,-.158;2.5384,-3.3442,.3417;3.2701,.0408,-.486;2.7143,.3049,-1.2421;3.0427,-.8885,-.3113;2.2987,1.4903,1.5097;2.9447,1.9198,2.079;2.8003,1.0095,.7963; 0.5032585 0.4168837 0.3339700 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= 1.76D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99359774301 -1012.99359774 1 1.009878462494e+03 -4.582841657106e+03 1.469419029035e+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= 850000000 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 81.79% of shell-pairs survive, threshold= 0.20 IRatSp=82. 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 9.70D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.67D+00 1.96D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 5.16D-02 2.76D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.35D-04 1.24D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.92D-07 3.16D-05. 67 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.62D-10 9.32D-07. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.24D-13 3.01D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.17D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 541 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.752 -1.967 92.943 -0.602 0.635 87.980 113.492 -1.223 108.812 0.545 1.433 106.493 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9984.600S Fri Sep 30 00:40:42 2022 -24.66580 -24.66495 -24.64449 -19.17436 -19.17120 -19.16499 -19.15155 -19.14502 -19.14493 -19.13428 -19.12273 -19.11991 -6.87987 -1.21735 -1.17717 -1.16817 -1.07609 -1.06098 -1.05444 -1.04488 -1.03630 -1.02925 -1.01977 -1.01490 -1.00292 -0.61110 -0.60160 -0.58820 -0.58040 -0.56901 -0.56006 -0.55441 -0.55151 -0.54512 -0.53138 -0.52865 -0.51865 -0.50782 -0.46427 -0.45588 -0.43899 -0.43581 -0.43400 -0.42933 -0.41954 -0.41578 -0.41308 -0.40720 -0.39729 -0.38975 -0.38320 -0.38043 -0.37385 -0.36476 -0.35743 -0.34765 -0.34579 -0.34266 -0.33333 -0.32289 -0.31349 -0.02443 0.00059 0.00823 0.01606 0.04497 0.05354 0.06365 0.07272 0.07508 0.07669 0.09459 0.10066 0.11153 0.11312 0.11723 0.12638 0.13506 0.14629 0.14825 0.14990 0.15448 0.15799 0.16883 0.17396 0.17772 0.18121 0.18582 0.19312 0.19774 0.20520 0.20756 0.21268 0.21299 0.22038 0.22671 0.23490 0.23595 0.23989 0.24318 0.24899 0.25479 0.25796 0.26386 0.26691 0.27207 0.27650 0.28083 0.28303 0.28597 0.29219 0.29801 0.30590 0.30914 0.31347 0.31632 0.31934 0.33893 0.34492 0.35365 0.36764 0.37268 0.38413 0.39170 0.41099 0.41959 0.43394 0.43445 0.44578 0.46261 0.47352 0.47819 0.48482 0.49752 0.50929 0.51763 0.51952 0.52679 0.53016 0.54151 0.55043 0.55952 0.56669 0.57703 0.58004 0.58625 0.60092 0.61075 0.61594 0.62740 0.64448 0.64620 0.66429 0.68018 0.69084 0.70612 0.77744 0.91660 0.92649 0.93280 0.94677 0.95719 0.96759 0.97478 0.98490 0.99346 0.99874 1.00219 1.00868 1.01839 1.02042 1.03195 1.03611 1.04129 1.04774 1.05425 1.05948 1.07360 1.07544 1.08137 1.09041 1.10936 1.11356 1.12570 1.15066 1.18127 1.22719 1.23266 1.23760 1.25396 1.26415 1.27775 1.28521 1.29487 1.30906 1.31301 1.31687 1.32652 1.33250 1.34502 1.36017 1.36398 1.37533 1.39394 1.39459 1.40284 1.40854 1.41733 1.42147 1.43594 1.44189 1.44517 1.46298 1.48372 1.49368 1.49782 1.50582 1.51864 1.52701 1.53107 1.54542 1.55065 1.55811 1.58420 1.59004 1.60338 1.60832 1.62200 1.64231 1.67430 1.67834 1.68984 1.71840 1.72873 1.74342 1.76839 1.77903 1.78633 1.79376 1.82551 1.84328 1.88307 1.96419 1.99855 2.00203 2.01010 2.01453 2.01874 2.06621 2.08252 2.11945 2.15048 2.16081 2.23200 2.23404 2.24583 2.26330 2.28555 2.29138 2.30659 2.31240 2.32943 2.36518 2.37197 2.39733 2.42182 2.43061 2.46660 2.49415 2.52440 2.54554 2.58747 2.61672 2.63043 2.64125 2.65651 2.68122 2.68298 2.72949 2.76811 2.79212 2.80329 2.81850 2.83963 2.88487 3.04183 3.05849 3.07082 3.08703 3.10252 3.11090 3.11710 3.12392 3.12979 3.13476 3.13676 3.15202 3.16904 3.18501 3.19893 3.22389 3.22878 3.27637 3.28086 3.28458 3.30023 3.30476 3.32448 3.32536 3.35962 3.36388 3.45599 3.64275 3.66030 3.67721 3.69265 3.69888 3.71784 3.73229 3.75099 3.77568 3.79075 3.79717 3.80254 3.80893 3.82227 3.83107 3.85990 3.87286 3.88334 3.88847 3.89863 3.91069 3.91809 3.91971 3.92894 3.93557 3.94516 3.97974 4.07524 4.23410 4.25311 4.39117 4.64847 4.66756 4.96268 4.97591 4.98381 4.98611 5.00106 5.01247 5.02178 5.03697 5.07620 5.31621 5.35531 5.38018 5.39087 5.41192 5.42366 5.45438 5.49427 5.55315 5.62850 5.63496 5.63710 5.64891 5.65400 5.66088 5.71143 5.71596 5.80342 6.32082 6.33360 6.36867 6.39710 6.42244 6.46008 6.52071 6.66196 6.68315 14.55030 49.86566 49.86860 49.87991 49.89336 49.91972 49.92174 49.92681 49.93466 49.94472 66.82630 66.83810 66.84553 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 0.929717 -0.414642 -0.431855 -0.294862 -0.876494 0.537215 0.578789 0.244024 0.316923 0.312552 -0.700698 0.393769 -0.702313 0.286915 0.331927 0.411255 -0.655094 0.357446 -0.608098 0.403495 -0.680342 0.304415 -0.678720 0.304422 0.318039 -0.641621 0.350632 0.354724 -0.745878 0.302575 0.391783 -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 0.929717 -0.414642 -0.431855 -0.294862 0.239511 0.024998 -0.004143 0.019274 0.039420 -0.063375 -0.056259 0.063736 -0.051521 0.00000 1.35786411e+00 -6.07358121e-01 -3.33253669e-02 9.87515973e+01 -1.96745889e+00 9.29432724e+01 -6.02065781e-01 6.35205372e-01 8.79803775e+01 -0.0004 -0.0001 0.0003 3.0691 4.4343 6.5904 34.0869 43.0897 51.8483 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 34.0765 43.0861 51.8460 55.8519 60.7453 70.7108 80.6114 84.4532 96.6773 110.1642 116.7550 158.1203 160.3918 171.7147 176.5515 189.7426 199.4777 222.1624 223.9600 240.9981 263.7689 279.3595 288.8484 295.7173 309.2559 317.6614 329.4112 349.0167 354.6669 362.9251 381.9939 398.6304 402.5650 472.6877 492.0135 496.8614 510.5232 518.5514 534.5914 545.0137 563.3416 597.0284 623.9612 646.1864 662.7852 684.7826 738.5097 758.5896 762.5191 775.6391 842.7314 866.6142 930.0095 990.3060 997.0834 1050.1663 1091.3013 1111.2250 1211.1736 1320.3000 1628.6618 1631.5458 1637.3989 1655.9496 1692.3404 1695.9945 1714.2090 1723.8072 1764.5276 2618.8149 2758.3987 3179.2835 3211.4578 3452.9235 3522.2450 3603.3916 3618.5782 3636.5631 3660.3604 3665.7079 3705.0021 3745.6294 3814.8275 3874.6797 3879.5379 3880.5087 3881.0627 10.9561 5.7081 7.5908 7.1160 5.9875 7.1781 6.5777 5.6362 7.6717 7.7973 6.4437 5.4377 5.2645 5.4654 5.4557 5.3816 5.9467 5.4768 5.4423 5.3946 6.1990 1.4876 1.8481 2.8933 1.9846 3.4105 1.6663 1.1152 1.2021 2.5187 1.2281 1.1568 4.3515 1.0663 2.7612 1.8690 3.5072 3.2220 1.1569 1.2056 1.0878 1.0859 1.0693 1.0847 1.0578 1.0488 6.6680 1.1014 1.0833 1.0823 1.0842 1.0795 7.4284 1.3361 2.7757 1.0443 1.0857 2.1998 1.3856 1.3331 1.0786 1.0785 1.0733 1.0747 1.0753 1.0731 1.0706 1.0695 1.0622 1.1247 1.0512 1.0674 1.0674 1.0629 1.0608 1.0592 1.0556 1.0544 1.0576 1.0679 1.0734 1.0758 1.0654 1.0664 1.0700 1.0668 1.0702 0.0075 0.0062 0.0120 0.0131 0.0130 0.0211 0.0252 0.0237 0.0422 0.0558 0.0518 0.0801 0.0798 0.0949 0.1002 0.1142 0.1394 0.1593 0.1608 0.1846 0.2541 0.0684 0.0908 0.1491 0.1118 0.2028 0.1065 0.0800 0.0891 0.1955 0.1056 0.1083 0.4155 0.1404 0.3938 0.2719 0.5386 0.5105 0.1948 0.2110 0.2034 0.2280 0.2453 0.2669 0.2738 0.2898 2.1427 0.3734 0.3711 0.3836 0.4537 0.4777 3.7855 0.7720 1.6258 0.6785 0.7618 1.6004 1.1976 1.3692 1.6856 1.6915 1.6954 1.7363 1.8145 1.8187 1.8535 1.8724 1.9486 4.5446 4.7124 6.3565 6.4858 7.4666 7.7542 8.1030 8.1438 8.2152 8.3484 8.4543 8.6812 8.8925 9.1351 9.4325 9.4889 9.4645 9.4976 0.8940 0.1417 1.5460 0.2391 1.5099 2.8812 0.9056 5.8886 0.0957 0.0738 7.5451 2.8068 5.9654 2.7967 16.7241 1.7332 22.5402 13.7121 4.5356 28.1935 31.9876 28.8272 36.4782 11.8574 2.0365 24.7173 45.1533 17.8721 32.3917 98.1467 103.2017 72.8489 50.2241 52.9364 17.2701 2.9435 12.8204 65.6389 16.7398 30.2372 134.7044 93.5090 106.2318 173.6341 120.1884 145.2960 51.3299 208.4392 58.0701 165.6946 259.9125 191.0622 249.2605 21.4149 428.0941 164.5643 108.8505 244.8254 361.6663 116.8950 185.6305 26.9618 50.2865 69.9924 74.6582 27.8253 136.4666 2.9850 53.8861 2928.6875 1113.0409 1308.2616 843.6278 592.2901 613.2602 270.9022 626.6934 174.6581 326.7974 310.6632 723.3611 444.0452 137.5299 69.1464 127.3593 107.8487 70.7208 0.01 -0.04 0.10 -0.22 -0.27 0.15 0.35 -0.11 0.15 -0.07 0.29 -0.00 -0.02 -0.06 0.10 -0.00 -0.03 0.06 -0.02 -0.07 0.09 0.11 -0.21 -0.05 0.01 0.14 -0.03 0.18 0.08 -0.04 0.03 -0.07 0.02 -0.01 -0.05 0.01 -0.02 -0.01 -0.03 -0.02 -0.05 -0.09 0.01 -0.03 -0.07 -0.01 -0.07 -0.08 -0.04 0.08 -0.02 -0.07 0.03 -0.02 0.02 -0.16 -0.13 -0.02 -0.07 -0.10 0.11 0.17 -0.08 0.06 0.18 -0.08 -0.06 0.07 -0.20 -0.10 0.02 -0.11 -0.01 0.09 -0.24 0.01 0.10 -0.02 0.10 0.16 -0.06 -0.05 0.10 -0.09 -0.10 0.01 -0.00 -0.12 0.02 0.01 -0.07 0.04 -0.00 0.02 -0.00 0.00 0.05 0.03 -0.02 -0.01 0.03 0.04 0.04 -0.04 -0.02 0.01 -0.04 0.01 0.11 0.04 0.02 0.01 -0.15 0.04 -0.09 0.07 -0.08 -0.01 0.01 -0.10 -0.03 -0.02 -0.01 -0.01 -0.21 0.08 -0.07 -0.18 0.08 0.29 0.15 0.07 0.29 0.25 0.31 0.02 -0.16 0.03 0.19 0.11 -0.00 -0.03 0.04 -0.12 -0.13 -0.01 -0.08 -0.03 0.09 -0.10 -0.02 0.07 -0.16 -0.02 -0.03 -0.03 -0.01 -0.09 -0.04 0.06 -0.03 -0.05 0.06 -0.02 -0.05 0.08 -0.03 -0.12 -0.09 0.06 0.07 -0.06 0.03 0.04 -0.03 0.04 0.04 -0.27 -0.05 0.05 -0.32 0.00 0.07 -0.21 -0.00 0.06 0.09 0.09 -0.02 0.06 0.07 -0.08 0.16 0.14 0.11 0.09 0.17 -0.13 0.02 -0.06 0.01 -0.01 -0.10 0.04 0.01 -0.02 0.04 -0.16 0.02 0.12 -0.11 0.05 -0.17 0.08 0.02 -0.09 -0.03 0.04 0.08 -0.04 0.04 -0.02 -0.03 -0.14 0.13 -0.03 -0.15 0.14 -0.03 0.01 0.14 -0.05 -0.10 0.17 -0.10 0.00 -0.14 -0.07 -0.02 -0.18 -0.12 -0.02 0.17 -0.12 -0.01 0.07 0.10 -0.03 -0.12 0.10 -0.09 -0.13 -0.07 -0.10 0.21 -0.04 -0.08 0.16 -0.08 -0.10 0.25 -0.05 -0.16 -0.04 -0.01 -0.17 -0.07 -0.08 -0.15 0.02 -0.08 0.00 -0.18 -0.07 0.04 -0.22 -0.09 -0.06 -0.14 -0.03 -0.11 -0.01 0.00 -0.08 0.01 -0.01 -0.06 0.07 0.00 -0.12 -0.10 -0.12 -0.16 0.00 -0.10 -0.14 -0.02 -0.12 -0.08 -0.00 0.30 0.01 0.19 0.14 0.19 -0.10 -0.07 0.04 0.00 -0.12 0.06 -0.02 -0.15 0.08 -0.05 0.02 -0.06 0.02 0.00 0.09 -0.04 -0.08 0.08 0.01 0.16 -0.01 0.11 0.24 0.26 -0.11 0.20 0.20 -0.11 0.28 0.02 0.18 0.26 0.12 0.10 -0.10 0.06 -0.03 -0.12 0.02 -0.03 -0.02 0.05 0.07 -0.01 -0.01 0.06 0.02 0.07 0.11 -0.10 0.04 -0.03 -0.09 0.03 -0.04 -0.09 0.04 -0.02 -0.07 0.06 -0.04 -0.05 -0.01 -0.00 -0.08 0.03 -0.03 0.07 0.01 0.04 0.09 0.03 0.09 0.04 -0.00 0.01 0.08 -0.04 0.04 0.03 0.05 0.03 0.03 0.07 -0.02 0.02 0.00 0.07 0.08 0.02 -0.09 0.00 0.12 0.10 -0.10 0.18 -0.10 0.00 -0.08 0.12 0.04 -0.11 0.08 -0.07 0.04 -0.15 -0.07 -0.03 -0.24 -0.02 -0.12 0.14 -0.05 0.03 -0.15 -0.00 0.05 0.14 -0.02 -0.04 0.11 0.01 0.04 -0.12 -0.00 0.04 -0.02 -0.13 0.24 -0.08 -0.16 0.32 -0.08 0.04 -0.08 0.12 0.03 -0.11 0.13 0.09 -0.05 0.08 -0.18 -0.08 -0.18 -0.19 -0.04 -0.16 -0.18 -0.08 -0.16 0.02 -0.16 -0.03 0.10 -0.19 -0.10 -0.07 -0.14 -0.11 -0.01 0.04 0.08 0.06 0.10 0.12 -0.00 0.10 0.20 0.05 -0.01 -0.06 -0.15 -0.05 0.10 -0.15 -0.02 0.03 -0.16 -0.06 0.11 -0.04 0.14 0.03 0.02 -0.13 -0.06 -0.00 -0.12 0.03 -0.09 -0.10 0.01 -0.08 -0.10 -0.01 -0.20 0.00 -0.11 -0.21 0.01 -0.25 -0.09 -0.08 -0.02 -0.10 0.04 -0.03 0.06 -0.12 -0.05 0.05 -0.15 -0.06 -0.00 0.13 0.05 0.02 0.06 0.05 -0.00 -0.17 -0.07 -0.08 -0.23 -0.07 0.15 0.14 -0.11 0.14 0.16 -0.10 0.14 0.13 -0.16 0.17 0.10 -0.11 0.13 0.06 -0.10 0.19 0.10 -0.09 -0.03 -0.15 -0.02 -0.07 -0.14 0.01 0.03 -0.07 -0.05 -0.02 -0.02 0.05 0.01 0.01 0.01 -0.04 0.03 0.12 -0.00 -0.04 0.02 -0.03 -0.08 0.07 -0.00 -0.03 0.02 -0.01 -0.06 0.01 -0.01 0.09 -0.07 -0.08 0.27 0.00 0.04 0.06 0.32 0.07 -0.02 -0.14 0.05 -0.01 -0.18 -0.02 -0.00 -0.12 -0.02 -0.02 -0.14 0.06 -0.03 -0.15 -0.02 0.01 -0.11 -0.08 0.26 0.00 -0.09 0.20 -0.02 -0.07 0.10 -0.08 -0.10 0.16 -0.06 0.03 0.05 0.28 0.01 -0.03 0.27 0.04 -0.17 -0.06 0.03 -0.13 -0.05 -0.03 -0.20 -0.01 0.15 -0.16 0.04 0.10 -0.13 0.08 0.14 -0.16 0.03 -0.03 0.04 -0.18 -0.07 0.03 -0.13 0.02 -0.02 -0.10 0.03 0.05 0.03 0.00 0.05 -0.07 -0.05 0.05 -0.02 -0.02 0.07 0.17 0.15 0.06 0.03 0.09 0.01 0.04 0.15 0.01 0.03 0.11 0.01 0.04 0.06 0.01 -0.10 -0.03 -0.05 -0.05 0.15 -0.10 0.06 0.12 -0.08 0.09 -0.18 -0.14 -0.13 -0.18 -0.35 -0.50 0.13 -0.08 -0.00 -0.07 -0.08 -0.04 0.10 0.08 -0.13 0.06 0.07 -0.10 0.08 0.00 0.05 0.06 0.06 0.02 -0.01 -0.09 -0.05 0.04 -0.15 -0.05 -0.00 -0.09 -0.09 -0.01 -0.05 -0.07 -0.00 -0.09 -0.16 -0.13 0.02 0.11 -0.10 -0.01 0.08 -0.07 -0.00 0.07 -0.10 0.06 0.08 -0.11 0.10 0.06 -0.10 0.05 0.09 -0.01 0.05 -0.02 0.02 0.06 0.14 -0.04 -0.06 -0.22 0.00 -0.04 0.04 -0.01 0.24 -0.07 -0.06 0.16 0.01 -0.02 0.10 -0.00 0.15 -0.29 0.19 0.01 0.19 -0.09 0.11 0.06 0.01 -0.07 -0.11 0.03 -0.04 -0.12 -0.02 -0.15 0.07 0.20 -0.15 0.02 0.12 -0.10 -0.13 0.03 -0.12 0.03 0.18 0.01 0.15 -0.06 -0.04 0.03 -0.09 0.05 -0.22 0.09 0.01 -0.08 0.04 0.12 0.06 0.04 0.13 0.07 0.04 0.08 0.00 -0.03 0.07 0.03 -0.02 0.07 -0.00 -0.06 0.15 -0.04 -0.03 0.16 -0.02 -0.03 0.14 -0.03 -0.03 -0.17 -0.14 -0.12 -0.22 -0.12 -0.07 -0.08 -0.11 -0.08 -0.03 -0.01 -0.01 -0.05 0.00 -0.22 -0.10 0.03 0.00 -0.08 0.03 0.12 0.11 -0.09 0.00 0.11 -0.09 0.02 0.09 -0.09 0.05 0.08 -0.07 -0.06 0.02 0.10 -0.01 0.01 0.01 0.14 -0.04 -0.02 0.29 -0.05 -0.03 0.15 0.11 -0.11 -0.09 0.11 -0.15 -0.11 -0.04 -0.03 0.29 0.09 -0.11 -0.10 0.02 0.08 0.00 -0.02 -0.01 -0.01 0.02 -0.05 -0.09 -0.00 0.01 -0.07 0.00 -0.01 0.09 -0.06 -0.03 0.09 -0.14 0.24 0.12 -0.11 0.27 0.04 -0.15 0.24 0.06 0.23 0.04 -0.12 0.18 0.05 -0.08 0.12 0.07 -0.05 -0.03 -0.15 -0.09 -0.06 -0.10 -0.09 0.02 -0.09 -0.10 0.03 -0.07 -0.04 -0.04 -0.17 0.05 0.08 -0.16 -0.14 -0.00 -0.04 0.03 0.07 0.06 -0.07 0.06 0.04 -0.08 0.05 0.02 -0.02 -0.32 0.61 -0.07 -0.09 -0.05 -0.03 0.06 -0.02 -0.01 0.02 -0.02 0.08 0.01 -0.03 0.05 -0.02 -0.02 -0.05 -0.02 -0.08 -0.11 0.01 -0.03 0.08 -0.02 0.09 0.07 -0.05 -0.03 -0.02 -0.04 -0.06 -0.04 -0.07 0.40 0.21 0.01 0.20 0.14 0.04 0.03 0.01 0.06 0.04 0.01 -0.02 0.04 0.01 -0.03 0.02 0.03 0.01 0.05 -0.01 0.06 -0.00 -0.01 0.07 0.01 -0.01 0.02 0.01 -0.00 -0.06 -0.01 -0.07 -0.09 0.04 -0.08 -0.03 -0.01 -0.04 0.00 0.00 -0.02 -0.03 -0.03 -0.00 0.04 -0.01 -0.04 -0.02 0.08 -0.02 0.02 0.03 -0.03 0.03 0.03 -0.02 0.03 0.00 -0.03 0.14 0.00 0.01 -0.02 0.30 0.23 -0.02 -0.20 0.05 0.03 -0.02 -0.05 0.01 -0.01 -0.06 0.03 0.02 -0.02 0.03 -0.01 -0.02 0.03 -0.01 -0.06 0.01 0.01 -0.04 -0.04 0.14 0.31 -0.03 -0.02 0.24 0.04 -0.00 0.00 0.01 0.04 0.12 0.02 -0.30 -0.03 0.04 -0.51 -0.04 0.06 -0.02 0.09 0.09 -0.06 0.05 0.06 -0.02 0.19 -0.07 0.12 -0.10 -0.17 0.01 -0.08 0.07 0.10 -0.05 -0.09 0.02 -0.09 -0.07 0.02 -0.11 -0.10 0.04 -0.13 -0.03 0.00 -0.02 -0.07 -0.03 -0.02 0.01 -0.00 -0.03 -0.07 0.11 -0.02 0.01 0.00 -0.02 0.02 -0.01 0.00 0.03 -0.05 -0.04 -0.06 0.01 -0.01 -0.02 -0.15 -0.08 -0.10 -0.01 0.06 0.04 -0.13 -0.12 0.04 -0.12 -0.05 -0.03 -0.01 0.02 -0.03 -0.05 -0.02 0.05 -0.11 -0.14 -0.03 -0.01 0.03 0.03 -0.00 -0.15 -0.01 0.07 -0.09 -0.04 0.01 -0.01 -0.03 0.02 -0.06 -0.13 0.05 0.06 -0.15 0.11 0.07 0.10 -0.14 0.25 0.16 -0.21 0.16 0.05 -0.15 0.49 0.12 0.19 -0.11 -0.02 0.12 -0.03 0.26 0.16 -0.08 0.04 -0.03 0.12 -0.01 -0.04 0.19 0.10 0.10 0.09 -0.00 -0.03 -0.00 0.01 -0.02 -0.00 -0.02 -0.02 0.01 0.01 -0.08 0.02 0.00 -0.03 0.01 0.00 -0.06 0.01 0.01 -0.01 0.01 -0.09 0.02 -0.01 0.06 0.30 -0.02 0.10 -0.01 -0.18 -0.02 -0.03 0.00 0.03 -0.05 0.05 -0.05 -0.01 0.09 -0.05 -0.01 0.22 -0.03 -0.04 -0.02 -0.16 0.00 0.08 0.04 0.29 -0.02 0.01 0.27 -0.02 -0.21 0.07 -0.08 -0.27 0.19 -0.06 0.12 -0.07 -0.21 0.15 -0.19 -0.21 -0.07 0.01 -0.01 -0.07 0.01 -0.02 -0.07 0.01 -0.01 0.02 -0.00 -0.00 0.06 0.03 -0.02 -0.02 0.01 -0.02 0.18 -0.08 0.18 0.23 -0.21 0.21 0.11 -0.03 0.11 0.05 0.01 -0.03 0.01 -0.03 0.02 0.10 -0.01 -0.05 0.05 0.09 -0.10 0.03 0.06 -0.05 0.00 0.02 -0.03 0.01 0.06 -0.01 -0.07 0.01 -0.06 -0.06 -0.10 -0.04 -0.17 -0.15 0.27 -0.04 0.07 0.11 0.01 0.05 0.08 -0.01 -0.02 0.04 -0.00 -0.03 0.09 -0.04 0.04 0.19 -0.05 -0.02 0.03 0.01 0.09 -0.12 0.00 0.19 -0.07 -0.07 -0.02 -0.02 -0.08 0.03 -0.06 -0.18 -0.14 0.26 -0.15 -0.20 0.26 0.09 0.07 -0.10 0.06 0.05 -0.05 0.18 0.11 -0.28 -0.14 -0.05 -0.04 -0.25 -0.05 0.04 -0.12 -0.05 -0.01 0.11 -0.10 0.06 0.20 -0.20 0.03 0.01 -0.11 -0.01 -0.08 -0.01 -0.06 -0.08 -0.01 -0.00 -0.08 0.00 -0.02 -0.10 0.04 -0.08 -0.11 -0.03 -0.02 -0.07 0.02 -0.01 -0.17 -0.10 0.00 0.01 -0.01 0.01 -0.03 0.08 -0.00 0.00 0.02 -0.10 -0.00 -0.05 0.29 -0.02 -0.06 0.25 0.02 -0.00 -0.03 0.02 0.03 -0.00 0.05 -0.05 0.39 0.03 -0.00 -0.04 -0.04 0.03 0.02 0.01 0.05 -0.01 0.01 -0.02 0.02 0.00 -0.01 0.03 0.00 0.02 -0.09 0.01 0.01 -0.10 0.25 -0.12 -0.03 0.22 -0.11 0.03 0.33 -0.10 -0.27 0.06 -0.04 0.03 0.07 -0.06 0.02 0.06 -0.03 0.06 0.13 0.18 -0.03 0.17 0.27 -0.16 0.07 0.09 0.00 -0.03 -0.02 0.00 -0.05 -0.03 -0.08 -0.04 -0.01 0.00 -0.10 0.07 0.12 0.04 -0.07 0.01 0.02 -0.10 0.01 0.06 0.06 -0.04 -0.04 0.02 -0.01 0.08 0.01 0.01 0.06 0.07 -0.08 -0.08 0.26 -0.10 -0.05 0.25 -0.19 0.02 -0.04 0.02 0.02 -0.04 0.04 -0.01 0.18 0.14 -0.01 -0.03 0.03 0.07 -0.01 0.01 0.01 -0.07 0.02 -0.04 0.05 -0.04 -0.05 0.04 -0.04 0.08 0.06 -0.06 0.08 0.11 -0.06 0.31 0.00 0.02 0.30 -0.07 0.05 0.41 0.04 -0.04 -0.06 -0.06 0.07 0.01 -0.06 0.02 -0.03 -0.08 0.04 -0.12 -0.21 0.01 -0.14 -0.30 0.11 -0.09 -0.17 -0.01 -0.06 0.00 -0.01 -0.04 0.01 0.02 -0.05 0.00 -0.01 -0.06 0.02 -0.01 -0.04 -0.03 0.00 -0.00 -0.00 0.03 -0.02 -0.12 -0.02 -0.06 0.01 -0.02 0.09 0.04 -0.05 0.11 0.10 0.04 0.09 -0.24 -0.11 0.02 -0.20 0.02 -0.01 -0.01 0.01 -0.01 -0.04 -0.03 0.13 -0.13 -0.22 -0.01 -0.01 0.01 0.02 -0.02 -0.04 0.04 -0.01 -0.04 -0.03 0.01 -0.01 -0.01 -0.02 -0.03 0.16 0.03 0.08 0.25 -0.04 0.08 0.09 0.29 0.13 0.13 0.13 0.09 0.26 0.36 0.17 -0.19 -0.10 0.02 -0.17 -0.07 0.01 -0.24 -0.08 0.06 0.09 0.05 -0.06 0.17 0.07 -0.18 -0.01 -0.04 -0.08 -0.01 -0.02 -0.00 -0.00 0.00 -0.04 -0.02 0.00 0.02 -0.00 -0.07 0.03 -0.02 -0.04 0.02 -0.03 -0.06 0.01 -0.04 0.01 0.03 -0.09 0.01 -0.03 0.19 0.02 -0.05 0.22 0.11 0.15 -0.04 0.05 0.10 -0.01 0.03 0.05 -0.06 0.02 0.05 -0.06 0.08 0.12 -0.06 0.02 0.13 -0.07 0.01 0.06 0.08 -0.08 -0.04 0.07 -0.07 -0.03 -0.03 0.03 -0.04 -0.01 -0.03 -0.07 0.27 0.04 0.17 0.40 -0.13 0.17 -0.04 -0.16 -0.04 -0.05 -0.15 -0.02 -0.04 -0.16 -0.06 -0.16 0.22 -0.17 -0.27 0.20 -0.12 -0.02 0.19 -0.19 0.02 0.01 -0.05 0.07 0.02 -0.11 -0.05 0.03 -0.12 0.03 -0.03 -0.05 -0.00 -0.05 -0.10 0.03 -0.01 0.03 0.02 -0.01 -0.03 0.05 -0.03 -0.00 0.03 -0.12 0.02 0.04 -0.01 0.02 -0.04 -0.01 -0.08 0.20 -0.10 0.10 -0.11 0.01 0.04 0.05 -0.04 0.04 0.01 -0.02 0.04 -0.19 0.06 0.21 -0.19 0.08 0.31 0.06 -0.01 -0.00 -0.28 0.03 0.19 0.27 -0.05 0.10 0.20 -0.15 0.10 -0.09 0.06 -0.18 -0.10 0.04 -0.10 -0.12 -0.00 0.00 -0.28 0.20 0.01 0.01 0.02 0.00 0.03 -0.00 -0.04 0.04 0.04 0.01 0.05 -0.04 0.05 0.09 -0.06 0.02 0.02 -0.04 0.06 -0.08 0.11 -0.10 -0.13 0.27 -0.17 -0.03 0.06 -0.04 0.04 -0.07 -0.04 -0.00 -0.07 -0.25 0.07 -0.02 0.09 0.02 -0.06 0.07 0.04 -0.03 0.01 0.02 -0.08 -0.04 0.03 0.03 0.04 0.20 -0.12 0.20 -0.23 -0.06 0.01 0.03 -0.09 -0.08 0.01 -0.02 0.02 0.02 -0.01 0.05 -0.19 0.28 0.05 -0.21 0.44 -0.05 0.00 0.00 -0.04 -0.04 0.24 0.06 -0.25 0.02 -0.05 -0.22 0.13 -0.01 0.17 -0.00 0.05 0.17 0.02 0.03 0.02 -0.03 0.01 0.02 0.14 0.01 0.05 0.03 0.01 0.10 -0.08 -0.07 0.12 0.07 0.12 -0.01 -0.04 -0.02 -0.01 -0.04 -0.03 -0.02 -0.04 -0.02 0.04 -0.02 0.06 0.08 -0.06 0.05 0.00 -0.00 0.03 0.00 0.01 0.01 0.01 0.02 0.01 0.00 -0.00 -0.01 -0.00 0.01 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.04 -0.02 0.03 -0.01 -0.35 0.20 0.05 -0.14 -0.15 -0.03 -0.01 0.00 -0.07 0.01 0.01 0.02 -0.03 -0.00 0.02 -0.04 -0.01 -0.03 0.03 -0.05 0.01 -0.01 0.00 0.01 0.02 -0.00 -0.05 0.25 0.15 -0.01 0.01 -0.00 -0.03 0.05 0.00 0.06 -0.07 0.02 -0.18 0.72 0.04 0.01 0.01 -0.01 0.02 -0.01 -0.02 -0.01 0.00 0.07 -0.00 -0.05 -0.09 0.08 -0.09 -0.16 0.00 -0.05 -0.08 -0.04 0.07 0.05 0.04 -0.13 0.11 -0.11 0.08 0.00 0.03 0.01 0.02 0.04 0.01 -0.03 0.04 -0.02 -0.02 -0.00 0.03 0.09 -0.01 -0.00 -0.00 -0.04 -0.03 -0.02 -0.02 0.02 0.04 -0.05 0.05 -0.06 0.03 0.13 -0.07 -0.03 0.06 0.05 -0.14 -0.04 0.00 -0.20 -0.00 0.14 0.01 -0.02 -0.01 0.01 0.04 0.08 -0.14 0.10 -0.25 0.00 -0.03 -0.01 0.01 -0.01 0.01 0.04 -0.08 -0.05 -0.01 0.00 -0.00 0.01 -0.04 -0.01 -0.02 0.03 0.00 0.12 -0.34 -0.01 0.04 0.01 -0.07 0.09 -0.06 -0.14 -0.22 -0.07 0.64 0.01 -0.05 -0.04 -0.09 -0.07 0.02 0.16 -0.10 -0.08 0.01 0.06 0.04 0.02 0.21 -0.08 -0.01 0.00 0.08 -0.03 -0.01 -0.03 -0.06 -0.03 0.04 -0.06 0.03 0.02 0.00 -0.03 -0.12 0.00 0.01 0.01 0.03 0.03 0.02 0.00 0.02 -0.03 -0.01 -0.02 0.02 0.04 0.06 -0.02 -0.00 0.06 -0.00 0.20 0.09 0.07 0.11 0.14 0.17 -0.01 0.02 -0.00 -0.01 -0.01 -0.05 0.22 0.24 -0.17 -0.00 0.02 0.00 0.00 -0.00 -0.00 -0.05 -0.07 0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.02 0.02 0.01 0.01 0.11 -0.12 0.00 0.03 0.04 -0.04 0.00 0.03 0.01 -0.33 -0.08 0.64 0.00 -0.07 -0.08 -0.06 -0.10 -0.04 0.17 -0.11 -0.13 -0.09 -0.04 0.10 -0.08 0.07 0.00 -0.10 -0.03 0.09 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.02 0.05 -0.05 0.08 -0.08 -0.16 0.06 -0.03 -0.07 -0.19 0.01 -0.01 0.04 -0.01 -0.00 0.02 0.01 0.01 -0.04 0.01 0.06 0.08 -0.03 0.04 -0.13 -0.01 0.02 -0.04 0.01 0.02 -0.01 0.01 0.07 0.01 -0.03 -0.02 0.02 -0.05 0.04 0.05 -0.01 -0.02 -0.01 -0.04 0.44 0.01 0.02 -0.00 -0.04 0.03 0.02 -0.08 -0.32 -0.12 0.58 -0.05 0.10 0.14 -0.01 0.00 0.08 0.17 0.04 0.08 0.06 -0.08 -0.12 0.14 -0.13 -0.17 -0.02 -0.14 -0.15 -0.01 0.01 -0.00 0.02 0.03 0.06 -0.03 -0.01 -0.03 -0.01 0.03 -0.03 0.01 -0.05 0.02 0.06 -0.04 0.08 0.02 -0.07 0.00 0.12 0.11 -0.16 -0.08 -0.00 0.01 -0.02 -0.02 -0.09 -0.02 0.00 0.01 -0.04 0.01 0.00 -0.02 -0.10 0.21 -0.04 -0.48 -0.53 -0.01 0.02 -0.01 0.10 -0.11 0.25 -0.13 -0.00 -0.01 -0.13 0.04 0.01 0.17 0.12 -0.17 0.19 0.06 -0.16 -0.00 -0.00 -0.01 0.08 0.04 -0.00 -0.00 -0.00 -0.02 -0.01 0.05 -0.02 -0.15 -0.06 0.16 -0.01 0.02 0.03 -0.04 -0.01 0.04 0.08 0.00 0.02 0.04 -0.02 -0.02 0.06 -0.05 -0.03 0.01 -0.04 -0.03 -0.00 0.01 -0.01 0.05 0.05 0.03 0.00 -0.04 -0.06 -0.02 0.06 0.02 -0.03 -0.08 0.03 -0.11 -0.19 0.04 -0.04 -0.01 0.02 -0.06 0.12 -0.14 -0.02 -0.00 0.01 -0.00 -0.02 -0.03 0.06 0.01 0.01 0.06 0.01 -0.01 -0.05 -0.06 -0.03 -0.04 0.48 0.75 0.05 0.00 0.01 -0.13 -0.07 -0.05 -0.03 0.01 -0.01 -0.04 0.02 0.01 0.07 0.02 -0.02 0.10 -0.08 -0.01 -0.00 -0.00 -0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.03 0.08 0.02 -0.08 -0.03 -0.05 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.02 -0.00 0.01 -0.01 -0.02 0.01 -0.00 -0.05 0.02 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.02 0.01 0.01 0.00 0.01 -0.01 -0.04 0.01 0.05 -0.03 0.04 -0.06 -0.14 0.06 -0.14 -0.05 -0.44 0.01 -0.00 0.00 -0.00 -0.01 -0.11 -0.00 0.03 0.00 -0.00 -0.03 -0.10 0.02 -0.05 0.09 0.01 0.02 -0.01 0.02 -0.00 0.01 0.05 0.09 0.03 -0.02 -0.01 0.01 -0.04 0.04 0.03 -0.04 0.01 0.01 0.62 -0.06 0.02 0.01 0.01 0.01 -0.02 0.23 0.00 -0.17 -0.09 -0.15 0.01 -0.01 -0.02 -0.26 -0.09 0.15 0.16 -0.02 0.08 -0.01 0.02 -0.02 -0.06 -0.17 0.18 0.05 0.03 0.02 -0.00 0.00 0.01 -0.02 -0.02 0.01 0.00 0.02 0.02 0.00 -0.02 0.00 0.02 0.03 -0.02 -0.01 0.00 -0.01 0.02 0.05 -0.03 0.24 -0.11 0.16 -0.16 -0.05 -0.03 -0.04 -0.07 -0.22 -0.03 0.00 -0.03 0.04 -0.02 0.16 0.01 -0.04 -0.01 0.01 0.02 0.20 0.00 -0.00 0.02 -0.06 0.00 0.02 -0.00 0.01 -0.01 -0.12 -0.22 -0.04 0.01 0.02 -0.02 -0.05 0.17 0.05 -0.00 -0.01 0.02 0.19 0.19 0.02 0.00 -0.00 0.01 -0.01 0.03 0.01 0.03 0.00 -0.14 0.00 -0.00 -0.01 -0.08 -0.02 0.04 0.03 0.00 0.02 0.01 -0.04 0.04 -0.05 0.61 -0.39 0.02 -0.01 0.03 -0.00 0.02 0.01 -0.09 -0.07 0.01 -0.02 0.09 0.08 0.03 -0.07 -0.01 0.07 0.13 -0.06 -0.01 0.05 -0.03 0.06 0.09 -0.02 0.14 -0.02 0.02 -0.00 -0.03 0.02 -0.04 0.06 -0.03 -0.04 -0.03 0.01 -0.04 -0.03 -0.15 -0.00 -0.11 -0.01 0.02 0.10 0.56 -0.10 -0.06 -0.02 -0.17 -0.06 0.00 -0.04 -0.03 -0.00 0.09 0.17 0.01 0.06 0.04 -0.05 0.06 0.02 0.04 -0.00 0.02 -0.01 0.14 -0.16 -0.01 0.03 0.01 -0.00 0.05 -0.08 -0.03 0.06 0.03 0.11 0.00 -0.01 0.00 -0.04 0.00 0.04 -0.00 -0.00 0.01 -0.00 0.05 -0.03 0.01 -0.47 0.35 0.02 0.04 -0.01 -0.01 0.01 -0.00 -0.03 -0.00 -0.03 0.04 0.01 0.03 -0.00 -0.04 0.01 -0.01 0.05 -0.02 -0.03 0.04 -0.01 -0.01 0.03 -0.03 -0.30 0.16 -0.24 0.12 0.06 0.02 -0.00 0.07 0.10 -0.01 -0.01 -0.03 0.05 -0.03 0.02 0.00 -0.01 0.01 -0.00 -0.01 -0.01 0.04 -0.07 0.16 0.03 -0.04 -0.01 -0.00 0.01 -0.00 -0.06 0.01 0.04 0.02 -0.01 0.00 0.10 -0.21 -0.10 0.01 -0.00 -0.01 -0.18 0.08 -0.01 0.04 0.00 0.03 -0.02 0.49 0.03 -0.42 -0.22 -0.21 -0.02 0.00 -0.00 -0.03 -0.16 -0.05 0.23 -0.05 0.04 0.00 -0.00 0.02 0.06 0.08 -0.11 -0.06 0.00 -0.03 -0.00 -0.02 0.00 0.02 -0.00 0.02 -0.02 -0.02 -0.02 -0.01 0.03 -0.01 0.03 -0.03 -0.00 0.05 -0.02 -0.00 0.04 -0.04 -0.00 0.42 -0.26 0.38 -0.01 0.10 -0.08 0.05 0.08 0.23 -0.02 -0.01 -0.01 -0.02 -0.00 -0.05 -0.00 0.01 -0.01 0.00 -0.01 0.05 0.03 -0.04 0.11 -0.06 0.08 0.04 -0.01 -0.03 -0.01 0.08 -0.02 -0.07 -0.02 0.03 -0.01 -0.14 0.30 0.11 0.02 0.01 -0.00 -0.26 -0.09 -0.01 0.02 0.00 0.01 -0.02 0.31 0.01 -0.31 -0.15 -0.09 -0.02 -0.00 -0.00 0.04 -0.07 -0.07 0.12 -0.04 -0.02 0.00 0.02 0.00 0.02 -0.11 0.08 -0.01 0.01 0.00 0.07 -0.01 0.01 0.00 -0.13 0.11 -0.21 0.07 -0.02 0.08 0.10 -0.07 0.23 -0.11 0.03 0.22 -0.21 0.05 0.28 -0.06 0.03 -0.43 0.07 -0.14 0.14 0.06 0.04 -0.11 0.16 -0.10 -0.13 -0.02 -0.03 -0.12 -0.02 -0.01 -0.05 0.09 -0.03 -0.06 0.26 -0.02 -0.09 -0.04 0.06 0.04 0.04 -0.04 -0.00 0.02 0.00 -0.07 0.02 0.05 0.01 -0.04 0.05 0.13 -0.30 -0.13 0.02 -0.01 -0.01 0.06 0.16 -0.00 0.00 -0.01 -0.01 0.01 0.06 -0.04 -0.05 -0.03 -0.06 0.00 0.00 -0.00 -0.07 -0.08 0.02 0.10 -0.01 0.04 0.02 0.01 -0.00 0.01 0.16 -0.10 0.02 0.03 -0.01 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.02 0.03 -0.06 0.07 0.14 -0.21 0.17 -0.01 0.03 0.02 -0.00 -0.00 -0.02 -0.06 0.04 0.26 -0.00 -0.00 -0.00 -0.01 0.05 -0.01 0.10 0.12 -0.06 0.03 0.02 0.03 -0.00 -0.01 -0.01 -0.05 0.28 0.17 -0.00 0.00 0.00 -0.02 0.06 -0.05 -0.02 0.02 -0.01 0.11 -0.27 -0.02 -0.01 -0.01 0.01 -0.04 -0.02 0.06 0.06 0.02 -0.11 0.02 0.01 0.01 0.09 -0.04 -0.05 0.05 -0.00 -0.00 -0.02 0.00 0.02 0.42 -0.15 -0.37 -0.41 -0.14 -0.17 0.10 0.05 0.01 -0.08 -0.09 -0.03 -0.02 0.09 -0.12 0.15 0.00 0.07 -0.15 -0.02 0.06 -0.24 -0.06 0.00 -0.22 0.05 0.13 -0.01 -0.21 0.24 0.26 0.10 0.05 -0.14 0.23 0.04 0.04 0.01 0.00 0.14 -0.05 -0.07 0.01 -0.05 0.01 -0.02 0.29 -0.18 -0.10 -0.09 -0.04 0.29 0.04 0.17 -0.01 -0.01 -0.00 -0.17 -0.03 0.10 -0.01 0.02 -0.01 -0.02 0.12 -0.22 -0.00 -0.01 -0.00 -0.07 0.03 0.00 -0.00 0.01 0.01 0.07 -0.02 -0.12 0.06 0.03 -0.02 0.00 0.00 -0.00 -0.11 -0.18 0.01 0.11 0.01 0.18 0.00 -0.01 0.00 -0.04 0.01 0.03 0.03 0.08 -0.04 -0.01 -0.08 -0.03 0.11 -0.00 0.02 -0.02 -0.04 0.09 -0.08 0.05 -0.00 0.00 0.05 -0.10 -0.08 -0.01 -0.11 -0.02 0.10 -0.08 -0.20 -0.28 0.32 0.31 0.08 0.08 -0.11 0.17 -0.02 0.02 0.01 0.02 0.16 -0.07 -0.09 0.00 -0.04 -0.01 -0.02 0.22 -0.09 -0.13 -0.12 -0.01 0.19 0.12 0.21 -0.00 -0.00 -0.00 -0.23 -0.01 0.14 -0.00 0.02 -0.00 0.06 -0.03 -0.31 0.00 -0.01 -0.00 0.01 0.04 -0.00 -0.03 0.00 -0.01 0.05 -0.07 -0.14 0.06 0.05 0.06 0.00 0.00 -0.01 -0.12 -0.15 0.03 0.05 0.03 0.18 0.01 -0.01 -0.01 -0.08 0.03 0.06 0.08 0.11 -0.03 -0.07 0.07 -0.10 -0.10 0.09 0.11 0.15 0.12 -0.04 -0.08 -0.13 0.04 0.12 -0.13 -0.09 0.06 -0.32 0.08 0.16 -0.10 -0.13 -0.03 -0.09 0.10 0.06 -0.06 0.06 -0.00 -0.01 0.04 -0.01 -0.00 0.01 -0.04 0.01 -0.05 -0.02 0.00 -0.00 -0.07 0.52 -0.28 0.05 -0.01 0.10 0.38 -0.01 0.12 0.00 -0.00 0.00 -0.10 -0.00 0.07 -0.03 -0.01 0.01 -0.04 0.10 -0.16 -0.02 -0.01 0.00 -0.03 -0.06 0.00 0.01 0.00 -0.01 -0.03 -0.04 0.07 -0.01 0.00 0.10 -0.00 -0.01 0.00 0.02 0.07 0.01 -0.07 0.00 -0.04 0.01 0.00 -0.01 -0.09 0.05 0.06 0.09 0.03 0.03 -0.07 0.03 0.12 -0.09 0.12 -0.07 0.02 -0.14 -0.03 0.02 -0.04 -0.13 0.10 0.05 0.19 0.05 -0.02 0.24 0.18 0.12 0.12 -0.01 -0.07 0.10 0.19 -0.19 0.18 0.03 0.02 0.08 -0.04 0.01 -0.01 0.18 -0.11 -0.16 0.00 -0.03 -0.02 -0.01 0.16 -0.00 -0.26 -0.22 0.03 0.12 -0.02 0.03 0.00 -0.00 -0.01 -0.23 0.13 0.21 -0.00 0.01 0.01 -0.02 0.10 -0.14 0.01 0.02 -0.01 -0.02 -0.17 -0.02 0.01 0.00 0.00 0.13 -0.06 -0.22 0.08 0.04 0.09 -0.00 -0.00 -0.00 -0.04 -0.18 -0.04 0.05 0.02 0.20 0.01 -0.00 0.00 -0.04 0.13 -0.04 0.04 0.15 -0.08 -0.02 0.01 -0.00 -0.02 0.04 0.01 0.04 -0.00 -0.02 -0.01 -0.03 -0.01 0.02 -0.02 0.02 0.10 0.05 0.00 0.04 -0.06 -0.00 -0.07 -0.09 0.11 0.14 0.38 -0.17 -0.18 0.23 -0.07 -0.00 0.00 0.01 -0.12 0.07 0.11 0.00 0.02 -0.01 0.03 -0.22 0.10 0.04 0.15 -0.18 -0.18 0.08 -0.01 -0.01 -0.01 -0.00 0.11 -0.10 -0.13 0.01 0.01 0.00 0.05 -0.13 0.02 -0.00 -0.03 0.01 -0.04 0.24 0.02 -0.02 -0.00 0.01 0.07 -0.10 -0.14 0.19 0.09 -0.12 0.01 0.01 -0.00 -0.22 -0.25 0.07 0.27 -0.02 0.17 -0.01 0.01 0.01 0.13 -0.15 -0.02 -0.12 -0.04 -0.04 -0.00 0.00 0.03 -0.01 0.01 -0.03 -0.01 -0.04 0.01 0.01 0.01 -0.02 0.01 0.05 0.03 -0.09 -0.06 0.06 0.01 0.02 0.05 -0.14 -0.13 0.13 -0.12 0.22 -0.17 0.00 -0.10 -0.11 -0.01 -0.02 -0.01 -0.17 0.08 0.15 -0.00 -0.04 0.00 -0.04 0.38 -0.16 0.13 0.17 -0.11 0.31 0.01 0.14 0.00 -0.00 0.02 0.16 -0.17 -0.17 -0.01 0.02 -0.02 0.03 -0.07 -0.11 -0.01 -0.02 0.01 0.06 0.15 0.02 0.01 -0.01 0.01 -0.07 0.07 0.15 -0.04 -0.04 -0.12 0.00 -0.00 0.01 0.07 0.23 0.04 -0.05 -0.04 -0.27 -0.00 0.02 -0.00 0.08 -0.15 0.04 -0.06 -0.17 0.08 -0.00 -0.01 -0.00 0.02 -0.01 0.01 -0.01 -0.00 0.02 -0.01 0.01 -0.01 0.01 0.02 -0.02 -0.11 -0.12 0.04 -0.00 0.10 -0.01 0.25 0.27 -0.30 -0.18 0.07 -0.12 0.03 -0.01 0.02 0.01 0.01 0.00 0.12 -0.05 0.01 -0.00 -0.01 0.03 -0.04 0.31 -0.18 -0.13 -0.08 -0.06 0.25 -0.21 -0.10 0.00 -0.01 0.00 0.17 -0.06 -0.14 -0.02 -0.02 -0.00 -0.12 0.17 0.21 0.01 0.01 -0.00 -0.05 0.05 -0.00 -0.02 0.00 0.01 0.08 -0.04 -0.17 0.09 0.05 -0.03 0.00 0.01 -0.01 -0.08 -0.25 -0.04 0.18 0.00 0.21 -0.01 0.01 0.02 0.11 -0.09 -0.05 -0.11 0.04 -0.08 -0.00 -0.01 0.01 0.01 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.02 -0.01 -0.01 -0.00 0.02 -0.01 -0.09 0.05 0.12 0.11 -0.11 0.12 -0.18 0.15 0.00 0.09 0.11 0.00 -0.02 0.02 -0.35 0.17 0.12 -0.00 -0.00 0.01 -0.01 0.08 -0.01 0.19 0.36 -0.33 0.05 -0.07 -0.05 -0.00 0.00 -0.01 -0.13 0.13 0.14 -0.00 -0.01 0.01 -0.06 0.16 -0.01 0.01 0.01 -0.02 -0.11 -0.05 -0.02 -0.01 -0.01 0.02 -0.02 0.03 0.03 0.06 0.01 -0.20 -0.01 0.00 0.00 -0.18 -0.06 0.10 0.20 -0.05 -0.01 0.02 -0.03 -0.03 -0.24 0.12 0.15 0.24 -0.00 0.11 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.23 0.21 -0.20 0.43 0.27 0.00 -0.20 0.23 -0.10 -0.01 -0.00 -0.01 0.03 -0.02 0.00 -0.00 0.01 0.01 -0.00 -0.01 0.02 0.02 -0.04 0.10 -0.02 -0.12 -0.12 -0.01 -0.02 -0.02 -0.36 -0.21 0.12 -0.00 -0.02 0.02 -0.11 0.28 -0.01 -0.01 -0.03 0.01 0.08 0.14 0.02 0.01 0.00 -0.01 -0.07 -0.00 0.14 -0.05 -0.02 0.06 0.01 -0.01 0.01 0.05 0.20 0.05 -0.18 0.01 -0.14 0.00 0.02 -0.00 0.08 -0.11 0.01 -0.05 -0.05 0.00 0.00 0.01 0.00 -0.00 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 0.00 -0.00 0.01 0.00 0.01 0.02 0.02 0.00 -0.09 -0.01 -0.00 -0.01 0.01 -0.01 0.04 -0.03 0.04 -0.06 -0.00 -0.01 -0.02 -0.02 -0.15 0.05 -0.05 -0.00 -0.01 -0.00 -0.01 0.05 -0.00 0.23 0.05 0.27 0.03 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.04 -0.03 -0.00 0.00 -0.00 -0.00 0.01 -0.02 0.00 0.01 0.00 -0.02 0.01 0.00 0.01 0.01 -0.05 -0.31 -0.18 0.61 0.02 0.03 0.15 0.01 0.01 -0.01 -0.05 -0.31 -0.08 -0.00 0.08 0.37 0.01 -0.01 0.01 -0.01 -0.00 0.02 0.01 0.17 -0.11 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.03 -0.02 0.02 0.00 0.03 -0.02 0.06 0.00 0.01 0.14 0.05 0.03 -0.16 0.29 0.03 0.00 0.00 -0.01 0.09 -0.05 -0.08 0.00 -0.00 0.00 -0.00 0.06 -0.04 -0.01 -0.13 0.20 0.04 -0.04 -0.03 -0.03 -0.02 0.00 0.41 0.51 -0.03 -0.01 0.01 -0.01 -0.00 -0.08 0.16 0.01 -0.02 -0.01 -0.06 0.07 -0.01 -0.00 0.01 -0.01 -0.09 -0.09 0.17 0.04 0.03 0.07 0.01 -0.00 0.00 -0.21 0.15 0.21 0.07 -0.05 -0.18 -0.01 -0.02 0.00 -0.06 0.21 -0.11 0.04 -0.14 0.12 0.00 0.00 -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 -0.02 0.00 0.03 -0.02 -0.03 0.00 -0.00 -0.07 -0.08 0.02 0.14 -0.18 0.06 -0.00 0.01 -0.00 0.12 -0.07 -0.10 -0.00 0.00 -0.00 0.00 -0.04 0.03 -0.07 -0.14 0.13 -0.03 0.03 0.01 0.01 0.01 -0.00 -0.21 -0.22 0.04 0.00 -0.00 0.01 -0.00 0.05 -0.09 0.00 0.01 -0.01 -0.09 -0.03 -0.01 -0.02 0.02 -0.01 -0.10 -0.17 0.20 0.15 0.09 -0.02 -0.01 -0.00 0.02 -0.19 -0.02 0.14 0.58 -0.21 -0.37 0.00 0.03 -0.00 0.06 -0.08 0.01 -0.05 -0.17 0.10 -0.07 -0.09 -0.01 0.21 -0.18 -0.03 0.10 0.24 -0.14 -0.25 -0.07 -0.08 0.01 0.08 0.28 -0.01 0.11 0.24 0.07 0.16 0.22 -0.07 -0.05 0.04 -0.25 -0.18 0.01 -0.19 0.31 0.04 -0.02 -0.00 0.00 0.06 -0.03 0.03 0.01 -0.02 -0.00 0.00 0.00 0.01 -0.13 -0.00 -0.19 0.03 -0.02 -0.01 0.01 0.02 0.00 -0.06 -0.14 -0.02 0.00 0.01 -0.01 0.03 -0.07 -0.01 0.00 -0.01 0.00 -0.01 -0.04 -0.00 0.01 0.00 -0.02 -0.19 -0.00 0.36 -0.05 -0.03 -0.06 0.00 0.00 0.00 0.04 -0.03 -0.04 -0.03 0.01 0.02 0.00 0.01 -0.00 0.01 -0.05 0.03 -0.01 0.05 -0.04 0.01 -0.03 0.02 -0.01 0.02 -0.00 0.00 -0.02 0.00 0.02 0.01 0.00 -0.01 0.00 -0.02 0.02 0.02 -0.01 0.00 -0.08 -0.02 -0.06 0.00 -0.02 -0.45 -0.35 0.02 -0.27 0.55 0.11 -0.00 -0.00 -0.02 -0.04 0.03 0.07 -0.00 -0.00 -0.00 -0.00 0.03 -0.01 0.15 -0.00 0.23 0.01 0.03 0.04 0.02 0.03 0.01 -0.12 -0.24 -0.03 0.01 -0.01 -0.00 0.00 0.01 -0.01 0.03 -0.02 -0.01 -0.09 -0.05 -0.02 -0.01 -0.00 -0.00 0.05 -0.01 -0.10 -0.00 0.01 0.08 0.02 -0.00 -0.01 -0.15 0.07 0.14 -0.10 0.03 0.03 -0.00 0.01 -0.00 0.07 -0.11 0.01 -0.04 -0.05 0.01 0.01 0.00 -0.02 -0.02 0.02 0.00 -0.00 -0.02 0.01 0.02 0.00 0.00 0.01 -0.03 -0.01 -0.07 -0.09 -0.07 -0.00 0.34 -0.08 -0.01 -0.02 0.03 -0.07 -0.07 0.01 -0.04 0.10 0.04 -0.01 0.01 0.00 0.35 -0.14 0.46 0.01 0.01 0.00 0.01 -0.08 -0.02 -0.28 -0.02 -0.38 -0.05 0.01 -0.01 0.00 0.01 -0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 0.01 -0.05 0.05 0.01 -0.00 -0.00 -0.05 -0.01 -0.00 0.03 -0.00 -0.00 -0.18 0.03 0.36 -0.06 -0.04 -0.09 0.01 -0.00 -0.00 -0.09 0.01 0.07 -0.08 0.04 0.08 -0.01 0.00 -0.02 -0.06 -0.09 0.12 0.07 0.04 0.01 0.01 -0.00 0.00 -0.01 0.02 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 -0.00 -0.02 -0.02 -0.03 -0.02 -0.02 -0.01 0.04 0.00 -0.01 0.01 -0.09 -0.06 0.00 -0.25 0.35 -0.08 0.01 0.00 0.03 -0.04 0.00 -0.31 0.00 0.00 0.00 0.00 0.00 -0.02 -0.14 0.01 -0.22 0.00 -0.01 -0.01 0.00 0.01 0.00 0.02 -0.02 -0.03 -0.00 0.00 -0.00 0.01 -0.05 0.08 -0.01 -0.01 0.02 0.17 -0.05 0.02 0.00 0.00 0.00 -0.08 -0.03 0.18 0.04 0.01 -0.08 -0.03 0.01 0.02 0.48 -0.15 -0.40 0.21 -0.09 -0.23 0.01 -0.01 0.01 -0.04 0.09 -0.01 0.00 0.10 -0.05 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 0.02 -0.03 -0.02 0.04 0.04 0.09 -0.13 0.04 -0.03 0.05 0.10 0.02 0.03 -0.04 0.01 -0.05 -0.01 -0.00 -0.04 0.12 -0.03 0.57 0.00 -0.00 0.01 -0.00 0.03 -0.02 0.26 0.01 0.38 0.01 -0.08 -0.08 -0.00 0.00 -0.01 -0.03 0.03 0.02 -0.01 0.01 -0.01 0.03 -0.14 0.16 -0.01 -0.00 0.01 0.09 -0.02 0.01 -0.02 0.00 -0.00 0.08 -0.06 -0.18 0.07 0.05 0.07 -0.03 0.01 0.01 0.25 -0.13 -0.24 0.18 -0.06 -0.11 0.01 -0.00 -0.03 -0.18 -0.03 0.20 0.12 0.01 0.05 -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 0.01 -0.01 -0.11 -0.13 0.10 -0.03 -0.05 0.07 0.09 -0.14 0.19 0.11 -0.04 0.05 0.05 -0.05 0.03 0.00 -0.00 0.01 -0.07 0.03 -0.16 0.01 0.01 0.02 -0.01 0.06 -0.10 -0.01 0.02 -0.05 0.02 -0.23 -0.23 0.01 0.02 -0.02 -0.28 -0.14 0.10 -0.02 0.04 -0.02 0.11 -0.50 0.55 0.00 0.00 -0.00 -0.04 -0.02 -0.01 0.00 -0.00 0.00 -0.01 0.02 0.02 -0.02 -0.01 -0.01 0.01 -0.00 -0.00 -0.11 0.06 0.10 -0.05 0.01 0.02 0.00 0.00 0.01 0.06 -0.03 -0.04 -0.04 0.02 -0.03 -0.11 -0.28 0.64 -0.01 0.03 -0.04 0.04 0.13 -0.12 0.02 0.02 -0.04 -0.00 -0.07 -0.20 -0.11 0.04 -0.38 0.13 0.13 -0.28 -0.02 0.08 -0.11 0.11 0.11 -0.02 0.06 -0.17 -0.03 0.03 -0.01 0.03 0.04 -0.00 -0.01 -0.03 0.02 0.02 -0.03 0.02 0.03 0.03 0.03 -0.04 -0.02 0.05 0.01 -0.00 -0.01 0.00 0.02 0.04 0.00 0.00 0.01 0.00 0.01 -0.00 -0.08 -0.00 0.01 -0.01 0.06 0.05 -0.00 0.01 0.00 -0.01 -0.06 -0.01 0.12 -0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.03 0.00 -0.00 0.00 -0.01 0.01 0.01 0.00 0.14 -0.10 0.04 -0.12 -0.06 -0.03 0.04 0.01 -0.00 0.02 -0.00 0.00 0.01 0.00 0.01 0.00 0.05 0.19 0.28 -0.31 -0.02 -0.02 0.07 0.16 0.16 -0.19 0.09 0.02 0.02 0.03 -0.05 -0.00 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.00 -0.03 -0.01 -0.01 0.15 -0.03 -0.01 0.01 -0.01 0.05 0.45 0.50 -0.00 0.00 -0.01 -0.08 -0.02 0.03 -0.01 -0.02 -0.02 -0.02 -0.16 0.37 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.05 -0.03 -0.12 0.32 0.12 0.07 -0.09 -0.03 -0.00 -0.04 0.01 -0.01 -0.02 -0.01 -0.01 -0.04 -0.06 0.25 0.20 0.03 0.09 -0.29 -0.13 0.14 0.08 -0.10 0.04 -0.03 0.03 -0.05 0.10 0.00 0.00 0.02 0.01 0.12 -0.03 0.10 -0.01 -0.02 -0.02 -0.02 0.14 -0.02 -0.08 -0.02 -0.07 0.05 0.40 0.43 0.00 0.01 -0.01 -0.09 -0.04 0.03 -0.01 -0.01 -0.02 -0.01 -0.17 0.36 0.00 -0.00 0.00 -0.02 -0.01 0.00 0.01 -0.00 0.00 -0.02 -0.01 -0.00 0.03 0.01 0.01 0.00 0.00 -0.00 -0.01 0.01 0.01 -0.01 -0.00 -0.02 0.00 0.00 -0.00 -0.01 -0.01 0.02 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.04 0.01 -0.04 -0.01 -0.02 -0.01 0.01 -0.04 0.05 -0.05 -0.00 0.01 0.01 -0.01 -0.00 -0.00 0.04 -0.02 0.08 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.07 0.07 0.01 0.00 -0.03 -0.03 0.00 -0.01 0.00 0.04 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.03 0.00 -0.00 -0.00 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 -0.02 0.02 -0.10 0.19 0.17 0.09 -0.10 -0.27 -0.00 -0.03 0.01 0.01 -0.02 -0.00 -0.03 0.74 -0.50 0.02 0.05 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.02 -0.33 -0.27 -0.13 0.09 0.67 -0.25 0.03 0.04 -0.04 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.01 -0.03 0.01 -0.24 0.08 -0.22 0.02 0.01 -0.01 0.02 -0.11 -0.02 0.19 0.08 0.10 -0.06 0.20 0.16 0.00 0.00 -0.00 -0.03 -0.02 0.01 -0.00 -0.01 -0.00 -0.01 -0.02 0.07 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.03 0.00 -0.07 0.01 0.01 0.01 0.00 -0.00 0.00 -0.02 0.02 0.02 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.02 0.01 -0.03 -0.02 0.03 -0.03 0.25 0.09 0.09 -0.03 0.01 0.00 -0.01 -0.01 0.00 -0.12 -0.04 -0.04 0.04 -0.00 -0.04 -0.33 -0.25 -0.24 -0.30 -0.20 0.69 0.01 0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.00 0.01 0.01 -0.02 0.05 -0.00 0.14 0.01 0.01 -0.00 0.01 -0.08 -0.00 0.01 -0.05 0.09 -0.06 0.10 0.07 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.01 0.02 0.01 0.02 -0.01 0.15 0.06 0.03 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.05 -0.02 -0.01 -0.03 -0.03 0.02 0.37 0.52 -0.35 0.16 0.19 -0.37 -0.02 -0.08 0.10 -0.02 -0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.04 0.01 -0.09 -0.02 -0.02 0.02 -0.04 0.21 -0.02 0.01 0.03 -0.04 0.06 -0.31 -0.26 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.02 -0.01 -0.02 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.02 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 0.02 -0.00 -0.02 -0.00 -0.01 0.01 0.15 -0.04 0.03 -0.02 0.01 -0.00 -0.01 0.00 -0.00 -0.03 -0.01 -0.01 -0.04 0.02 -0.02 0.06 -0.15 0.76 0.18 -0.15 -0.47 0.01 0.04 -0.05 0.01 0.00 0.00 0.01 -0.02 -0.00 -0.01 0.00 0.01 0.06 -0.03 -0.03 -0.00 0.01 -0.02 0.01 -0.07 0.06 -0.05 0.03 -0.09 0.05 0.17 0.17 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.02 0.00 0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.03 -0.03 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.02 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.02 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.02 -0.02 0.02 0.11 0.05 0.50 -0.01 -0.00 0.00 0.06 -0.04 -0.03 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.05 0.06 -0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.03 -0.02 -0.03 0.40 0.23 0.01 -0.01 -0.02 -0.01 -0.06 0.28 0.03 0.21 0.10 0.12 -0.01 -0.01 -0.01 0.09 0.16 -0.01 0.13 -0.00 0.15 -0.03 -0.00 0.00 0.23 -0.12 -0.18 0.35 0.13 0.19 0.00 -0.00 0.00 -0.00 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 0.01 0.01 0.02 0.01 -0.01 0.02 0.00 0.01 -0.11 -0.04 -0.46 -0.01 -0.00 0.00 0.08 -0.05 -0.03 -0.00 0.00 -0.00 0.00 -0.02 0.02 0.06 0.06 -0.02 0.04 -0.01 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.02 -0.02 0.03 0.01 0.03 -0.36 -0.21 -0.01 -0.02 -0.04 -0.01 -0.10 0.52 0.04 0.37 0.18 0.22 -0.00 0.00 -0.00 0.01 0.02 0.00 0.02 -0.01 -0.00 -0.02 -0.00 -0.00 0.12 -0.06 -0.10 0.19 0.07 0.10 -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 -0.03 -0.02 -0.04 0.00 -0.03 -0.01 0.03 0.01 -0.00 0.06 -0.04 0.05 -0.05 -0.02 -0.20 -0.01 0.00 0.00 0.06 -0.04 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.01 0.06 0.06 0.00 -0.02 0.00 -0.00 -0.01 0.00 0.00 0.05 -0.05 -0.06 -0.00 0.00 0.00 0.01 -0.02 -0.03 0.01 0.01 0.01 -0.15 -0.09 -0.00 0.01 0.03 0.01 0.08 -0.42 -0.04 -0.29 -0.14 -0.17 -0.01 0.00 0.00 0.01 -0.05 -0.02 -0.01 0.01 -0.02 -0.05 -0.00 -0.00 0.33 -0.17 -0.26 0.51 0.20 0.27 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.04 0.08 -0.01 -0.05 0.10 0.07 0.14 0.02 -0.00 0.03 -0.04 0.03 0.01 0.01 0.04 0.00 -0.00 -0.00 -0.05 0.02 0.01 -0.05 0.03 -0.02 0.03 -0.40 0.37 -0.01 -0.02 0.02 0.77 -0.11 0.09 -0.00 0.01 0.00 0.03 -0.04 -0.04 -0.02 0.01 -0.00 0.05 -0.12 -0.05 -0.00 -0.00 -0.00 0.03 0.02 0.00 0.00 0.00 0.00 0.01 -0.02 -0.00 -0.02 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.01 -0.00 0.02 0.01 -0.15 -0.03 0.01 -0.27 0.23 -0.25 -0.04 0.01 -0.12 0.02 0.00 -0.01 -0.14 0.08 0.08 -0.00 0.00 -0.00 0.00 -0.04 0.03 -0.10 -0.12 0.03 0.08 -0.01 0.01 0.03 -0.03 -0.00 -0.25 0.27 0.29 0.01 -0.00 -0.01 -0.05 0.10 0.13 0.01 -0.00 0.01 -0.08 -0.04 0.00 0.00 0.01 -0.00 0.00 -0.10 0.02 -0.05 -0.02 -0.03 -0.03 -0.02 -0.02 0.18 0.42 0.01 0.29 -0.00 0.36 -0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.05 -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 0.01 -0.07 -0.02 -0.09 0.01 -0.07 -0.01 -0.17 -0.03 0.01 -0.23 0.18 -0.21 0.02 -0.01 0.06 -0.04 -0.01 0.01 0.40 -0.22 -0.19 -0.01 0.01 -0.00 0.01 -0.07 0.05 0.31 0.33 -0.06 0.12 -0.02 0.01 0.03 -0.02 -0.00 -0.20 0.22 0.24 0.01 -0.00 -0.01 -0.06 0.12 0.15 -0.00 -0.00 -0.00 0.04 0.03 0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.03 -0.01 -0.01 -0.01 0.01 0.02 0.01 -0.09 -0.25 -0.03 -0.17 0.01 -0.17 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.07 0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.11 -0.05 -0.10 0.04 -0.13 -0.07 0.39 0.08 -0.03 -0.01 -0.03 0.02 -0.02 0.02 -0.04 -0.03 -0.00 0.01 0.32 -0.17 -0.15 0.00 0.00 0.00 -0.00 0.02 -0.02 0.22 0.25 -0.06 -0.06 0.01 0.00 -0.00 0.00 0.00 0.04 -0.02 -0.03 -0.03 0.01 0.02 0.16 -0.29 -0.34 0.00 -0.00 0.00 -0.03 -0.02 -0.00 -0.00 0.01 0.00 0.01 -0.08 -0.01 -0.04 -0.02 -0.03 -0.02 -0.02 -0.02 0.12 0.32 0.02 0.20 0.00 0.28 0.01 0.00 0.00 -0.07 0.04 0.06 -0.14 -0.09 -0.06 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 0.03 0.01 0.05 0.00 0.03 0.00 0.41 0.08 -0.04 -0.27 0.16 -0.21 0.01 0.01 0.07 0.02 0.00 -0.01 -0.18 0.10 0.09 0.01 -0.00 0.00 -0.00 0.05 -0.04 -0.14 -0.15 0.03 -0.09 0.02 0.01 0.03 -0.02 0.00 -0.18 0.21 0.23 -0.04 0.01 0.02 0.17 -0.32 -0.35 -0.00 -0.00 -0.00 0.04 0.04 0.00 0.00 -0.00 -0.00 -0.01 0.06 0.00 0.03 0.01 0.02 0.01 0.01 0.01 -0.09 -0.25 -0.02 -0.15 0.00 -0.21 -0.01 -0.00 -0.00 0.06 -0.02 -0.05 0.12 0.04 0.07 -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 -0.03 -0.05 0.42 0.15 0.42 -0.32 0.50 0.40 0.03 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.00 0.09 -0.07 -0.09 0.00 -0.01 -0.00 -0.01 0.09 -0.04 0.18 0.13 0.04 -0.09 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 -0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.05 -0.02 -0.03 -0.01 -0.02 -0.00 -0.00 -0.00 0.02 0.04 0.00 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.02 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.08 0.03 -0.01 0.43 -0.45 -0.16 0.66 0.07 0.34 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.05 0.05 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 0.04 -0.02 -0.01 0.00 -0.10 0.08 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.03 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 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 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.03 -0.47 0.52 0.22 0.57 0.07 0.32 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.02 -0.01 0.00 -0.00 -0.00 0.00 0.03 0.03 0.00 -0.00 -0.01 0.01 -0.02 0.02 -0.00 0.03 -0.01 -0.00 0.00 0.10 -0.08 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -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 0.00 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 -0.01 0.01 0.00 0.12 -0.12 -0.05 0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.04 0.04 -0.06 -0.01 0.01 -0.00 0.00 -0.00 0.21 0.68 -0.65 -0.00 0.00 -0.00 0.01 -0.01 0.02 -0.01 -0.00 -0.00 0.14 0.06 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -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 0.03 0.00 0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.01 0.01 -0.00 0.00 0.01 -0.00 -0.05 -0.11 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.01 0.01 0.02 -0.02 0.00 -0.00 0.00 -0.03 0.02 -0.05 0.00 0.00 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.02 0.07 0.01 0.07 -0.00 0.03 -0.03 -0.04 -0.05 -0.04 -0.05 -0.51 0.46 0.70 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.00 0.01 -0.02 -0.05 -0.04 0.03 -0.03 -0.06 -0.04 -0.02 0.01 0.00 0.01 -0.00 -0.05 -0.10 0.00 0.00 0.01 -0.01 0.02 0.00 -0.00 0.00 0.00 0.00 -0.04 -0.10 0.11 -0.00 0.00 -0.00 0.06 -0.04 0.09 -0.06 -0.02 -0.01 0.89 0.35 0.15 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 -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 -0.07 -0.00 -0.03 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.03 -0.02 0.01 -0.03 -0.05 0.01 0.42 0.87 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 0.07 -0.11 -0.05 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.05 0.04 -0.09 -0.01 -0.00 -0.00 0.10 0.04 0.02 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.02 0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 -0.05 0.06 0.08 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.02 -0.01 0.02 0.03 0.55 0.33 -0.18 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.06 -0.06 -0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.02 -0.00 0.00 0.00 0.03 0.01 0.01 -0.03 -0.02 0.00 -0.01 -0.01 0.13 0.02 0.00 0.01 -0.29 -0.03 -0.15 0.03 -0.05 0.01 -0.02 0.01 -0.03 0.34 -0.19 0.49 0.01 0.08 -0.03 -0.00 0.00 0.00 0.01 0.01 0.01 0.03 -0.03 -0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.03 0.00 0.02 0.00 -0.01 -0.01 0.01 -0.01 -0.02 0.03 0.01 -0.01 0.01 -0.01 -0.01 0.02 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.15 0.17 0.09 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.04 0.03 -0.06 -0.00 0.00 0.00 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.04 -0.01 -0.02 0.70 0.08 0.37 -0.08 0.14 -0.02 -0.02 -0.01 -0.01 0.21 -0.12 0.30 0.06 0.33 -0.07 -0.00 0.00 0.00 0.01 0.01 0.01 0.03 -0.03 -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 -0.01 0.01 0.00 0.02 0.00 0.01 0.00 -0.03 -0.03 -0.06 0.08 0.15 0.53 0.32 -0.18 0.01 -0.01 -0.01 0.02 0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.17 0.19 0.11 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.02 -0.06 -0.00 0.00 0.00 0.05 0.02 0.01 -0.03 -0.02 0.00 -0.01 -0.01 0.11 -0.01 -0.00 -0.01 0.23 0.02 0.12 -0.03 0.04 -0.00 0.02 0.01 0.02 -0.27 0.15 -0.39 -0.07 -0.34 0.08 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.03 0.03 0.05 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.02 0.01 0.06 -0.09 -0.19 0.17 0.10 -0.06 -0.02 0.01 0.01 0.03 0.06 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.22 -0.24 -0.14 -0.00 -0.00 0.00 -0.03 0.02 -0.03 0.41 -0.29 0.65 0.01 0.00 -0.00 -0.08 -0.03 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.03 -0.01 -0.00 -0.00 0.15 0.02 0.08 -0.01 0.03 -0.00 0.00 -0.01 0.01 -0.09 0.04 -0.13 0.04 0.17 -0.03 0.00 -0.00 -0.00 0.02 0.01 0.01 -0.02 0.02 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 0.01 -0.00 0.02 0.02 0.09 -0.13 -0.24 -0.12 -0.07 0.04 0.02 -0.03 -0.02 0.06 0.09 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.40 0.45 0.25 -0.00 -0.00 0.00 -0.02 0.02 -0.01 0.20 -0.14 0.33 0.00 0.00 -0.00 -0.07 -0.02 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.03 0.01 0.00 0.00 -0.10 -0.01 -0.05 0.01 -0.01 0.00 -0.00 0.03 -0.02 0.16 -0.07 0.22 -0.09 -0.42 0.08 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.03 0.03 0.05 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.04 0.07 0.06 0.04 -0.02 0.02 -0.03 -0.01 0.05 0.08 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.32 0.36 0.21 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.04 -0.03 0.06 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.02 0.00 0.01 -0.29 -0.02 -0.15 0.02 -0.02 0.01 0.00 -0.05 0.02 -0.15 0.06 -0.21 0.15 0.68 -0.14 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.31 0.43 0.74 -0.14 -0.08 0.05 -0.00 -0.00 -0.00 0.02 0.04 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.01 -0.02 -0.06 0.18 -0.13 0.24 -0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.09 -0.05 0.12 -0.02 -0.08 0.01 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.02 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 -0.07 0.75 0.65 -0.01 0.02 0.03 0.03 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.02 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.05 -0.04 0.06 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -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 -0.01 -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 -0.00 0.00 -0.02 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 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.01 0.00 -0.04 -0.03 -0.04 0.65 0.45 0.60 -0.05 0.02 0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.02 0.01 -0.01 -0.02 -0.13 -0.08 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.14 -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 0.01 0.01 -0.06 -0.03 -0.04 0.93 -0.01 0.02 -0.00 0.04 0.01 0.02 0.13 -0.26 0.02 0.00 -0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.06 -0.01 0.01 0.93 0.08 -0.07 -0.01 0.01 0.00 -0.01 0.03 -0.03 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 0.04 -0.01 0.02 -0.00 0.05 0.01 0.03 0.14 -0.29 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -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 -0.01 -0.05 -0.03 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.00 0.30 0.02 -0.02 0.01 -0.02 -0.01 -0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.01 0.32 0.03 -0.05 0.01 -0.13 -0.04 -0.07 -0.38 0.79 -0.06 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 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 3586.11187 4329.12387 5403.90277 0.99499 -0.0984 -0.01795 0.0979 0.99484 -0.02665 0.02048 0.02476 0.99948 asymmetric 1 0.02415 0.02001 0.01603 0.50326 0.41688 0.33397 637189.8 49.03 61.99 74.59 80.36 87.40 101.74 115.98 121.51 139.10 158.50 167.98 227.50 230.77 247.06 254.02 273.00 287.00 319.64 322.23 346.74 379.50 401.94 415.59 425.47 444.95 457.04 473.95 502.16 510.29 522.17 549.60 573.54 579.20 680.09 707.90 714.87 734.53 746.08 769.16 784.15 810.52 858.99 897.74 929.72 953.60 985.25 1062.55 1091.44 1097.09 1115.97 1212.50 1246.86 1338.08 1424.83 1434.58 1510.96 1570.14 1598.80 1742.61 1899.62 2343.28 2347.43 2355.85 2382.54 2434.90 2440.16 2466.36 2480.17 2538.76 3767.89 3968.72 4574.28 4620.57 4967.99 5067.73 5184.48 5206.33 5232.20 5266.44 5274.14 5330.67 5389.13 5488.69 5574.80 5581.79 5583.19 5583.98 0.242693 0.267463 0.268407 0.189354 -1012.750905 -1012.726135 -1012.725191 -1012.804244 167.835 86.305 166.381 0.000 0.000 0.000 0.889 2.981 42.202 0.889 2.981 32.795 166.058 80.343 91.384 1 0.594 1.983 5.577 2 0.595 1.980 5.112 3 0.596 1.977 4.746 4 0.596 1.975 4.599 5 0.597 1.973 4.433 6 0.598 1.968 4.133 7 0.600 1.962 3.876 8 0.601 1.960 3.785 9 0.603 1.952 3.520 10 0.606 1.941 3.266 11 0.608 1.935 3.153 12 0.621 1.894 2.572 13 0.622 1.891 2.545 14 0.626 1.877 2.417 15 0.628 1.871 2.365 16 0.633 1.854 2.230 17 0.638 1.841 2.138 18 0.648 1.807 1.941 19 0.649 1.805 1.927 20 0.658 1.778 1.795 21 0.670 1.739 1.637 22 0.680 1.712 1.538 23 0.685 1.694 1.481 24 0.690 1.682 1.441 25 0.699 1.656 1.366 26 0.704 1.640 1.322 27 0.712 1.617 1.263 28 0.726 1.577 1.171 29 0.731 1.566 1.145 30 0.737 1.549 1.110 31 0.751 1.509 1.031 32 0.765 1.473 0.968 33 0.768 1.465 0.953 34 0.830 1.311 0.730 35 0.848 1.268 0.678 36 0.852 1.257 0.666 37 0.866 1.227 0.632 38 0.874 1.209 0.613 39 0.890 1.174 0.577 40 0.900 1.151 0.555 41 0.919 1.111 0.517 42 0.955 1.038 0.455 0.800635e-87 -87.096566 -200.547254 0.342192e+25 24.534269 56.492243 0.760730e+10 9.881230 22.752374 0.100000e+01 0.000000 0.000000 0.137192e+09 8.137328 18.736889 0.327877e+07 6.515711 15.002980 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4513 -1.5438 -0.0847 3.7818 -76.3061 -86.5204 -73.7504 -7.1039 -1.8464 -0.1982 2.5529 -7.6614 5.1086 -7.1039 -1.8464 -0.1982 -35.4675 -83.8454 -56.2767 58.6491 3.3654 47.2078 22.9826 21.3824 16.8663 8.4862 -1813.4158 -1506.2816 -726.2805 -56.3674 -9.6748 -89.9085 25.4184 -14.0932 -7.7542 -513.7558 -392.9915 -367.2861 34.9887 17.4356 42.3729 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9935977 1.492E-9 2.152E-5 0.2426928 0.2674626 -1012.7261352 -1012.725191 -1012.8042441 -0.377965,-3.7276493,4.1056143,-5.2149723,-2.7641815,-2.1804476 C01 [X(B1F3H18O9)] -1.0810951 0.6725414 0.7698772 1.8795867 0.0041137 0.035048 0.0840037 2.0023197 0.0139035 -0.0448863 0.0338237 1.8639085 -1.0392265 0.1520308 0.2936341 0.1307941 -0.6009419 -0.0739499 0.3298453 -0.0806214 -0.6133753 -0.8496339 -0.1682849 -0.2829513 -0.157805 -0.5922314 -0.1929596 -0.2908766 -0.2114597 -0.9051383 -0.4759106 0.0940487 0.0261965 0.0576129 -1.079097 -0.1800948 0.0338315 -0.167341 -0.5132561 -1.0070545 0.210136 0.2881535 0.2089962 -1.1245528 0.1233403 0.3175433 0.1355446 -0.9910584 1.1153997 0.0100018 -0.540131 0.0316242 0.2177376 0.016749 -0.503394 0.034212 0.6385958 0.4656733 -0.433886 -0.0480362 -0.4630225 1.1824702 0.1884303 -0.0459741 0.1789118 0.2881567 0.403559 -0.0156978 0.0179124 0.0050171 0.2911971 -0.0163704 0.0253073 0.0085235 0.2401946 0.317291 0.0805067 -0.0186995 0.1134174 0.3601236 -0.0834735 -0.0454862 -0.0665474 0.3755126 0.3109394 0.0432695 0.0317231 0.0542289 0.3391154 0.2024034 0.0585606 0.2071973 0.6092021 -0.7802829 0.0337484 -0.0049671 0.0793521 -1.0512547 -0.0781187 0.0031025 -0.0346903 -0.6332615 0.4148289 0.234406 0.1661671 0.1941954 0.5197092 0.1518191 0.1360757 0.1287676 0.3990846 -0.9517625 -0.1182223 0.0076642 -0.1363731 -0.4764552 0.0281259 0.0620264 -0.035384 -1.0253045 0.2440368 0.0470106 0.0228841 0.0289306 0.2643304 -0.0468695 -0.0259051 -0.0107828 0.3407003 0.4507226 0.0466715 -0.133342 0.0698538 0.2897883 -0.1138821 -0.1127708 -0.0986604 0.4202406 0.4540141 0.0982824 0.3355962 0.1000186 0.2708561 0.077222 0.3187939 0.1111683 0.8730042 -0.6621178 0.0536893 -0.0036287 0.0454912 -0.8609545 -0.0897407 -0.0216108 -0.0654044 -0.6937317 0.4877733 -0.1191075 0.0535373 -0.151179 0.4057315 -0.0361655 0.0879336 -0.0679745 0.2685906 -0.7042473 0.0316019 -0.1520366 0.0522749 -0.7608712 -0.1828206 -0.1785169 -0.1751558 -0.8362991 0.3369938 -0.0837778 -0.0640654 -0.1060001 0.6643777 0.2912845 -0.0713464 0.2329185 0.4081205 -0.747088 0.0262903 0.0221797 0.0035973 -0.5915706 -0.080082 0.0142995 -0.0637179 -0.7356856 0.3198757 0.0093813 -0.002856 0.0251865 0.211933 0.0605436 0.0006797 0.0147149 0.3114602 -0.7000576 0.0445201 0.0387923 0.0834423 -0.645251 -0.047803 0.0444225 -0.0504956 -0.746048 0.4354333 -0.2066409 -0.0901119 -0.2321841 0.4844344 0.0983069 -0.0876802 0.0809414 0.3488627 0.2703004 -0.0311237 0.0038194 -0.0832838 0.2636414 0.0041106 0.0030035 -0.0002044 0.3256171 -0.8282337 -0.0078978 0.0616999 -0.0040265 -0.6633004 0.0762353 0.0531469 0.0729958 -0.8460015 0.4810597 -0.221446 0.0461867 -0.2008363 0.4089793 -0.0206642 0.0472163 -0.0374155 0.331739 0.4781332 0.1232053 0.0961051 0.0900758 0.3162367 0.1013748 0.0998482 0.1132748 0.3752253 -0.8541666 -0.1434949 0.0151394 -0.1071753 -0.6739597 0.0883978 0.0177023 0.1519747 -0.8412159 0.2994412 0.0391538 0.0144335 0.0106745 0.2356296 -0.0076311 0.017011 -0.0669968 0.2801038 0.4347198 0.1675115 -0.2360467 0.1730981 0.3918292 -0.2716214 -0.2419024 -0.2721168 0.6820568 94.7051167|-1.5142257|93.0708571|-3.7928079|3.8777468|91.8992734 -0.000002223 0.000031378 0.000006746 -0.000005574 0.000014630 -0.000001889 0.000018799 -0.000003335 0.000017132 0.000004140 -0.000021352 0.000000038 -0.000046111 -0.000012213 -0.000029453 0.000024518 -0.000014155 -0.000001048 -0.000013517 0.000032110 0.000014954 -0.000015629 -0.000004748 -0.000018948 0.000007860 0.000012633 -0.000003667 0.000008603 -0.000043733 0.000006378 0.000036169 0.000002311 0.000001520 -0.000008883 -0.000014885 -0.000000048 -0.000007201 0.000017526 -0.000044038 -0.000005593 -0.000012717 0.000000941 -0.000008869 -0.000008439 0.000000607 0.000007114 0.000001157 0.000066496 -0.000000631 -0.000021382 0.000011829 0.000000721 -0.000014238 -0.000012979 0.000025355 -0.000008358 -0.000004285 -0.000012040 0.000027258 -0.000001048 0.000036405 0.000042259 -0.000032589 -0.000028901 0.000013442 0.000020929 0.000022630 0.000033349 0.000027869 -0.000004213 -0.000042632 -0.000020015 -0.000004982 -0.000005151 -0.000006041 0.000039261 0.000027342 0.000007845 -0.000055011 -0.000040923 0.000000243 -0.000022639 -0.000015783 0.000022783 0.000006442 0.000004082 -0.000003667 -0.000006895 0.000010426 0.000014068 0.000010895 0.000014142 -0.000040660 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:-.4912,-1.8424,-.4342;-1.7284,-1.6851,.2244;.5454,-1.4179,.4663;-.2539,-3.1211,-.8508;-.5063,-.9309,-1.6263;.3507,-.9098,-2.188;-.8752,.0171,-1.4906;2.5554,-1.152,-.1488;2.0737,1.2802,1.6103;.6435,-.5247,1.9811;-1.4824,1.3875,-1.2851;-.8841,2.0703,-.9145;1.6825,-.7388,-2.8853;2.0007,-1.4263,-3.4778;-2.2173,1.3099,-.6523;2.3487,-.6366,-2.1484;2.4563,1.6702,.8091;1.7568,2.2555,.47;3.0983,-.5517,-.6761;2.9782,.3167,-.2279;.8032,.1385,2.6784;1.0414,-.3484,3.4736;-3.1092,.5618,.8757;-2.753,-.3368,.7441;-4.0577,.4703,1.0105;-1.1677,2.1052,2.2966;-.5404,1.4289,2.6121;-1.9386,1.6096,1.9713;.0681,3.1347,.1892;.061,4.0942,.117;-.403,2.8939,1.0329; 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:-.4912,-1.8424,-.4342;-1.7284,-1.6851,.2244;.5454,-1.4179,.4663;-.2539,-3.1211,-.8508;-.5063,-.9309,-1.6263;.3507,-.9098,-2.188;-.8752,.0171,-1.4906;2.5554,-1.152,-.1488;2.0737,1.2802,1.6103;.6435,-.5247,1.9811;-1.4824,1.3875,-1.2851;-.8841,2.0703,-.9145;1.6825,-.7388,-2.8853;2.0007,-1.4263,-3.4778;-2.2173,1.3099,-.6523;2.3487,-.6366,-2.1484;2.4563,1.6702,.8091;1.7568,2.2555,.47;3.0983,-.5517,-.6761;2.9782,.3167,-.2279;.8032,.1385,2.6784;1.0414,-.3484,3.4736;-3.1092,.5618,.8757;-2.753,-.3368,.7441;-4.0577,.4703,1.0105;-1.1677,2.1052,2.2966;-.5404,1.4289,2.6121;-1.9386,1.6096,1.9713;.0681,3.1347,.1892;.061,4.0942,.117;-.403,2.8939,1.0329; 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 CONF57 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 1090.5836577671 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) -0.0330899339 0.000000 1.410336 0.000000 1.437183 2.302149 0.000000 1.365627 2.322155 2.296614 0.000000 1.500737 2.342467 2.392059 2.337067 0.000000 2.157427 3.277672 2.709425 2.653947 1.024901 0.000000 2.172877 2.562507 2.811879 3.262470 1.026298 1.687704 0.000000 3.136851 4.332912 2.118768 3.501753 3.406702 3.012835 3.864715 0.000000 4.528695 5.016893 3.305168 5.553906 4.692623 4.710737 4.461706 3.040023 0.000000 2.976115 3.171453 1.761276 3.945407 3.807893 4.197001 3.827852 2.930088 2.332515 0.000000 3.484151 3.432217 3.879392 4.693160 2.538598 3.074583 1.512938 4.903432 4.586981 4.340949 0.000000 3.961652 4.014090 4.014671 5.229918 3.107546 3.468041 2.132517 4.774843 3.968282 4.177548 0.980549 0.000000 3.457064 4.711680 3.603812 3.682968 2.532394 1.513016 3.009751 2.901899 4.943647 4.980699 4.135025 4.285144 0.000000 3.955575 5.261103 4.204024 3.854432 3.155713 2.157053 3.781953 3.386015 5.763579 5.696882 4.985696 5.207532 0.961724 0.000000 3.600545 3.158696 4.040331 4.850552 2.982817 3.725526 2.043289 5.393725 4.851044 4.299334 0.972887 1.557055 4.938773 5.767226 0.000000 3.529553 4.832398 3.270915 3.824903 2.917255 2.016968 3.354668 2.075216 4.228152 4.469111 4.418113 4.393271 0.998673 1.584948 5.184129 0.000000 4.750962 5.395444 3.647637 5.749487 4.633968 4.480153 4.372637 2.981935 0.969708 3.078512 4.469714 3.780040 4.477789 5.307845 4.909926 3.752283 0.000000 4.760643 5.266361 3.867980 5.890239 4.434979 4.365821 3.972591 3.554069 1.533615 3.354444 3.784915 2.987484 4.497689 5.403690 4.236343 3.945947 0.973080 0.000000 3.822168 5.039069 2.927916 4.227207 3.746969 3.156423 4.095825 0.965948 3.103754 3.617687 5.011410 4.774018 2.630600 3.133545 5.632174 1.654287 2.748640 3.315685 0.000000 4.091584 5.134534 3.067463 4.759502 3.956468 3.499928 4.066042 1.530376 2.263906 3.322433 4.707516 4.296901 3.139209 3.815146 5.306505 2.234561 1.783158 2.395348 0.984653 0.000000 3.910008 3.969523 2.717128 4.919208 4.624865 4.998560 4.495868 3.567768 2.014542 0.975575 4.742756 4.414527 5.700739 6.463914 4.646447 5.127161 2.927939 3.204369 4.122736 3.634434 0.000000 4.455489 4.473867 3.230148 5.297745 5.361284 5.731083 5.333859 4.007499 2.681427 1.554674 5.659332 5.367777 6.403084 7.099606 5.512875 5.779197 3.629914 4.039049 4.636012 4.230253 0.962345 0.000000 3.788189 2.716543 4.176517 4.969713 3.906867 4.850055 3.299544 6.006225 5.283794 4.060197 2.828014 3.229833 6.228794 7.001220 1.920964 6.353802 5.675176 5.168274 6.494752 6.191502 4.328566 4.980459 0.000000 2.961587 1.771401 3.482128 4.067171 3.319551 4.307946 2.940271 5.444313 5.163474 3.619550 2.950513 3.469577 5.745266 6.450513 2.224530 5.872295 5.582841 5.208900 6.025008 5.849613 4.076039 4.674076 0.975564 0.000000 4.489537 3.269498 5.004992 5.552681 4.639906 5.618643 4.072978 6.907140 6.213626 4.902325 3.569789 4.041954 7.041983 7.774721 2.618588 7.228147 6.626562 6.106261 7.422767 7.145662 5.149795 5.721629 0.962320 1.557144 0.000000 4.847530 4.356001 4.324005 6.168928 5.004467 5.613110 4.334588 5.518194 3.414417 3.208760 3.666447 3.223821 6.562343 7.473545 3.229627 6.296084 3.941422 3.451309 5.839094 5.173006 2.810331 3.505035 2.858435 3.299484 3.560718 0.000000 4.470392 4.099986 3.726720 5.725154 4.851240 5.413388 4.351766 4.885509 2.803488 2.369946 4.009678 3.600931 6.313695 7.190078 3.671885 5.939399 3.505602 3.247936 5.289252 4.656565 1.864132 2.530456 3.219615 3.391553 3.981834 0.974823 0.000000 4.449486 3.735111 4.195386 5.760430 4.631251 5.374727 3.956204 5.684815 4.041946 3.350003 3.295687 3.106775 6.497240 7.377489 2.655350 6.355974 4.546314 4.040622 6.086917 5.539195 3.190889 3.869233 1.915367 2.440832 2.590651 0.972482 1.548610 0.000000 5.047079 5.143784 4.585922 6.349815 4.489444 4.699826 3.664799 4.967527 3.079167 4.114974 2.762221 1.804879 5.202196 6.163136 3.043154 4.988825 2.869238 1.924455 4.849826 4.072296 3.964046 4.885346 4.145613 4.507456 4.979436 2.651061 3.024963 3.086780 0.000000 5.987649 6.050879 5.544327 7.286700 5.349071 5.516900 4.481444 5.815012 3.768199 5.014773 3.416684 2.460321 5.916132 6.867328 3.678956 5.722401 3.477337 2.526040 5.607010 4.785165 4.770616 5.653703 4.806617 5.286306 5.558224 3.196314 3.700102 3.689122 0.962223 0.000000 4.959166 4.835051 4.451136 6.304881 4.659581 5.040872 3.855809 5.149563 3.011935 3.698819 2.967733 2.168464 5.735743 6.692436 2.939523 5.491594 3.118196 2.321461 5.201227 4.434435 3.428558 4.307673 3.575903 4.005392 4.385274 1.674445 2.158471 2.210863 0.995860 1.579482 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:-1.3818,-1.3222,-.4944;-.392,-2.3104,-.675;-.9836,-.1576,-1.2364;-2.6284,-1.7212,-.884;-1.4074,-.9847,.9677;-2.0606,-.2464,1.2482;-.5042,-.8698,1.4412;-1.9596,1.7126,-1.0386;.9766,2.499,-1.0818;.4803,.4239,-2.0243;.8368,-.7686,2.1344;1.2936,.0959,2.0602;-2.8768,.974,1.6137;-3.8349,.9078,1.6634;1.4409,-1.4204,1.7387;-2.6521,1.6532,.9168;.6417,2.9721,-.3044;1.1484,2.6009,.4388;-2.0529,2.4396,-.4095;-1.1283,2.7564,-.2892;1.2877,.9089,-2.2788;1.2987,.9415,-3.2406;2.1425,-2.4687,.2898;1.282,-2.572,-.158;2.5384,-3.3442,.3417;3.2701,.0408,-.486;2.7143,.3049,-1.2421;3.0427,-.8885,-.3113;2.2987,1.4903,1.5097;2.9447,1.9198,2.079;2.8003,1.0095,.7963; 0.5032585 0.4168837 0.3339700 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= 1.76D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99359774304 -1012.99359774 1 1.009878471660e+03 -4.582841659199e+03 1.469419021963e+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. PT94.900S Fri Sep 30 00:40:55 2022 -24.66580 -24.66495 -24.64449 -19.17436 -19.17120 -19.16499 -19.15155 -19.14502 -19.14493 -19.13428 -19.12273 -19.11991 -6.87987 -1.21735 -1.17717 -1.16817 -1.07609 -1.06098 -1.05444 -1.04488 -1.03630 -1.02925 -1.01977 -1.01490 -1.00292 -0.61110 -0.60160 -0.58820 -0.58040 -0.56901 -0.56006 -0.55441 -0.55151 -0.54512 -0.53138 -0.52865 -0.51865 -0.50782 -0.46427 -0.45588 -0.43899 -0.43581 -0.43400 -0.42933 -0.41954 -0.41578 -0.41308 -0.40720 -0.39729 -0.38975 -0.38320 -0.38043 -0.37385 -0.36476 -0.35743 -0.34765 -0.34579 -0.34266 -0.33333 -0.32289 -0.31349 -0.02443 0.00059 0.00823 0.01606 0.04497 0.05354 0.06365 0.07272 0.07508 0.07669 0.09459 0.10066 0.11153 0.11312 0.11723 0.12638 0.13506 0.14629 0.14825 0.14990 0.15448 0.15799 0.16883 0.17396 0.17772 0.18121 0.18582 0.19312 0.19774 0.20520 0.20756 0.21268 0.21299 0.22038 0.22671 0.23490 0.23595 0.23989 0.24318 0.24899 0.25479 0.25796 0.26386 0.26691 0.27207 0.27650 0.28083 0.28303 0.28597 0.29219 0.29801 0.30590 0.30914 0.31347 0.31632 0.31934 0.33893 0.34492 0.35365 0.36764 0.37268 0.38413 0.39170 0.41099 0.41959 0.43394 0.43445 0.44578 0.46261 0.47352 0.47819 0.48482 0.49752 0.50929 0.51763 0.51952 0.52679 0.53016 0.54151 0.55043 0.55952 0.56669 0.57703 0.58004 0.58625 0.60092 0.61075 0.61594 0.62740 0.64448 0.64620 0.66429 0.68018 0.69084 0.70612 0.77744 0.91660 0.92649 0.93280 0.94677 0.95719 0.96759 0.97478 0.98490 0.99346 0.99874 1.00219 1.00868 1.01839 1.02042 1.03195 1.03611 1.04129 1.04774 1.05425 1.05948 1.07360 1.07544 1.08137 1.09041 1.10936 1.11356 1.12570 1.15066 1.18127 1.22719 1.23266 1.23760 1.25396 1.26415 1.27775 1.28521 1.29487 1.30906 1.31301 1.31687 1.32652 1.33250 1.34502 1.36017 1.36398 1.37533 1.39394 1.39459 1.40284 1.40854 1.41733 1.42147 1.43594 1.44189 1.44517 1.46298 1.48372 1.49368 1.49782 1.50582 1.51864 1.52701 1.53107 1.54542 1.55065 1.55811 1.58420 1.59004 1.60338 1.60832 1.62200 1.64231 1.67430 1.67834 1.68984 1.71840 1.72873 1.74342 1.76839 1.77903 1.78633 1.79376 1.82551 1.84328 1.88307 1.96419 1.99855 2.00203 2.01010 2.01453 2.01874 2.06621 2.08252 2.11945 2.15048 2.16081 2.23200 2.23404 2.24583 2.26330 2.28555 2.29138 2.30659 2.31240 2.32943 2.36518 2.37197 2.39733 2.42182 2.43061 2.46660 2.49415 2.52440 2.54554 2.58747 2.61672 2.63043 2.64125 2.65651 2.68122 2.68298 2.72949 2.76811 2.79212 2.80329 2.81850 2.83963 2.88487 3.04183 3.05849 3.07082 3.08703 3.10252 3.11090 3.11710 3.12392 3.12979 3.13476 3.13676 3.15202 3.16904 3.18501 3.19893 3.22389 3.22878 3.27637 3.28086 3.28458 3.30023 3.30476 3.32448 3.32536 3.35962 3.36388 3.45599 3.64275 3.66030 3.67721 3.69265 3.69888 3.71784 3.73229 3.75099 3.77568 3.79075 3.79717 3.80254 3.80893 3.82227 3.83107 3.85990 3.87286 3.88334 3.88847 3.89863 3.91069 3.91809 3.91971 3.92894 3.93557 3.94516 3.97974 4.07524 4.23410 4.25311 4.39117 4.64847 4.66756 4.96268 4.97591 4.98381 4.98611 5.00106 5.01247 5.02178 5.03697 5.07620 5.31621 5.35531 5.38018 5.39087 5.41192 5.42366 5.45438 5.49427 5.55315 5.62850 5.63496 5.63710 5.64891 5.65400 5.66088 5.71143 5.71596 5.80342 6.32082 6.33360 6.36867 6.39710 6.42244 6.46008 6.52071 6.66196 6.68315 14.55030 49.86566 49.86860 49.87991 49.89336 49.91972 49.92174 49.92681 49.93466 49.94472 66.82630 66.83810 66.84553 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 0.929717 -0.414642 -0.431855 -0.294862 -0.876494 0.537216 0.578789 0.244024 0.316923 0.312552 -0.700698 0.393769 -0.702313 0.286915 0.331927 0.411255 -0.655094 0.357445 -0.608098 0.403495 -0.680342 0.304415 -0.678720 0.304422 0.318039 -0.641621 0.350632 0.354724 -0.745878 0.302575 0.391783 -0.00000 3.4513 -1.5438 -0.0847 3.7818 -76.3061 -86.5204 -73.7504 -7.1039 -1.8464 -0.1982 2.5529 -7.6614 5.1086 -7.1039 -1.8464 -0.1982 -35.4674 -83.8454 -56.2767 58.6492 3.3654 47.2078 22.9826 21.3824 16.8663 8.4862 -1813.4156 -1506.2814 -726.2805 -56.3674 -9.6747 -89.9086 25.4184 -14.0931 -7.7542 -513.7558 -392.9914 -367.2861 34.9887 17.4356 42.3729 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-230 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF57 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9935977 RMSD=2.320e-09 Dipole=-1.0810955,0.6725416,0.7698776 Quadrupole=-0.3779684,-3.7276466,4.105615,-5.2149698,-2.7641797,-2.1804441 PG=C01 [X(B1F3H18O9)] 0 -0.4911823463 -1.8424450879 -0.4341741226 0 -1.7283624812 -1.6850982705 0.2243656474 0 0.5453997337 -1.4179169535 0.4662531707 0 -0.2538522356 -3.1211146769 -0.8508466286 0 -0.5062894617 -0.9309462664 -1.6262948763 0 0.3507388608 -0.9097773913 -2.1879669935 0 -0.8752070102 0.0170918451 -1.4906033641 0 2.5553972802 -1.151954903 -0.1488486561 0 2.0737011532 1.2801669875 1.6102680846 0 0.6434762481 -0.5247127868 1.981067251 0 -1.4823675262 1.3875337496 -1.2851141551 0 -0.8840704803 2.070302659 -0.9145157001 0 1.6825211697 -0.7387742299 -2.8853406185 0 2.00069827 -1.4262503278 -3.477837728 0 -2.2172615844 1.309852951 -0.6523374207 0 2.3487306802 -0.6366042297 -2.1484044636 0 2.4562538404 1.6701806983 0.8090965644 0 1.7567554909 2.2554839467 0.4699711197 0 3.0983127817 -0.5517283944 -0.6761312057 0 2.9781785006 0.3167358362 -0.2279350577 0 0.8032397654 0.138535591 2.6784368701 0 1.0413550194 -0.3484324642 3.4735919541 0 -3.1092365926 0.5618004104 0.8757013646 0 -2.7529617133 -0.3367988509 0.7441205446 0 -4.0576642649 0.4703390666 1.010533331 0 -1.1676772495 2.1051718074 2.2966171266 0 -0.5404278416 1.428942794 2.6121354792 0 -1.9385877068 1.6096177818 1.9712790042 0 0.0680508452 3.1346704893 0.1891933502 0 0.0610026908 4.0941557155 0.1170050165 0 -0.403029553 2.8939260208 1.0329130973 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:-.4912,-1.8424,-.4342;-1.7284,-1.6851,.2244;.5454,-1.4179,.4663;-.2539,-3.1211,-.8508;-.5063,-.9309,-1.6263;.3507,-.9098,-2.188;-.8752,.0171,-1.4906;2.5554,-1.152,-.1488;2.0737,1.2802,1.6103;.6435,-.5247,1.9811;-1.4824,1.3875,-1.2851;-.8841,2.0703,-.9145;1.6825,-.7388,-2.8853;2.0007,-1.4263,-3.4778;-2.2173,1.3099,-.6523;2.3487,-.6366,-2.1484;2.4563,1.6702,.8091;1.7568,2.2555,.47;3.0983,-.5517,-.6761;2.9782,.3167,-.2279;.8032,.1385,2.6784;1.0414,-.3484,3.4736;-3.1092,.5618,.8757;-2.753,-.3368,.7441;-4.0577,.4703,1.0105;-1.1677,2.1052,2.2966;-.5404,1.4289,2.6121;-1.9386,1.6096,1.9713;.0681,3.1347,.1892;.061,4.0942,.117;-.403,2.8939,1.0329; 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 CONF57 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 1090.5836577671 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) -0.0330899339 0.000000 1.410336 0.000000 1.437183 2.302149 0.000000 1.365627 2.322155 2.296614 0.000000 1.500737 2.342467 2.392059 2.337067 0.000000 2.157427 3.277672 2.709425 2.653947 1.024901 0.000000 2.172877 2.562507 2.811879 3.262470 1.026298 1.687704 0.000000 3.136851 4.332912 2.118768 3.501753 3.406702 3.012835 3.864715 0.000000 4.528695 5.016893 3.305168 5.553906 4.692623 4.710737 4.461706 3.040023 0.000000 2.976115 3.171453 1.761276 3.945407 3.807893 4.197001 3.827852 2.930088 2.332515 0.000000 3.484151 3.432217 3.879392 4.693160 2.538598 3.074583 1.512938 4.903432 4.586981 4.340949 0.000000 3.961652 4.014090 4.014671 5.229918 3.107546 3.468041 2.132517 4.774843 3.968282 4.177548 0.980549 0.000000 3.457064 4.711680 3.603812 3.682968 2.532394 1.513016 3.009751 2.901899 4.943647 4.980699 4.135025 4.285144 0.000000 3.955575 5.261103 4.204024 3.854432 3.155713 2.157053 3.781953 3.386015 5.763579 5.696882 4.985696 5.207532 0.961724 0.000000 3.600545 3.158696 4.040331 4.850552 2.982817 3.725526 2.043289 5.393725 4.851044 4.299334 0.972887 1.557055 4.938773 5.767226 0.000000 3.529553 4.832398 3.270915 3.824903 2.917255 2.016968 3.354668 2.075216 4.228152 4.469111 4.418113 4.393271 0.998673 1.584948 5.184129 0.000000 4.750962 5.395444 3.647637 5.749487 4.633968 4.480153 4.372637 2.981935 0.969708 3.078512 4.469714 3.780040 4.477789 5.307845 4.909926 3.752283 0.000000 4.760643 5.266361 3.867980 5.890239 4.434979 4.365821 3.972591 3.554069 1.533615 3.354444 3.784915 2.987484 4.497689 5.403690 4.236343 3.945947 0.973080 0.000000 3.822168 5.039069 2.927916 4.227207 3.746969 3.156423 4.095825 0.965948 3.103754 3.617687 5.011410 4.774018 2.630600 3.133545 5.632174 1.654287 2.748640 3.315685 0.000000 4.091584 5.134534 3.067463 4.759502 3.956468 3.499928 4.066042 1.530376 2.263906 3.322433 4.707516 4.296901 3.139209 3.815146 5.306505 2.234561 1.783158 2.395348 0.984653 0.000000 3.910008 3.969523 2.717128 4.919208 4.624865 4.998560 4.495868 3.567768 2.014542 0.975575 4.742756 4.414527 5.700739 6.463914 4.646447 5.127161 2.927939 3.204369 4.122736 3.634434 0.000000 4.455489 4.473867 3.230148 5.297745 5.361284 5.731083 5.333859 4.007499 2.681427 1.554674 5.659332 5.367777 6.403084 7.099606 5.512875 5.779197 3.629914 4.039049 4.636012 4.230253 0.962345 0.000000 3.788189 2.716543 4.176517 4.969713 3.906867 4.850055 3.299544 6.006225 5.283794 4.060197 2.828014 3.229833 6.228794 7.001220 1.920964 6.353802 5.675176 5.168274 6.494752 6.191502 4.328566 4.980459 0.000000 2.961587 1.771401 3.482128 4.067171 3.319551 4.307946 2.940271 5.444313 5.163474 3.619550 2.950513 3.469577 5.745266 6.450513 2.224530 5.872295 5.582841 5.208900 6.025008 5.849613 4.076039 4.674076 0.975564 0.000000 4.489537 3.269498 5.004992 5.552681 4.639906 5.618643 4.072978 6.907140 6.213626 4.902325 3.569789 4.041954 7.041983 7.774721 2.618588 7.228147 6.626562 6.106261 7.422767 7.145662 5.149795 5.721629 0.962320 1.557144 0.000000 4.847530 4.356001 4.324005 6.168928 5.004467 5.613110 4.334588 5.518194 3.414417 3.208760 3.666447 3.223821 6.562343 7.473545 3.229627 6.296084 3.941422 3.451309 5.839094 5.173006 2.810331 3.505035 2.858435 3.299484 3.560718 0.000000 4.470392 4.099986 3.726720 5.725154 4.851240 5.413388 4.351766 4.885509 2.803488 2.369946 4.009678 3.600931 6.313695 7.190078 3.671885 5.939399 3.505602 3.247936 5.289252 4.656565 1.864132 2.530456 3.219615 3.391553 3.981834 0.974823 0.000000 4.449486 3.735111 4.195386 5.760430 4.631251 5.374727 3.956204 5.684815 4.041946 3.350003 3.295687 3.106775 6.497240 7.377489 2.655350 6.355974 4.546314 4.040622 6.086917 5.539195 3.190889 3.869233 1.915367 2.440832 2.590651 0.972482 1.548610 0.000000 5.047079 5.143784 4.585922 6.349815 4.489444 4.699826 3.664799 4.967527 3.079167 4.114974 2.762221 1.804879 5.202196 6.163136 3.043154 4.988825 2.869238 1.924455 4.849826 4.072296 3.964046 4.885346 4.145613 4.507456 4.979436 2.651061 3.024963 3.086780 0.000000 5.987649 6.050879 5.544327 7.286700 5.349071 5.516900 4.481444 5.815012 3.768199 5.014773 3.416684 2.460321 5.916132 6.867328 3.678956 5.722401 3.477337 2.526040 5.607010 4.785165 4.770616 5.653703 4.806617 5.286306 5.558224 3.196314 3.700102 3.689122 0.962223 0.000000 4.959166 4.835051 4.451136 6.304881 4.659581 5.040872 3.855809 5.149563 3.011935 3.698819 2.967733 2.168464 5.735743 6.692436 2.939523 5.491594 3.118196 2.321461 5.201227 4.434435 3.428558 4.307673 3.575903 4.005392 4.385274 1.674445 2.158471 2.210863 0.995860 1.579482 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:-1.3818,-1.3222,-.4944;-.392,-2.3104,-.675;-.9836,-.1576,-1.2364;-2.6284,-1.7212,-.884;-1.4074,-.9847,.9677;-2.0606,-.2464,1.2482;-.5042,-.8698,1.4412;-1.9596,1.7126,-1.0386;.9766,2.499,-1.0818;.4803,.4239,-2.0243;.8368,-.7686,2.1344;1.2936,.0959,2.0602;-2.8768,.974,1.6137;-3.8349,.9078,1.6634;1.4409,-1.4204,1.7387;-2.6521,1.6532,.9168;.6417,2.9721,-.3044;1.1484,2.6009,.4388;-2.0529,2.4396,-.4095;-1.1283,2.7564,-.2892;1.2877,.9089,-2.2788;1.2987,.9415,-3.2406;2.1425,-2.4687,.2898;1.282,-2.572,-.158;2.5384,-3.3442,.3417;3.2701,.0408,-.486;2.7143,.3049,-1.2421;3.0427,-.8885,-.3113;2.2987,1.4903,1.5097;2.9447,1.9198,2.079;2.8003,1.0095,.7963; 0.5032585 0.4168837 0.3339700 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= 1.76D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99359774304 -1012.99359774 1 1.009878471660e+03 -4.582841659199e+03 1.469419021963e+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 7.1498 173.41 0.0137 0.000 61 62 0.67903 61 63 -0.15025 -1012.73084614 2 Singlet-A 7.4494 166.43 0.0237 0.000 60 62 0.66821 60 63 -0.17563 3 Singlet-A 7.5637 163.92 0.0373 0.000 59 62 0.69597 4 Singlet-A 7.8892 157.16 0.0132 0.000 56 62 0.22925 58 62 0.64045 5 Singlet-A 7.9376 156.20 0.0100 0.000 60 64 -0.11190 61 62 0.15854 61 63 0.65206 6 Singlet-A 7.9632 155.70 0.0560 0.000 56 62 0.20299 57 62 0.62971 57 65 0.16125 7 Singlet-A 8.0464 154.09 0.0164 0.000 55 62 -0.30932 60 62 -0.10342 60 63 -0.21433 60 64 0.11356 61 64 0.52250 8 Singlet-A 8.0790 153.47 0.0488 0.000 55 62 0.53260 55 63 -0.14902 55 64 -0.13917 56 62 0.16441 60 63 -0.18560 60 64 0.17246 61 63 0.10490 61 64 0.19257 9 Singlet-A 8.1137 152.81 0.0285 0.000 55 62 -0.12656 56 62 0.51705 56 64 0.15714 57 62 -0.20690 58 62 -0.19645 58 63 0.12442 58 64 -0.12480 60 63 0.10453 61 64 -0.15973 10 Singlet-A 8.1799 151.57 0.0191 0.000 55 62 0.13228 60 62 0.13533 60 63 0.42448 60 64 -0.22752 61 63 -0.10482 61 64 0.29994 61 65 0.32662 11 Singlet-A 8.2275 150.69 0.0494 0.000 54 62 0.61523 54 63 0.25445 12 Singlet-A 8.2665 149.98 0.0016 0.000 60 63 -0.34862 60 64 -0.12939 60 65 -0.13696 61 64 -0.21393 61 65 0.52912 13 Singlet-A 8.3531 148.43 0.0105 0.000 56 62 -0.15074 59 63 0.13207 60 63 0.21482 60 64 0.56397 61 65 0.23059 14 Singlet-A 8.3708 148.11 0.0014 0.000 59 63 0.66266 59 64 0.17214 60 64 -0.10751 15 Singlet-A 8.5346 145.27 0.0169 0.000 56 62 0.19673 56 63 0.17608 56 64 -0.27367 56 65 0.11133 57 62 -0.12574 57 63 -0.11029 57 64 0.16557 58 62 -0.13477 58 63 -0.30062 58 64 0.32414 60 64 0.15249 16 Singlet-A 8.6278 143.70 0.0192 0.000 57 65 0.14678 59 64 -0.29401 59 65 -0.38159 60 65 0.43195 17 Singlet-A 8.6342 143.60 0.0146 0.000 59 64 0.30808 59 65 0.34846 60 65 0.48925 61 65 0.11555 18 Singlet-A 8.6937 142.61 0.0034 0.000 53 62 -0.20068 56 63 0.25380 56 64 -0.10957 57 63 -0.26529 58 62 -0.10231 58 63 0.51388 58 64 0.11217 19 Singlet-A 8.7429 141.81 0.0381 0.000 52 62 0.11157 53 62 0.18806 56 62 -0.10100 56 64 0.10838 56 65 0.23908 57 62 -0.14687 57 64 0.18816 57 65 0.46991 59 64 0.16404 60 65 -0.14218 20 Singlet-A 8.7881 141.08 0.0056 0.000 53 62 0.57055 56 63 0.17123 56 65 -0.13005 57 63 0.13800 58 63 0.20681 58 65 -0.12108 PT6919.300S Fri Sep 30 00:55:21 2022 -24.66580 -24.66495 -24.64449 -19.17436 -19.17120 -19.16499 -19.15155 -19.14502 -19.14493 -19.13428 -19.12273 -19.11991 -6.87987 -1.21735 -1.17717 -1.16817 -1.07609 -1.06098 -1.05444 -1.04488 -1.03630 -1.02925 -1.01977 -1.01490 -1.00292 -0.61110 -0.60160 -0.58820 -0.58040 -0.56901 -0.56006 -0.55441 -0.55151 -0.54512 -0.53138 -0.52865 -0.51865 -0.50782 -0.46427 -0.45588 -0.43899 -0.43581 -0.43400 -0.42933 -0.41954 -0.41578 -0.41308 -0.40720 -0.39729 -0.38975 -0.38320 -0.38043 -0.37385 -0.36476 -0.35743 -0.34765 -0.34579 -0.34266 -0.33333 -0.32289 -0.31349 -0.02443 0.00059 0.00823 0.01606 0.04497 0.05354 0.06365 0.07272 0.07508 0.07669 0.09459 0.10066 0.11153 0.11312 0.11723 0.12638 0.13506 0.14629 0.14825 0.14990 0.15448 0.15799 0.16883 0.17396 0.17772 0.18121 0.18582 0.19312 0.19774 0.20520 0.20756 0.21268 0.21299 0.22038 0.22671 0.23490 0.23595 0.23989 0.24318 0.24899 0.25479 0.25796 0.26386 0.26691 0.27207 0.27650 0.28083 0.28303 0.28597 0.29219 0.29801 0.30590 0.30914 0.31347 0.31632 0.31934 0.33893 0.34492 0.35365 0.36764 0.37268 0.38413 0.39170 0.41099 0.41959 0.43394 0.43445 0.44578 0.46261 0.47352 0.47819 0.48482 0.49752 0.50929 0.51763 0.51952 0.52679 0.53016 0.54151 0.55043 0.55952 0.56669 0.57703 0.58004 0.58625 0.60092 0.61075 0.61594 0.62740 0.64448 0.64620 0.66429 0.68018 0.69084 0.70612 0.77744 0.91660 0.92649 0.93280 0.94677 0.95719 0.96759 0.97478 0.98490 0.99346 0.99874 1.00219 1.00868 1.01839 1.02042 1.03195 1.03611 1.04129 1.04774 1.05425 1.05948 1.07360 1.07544 1.08137 1.09041 1.10936 1.11356 1.12570 1.15066 1.18127 1.22719 1.23266 1.23760 1.25396 1.26415 1.27775 1.28521 1.29487 1.30906 1.31301 1.31687 1.32652 1.33250 1.34502 1.36017 1.36398 1.37533 1.39394 1.39459 1.40284 1.40854 1.41733 1.42147 1.43594 1.44189 1.44517 1.46298 1.48372 1.49368 1.49782 1.50582 1.51864 1.52701 1.53107 1.54542 1.55065 1.55811 1.58420 1.59004 1.60338 1.60832 1.62200 1.64231 1.67430 1.67834 1.68984 1.71840 1.72873 1.74342 1.76839 1.77903 1.78633 1.79376 1.82551 1.84328 1.88307 1.96419 1.99855 2.00203 2.01010 2.01453 2.01874 2.06621 2.08252 2.11945 2.15048 2.16081 2.23200 2.23404 2.24583 2.26330 2.28555 2.29138 2.30659 2.31240 2.32943 2.36518 2.37197 2.39733 2.42182 2.43061 2.46660 2.49415 2.52440 2.54554 2.58747 2.61672 2.63043 2.64125 2.65651 2.68122 2.68298 2.72949 2.76811 2.79212 2.80329 2.81850 2.83963 2.88487 3.04183 3.05849 3.07082 3.08703 3.10252 3.11090 3.11710 3.12392 3.12979 3.13476 3.13676 3.15202 3.16904 3.18501 3.19893 3.22389 3.22878 3.27637 3.28086 3.28458 3.30023 3.30476 3.32448 3.32536 3.35962 3.36388 3.45599 3.64275 3.66030 3.67721 3.69265 3.69888 3.71784 3.73229 3.75099 3.77568 3.79075 3.79717 3.80254 3.80893 3.82227 3.83107 3.85990 3.87286 3.88334 3.88847 3.89863 3.91069 3.91809 3.91971 3.92894 3.93557 3.94516 3.97974 4.07524 4.23410 4.25311 4.39117 4.64847 4.66756 4.96268 4.97591 4.98381 4.98611 5.00106 5.01247 5.02178 5.03697 5.07620 5.31621 5.35531 5.38018 5.39087 5.41192 5.42366 5.45438 5.49427 5.55315 5.62850 5.63496 5.63710 5.64891 5.65400 5.66088 5.71143 5.71596 5.80342 6.32082 6.33360 6.36867 6.39710 6.42244 6.46008 6.52071 6.66196 6.68315 14.55030 49.86566 49.86860 49.87991 49.89336 49.91972 49.92174 49.92681 49.93466 49.94472 66.82630 66.83810 66.84553 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 0.929717 -0.414642 -0.431855 -0.294862 -0.876494 0.537216 0.578789 0.244024 0.316923 0.312552 -0.700698 0.393769 -0.702313 0.286915 0.331927 0.411255 -0.655094 0.357445 -0.608098 0.403495 -0.680342 0.304415 -0.678720 0.304422 0.318039 -0.641621 0.350632 0.354724 -0.745878 0.302575 0.391783 -0.00000 3.4513 -1.5438 -0.0847 3.7818 -76.3061 -86.5204 -73.7504 -7.1039 -1.8464 -0.1982 2.5529 -7.6614 5.1086 -7.1039 -1.8464 -0.1982 -35.4674 -83.8454 -56.2767 58.6492 3.3654 47.2078 22.9826 21.3824 16.8663 8.4862 -1813.4156 -1506.2814 -726.2805 -56.3674 -9.6747 -89.9086 25.4184 -14.0931 -7.7542 -513.7558 -392.9914 -367.2861 34.9887 17.4356 42.3729 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-230 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF57 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9935977 RMSD=2.320e-09 PG=C01 [X(B1F3H18O9)] 0 -0.4911823463 -1.8424450879 -0.4341741226 0 -1.7283624812 -1.6850982705 0.2243656474 0 0.5453997337 -1.4179169535 0.4662531707 0 -0.2538522356 -3.1211146769 -0.8508466286 0 -0.5062894617 -0.9309462664 -1.6262948763 0 0.3507388608 -0.9097773913 -2.1879669935 0 -0.8752070102 0.0170918451 -1.4906033641 0 2.5553972802 -1.151954903 -0.1488486561 0 2.0737011532 1.2801669875 1.6102680846 0 0.6434762481 -0.5247127868 1.981067251 0 -1.4823675262 1.3875337496 -1.2851141551 0 -0.8840704803 2.070302659 -0.9145157001 0 1.6825211697 -0.7387742299 -2.8853406185 0 2.00069827 -1.4262503278 -3.477837728 0 -2.2172615844 1.309852951 -0.6523374207 0 2.3487306802 -0.6366042297 -2.1484044636 0 2.4562538404 1.6701806983 0.8090965644 0 1.7567554909 2.2554839467 0.4699711197 0 3.0983127817 -0.5517283944 -0.6761312057 0 2.9781785006 0.3167358362 -0.2279350577 0 0.8032397654 0.138535591 2.6784368701 0 1.0413550194 -0.3484324642 3.4735919541 0 -3.1092365926 0.5618004104 0.8757013646 0 -2.7529617133 -0.3367988509 0.7441205446 0 -4.0576642649 0.4703390666 1.010533331 0 -1.1676772495 2.1051718074 2.2966171266 0 -0.5404278416 1.428942794 2.6121354792 0 -1.9385877068 1.6096177818 1.9712790042 0 0.0680508452 3.1346704893 0.1891933502 0 0.0610026908 4.0941557155 0.1170050165 0 -0.403029553 2.8939260208 1.0329130973 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:-.4912,-1.8424,-.4342;-1.7284,-1.6851,.2244;.5454,-1.4179,.4663;-.2539,-3.1211,-.8508;-.5063,-.9309,-1.6263;.3507,-.9098,-2.188;-.8752,.0171,-1.4906;2.5554,-1.152,-.1488;2.0737,1.2802,1.6103;.6435,-.5247,1.9811;-1.4824,1.3875,-1.2851;-.8841,2.0703,-.9145;1.6825,-.7388,-2.8853;2.0007,-1.4263,-3.4778;-2.2173,1.3099,-.6523;2.3487,-.6366,-2.1484;2.4563,1.6702,.8091;1.7568,2.2555,.47;3.0983,-.5517,-.6761;2.9782,.3167,-.2279;.8032,.1385,2.6784;1.0414,-.3484,3.4736;-3.1092,.5618,.8757;-2.753,-.3368,.7441;-4.0577,.4703,1.0105;-1.1677,2.1052,2.2966;-.5404,1.4289,2.6121;-1.9386,1.6096,1.9713;.0681,3.1347,.1892;.061,4.0942,.117;-.403,2.8939,1.0329; 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 CONF57 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 1090.5836577671 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) -0.0330899339 0.000000 1.410336 0.000000 1.437183 2.302149 0.000000 1.365627 2.322155 2.296614 0.000000 1.500737 2.342467 2.392059 2.337067 0.000000 2.157427 3.277672 2.709425 2.653947 1.024901 0.000000 2.172877 2.562507 2.811879 3.262470 1.026298 1.687704 0.000000 3.136851 4.332912 2.118768 3.501753 3.406702 3.012835 3.864715 0.000000 4.528695 5.016893 3.305168 5.553906 4.692623 4.710737 4.461706 3.040023 0.000000 2.976115 3.171453 1.761276 3.945407 3.807893 4.197001 3.827852 2.930088 2.332515 0.000000 3.484151 3.432217 3.879392 4.693160 2.538598 3.074583 1.512938 4.903432 4.586981 4.340949 0.000000 3.961652 4.014090 4.014671 5.229918 3.107546 3.468041 2.132517 4.774843 3.968282 4.177548 0.980549 0.000000 3.457064 4.711680 3.603812 3.682968 2.532394 1.513016 3.009751 2.901899 4.943647 4.980699 4.135025 4.285144 0.000000 3.955575 5.261103 4.204024 3.854432 3.155713 2.157053 3.781953 3.386015 5.763579 5.696882 4.985696 5.207532 0.961724 0.000000 3.600545 3.158696 4.040331 4.850552 2.982817 3.725526 2.043289 5.393725 4.851044 4.299334 0.972887 1.557055 4.938773 5.767226 0.000000 3.529553 4.832398 3.270915 3.824903 2.917255 2.016968 3.354668 2.075216 4.228152 4.469111 4.418113 4.393271 0.998673 1.584948 5.184129 0.000000 4.750962 5.395444 3.647637 5.749487 4.633968 4.480153 4.372637 2.981935 0.969708 3.078512 4.469714 3.780040 4.477789 5.307845 4.909926 3.752283 0.000000 4.760643 5.266361 3.867980 5.890239 4.434979 4.365821 3.972591 3.554069 1.533615 3.354444 3.784915 2.987484 4.497689 5.403690 4.236343 3.945947 0.973080 0.000000 3.822168 5.039069 2.927916 4.227207 3.746969 3.156423 4.095825 0.965948 3.103754 3.617687 5.011410 4.774018 2.630600 3.133545 5.632174 1.654287 2.748640 3.315685 0.000000 4.091584 5.134534 3.067463 4.759502 3.956468 3.499928 4.066042 1.530376 2.263906 3.322433 4.707516 4.296901 3.139209 3.815146 5.306505 2.234561 1.783158 2.395348 0.984653 0.000000 3.910008 3.969523 2.717128 4.919208 4.624865 4.998560 4.495868 3.567768 2.014542 0.975575 4.742756 4.414527 5.700739 6.463914 4.646447 5.127161 2.927939 3.204369 4.122736 3.634434 0.000000 4.455489 4.473867 3.230148 5.297745 5.361284 5.731083 5.333859 4.007499 2.681427 1.554674 5.659332 5.367777 6.403084 7.099606 5.512875 5.779197 3.629914 4.039049 4.636012 4.230253 0.962345 0.000000 3.788189 2.716543 4.176517 4.969713 3.906867 4.850055 3.299544 6.006225 5.283794 4.060197 2.828014 3.229833 6.228794 7.001220 1.920964 6.353802 5.675176 5.168274 6.494752 6.191502 4.328566 4.980459 0.000000 2.961587 1.771401 3.482128 4.067171 3.319551 4.307946 2.940271 5.444313 5.163474 3.619550 2.950513 3.469577 5.745266 6.450513 2.224530 5.872295 5.582841 5.208900 6.025008 5.849613 4.076039 4.674076 0.975564 0.000000 4.489537 3.269498 5.004992 5.552681 4.639906 5.618643 4.072978 6.907140 6.213626 4.902325 3.569789 4.041954 7.041983 7.774721 2.618588 7.228147 6.626562 6.106261 7.422767 7.145662 5.149795 5.721629 0.962320 1.557144 0.000000 4.847530 4.356001 4.324005 6.168928 5.004467 5.613110 4.334588 5.518194 3.414417 3.208760 3.666447 3.223821 6.562343 7.473545 3.229627 6.296084 3.941422 3.451309 5.839094 5.173006 2.810331 3.505035 2.858435 3.299484 3.560718 0.000000 4.470392 4.099986 3.726720 5.725154 4.851240 5.413388 4.351766 4.885509 2.803488 2.369946 4.009678 3.600931 6.313695 7.190078 3.671885 5.939399 3.505602 3.247936 5.289252 4.656565 1.864132 2.530456 3.219615 3.391553 3.981834 0.974823 0.000000 4.449486 3.735111 4.195386 5.760430 4.631251 5.374727 3.956204 5.684815 4.041946 3.350003 3.295687 3.106775 6.497240 7.377489 2.655350 6.355974 4.546314 4.040622 6.086917 5.539195 3.190889 3.869233 1.915367 2.440832 2.590651 0.972482 1.548610 0.000000 5.047079 5.143784 4.585922 6.349815 4.489444 4.699826 3.664799 4.967527 3.079167 4.114974 2.762221 1.804879 5.202196 6.163136 3.043154 4.988825 2.869238 1.924455 4.849826 4.072296 3.964046 4.885346 4.145613 4.507456 4.979436 2.651061 3.024963 3.086780 0.000000 5.987649 6.050879 5.544327 7.286700 5.349071 5.516900 4.481444 5.815012 3.768199 5.014773 3.416684 2.460321 5.916132 6.867328 3.678956 5.722401 3.477337 2.526040 5.607010 4.785165 4.770616 5.653703 4.806617 5.286306 5.558224 3.196314 3.700102 3.689122 0.962223 0.000000 4.959166 4.835051 4.451136 6.304881 4.659581 5.040872 3.855809 5.149563 3.011935 3.698819 2.967733 2.168464 5.735743 6.692436 2.939523 5.491594 3.118196 2.321461 5.201227 4.434435 3.428558 4.307673 3.575903 4.005392 4.385274 1.674445 2.158471 2.210863 0.995860 1.579482 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:-1.3818,-1.3222,-.4944;-.392,-2.3104,-.675;-.9836,-.1576,-1.2364;-2.6284,-1.7212,-.884;-1.4074,-.9847,.9677;-2.0606,-.2464,1.2482;-.5042,-.8698,1.4412;-1.9596,1.7126,-1.0386;.9766,2.499,-1.0818;.4803,.4239,-2.0243;.8368,-.7686,2.1344;1.2936,.0959,2.0602;-2.8768,.974,1.6137;-3.8349,.9078,1.6634;1.4409,-1.4204,1.7387;-2.6521,1.6532,.9168;.6417,2.9721,-.3044;1.1484,2.6009,.4388;-2.0529,2.4396,-.4095;-1.1283,2.7564,-.2892;1.2877,.9089,-2.2788;1.2987,.9415,-3.2406;2.1425,-2.4687,.2898;1.282,-2.572,-.158;2.5384,-3.3442,.3417;3.2701,.0408,-.486;2.7143,.3049,-1.2421;3.0427,-.8885,-.3113;2.2987,1.4903,1.5097;2.9447,1.9198,2.079;2.8003,1.0095,.7963; 0.5032585 0.4168837 0.3339700 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= 4.31D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00088285945 -1013.04363426772 -0.042751408270 -1013.04384886430 -0.000214596586 -1013.04412794545 -0.000279081146 -1013.04414645784 -0.000018512394 -1013.04414779979 -0.000001341951 -1013.04414789417 -0.000000094379 -1013.04414790940 -0.000000015230 -1013.04414790958 -0.000000000178 -1013.04414790972 -0.000000000139 -1013.04414791 10 1.009728375014e+03 -4.583096153808e+03 1.469773063050e+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. PT3231.700S Fri Sep 30 01:02:05 2022 -24.66178 -24.66147 -24.64159 -19.17088 -19.16837 -19.16220 -19.14990 -19.14410 -19.14376 -19.13316 -19.12223 -19.11963 -6.86775 -1.21190 -1.17237 -1.16348 -1.07235 -1.05731 -1.05073 -1.04221 -1.03408 -1.02667 -1.01729 -1.01294 -1.00106 -0.60612 -0.59776 -0.58421 -0.57629 -0.56623 -0.55770 -0.55190 -0.54903 -0.54088 -0.52963 -0.52647 -0.51400 -0.50373 -0.46250 -0.45372 -0.43737 -0.43410 -0.43126 -0.42686 -0.41808 -0.41441 -0.41104 -0.40604 -0.39589 -0.38846 -0.38125 -0.37950 -0.37267 -0.36271 -0.35548 -0.34693 -0.34496 -0.34189 -0.33267 -0.32272 -0.31378 -0.02339 0.00108 0.00780 0.01546 0.04459 0.05264 0.06263 0.07194 0.07402 0.07714 0.09368 0.10007 0.11094 0.11209 0.11671 0.12552 0.13345 0.14401 0.14587 0.14892 0.15388 0.15730 0.16690 0.17050 0.17462 0.17835 0.18339 0.19116 0.19489 0.19836 0.20265 0.20888 0.20995 0.21701 0.22261 0.22818 0.23293 0.23655 0.23839 0.24568 0.25014 0.25415 0.25982 0.26309 0.26669 0.27185 0.27610 0.27639 0.27835 0.27947 0.28811 0.29115 0.29842 0.30142 0.30783 0.31157 0.32850 0.33526 0.34721 0.35216 0.36212 0.37296 0.37962 0.38948 0.39940 0.40682 0.41383 0.42659 0.43437 0.44442 0.44691 0.45002 0.45562 0.46788 0.47488 0.48596 0.49071 0.49424 0.50336 0.51019 0.51171 0.52072 0.52981 0.53437 0.53889 0.54568 0.55624 0.55708 0.57509 0.58251 0.59327 0.59844 0.60263 0.61257 0.61889 0.63266 0.63699 0.64507 0.65812 0.66731 0.67242 0.67298 0.67962 0.68891 0.69987 0.71255 0.72041 0.72660 0.74116 0.74738 0.75347 0.76867 0.78039 0.79312 0.80176 0.80571 0.81011 0.81735 0.83395 0.84614 0.84769 0.85095 0.86078 0.86585 0.87805 0.88489 0.88902 0.90087 0.90721 0.91143 0.92088 0.92919 0.93430 0.93685 0.94127 0.94596 0.95594 0.96067 0.96799 0.97978 0.98544 0.98956 0.99813 1.00250 1.01049 1.01335 1.02041 1.02538 1.03268 1.04464 1.04648 1.05291 1.06187 1.06441 1.07351 1.07797 1.07882 1.09442 1.10312 1.10662 1.11194 1.12318 1.12840 1.14569 1.15479 1.15783 1.16134 1.17420 1.17674 1.18605 1.19083 1.19699 1.20855 1.21418 1.22228 1.22985 1.23953 1.24506 1.25927 1.26326 1.27258 1.28280 1.28927 1.29639 1.30651 1.31302 1.31839 1.32944 1.33825 1.34384 1.35057 1.35924 1.37062 1.37386 1.37643 1.38420 1.39664 1.40715 1.40900 1.42239 1.43318 1.44124 1.44777 1.45672 1.46288 1.47352 1.48209 1.49387 1.49811 1.50053 1.51067 1.51735 1.52926 1.53822 1.54603 1.55191 1.56978 1.58103 1.59675 1.60344 1.61213 1.62585 1.63209 1.64673 1.64977 1.65813 1.66725 1.67440 1.69897 1.71285 1.71813 1.73098 1.74918 1.77500 1.79053 1.79621 1.82238 1.82716 1.85822 1.87235 1.88280 1.90003 1.91600 1.92433 1.94353 1.96670 1.98601 2.00170 2.02409 2.02839 2.04837 2.07623 2.09493 2.10192 2.10906 2.13980 2.15440 2.18864 2.20442 2.23133 2.24860 2.26916 2.28625 2.29379 2.31051 2.36646 2.41052 2.45572 2.55040 2.59538 2.63392 2.64442 2.67386 2.69867 2.71650 2.72526 2.73719 2.74414 2.76532 2.76831 2.79422 2.79902 2.81348 2.82428 2.85136 2.86676 2.87077 2.89343 2.94448 2.96837 2.99111 3.01108 3.07518 3.10587 3.13270 3.14676 3.15139 3.17118 3.18072 3.19782 3.20867 3.21717 3.23155 3.25605 3.26915 3.29208 3.29865 3.31895 3.32160 3.33143 3.35530 3.36332 3.36846 3.38057 3.38290 3.39160 3.40442 3.40683 3.41641 3.42333 3.42599 3.43359 3.44958 3.46084 3.46817 3.47468 3.47924 3.49388 3.50307 3.50979 3.51573 3.52238 3.54111 3.54330 3.55011 3.57369 3.58913 3.60368 3.65441 3.68502 3.75017 3.75545 3.80124 3.80448 3.85228 3.87609 3.92016 3.93610 3.95555 3.99019 4.00529 4.02120 4.03757 4.04994 4.06987 4.10088 4.11475 4.13116 4.13865 4.15339 4.17513 4.18245 4.18731 4.20523 4.22039 4.25163 4.27818 4.29244 4.30904 4.31944 4.33022 4.33573 4.34121 4.36030 4.36939 4.38644 4.40158 4.61077 4.61956 4.62098 4.63212 4.63475 4.66236 4.66917 4.68742 4.69340 4.69755 4.70798 4.71361 4.73219 4.74554 4.76319 4.77249 4.78615 4.78868 4.80981 4.81507 4.82849 4.83874 4.84295 4.86196 4.87682 4.89054 4.91561 4.94058 4.96662 4.99142 4.99675 5.03007 5.04850 5.06740 5.07509 5.08822 5.09163 5.11813 5.11997 5.12079 5.13210 5.13795 5.14487 5.15708 5.16875 5.17299 5.17878 5.19925 5.21669 5.21961 5.23364 5.24492 5.24659 5.25404 5.26276 5.26922 5.28289 5.28547 5.29684 5.30012 5.30831 5.33660 5.34474 5.35670 5.36884 5.37605 5.38601 5.39653 5.40117 5.41823 5.43361 5.44269 5.45053 5.46620 5.47369 5.48267 5.49541 5.50204 5.51594 5.53785 5.55100 5.56022 5.56422 5.57512 5.57819 5.58557 5.59734 5.60206 5.61392 5.61638 5.62673 5.64154 5.65150 5.65797 5.69122 5.71575 5.73384 5.74021 5.74515 5.75118 5.76696 5.77777 5.79042 5.80083 5.84161 5.85100 5.86271 5.90349 5.96418 6.08951 6.42222 6.44513 6.50669 6.53224 6.56369 6.59446 6.63684 6.64661 6.64730 6.65288 6.67800 6.70896 6.73546 6.74275 6.75491 6.81290 6.86550 6.89863 6.91268 6.92283 6.92501 6.96263 6.97384 6.98494 6.98804 6.99173 7.00001 7.00691 7.01752 7.01906 7.04050 7.05351 7.06846 7.08729 7.09670 7.10928 7.13870 7.15470 7.20871 7.23906 7.34190 7.36963 7.43042 7.45425 7.48465 7.65812 8.02950 8.05167 14.33287 14.34057 14.34946 14.37318 14.37842 14.38366 14.38999 14.39099 14.39484 14.40022 14.40953 14.41474 14.42099 14.42291 14.42973 14.43577 14.44133 14.45060 14.45906 14.46732 14.46941 14.47551 14.48126 14.48579 14.49147 14.49244 14.60844 14.64919 14.65295 14.66060 14.66596 14.67729 14.68043 14.68752 14.69113 14.78662 14.93600 15.01678 15.01931 15.04111 15.04577 15.05170 15.07010 15.08684 15.09977 16.01211 19.33168 19.34317 19.36288 19.36682 19.37559 19.39150 19.40455 19.43515 19.45968 19.47568 19.51528 19.57759 19.60176 19.64798 19.67553 49.98639 50.00211 50.01179 50.01425 50.03397 50.06111 50.07136 50.08053 50.10982 66.98866 67.06174 67.09342 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 1.195954 -0.459083 -0.438666 -0.399781 -1.145205 0.605252 0.682264 0.260314 0.285909 0.355058 -0.710453 0.400370 -0.710657 0.232597 0.295721 0.466149 -0.634349 0.347487 -0.673127 0.423745 -0.639741 0.269669 -0.644969 0.376640 0.270990 -0.679559 0.349660 0.338606 -0.748048 0.259001 0.468251 -0.00000 3.3776 -1.3035 0.0997 3.6218 -75.6436 -85.3791 -73.1857 -7.0388 -1.9470 -0.2537 2.4258 -7.3096 4.8838 -7.0388 -1.9470 -0.2537 -32.7038 -78.8563 -53.3653 56.3585 3.8510 45.9334 21.9740 21.0320 16.6371 8.0188 -1798.8468 -1488.4827 -721.9894 -57.0770 -11.0786 -90.0494 24.6876 -15.0746 -7.5885 -510.5903 -392.0900 -365.5289 32.8005 18.2321 42.4873 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-230 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF57 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0441479 RMSD=2.511e-09 Dipole=-1.0016133,0.7336513,0.6992121 Quadrupole=-0.2279028,-3.8126579,4.0405607,-5.0272899,-2.7210086,-2.0899014 PG=C01 [X(B1F3H18O9)] 0 -0.4911823463 -1.8424450879 -0.4341741226 0 -1.7283624812 -1.6850982705 0.2243656474 0 0.5453997337 -1.4179169535 0.4662531707 0 -0.2538522356 -3.1211146769 -0.8508466286 0 -0.5062894617 -0.9309462664 -1.6262948763 0 0.3507388608 -0.9097773913 -2.1879669935 0 -0.8752070102 0.0170918451 -1.4906033641 0 2.5553972802 -1.151954903 -0.1488486561 0 2.0737011532 1.2801669875 1.6102680846 0 0.6434762481 -0.5247127868 1.981067251 0 -1.4823675262 1.3875337496 -1.2851141551 0 -0.8840704803 2.070302659 -0.9145157001 0 1.6825211697 -0.7387742299 -2.8853406185 0 2.00069827 -1.4262503278 -3.477837728 0 -2.2172615844 1.309852951 -0.6523374207 0 2.3487306802 -0.6366042297 -2.1484044636 0 2.4562538404 1.6701806983 0.8090965644 0 1.7567554909 2.2554839467 0.4699711197 0 3.0983127817 -0.5517283944 -0.6761312057 0 2.9781785006 0.3167358362 -0.2279350577 0 0.8032397654 0.138535591 2.6784368701 0 1.0413550194 -0.3484324642 3.4735919541 0 -3.1092365926 0.5618004104 0.8757013646 0 -2.7529617133 -0.3367988509 0.7441205446 0 -4.0576642649 0.4703390666 1.010533331 0 -1.1676772495 2.1051718074 2.2966171266 0 -0.5404278416 1.428942794 2.6121354792 0 -1.9385877068 1.6096177818 1.9712790042 0 0.0680508452 3.1346704893 0.1891933502 0 0.0610026908 4.0941557155 0.1170050165 0 -0.403029553 2.8939260208 1.0329130973