Gaussian 16 GINC-CIBELES12 LAMSABHI Optimization 9-agua-BF3/ CONF56 gas EM64L-G16RevC.01 14-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.253,-.5666,1.0493;1.5817,-1.9338,1.0648;2.0456,.0415,-.0396;-.0914,-.3824,.6933;2.3561,-.1069,2.678;-1.8808,1.2809,1.4539;1.6166,-.7868,-1.5388;-1.8838,1.8442,-.4458;.2848,1.2837,2.617;-2.456,.1906,.484;-.5085,2.4542,3.2935;1.8651,-1.4075,-2.9448;.5414,2.628,.9105;1.4526,1.8389,-.054;-3.3155,-1.8922,-.7156;-1.7614,-2.0145,-.5645;-.3826,-.3201,-2.6713;-1.8223,-.4829,-2.1061;-.4079,2.4145,-.8507;-1.2412,1.3962,-1.8916;.1363,-2.6378,-1.3996;.1386,-2.9185,.0922;1.5022,.1025,2.2936;-2.508,1.1371,.7204;-.3891,1.9854,2.4618;1.1761,-1.2186,-2.2996;.878,2.6225,-.0056;-2.5104,-1.367,-.6623;-1.2614,.1062,-2.6537;-1.3274,2.2018,-1.2468;-.4074,-3.0363,-.6998; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6126339/Gau-386957.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6126339/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF56 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9-agua-BF3/ CONF56 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 3 3 5 6 6 7 8 8 9 9 10 10 11 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 2 3 4 23 7 14 23 24 25 26 24 30 23 25 24 28 25 26 25 27 27 28 28 31 26 29 28 29 27 30 29 30 26 31 31 1.4063 1.4778 1.4029 1.4346 1.7658 1.8928 0.9595 0.9757 1.9332 0.9795 1.4999 1.0388 1.7269 0.9852 0.977 1.9347 0.9621 0.9627 1.9198 0.976 0.9728 0.9627 0.9949 1.7016 1.8371 0.9769 1.8275 0.9806 1.5527 1.0236 1.4985 1.0354 1.9761 0.9717 0.9692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 2 3 3 4 1 1 7 24 23 24 25 3 28 26 1 1 5 6 6 8 6 6 6 9 9 11 7 7 7 12 12 17 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 16 16 21 1 1 1 1 1 1 3 3 3 6 9 10 13 14 18 21 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 7 14 14 25 25 28 27 27 29 31 5 9 9 8 10 10 9 11 13 11 13 13 12 17 21 17 21 21 14 19 19 15 16 18 16 18 18 18 20 20 19 20 20 21 22 22 106.4311 110.756 113.7855 105.841 110.7318 108.9886 107.5926 103.1992 111.2774 160.3258 160.0427 157.1994 157.4839 161.7198 161.3036 156.4834 113.5967 111.0364 134.5574 104.3303 106.8882 104.2684 110.5117 122.1749 94.283 107.2039 91.9561 126.5491 106.5687 108.8512 101.5052 124.5852 122.7495 89.8288 104.7679 103.0569 110.743 119.7062 116.3977 93.9 106.2586 122.3448 96.2572 105.2187 111.8836 103.9387 104.7301 104.8947 109.1428 104.8498 108.0846 102.9065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 3 24 28 26 27 29 3 24 28 26 27 29 7 8 16 17 19 20 7 8 16 17 19 20 26 30 31 29 30 30 26 30 31 29 30 30 8 1 4 4 4 1 8 1 4 4 4 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 168.6284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.5115 181.5179 167.3996 172.273 176.5899 185.7319 176.7295 190.8358 184.4512 172.4252 189.2036 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2 2 4 4 23 23 2 2 3 3 4 4 1 1 1 14 14 14 1 7 25 25 24 24 24 6 6 10 10 25 25 23 23 23 28 28 24 24 24 27 27 27 25 25 3 3 7 7 12 12 21 21 13 13 14 14 10 10 15 15 18 18 29 29 29 28 28 17 17 18 18 31 31 31 26 26 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 6 6 6 6 6 24 24 24 24 9 9 9 9 9 10 10 10 10 10 13 13 13 13 13 14 14 26 26 26 26 26 26 27 27 27 27 28 28 28 28 28 28 18 18 18 18 18 29 29 29 29 21 21 21 21 21 3 3 3 3 3 3 23 23 23 23 23 23 26 26 26 26 26 26 14 14 24 24 25 25 25 30 30 30 30 23 23 25 25 25 24 24 28 28 28 25 25 25 27 27 27 27 29 29 29 29 29 29 30 30 30 30 31 31 31 31 31 31 28 28 28 29 29 30 30 30 30 26 26 26 31 31 7 14 7 14 7 14 5 9 5 9 5 9 12 17 21 12 17 21 27 27 8 10 9 11 13 19 20 19 20 1 5 6 11 13 6 8 15 16 18 6 9 11 14 19 13 19 18 20 18 20 18 20 8 20 8 20 21 22 21 22 21 22 10 15 16 17 20 8 19 8 19 7 12 17 16 22 58.6651 176.4001 -59.2227 58.5124 -177.1946 -59.4596 45.6713 -143.0968 -74.1532 97.0787 169.8125 -18.9556 -141.9508 80.4182 -10.9335 108.134 -29.497 -120.8486 -38.5787 76.5398 10.6391 120.7234 -112.9912 119.5308 -19.2893 7.9749 120.5363 -102.4598 10.1016 -35.0896 133.6048 65.5668 -159.1155 -29.7443 -147.9594 -37.8321 -96.9316 133.0492 34.086 -39.5924 71.1486 -175.666 -61.1504 54.7707 63.4174 -47.0496 -92.8977 15.0953 138.5965 -113.4106 8.0789 116.0718 -17.9763 -127.4709 91.6615 -17.8331 -89.1089 19.4425 129.3859 -122.0627 5.1913 113.7428 43.1585 172.2895 -73.9564 69.798 -47.945 -108.1866 1.6421 3.26 113.0888 37.5922 156.0777 -71.6238 56.7639 -56.2049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1135.4431690002 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= 1.65D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 18 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00372 0.00434 0.00637 0.00732 0.00774 0.00832 0.00930 0.01158 0.01266 0.01481 0.01526 0.01821 0.02062 0.02358 0.02523 0.02734 0.02947 0.03580 0.03607 0.03687 0.03861 0.04005 0.04361 0.04506 0.04730 0.04911 0.04996 0.05225 0.05284 0.05413 0.05784 0.05913 0.06176 0.06278 0.06604 0.06648 0.06811 0.07125 0.07499 0.07852 0.08102 0.08663 0.08793 0.08894 0.09201 0.09425 0.09863 0.10119 0.10610 0.10737 0.11087 0.11677 0.12009 0.12230 0.13052 0.14788 0.15383 0.15682 0.15709 0.16286 0.17717 0.18407 0.20003 0.25234 0.33505 0.36229 0.38954 0.39382 0.41146 0.44268 0.44669 0.46026 0.47227 0.47688 0.49429 0.49641 0.50681 0.51780 0.51818 0.52212 0.53556 0.54407 0.54933 0.54975 0.55074 0.56428 -1.59321992e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.65944 2.78674 2.65047 2.70834 3.32272 3.62829 1.81337 1.84486 3.64240 1.85002 2.81170 1.97162 3.25745 1.86515 1.84713 3.63221 1.81758 1.81840 3.61129 1.84512 1.83733 1.81869 1.87864 3.24124 3.47628 1.84657 3.46786 1.85221 2.94071 1.93134 2.85550 1.95228 3.76726 1.83611 1.83205 1.86023 1.93126 1.98881 1.84622 1.93261 1.89937 1.89465 1.79657 1.93825 2.76835 2.78203 2.75986 2.74184 2.80459 2.83419 2.73601 1.98155 1.95097 2.34781 1.81244 1.86228 1.82124 1.89843 2.14105 1.67527 1.87353 1.59701 2.19637 1.86267 1.89569 1.76265 2.17916 2.14111 1.57146 1.82556 1.79480 1.92693 2.11049 2.02797 1.63990 1.85558 2.10160 1.68767 1.83089 1.96589 1.80129 1.83106 1.82553 1.90170 1.83200 1.89439 1.79288 2.94866 2.99820 3.17461 2.91895 3.02819 3.06581 3.25602 3.10079 3.34293 3.21091 3.01111 3.30641 1.04286 3.09832 -1.01336 1.04210 -3.06837 -1.01291 0.73302 -2.47776 -1.36372 1.70868 2.89723 -0.31355 -2.47779 1.39136 -0.20299 1.88589 -0.52815 -2.12250 -0.66705 1.35743 0.35537 2.27355 -2.14178 1.93701 -0.50747 0.11308 2.07888 -1.81186 0.15394 -0.65870 2.39388 1.18960 -2.74248 -0.50057 -2.45979 -0.54778 -1.77025 2.22179 0.48593 -0.57786 1.32546 -2.98973 -1.15612 0.85789 1.10203 -0.81758 -1.61792 0.25358 2.42094 -1.99075 0.13658 2.00808 -0.32515 -2.23705 1.58502 -0.32688 -1.57241 0.32232 2.20633 -2.18212 0.07566 1.97039 0.76595 3.02853 -1.27568 1.22489 -0.83696 -1.87626 0.03626 0.05701 1.96953 0.67634 2.73964 -1.22579 0.97148 -1.00842 0.00003 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00011 0.00002 -0.00004 0.00010 -0.00026 0.00005 -0.00001 0.00001 -0.00007 0.00002 0.00011 -0.00003 -0.00002 0.00001 0.00002 -0.00079 0.00000 0.00000 -0.00049 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00027 0.00000 0.00010 -0.00000 -0.00006 0.00001 -0.00007 0.00003 0.00012 -0.00001 -0.00001 0.00006 0.00006 -0.00002 -0.00002 -0.00006 -0.00002 0.00021 -0.00015 0.00045 0.00005 -0.00034 0.00046 0.00016 -0.00027 -0.00010 0.00019 0.00003 0.00003 0.00003 -0.00015 -0.00011 -0.00024 0.00025 -0.00014 -0.00001 0.00002 -0.00000 -0.00003 0.00004 -0.00007 0.00020 -0.00002 -0.00000 -0.00011 0.00011 -0.00003 0.00008 -0.00045 0.00058 -0.00003 0.00002 0.00020 -0.00023 0.00006 0.00013 -0.00002 -0.00001 -0.00000 -0.00007 -0.00008 -0.00002 -0.00001 -0.00043 0.00001 -0.00022 0.00021 -0.00003 0.00004 0.00027 0.00002 -0.00024 0.00002 0.00005 0.00007 -0.00024 0.00029 -0.00032 0.00020 -0.00026 0.00027 -0.00061 0.00040 -0.00063 0.00038 -0.00056 0.00045 0.00004 0.00006 0.00021 0.00002 0.00004 0.00019 -0.00050 -0.00014 0.00082 0.00046 -0.00073 -0.00089 -0.00070 -0.00036 -0.00044 -0.00013 -0.00021 -0.00048 0.00082 0.00015 0.00017 0.00015 0.00045 0.00014 -0.00015 -0.00036 -0.00018 0.00005 0.00030 0.00032 -0.00022 -0.00010 0.00021 0.00017 -0.00031 -0.00021 -0.00028 -0.00019 -0.00012 -0.00003 0.00023 0.00028 0.00037 0.00041 0.00024 0.00017 0.00035 0.00029 0.00015 0.00009 0.00027 -0.00022 -0.00028 0.00002 -0.00014 -0.00005 -0.00009 0.00005 0.00001 0.00003 0.00025 0.00012 0.00003 0.00008 0.00002 -0.00006 0.00005 -0.00005 0.00009 0.00004 0.00002 -0.00001 0.00019 -0.00002 -0.00009 0.00007 -0.00048 0.00004 0.00001 0.00013 -0.00001 -0.00001 -0.00019 0.00002 -0.00000 -0.00000 0.00004 -0.00008 -0.00024 0.00003 0.00011 -0.00001 0.00002 0.00001 0.00021 -0.00002 -0.00009 0.00001 0.00001 0.00001 -0.00009 0.00007 0.00003 -0.00003 0.00001 0.00007 -0.00005 0.00015 0.00008 -0.00006 -0.00001 0.00008 0.00000 -0.00003 0.00002 -0.00007 0.00007 0.00002 -0.00014 0.00003 -0.00010 -0.00007 0.00002 -0.00001 0.00006 -0.00001 -0.00001 0.00004 -0.00012 -0.00025 0.00007 0.00007 0.00011 -0.00003 -0.00006 -0.00020 0.00002 -0.00019 0.00001 -0.00005 0.00017 0.00005 -0.00004 -0.00015 -0.00004 0.00005 -0.00001 0.00005 -0.00011 -0.00040 0.00003 0.00008 0.00006 0.00018 0.00012 0.00004 0.00005 -0.00025 0.00005 0.00000 0.00011 -0.00002 0.00000 -0.00006 0.00013 0.00002 0.00021 0.00002 0.00020 -0.00000 0.00018 -0.00004 0.00014 -0.00006 0.00012 -0.00004 0.00002 -0.00007 -0.00011 -0.00005 -0.00014 -0.00025 -0.00012 0.00013 -0.00003 -0.00008 -0.00011 -0.00010 0.00001 0.00009 0.00004 0.00013 -0.00030 -0.00007 0.00009 0.00010 0.00010 -0.00023 -0.00041 0.00008 0.00036 0.00033 -0.00001 -0.00008 -0.00002 0.00020 -0.00005 0.00002 0.00018 0.00017 0.00008 0.00015 0.00007 -0.00007 -0.00016 0.00001 -0.00003 -0.00010 -0.00014 -0.00010 -0.00024 0.00013 -0.00001 -0.00005 -0.00019 0.00002 0.00016 0.00020 -0.00017 0.00004 0.00008 0.00016 -0.00003 0.00005 -0.00015 -0.00027 -0.00003 0.00005 0.00052 -0.00009 -0.00004 0.00001 0.00005 -0.00017 0.00009 0.00001 0.00000 0.00012 -0.00000 0.00002 0.00004 -0.00050 0.00005 0.00004 -0.00066 -0.00000 -0.00001 -0.00068 0.00003 -0.00001 0.00000 0.00004 -0.00004 -0.00051 0.00003 0.00021 -0.00001 -0.00004 0.00001 0.00014 0.00000 0.00003 0.00000 0.00001 0.00007 -0.00003 0.00005 0.00001 -0.00009 -0.00001 0.00028 -0.00021 0.00060 0.00013 -0.00040 0.00046 0.00025 -0.00027 -0.00014 0.00021 -0.00005 0.00010 0.00005 -0.00029 -0.00007 -0.00034 0.00018 -0.00012 -0.00002 0.00007 -0.00001 -0.00004 0.00007 -0.00019 -0.00005 0.00005 0.00006 0.00000 0.00008 -0.00009 -0.00011 -0.00043 0.00039 -0.00002 -0.00003 0.00037 -0.00018 0.00002 -0.00002 -0.00007 0.00004 -0.00002 -0.00002 -0.00020 -0.00043 0.00002 -0.00036 0.00007 -0.00004 0.00033 0.00001 0.00009 0.00001 0.00007 -0.00024 0.00013 0.00003 0.00007 -0.00029 0.00041 -0.00030 0.00041 -0.00024 0.00047 -0.00061 0.00058 -0.00067 0.00052 -0.00062 0.00057 -0.00000 0.00008 0.00015 -0.00010 -0.00001 0.00005 -0.00075 -0.00026 0.00095 0.00043 -0.00081 -0.00100 -0.00080 -0.00035 -0.00035 -0.00008 -0.00008 -0.00078 0.00075 0.00024 0.00028 0.00025 0.00022 -0.00027 -0.00007 0.00000 0.00015 0.00004 0.00022 0.00030 -0.00002 -0.00015 0.00023 0.00034 -0.00014 -0.00013 -0.00013 -0.00012 -0.00019 -0.00018 0.00025 0.00025 0.00027 0.00027 0.00013 -0.00007 0.00048 0.00028 0.00010 -0.00010 0.00028 -0.00007 -0.00009 -0.00014 -0.00010 0.00003 0.00006 0.00001 0.00005 -0.00011 -0.00002 0.00008 0.00008 0.00061 2.65935 2.78670 2.65048 2.70839 3.32255 3.62838 1.81338 1.84486 3.64252 1.85002 2.81172 1.97166 3.25695 1.86520 1.84717 3.63155 1.81757 1.81839 3.61061 1.84515 1.83732 1.81869 1.87868 3.24120 3.47577 1.84660 3.46807 1.85220 2.94066 1.93135 2.85564 1.95229 3.76728 1.83612 1.83205 1.86030 1.93123 1.98886 1.84623 1.93252 1.89936 1.89493 1.79637 1.93885 2.76847 2.78163 2.76031 2.74208 2.80432 2.83405 2.73622 1.98150 1.95106 2.34786 1.81215 1.86221 1.82091 1.89861 2.14093 1.67525 1.87360 1.59700 2.19633 1.86275 1.89550 1.76260 2.17921 2.14117 1.57146 1.82564 1.79471 1.92682 2.11006 2.02836 1.63988 1.85555 2.10197 1.68750 1.83091 1.96586 1.80123 1.83109 1.82551 1.90168 1.83181 1.89396 1.79291 2.94831 2.99827 3.17457 2.91928 3.02820 3.06590 3.25603 3.10086 3.34269 3.21104 3.01114 3.30649 1.04257 3.09874 -1.01366 1.04251 -3.06861 -1.01244 0.73241 -2.47717 -1.36439 1.70921 2.89661 -0.31298 -2.47779 1.39144 -0.20284 1.88579 -0.52816 -2.12245 -0.66780 1.35717 0.35632 2.27398 -2.14259 1.93601 -0.50827 0.11273 2.07853 -1.81194 0.15386 -0.65948 2.39463 1.18984 -2.74220 -0.50032 -2.45957 -0.54805 -1.77032 2.22179 0.48608 -0.57782 1.32568 -2.98943 -1.15614 0.85774 1.10226 -0.81724 -1.61806 0.25344 2.42081 -1.99087 0.13639 2.00790 -0.32491 -2.23680 1.58529 -0.32661 -1.57228 0.32225 2.20681 -2.18184 0.07576 1.97029 0.76624 3.02847 -1.27577 1.22475 -0.83706 -1.87623 0.03633 0.05703 1.96958 0.67623 2.73961 -1.22571 0.97155 -1.00782 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000009 0.001106 0.000266 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.937143e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 3 3 5 6 6 7 8 8 9 9 10 10 11 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 2 3 4 23 7 14 23 24 25 26 24 30 23 25 24 28 25 26 25 27 27 28 28 31 26 29 28 29 27 30 29 30 26 31 31 1.4073 1.4747 1.4026 1.4332 1.7583 1.92 0.9596 0.9763 1.9275 0.979 1.4879 1.0433 1.7238 0.987 0.9775 1.9221 0.9618 0.9623 1.911 0.9764 0.9723 0.9624 0.9941 1.7152 1.8396 0.9772 1.8351 0.9801 1.5562 1.022 1.5111 1.0331 1.9935 0.9716 0.9695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 2 3 3 4 1 1 7 24 23 24 25 3 28 26 1 1 5 6 6 8 6 6 6 9 9 11 7 7 7 12 12 17 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 16 16 21 1 1 1 1 1 1 3 3 3 6 9 10 13 14 18 21 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 7 14 14 25 25 28 27 27 29 31 5 9 9 8 10 10 9 11 13 11 13 13 12 17 21 17 21 21 14 19 19 15 16 18 16 18 18 18 20 20 19 20 20 21 22 22 106.5832 110.6529 113.9506 105.7809 110.7303 108.8261 108.5554 102.936 111.0536 158.6145 159.3988 158.1282 157.0956 160.691 162.387 156.7617 113.5343 111.7822 134.5196 103.8451 106.7009 104.3496 108.772 122.6733 95.9861 107.3454 91.5017 125.8426 106.7234 108.6151 100.9922 124.8565 122.6765 90.0381 104.5966 102.8344 110.405 120.922 116.1939 93.9594 106.317 120.4125 96.6965 104.9021 112.637 103.2064 104.9118 104.5951 108.9594 104.9661 108.5403 102.7246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 24 28 26 27 29 3 24 28 26 27 7 8 16 17 19 20 7 8 16 17 19 26 30 31 29 30 30 26 30 31 29 30 8 1 4 4 4 1 8 1 4 4 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 168.946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.7844 181.8917 167.2435 173.5023 175.6579 186.556 177.6624 191.5356 183.9717 172.5237 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2 2 4 4 23 23 2 2 3 3 4 4 1 1 1 14 14 14 1 7 25 25 24 24 24 6 6 10 10 25 25 23 23 23 28 28 24 24 24 27 27 27 25 25 3 3 7 7 12 12 21 21 13 13 14 14 10 10 15 15 18 18 29 29 29 28 28 17 17 18 18 31 31 31 26 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 6 6 6 6 6 24 24 24 24 9 9 9 9 9 10 10 10 10 10 13 13 13 13 13 14 14 26 26 26 26 26 26 27 27 27 27 28 28 28 28 28 28 18 18 18 18 18 29 29 29 29 21 21 21 21 3 3 3 3 3 3 23 23 23 23 23 23 26 26 26 26 26 26 14 14 24 24 25 25 25 30 30 30 30 23 23 25 25 25 24 24 28 28 28 25 25 25 27 27 27 27 29 29 29 29 29 29 30 30 30 30 31 31 31 31 31 31 28 28 28 29 29 30 30 30 30 26 26 26 31 7 14 7 14 7 14 5 9 5 9 5 9 12 17 21 12 17 21 27 27 8 10 9 11 13 19 20 19 20 1 5 6 11 13 6 8 15 16 18 6 9 11 14 19 13 19 18 20 18 20 18 20 8 20 8 20 21 22 21 22 21 22 10 15 16 17 20 8 19 8 19 7 12 17 16 59.7518 177.5208 -58.0613 59.7078 -175.8045 -58.0355 41.999 -141.9649 -78.1356 97.9004 165.9991 -17.9649 -141.9668 79.7191 -11.6305 108.0533 -30.2608 -121.6104 -38.2193 77.775 20.3611 130.2648 -122.7148 110.9826 -29.0758 6.479 119.111 -103.8119 8.8201 -37.7408 137.1595 68.1592 -157.1324 -28.6806 -140.9356 -31.3852 -101.4277 127.299 27.8416 -33.1088 75.9432 -171.2987 -66.241 49.1532 63.1415 -46.8441 -92.7002 14.5288 138.7095 -114.0615 7.8254 115.0545 -18.63 -128.1735 90.8149 -18.7286 -90.0927 18.4674 126.4136 -125.0262 4.3351 112.8953 43.8859 173.5222 -73.0911 70.181 -47.9542 -107.5015 2.0777 3.2665 112.8457 38.7514 156.9697 -70.2327 55.6615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0365443284 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.253,-.5666,1.0493;1.5817,-1.9338,1.0648;2.0456,.0415,-.0396;-.0914,-.3824,.6933;2.3561,-.1069,2.678;-1.8808,1.2809,1.4539;1.6166,-.7868,-1.5388;-1.8838,1.8442,-.4458;.2848,1.2837,2.617;-2.456,.1906,.484;-.5085,2.4542,3.2935;1.8651,-1.4075,-2.9448;.5414,2.628,.9105;1.4526,1.8389,-.054;-3.3155,-1.8922,-.7156;-1.7614,-2.0145,-.5645;-.3826,-.3201,-2.6713;-1.8223,-.4829,-2.1061;-.4079,2.4145,-.8507;-1.2413,1.3962,-1.8916;.1364,-2.6378,-1.3996;.1387,-2.9185,.0922;1.5022,.1025,2.2936;-2.508,1.1371,.7204;-.3892,1.9854,2.4618;1.1761,-1.2186,-2.2996;.8781,2.6225,-.0056;-2.5104,-1.367,-.6623;-1.2614,.1062,-2.6537;-1.3274,2.2018,-1.2468;-.4074,-3.0363,-.6998; 0.000000 1.406256 0.000000 1.477759 2.310187 0.000000 1.402884 2.311693 2.298619 0.000000 2.020120 2.557362 2.739298 3.163140 0.000000 3.660347 4.740782 4.379936 2.558809 4.623464 0.000000 2.622804 2.845268 1.765778 2.839527 4.334848 5.046192 0.000000 4.229367 5.344671 4.342310 3.077101 5.616290 1.981492 4.513341 0.000000 2.611260 3.800486 3.420664 2.572568 2.495587 2.458176 4.830266 3.794461 0.000000 3.827535 4.599289 4.534478 2.442083 5.297095 1.568575 4.651183 1.981562 3.640953 0.000000 4.155053 5.347031 4.842906 3.870597 3.891541 2.577576 6.194450 4.030619 1.567490 4.100005 0.000000 4.127348 4.053947 3.251581 4.256101 5.792168 6.372486 1.556879 5.556378 6.377596 5.743087 7.711223 0.000000 3.275846 4.681480 3.139276 3.083869 3.727883 2.824400 4.337733 2.887144 2.187539 3.886845 2.609830 5.735889 0.000000 2.654000 3.937268 1.892774 2.806527 3.473684 3.700904 3.020967 3.359345 2.967514 4.275944 3.928061 4.366507 1.543682 0.000000 5.073835 5.210936 5.739204 3.828786 6.846310 4.102956 5.121057 4.010462 5.844223 2.552645 6.545531 5.660660 6.160565 6.090484 0.000000 3.713176 3.719844 4.358487 2.652315 5.577398 3.866314 3.723866 3.862520 5.018676 2.538591 6.035197 4.380149 5.388080 5.043730 1.566221 0.000000 4.071743 4.518958 3.599050 3.377732 6.013438 4.671742 2.344624 3.448278 5.566274 3.809962 6.579573 2.511879 4.730091 3.857391 3.859826 3.034892 0.000000 4.406977 4.873082 4.416636 3.292844 6.363078 3.973436 3.498619 2.859339 5.465186 2.750252 6.285542 3.892992 4.936026 4.508531 2.479798 2.173944 1.555209 0.000000 3.905798 5.151201 3.508328 3.210380 5.142808 2.960677 3.849715 1.633272 3.712546 3.304854 4.145527 4.915201 2.012015 2.104073 5.198120 4.640018 3.285271 3.459977 0.000000 4.327062 5.272455 4.008632 3.341813 6.006867 3.408085 3.613542 1.644381 4.761215 2.927972 5.342421 4.315044 3.542146 3.290842 4.061982 3.696617 2.071439 1.978567 1.677785 0.000000 3.396176 2.942398 3.560043 3.085237 5.287724 5.250523 2.374156 5.007949 5.615433 4.274129 6.954804 2.624893 5.764462 4.856362 3.597074 2.164993 2.694154 2.996534 5.111059 4.291091 0.000000 2.772968 1.999441 3.523616 2.616475 4.416892 4.854681 3.064092 5.202294 4.904526 4.068468 6.287536 3.806255 5.620993 4.937720 3.692840 2.204256 3.828933 3.822357 5.443203 4.945409 1.517999 0.000000 1.434602 2.379694 2.396412 2.309950 0.959547 3.679550 3.935922 4.690827 1.726859 4.353214 3.251674 5.463799 3.035552 2.920438 6.020407 4.827230 5.327445 5.545539 4.345142 5.168852 4.797367 3.978950 0.000000 4.142012 5.125893 4.744866 2.854806 5.388860 0.975740 5.081155 1.499921 3.379085 0.976981 3.514757 6.247656 3.399700 4.096164 3.448363 3.484432 4.259625 3.329232 2.917301 2.914562 5.073169 4.883401 4.430315 0.000000 3.347305 4.603909 3.995449 2.970337 3.458445 1.933206 5.264321 3.272367 0.985196 3.377143 0.962130 6.769409 1.919791 3.121302 5.804808 5.200105 5.627068 5.386297 3.340195 4.475006 6.046522 5.471909 2.674119 2.870842 0.000000 3.412704 3.463430 2.729844 3.356061 5.235037 5.448077 0.979478 4.709655 5.588308 4.788186 6.900017 0.962666 5.050145 3.803695 4.810096 3.503222 1.837131 3.093390 4.219926 3.584345 1.976136 3.112359 4.790588 5.314386 5.948689 0.000000 3.379899 4.732941 2.832950 3.233830 4.103187 3.397280 3.810418 2.903007 3.003757 4.155718 3.582585 5.084629 0.976011 0.972789 6.202629 5.364750 4.165738 4.620284 1.552698 3.090635 5.492137 5.590952 3.467931 3.768158 2.846051 4.483877 0.000000 4.211136 4.477622 4.809307 2.942568 6.035635 3.447647 4.258775 3.278972 5.058946 1.934698 5.852989 4.935268 5.267570 5.133554 0.962747 0.994901 3.108026 1.827529 4.330808 3.279901 3.027186 3.161323 5.195983 2.860503 5.049590 4.036469 5.275306 0.000000 4.526307 5.106077 4.215980 3.579113 6.446658 4.316965 3.213013 2.878011 5.617598 3.358500 6.438078 3.485840 4.723643 4.138428 3.459661 3.018606 0.976880 0.980552 3.050839 1.498457 3.325068 4.318476 5.666910 3.741858 5.519120 2.796758 4.233326 2.774202 0.000000 4.426615 5.559637 4.183504 3.459755 5.856878 2.906580 4.205264 1.038765 4.286166 2.883473 4.620461 5.109019 2.885850 3.046792 4.582085 4.293106 3.046529 2.861908 1.023630 1.035394 5.058391 5.491787 4.994884 2.529302 3.831614 4.367490 2.565483 3.804911 2.524875 0.000000 3.451933 2.878488 3.990797 3.013879 5.256276 5.044562 3.140178 5.105262 5.490204 4.001341 6.789838 3.585763 5.964665 5.257794 3.125035 1.701603 3.356378 3.240283 5.452834 4.665085 0.971710 0.969217 4.739127 4.883289 5.934068 2.893237 5.844285 2.685197 3.797658 5.346274 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4521,-1.7114,-.1363;.5067,-2.6435,-.5715;-.3026,-1.6118,1.3305;-.1662,-.4329,-.6381;-2.0155,-2.9785,-.3132;-1.647,1.4855,-1.4594;1.3547,-1.102,1.6646;-.8211,2.4986,.0298;-2.716,-.6555,-.897;-.1212,1.7764,-1.6776;-3.9162,.2757,-1.2834;2.7011,-1.056,2.4449;-2.6331,.4623,.9815;-1.5442,-.2628,1.8009;2.3321,1.8926,-2.3731;2.1048,.5598,-1.5824;2.0315,1.127,1.3981;1.9854,1.9536,.0816;-1.1876,1.781,1.4505;.3676,2.3365,1.1544;2.8468,-.9052,-.1716;2.0782,-1.6216,-1.2672;-1.7988,-2.06,-.4869;-.9715,2.1889,-1.4301;-3.0404,.2747,-.8851;2.2356,-.6747,1.6934;-2.0766,.551,1.7785;1.7936,1.4999,-1.6783;1.8274,2.0156,1.0473;-.6406,2.5487,1.0515;2.7612,-.9461,-1.1387; 0.5214288 0.4965718 0.3809016 -24.65203 -24.64090 -24.63870 -19.18007 -19.16350 -19.15059 -19.14403 -19.14396 -19.13975 -19.13722 -19.12812 -19.12398 -6.85504 -1.19927 -1.15545 -1.15432 -1.08883 -1.05285 -1.04257 -1.03749 -1.03176 -1.02856 -1.02088 -1.01339 -1.01028 -0.58888 -0.58449 -0.57493 -0.57446 -0.56780 -0.55856 -0.55458 -0.55081 -0.54774 -0.53572 -0.52538 -0.50259 -0.49696 -0.46134 -0.44882 -0.44010 -0.43708 -0.42472 -0.42291 -0.41626 -0.41009 -0.40371 -0.40335 -0.38936 -0.38760 -0.38406 -0.37130 -0.36094 -0.35659 -0.34887 -0.34248 -0.34067 -0.33893 -0.33462 -0.32424 -0.32257 -0.01840 -0.00407 0.01354 0.02174 0.04063 0.05941 0.06675 0.07638 0.07854 0.09089 0.10102 0.10854 0.12144 0.12918 0.13150 0.13429 0.14301 0.14453 0.14926 0.15474 0.15920 0.16449 0.17338 0.18125 0.18218 0.18810 0.19947 0.20049 0.20631 0.20942 0.21148 0.21549 0.22112 0.22466 0.23060 0.23609 0.23778 0.24310 0.24755 0.24946 0.25336 0.26070 0.26336 0.26633 0.27257 0.27741 0.28074 0.28592 0.29020 0.29449 0.30675 0.31011 0.31796 0.32441 0.33283 0.33418 0.35070 0.35992 0.38364 0.38901 0.41000 0.41246 0.42032 0.43346 0.43951 0.45047 0.45562 0.45924 0.46279 0.47762 0.49484 0.50230 0.50520 0.51941 0.52218 0.52353 0.53968 0.55384 0.55723 0.56563 0.56954 0.57814 0.58607 0.59127 0.59680 0.60041 0.60795 0.62020 0.62891 0.63660 0.64918 0.64939 0.65102 0.67802 0.70492 0.77067 0.91715 0.92989 0.95023 0.95593 0.96371 0.96669 0.97604 0.98605 0.99174 0.99649 1.00581 1.01839 1.02516 1.02712 1.03299 1.04256 1.04829 1.05809 1.05879 1.06379 1.07607 1.08165 1.09513 1.10517 1.10961 1.12671 1.12769 1.14032 1.21031 1.24274 1.25396 1.26280 1.26958 1.28461 1.29014 1.30105 1.30443 1.30912 1.31510 1.32229 1.33818 1.35469 1.36194 1.38089 1.38965 1.39148 1.40318 1.41052 1.42660 1.43176 1.44067 1.44244 1.46036 1.47270 1.48633 1.51273 1.51534 1.51946 1.52533 1.53897 1.54578 1.55170 1.57341 1.58457 1.59911 1.61745 1.62824 1.64168 1.64635 1.65997 1.67864 1.69267 1.69609 1.71292 1.73043 1.74759 1.75977 1.76152 1.78000 1.78542 1.81562 1.82956 1.83947 1.84707 1.88628 1.97103 2.00176 2.02131 2.03139 2.04553 2.07877 2.13143 2.14652 2.16662 2.16790 2.19443 2.21076 2.24032 2.25212 2.26878 2.27932 2.29888 2.31697 2.33410 2.37723 2.38773 2.40603 2.43224 2.44000 2.46402 2.49601 2.50389 2.53627 2.63497 2.64534 2.65099 2.66138 2.67847 2.69564 2.71432 2.73413 2.75913 2.77309 2.79215 2.82221 2.83126 2.86193 2.95170 3.05547 3.06602 3.07237 3.07576 3.09973 3.10865 3.12059 3.12782 3.13098 3.13279 3.14305 3.14745 3.15937 3.16451 3.18365 3.18748 3.22480 3.29056 3.29681 3.30121 3.31164 3.32767 3.33534 3.33839 3.35261 3.35699 3.51120 3.53638 3.65863 3.67293 3.67671 3.69880 3.71515 3.72941 3.75716 3.78826 3.81027 3.81860 3.83102 3.85693 3.85863 3.86832 3.87348 3.88069 3.89150 3.90164 3.90701 3.91594 3.92361 3.93007 3.93366 3.94257 3.95396 3.97596 4.09496 4.21605 4.24000 4.36287 4.64704 4.69762 4.97214 4.98911 4.99130 5.00096 5.00262 5.01471 5.03392 5.05659 5.21444 5.31397 5.36580 5.38670 5.40347 5.42509 5.44218 5.45104 5.48912 5.59581 5.63311 5.63686 5.64314 5.65240 5.65605 5.68059 5.70596 5.72635 5.74820 6.34991 6.39717 6.43587 6.47553 6.48622 6.58201 6.59478 6.61896 6.69567 14.56838 49.88127 49.88236 49.89240 49.90640 49.91931 49.93274 49.93364 49.95266 49.97236 66.84062 66.87256 66.88134 1-A. -0.7744 -0.8999 0.0353 1.1877 -68.3251 -87.7158 -77.2908 5.7310 8.8205 -7.9155 9.4522 -9.9385 0.4864 5.7310 8.8205 -7.9155 -51.7619 -37.4287 -2.3108 -7.8296 -10.0640 -13.7460 31.3982 -7.9772 -3.8576 -26.3633 -1397.2510 -1463.1071 -728.2864 19.9004 166.8199 79.7866 -34.2658 45.9919 -55.7021 -476.8249 -339.7338 -380.7920 -84.0978 -27.6529 10.8992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2567,-.5681,1.0403;1.5827,-1.9367,1.0772;2.0493,.024,-.0533;-.0864,-.3891,.6782;2.3257,-.1251,2.6938;-1.8658,1.241,1.4539;1.6196,-.7822,-1.5557;-1.8822,1.8235,-.4229;.2766,1.2907,2.6033;-2.4914,.181,.4833;-.5139,2.4722,3.27;1.8639,-1.4131,-2.9588;.5662,2.631,.9167;1.4692,1.8543,-.0623;-3.3163,-1.894,-.756;-1.7689,-2.0077,-.5449;-.3844,-.3178,-2.6783;-1.816,-.4703,-2.0991;-.4081,2.4092,-.8302;-1.246,1.4134,-1.881;.1407,-2.642,-1.3801;.1497,-2.9179,.1107;1.4991,.1211,2.2733;-2.5118,1.1264,.7309;-.3939,1.9969,2.4425;1.1778,-1.2178,-2.313;.8913,2.634,-.004;-2.5184,-1.3646,-.6589;-1.26,.1154,-2.6546;-1.3296,2.2044,-1.2218;-.4025,-3.0359,-.6774; 0.000000 1.407315 0.000000 1.474677 2.310810 0.000000 1.402567 2.310868 2.294967 0.000000 2.018208 2.539150 2.764986 3.154523 0.000000 3.632366 4.704413 4.368124 2.534774 4.579624 0.000000 2.629938 2.875081 1.758308 2.838180 4.357554 5.029809 0.000000 4.208792 5.328689 4.339539 3.054996 5.587347 1.965218 4.509522 0.000000 2.618953 3.801435 3.435768 2.580643 2.492345 2.431811 4.837135 3.755373 0.000000 3.862660 4.629886 4.574999 2.479340 5.309005 1.567472 4.688932 1.972340 3.658977 0.000000 4.165357 5.351854 4.858768 3.884233 3.891253 2.577185 6.199183 3.991339 1.570125 4.114121 0.000000 4.132244 4.079503 3.246789 4.252049 5.815849 6.358186 1.557722 5.562331 6.384930 5.775636 7.716677 0.000000 3.275119 4.682146 3.152268 3.098983 3.721607 2.852260 4.344197 2.905417 2.173702 3.941994 2.594156 5.749617 0.000000 2.669978 3.960099 1.920006 2.828593 3.499663 3.714473 3.033751 3.370936 2.974125 4.334069 3.926631 4.384201 1.541800 0.000000 5.088922 5.230924 5.741254 3.841056 6.845640 4.100645 5.122444 3.998398 5.859711 2.553775 6.567004 5.649629 6.192499 6.118159 0.000000 3.706639 3.724111 4.352860 2.635574 5.549678 3.815513 3.742379 3.834783 4.997446 2.523808 6.016441 4.401958 5.394977 5.062850 1.565932 0.000000 4.072314 4.538036 3.595853 3.370411 6.020073 4.658207 2.343538 3.451806 5.560526 3.831940 6.571325 2.516602 4.745790 3.872594 3.843941 3.053486 0.000000 4.393985 4.877531 4.401146 3.272831 6.343924 3.943932 3.492324 2.841709 5.439951 2.747571 6.259459 3.894814 4.938397 4.510520 2.466166 2.186645 1.551822 0.000000 3.890330 5.146622 3.511616 3.195149 5.129831 2.950673 3.850065 1.637640 3.675429 3.321158 4.101977 4.929801 2.012460 2.102846 5.194266 4.630502 3.294280 3.447265 0.000000 4.327142 5.289180 4.016193 3.338147 6.004463 3.396422 3.624670 1.642885 4.737402 2.942790 5.309423 4.338419 3.548774 3.297648 4.060910 3.709777 2.091599 1.980082 1.672700 0.000000 3.377132 2.935165 3.537040 3.060073 5.263658 5.209200 2.382628 4.994963 5.599372 4.286074 6.943183 2.640364 5.767248 4.870127 3.591744 2.178692 2.713505 3.010374 5.110622 4.315138 0.000000 2.758839 1.987559 3.505737 2.602452 4.382611 4.812778 3.082048 5.186009 4.893036 4.088749 6.282914 3.824254 5.622591 4.954275 3.716571 2.222439 3.850277 3.839061 5.438250 4.967443 1.516218 0.000000 1.433193 2.381626 2.392686 2.306203 0.959596 3.639815 3.935891 4.647706 1.723768 4.374038 3.251659 5.464564 3.001671 2.908510 6.035346 4.811803 5.315830 5.518835 4.301634 5.144301 4.777830 3.966540 0.000000 4.143519 5.125130 4.757485 2.860402 5.368530 0.976258 5.093134 1.487887 3.362756 0.977462 3.499956 6.261767 3.431104 4.124021 3.461301 3.464372 4.270132 3.323038 2.916878 2.916711 5.068884 4.881043 4.413254 0.000000 3.357064 4.609090 4.011267 2.983303 3.458716 1.927473 5.269034 3.233535 0.986994 3.396365 0.961821 6.774908 1.911012 3.124974 5.823148 5.181799 5.619576 5.360513 3.298547 4.445140 6.034706 5.466972 2.670325 2.858765 0.000000 3.416523 3.489108 2.721670 3.351413 5.251596 5.431226 0.978989 4.710130 5.592362 4.820692 6.902676 0.962254 5.061376 3.819382 4.804061 3.526048 1.839568 3.093138 4.227119 3.603374 1.993547 3.134001 4.788462 5.326690 5.951334 0.000000 3.387833 4.747379 2.855742 3.249646 4.116828 3.415777 3.822076 2.919744 2.996715 4.206822 3.566431 5.104469 0.976396 0.972273 6.226712 5.377153 4.182340 4.621191 1.556154 3.095336 5.503929 5.602381 3.445234 3.793962 2.836000 4.499907 0.000000 4.215852 4.490019 4.812384 2.941791 6.020223 3.417456 4.274016 3.259577 5.050272 1.922082 5.846007 4.949412 5.287967 5.159335 0.962408 0.994135 3.118979 1.835113 4.327209 3.290981 3.036969 3.181791 5.190933 2.852522 5.042995 4.052155 5.295686 0.000000 4.522503 5.120330 4.210255 3.569170 6.443637 4.302696 3.210230 2.878343 5.602491 3.371468 6.419600 3.491064 4.734654 4.146334 3.445406 3.035965 0.977164 0.980147 3.052132 1.511063 3.345095 4.339949 5.647676 3.748421 5.501793 2.799460 4.242264 2.785148 0.000000 4.415102 5.560155 4.187679 3.446976 5.841271 2.893919 4.210640 1.043334 4.248101 2.889808 4.573064 5.128568 2.889510 3.049702 4.578263 4.288647 3.062046 2.856585 1.022022 1.033104 5.067045 5.495652 4.955529 2.524422 3.787531 4.380547 2.569092 3.803714 2.534083 0.000000 3.434106 2.868367 3.970293 2.990473 5.223072 4.997529 3.152674 5.086073 5.472074 4.007436 6.777417 3.602007 5.965967 5.272089 3.130632 1.715191 3.375209 3.256047 5.447213 4.685776 0.971630 0.969477 4.721128 4.874130 5.921333 2.911698 5.854437 2.696429 3.817754 5.349445 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3975,-1.7225,-.1424;.576,-2.6323,-.5954;-.2415,-1.6333,1.3213;-.1373,-.4345,-.6329;-1.9237,-3.022,-.3779;-1.6528,1.4178,-1.4679;1.3849,-1.068,1.6772;-.8888,2.4545,.0165;-2.6886,-.7096,-.9065;-.1512,1.8062,-1.694;-3.9149,.1974,-1.2792;2.7329,-.9923,2.4543;-2.6579,.3628,.984;-1.5518,-.3191,1.8139;2.3161,1.9864,-2.3281;2.0783,.6283,-1.5858;1.9971,1.1791,1.4165;1.9158,2.005,.1053;-1.251,1.728,1.4388;.2793,2.346,1.1667;2.8617,-.8388,-.1784;2.1137,-1.572,-1.2747;-1.7399,-2.0866,-.4883;-1.0237,2.1637,-1.4364;-3.0388,.2129,-.8826;2.2543,-.619,1.7076;-2.1094,.4767,1.7838;1.7555,1.5649,-1.6691;1.7604,2.0621,1.0713;-.7325,2.5164,1.0462;2.7757,-.8756,-1.1456; 0.5208350 0.4961690 0.3813821 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 406 406 406 407 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.62D-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 -3.04658200e-01 -3.54039344e-01 1.38805249e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 0.000598131 0.000383615 0.001095005 -0.000313034 -0.000562049 -0.000594105 -0.000542017 -0.000568709 0.000185437 0.001133923 -0.000409915 0.000315012 0.000018350 -0.000219485 -0.000029987 0.000724948 -0.001134214 0.000045268 -0.000310012 0.000019673 -0.000345780 -0.000144176 -0.001417219 0.000096830 0.000701931 -0.001245552 0.000021164 -0.000013819 -0.000101371 0.000119553 0.000106573 0.000005332 -0.000341599 -0.000300681 -0.000020044 0.000118846 0.000454218 -0.000361121 0.000444929 -0.000232162 0.000128453 0.000085272 0.000241168 0.000368986 -0.000289245 -0.000312832 0.000115461 0.000425612 -0.000089926 -0.000650083 0.000063701 0.000226792 0.000237902 0.000191392 -0.000597348 -0.000909108 -0.000126087 -0.000754759 -0.000099459 -0.000052168 0.000380564 -0.000044182 0.000306372 0.000453619 0.000067528 0.000008399 -0.000981159 0.000371359 -0.001403097 -0.000642750 0.001232127 0.000092157 -0.001220920 0.001794651 -0.000002184 0.000956941 0.000369131 0.000059663 -0.000104157 0.000864109 -0.000223735 -0.000389696 -0.000315716 0.000088606 0.000114164 0.000279445 -0.000511358 0.001096119 0.002021062 0.000081344 -0.000257993 -0.000200606 0.000074782 0.002021062 0.000592891 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99634762025 -1012.99634845122 -0.000000830968 -1012.99634843395 0.000000017266 -1012.99634847302 -0.000000039070 -1012.99634847310 -0.000000000084 -1012.99634847319 -0.000000000088 -1012.99634847 6 1.009873349063e+03 -4.673019326585e+03 1.514846045114e+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) PT14469S Thu Mar 14 10:25:29 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.893768 -0.409363 -0.433666 -0.386530 0.291172 0.348733 0.299666 0.438125 0.402315 0.362817 0.310272 0.309784 0.335440 0.304597 0.305275 0.418249 0.378384 0.330765 0.464543 0.488267 0.326782 0.280992 -0.748614 -0.598045 -0.748858 -0.688302 -0.608189 -0.772854 -0.638826 -0.675724 -0.580971 -0.00000 -24.65136 -24.64118 -24.63830 -19.18024 -19.16202 -19.15109 -19.14535 -19.14398 -19.13883 -19.13841 -19.12737 -19.12449 -6.85472 -1.19927 -1.15536 -1.15413 -1.08876 -1.05152 -1.04296 -1.03798 -1.03200 -1.02840 -1.02089 -1.01342 -1.01094 -0.58868 -0.58490 -0.57457 -0.57386 -0.56827 -0.55826 -0.55395 -0.55130 -0.54725 -0.53458 -0.52557 -0.50271 -0.49687 -0.46029 -0.44831 -0.43987 -0.43749 -0.42457 -0.42289 -0.41605 -0.41008 -0.40454 -0.40290 -0.38973 -0.38761 -0.38416 -0.37106 -0.36116 -0.35570 -0.34941 -0.34350 -0.34078 -0.33801 -0.33571 -0.32334 -0.32315 -0.01829 -0.00403 0.01347 0.02140 0.04054 0.05950 0.06636 0.07601 0.07882 0.09182 0.10113 0.10861 0.12161 0.12898 0.13129 0.13393 0.14298 0.14458 0.14903 0.15523 0.15931 0.16418 0.17390 0.18112 0.18254 0.18642 0.19890 0.19986 0.20731 0.20970 0.21140 0.21487 0.22205 0.22468 0.23022 0.23693 0.23780 0.24194 0.24724 0.24938 0.25445 0.26037 0.26240 0.26612 0.27241 0.27794 0.28137 0.28639 0.28928 0.29428 0.30586 0.31052 0.31949 0.32493 0.33330 0.33376 0.35473 0.36290 0.38290 0.38962 0.40952 0.41318 0.42132 0.43219 0.44098 0.45419 0.45588 0.45756 0.46447 0.47732 0.49344 0.50114 0.50588 0.52029 0.52297 0.52448 0.53852 0.55464 0.55812 0.56760 0.57003 0.57897 0.58526 0.59118 0.59911 0.60145 0.60861 0.62150 0.63002 0.63543 0.64703 0.64959 0.65169 0.67680 0.70388 0.76906 0.91764 0.93027 0.94975 0.95717 0.96356 0.96729 0.97773 0.98440 0.99044 0.99898 1.00643 1.01991 1.02643 1.02744 1.03360 1.04370 1.04869 1.05714 1.05829 1.06323 1.07569 1.08068 1.09524 1.10442 1.11267 1.12741 1.13121 1.13917 1.20743 1.23965 1.25303 1.26211 1.26690 1.28191 1.28813 1.30004 1.30553 1.31019 1.31866 1.32383 1.33933 1.35380 1.36424 1.38092 1.38547 1.39318 1.40160 1.41119 1.42511 1.42982 1.43834 1.44378 1.45924 1.47114 1.48702 1.51025 1.51433 1.51841 1.52395 1.53550 1.54478 1.55151 1.57514 1.58494 1.59859 1.61639 1.63040 1.63980 1.64745 1.65769 1.67969 1.69182 1.69482 1.71366 1.72874 1.74484 1.75892 1.76169 1.77952 1.78378 1.81620 1.82848 1.83861 1.85153 1.88740 1.97881 2.00002 2.01992 2.03221 2.04740 2.07767 2.13256 2.14917 2.16523 2.16858 2.19759 2.20630 2.24105 2.25140 2.26416 2.27593 2.29870 2.31560 2.33102 2.37509 2.38712 2.40679 2.43300 2.44326 2.46764 2.50208 2.50257 2.54164 2.63166 2.64140 2.64852 2.66530 2.67767 2.69505 2.71577 2.73592 2.75618 2.77932 2.79183 2.81928 2.83206 2.86497 2.94866 3.05102 3.06645 3.07314 3.07594 3.10067 3.10722 3.11982 3.12817 3.13209 3.13333 3.14319 3.14573 3.15842 3.16455 3.18096 3.18505 3.22357 3.29096 3.29588 3.29803 3.31079 3.32863 3.33303 3.33764 3.35171 3.35493 3.50513 3.53677 3.65938 3.67019 3.67543 3.69730 3.71750 3.72845 3.75471 3.78815 3.80949 3.81837 3.83066 3.85682 3.85815 3.86845 3.87304 3.88287 3.89218 3.90168 3.90721 3.91669 3.92392 3.93018 3.93573 3.94163 3.95626 3.97694 4.09679 4.21693 4.24048 4.36332 4.64881 4.69812 4.97402 4.98963 4.99310 5.00124 5.00441 5.01390 5.03474 5.05604 5.21502 5.31622 5.36492 5.38874 5.40500 5.42405 5.44308 5.45346 5.48407 5.59661 5.63247 5.63782 5.64487 5.64928 5.65383 5.67494 5.71155 5.72814 5.74122 6.34918 6.39804 6.43398 6.47607 6.48405 6.58444 6.59556 6.61703 6.69533 14.57031 49.88119 49.88237 49.89372 49.90498 49.91857 49.93177 49.93346 49.95163 49.97272 66.83915 66.87273 66.88119 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.908486 -0.407228 -0.433557 -0.394338 0.293850 0.345228 0.298853 0.450002 0.405520 0.361799 0.309662 0.309231 0.335265 0.305677 0.304690 0.416910 0.380080 0.331524 0.470425 0.483514 0.326620 0.280304 -0.765063 -0.594106 -0.747437 -0.688092 -0.608933 -0.770989 -0.641040 -0.685009 -0.581846 -0.00000 -2.86059336e-01 -3.66210123e-01 -3.51570329e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7271 -0.9308 -0.0894 1.1845 -68.7144 -87.1473 -77.4068 6.6363 9.1794 -7.5413 9.0418 -9.3911 0.3493 6.6363 9.1794 -7.5413 -49.3550 -37.6472 -1.3907 -6.1576 -10.7002 -13.1813 30.8970 -7.7502 -6.7574 -27.7797 -1395.3435 -1449.8375 -735.6110 25.1173 172.2207 86.1866 -33.9943 49.7045 -53.7312 -478.7419 -341.6242 -379.5783 -78.6768 -29.6657 13.1244 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9963485 8.827E-9 1.966E-5 1.1259246,-8.2010656,7.0751409,2.877475,-2.6802645,8.6373517 C01 [X(B1F3H18O9)] 0.3025234 0.0299805 0.353209 0.000042782 0.000053910 0.000041547 -0.000002628 -0.000029254 -0.000012321 -0.000010132 -0.000008133 -0.000002474 -0.000028729 -0.000009828 -0.000006997 0.000014754 -0.000013918 -0.000002156 0.000001717 0.000017680 -0.000023525 -0.000023195 -0.000016790 0.000001216 -0.000010711 -0.000013117 0.000019369 0.000016540 -0.000036038 0.000013354 0.000008592 -0.000006451 -0.000027331 -0.000002069 0.000001797 -0.000006065 -0.000007929 0.000002496 0.000002357 -0.000014645 -0.000029375 0.000007267 -0.000001199 0.000002611 0.000023673 0.000002088 -0.000000717 0.000020233 0.000028014 -0.000010240 0.000029192 0.000025865 -0.000007363 0.000014860 0.000009587 0.000009754 -0.000010400 0.000010556 -0.000002893 0.000003413 -0.000005947 0.000010213 0.000017016 -0.000001601 0.000027172 -0.000007403 -0.000010942 0.000022530 0.000018477 -0.000034556 0.000034336 -0.000043339 -0.000012177 -0.000009613 0.000042420 0.000012473 0.000019891 0.000007152 0.000017707 -0.000001269 -0.000017236 0.000010968 0.000034653 -0.000019951 -0.000026361 -0.000000451 -0.000025569 -0.000027408 -0.000010850 -0.000014387 0.000014215 0.000008883 -0.000021130 0.000004370 -0.000039628 -0.000021263 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2567,-.5681,1.0403;1.5827,-1.9367,1.0772;2.0493,.024,-.0533;-.0864,-.3891,.6782;2.3257,-.1251,2.6938;-1.8658,1.241,1.4539;1.6196,-.7822,-1.5557;-1.8822,1.8235,-.4229;.2766,1.2907,2.6033;-2.4914,.181,.4833;-.5139,2.4723,3.27;1.8639,-1.4131,-2.9588;.5662,2.631,.9167;1.4692,1.8543,-.0623;-3.3163,-1.894,-.756;-1.7689,-2.0077,-.5449;-.3844,-.3178,-2.6783;-1.816,-.4703,-2.0991;-.4081,2.4092,-.8302;-1.246,1.4134,-1.881;.1407,-2.642,-1.3801;.1497,-2.9179,.1107;1.4991,.1211,2.2733;-2.5118,1.1264,.7309;-.3939,1.9969,2.4425;1.1778,-1.2178,-2.313;.8913,2.634,-.004;-2.5184,-1.3647,-.6589;-1.26,.1154,-2.6546;-1.3296,2.2044,-1.2218;-.4025,-3.0359,-.6774; Gaussian 16 GINC-CIBELES12 LAMSABHI Optimization 9-agua-BF3/ CONF56 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2567,-.5681,1.0403;1.5827,-1.9367,1.0772;2.0493,.024,-.0533;-.0864,-.3891,.6782;2.3257,-.1251,2.6938;-1.8658,1.241,1.4539;1.6196,-.7822,-1.5557;-1.8822,1.8235,-.4229;.2766,1.2907,2.6033;-2.4914,.181,.4833;-.5139,2.4722,3.27;1.8639,-1.4131,-2.9588;.5662,2.631,.9167;1.4692,1.8543,-.0623;-3.3163,-1.894,-.756;-1.7689,-2.0077,-.5449;-.3844,-.3178,-2.6783;-1.816,-.4703,-2.0991;-.4081,2.4092,-.8302;-1.246,1.4134,-1.881;.1407,-2.642,-1.3801;.1497,-2.9179,.1107;1.4991,.1211,2.2733;-2.5118,1.1264,.7309;-.3939,1.9969,2.4425;1.1778,-1.2178,-2.313;.8913,2.634,-.004;-2.5184,-1.3646,-.6589;-1.26,.1154,-2.6546;-1.3296,2.2044,-1.2218;-.4025,-3.0359,-.6774; Optimization 9-agua-BF3/ CONF56 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF56/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 3 3 5 6 6 7 8 8 9 9 10 10 11 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 2 3 4 23 7 14 23 24 25 26 24 30 23 25 24 28 25 26 25 27 27 28 28 31 26 29 28 29 27 30 29 30 26 31 31 1.4073 1.4747 1.4026 1.4332 1.7583 1.92 0.9596 0.9763 1.9275 0.979 1.4879 1.0433 1.7238 0.987 0.9775 1.9221 0.9618 0.9623 1.911 0.9764 0.9723 0.9624 0.9941 1.7152 1.8396 0.9772 1.8351 0.9801 1.5562 1.022 1.5111 1.0331 1.9935 0.9716 0.9695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 2 3 3 4 1 1 7 24 23 24 25 3 28 26 1 1 5 6 6 8 6 6 6 9 9 11 7 7 7 12 12 17 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 16 16 21 1 1 1 1 1 1 3 3 3 6 9 10 13 14 18 21 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 7 14 14 25 25 28 27 27 29 31 5 9 9 8 10 10 9 11 13 11 13 13 12 17 21 17 21 21 14 19 19 15 16 18 16 18 18 18 20 20 19 20 20 21 22 22 106.5832 110.6529 113.9506 105.7809 110.7303 108.8261 108.5554 102.936 111.0536 158.6145 159.3988 158.1282 157.0956 160.691 162.387 156.7617 113.5343 111.7822 134.5196 103.8451 106.7009 104.3496 108.772 122.6733 95.9861 107.3454 91.5017 125.8426 106.7234 108.6151 100.9922 124.8565 122.6765 90.0381 104.5966 102.8344 110.405 120.922 116.1939 93.9594 106.317 120.4125 96.6965 104.9021 112.637 103.2064 104.9118 104.5951 108.9594 104.9661 108.5403 102.7246 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 3 24 28 26 27 29 3 24 28 26 27 29 7 8 16 17 19 20 7 8 16 17 19 20 26 30 31 29 30 30 26 30 31 29 30 30 8 1 4 4 4 1 8 1 4 4 4 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 168.946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.7844 181.8917 167.2435 173.5023 175.6579 186.556 177.6624 191.5356 183.9717 172.5237 189.4435 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2 2 4 4 23 23 2 2 3 3 4 4 1 1 1 14 14 14 1 7 25 25 24 24 24 6 6 10 10 25 25 23 23 23 28 28 24 24 24 27 27 27 25 25 3 3 7 7 12 12 21 21 13 13 14 14 10 10 15 15 18 18 29 29 29 28 28 17 17 18 18 31 31 31 26 26 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 6 6 6 6 6 24 24 24 24 9 9 9 9 9 10 10 10 10 10 13 13 13 13 13 14 14 26 26 26 26 26 26 27 27 27 27 28 28 28 28 28 28 18 18 18 18 18 29 29 29 29 21 21 21 21 21 3 3 3 3 3 3 23 23 23 23 23 23 26 26 26 26 26 26 14 14 24 24 25 25 25 30 30 30 30 23 23 25 25 25 24 24 28 28 28 25 25 25 27 27 27 27 29 29 29 29 29 29 30 30 30 30 31 31 31 31 31 31 28 28 28 29 29 30 30 30 30 26 26 26 31 31 7 14 7 14 7 14 5 9 5 9 5 9 12 17 21 12 17 21 27 27 8 10 9 11 13 19 20 19 20 1 5 6 11 13 6 8 15 16 18 6 9 11 14 19 13 19 18 20 18 20 18 20 8 20 8 20 21 22 21 22 21 22 10 15 16 17 20 8 19 8 19 7 12 17 16 22 59.7518 177.5208 -58.0613 59.7078 -175.8045 -58.0355 41.999 -141.9649 -78.1356 97.9004 165.9991 -17.9649 -141.9668 79.7191 -11.6305 108.0533 -30.2608 -121.6104 -38.2193 77.775 20.3611 130.2648 -122.7148 110.9826 -29.0758 6.479 119.111 -103.8119 8.8201 -37.7408 137.1595 68.1592 -157.1324 -28.6806 -140.9356 -31.3852 -101.4277 127.299 27.8416 -33.1088 75.9432 -171.2987 -66.241 49.1532 63.1415 -46.8441 -92.7002 14.5288 138.7095 -114.0615 7.8254 115.0545 -18.63 -128.1735 90.8149 -18.7286 -90.0927 18.4674 126.4136 -125.0262 4.3351 112.8953 43.8859 173.5222 -73.0911 70.181 -47.9542 -107.5015 2.0777 3.2665 112.8457 38.7514 156.9697 -70.2327 55.6615 -57.7784 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00042 0.00052 0.00056 0.00070 0.00072 0.00107 0.00134 0.00174 0.00250 0.00297 0.00316 0.00348 0.00436 0.00510 0.00518 0.00546 0.00585 0.00636 0.00790 0.00846 0.00878 0.00887 0.00959 0.01034 0.01162 0.01211 0.01250 0.01268 0.01370 0.01406 0.01596 0.01630 0.01713 0.01850 0.01871 0.02021 0.02092 0.02205 0.02347 0.02443 0.02687 0.02865 0.02945 0.03167 0.03245 0.03425 0.03573 0.04071 0.04159 0.04639 0.05307 0.05414 0.05669 0.05774 0.06054 0.06323 0.06497 0.06744 0.07738 0.08106 0.09930 0.12344 0.15186 0.18736 0.21515 0.25970 0.27106 0.28744 0.30320 0.33417 0.38675 0.39356 0.41250 0.42026 0.45154 0.45536 0.45870 0.47212 0.48347 0.49057 0.49675 0.50990 0.53887 0.53987 0.54100 0.54793 Angle between quadratic step and forces= 73.68 degrees. 1 2 3 0.00147541 0.00000409 0.00000000 0.00000928 0.00000255 0.00000255 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.65944 2.78674 2.65047 2.70834 3.32272 3.62829 1.81337 1.84486 3.64240 1.85002 2.81170 1.97162 3.25745 1.86515 1.84713 3.63221 1.81758 1.81840 3.61129 1.84512 1.83733 1.81869 1.87864 3.24124 3.47628 1.84657 3.46786 1.85221 2.94071 1.93134 2.85550 1.95228 3.76726 1.83611 1.83205 1.86023 1.93126 1.98881 1.84622 1.93261 1.89937 1.89465 1.79657 1.93825 2.76835 2.78203 2.75986 2.74184 2.80459 2.83419 2.73601 1.98155 1.95097 2.34781 1.81244 1.86228 1.82124 1.89843 2.14105 1.67527 1.87353 1.59701 2.19637 1.86267 1.89569 1.76265 2.17916 2.14111 1.57146 1.82556 1.79480 1.92693 2.11049 2.02797 1.63990 1.85558 2.10160 1.68767 1.83089 1.96589 1.80129 1.83106 1.82553 1.90170 1.83200 1.89439 1.79288 2.94866 2.99820 3.17461 2.91895 3.02819 3.06581 3.25602 3.10079 3.34293 3.21091 3.01111 3.30641 1.04286 3.09832 -1.01336 1.04210 -3.06837 -1.01291 0.73302 -2.47776 -1.36372 1.70868 2.89723 -0.31355 -2.47779 1.39136 -0.20299 1.88589 -0.52815 -2.12250 -0.66705 1.35743 0.35537 2.27355 -2.14178 1.93701 -0.50747 0.11308 2.07888 -1.81186 0.15394 -0.65870 2.39388 1.18960 -2.74248 -0.50057 -2.45979 -0.54778 -1.77025 2.22179 0.48593 -0.57786 1.32546 -2.98973 -1.15612 0.85789 1.10203 -0.81758 -1.61792 0.25358 2.42094 -1.99075 0.13658 2.00808 -0.32515 -2.23705 1.58502 -0.32688 -1.57241 0.32232 2.20633 -2.18212 0.07566 1.97039 0.76595 3.02853 -1.27568 1.22489 -0.83696 -1.87626 0.03626 0.05701 1.96953 0.67634 2.73964 -1.22579 0.97148 -1.00842 0.00003 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00040 0.00018 -0.00006 -0.00032 0.00301 0.00003 -0.00004 0.00038 -0.00001 -0.00045 0.00025 -0.00046 0.00004 0.00010 -0.00167 -0.00002 -0.00002 -0.00111 0.00008 -0.00006 -0.00001 0.00007 -0.00011 -0.00059 0.00006 0.00192 -0.00013 0.00002 0.00004 0.00113 -0.00027 -0.00139 0.00005 0.00003 0.00018 -0.00023 -0.00009 0.00002 -0.00007 0.00019 0.00035 -0.00178 0.00372 0.00044 -0.00205 0.00120 0.00170 -0.00217 -0.00113 0.00089 -0.00026 0.00069 0.00030 -0.00051 0.00011 -0.00068 0.00041 0.00050 -0.00042 0.00023 -0.00046 -0.00041 0.00011 -0.00123 -0.00047 0.00040 0.00056 0.00032 -0.00012 -0.00031 -0.00035 -0.00102 -0.00030 -0.00025 -0.00001 0.00183 0.00015 -0.00005 0.00009 0.00015 0.00021 0.00001 0.00047 -0.00047 -0.00104 0.00004 -0.00023 0.00012 0.00034 0.00049 0.00048 0.00062 -0.00059 -0.00013 0.00006 0.00025 -0.00067 0.00034 -0.00057 0.00293 -0.00040 0.00311 -0.00060 0.00290 -0.00506 0.00382 -0.00519 0.00369 -0.00529 0.00360 -0.00000 0.00071 0.00057 0.00032 0.00103 0.00089 -0.00829 -0.00719 0.00091 -0.00000 0.00009 -0.00113 -0.00050 -0.00052 0.00009 -0.00027 0.00033 -0.00622 0.00519 0.00295 0.00410 0.00353 -0.00192 -0.00273 0.00023 0.00182 0.00182 0.00049 0.00083 0.00062 -0.00127 -0.00183 0.00543 0.00599 -0.00142 -0.00113 -0.00054 -0.00026 -0.00183 -0.00154 0.00201 0.00166 0.00165 0.00131 -0.00008 -0.00058 0.00175 0.00126 -0.00028 -0.00077 0.00091 0.00044 0.00124 -0.00013 -0.00028 0.00001 0.00047 0.00013 0.00059 -0.00146 -0.00139 -0.00024 0.00106 0.00235 0.00017 -0.00040 0.00018 -0.00005 -0.00032 0.00301 0.00003 -0.00004 0.00038 -0.00001 -0.00045 0.00025 -0.00046 0.00005 0.00010 -0.00166 -0.00002 -0.00002 -0.00111 0.00008 -0.00006 -0.00001 0.00008 -0.00011 -0.00059 0.00006 0.00192 -0.00013 0.00002 0.00004 0.00112 -0.00027 -0.00139 0.00005 0.00003 0.00018 -0.00023 -0.00009 0.00002 -0.00007 0.00019 0.00036 -0.00179 0.00372 0.00044 -0.00205 0.00120 0.00170 -0.00218 -0.00113 0.00089 -0.00027 0.00068 0.00028 -0.00051 0.00011 -0.00067 0.00041 0.00050 -0.00042 0.00023 -0.00046 -0.00041 0.00011 -0.00123 -0.00047 0.00040 0.00056 0.00032 -0.00013 -0.00031 -0.00035 -0.00102 -0.00030 -0.00025 -0.00001 0.00183 0.00015 -0.00005 0.00008 0.00015 0.00021 0.00001 0.00047 -0.00047 -0.00104 0.00004 -0.00022 0.00012 0.00034 0.00049 0.00048 0.00063 -0.00059 -0.00013 0.00006 0.00025 -0.00068 0.00034 -0.00057 0.00293 -0.00040 0.00311 -0.00060 0.00291 -0.00506 0.00382 -0.00519 0.00370 -0.00529 0.00360 -0.00000 0.00071 0.00057 0.00032 0.00103 0.00089 -0.00828 -0.00719 0.00091 -0.00000 0.00009 -0.00113 -0.00050 -0.00052 0.00009 -0.00027 0.00033 -0.00622 0.00519 0.00295 0.00410 0.00353 -0.00192 -0.00273 0.00023 0.00181 0.00182 0.00049 0.00082 0.00062 -0.00127 -0.00183 0.00543 0.00599 -0.00142 -0.00113 -0.00054 -0.00026 -0.00183 -0.00154 0.00201 0.00166 0.00165 0.00130 -0.00008 -0.00058 0.00175 0.00126 -0.00028 -0.00077 0.00091 0.00044 0.00124 -0.00014 -0.00027 0.00001 0.00047 0.00013 0.00058 -0.00146 -0.00139 -0.00024 0.00106 0.00235 2.65961 2.78634 2.65065 2.70829 3.32240 3.63130 1.81340 1.84482 3.64277 1.85001 2.81125 1.97186 3.25699 1.86519 1.84724 3.63054 1.81756 1.81838 3.61018 1.84520 1.83727 1.81868 1.87872 3.24113 3.47569 1.84663 3.46978 1.85208 2.94072 1.93138 2.85662 1.95201 3.76587 1.83617 1.83207 1.86041 1.93102 1.98873 1.84624 1.93254 1.89956 1.89501 1.79479 1.94197 2.76878 2.77998 2.76106 2.74354 2.80241 2.83306 2.73689 1.98127 1.95165 2.34809 1.81193 1.86239 1.82057 1.89884 2.14155 1.67485 1.87376 1.59655 2.19596 1.86279 1.89446 1.76217 2.17955 2.14167 1.57178 1.82542 1.79449 1.92658 2.10947 2.02766 1.63965 1.85557 2.10343 1.68782 1.83084 1.96597 1.80144 1.83126 1.82554 1.90217 1.83153 1.89335 1.79292 2.94844 2.99832 3.17495 2.91944 3.02867 3.06643 3.25543 3.10066 3.34299 3.21116 3.01043 3.30675 1.04229 3.10126 -1.01376 1.04520 -3.06897 -1.01000 0.72796 -2.47393 -1.36892 1.71238 2.89195 -0.30994 -2.47779 1.39207 -0.20242 1.88621 -0.52712 -2.12161 -0.67534 1.35024 0.35628 2.27355 -2.14169 1.93588 -0.50796 0.11256 2.07897 -1.81213 0.15427 -0.66492 2.39908 1.19255 -2.73838 -0.49704 -2.46171 -0.55050 -1.77002 2.22360 0.48774 -0.57737 1.32628 -2.98911 -1.15740 0.85606 1.10746 -0.81159 -1.61934 0.25244 2.42039 -1.99100 0.13475 2.00654 -0.32314 -2.23539 1.58667 -0.32558 -1.57250 0.32174 2.20809 -2.18086 0.07539 1.96962 0.76687 3.02898 -1.27444 1.22476 -0.83723 -1.87624 0.03673 0.05714 1.97011 0.67488 2.73825 -1.22603 0.97254 -1.00607 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000009 0.005386 0.001475 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.038591e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1135.3401092251 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) -0.0365252910 0.000000 1.407315 0.000000 1.474677 2.310810 0.000000 1.402567 2.310868 2.294967 0.000000 2.018208 2.539150 2.764986 3.154523 0.000000 3.632366 4.704413 4.368124 2.534774 4.579624 0.000000 2.629938 2.875081 1.758308 2.838180 4.357554 5.029809 0.000000 4.208792 5.328689 4.339539 3.054996 5.587347 1.965218 4.509522 0.000000 2.618953 3.801435 3.435768 2.580643 2.492345 2.431811 4.837135 3.755373 0.000000 3.862660 4.629886 4.574999 2.479340 5.309005 1.567472 4.688932 1.972340 3.658977 0.000000 4.165357 5.351854 4.858768 3.884233 3.891253 2.577185 6.199183 3.991339 1.570125 4.114121 0.000000 4.132244 4.079503 3.246789 4.252049 5.815849 6.358186 1.557722 5.562331 6.384930 5.775636 7.716677 0.000000 3.275119 4.682146 3.152268 3.098983 3.721607 2.852260 4.344197 2.905417 2.173702 3.941994 2.594156 5.749617 0.000000 2.669978 3.960099 1.920006 2.828593 3.499663 3.714473 3.033751 3.370936 2.974125 4.334069 3.926631 4.384201 1.541800 0.000000 5.088922 5.230924 5.741254 3.841056 6.845640 4.100645 5.122444 3.998398 5.859711 2.553775 6.567004 5.649629 6.192499 6.118159 0.000000 3.706639 3.724111 4.352860 2.635574 5.549678 3.815513 3.742379 3.834783 4.997446 2.523808 6.016441 4.401958 5.394977 5.062850 1.565932 0.000000 4.072314 4.538036 3.595853 3.370411 6.020073 4.658207 2.343538 3.451806 5.560526 3.831940 6.571325 2.516602 4.745790 3.872594 3.843941 3.053486 0.000000 4.393985 4.877531 4.401146 3.272831 6.343924 3.943932 3.492324 2.841709 5.439951 2.747571 6.259459 3.894814 4.938397 4.510520 2.466166 2.186645 1.551822 0.000000 3.890330 5.146622 3.511616 3.195149 5.129831 2.950673 3.850065 1.637640 3.675429 3.321158 4.101977 4.929801 2.012460 2.102846 5.194266 4.630502 3.294280 3.447265 0.000000 4.327142 5.289180 4.016193 3.338147 6.004463 3.396422 3.624670 1.642885 4.737402 2.942790 5.309423 4.338419 3.548774 3.297648 4.060910 3.709777 2.091599 1.980082 1.672700 0.000000 3.377132 2.935165 3.537040 3.060073 5.263658 5.209200 2.382628 4.994963 5.599372 4.286074 6.943183 2.640364 5.767248 4.870127 3.591744 2.178692 2.713505 3.010374 5.110622 4.315138 0.000000 2.758839 1.987559 3.505737 2.602452 4.382611 4.812778 3.082048 5.186009 4.893036 4.088749 6.282914 3.824254 5.622591 4.954275 3.716571 2.222439 3.850277 3.839061 5.438250 4.967443 1.516218 0.000000 1.433193 2.381626 2.392686 2.306203 0.959596 3.639815 3.935891 4.647706 1.723768 4.374038 3.251659 5.464564 3.001671 2.908510 6.035346 4.811803 5.315830 5.518835 4.301634 5.144301 4.777830 3.966540 0.000000 4.143519 5.125130 4.757485 2.860402 5.368530 0.976258 5.093134 1.487887 3.362756 0.977462 3.499956 6.261767 3.431104 4.124021 3.461301 3.464372 4.270132 3.323038 2.916878 2.916711 5.068884 4.881043 4.413254 0.000000 3.357064 4.609090 4.011267 2.983303 3.458716 1.927473 5.269034 3.233535 0.986994 3.396365 0.961821 6.774908 1.911012 3.124974 5.823148 5.181799 5.619576 5.360513 3.298547 4.445140 6.034706 5.466972 2.670325 2.858765 0.000000 3.416523 3.489108 2.721670 3.351413 5.251596 5.431226 0.978989 4.710130 5.592362 4.820692 6.902676 0.962254 5.061376 3.819382 4.804061 3.526048 1.839568 3.093138 4.227119 3.603374 1.993547 3.134001 4.788462 5.326690 5.951334 0.000000 3.387833 4.747379 2.855742 3.249646 4.116828 3.415777 3.822076 2.919744 2.996715 4.206822 3.566431 5.104469 0.976396 0.972273 6.226712 5.377153 4.182340 4.621191 1.556154 3.095336 5.503929 5.602381 3.445234 3.793962 2.836000 4.499907 0.000000 4.215852 4.490019 4.812384 2.941791 6.020223 3.417456 4.274016 3.259577 5.050272 1.922082 5.846007 4.949412 5.287967 5.159335 0.962408 0.994135 3.118979 1.835113 4.327209 3.290981 3.036969 3.181791 5.190933 2.852522 5.042995 4.052155 5.295686 0.000000 4.522503 5.120330 4.210255 3.569170 6.443637 4.302696 3.210230 2.878343 5.602491 3.371468 6.419600 3.491064 4.734654 4.146334 3.445406 3.035965 0.977164 0.980147 3.052132 1.511063 3.345095 4.339949 5.647676 3.748421 5.501793 2.799460 4.242264 2.785148 0.000000 4.415102 5.560155 4.187679 3.446976 5.841271 2.893919 4.210640 1.043334 4.248101 2.889808 4.573064 5.128568 2.889510 3.049702 4.578263 4.288647 3.062046 2.856585 1.022022 1.033104 5.067045 5.495652 4.955529 2.524422 3.787531 4.380547 2.569092 3.803714 2.534083 0.000000 3.434106 2.868367 3.970293 2.990473 5.223072 4.997529 3.152674 5.086073 5.472074 4.007436 6.777417 3.602007 5.965967 5.272089 3.130632 1.715191 3.375209 3.256047 5.447213 4.685776 0.971630 0.969477 4.721128 4.874130 5.921333 2.911698 5.854437 2.696429 3.817754 5.349445 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3975,-1.7225,-.1424;.576,-2.6323,-.5954;-.2415,-1.6333,1.3213;-.1373,-.4345,-.6329;-1.9237,-3.022,-.3779;-1.6528,1.4178,-1.4679;1.3849,-1.068,1.6772;-.8888,2.4545,.0165;-2.6886,-.7096,-.9065;-.1512,1.8062,-1.694;-3.9149,.1974,-1.2792;2.7329,-.9923,2.4543;-2.6579,.3628,.984;-1.5518,-.3191,1.8139;2.3161,1.9864,-2.3281;2.0783,.6283,-1.5858;1.9971,1.1791,1.4165;1.9158,2.005,.1053;-1.251,1.728,1.4388;.2793,2.346,1.1667;2.8617,-.8388,-.1784;2.1137,-1.572,-1.2747;-1.7399,-2.0866,-.4883;-1.0237,2.1637,-1.4364;-3.0388,.2129,-.8826;2.2543,-.619,1.7076;-2.1094,.4767,1.7838;1.7555,1.5649,-1.6691;1.7604,2.0621,1.0713;-.7325,2.5164,1.0462;2.7757,-.8756,-1.1456; 0.5208350 0.4961690 0.3813821 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= 1.62D-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 -1012.99634847319 -1012.99634847 1 1.009873340329e+03 -4.673019323188e+03 1.514846050452e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 84.20% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.42D+01 1.19D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.80D+00 1.91D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.89D-02 1.18D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.26D-04 8.14D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.20D-07 3.38D-05. 64 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.23D-10 1.09D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.60D-13 3.18D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.64D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 538 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.516 0.522 91.887 1.664 -1.721 89.068 112.508 0.705 110.423 2.183 -2.684 109.221 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10318.200S Thu Mar 14 10:47:08 2024 -24.65136 -24.64118 -24.63830 -19.18024 -19.16202 -19.15109 -19.14535 -19.14398 -19.13883 -19.13841 -19.12737 -19.12449 -6.85472 -1.19927 -1.15536 -1.15413 -1.08876 -1.05152 -1.04296 -1.03798 -1.03200 -1.02840 -1.02089 -1.01342 -1.01094 -0.58868 -0.58490 -0.57457 -0.57386 -0.56827 -0.55826 -0.55395 -0.55130 -0.54725 -0.53458 -0.52557 -0.50271 -0.49687 -0.46029 -0.44831 -0.43987 -0.43749 -0.42457 -0.42289 -0.41605 -0.41008 -0.40454 -0.40290 -0.38973 -0.38761 -0.38416 -0.37106 -0.36116 -0.35570 -0.34941 -0.34350 -0.34078 -0.33801 -0.33571 -0.32334 -0.32315 -0.01829 -0.00403 0.01347 0.02140 0.04054 0.05950 0.06636 0.07601 0.07882 0.09182 0.10113 0.10861 0.12161 0.12898 0.13129 0.13393 0.14298 0.14458 0.14903 0.15523 0.15931 0.16418 0.17390 0.18112 0.18254 0.18642 0.19890 0.19986 0.20731 0.20970 0.21140 0.21487 0.22205 0.22468 0.23023 0.23693 0.23780 0.24194 0.24724 0.24938 0.25445 0.26037 0.26240 0.26612 0.27241 0.27794 0.28137 0.28639 0.28928 0.29428 0.30586 0.31052 0.31949 0.32493 0.33330 0.33376 0.35473 0.36290 0.38290 0.38962 0.40952 0.41318 0.42132 0.43219 0.44098 0.45419 0.45588 0.45756 0.46447 0.47732 0.49344 0.50114 0.50588 0.52029 0.52297 0.52448 0.53852 0.55464 0.55812 0.56760 0.57003 0.57897 0.58526 0.59118 0.59911 0.60145 0.60861 0.62150 0.63002 0.63543 0.64703 0.64959 0.65169 0.67680 0.70388 0.76906 0.91764 0.93027 0.94975 0.95717 0.96356 0.96729 0.97773 0.98440 0.99044 0.99898 1.00643 1.01991 1.02643 1.02744 1.03360 1.04370 1.04869 1.05714 1.05829 1.06323 1.07569 1.08068 1.09524 1.10442 1.11267 1.12741 1.13121 1.13917 1.20743 1.23965 1.25303 1.26211 1.26690 1.28191 1.28813 1.30004 1.30553 1.31019 1.31866 1.32383 1.33933 1.35380 1.36424 1.38092 1.38547 1.39318 1.40160 1.41119 1.42511 1.42982 1.43834 1.44378 1.45924 1.47114 1.48702 1.51025 1.51433 1.51841 1.52395 1.53550 1.54478 1.55151 1.57514 1.58494 1.59859 1.61639 1.63040 1.63980 1.64745 1.65769 1.67969 1.69182 1.69482 1.71366 1.72874 1.74484 1.75892 1.76169 1.77952 1.78378 1.81620 1.82848 1.83861 1.85153 1.88740 1.97881 2.00002 2.01992 2.03221 2.04740 2.07767 2.13256 2.14917 2.16523 2.16858 2.19759 2.20630 2.24105 2.25140 2.26416 2.27593 2.29870 2.31560 2.33102 2.37509 2.38713 2.40679 2.43300 2.44326 2.46764 2.50208 2.50257 2.54164 2.63166 2.64140 2.64852 2.66530 2.67767 2.69505 2.71577 2.73592 2.75618 2.77932 2.79183 2.81928 2.83207 2.86497 2.94866 3.05102 3.06645 3.07314 3.07594 3.10067 3.10722 3.11982 3.12817 3.13209 3.13333 3.14319 3.14573 3.15842 3.16455 3.18096 3.18505 3.22357 3.29096 3.29588 3.29803 3.31079 3.32863 3.33303 3.33765 3.35171 3.35493 3.50513 3.53677 3.65938 3.67019 3.67543 3.69730 3.71750 3.72845 3.75471 3.78815 3.80949 3.81837 3.83066 3.85682 3.85815 3.86845 3.87304 3.88287 3.89218 3.90168 3.90721 3.91669 3.92392 3.93018 3.93573 3.94163 3.95626 3.97694 4.09679 4.21693 4.24048 4.36332 4.64881 4.69812 4.97402 4.98963 4.99310 5.00124 5.00441 5.01390 5.03474 5.05604 5.21502 5.31622 5.36492 5.38874 5.40500 5.42405 5.44308 5.45346 5.48407 5.59661 5.63247 5.63782 5.64487 5.64928 5.65383 5.67494 5.71155 5.72814 5.74122 6.34918 6.39804 6.43398 6.47607 6.48405 6.58444 6.59556 6.61703 6.69533 14.57031 49.88119 49.88237 49.89372 49.90498 49.91857 49.93177 49.93346 49.95163 49.97272 66.83915 66.87273 66.88119 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.908487 -0.407228 -0.433557 -0.394338 0.293850 0.345228 0.298853 0.450002 0.405520 0.361799 0.309662 0.309231 0.335264 0.305677 0.304690 0.416910 0.380079 0.331524 0.470425 0.483514 0.326620 0.280304 -0.765063 -0.594106 -0.747437 -0.688092 -0.608932 -0.770989 -0.641040 -0.685009 -0.581846 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.908487 -0.407228 -0.433557 -0.394338 -0.471213 0.112921 -0.032255 -0.080009 0.032009 -0.049389 0.070564 0.718932 0.025077 -0.00000 -2.86059646e-01 -3.66209149e-01 -3.51558170e-02 9.75162433e+01 5.21919688e-01 9.18872622e+01 1.66440534e+00 -1.72145845e+00 8.90680036e+01 -1.7480 -0.0010 0.0006 0.0007 5.0746 5.6611 45.2337 55.7444 66.0162 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 45.2244 55.7431 66.0139 73.5963 80.7407 88.4212 97.4538 109.9607 113.6280 131.7234 144.6717 146.3491 159.8039 163.6882 173.2860 185.3387 189.8683 208.6802 216.1584 229.2152 243.4253 283.5165 303.4848 316.1501 337.5968 353.4329 354.8905 371.9503 375.0110 384.2887 388.4205 427.0630 450.6430 467.7779 488.5657 502.7854 523.3436 542.4428 544.9989 598.4545 636.0857 652.0777 692.1606 703.0521 728.9278 733.9251 749.2898 802.2512 818.7390 828.7546 857.4304 901.0158 961.7261 968.2912 992.5655 1005.6638 1068.4113 1129.8974 1179.6719 1413.5083 1636.6163 1642.8347 1655.3025 1671.4403 1697.9100 1711.1604 1728.2162 1809.9177 1865.0395 2380.3069 2594.3401 2860.3832 3256.7461 3389.9501 3527.9229 3544.6632 3583.0057 3599.6057 3607.3307 3643.9583 3699.0831 3706.4635 3765.4796 3872.0497 3878.9526 3881.3318 3901.7935 7.7747 8.9950 10.4311 7.4796 6.4948 6.9170 6.1494 7.5261 6.7519 6.8005 6.3697 5.4350 5.1458 5.5693 4.0067 2.7146 2.1398 4.4805 4.5484 5.4659 3.8690 2.9955 1.5221 4.5287 1.1767 4.6231 8.3709 1.1761 3.5081 1.2121 4.9355 1.1174 1.1539 1.3339 5.2647 4.7171 1.9974 1.1838 1.2888 1.1040 1.0838 1.0591 1.0718 1.0590 2.3049 1.1351 1.5042 1.0546 1.1232 1.1099 1.0812 4.3230 1.0835 2.0772 1.0635 1.0557 1.0401 9.5593 2.3680 1.1047 1.0740 1.0790 1.0735 1.0719 1.0764 1.0698 1.0655 1.0307 1.0438 1.1196 1.0989 1.0388 1.0666 1.0651 1.0590 1.0624 1.0472 1.0670 1.0632 1.0778 1.0524 1.0731 1.0748 1.0661 1.0688 1.0672 1.0660 0.0094 0.0165 0.0268 0.0239 0.0249 0.0319 0.0344 0.0536 0.0514 0.0695 0.0785 0.0686 0.0774 0.0879 0.0709 0.0549 0.0455 0.1150 0.1252 0.1692 0.1351 0.1419 0.0826 0.2667 0.0790 0.3403 0.6212 0.0959 0.2907 0.1055 0.4387 0.1201 0.1381 0.1720 0.7404 0.7026 0.3223 0.2052 0.2255 0.2330 0.2584 0.2653 0.3025 0.3084 0.7216 0.3602 0.4976 0.3999 0.4436 0.4492 0.4683 2.0678 0.5904 1.1475 0.6173 0.6291 0.6995 7.1904 1.9416 1.3004 1.6949 1.7157 1.7330 1.7644 1.8283 1.8456 1.8750 1.9893 2.1391 3.7376 4.3579 5.0078 6.6652 7.2115 7.7656 7.8650 7.9211 8.1455 8.1515 8.4324 8.4841 8.6858 8.9789 9.4174 9.4747 9.4725 9.5614 4.7626 0.8459 0.1220 4.2334 1.5987 0.8189 2.3100 0.4976 4.0126 3.3009 0.1105 1.2335 0.8053 0.6810 0.8558 38.0854 27.0675 13.9067 12.7685 11.9538 52.3496 40.9284 17.1913 60.1011 44.3805 83.7760 2.9802 44.2854 10.1153 48.3434 38.3284 19.6715 63.5782 96.9408 13.7494 6.5159 13.8218 36.9620 36.9673 72.9063 73.5164 51.2656 246.4751 130.4859 106.5114 89.9414 246.3205 120.4714 20.6158 7.7289 155.0398 279.5257 158.1430 222.7231 213.8384 97.1397 7.3778 488.5137 310.8625 368.8584 84.9749 97.8722 76.1082 35.5351 57.7287 47.8463 57.6358 12.6687 103.9083 1936.0924 2285.4223 875.6602 871.4207 755.5753 416.9082 558.7793 226.4245 401.3474 533.3282 723.7908 310.5541 396.4112 282.0798 65.8903 111.3781 65.3788 64.2063 -0.02 -0.07 -0.16 0.03 -0.08 -0.04 -0.08 0.03 -0.15 -0.02 -0.10 -0.24 -0.05 -0.07 0.05 -0.02 -0.07 0.11 -0.15 0.09 0.00 0.02 0.07 0.02 -0.08 -0.05 0.18 -0.03 -0.09 0.04 -0.09 -0.01 0.35 -0.24 0.09 0.15 0.10 0.10 0.15 0.20 0.11 0.01 0.01 -0.05 0.02 0.02 -0.02 0.07 -0.02 0.11 0.04 0.04 0.06 -0.00 0.09 0.13 0.05 0.06 0.16 -0.01 -0.02 0.02 0.16 0.08 -0.03 0.11 0.00 -0.11 -0.19 -0.02 -0.07 0.04 -0.06 -0.05 0.28 -0.16 0.10 0.11 0.18 0.10 0.09 0.02 -0.03 0.04 0.04 0.11 -0.00 0.05 0.14 0.00 0.05 -0.00 0.16 0.01 0.01 0.02 0.02 0.11 -0.17 -0.04 -0.33 0.04 0.03 0.13 0.34 0.05 0.04 -0.39 -0.06 0.02 -0.04 -0.13 -0.01 0.08 -0.00 -0.03 -0.08 0.02 0.07 0.01 -0.05 -0.04 -0.09 -0.02 0.06 0.12 -0.20 0.15 0.17 0.08 -0.05 0.08 0.07 -0.08 0.07 -0.05 -0.12 -0.18 -0.01 -0.06 -0.04 -0.03 0.04 -0.13 0.01 0.01 -0.16 0.10 -0.04 -0.05 0.05 0.02 -0.13 -0.02 0.06 0.12 0.05 -0.01 0.13 0.03 0.08 -0.13 -0.03 -0.01 -0.08 0.00 0.06 0.07 -0.18 0.07 0.11 0.11 -0.06 0.06 -0.05 -0.08 -0.14 0.04 0.05 -0.15 0.03 -0.03 -0.08 0.04 0.01 0.12 0.05 0.02 0.04 0.21 0.06 0.31 -0.30 0.04 0.08 0.11 0.02 0.08 0.09 -0.01 -0.08 -0.05 0.00 0.08 -0.11 -0.16 -0.04 0.02 0.05 0.04 0.07 -0.05 0.03 -0.07 0.03 0.00 0.02 -0.09 0.05 -0.05 -0.23 -0.15 -0.04 0.14 0.00 -0.08 0.14 0.05 -0.11 0.09 -0.09 -0.05 0.05 -0.14 -0.03 -0.20 -0.10 -0.01 -0.12 -0.06 -0.00 0.10 0.05 0.05 -0.04 0.00 0.00 0.04 -0.15 0.04 0.06 -0.17 0.16 -0.05 -0.30 -0.06 0.02 0.05 0.01 -0.06 0.08 -0.09 -0.21 -0.11 -0.07 0.15 0.03 -0.09 0.04 -0.11 0.02 -0.17 -0.05 0.06 0.05 0.04 0.03 0.08 -0.16 0.05 0.16 -0.06 0.04 0.15 -0.05 0.06 0.18 -0.06 0.03 0.14 -0.09 0.07 0.13 -0.01 -0.15 -0.00 -0.05 0.12 -0.08 0.09 -0.07 -0.09 -0.04 -0.11 0.05 0.10 -0.13 -0.12 -0.07 -0.18 -0.03 0.14 0.07 -0.08 0.18 -0.15 -0.03 0.12 -0.08 -0.02 0.03 0.03 -0.13 0.02 0.04 -0.13 0.01 -0.01 -0.15 0.00 -0.08 -0.22 -0.05 -0.09 -0.09 -0.02 -0.05 -0.17 -0.06 0.20 -0.07 0.12 0.17 -0.10 0.16 0.04 0.13 -0.02 -0.10 -0.04 -0.08 -0.18 0.02 0.13 0.14 -0.11 0.12 -0.10 -0.04 0.09 -0.01 -0.15 -0.04 -0.08 -0.19 -0.05 -0.05 -0.12 -0.05 0.17 -0.09 0.13 0.05 -0.00 -0.02 -0.01 -0.11 0.06 0.01 0.04 -0.02 0.16 -0.04 -0.06 -0.03 0.10 -0.08 -0.10 0.17 0.15 -0.02 0.13 0.02 -0.07 0.06 0.20 0.11 0.11 -0.12 -0.08 0.08 0.16 0.11 0.08 -0.20 -0.06 0.18 0.07 -0.02 -0.04 -0.02 -0.03 -0.10 -0.05 -0.15 -0.23 -0.15 -0.15 -0.17 -0.06 0.01 0.09 -0.10 -0.13 -0.01 -0.15 -0.01 -0.03 0.16 -0.03 0.02 0.11 0.03 -0.04 0.02 0.08 -0.18 0.08 0.03 0.09 -0.05 -0.04 0.13 0.22 0.08 0.10 -0.13 -0.03 0.14 0.03 -0.04 -0.10 -0.00 -0.15 -0.18 -0.12 -0.04 0.06 -0.14 -0.04 0.01 0.21 0.04 -0.13 0.03 -0.03 -0.00 -0.01 0.03 0.06 -0.02 0.03 0.04 -0.01 -0.14 0.00 -0.06 0.05 -0.11 0.11 -0.09 0.08 0.06 0.01 -0.05 0.15 0.12 0.02 0.05 -0.00 -0.09 -0.11 -0.12 0.10 -0.03 -0.01 -0.12 -0.14 -0.03 -0.08 0.22 0.06 0.04 -0.16 -0.01 0.00 -0.10 -0.20 -0.01 -0.16 -0.16 0.06 -0.02 0.20 -0.10 -0.05 0.15 -0.09 -0.06 0.17 -0.03 0.01 0.20 -0.09 -0.01 -0.02 0.13 0.17 -0.03 0.11 0.18 -0.01 -0.11 0.06 -0.10 0.08 0.07 -0.01 -0.09 -0.16 0.02 -0.07 0.20 0.03 0.03 -0.13 -0.18 0.04 -0.11 0.22 -0.10 -0.05 0.21 -0.04 0.04 -0.08 0.16 0.18 0.04 -0.02 -0.00 0.04 0.02 -0.10 0.10 -0.09 -0.01 -0.00 0.02 0.06 0.05 -0.03 0.01 -0.11 0.06 0.07 0.11 -0.14 0.01 -0.06 0.26 -0.01 0.05 -0.05 -0.02 -0.10 -0.00 0.07 0.00 -0.10 0.00 0.11 -0.09 0.01 0.13 0.10 -0.13 0.16 0.22 -0.07 -0.13 -0.10 0.15 -0.14 -0.13 0.08 -0.17 -0.08 0.13 -0.14 -0.16 0.08 -0.06 0.31 -0.03 -0.08 0.21 0.01 0.07 -0.09 -0.03 0.02 -0.11 0.02 0.04 -0.02 0.02 -0.09 0.06 0.02 0.02 -0.06 -0.04 0.09 -0.11 0.01 0.11 0.18 -0.12 -0.15 -0.13 0.11 -0.14 -0.09 0.08 -0.06 0.33 -0.02 0.01 -0.09 -0.02 -0.04 0.06 -0.00 0.08 0.20 -0.05 -0.04 0.02 -0.01 -0.19 0.12 0.06 0.15 -0.13 -0.10 0.02 -0.07 0.13 -0.03 0.17 -0.11 0.08 -0.03 0.13 -0.10 -0.16 -0.05 0.03 -0.14 0.16 -0.12 -0.19 -0.05 -0.05 0.11 -0.09 -0.07 0.07 -0.13 -0.17 0.02 -0.03 0.05 -0.17 0.03 0.08 -0.17 0.05 0.13 0.16 0.02 0.08 0.10 0.01 0.06 -0.00 0.10 0.10 0.03 0.10 0.10 -0.14 -0.10 -0.01 -0.16 -0.01 0.02 -0.10 -0.04 0.05 -0.10 0.15 -0.12 -0.17 -0.05 -0.01 0.14 -0.10 -0.12 0.05 -0.08 0.10 -0.16 0.09 0.13 0.16 0.01 0.09 -0.01 0.13 0.05 -0.21 -0.10 0.04 0.02 0.00 -0.07 -0.10 0.03 -0.02 -0.01 0.01 0.22 -0.01 0.03 -0.05 0.17 -0.18 -0.28 -0.04 0.00 0.01 0.07 -0.02 0.06 -0.10 -0.10 -0.10 0.02 -0.02 -0.24 -0.21 -0.05 -0.17 -0.08 -0.08 0.04 -0.07 -0.08 -0.05 0.03 -0.04 -0.03 -0.04 -0.11 -0.21 0.02 0.15 -0.14 0.01 0.13 0.16 0.12 0.15 0.15 0.09 0.15 0.12 -0.05 -0.08 0.13 0.00 -0.04 -0.02 -0.03 -0.03 0.03 -0.04 -0.06 0.00 0.17 -0.06 -0.20 -0.11 -0.05 -0.19 -0.01 -0.05 0.03 0.03 -0.03 0.03 0.01 -0.09 -0.15 0.01 0.19 0.19 0.13 0.15 0.13 -0.07 -0.10 0.00 -0.02 -0.04 0.00 -0.04 0.02 -0.11 -0.10 -0.07 0.05 -0.08 0.01 0.10 -0.04 0.04 -0.08 0.07 -0.03 -0.02 -0.13 0.16 -0.02 -0.05 -0.05 0.01 0.05 0.12 -0.13 -0.07 0.06 -0.03 -0.14 0.11 -0.14 -0.11 -0.06 -0.01 -0.02 -0.07 -0.11 0.15 -0.13 -0.19 0.10 -0.06 0.12 0.16 -0.12 0.26 0.14 -0.09 -0.03 -0.08 -0.16 -0.02 0.01 -0.12 -0.02 0.14 0.09 0.03 0.03 0.05 0.02 0.12 0.12 0.23 0.15 -0.04 -0.06 0.08 0.08 -0.01 -0.15 0.16 -0.18 -0.08 0.00 -0.02 -0.05 -0.07 -0.14 0.13 -0.11 0.17 0.10 -0.12 -0.03 -0.06 -0.12 0.02 0.11 0.11 0.20 0.15 0.10 -0.07 0.01 0.02 -0.03 0.04 0.11 -0.10 0.05 0.05 -0.10 0.01 0.01 -0.07 -0.01 0.13 -0.18 0.13 -0.02 -0.03 -0.05 -0.12 -0.08 0.08 0.06 -0.08 0.03 -0.11 -0.17 0.04 -0.03 -0.11 0.00 -0.05 0.02 -0.10 -0.21 0.19 -0.18 0.05 0.37 -0.14 -0.14 0.13 0.04 0.11 0.15 0.01 0.05 -0.04 0.03 -0.06 -0.05 0.01 -0.06 0.07 -0.10 -0.02 -0.01 0.05 -0.03 0.05 0.01 0.12 0.27 -0.01 -0.01 -0.06 -0.02 0.03 -0.14 0.10 -0.02 -0.07 0.02 -0.12 -0.02 -0.08 -0.18 0.31 -0.17 -0.05 0.10 -0.01 0.05 -0.03 0.03 -0.05 -0.03 0.01 0.03 0.23 0.00 0.10 0.03 0.01 0.01 0.02 -0.02 0.03 0.02 0.00 0.02 0.07 0.00 0.01 0.03 0.02 0.01 -0.07 0.12 -0.04 -0.01 0.03 0.16 -0.02 0.12 0.13 -0.09 -0.05 0.00 -0.10 0.15 -0.07 -0.20 -0.14 0.13 -0.10 0.22 0.30 0.06 -0.04 -0.12 0.10 -0.05 -0.14 0.31 0.12 0.09 0.08 0.06 -0.09 -0.07 -0.10 -0.04 -0.02 -0.08 -0.06 0.03 -0.05 -0.01 0.07 -0.06 -0.02 0.03 -0.13 -0.18 -0.26 -0.04 -0.04 0.04 0.02 0.00 -0.09 0.13 -0.03 -0.16 -0.08 0.03 -0.05 0.09 0.20 0.10 -0.05 -0.14 0.21 0.11 -0.00 -0.06 -0.10 -0.06 0.03 0.00 0.07 -0.15 -0.12 -0.16 0.02 -0.06 0.02 0.03 -0.05 0.01 0.03 -0.06 0.02 -0.00 -0.05 0.01 0.00 -0.05 0.06 0.09 0.31 -0.20 -0.01 0.04 -0.09 0.04 0.10 0.04 -0.04 0.03 0.10 0.09 0.27 -0.08 -0.19 -0.06 0.42 0.03 -0.01 -0.15 -0.04 0.05 -0.26 -0.18 -0.01 -0.09 -0.03 -0.10 0.02 -0.09 -0.06 0.06 0.05 0.03 0.01 0.01 0.03 0.03 -0.05 -0.13 -0.08 0.01 -0.08 0.03 -0.01 0.03 0.08 0.15 -0.04 0.02 0.01 -0.06 0.03 0.08 0.30 -0.12 -0.09 0.01 0.20 0.00 0.03 -0.11 -0.13 0.03 -0.18 -0.08 -0.06 0.01 0.03 0.04 0.03 0.01 -0.09 0.02 0.09 0.01 0.07 -0.01 0.04 -0.00 0.00 0.02 0.05 -0.05 0.02 0.01 0.03 0.03 0.02 -0.02 0.07 -0.00 0.25 -0.08 -0.03 0.14 -0.06 0.07 0.01 -0.01 0.01 -0.18 -0.01 -0.03 0.30 -0.10 0.13 -0.19 0.03 0.09 0.21 -0.14 -0.05 0.08 -0.10 -0.12 0.19 -0.08 -0.21 -0.13 -0.11 -0.20 -0.05 -0.04 -0.01 0.04 0.10 0.02 -0.03 0.08 0.02 -0.06 -0.06 -0.03 -0.15 0.11 0.10 -0.12 0.06 0.06 -0.17 0.06 0.10 0.01 0.06 -0.08 0.27 -0.11 0.06 -0.17 -0.01 0.04 0.14 -0.08 0.02 0.14 -0.11 -0.16 -0.06 -0.04 -0.10 -0.02 0.08 0.02 -0.12 0.04 0.04 -0.18 0.07 0.07 -0.01 -0.01 -0.00 -0.02 -0.04 -0.00 -0.03 -0.01 -0.02 0.01 0.00 0.02 0.15 -0.11 -0.54 -0.09 0.03 0.02 0.17 -0.03 0.02 -0.07 0.03 0.03 0.08 -0.04 -0.02 -0.13 0.09 -0.05 0.05 -0.05 0.05 0.26 -0.16 -0.14 -0.02 0.02 0.01 -0.08 0.03 0.08 0.23 -0.05 0.11 0.02 -0.01 0.11 0.11 0.16 -0.08 -0.03 0.05 -0.15 -0.01 0.01 0.02 -0.01 0.02 -0.05 -0.15 -0.04 0.17 -0.17 -0.02 0.16 0.01 -0.03 -0.09 -0.13 0.06 -0.00 0.07 -0.04 0.01 0.20 -0.08 -0.05 -0.07 0.04 0.04 0.13 0.02 0.06 0.01 0.11 -0.14 -0.02 0.00 0.01 -0.16 -0.03 0.17 -0.03 -0.05 0.00 0.02 -0.00 0.01 -0.07 -0.11 -0.00 -0.06 -0.05 -0.00 -0.33 0.13 0.73 -0.05 0.01 0.02 0.20 -0.02 0.07 -0.02 -0.01 -0.02 -0.01 0.09 0.02 -0.04 -0.02 -0.00 0.02 0.08 -0.10 0.13 0.04 0.17 -0.06 0.05 0.00 -0.05 0.01 -0.05 -0.01 0.04 -0.00 0.04 0.03 -0.02 0.07 0.10 0.01 -0.00 0.03 -0.03 -0.02 0.01 -0.00 -0.03 0.02 -0.01 0.24 0.00 -0.09 0.03 0.03 0.03 -0.03 -0.02 -0.07 -0.03 0.00 0.01 -0.02 0.09 -0.00 0.18 0.00 0.12 -0.05 0.01 -0.00 0.01 0.02 0.00 0.01 0.07 -0.03 -0.02 0.00 -0.01 0.09 0.00 -0.07 0.05 0.00 -0.01 0.08 0.03 -0.00 0.05 -0.04 0.00 0.02 -0.00 -0.03 -0.23 0.18 0.83 -0.02 0.01 -0.00 -0.07 -0.03 -0.03 0.01 -0.00 0.00 -0.01 0.05 0.03 -0.01 -0.03 0.01 0.00 -0.01 -0.15 -0.00 -0.02 -0.15 -0.05 0.03 0.04 -0.02 -0.01 -0.03 0.06 -0.04 0.09 -0.01 -0.05 0.08 -0.03 -0.02 -0.06 -0.03 -0.03 -0.07 0.03 0.03 0.01 0.05 -0.02 -0.03 -0.19 -0.00 0.09 -0.09 -0.01 0.02 0.04 0.03 0.01 -0.00 -0.01 0.00 -0.05 0.04 -0.03 -0.08 -0.01 -0.09 -0.02 -0.01 0.02 0.03 -0.03 0.07 -0.01 -0.02 -0.06 0.04 0.00 -0.00 -0.12 0.01 0.08 0.01 0.06 -0.00 -0.03 0.05 -0.02 -0.01 0.03 0.00 0.01 0.05 -0.01 -0.17 0.16 0.47 -0.05 -0.17 0.14 -0.09 -0.05 0.03 -0.05 -0.03 0.01 0.16 -0.07 0.13 -0.12 -0.01 -0.02 0.22 0.10 0.25 -0.04 -0.16 -0.05 0.13 -0.02 -0.35 -0.01 -0.04 -0.13 0.04 -0.00 -0.06 0.01 0.02 -0.04 0.03 0.07 0.01 0.03 0.07 0.03 -0.04 -0.10 -0.03 -0.07 0.02 0.02 -0.09 -0.06 0.01 0.00 -0.05 -0.05 -0.02 0.08 0.03 -0.13 -0.09 0.04 0.26 -0.02 0.17 -0.07 -0.08 0.01 -0.01 -0.04 -0.24 0.03 0.02 -0.05 0.03 0.07 0.03 -0.06 -0.04 0.02 -0.00 -0.06 0.00 -0.04 -0.00 0.01 -0.02 0.01 0.02 -0.04 0.02 0.00 -0.03 -0.00 0.01 0.04 -0.05 -0.27 0.01 -0.09 0.05 0.08 0.11 -0.01 0.04 -0.01 0.07 -0.00 0.05 -0.01 0.04 -0.18 0.07 0.04 0.19 0.16 -0.00 0.34 0.11 0.08 0.03 -0.19 -0.02 -0.04 -0.10 -0.09 0.12 0.32 0.01 -0.03 0.12 -0.04 -0.13 -0.15 -0.18 -0.20 -0.21 0.06 -0.04 0.00 0.12 -0.12 -0.05 0.12 0.08 -0.03 -0.01 0.11 0.03 -0.03 -0.00 -0.03 0.04 -0.12 -0.01 0.08 0.09 0.07 0.06 0.14 -0.03 0.02 -0.02 -0.13 -0.07 -0.04 0.24 -0.08 -0.15 -0.19 0.09 -0.04 0.04 -0.00 0.11 -0.02 -0.02 -0.01 -0.01 0.01 -0.01 0.03 -0.02 -0.03 -0.00 -0.04 -0.00 0.02 -0.09 0.03 0.10 -0.07 -0.07 0.07 0.17 0.15 -0.09 0.04 -0.02 -0.01 -0.00 0.05 -0.02 -0.11 0.00 -0.07 0.04 0.11 -0.04 0.17 0.42 -0.10 0.01 0.03 -0.03 0.03 0.02 -0.06 0.05 -0.08 -0.25 -0.01 0.04 -0.08 -0.07 -0.27 0.10 0.11 0.01 0.27 -0.00 0.02 -0.01 0.02 -0.08 0.05 -0.00 0.05 0.13 -0.08 -0.06 0.25 -0.00 -0.01 -0.10 -0.10 -0.05 0.01 0.02 0.06 0.01 0.12 0.25 -0.16 0.02 0.01 -0.03 0.05 0.04 -0.18 -0.03 -0.20 0.24 0.04 -0.00 -0.01 -0.06 -0.07 0.14 0.04 -0.06 0.02 0.12 -0.00 0.04 0.09 -0.01 0.01 -0.06 -0.04 -0.02 0.27 -0.21 -0.54 -0.15 -0.03 0.07 -0.07 -0.05 0.00 -0.02 -0.02 -0.02 -0.11 0.30 -0.09 -0.12 -0.14 0.02 -0.10 0.36 0.06 -0.04 -0.15 -0.03 -0.07 0.05 -0.06 -0.07 -0.04 -0.11 0.02 0.00 -0.06 0.06 0.00 -0.03 -0.00 0.05 0.03 0.03 0.04 0.02 -0.00 0.01 -0.01 -0.02 0.04 -0.00 -0.06 -0.01 -0.01 -0.03 -0.01 -0.03 0.05 -0.10 0.05 -0.08 -0.09 0.04 -0.08 0.30 0.01 -0.06 -0.06 0.02 -0.03 -0.01 -0.08 0.05 -0.00 -0.04 0.01 0.05 0.02 -0.02 0.02 -0.01 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.02 0.01 0.01 0.02 -0.00 -0.00 -0.00 0.01 0.00 0.03 -0.01 0.01 0.09 -0.04 -0.01 0.01 -0.06 -0.08 -0.00 -0.01 -0.03 -0.03 0.01 -0.00 0.09 0.03 0.04 -0.00 0.03 -0.03 -0.27 0.41 0.35 -0.02 -0.01 0.01 -0.00 -0.01 -0.01 -0.21 0.13 -0.13 -0.16 0.23 0.05 -0.05 -0.09 -0.26 0.04 0.21 -0.07 -0.00 0.01 -0.01 -0.01 0.01 -0.03 0.25 -0.23 0.05 -0.05 -0.15 0.20 0.01 -0.01 0.00 0.06 -0.02 0.01 -0.02 0.01 0.00 0.00 -0.06 -0.06 -0.01 -0.01 -0.00 -0.10 0.23 0.04 0.01 0.00 -0.07 -0.01 0.01 -0.02 0.03 -0.20 0.07 -0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 0.02 -0.01 -0.01 -0.00 0.00 -0.03 -0.05 0.04 0.02 0.01 -0.05 -0.12 -0.02 0.02 -0.05 0.02 -0.01 0.01 -0.03 -0.00 0.04 -0.01 -0.03 0.04 -0.37 0.49 0.47 -0.01 -0.05 -0.00 -0.01 -0.03 0.00 -0.02 -0.22 -0.15 0.04 -0.08 0.12 -0.08 -0.08 -0.12 0.09 0.14 0.03 0.00 0.04 -0.03 -0.02 0.04 -0.03 0.35 0.00 -0.06 -0.11 0.12 0.17 -0.01 0.01 0.02 -0.03 0.03 0.02 0.01 -0.01 0.01 0.01 -0.05 -0.05 -0.02 -0.04 0.00 0.06 -0.08 0.01 0.04 0.01 0.03 -0.01 0.03 -0.04 -0.03 0.08 -0.02 0.01 -0.01 -0.01 0.02 0.01 -0.05 -0.02 0.01 -0.00 0.04 -0.02 0.01 0.01 -0.02 0.06 -0.00 -0.06 -0.15 0.01 -0.06 -0.08 -0.02 -0.06 0.30 -0.03 0.02 -0.03 -0.01 -0.07 -0.08 0.02 0.05 -0.10 -0.21 0.20 0.25 0.08 0.27 0.01 0.05 0.19 -0.00 -0.09 -0.10 -0.15 0.01 -0.02 0.04 -0.07 0.04 -0.09 -0.13 0.20 0.02 -0.04 -0.29 0.15 0.03 -0.14 0.14 0.20 -0.01 -0.02 -0.09 0.06 0.12 0.00 -0.02 0.03 -0.02 -0.06 -0.14 0.00 0.02 -0.06 0.01 -0.06 -0.02 0.13 0.25 -0.00 -0.01 -0.03 -0.03 -0.12 0.08 0.04 -0.01 -0.21 0.22 -0.03 0.02 -0.00 -0.00 0.01 0.00 0.00 0.00 0.02 0.02 -0.02 -0.00 -0.01 0.00 -0.02 -0.04 0.04 0.05 -0.14 0.12 -0.13 0.01 -0.04 0.01 -0.00 -0.04 0.01 0.02 0.00 -0.08 -0.04 -0.16 0.04 -0.34 -0.14 0.75 0.04 -0.02 -0.03 0.24 -0.06 -0.16 0.01 0.03 0.21 -0.15 0.01 -0.13 0.06 0.02 -0.02 -0.03 -0.00 -0.01 0.01 0.04 0.01 0.03 0.03 0.05 0.03 -0.00 -0.01 -0.01 0.00 0.00 -0.03 0.02 0.00 -0.00 0.03 -0.02 0.01 -0.02 -0.00 0.02 0.01 -0.07 -0.00 -0.00 0.00 -0.02 -0.00 0.02 0.01 0.01 0.00 -0.02 0.01 0.01 0.02 0.01 0.01 -0.00 -0.01 0.00 -0.02 0.01 0.00 -0.02 -0.01 0.04 0.03 0.01 -0.01 -0.03 0.02 0.01 -0.01 0.01 -0.04 -0.01 -0.03 0.06 0.02 -0.07 -0.05 0.19 0.17 0.17 0.03 -0.01 0.04 -0.04 -0.13 -0.14 0.17 0.04 -0.31 -0.03 -0.10 0.03 -0.11 -0.04 0.01 -0.14 -0.20 -0.09 -0.17 -0.03 -0.20 0.02 0.02 -0.04 -0.18 0.12 0.07 -0.12 0.12 0.05 0.23 0.19 0.05 0.37 -0.00 0.02 0.08 -0.01 -0.01 -0.03 0.02 0.06 -0.00 0.01 -0.03 0.01 -0.03 -0.16 0.01 -0.02 0.05 0.02 -0.07 0.01 -0.08 -0.17 0.01 -0.02 0.00 -0.05 -0.20 0.11 0.05 0.28 0.13 0.10 0.00 -0.00 -0.00 0.03 -0.00 -0.02 -0.13 -0.23 0.16 0.33 0.08 -0.04 -0.26 0.12 0.14 -0.17 0.16 0.19 0.03 -0.03 0.01 -0.04 -0.07 -0.01 -0.04 -0.04 0.01 0.11 0.02 -0.01 0.02 0.02 0.03 0.09 -0.08 -0.20 -0.17 0.22 0.21 0.00 0.03 0.01 0.11 0.13 -0.03 0.02 -0.08 -0.01 -0.02 -0.03 0.05 -0.02 -0.05 -0.10 0.03 0.07 -0.02 -0.07 -0.07 0.01 -0.07 -0.02 0.02 -0.15 -0.08 -0.01 0.27 -0.13 -0.28 0.08 0.06 -0.29 0.00 -0.00 0.01 -0.00 -0.02 0.00 -0.05 -0.04 0.01 0.02 0.07 -0.00 0.02 -0.02 0.02 0.04 0.00 -0.01 -0.06 -0.06 0.01 0.01 0.06 -0.03 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.04 -0.01 0.02 0.01 0.04 -0.00 -0.02 0.15 0.06 -0.07 -0.03 -0.07 0.17 -0.28 0.02 -0.03 0.00 -0.09 -0.02 -0.04 0.01 0.11 -0.12 -0.09 0.09 0.17 -0.29 -0.22 0.07 0.07 -0.03 -0.05 0.02 0.01 0.05 0.38 0.16 0.41 -0.06 -0.01 -0.06 0.08 0.09 0.15 -0.12 -0.19 -0.01 0.00 0.03 0.02 0.00 0.02 0.03 0.29 0.10 -0.03 -0.08 0.00 0.28 0.01 -0.04 -0.02 -0.00 -0.02 0.00 -0.00 0.01 -0.02 0.01 -0.00 -0.01 -0.01 -0.01 0.01 -0.03 0.00 -0.04 0.01 0.01 0.00 0.01 0.01 0.01 -0.01 -0.00 0.00 0.01 -0.03 -0.01 -0.07 -0.05 -0.15 -0.06 0.19 0.01 0.08 0.01 0.15 0.08 -0.13 0.48 -0.10 0.08 -0.03 -0.04 0.10 0.06 -0.03 0.05 0.02 -0.05 0.04 -0.01 -0.03 -0.14 0.11 -0.08 0.05 0.14 0.03 -0.05 -0.03 -0.02 -0.00 -0.00 0.06 0.01 -0.11 -0.40 -0.14 -0.43 0.08 0.02 0.05 0.05 -0.05 -0.08 0.14 0.12 0.01 -0.02 0.04 0.01 -0.01 -0.01 -0.03 -0.13 -0.08 0.02 0.02 0.02 -0.16 0.07 -0.18 -0.03 -0.01 0.01 -0.03 -0.00 0.05 -0.01 0.01 0.00 0.01 -0.02 -0.04 0.00 0.03 0.01 0.04 0.01 -0.03 -0.01 -0.01 0.04 0.01 0.00 0.01 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.03 -0.03 0.02 0.01 0.01 0.00 0.00 0.04 -0.03 0.06 0.04 -0.03 0.00 0.07 -0.15 0.23 0.05 -0.05 -0.03 -0.04 -0.00 -0.01 0.00 0.09 -0.10 -0.07 0.02 0.14 0.10 0.45 0.17 0.03 0.02 -0.02 -0.01 -0.01 -0.01 0.37 0.06 0.34 -0.06 -0.02 0.04 -0.13 -0.02 -0.05 -0.11 0.02 0.00 0.04 0.01 -0.00 0.05 0.01 0.01 -0.32 -0.19 0.05 0.16 -0.06 -0.37 0.01 -0.03 0.00 0.00 -0.01 0.04 -0.00 0.01 -0.01 0.01 -0.03 -0.01 -0.00 -0.00 0.00 -0.03 -0.01 -0.04 -0.03 0.04 0.02 0.04 -0.01 -0.02 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.01 0.00 0.03 -0.00 -0.02 0.03 -0.09 0.17 0.19 -0.04 0.07 -0.14 0.10 -0.17 -0.28 0.06 0.01 0.06 -0.03 -0.02 0.17 0.03 -0.10 -0.05 -0.08 -0.30 -0.08 -0.05 0.09 0.04 -0.01 0.03 -0.06 -0.18 -0.04 -0.20 0.05 0.01 -0.02 -0.12 0.13 0.10 -0.07 0.06 0.03 0.11 -0.07 -0.17 0.14 -0.15 -0.17 0.20 0.10 -0.03 -0.10 0.04 0.22 0.01 -0.02 -0.01 0.03 0.08 0.27 -0.01 -0.01 0.02 0.00 -0.02 0.01 0.06 0.08 -0.04 0.03 0.00 0.00 -0.25 0.06 0.00 0.13 -0.17 -0.24 0.00 -0.01 -0.01 0.02 -0.02 0.00 0.01 -0.01 -0.02 -0.02 0.02 0.00 -0.02 -0.01 0.01 -0.05 0.03 -0.05 -0.26 0.24 -0.04 -0.02 0.04 -0.01 0.03 0.00 -0.00 0.30 0.11 0.12 -0.10 -0.33 0.05 0.04 -0.39 -0.05 -0.08 0.08 0.09 -0.15 0.08 0.09 -0.01 -0.03 -0.18 -0.08 0.39 0.18 0.28 0.07 -0.17 0.02 0.03 0.07 -0.10 -0.13 -0.01 -0.01 -0.02 -0.02 -0.02 0.03 0.04 -0.04 -0.03 0.02 -0.12 0.10 -0.01 0.01 0.02 0.01 0.03 0.00 -0.01 0.01 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.01 -0.01 -0.02 0.02 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.02 0.01 -0.04 -0.00 -0.01 0.02 0.01 0.02 0.01 0.01 -0.01 0.06 -0.03 0.05 -0.01 0.01 0.02 0.13 -0.37 0.27 0.00 -0.00 -0.00 -0.05 -0.01 -0.04 -0.01 -0.02 0.01 0.01 0.08 -0.04 0.42 0.23 -0.19 0.02 -0.03 -0.02 0.01 0.01 0.05 -0.01 0.16 0.11 0.06 -0.00 -0.14 -0.20 -0.06 -0.05 -0.04 -0.01 -0.01 0.01 -0.02 -0.00 0.01 0.04 0.00 0.21 0.33 -0.05 -0.17 0.07 0.42 0.02 -0.03 -0.02 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.05 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.02 0.02 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.04 0.02 0.01 -0.04 0.05 0.02 0.05 -0.02 0.03 0.04 -0.01 -0.03 0.05 -0.05 0.05 -0.02 0.03 0.10 -0.02 0.06 -0.08 0.00 0.04 -0.01 -0.21 -0.09 -0.17 -0.02 -0.09 0.09 0.06 0.36 -0.15 -0.14 0.03 0.11 0.15 -0.20 -0.08 0.02 0.05 0.30 -0.23 0.32 0.02 0.34 0.08 -0.10 0.05 0.04 0.06 -0.05 -0.09 -0.00 -0.02 -0.01 -0.04 -0.01 -0.02 0.00 -0.16 -0.20 0.04 -0.18 0.21 -0.22 -0.01 -0.04 -0.04 -0.00 0.02 -0.00 -0.01 -0.02 0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.03 -0.01 0.00 0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.01 0.02 -0.02 -0.10 0.12 0.02 0.10 -0.15 0.07 0.12 0.27 -0.05 -0.24 -0.02 -0.37 0.18 -0.27 0.05 -0.05 -0.01 -0.07 0.08 0.08 0.02 -0.00 0.00 0.17 0.06 -0.05 0.02 0.12 -0.11 0.03 -0.15 -0.08 0.04 -0.10 -0.09 0.11 -0.17 -0.06 0.06 0.05 0.22 0.21 -0.25 0.01 -0.16 -0.01 0.21 0.04 -0.02 -0.09 0.02 0.13 -0.00 -0.02 0.03 -0.01 0.00 -0.03 0.01 0.13 -0.10 -0.01 -0.14 0.13 0.03 -0.00 0.12 -0.17 -0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.02 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.00 -0.00 0.01 0.01 0.00 0.02 -0.01 -0.00 0.06 0.13 0.05 -0.19 -0.02 -0.03 -0.05 -0.13 0.20 -0.02 0.11 -0.19 0.47 -0.10 0.16 -0.11 0.08 -0.06 -0.09 0.22 -0.07 0.01 -0.01 0.01 0.21 0.13 0.05 -0.04 -0.11 -0.03 0.02 -0.27 -0.07 -0.19 -0.15 0.05 -0.06 0.01 0.04 -0.14 -0.10 0.10 0.12 -0.18 -0.03 -0.18 -0.03 0.07 0.12 0.05 0.05 0.01 -0.01 0.00 0.02 -0.02 -0.01 -0.01 0.01 0.02 0.12 -0.00 -0.02 0.16 -0.15 0.03 0.22 -0.08 -0.02 0.01 -0.02 0.00 -0.01 0.05 0.00 0.02 0.01 -0.01 0.02 0.01 -0.02 0.00 0.02 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.01 -0.01 0.02 -0.01 -0.08 0.02 0.01 -0.07 0.10 0.07 0.09 -0.03 -0.03 0.08 -0.01 -0.00 0.00 -0.10 0.03 -0.05 0.05 -0.11 0.01 -0.04 -0.01 0.00 -0.05 -0.00 0.12 0.05 0.17 -0.02 -0.01 -0.07 -0.03 -0.28 0.11 0.09 -0.11 -0.11 -0.25 0.27 0.15 -0.03 -0.05 -0.40 0.20 -0.19 0.05 -0.04 0.02 0.26 0.00 -0.06 -0.13 0.02 0.15 -0.01 0.01 0.01 0.03 -0.01 0.01 0.02 0.09 -0.24 0.00 -0.25 0.28 -0.10 -0.06 -0.09 -0.05 0.00 -0.01 0.01 0.02 0.02 -0.01 -0.02 0.01 0.01 0.01 -0.00 0.00 -0.02 0.01 -0.01 0.00 -0.01 -0.00 -0.01 0.00 0.01 0.02 -0.00 0.00 0.02 -0.00 -0.00 0.02 -0.04 -0.00 -0.03 0.01 -0.05 -0.02 0.03 0.01 0.01 0.01 0.03 -0.17 0.15 0.05 0.01 -0.02 0.03 0.08 0.01 -0.01 0.10 0.05 -0.09 -0.08 -0.19 -0.07 0.07 -0.05 -0.17 0.11 -0.11 -0.13 0.16 -0.29 -0.08 0.06 0.07 0.36 0.23 -0.16 0.09 -0.01 0.04 0.28 0.05 -0.08 -0.22 -0.05 0.23 -0.01 -0.06 0.01 -0.05 -0.02 -0.04 0.07 0.19 -0.27 -0.01 -0.24 0.25 -0.06 0.02 0.00 0.03 0.02 -0.00 0.00 -0.01 0.01 0.02 -0.01 0.02 0.01 -0.00 0.01 -0.01 -0.02 0.01 -0.02 -0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.04 -0.00 0.01 0.01 -0.06 -0.02 -0.03 -0.00 0.02 -0.05 0.02 -0.01 0.05 0.04 -0.01 0.25 -0.22 -0.02 -0.03 0.04 0.07 -0.05 -0.02 0.00 -0.15 -0.07 0.05 0.10 0.30 -0.00 -0.08 0.13 0.17 0.06 -0.04 -0.07 -0.09 0.22 0.04 -0.03 -0.05 -0.28 -0.11 0.09 -0.01 0.24 0.06 0.10 0.00 0.00 0.01 0.00 -0.01 0.00 0.03 0.01 0.05 0.01 0.01 -0.03 0.14 -0.28 0.01 -0.40 0.40 -0.07 0.06 0.05 0.01 -0.02 0.00 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.00 0.00 -0.01 0.02 -0.01 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 0.01 -0.01 -0.00 0.01 -0.01 0.01 0.01 -0.00 0.01 -0.04 0.01 0.00 0.01 -0.03 -0.01 0.01 0.20 -0.19 -0.14 0.03 -0.05 -0.02 -0.12 -0.03 0.02 0.25 0.13 0.15 0.12 0.29 0.04 0.04 -0.38 -0.12 0.00 0.05 0.02 0.19 -0.03 -0.13 -0.28 -0.18 0.42 -0.08 0.01 -0.06 0.02 -0.00 -0.03 -0.12 0.04 0.18 0.09 -0.19 0.02 0.14 -0.06 0.05 0.03 0.09 -0.11 -0.03 -0.04 0.01 -0.09 0.10 -0.05 -0.00 -0.02 -0.00 -0.02 -0.01 0.01 -0.02 0.04 0.00 0.00 -0.00 -0.00 0.02 0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.01 0.01 -0.00 -0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 -0.02 0.21 -0.20 0.03 -0.00 0.01 -0.00 0.05 0.02 -0.00 0.18 0.10 0.03 0.07 0.28 -0.09 -0.02 -0.27 0.02 -0.02 0.02 0.03 -0.04 -0.33 0.05 0.47 0.34 -0.07 -0.12 0.11 -0.01 0.08 -0.00 -0.10 0.17 0.01 -0.11 -0.08 0.13 -0.01 -0.24 0.15 -0.03 -0.02 -0.20 0.08 -0.08 0.10 0.00 -0.01 -0.00 0.02 0.01 -0.01 0.01 -0.02 -0.01 0.00 -0.01 0.03 -0.00 -0.00 -0.00 0.00 -0.03 -0.00 -0.01 0.00 -0.02 0.01 -0.01 0.01 0.01 0.03 -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 0.07 -0.06 -0.05 -0.05 0.14 -0.06 -0.03 -0.04 -0.01 -0.02 -0.01 0.08 0.03 0.08 0.02 0.00 -0.02 -0.01 -0.07 -0.17 -0.01 0.04 0.13 -0.04 -0.24 -0.17 0.10 -0.01 0.23 0.17 0.15 0.00 -0.11 -0.02 -0.23 -0.51 0.01 0.54 -0.01 0.08 -0.01 0.03 -0.00 0.02 0.01 -0.11 0.18 -0.00 0.07 -0.09 0.05 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 0.02 0.02 -0.00 -0.00 -0.01 -0.04 0.00 -0.00 -0.01 0.02 -0.00 0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 0.01 -0.00 -0.01 0.00 0.01 0.00 -0.03 -0.00 0.03 0.05 -0.06 0.27 -0.20 0.34 0.38 0.17 0.12 -0.03 0.01 0.00 -0.03 -0.04 0.02 -0.17 -0.06 -0.02 0.13 0.03 0.13 0.04 -0.20 -0.08 0.16 -0.26 -0.17 0.16 -0.03 -0.08 -0.07 -0.04 -0.01 0.00 0.31 0.08 0.02 -0.20 -0.03 -0.03 -0.01 -0.10 -0.20 -0.04 -0.02 0.15 -0.11 0.17 -0.00 -0.12 0.09 0.10 -0.02 -0.01 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.03 -0.02 0.02 0.01 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.02 -0.01 -0.01 -0.00 0.01 0.01 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.01 0.01 0.03 0.11 -0.11 0.37 0.17 -0.29 -0.31 0.06 0.26 0.00 0.05 0.03 -0.10 0.02 0.01 0.05 -0.08 -0.04 0.19 -0.01 -0.10 -0.04 -0.35 -0.20 0.27 -0.12 -0.07 0.09 -0.02 0.05 0.02 0.04 0.01 0.00 -0.22 -0.07 -0.04 0.02 -0.00 -0.00 0.01 -0.17 -0.26 0.01 0.03 -0.00 0.10 -0.15 0.00 0.11 -0.09 -0.08 0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.02 -0.00 0.02 0.02 0.01 0.02 -0.02 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.01 0.01 -0.02 0.01 0.01 0.02 -0.01 0.12 -0.08 0.06 0.02 -0.02 -0.00 -0.12 -0.04 -0.10 0.02 0.11 0.06 0.04 -0.04 0.04 0.04 0.07 -0.08 -0.21 -0.01 0.03 0.01 0.01 0.00 -0.21 -0.02 -0.06 -0.01 -0.02 0.13 0.03 -0.15 0.01 0.12 -0.03 0.01 0.02 0.01 0.00 -0.07 0.12 -0.15 0.01 -0.16 -0.05 -0.04 -0.02 0.01 0.02 0.18 0.06 0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.05 -0.51 0.45 0.03 -0.30 0.28 0.01 0.15 0.05 0.02 0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.01 0.05 -0.03 -0.01 -0.01 -0.01 -0.03 0.02 -0.02 -0.00 0.01 -0.00 0.03 0.01 0.04 -0.01 -0.05 -0.01 -0.00 0.02 -0.02 0.01 -0.08 0.14 0.12 -0.26 0.24 0.06 0.04 0.02 -0.08 0.11 -0.11 0.51 -0.01 -0.02 0.04 -0.02 0.03 0.03 -0.10 -0.11 0.08 0.06 0.05 -0.01 0.19 -0.01 0.16 -0.10 -0.03 -0.02 -0.00 0.03 0.07 0.47 0.10 0.07 -0.00 -0.03 -0.06 0.04 -0.15 -0.30 -0.11 0.12 0.00 -0.13 0.12 0.05 -0.03 -0.01 -0.00 -0.00 -0.00 -0.02 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.01 -0.00 -0.02 -0.00 -0.02 -0.02 0.00 -0.01 0.01 -0.00 0.01 0.02 -0.01 -0.01 0.02 0.01 0.05 -0.05 0.06 0.02 -0.00 -0.01 -0.08 -0.01 -0.08 0.02 0.07 0.02 0.02 0.06 -0.06 0.04 -0.15 0.23 0.36 -0.13 0.12 0.02 0.01 0.01 -0.05 0.08 -0.04 0.33 -0.01 0.02 0.01 0.15 0.04 -0.09 0.05 0.02 -0.04 0.00 -0.00 -0.01 -0.01 0.15 0.07 0.07 0.02 -0.01 0.17 0.04 -0.01 0.01 0.02 0.01 -0.01 0.01 -0.01 0.01 -0.10 -0.09 0.43 -0.36 -0.03 0.29 -0.28 0.02 0.06 0.02 0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 0.00 -0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.04 0.03 0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.04 -0.01 -0.03 0.02 -0.02 0.31 0.08 -0.15 -0.10 0.02 0.17 -0.02 -0.27 -0.12 0.75 -0.01 -0.13 0.13 -0.00 -0.06 -0.02 0.00 0.04 0.01 0.18 0.09 -0.13 0.03 0.02 0.06 0.05 -0.04 0.02 -0.04 -0.00 0.02 0.21 0.06 0.02 -0.02 0.02 -0.00 -0.06 -0.00 -0.07 -0.02 -0.11 0.01 -0.04 0.04 0.00 -0.03 0.03 -0.00 0.01 0.00 -0.01 0.00 0.01 -0.02 0.00 0.02 -0.04 -0.01 0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.05 0.01 -0.01 0.01 0.00 0.00 -0.00 0.01 0.01 0.03 -0.01 -0.12 0.01 -0.03 0.10 -0.10 0.60 -0.04 0.08 0.03 0.07 0.14 -0.03 0.21 0.10 -0.28 -0.02 -0.06 -0.01 -0.01 -0.11 -0.02 -0.02 -0.04 -0.00 0.37 0.31 -0.29 0.08 0.04 -0.19 0.01 -0.02 -0.00 -0.02 -0.00 0.00 -0.16 -0.06 -0.02 -0.02 -0.02 -0.00 0.05 -0.06 0.01 0.00 0.11 0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.01 0.01 0.01 0.01 -0.03 -0.02 0.00 0.00 0.01 -0.00 -0.00 -0.02 -0.01 0.04 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.02 -0.02 -0.01 0.00 -0.00 -0.00 -0.02 -0.00 0.05 0.01 -0.02 -0.01 -0.00 0.01 0.00 0.01 0.03 -0.01 -0.06 0.00 0.00 0.04 -0.04 -0.08 0.16 -0.34 -0.21 -0.07 0.02 -0.01 0.13 0.06 -0.30 0.08 -0.01 0.31 0.00 0.01 -0.00 0.03 0.09 0.01 0.04 0.17 -0.04 -0.16 -0.13 -0.03 0.03 -0.03 -0.01 -0.01 -0.00 0.04 0.57 0.14 -0.02 -0.30 0.04 -0.04 -0.05 0.08 0.04 -0.04 -0.19 0.05 -0.02 0.02 0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.02 0.01 0.01 0.02 -0.01 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.03 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.05 -0.01 0.02 -0.04 0.04 0.15 0.06 -0.14 -0.03 0.08 -0.05 0.00 0.05 0.02 -0.10 -0.12 0.04 -0.48 -0.00 -0.01 0.00 0.05 0.08 -0.01 0.04 0.10 -0.04 -0.09 -0.07 -0.00 -0.04 0.13 0.07 0.07 0.01 -0.07 0.30 0.15 0.13 0.61 0.15 0.09 -0.05 0.05 0.03 -0.03 -0.19 -0.11 0.08 -0.07 -0.00 0.04 -0.04 0.00 -0.01 -0.00 -0.00 0.02 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.02 0.01 -0.04 -0.01 -0.02 -0.02 0.01 0.01 -0.01 0.01 0.00 0.03 -0.03 0.49 0.05 -0.05 -0.06 -0.00 0.00 -0.08 0.03 0.12 -0.09 -0.49 0.02 -0.12 -0.02 0.02 0.02 -0.05 0.15 0.09 0.03 -0.16 -0.01 -0.15 -0.08 0.27 -0.05 -0.04 -0.12 -0.02 0.09 0.04 -0.05 -0.05 -0.00 -0.15 -0.14 0.12 0.08 0.07 -0.00 -0.04 0.08 0.02 -0.12 -0.06 -0.21 -0.18 -0.04 -0.01 0.20 0.00 0.03 -0.06 0.11 0.09 -0.00 -0.02 -0.01 0.07 -0.11 0.00 0.06 -0.04 -0.04 -0.06 -0.06 -0.06 0.00 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.01 -0.00 -0.02 0.01 -0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.01 0.02 -0.00 0.01 0.01 -0.00 -0.01 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.02 0.00 0.01 0.06 -0.05 0.37 -0.01 0.01 0.00 -0.03 -0.49 -0.03 0.01 0.00 0.00 0.01 -0.11 0.16 -0.03 -0.02 0.06 -0.00 -0.00 0.00 -0.16 -0.08 0.12 -0.12 -0.08 0.11 0.03 -0.02 0.01 -0.03 -0.01 -0.00 -0.10 -0.01 0.03 0.03 -0.04 0.00 -0.16 0.42 0.52 -0.02 -0.08 0.06 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 0.00 0.00 -0.00 0.03 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 -0.03 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.09 0.20 0.10 0.08 -0.07 -0.04 0.01 -0.01 -0.01 -0.01 -0.07 0.01 0.81 -0.12 0.27 0.02 -0.02 0.13 -0.04 0.09 0.05 -0.04 0.06 0.00 0.06 0.04 -0.06 0.02 -0.01 0.07 0.01 -0.15 -0.02 -0.04 -0.02 0.02 0.06 0.06 -0.05 0.07 0.05 -0.07 0.03 -0.05 -0.01 0.09 0.04 0.13 -0.10 -0.03 0.00 -0.08 -0.03 -0.01 -0.02 0.03 0.05 0.01 0.03 -0.01 -0.08 0.07 0.00 -0.01 -0.01 0.02 -0.08 0.04 -0.04 -0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -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 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.06 0.04 0.02 -0.05 -0.01 0.19 -0.28 -0.05 -0.00 0.00 0.03 0.05 -0.01 0.22 -0.00 -0.02 0.01 0.02 0.05 0.01 -0.05 -0.12 0.03 0.14 0.11 -0.02 0.04 0.02 0.05 0.11 0.05 0.13 0.26 0.09 0.07 0.22 0.11 0.03 0.31 -0.21 0.02 0.01 0.61 0.27 -0.00 0.04 -0.01 0.03 -0.04 0.03 0.00 -0.00 -0.00 -0.02 0.01 -0.02 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 0.00 -0.00 -0.01 -0.00 -0.01 -0.03 -0.03 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.14 0.02 -0.04 0.02 -0.01 0.01 -0.01 0.01 0.01 -0.09 0.04 0.02 -0.01 -0.01 0.02 -0.02 0.01 -0.08 -0.00 0.02 0.01 -0.01 0.01 0.02 -0.02 -0.01 0.01 -0.01 -0.01 0.01 0.04 -0.06 -0.01 0.54 0.24 0.65 -0.07 0.02 0.10 -0.01 -0.04 -0.00 -0.04 0.04 0.03 0.00 -0.11 -0.13 -0.10 0.24 -0.02 0.13 -0.18 0.10 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 -0.03 0.01 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.02 -0.03 -0.20 -0.01 0.03 0.02 0.46 0.01 -0.09 0.01 0.00 -0.03 0.07 0.03 0.25 0.01 -0.00 -0.02 -0.01 -0.01 0.00 0.09 0.13 -0.06 -0.11 -0.09 0.00 0.02 0.00 0.02 0.04 0.02 0.06 -0.22 -0.01 0.08 0.25 -0.03 0.02 -0.37 0.12 -0.25 -0.11 -0.16 0.49 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.03 -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 0.01 -0.03 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.79 0.16 0.00 -0.11 0.05 0.03 -0.04 -0.01 -0.00 -0.05 -0.07 0.03 0.09 -0.16 0.04 -0.01 -0.01 0.05 0.07 -0.11 -0.10 -0.07 0.03 0.01 0.09 -0.00 -0.20 0.04 0.05 0.08 -0.01 -0.00 -0.01 -0.09 -0.07 0.02 0.05 -0.07 -0.03 0.02 0.02 -0.08 0.04 -0.06 -0.00 -0.03 0.00 -0.02 -0.01 0.00 0.00 -0.05 0.02 -0.01 -0.01 0.02 0.07 0.00 0.09 0.01 0.00 0.11 -0.00 -0.11 0.12 -0.03 -0.31 -0.08 -0.07 0.00 -0.00 -0.01 -0.01 0.01 0.01 0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.01 0.00 -0.04 0.32 -0.04 0.02 -0.05 -0.01 0.00 -0.02 -0.00 -0.00 -0.07 0.02 -0.87 0.10 -0.28 -0.02 0.01 0.04 -0.02 0.03 0.03 -0.01 0.06 0.00 0.04 -0.00 -0.02 0.02 0.02 0.05 -0.01 0.03 0.01 -0.02 -0.01 0.01 0.01 0.03 -0.01 0.03 0.01 -0.02 0.02 -0.02 -0.00 -0.05 -0.02 -0.06 -0.01 -0.01 -0.01 -0.02 -0.00 -0.00 -0.03 0.03 0.04 0.01 0.06 0.04 -0.04 -0.02 0.01 -0.05 0.04 0.00 0.06 -0.08 0.03 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 -0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.02 0.00 0.01 -0.04 0.04 -0.07 -0.00 -0.00 -0.01 -0.20 0.58 0.04 -0.00 -0.00 0.00 -0.01 0.04 -0.11 -0.00 0.02 0.00 0.02 0.02 -0.00 -0.04 0.01 0.03 -0.06 -0.04 0.04 -0.01 0.02 0.01 0.00 0.00 -0.00 0.06 0.03 0.03 0.06 0.06 0.01 -0.27 0.33 0.30 0.04 0.48 0.24 0.01 -0.01 -0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.06 -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 0.04 -0.01 0.01 -0.38 0.29 0.17 0.02 -0.04 0.06 0.01 -0.02 -0.04 0.37 0.11 0.20 0.23 0.45 0.09 -0.03 0.34 0.05 -0.05 -0.04 0.01 -0.03 0.06 0.01 0.04 0.03 0.06 -0.12 0.20 0.03 -0.18 -0.06 0.22 -0.02 0.01 0.02 -0.01 0.02 -0.00 0.05 -0.02 0.02 -0.02 -0.04 0.02 -0.04 -0.02 0.00 -0.01 -0.00 0.05 -0.00 -0.00 -0.00 0.01 -0.04 -0.02 -0.02 -0.03 -0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.07 -0.05 -0.03 0.19 -0.38 0.57 -0.02 0.01 0.01 -0.10 -0.03 -0.05 -0.04 -0.09 -0.03 0.01 -0.09 -0.01 -0.47 -0.35 0.12 0.02 -0.04 -0.00 -0.02 -0.02 -0.03 -0.06 0.11 0.02 -0.11 -0.03 0.10 -0.02 0.04 0.09 -0.04 0.11 -0.01 -0.01 0.01 0.00 0.00 0.01 0.01 -0.07 -0.08 0.01 -0.00 -0.02 0.11 0.00 0.00 0.00 -0.00 0.01 0.00 0.01 0.01 0.00 0.02 0.05 -0.04 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 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 0.04 -0.01 0.01 0.13 -0.10 -0.07 0.05 -0.09 0.15 -0.00 0.01 0.01 0.46 0.15 0.21 -0.07 -0.14 -0.02 -0.04 0.39 0.07 -0.12 -0.09 0.03 -0.07 0.14 0.02 0.08 0.06 0.13 0.19 -0.33 -0.04 0.33 0.09 -0.35 0.03 -0.01 -0.06 0.02 -0.05 0.01 -0.01 -0.00 -0.01 0.00 0.02 0.00 0.06 0.03 -0.01 0.02 -0.00 -0.06 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.02 -0.03 -0.02 0.00 0.01 -0.01 -0.00 -0.01 -0.01 -0.03 0.02 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.31 0.24 0.15 0.04 -0.08 0.12 -0.00 0.01 -0.03 -0.26 -0.09 -0.10 0.19 0.37 0.08 0.02 -0.21 -0.04 -0.09 -0.07 0.02 0.07 -0.16 -0.02 -0.08 -0.06 -0.13 0.17 -0.30 -0.04 0.34 0.09 -0.32 0.05 -0.04 -0.14 0.05 -0.14 0.02 0.06 0.00 0.05 -0.03 -0.03 0.05 0.05 0.02 -0.01 0.02 -0.01 -0.05 0.00 0.00 0.00 0.01 -0.03 -0.01 0.01 0.02 0.01 0.00 0.01 -0.01 0.00 0.01 0.01 -0.03 0.01 0.02 -0.01 0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.02 0.00 -0.00 -0.06 0.06 0.03 -0.01 -0.03 -0.01 -0.03 -0.01 -0.02 0.00 0.00 -0.03 -0.00 0.01 0.00 -0.00 -0.07 0.15 0.03 0.08 0.06 0.13 0.01 -0.02 -0.01 0.03 0.02 0.02 0.10 -0.10 -0.32 0.12 -0.34 0.04 0.02 0.00 0.03 -0.01 0.01 -0.02 -0.39 -0.43 0.06 -0.02 -0.10 0.56 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.02 0.02 -0.00 -0.00 0.00 0.02 0.03 -0.04 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.06 0.04 0.01 0.01 -0.02 0.07 0.08 0.05 -0.03 -0.21 -0.07 -0.15 0.03 0.06 0.02 0.01 -0.16 -0.02 -0.04 -0.03 0.01 -0.26 0.56 0.10 0.28 0.22 0.48 -0.01 0.02 0.00 -0.01 -0.01 0.03 0.01 -0.01 -0.05 0.02 -0.05 0.01 0.05 -0.03 0.05 -0.01 -0.03 -0.02 0.15 0.18 -0.02 0.01 0.03 -0.22 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.05 -0.03 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 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.06 0.05 0.04 -0.02 0.05 -0.08 -0.06 -0.04 0.01 -0.06 -0.02 -0.04 0.04 0.08 0.01 0.00 -0.05 -0.01 0.06 0.06 -0.01 -0.06 0.14 0.02 0.07 0.05 0.12 0.08 -0.13 -0.01 0.13 0.03 -0.21 -0.17 0.15 0.50 -0.20 0.53 -0.07 -0.01 -0.02 -0.05 0.02 -0.04 0.02 -0.17 -0.26 0.03 -0.01 -0.05 0.28 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.01 0.02 -0.04 -0.02 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 -0.00 0.00 0.00 -0.00 0.00 0.05 -0.04 -0.06 -0.01 0.02 -0.01 -0.01 0.29 -0.09 0.02 0.01 0.01 -0.03 -0.06 -0.03 -0.00 0.02 0.00 0.01 0.01 -0.00 -0.02 -0.10 0.02 0.03 0.04 -0.03 -0.00 0.01 0.00 -0.01 -0.00 0.01 -0.09 0.01 0.05 0.05 0.01 0.00 0.56 -0.10 0.39 -0.20 -0.41 0.42 -0.01 -0.01 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.10 -0.00 -0.00 -0.00 0.72 0.24 -0.12 0.02 0.01 0.01 0.02 0.02 0.09 -0.00 0.02 0.00 0.00 0.00 0.00 -0.00 -0.09 0.01 -0.02 -0.01 -0.04 0.01 -0.01 -0.00 0.01 -0.00 -0.02 0.02 0.02 0.05 -0.10 0.08 -0.02 0.07 0.08 0.32 0.07 0.04 -0.49 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.05 0.03 -0.01 -0.00 0.01 0.17 -0.02 0.87 -0.00 0.01 0.01 -0.03 0.05 0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.01 -0.02 0.01 0.03 -0.01 -0.04 -0.02 -0.11 0.09 0.39 -0.09 0.12 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 0.01 -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 -0.01 -0.02 -0.01 -0.02 -0.01 0.00 -0.06 0.01 -0.30 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.03 0.01 0.03 -0.01 0.04 -0.00 0.00 0.00 -0.00 0.01 -0.02 0.01 0.03 -0.05 0.01 0.03 -0.01 -0.05 0.25 0.36 -0.22 0.78 -0.10 0.16 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 -0.07 -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 -0.01 -0.00 -0.00 0.07 -0.01 0.33 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.03 0.02 0.03 -0.01 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 0.42 0.62 -0.38 -0.40 0.06 -0.09 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.04 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.01 0.01 -0.04 -0.00 -0.06 0.03 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 -0.04 0.05 -0.29 0.93 -0.07 0.01 -0.03 0.01 -0.03 0.00 0.12 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.07 0.03 0.04 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.06 0.00 0.00 0.00 -0.01 -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 -0.01 0.02 -0.01 0.05 0.07 0.01 -0.03 -0.01 -0.00 -0.00 -0.00 -0.01 -0.35 0.91 0.04 0.01 -0.01 -0.01 0.09 -0.01 0.04 0.00 -0.00 0.00 0.07 0.02 0.09 0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.01 0.04 -0.00 0.00 -0.02 0.01 -0.00 0.00 0.02 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.06 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.03 0.00 -0.05 -0.02 -0.00 0.01 0.00 0.04 0.00 -0.01 0.00 0.24 -0.10 -0.08 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.02 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.03 -0.09 0.01 -0.04 0.15 -0.09 -0.16 0.02 0.92 0.01 0.01 -0.00 0.07 -0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 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 -0.05 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.02 -0.02 -0.00 0.77 0.39 0.04 0.00 0.00 0.00 -0.01 0.03 -0.00 -0.05 0.02 0.02 0.01 -0.00 0.00 -0.08 0.04 -0.10 0.02 0.01 0.02 0.05 -0.07 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.11 0.40 -0.17 0.01 -0.01 -0.01 0.01 0.02 -0.01 0.04 -0.01 0.00 -0.01 -0.00 -0.06 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.03 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.41 -0.46 -0.02 0.07 0.04 0.00 0.01 0.01 0.06 -0.00 0.01 -0.00 0.61 -0.23 -0.18 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.18 0.03 0.25 -0.03 0.04 -0.01 0.01 0.00 -0.01 -0.01 0.05 -0.01 0.03 -0.11 0.05 0.03 -0.00 -0.18 -0.02 -0.03 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.04 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.02 0.00 -0.00 0.00 -0.00 0.01 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 -0.11 -0.13 -0.01 -0.36 -0.18 -0.02 0.00 0.00 0.01 0.01 -0.02 -0.00 -0.14 0.06 0.05 0.00 0.00 0.00 0.03 -0.01 0.03 0.21 0.03 0.29 -0.06 0.08 -0.01 -0.00 -0.00 0.00 -0.01 0.04 -0.00 -0.19 0.69 -0.29 0.02 -0.02 -0.09 -0.01 -0.02 0.01 0.02 -0.00 0.00 0.02 0.01 0.17 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.02 0.00 -0.00 -0.00 0.00 0.00 0.02 0.01 -0.00 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.01 -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 0.00 -0.00 0.00 -0.01 -0.03 -0.00 0.13 0.06 0.01 -0.00 -0.00 -0.00 0.03 -0.08 -0.01 -0.38 0.15 0.12 0.01 0.00 0.01 -0.01 0.00 -0.01 0.45 0.07 0.61 -0.11 0.13 -0.03 -0.01 -0.00 0.01 0.02 -0.08 0.01 0.08 -0.31 0.13 -0.04 0.01 0.20 -0.03 -0.04 0.02 -0.02 0.00 -0.00 -0.01 -0.01 -0.10 0.01 0.01 0.01 -0.00 0.00 -0.00 0.03 -0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.04 -0.00 0.00 -0.00 -0.00 0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.49 0.57 0.04 0.02 0.01 0.00 0.00 -0.00 -0.01 0.05 -0.11 -0.00 0.43 -0.19 -0.14 0.01 0.01 0.01 -0.00 0.00 -0.01 0.20 0.03 0.27 -0.11 0.14 -0.02 0.01 0.00 -0.01 -0.02 0.06 -0.01 -0.02 0.07 -0.03 0.02 -0.01 -0.11 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 0.04 -0.02 -0.02 -0.01 -0.00 0.00 -0.00 -0.06 -0.02 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.00 0.12 0.06 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.02 -0.02 0.06 -0.01 0.04 -0.13 0.05 -0.01 0.01 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.12 0.06 0.89 -0.24 -0.26 -0.09 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.05 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.05 -0.06 -0.00 0.08 0.04 0.01 -0.00 -0.00 0.00 -0.02 0.06 0.00 -0.04 0.02 0.01 -0.00 -0.00 -0.00 -0.02 0.01 -0.02 -0.13 -0.04 -0.19 -0.55 0.78 -0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.02 -0.02 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.02 -0.02 -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 0.04 -0.05 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.01 0.00 0.06 0.03 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 -0.00 -0.00 -0.02 0.02 -0.00 0.01 0.01 -0.01 0.01 -0.02 0.00 0.01 -0.04 0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.00 0.35 0.63 0.67 0.15 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.04 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 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 -0.01 0.00 -0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.57 -0.45 0.68 0.03 -0.05 -0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 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 0.03 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 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 -0.00 -0.00 -0.00 0.10 0.07 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.07 -0.00 0.03 0.51 -0.37 0.76 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.02 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.04 0.02 -0.05 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.04 0.01 -0.01 -0.02 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.08 -0.01 -0.00 0.00 0.00 0.90 -0.01 0.40 -0.04 0.03 -0.06 -0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.06 0.01 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.21 0.97 -0.11 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.00 0.00 0.04 -0.00 0.02 -0.01 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 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.06 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 0.00 0.00 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 11.00931 18.99840 18.99840 18.99840 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 230.09960 3465.09233 3637.35211 4732.10830 0.99816 0.05923 0.01283 -0.05905 0.99816 -0.01381 -0.01363 0.01303 0.99982 asymmetric 1 0.02500 0.02381 0.01830 0.52083 0.49617 0.38138 639242.8 65.07 80.20 94.98 105.89 116.17 127.22 140.21 158.21 163.49 189.52 208.15 210.56 229.92 235.51 249.32 266.66 273.18 300.24 311.00 329.79 350.23 407.92 436.65 454.87 485.73 508.51 510.61 535.15 539.56 552.91 558.85 614.45 648.37 673.03 702.94 723.40 752.97 780.45 784.13 861.04 915.19 938.19 995.86 1011.54 1048.76 1055.95 1078.06 1154.26 1177.98 1192.39 1233.65 1296.36 1383.71 1393.16 1428.08 1446.93 1537.21 1625.67 1697.28 2033.72 2354.73 2363.67 2381.61 2404.83 2442.91 2461.98 2486.52 2604.07 2683.38 3424.73 3732.68 4115.45 4685.73 4877.38 5075.89 5099.98 5155.15 5179.03 5190.14 5242.84 5322.16 5332.77 5417.69 5571.02 5580.95 5584.37 5613.81 0.243475 0.267400 0.268345 0.192453 -1012.752874 -1012.728948 -1012.728004 -1012.803895 167.796 84.433 159.727 0.000 0.000 0.000 0.889 2.981 42.202 0.889 2.981 32.456 166.019 78.471 85.069 1 0.595 1.979 5.016 2 0.596 1.975 4.602 3 0.597 1.970 4.269 4 0.599 1.966 4.055 5 0.600 1.962 3.873 6 0.601 1.957 3.695 7 0.603 1.951 3.505 8 0.606 1.941 3.270 9 0.607 1.938 3.206 10 0.612 1.922 2.921 11 0.616 1.908 2.741 12 0.617 1.907 2.719 13 0.622 1.892 2.552 14 0.623 1.887 2.507 15 0.627 1.875 2.400 16 0.631 1.860 2.274 17 0.633 1.854 2.229 18 0.642 1.827 2.055 19 0.645 1.816 1.991 20 0.652 1.796 1.885 21 0.659 1.774 1.778 22 0.682 1.704 1.512 23 0.695 1.667 1.398 24 0.703 1.643 1.330 25 0.718 1.600 1.223 26 0.730 1.568 1.151 27 0.731 1.565 1.144 28 0.744 1.530 1.072 29 0.746 1.523 1.059 30 0.753 1.504 1.022 31 0.757 1.495 1.006 32 0.789 1.411 0.868 33 0.809 1.359 0.794 34 0.825 1.322 0.744 35 0.844 1.275 0.687 36 0.858 1.244 0.651 37 0.878 1.198 0.602 38 0.898 1.156 0.560 39 0.900 1.151 0.555 40 0.956 1.035 0.452 0.300500e-88 -88.522156 -203.829796 0.294002e+24 23.468351 54.037875 0.775176e+09 8.889400 20.468600 0.100000e+01 0.000000 0.000000 0.137192e+09 8.137328 18.736889 0.276454e+07 6.441623 14.832385 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7271 -0.9308 -0.0894 1.1845 -68.7144 -87.1473 -77.4068 6.6363 9.1794 -7.5413 9.0418 -9.3911 0.3493 6.6363 9.1794 -7.5413 -49.3550 -37.6472 -1.3907 -6.1576 -10.7002 -13.1813 30.8970 -7.7502 -6.7573 -27.7797 -1395.3437 -1449.8377 -735.6111 25.1173 172.2207 86.1866 -33.9943 49.7045 -53.7312 -478.7419 -341.6242 -379.5783 -78.6768 -29.6656 13.1244 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9963485 3.832E-9 1.966E-5 0.2434747 0.2674003 -1012.7289481 -1012.7280039 -1012.8038955 1.1259219,-8.2010648,7.0751429,2.8774777,-2.6802627,8.6373458 C01 [X(B1F3H18O9)] 0.3025234 0.0299818 0.353208 1.614539 -0.023435 0.0305857 -0.0157166 1.8489528 0.1037894 0.1098606 0.1102621 1.9859113 -0.5231693 0.0826216 -0.0790569 0.08859 -1.1019036 -0.0682275 -0.0741375 -0.0490616 -0.5488427 -0.6229943 -0.0824161 0.1908651 -0.0639911 -0.7196241 0.0622398 0.1599422 0.0554051 -1.03805 -0.9698929 0.0771547 -0.167296 0.0731532 -0.5293531 -0.0271716 -0.1735869 -0.0265691 -0.5467373 0.2280843 0.0514119 -0.0144113 0.0651305 0.2868463 -0.0039694 0.0311045 -0.0317983 0.3316889 0.4911119 0.0812785 0.1488808 0.0939081 0.2909342 0.1233548 0.1342343 0.1102041 0.4527006 0.2406831 0.0415733 0.1004757 0.0253336 0.3731731 0.1873408 0.0750019 0.1713921 0.6720837 0.5404972 0.1729935 -0.4058479 0.1721991 0.4530211 -0.3465142 -0.3995617 -0.3316025 0.902851 0.5554329 -0.3291001 -0.0928676 -0.3013692 0.5966909 0.0623107 -0.0701697 0.0524472 0.245655 0.3274026 0.0530988 -0.0039955 0.0430186 0.5764565 0.1876145 -0.018154 0.206765 0.3577981 0.2984635 -0.0038124 -0.0478267 0.0131144 0.3136677 0.0149933 -0.0152953 -0.0320246 0.2020403 0.2026094 -0.0004592 0.0351185 -0.019987 0.3218724 0.0051418 -0.0131219 -0.0009464 0.3171667 0.3353186 0.0538389 -0.1585608 0.0364715 0.3210715 -0.0023578 -0.1206619 -0.0246941 0.5417511 0.3474613 -0.0721396 -0.0160071 -0.0543324 0.5143209 -0.0048903 -0.0367722 0.0290108 0.2587478 0.286643 -0.0046919 -0.0017442 -0.0610627 0.2067819 -0.0091731 -0.002147 0.0020731 0.3104539 0.7730579 -0.3494559 0.0103121 -0.3242767 0.4631363 -0.0030601 0.0086957 -0.0121742 0.2787159 0.6256494 -0.198955 0.0109434 -0.1508 0.3190892 0.0029731 0.0070371 0.0047037 0.318299 0.4025232 0.1659884 -0.1375313 0.1324249 0.3823406 -0.1323366 -0.1200616 -0.1594861 0.4896972 0.9829061 0.20561 0.4388539 0.1704364 0.3498355 0.0640388 0.3997597 0.0742492 0.4938794 0.2379918 -0.0408944 -0.0010941 -0.026924 1.0052807 0.5170369 0.010072 0.5036823 0.6961715 0.3038486 0.0642705 -0.0755962 0.0664664 0.4106061 -0.0503686 -0.1032597 -0.0723975 0.3700714 0.306786 0.0621289 0.0670282 0.0337238 0.3974576 0.032667 0.09116 0.0549349 0.3658305 -0.6628408 0.0467717 -0.0524128 0.017385 -0.8672434 -0.2508689 -0.1087438 -0.2408182 -1.1232403 -0.7369003 -0.1553241 0.1036053 -0.1854415 -0.736655 0.0117265 0.1365848 -0.0199587 -0.926687 -0.8244484 0.1086327 0.102791 0.0700573 -0.7755197 -0.0511219 0.0380849 0.0171303 -0.6099368 -0.6049325 0.0211237 -0.0553993 0.0412465 -0.7272893 -0.0226904 -0.0197621 -0.0096238 -0.778506 -0.8899279 -0.0969335 -0.0936825 -0.0624284 -0.6441481 -0.0621151 -0.1089386 -0.0798024 -0.7472707 -0.8449762 0.145422 0.0605303 0.1887079 -0.7326418 0.0111665 0.0615424 0.0222727 -0.7388904 -0.7672425 -0.0074278 0.0706995 -0.0106317 -0.9109276 -0.2059201 0.0609683 -0.1509778 -0.8202199 -0.9299454 -0.1983743 0.0136968 -0.1882764 -0.8988357 -0.1504787 0.0289757 -0.1670287 -1.0875004 -0.723739 0.1295001 0.0189439 0.1338704 -0.787394 0.0048705 0.0313497 -0.005569 -0.625632 92.4394557|-0.6896737|92.2758865|0.857884|4.7578249|93.7561668 0.000042757 0.000053956 0.000041564 -0.000002632 -0.000029239 -0.000012323 -0.000010150 -0.000008157 -0.000002458 -0.000028678 -0.000009841 -0.000006978 0.000014757 -0.000013919 -0.000002157 0.000001703 0.000017673 -0.000023533 -0.000023189 -0.000016779 0.000001236 -0.000010691 -0.000013079 0.000019321 0.000016546 -0.000036043 0.000013355 0.000008594 -0.000006443 -0.000027323 -0.000002075 0.000001811 -0.000006041 -0.000007913 0.000002490 0.000002341 -0.000014569 -0.000029348 0.000007148 -0.000001253 0.000002756 0.000023686 0.000002073 -0.000000725 0.000020236 0.000028043 -0.000010256 0.000029191 0.000025720 -0.000007312 0.000014833 0.000009659 0.000009820 -0.000010516 0.000010543 -0.000002864 0.000003409 -0.000005971 0.000010229 0.000017004 -0.000001592 0.000027179 -0.000007407 -0.000010949 0.000022528 0.000018466 -0.000034562 0.000034302 -0.000043386 -0.000012173 -0.000009623 0.000042436 0.000012467 0.000019879 0.000007142 0.000017703 -0.000001281 -0.000017238 0.000010943 0.000034482 -0.000019861 -0.000026385 -0.000000436 -0.000025558 -0.000027333 -0.000010941 -0.000014245 0.000014242 0.000008818 -0.000021096 0.000004365 -0.000039636 -0.000021247 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2567,-.5681,1.0403;1.5827,-1.9367,1.0772;2.0493,.024,-.0533;-.0864,-.3891,.6782;2.3257,-.1251,2.6938;-1.8658,1.241,1.4539;1.6196,-.7822,-1.5557;-1.8822,1.8235,-.4229;.2766,1.2907,2.6033;-2.4914,.181,.4833;-.5139,2.4723,3.27;1.8639,-1.4131,-2.9588;.5662,2.631,.9167;1.4692,1.8543,-.0623;-3.3163,-1.894,-.756;-1.7689,-2.0077,-.5449;-.3844,-.3178,-2.6783;-1.816,-.4703,-2.0991;-.4081,2.4092,-.8302;-1.246,1.4134,-1.881;.1407,-2.642,-1.3801;.1497,-2.9179,.1107;1.4991,.1211,2.2733;-2.5118,1.1264,.7309;-.3939,1.9969,2.4425;1.1778,-1.2178,-2.313;.8913,2.634,-.004;-2.5184,-1.3647,-.6589;-1.26,.1154,-2.6546;-1.3296,2.2044,-1.2218;-.4025,-3.0359,-.6774; Gaussian 16 14-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2567,-.5681,1.0403;1.5827,-1.9367,1.0772;2.0493,.024,-.0533;-.0864,-.3891,.6782;2.3257,-.1251,2.6938;-1.8658,1.241,1.4539;1.6196,-.7822,-1.5557;-1.8822,1.8235,-.4229;.2766,1.2907,2.6033;-2.4914,.181,.4833;-.5139,2.4722,3.27;1.8639,-1.4131,-2.9588;.5662,2.631,.9167;1.4692,1.8543,-.0623;-3.3163,-1.894,-.756;-1.7689,-2.0077,-.5449;-.3844,-.3178,-2.6783;-1.816,-.4703,-2.0991;-.4081,2.4092,-.8302;-1.246,1.4134,-1.881;.1407,-2.642,-1.3801;.1497,-2.9179,.1107;1.4991,.1211,2.2733;-2.5118,1.1264,.7309;-.3939,1.9969,2.4425;1.1778,-1.2178,-2.313;.8913,2.634,-.004;-2.5184,-1.3646,-.6589;-1.26,.1154,-2.6546;-1.3296,2.2044,-1.2218;-.4025,-3.0359,-.6774; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9-agua-BF3/ CONF56 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1135.3401092251 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) -0.0365252910 0.000000 1.407315 0.000000 1.474677 2.310810 0.000000 1.402567 2.310868 2.294967 0.000000 2.018208 2.539150 2.764986 3.154523 0.000000 3.632366 4.704413 4.368124 2.534774 4.579624 0.000000 2.629938 2.875081 1.758308 2.838180 4.357554 5.029809 0.000000 4.208792 5.328689 4.339539 3.054996 5.587347 1.965218 4.509522 0.000000 2.618953 3.801435 3.435768 2.580643 2.492345 2.431811 4.837135 3.755373 0.000000 3.862660 4.629886 4.574999 2.479340 5.309005 1.567472 4.688932 1.972340 3.658977 0.000000 4.165357 5.351854 4.858768 3.884233 3.891253 2.577185 6.199183 3.991339 1.570125 4.114121 0.000000 4.132244 4.079503 3.246789 4.252049 5.815849 6.358186 1.557722 5.562331 6.384930 5.775636 7.716677 0.000000 3.275119 4.682146 3.152268 3.098983 3.721607 2.852260 4.344197 2.905417 2.173702 3.941994 2.594156 5.749617 0.000000 2.669978 3.960099 1.920006 2.828593 3.499663 3.714473 3.033751 3.370936 2.974125 4.334069 3.926631 4.384201 1.541800 0.000000 5.088922 5.230924 5.741254 3.841056 6.845640 4.100645 5.122444 3.998398 5.859711 2.553775 6.567004 5.649629 6.192499 6.118159 0.000000 3.706639 3.724111 4.352860 2.635574 5.549678 3.815513 3.742379 3.834783 4.997446 2.523808 6.016441 4.401958 5.394977 5.062850 1.565932 0.000000 4.072314 4.538036 3.595853 3.370411 6.020073 4.658207 2.343538 3.451806 5.560526 3.831940 6.571325 2.516602 4.745790 3.872594 3.843941 3.053486 0.000000 4.393985 4.877531 4.401146 3.272831 6.343924 3.943932 3.492324 2.841709 5.439951 2.747571 6.259459 3.894814 4.938397 4.510520 2.466166 2.186645 1.551822 0.000000 3.890330 5.146622 3.511616 3.195149 5.129831 2.950673 3.850065 1.637640 3.675429 3.321158 4.101977 4.929801 2.012460 2.102846 5.194266 4.630502 3.294280 3.447265 0.000000 4.327142 5.289180 4.016193 3.338147 6.004463 3.396422 3.624670 1.642885 4.737402 2.942790 5.309423 4.338419 3.548774 3.297648 4.060910 3.709777 2.091599 1.980082 1.672700 0.000000 3.377132 2.935165 3.537040 3.060073 5.263658 5.209200 2.382628 4.994963 5.599372 4.286074 6.943183 2.640364 5.767248 4.870127 3.591744 2.178692 2.713505 3.010374 5.110622 4.315138 0.000000 2.758839 1.987559 3.505737 2.602452 4.382611 4.812778 3.082048 5.186009 4.893036 4.088749 6.282914 3.824254 5.622591 4.954275 3.716571 2.222439 3.850277 3.839061 5.438250 4.967443 1.516218 0.000000 1.433193 2.381626 2.392686 2.306203 0.959596 3.639815 3.935891 4.647706 1.723768 4.374038 3.251659 5.464564 3.001671 2.908510 6.035346 4.811803 5.315830 5.518835 4.301634 5.144301 4.777830 3.966540 0.000000 4.143519 5.125130 4.757485 2.860402 5.368530 0.976258 5.093134 1.487887 3.362756 0.977462 3.499956 6.261767 3.431104 4.124021 3.461301 3.464372 4.270132 3.323038 2.916878 2.916711 5.068884 4.881043 4.413254 0.000000 3.357064 4.609090 4.011267 2.983303 3.458716 1.927473 5.269034 3.233535 0.986994 3.396365 0.961821 6.774908 1.911012 3.124974 5.823148 5.181799 5.619576 5.360513 3.298547 4.445140 6.034706 5.466972 2.670325 2.858765 0.000000 3.416523 3.489108 2.721670 3.351413 5.251596 5.431226 0.978989 4.710130 5.592362 4.820692 6.902676 0.962254 5.061376 3.819382 4.804061 3.526048 1.839568 3.093138 4.227119 3.603374 1.993547 3.134001 4.788462 5.326690 5.951334 0.000000 3.387833 4.747379 2.855742 3.249646 4.116828 3.415777 3.822076 2.919744 2.996715 4.206822 3.566431 5.104469 0.976396 0.972273 6.226712 5.377153 4.182340 4.621191 1.556154 3.095336 5.503929 5.602381 3.445234 3.793962 2.836000 4.499907 0.000000 4.215852 4.490019 4.812384 2.941791 6.020223 3.417456 4.274016 3.259577 5.050272 1.922082 5.846007 4.949412 5.287967 5.159335 0.962408 0.994135 3.118979 1.835113 4.327209 3.290981 3.036969 3.181791 5.190933 2.852522 5.042995 4.052155 5.295686 0.000000 4.522503 5.120330 4.210255 3.569170 6.443637 4.302696 3.210230 2.878343 5.602491 3.371468 6.419600 3.491064 4.734654 4.146334 3.445406 3.035965 0.977164 0.980147 3.052132 1.511063 3.345095 4.339949 5.647676 3.748421 5.501793 2.799460 4.242264 2.785148 0.000000 4.415102 5.560155 4.187679 3.446976 5.841271 2.893919 4.210640 1.043334 4.248101 2.889808 4.573064 5.128568 2.889510 3.049702 4.578263 4.288647 3.062046 2.856585 1.022022 1.033104 5.067045 5.495652 4.955529 2.524422 3.787531 4.380547 2.569092 3.803714 2.534083 0.000000 3.434106 2.868367 3.970293 2.990473 5.223072 4.997529 3.152674 5.086073 5.472074 4.007436 6.777417 3.602007 5.965967 5.272089 3.130632 1.715191 3.375209 3.256047 5.447213 4.685776 0.971630 0.969477 4.721128 4.874130 5.921333 2.911698 5.854437 2.696429 3.817754 5.349445 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3975,-1.7225,-.1424;.576,-2.6323,-.5954;-.2415,-1.6333,1.3213;-.1373,-.4345,-.6329;-1.9237,-3.022,-.3779;-1.6528,1.4178,-1.4679;1.3849,-1.068,1.6772;-.8888,2.4545,.0165;-2.6886,-.7096,-.9065;-.1512,1.8062,-1.694;-3.9149,.1974,-1.2792;2.7329,-.9923,2.4543;-2.6579,.3628,.984;-1.5518,-.3191,1.8139;2.3161,1.9864,-2.3281;2.0783,.6283,-1.5858;1.9971,1.1791,1.4165;1.9158,2.005,.1053;-1.251,1.728,1.4388;.2793,2.346,1.1667;2.8617,-.8388,-.1784;2.1137,-1.572,-1.2747;-1.7399,-2.0866,-.4883;-1.0237,2.1637,-1.4364;-3.0388,.2129,-.8826;2.2543,-.619,1.7076;-2.1094,.4767,1.7838;1.7555,1.5649,-1.6691;1.7604,2.0621,1.0713;-.7325,2.5164,1.0462;2.7757,-.8756,-1.1456; 0.5208350 0.4961690 0.3813821 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= 1.62D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99634847321 -1012.99634847 1 1.009873351782e+03 -4.673019324935e+03 1.514846040745e+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. PT94.700S Thu Mar 14 10:47:20 2024 -24.65136 -24.64118 -24.63830 -19.18024 -19.16202 -19.15109 -19.14535 -19.14398 -19.13883 -19.13841 -19.12737 -19.12449 -6.85472 -1.19927 -1.15536 -1.15413 -1.08876 -1.05152 -1.04296 -1.03798 -1.03200 -1.02840 -1.02089 -1.01342 -1.01094 -0.58868 -0.58490 -0.57457 -0.57386 -0.56827 -0.55826 -0.55395 -0.55130 -0.54725 -0.53458 -0.52557 -0.50271 -0.49687 -0.46029 -0.44831 -0.43987 -0.43749 -0.42457 -0.42289 -0.41605 -0.41008 -0.40454 -0.40290 -0.38973 -0.38761 -0.38416 -0.37106 -0.36116 -0.35570 -0.34941 -0.34350 -0.34078 -0.33801 -0.33571 -0.32334 -0.32315 -0.01829 -0.00403 0.01347 0.02140 0.04054 0.05950 0.06636 0.07601 0.07882 0.09182 0.10113 0.10861 0.12161 0.12898 0.13129 0.13393 0.14298 0.14458 0.14903 0.15523 0.15931 0.16418 0.17390 0.18112 0.18254 0.18642 0.19890 0.19986 0.20731 0.20970 0.21140 0.21487 0.22205 0.22468 0.23022 0.23693 0.23780 0.24194 0.24724 0.24938 0.25445 0.26037 0.26240 0.26612 0.27241 0.27794 0.28137 0.28639 0.28928 0.29428 0.30586 0.31052 0.31949 0.32493 0.33330 0.33376 0.35473 0.36290 0.38290 0.38962 0.40952 0.41318 0.42132 0.43219 0.44098 0.45419 0.45588 0.45756 0.46447 0.47732 0.49344 0.50114 0.50588 0.52029 0.52297 0.52448 0.53852 0.55464 0.55812 0.56760 0.57003 0.57897 0.58526 0.59118 0.59911 0.60145 0.60861 0.62150 0.63002 0.63543 0.64703 0.64959 0.65169 0.67680 0.70388 0.76906 0.91764 0.93027 0.94975 0.95717 0.96356 0.96729 0.97773 0.98440 0.99044 0.99898 1.00643 1.01991 1.02643 1.02744 1.03360 1.04370 1.04869 1.05714 1.05829 1.06323 1.07569 1.08068 1.09524 1.10442 1.11267 1.12741 1.13121 1.13917 1.20743 1.23965 1.25303 1.26211 1.26690 1.28191 1.28813 1.30004 1.30553 1.31019 1.31866 1.32383 1.33933 1.35380 1.36424 1.38092 1.38547 1.39318 1.40160 1.41119 1.42511 1.42982 1.43834 1.44378 1.45924 1.47114 1.48702 1.51025 1.51433 1.51841 1.52395 1.53550 1.54478 1.55151 1.57514 1.58494 1.59859 1.61639 1.63040 1.63980 1.64745 1.65769 1.67969 1.69182 1.69482 1.71366 1.72874 1.74484 1.75892 1.76169 1.77952 1.78378 1.81620 1.82848 1.83861 1.85153 1.88740 1.97881 2.00002 2.01992 2.03221 2.04740 2.07767 2.13256 2.14917 2.16523 2.16858 2.19759 2.20630 2.24105 2.25140 2.26416 2.27593 2.29870 2.31560 2.33102 2.37509 2.38712 2.40679 2.43300 2.44326 2.46764 2.50208 2.50257 2.54164 2.63166 2.64140 2.64852 2.66530 2.67767 2.69505 2.71577 2.73592 2.75618 2.77932 2.79183 2.81928 2.83206 2.86497 2.94866 3.05102 3.06645 3.07314 3.07594 3.10067 3.10722 3.11982 3.12817 3.13209 3.13333 3.14319 3.14573 3.15842 3.16455 3.18096 3.18505 3.22357 3.29096 3.29588 3.29803 3.31079 3.32863 3.33303 3.33764 3.35171 3.35493 3.50513 3.53677 3.65938 3.67019 3.67543 3.69730 3.71750 3.72845 3.75471 3.78815 3.80949 3.81837 3.83066 3.85682 3.85815 3.86845 3.87304 3.88287 3.89218 3.90168 3.90721 3.91669 3.92392 3.93018 3.93573 3.94163 3.95626 3.97694 4.09679 4.21693 4.24048 4.36332 4.64881 4.69812 4.97402 4.98963 4.99310 5.00124 5.00441 5.01390 5.03474 5.05604 5.21502 5.31622 5.36492 5.38874 5.40500 5.42405 5.44308 5.45346 5.48407 5.59661 5.63247 5.63782 5.64487 5.64928 5.65383 5.67494 5.71155 5.72814 5.74122 6.34918 6.39804 6.43398 6.47607 6.48405 6.58444 6.59556 6.61703 6.69533 14.57031 49.88119 49.88237 49.89372 49.90498 49.91857 49.93177 49.93346 49.95163 49.97272 66.83915 66.87273 66.88119 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.908486 -0.407228 -0.433557 -0.394338 0.293850 0.345228 0.298853 0.450002 0.405520 0.361799 0.309662 0.309231 0.335265 0.305678 0.304690 0.416910 0.380080 0.331524 0.470425 0.483514 0.326620 0.280304 -0.765063 -0.594106 -0.747437 -0.688092 -0.608933 -0.770989 -0.641041 -0.685009 -0.581846 -0.00000 -0.7271 -0.9308 -0.0894 1.1845 -68.7144 -87.1473 -77.4068 6.6363 9.1794 -7.5413 9.0418 -9.3911 0.3493 6.6363 9.1794 -7.5413 -49.3550 -37.6472 -1.3907 -6.1576 -10.7002 -13.1813 30.8970 -7.7502 -6.7574 -27.7797 -1395.3435 -1449.8375 -735.6110 25.1173 172.2207 86.1866 -33.9943 49.7045 -53.7312 -478.7419 -341.6242 -379.5783 -78.6768 -29.6657 13.1244 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES12 LAMSABHI 14-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF56 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9963485 RMSD=5.737e-09 Dipole=0.3025233,0.0299801,0.3532095 Quadrupole=1.1259266,-8.2010667,7.0751401,2.8774744,-2.6802658,8.6373526 PG=C01 [X(B1F3H18O9)] 0 1.25670304 -0.5681249189 1.0403131791 0 1.5826689738 -1.9366717404 1.077199325 0 2.0492666948 0.0239833257 -0.0532693128 0 -0.0864314463 -0.3890899515 0.6781925763 0 2.3257473059 -0.1251339742 2.6938150217 0 -1.8658181641 1.2409922942 1.4538817766 0 1.6196393975 -0.782192434 -1.5556506891 0 -1.8822239656 1.8235161806 -0.4229444708 0 0.2766051712 1.2907105294 2.6033406875 0 -2.4914448799 0.1810400464 0.4832828293 0 -0.5138822594 2.4722504612 3.2699640474 0 1.863875471 -1.4131164295 -2.9587835634 0 0.566203418 2.6309896357 0.9166974146 0 1.4692210675 1.8542535357 -0.0622747678 0 -3.3163407684 -1.8939566173 -0.7559525892 0 -1.7688704956 -2.0076512992 -0.5448814982 0 -0.3844105064 -0.3177599526 -2.6782622846 0 -1.8160093172 -0.4702590005 -2.0991078489 0 -0.4081054325 2.4091891398 -0.8301636521 0 -1.2459620844 1.413412983 -1.8810445698 0 0.1407408408 -2.6420238029 -1.3801393336 0 0.1496705029 -2.9179257626 0.11073842 0 1.4991103421 0.1211298883 2.2732807113 0 -2.5118058909 1.1263880195 0.7309392984 0 -0.3939264684 1.9968747944 2.4424812908 0 1.1778226232 -1.2177521234 -2.3129523531 0 0.8913203404 2.6339630322 -0.0039759856 0 -2.518444197 -1.3646501023 -0.6588688669 0 -1.2599941447 0.1154152742 -2.6545538101 0 -1.3296434335 2.2044016683 -1.2217729109 0 -0.4024607348 -3.0358776991 -0.6773760712 Gaussian 16 14-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2567,-.5681,1.0403;1.5827,-1.9367,1.0772;2.0493,.024,-.0533;-.0864,-.3891,.6782;2.3257,-.1251,2.6938;-1.8658,1.241,1.4539;1.6196,-.7822,-1.5557;-1.8822,1.8235,-.4229;.2766,1.2907,2.6033;-2.4914,.181,.4833;-.5139,2.4722,3.27;1.8639,-1.4131,-2.9588;.5662,2.631,.9167;1.4692,1.8543,-.0623;-3.3163,-1.894,-.756;-1.7689,-2.0077,-.5449;-.3844,-.3178,-2.6783;-1.816,-.4703,-2.0991;-.4081,2.4092,-.8302;-1.246,1.4134,-1.881;.1407,-2.642,-1.3801;.1497,-2.9179,.1107;1.4991,.1211,2.2733;-2.5118,1.1264,.7309;-.3939,1.9969,2.4425;1.1778,-1.2178,-2.313;.8913,2.634,-.004;-2.5184,-1.3646,-.6589;-1.26,.1154,-2.6546;-1.3296,2.2044,-1.2218;-.4025,-3.0359,-.6774; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF56 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1135.3401092251 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) -0.0365252910 0.000000 1.407315 0.000000 1.474677 2.310810 0.000000 1.402567 2.310868 2.294967 0.000000 2.018208 2.539150 2.764986 3.154523 0.000000 3.632366 4.704413 4.368124 2.534774 4.579624 0.000000 2.629938 2.875081 1.758308 2.838180 4.357554 5.029809 0.000000 4.208792 5.328689 4.339539 3.054996 5.587347 1.965218 4.509522 0.000000 2.618953 3.801435 3.435768 2.580643 2.492345 2.431811 4.837135 3.755373 0.000000 3.862660 4.629886 4.574999 2.479340 5.309005 1.567472 4.688932 1.972340 3.658977 0.000000 4.165357 5.351854 4.858768 3.884233 3.891253 2.577185 6.199183 3.991339 1.570125 4.114121 0.000000 4.132244 4.079503 3.246789 4.252049 5.815849 6.358186 1.557722 5.562331 6.384930 5.775636 7.716677 0.000000 3.275119 4.682146 3.152268 3.098983 3.721607 2.852260 4.344197 2.905417 2.173702 3.941994 2.594156 5.749617 0.000000 2.669978 3.960099 1.920006 2.828593 3.499663 3.714473 3.033751 3.370936 2.974125 4.334069 3.926631 4.384201 1.541800 0.000000 5.088922 5.230924 5.741254 3.841056 6.845640 4.100645 5.122444 3.998398 5.859711 2.553775 6.567004 5.649629 6.192499 6.118159 0.000000 3.706639 3.724111 4.352860 2.635574 5.549678 3.815513 3.742379 3.834783 4.997446 2.523808 6.016441 4.401958 5.394977 5.062850 1.565932 0.000000 4.072314 4.538036 3.595853 3.370411 6.020073 4.658207 2.343538 3.451806 5.560526 3.831940 6.571325 2.516602 4.745790 3.872594 3.843941 3.053486 0.000000 4.393985 4.877531 4.401146 3.272831 6.343924 3.943932 3.492324 2.841709 5.439951 2.747571 6.259459 3.894814 4.938397 4.510520 2.466166 2.186645 1.551822 0.000000 3.890330 5.146622 3.511616 3.195149 5.129831 2.950673 3.850065 1.637640 3.675429 3.321158 4.101977 4.929801 2.012460 2.102846 5.194266 4.630502 3.294280 3.447265 0.000000 4.327142 5.289180 4.016193 3.338147 6.004463 3.396422 3.624670 1.642885 4.737402 2.942790 5.309423 4.338419 3.548774 3.297648 4.060910 3.709777 2.091599 1.980082 1.672700 0.000000 3.377132 2.935165 3.537040 3.060073 5.263658 5.209200 2.382628 4.994963 5.599372 4.286074 6.943183 2.640364 5.767248 4.870127 3.591744 2.178692 2.713505 3.010374 5.110622 4.315138 0.000000 2.758839 1.987559 3.505737 2.602452 4.382611 4.812778 3.082048 5.186009 4.893036 4.088749 6.282914 3.824254 5.622591 4.954275 3.716571 2.222439 3.850277 3.839061 5.438250 4.967443 1.516218 0.000000 1.433193 2.381626 2.392686 2.306203 0.959596 3.639815 3.935891 4.647706 1.723768 4.374038 3.251659 5.464564 3.001671 2.908510 6.035346 4.811803 5.315830 5.518835 4.301634 5.144301 4.777830 3.966540 0.000000 4.143519 5.125130 4.757485 2.860402 5.368530 0.976258 5.093134 1.487887 3.362756 0.977462 3.499956 6.261767 3.431104 4.124021 3.461301 3.464372 4.270132 3.323038 2.916878 2.916711 5.068884 4.881043 4.413254 0.000000 3.357064 4.609090 4.011267 2.983303 3.458716 1.927473 5.269034 3.233535 0.986994 3.396365 0.961821 6.774908 1.911012 3.124974 5.823148 5.181799 5.619576 5.360513 3.298547 4.445140 6.034706 5.466972 2.670325 2.858765 0.000000 3.416523 3.489108 2.721670 3.351413 5.251596 5.431226 0.978989 4.710130 5.592362 4.820692 6.902676 0.962254 5.061376 3.819382 4.804061 3.526048 1.839568 3.093138 4.227119 3.603374 1.993547 3.134001 4.788462 5.326690 5.951334 0.000000 3.387833 4.747379 2.855742 3.249646 4.116828 3.415777 3.822076 2.919744 2.996715 4.206822 3.566431 5.104469 0.976396 0.972273 6.226712 5.377153 4.182340 4.621191 1.556154 3.095336 5.503929 5.602381 3.445234 3.793962 2.836000 4.499907 0.000000 4.215852 4.490019 4.812384 2.941791 6.020223 3.417456 4.274016 3.259577 5.050272 1.922082 5.846007 4.949412 5.287967 5.159335 0.962408 0.994135 3.118979 1.835113 4.327209 3.290981 3.036969 3.181791 5.190933 2.852522 5.042995 4.052155 5.295686 0.000000 4.522503 5.120330 4.210255 3.569170 6.443637 4.302696 3.210230 2.878343 5.602491 3.371468 6.419600 3.491064 4.734654 4.146334 3.445406 3.035965 0.977164 0.980147 3.052132 1.511063 3.345095 4.339949 5.647676 3.748421 5.501793 2.799460 4.242264 2.785148 0.000000 4.415102 5.560155 4.187679 3.446976 5.841271 2.893919 4.210640 1.043334 4.248101 2.889808 4.573064 5.128568 2.889510 3.049702 4.578263 4.288647 3.062046 2.856585 1.022022 1.033104 5.067045 5.495652 4.955529 2.524422 3.787531 4.380547 2.569092 3.803714 2.534083 0.000000 3.434106 2.868367 3.970293 2.990473 5.223072 4.997529 3.152674 5.086073 5.472074 4.007436 6.777417 3.602007 5.965967 5.272089 3.130632 1.715191 3.375209 3.256047 5.447213 4.685776 0.971630 0.969477 4.721128 4.874130 5.921333 2.911698 5.854437 2.696429 3.817754 5.349445 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3975,-1.7225,-.1424;.576,-2.6323,-.5954;-.2415,-1.6333,1.3213;-.1373,-.4345,-.6329;-1.9237,-3.022,-.3779;-1.6528,1.4178,-1.4679;1.3849,-1.068,1.6772;-.8888,2.4545,.0165;-2.6886,-.7096,-.9065;-.1512,1.8062,-1.694;-3.9149,.1974,-1.2792;2.7329,-.9923,2.4543;-2.6579,.3628,.984;-1.5518,-.3191,1.8139;2.3161,1.9864,-2.3281;2.0783,.6283,-1.5858;1.9971,1.1791,1.4165;1.9158,2.005,.1053;-1.251,1.728,1.4388;.2793,2.346,1.1667;2.8617,-.8388,-.1784;2.1137,-1.572,-1.2747;-1.7399,-2.0866,-.4883;-1.0237,2.1637,-1.4364;-3.0388,.2129,-.8826;2.2543,-.619,1.7076;-2.1094,.4767,1.7838;1.7555,1.5649,-1.6691;1.7604,2.0621,1.0713;-.7325,2.5164,1.0462;2.7757,-.8756,-1.1456; 0.5208350 0.4961690 0.3813821 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= 1.62D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99634847321 -1012.99634847 1 1.009873351782e+03 -4.673019324935e+03 1.514846040745e+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. PT6622.900S Thu Mar 14 11:03:07 2024 -24.65136 -24.64118 -24.63830 -19.18024 -19.16202 -19.15109 -19.14535 -19.14398 -19.13883 -19.13841 -19.12737 -19.12449 -6.85472 -1.19927 -1.15536 -1.15413 -1.08876 -1.05152 -1.04296 -1.03798 -1.03200 -1.02840 -1.02089 -1.01342 -1.01094 -0.58868 -0.58490 -0.57457 -0.57386 -0.56827 -0.55826 -0.55395 -0.55130 -0.54725 -0.53458 -0.52557 -0.50271 -0.49687 -0.46029 -0.44831 -0.43987 -0.43749 -0.42457 -0.42289 -0.41605 -0.41008 -0.40454 -0.40290 -0.38973 -0.38761 -0.38416 -0.37106 -0.36116 -0.35570 -0.34941 -0.34350 -0.34078 -0.33801 -0.33571 -0.32334 -0.32315 -0.01829 -0.00403 0.01347 0.02140 0.04054 0.05950 0.06636 0.07601 0.07882 0.09182 0.10113 0.10861 0.12161 0.12898 0.13129 0.13393 0.14298 0.14458 0.14903 0.15523 0.15931 0.16418 0.17390 0.18112 0.18254 0.18642 0.19890 0.19986 0.20731 0.20970 0.21140 0.21487 0.22205 0.22468 0.23022 0.23693 0.23780 0.24194 0.24724 0.24938 0.25445 0.26037 0.26240 0.26612 0.27241 0.27794 0.28137 0.28639 0.28928 0.29428 0.30586 0.31052 0.31949 0.32493 0.33330 0.33376 0.35473 0.36290 0.38290 0.38962 0.40952 0.41318 0.42132 0.43219 0.44098 0.45419 0.45588 0.45756 0.46447 0.47732 0.49344 0.50114 0.50588 0.52029 0.52297 0.52448 0.53852 0.55464 0.55812 0.56760 0.57003 0.57897 0.58526 0.59118 0.59911 0.60145 0.60861 0.62150 0.63002 0.63543 0.64703 0.64959 0.65169 0.67680 0.70388 0.76906 0.91764 0.93027 0.94975 0.95717 0.96356 0.96729 0.97773 0.98440 0.99044 0.99898 1.00643 1.01991 1.02643 1.02744 1.03360 1.04370 1.04869 1.05714 1.05829 1.06323 1.07569 1.08068 1.09524 1.10442 1.11267 1.12741 1.13121 1.13917 1.20743 1.23965 1.25303 1.26211 1.26690 1.28191 1.28813 1.30004 1.30553 1.31019 1.31866 1.32383 1.33933 1.35380 1.36424 1.38092 1.38547 1.39318 1.40160 1.41119 1.42511 1.42982 1.43834 1.44378 1.45924 1.47114 1.48702 1.51025 1.51433 1.51841 1.52395 1.53550 1.54478 1.55151 1.57514 1.58494 1.59859 1.61639 1.63040 1.63980 1.64745 1.65769 1.67969 1.69182 1.69482 1.71366 1.72874 1.74484 1.75892 1.76169 1.77952 1.78378 1.81620 1.82848 1.83861 1.85153 1.88740 1.97881 2.00002 2.01992 2.03221 2.04740 2.07767 2.13256 2.14917 2.16523 2.16858 2.19759 2.20630 2.24105 2.25140 2.26416 2.27593 2.29870 2.31560 2.33102 2.37509 2.38712 2.40679 2.43300 2.44326 2.46764 2.50208 2.50257 2.54164 2.63166 2.64140 2.64852 2.66530 2.67767 2.69505 2.71577 2.73592 2.75618 2.77932 2.79183 2.81928 2.83206 2.86497 2.94866 3.05102 3.06645 3.07314 3.07594 3.10067 3.10722 3.11982 3.12817 3.13209 3.13333 3.14319 3.14573 3.15842 3.16455 3.18096 3.18505 3.22357 3.29096 3.29588 3.29803 3.31079 3.32863 3.33303 3.33764 3.35171 3.35493 3.50513 3.53677 3.65938 3.67019 3.67543 3.69730 3.71750 3.72845 3.75471 3.78815 3.80949 3.81837 3.83066 3.85682 3.85815 3.86845 3.87304 3.88287 3.89218 3.90168 3.90721 3.91669 3.92392 3.93018 3.93573 3.94163 3.95626 3.97694 4.09679 4.21693 4.24048 4.36332 4.64881 4.69812 4.97402 4.98963 4.99310 5.00124 5.00441 5.01390 5.03474 5.05604 5.21502 5.31622 5.36492 5.38874 5.40500 5.42405 5.44308 5.45346 5.48407 5.59661 5.63247 5.63782 5.64487 5.64928 5.65383 5.67494 5.71155 5.72814 5.74122 6.34918 6.39804 6.43398 6.47607 6.48405 6.58444 6.59556 6.61703 6.69533 14.57031 49.88119 49.88237 49.89372 49.90498 49.91857 49.93177 49.93346 49.95163 49.97272 66.83915 66.87273 66.88119 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.908486 -0.407228 -0.433557 -0.394338 0.293850 0.345228 0.298853 0.450002 0.405520 0.361799 0.309662 0.309231 0.335265 0.305678 0.304690 0.416910 0.380080 0.331524 0.470425 0.483514 0.326620 0.280304 -0.765063 -0.594106 -0.747437 -0.688092 -0.608933 -0.770989 -0.641041 -0.685009 -0.581846 -0.00000 -0.7271 -0.9308 -0.0894 1.1845 -68.7144 -87.1473 -77.4068 6.6363 9.1794 -7.5413 9.0418 -9.3911 0.3493 6.6363 9.1794 -7.5413 -49.3550 -37.6472 -1.3907 -6.1576 -10.7002 -13.1813 30.8970 -7.7502 -6.7574 -27.7797 -1395.3435 -1449.8375 -735.6110 25.1173 172.2207 86.1866 -33.9943 49.7045 -53.7312 -478.7419 -341.6242 -379.5783 -78.6768 -29.6657 13.1244 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES12 LAMSABHI 14-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF56 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9963485 RMSD=5.737e-09 Dipole=0.3025233,0.0299801,0.3532095 Quadrupole=1.1259266,-8.2010667,7.0751401,2.8774744,-2.6802658,8.6373526 PG=C01 [X(B1F3H18O9)] 0 1.25670304 -0.5681249189 1.0403131791 0 1.5826689738 -1.9366717404 1.077199325 0 2.0492666948 0.0239833257 -0.0532693128 0 -0.0864314463 -0.3890899515 0.6781925763 0 2.3257473059 -0.1251339742 2.6938150217 0 -1.8658181641 1.2409922942 1.4538817766 0 1.6196393975 -0.782192434 -1.5556506891 0 -1.8822239656 1.8235161806 -0.4229444708 0 0.2766051712 1.2907105294 2.6033406875 0 -2.4914448799 0.1810400464 0.4832828293 0 -0.5138822594 2.4722504612 3.2699640474 0 1.863875471 -1.4131164295 -2.9587835634 0 0.566203418 2.6309896357 0.9166974146 0 1.4692210675 1.8542535357 -0.0622747678 0 -3.3163407684 -1.8939566173 -0.7559525892 0 -1.7688704956 -2.0076512992 -0.5448814982 0 -0.3844105064 -0.3177599526 -2.6782622846 0 -1.8160093172 -0.4702590005 -2.0991078489 0 -0.4081054325 2.4091891398 -0.8301636521 0 -1.2459620844 1.413412983 -1.8810445698 0 0.1407408408 -2.6420238029 -1.3801393336 0 0.1496705029 -2.9179257626 0.11073842 0 1.4991103421 0.1211298883 2.2732807113 0 -2.5118058909 1.1263880195 0.7309392984 0 -0.3939264684 1.9968747944 2.4424812908 0 1.1778226232 -1.2177521234 -2.3129523531 0 0.8913203404 2.6339630322 -0.0039759856 0 -2.518444197 -1.3646501023 -0.6588688669 0 -1.2599941447 0.1154152742 -2.6545538101 0 -1.3296434335 2.2044016683 -1.2217729109 0 -0.4024607348 -3.0358776991 -0.6773760712 Gaussian 16 14-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2567,-.5681,1.0403;1.5827,-1.9367,1.0772;2.0493,.024,-.0533;-.0864,-.3891,.6782;2.3257,-.1251,2.6938;-1.8658,1.241,1.4539;1.6196,-.7822,-1.5557;-1.8822,1.8235,-.4229;.2766,1.2907,2.6033;-2.4914,.181,.4833;-.5139,2.4722,3.27;1.8639,-1.4131,-2.9588;.5662,2.631,.9167;1.4692,1.8543,-.0623;-3.3163,-1.894,-.756;-1.7689,-2.0077,-.5449;-.3844,-.3178,-2.6783;-1.816,-.4703,-2.0991;-.4081,2.4092,-.8302;-1.246,1.4134,-1.881;.1407,-2.642,-1.3801;.1497,-2.9179,.1107;1.4991,.1211,2.2733;-2.5118,1.1264,.7309;-.3939,1.9969,2.4425;1.1778,-1.2178,-2.313;.8913,2.634,-.004;-2.5184,-1.3646,-.6589;-1.26,.1154,-2.6546;-1.3296,2.2044,-1.2218;-.4025,-3.0359,-.6774; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9-agua-BF3/ CONF56 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1135.3401092251 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) -0.0365252910 0.000000 1.407315 0.000000 1.474677 2.310810 0.000000 1.402567 2.310868 2.294967 0.000000 2.018208 2.539150 2.764986 3.154523 0.000000 3.632366 4.704413 4.368124 2.534774 4.579624 0.000000 2.629938 2.875081 1.758308 2.838180 4.357554 5.029809 0.000000 4.208792 5.328689 4.339539 3.054996 5.587347 1.965218 4.509522 0.000000 2.618953 3.801435 3.435768 2.580643 2.492345 2.431811 4.837135 3.755373 0.000000 3.862660 4.629886 4.574999 2.479340 5.309005 1.567472 4.688932 1.972340 3.658977 0.000000 4.165357 5.351854 4.858768 3.884233 3.891253 2.577185 6.199183 3.991339 1.570125 4.114121 0.000000 4.132244 4.079503 3.246789 4.252049 5.815849 6.358186 1.557722 5.562331 6.384930 5.775636 7.716677 0.000000 3.275119 4.682146 3.152268 3.098983 3.721607 2.852260 4.344197 2.905417 2.173702 3.941994 2.594156 5.749617 0.000000 2.669978 3.960099 1.920006 2.828593 3.499663 3.714473 3.033751 3.370936 2.974125 4.334069 3.926631 4.384201 1.541800 0.000000 5.088922 5.230924 5.741254 3.841056 6.845640 4.100645 5.122444 3.998398 5.859711 2.553775 6.567004 5.649629 6.192499 6.118159 0.000000 3.706639 3.724111 4.352860 2.635574 5.549678 3.815513 3.742379 3.834783 4.997446 2.523808 6.016441 4.401958 5.394977 5.062850 1.565932 0.000000 4.072314 4.538036 3.595853 3.370411 6.020073 4.658207 2.343538 3.451806 5.560526 3.831940 6.571325 2.516602 4.745790 3.872594 3.843941 3.053486 0.000000 4.393985 4.877531 4.401146 3.272831 6.343924 3.943932 3.492324 2.841709 5.439951 2.747571 6.259459 3.894814 4.938397 4.510520 2.466166 2.186645 1.551822 0.000000 3.890330 5.146622 3.511616 3.195149 5.129831 2.950673 3.850065 1.637640 3.675429 3.321158 4.101977 4.929801 2.012460 2.102846 5.194266 4.630502 3.294280 3.447265 0.000000 4.327142 5.289180 4.016193 3.338147 6.004463 3.396422 3.624670 1.642885 4.737402 2.942790 5.309423 4.338419 3.548774 3.297648 4.060910 3.709777 2.091599 1.980082 1.672700 0.000000 3.377132 2.935165 3.537040 3.060073 5.263658 5.209200 2.382628 4.994963 5.599372 4.286074 6.943183 2.640364 5.767248 4.870127 3.591744 2.178692 2.713505 3.010374 5.110622 4.315138 0.000000 2.758839 1.987559 3.505737 2.602452 4.382611 4.812778 3.082048 5.186009 4.893036 4.088749 6.282914 3.824254 5.622591 4.954275 3.716571 2.222439 3.850277 3.839061 5.438250 4.967443 1.516218 0.000000 1.433193 2.381626 2.392686 2.306203 0.959596 3.639815 3.935891 4.647706 1.723768 4.374038 3.251659 5.464564 3.001671 2.908510 6.035346 4.811803 5.315830 5.518835 4.301634 5.144301 4.777830 3.966540 0.000000 4.143519 5.125130 4.757485 2.860402 5.368530 0.976258 5.093134 1.487887 3.362756 0.977462 3.499956 6.261767 3.431104 4.124021 3.461301 3.464372 4.270132 3.323038 2.916878 2.916711 5.068884 4.881043 4.413254 0.000000 3.357064 4.609090 4.011267 2.983303 3.458716 1.927473 5.269034 3.233535 0.986994 3.396365 0.961821 6.774908 1.911012 3.124974 5.823148 5.181799 5.619576 5.360513 3.298547 4.445140 6.034706 5.466972 2.670325 2.858765 0.000000 3.416523 3.489108 2.721670 3.351413 5.251596 5.431226 0.978989 4.710130 5.592362 4.820692 6.902676 0.962254 5.061376 3.819382 4.804061 3.526048 1.839568 3.093138 4.227119 3.603374 1.993547 3.134001 4.788462 5.326690 5.951334 0.000000 3.387833 4.747379 2.855742 3.249646 4.116828 3.415777 3.822076 2.919744 2.996715 4.206822 3.566431 5.104469 0.976396 0.972273 6.226712 5.377153 4.182340 4.621191 1.556154 3.095336 5.503929 5.602381 3.445234 3.793962 2.836000 4.499907 0.000000 4.215852 4.490019 4.812384 2.941791 6.020223 3.417456 4.274016 3.259577 5.050272 1.922082 5.846007 4.949412 5.287967 5.159335 0.962408 0.994135 3.118979 1.835113 4.327209 3.290981 3.036969 3.181791 5.190933 2.852522 5.042995 4.052155 5.295686 0.000000 4.522503 5.120330 4.210255 3.569170 6.443637 4.302696 3.210230 2.878343 5.602491 3.371468 6.419600 3.491064 4.734654 4.146334 3.445406 3.035965 0.977164 0.980147 3.052132 1.511063 3.345095 4.339949 5.647676 3.748421 5.501793 2.799460 4.242264 2.785148 0.000000 4.415102 5.560155 4.187679 3.446976 5.841271 2.893919 4.210640 1.043334 4.248101 2.889808 4.573064 5.128568 2.889510 3.049702 4.578263 4.288647 3.062046 2.856585 1.022022 1.033104 5.067045 5.495652 4.955529 2.524422 3.787531 4.380547 2.569092 3.803714 2.534083 0.000000 3.434106 2.868367 3.970293 2.990473 5.223072 4.997529 3.152674 5.086073 5.472074 4.007436 6.777417 3.602007 5.965967 5.272089 3.130632 1.715191 3.375209 3.256047 5.447213 4.685776 0.971630 0.969477 4.721128 4.874130 5.921333 2.911698 5.854437 2.696429 3.817754 5.349445 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3975,-1.7225,-.1424;.576,-2.6323,-.5954;-.2415,-1.6333,1.3213;-.1373,-.4345,-.6329;-1.9237,-3.022,-.3779;-1.6528,1.4178,-1.4679;1.3849,-1.068,1.6772;-.8888,2.4545,.0165;-2.6886,-.7096,-.9065;-.1512,1.8062,-1.694;-3.9149,.1974,-1.2792;2.7329,-.9923,2.4543;-2.6579,.3628,.984;-1.5518,-.3191,1.8139;2.3161,1.9864,-2.3281;2.0783,.6283,-1.5858;1.9971,1.1791,1.4165;1.9158,2.005,.1053;-1.251,1.728,1.4388;.2793,2.346,1.1667;2.8617,-.8388,-.1784;2.1137,-1.572,-1.2747;-1.7399,-2.0866,-.4883;-1.0237,2.1637,-1.4364;-3.0388,.2129,-.8826;2.2543,-.619,1.7076;-2.1094,.4767,1.7838;1.7555,1.5649,-1.6691;1.7604,2.0621,1.0713;-.7325,2.5164,1.0462;2.7757,-.8756,-1.1456; 0.5208350 0.4961690 0.3813821 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= 2.55D-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= 741 741 741 741 741 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00349682818 -1013.04527351582 -0.041776687644 -1013.04548294177 -0.000209425947 -1013.04578316331 -0.000300221541 -1013.04579662577 -0.000013462462 -1013.04579790273 -0.000001276961 -1013.04579798218 -0.000000079451 -1013.04579799945 -0.000000017270 -1013.04579799956 -0.000000000109 -1013.04579800 9 1.009724734497e+03 -4.673282230071e+03 1.515208113641e+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. PT3049.800S Thu Mar 14 11:09:30 2024 -24.64754 -24.63725 -24.63345 -19.17950 -19.15944 -19.14903 -19.14395 -19.14298 -19.13842 -19.13835 -19.12601 -19.12056 -6.84243 -1.19316 -1.15051 -1.14838 -1.08689 -1.04820 -1.04008 -1.03574 -1.02981 -1.02645 -1.01889 -1.01073 -1.00624 -0.58684 -0.57990 -0.57248 -0.57073 -0.56440 -0.55582 -0.55141 -0.54980 -0.54531 -0.53181 -0.52069 -0.49779 -0.49158 -0.45880 -0.44616 -0.43895 -0.43610 -0.42255 -0.42072 -0.41405 -0.40907 -0.40308 -0.40114 -0.38849 -0.38535 -0.38099 -0.36807 -0.35805 -0.35382 -0.34794 -0.34266 -0.34052 -0.33809 -0.33618 -0.32251 -0.32063 -0.01822 -0.00311 0.01272 0.02114 0.03974 0.05874 0.06515 0.07487 0.07707 0.09139 0.09976 0.10781 0.12033 0.12659 0.12988 0.13190 0.14011 0.14359 0.14647 0.15321 0.15696 0.16325 0.17135 0.17838 0.17999 0.18388 0.19584 0.19710 0.20142 0.20321 0.20647 0.21000 0.21691 0.22064 0.22435 0.23364 0.23641 0.23821 0.24263 0.24386 0.25025 0.25465 0.25791 0.26165 0.26951 0.27082 0.27564 0.27995 0.28283 0.28994 0.29523 0.30034 0.30555 0.31104 0.31944 0.32336 0.33662 0.35076 0.36313 0.37654 0.39310 0.39507 0.40132 0.41015 0.41440 0.42131 0.42857 0.43399 0.43758 0.44055 0.45089 0.46287 0.46732 0.48115 0.49006 0.49834 0.49974 0.50115 0.51094 0.51475 0.52165 0.53112 0.53762 0.54377 0.55216 0.55669 0.56637 0.56775 0.56978 0.57921 0.58355 0.59698 0.60842 0.61397 0.61826 0.62711 0.63233 0.63969 0.64198 0.66057 0.66805 0.68388 0.70346 0.70735 0.71460 0.72546 0.74005 0.74981 0.75925 0.77284 0.77999 0.79248 0.80563 0.81515 0.82467 0.82931 0.83522 0.84460 0.85280 0.85785 0.87427 0.87916 0.88572 0.89148 0.89846 0.90590 0.91060 0.91536 0.92724 0.93131 0.94076 0.94388 0.94638 0.95029 0.95954 0.96733 0.96858 0.97809 0.98627 0.99110 0.99721 0.99982 1.00685 1.01157 1.01883 1.02172 1.02515 1.03392 1.04630 1.04649 1.05794 1.06525 1.07248 1.07652 1.08987 1.09536 1.10340 1.10969 1.11953 1.11976 1.13262 1.14185 1.14327 1.15051 1.16471 1.17300 1.17711 1.18318 1.20047 1.21124 1.21944 1.22264 1.23851 1.24446 1.24958 1.25915 1.26652 1.27918 1.29128 1.29489 1.29829 1.30738 1.31959 1.32921 1.33732 1.34405 1.34628 1.36128 1.37115 1.37440 1.37905 1.38792 1.39520 1.40723 1.41053 1.41761 1.42297 1.42732 1.44421 1.45284 1.46608 1.47103 1.48021 1.48646 1.49288 1.50217 1.50325 1.51384 1.51495 1.53744 1.54166 1.55248 1.55850 1.57038 1.58164 1.58224 1.60636 1.60989 1.62116 1.63708 1.65379 1.65692 1.67727 1.68172 1.68587 1.71497 1.72172 1.73115 1.74724 1.76207 1.76753 1.78663 1.79469 1.80410 1.81074 1.83068 1.84980 1.85355 1.87294 1.91474 1.92211 1.92961 1.95744 1.96304 1.98750 2.00422 2.03020 2.03282 2.04416 2.06611 2.07959 2.10534 2.11826 2.13560 2.14721 2.15378 2.16964 2.22137 2.22650 2.23967 2.24737 2.29517 2.30051 2.31826 2.35593 2.36605 2.39129 2.39932 2.53464 2.58598 2.61921 2.68055 2.68584 2.71011 2.73605 2.74091 2.74829 2.75797 2.78023 2.78908 2.80564 2.84123 2.84630 2.85368 2.86431 2.88644 2.90923 2.92170 2.96114 2.98427 2.99507 3.02063 3.03526 3.05576 3.13585 3.15566 3.17484 3.19564 3.22365 3.25187 3.26442 3.26602 3.27823 3.28290 3.29236 3.30509 3.31242 3.32948 3.34819 3.36689 3.37129 3.38386 3.39334 3.41253 3.41988 3.42761 3.42795 3.44300 3.44644 3.45202 3.45747 3.46138 3.48198 3.49061 3.49246 3.49308 3.49689 3.51688 3.52008 3.53158 3.53910 3.57098 3.57215 3.58459 3.59844 3.60075 3.61118 3.61677 3.67122 3.73949 3.78634 3.81321 3.82703 3.86435 3.88588 3.90657 3.92192 3.93535 3.97530 4.01036 4.03603 4.04893 4.05610 4.07106 4.08086 4.09846 4.10847 4.12761 4.13154 4.15406 4.17354 4.18630 4.19776 4.22498 4.24699 4.25669 4.28184 4.29179 4.30244 4.32216 4.34803 4.35087 4.37638 4.38667 4.39970 4.41946 4.42326 4.62214 4.62953 4.63705 4.64234 4.66005 4.67562 4.68422 4.69426 4.70701 4.72324 4.73042 4.74303 4.74891 4.78065 4.79702 4.80093 4.82030 4.83039 4.84019 4.85994 4.86181 4.87468 4.88682 4.89407 4.90472 4.90796 4.92942 4.93503 4.97001 4.99500 5.00566 5.01879 5.02823 5.04682 5.06590 5.06753 5.07765 5.08236 5.10532 5.11236 5.11792 5.14119 5.15136 5.16314 5.17121 5.17914 5.18135 5.19850 5.21829 5.23470 5.24603 5.25617 5.26240 5.26741 5.27224 5.28699 5.29574 5.29874 5.31393 5.31745 5.33335 5.34539 5.35219 5.37305 5.38067 5.38634 5.39228 5.39632 5.41316 5.41774 5.43004 5.43934 5.44626 5.46169 5.46472 5.47081 5.52120 5.52917 5.54068 5.54970 5.55685 5.57141 5.57352 5.57654 5.58608 5.59536 5.60010 5.60842 5.61143 5.61702 5.62844 5.64617 5.67238 5.69130 5.70392 5.71375 5.73353 5.74591 5.75046 5.75607 5.76757 5.78584 5.79061 5.82730 5.88616 5.91042 5.92326 5.96063 6.01456 6.14667 6.48264 6.51828 6.55478 6.58920 6.63581 6.64280 6.65940 6.66702 6.67069 6.68835 6.70599 6.71748 6.72064 6.73382 6.76599 6.77360 6.84002 6.86820 6.89657 6.93594 6.94937 6.95335 6.96289 6.98158 6.99537 6.99724 7.00917 7.03123 7.03791 7.04164 7.05746 7.07158 7.09134 7.11037 7.12080 7.13072 7.13593 7.15776 7.19490 7.23222 7.32811 7.38766 7.42721 7.46468 7.49476 7.66888 8.04618 8.11387 14.34540 14.35236 14.36207 14.37709 14.37994 14.39275 14.40105 14.40388 14.40945 14.41557 14.41952 14.42351 14.43132 14.43540 14.44215 14.44740 14.45180 14.45857 14.46860 14.47101 14.47624 14.48395 14.48681 14.50043 14.50138 14.50368 14.56155 14.66033 14.66619 14.67324 14.67611 14.68347 14.69046 14.70532 14.71833 14.83963 14.85840 15.00635 15.04142 15.04408 15.04653 15.04853 15.05487 15.06459 15.10347 16.11164 19.36354 19.37215 19.39789 19.40025 19.41580 19.42362 19.45408 19.45920 19.48639 19.50670 19.52440 19.56243 19.60474 19.65509 19.69551 50.00500 50.01263 50.02439 50.03495 50.05352 50.06074 50.07296 50.09716 50.19039 67.00699 67.07092 67.09590 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.139880 -0.383431 -0.543125 -0.334591 0.240643 0.355053 0.318743 0.566334 0.419786 0.358934 0.267045 0.273850 0.332498 0.304156 0.281338 0.477338 0.378173 0.356619 0.562558 0.577672 0.294270 0.262940 -0.896334 -0.686138 -0.695736 -0.631148 -0.657252 -0.766655 -0.728936 -0.863346 -0.581137 -0.00000 -0.6917 -0.5417 -0.0089 0.8786 -68.3144 -85.9068 -76.7478 6.1746 8.7109 -7.2103 8.6753 -8.9171 0.2419 6.1746 8.7109 -7.2103 -46.9151 -33.4395 -0.5567 -6.2829 -9.0920 -12.6609 30.0857 -6.5347 -6.1896 -26.6394 -1390.6557 -1434.0139 -733.3331 20.9503 166.0955 83.2947 -32.0572 45.9622 -51.4641 -476.6063 -337.9557 -374.5589 -75.7349 -28.4550 11.9532 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES12 LAMSABHI 14-Mar-2024 0 Single Point 9-agua-BF3/ CONF56 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.045798 RMSD=9.309e-09 Dipole=0.1991609,0.1052557,0.2621979 Quadrupole=1.0633139,-7.7092105,6.6458966,2.6739661,-2.57464,8.2705978 PG=C01 [X(B1F3H18O9)] 0 1.25670304 -0.5681249189 1.0403131791 0 1.5826689738 -1.9366717404 1.077199325 0 2.0492666948 0.0239833257 -0.0532693128 0 -0.0864314463 -0.3890899515 0.6781925763 0 2.3257473059 -0.1251339742 2.6938150217 0 -1.8658181641 1.2409922942 1.4538817766 0 1.6196393975 -0.782192434 -1.5556506891 0 -1.8822239656 1.8235161806 -0.4229444708 0 0.2766051712 1.2907105294 2.6033406875 0 -2.4914448799 0.1810400464 0.4832828293 0 -0.5138822594 2.4722504612 3.2699640474 0 1.863875471 -1.4131164295 -2.9587835634 0 0.566203418 2.6309896357 0.9166974146 0 1.4692210675 1.8542535357 -0.0622747678 0 -3.3163407684 -1.8939566173 -0.7559525892 0 -1.7688704956 -2.0076512992 -0.5448814982 0 -0.3844105064 -0.3177599526 -2.6782622846 0 -1.8160093172 -0.4702590005 -2.0991078489 0 -0.4081054325 2.4091891398 -0.8301636521 0 -1.2459620844 1.413412983 -1.8810445698 0 0.1407408408 -2.6420238029 -1.3801393336 0 0.1496705029 -2.9179257626 0.11073842 0 1.4991103421 0.1211298883 2.2732807113 0 -2.5118058909 1.1263880195 0.7309392984 0 -0.3939264684 1.9968747944 2.4424812908 0 1.1778226232 -1.2177521234 -2.3129523531 0 0.8913203404 2.6339630322 -0.0039759856 0 -2.518444197 -1.3646501023 -0.6588688669 0 -1.2599941447 0.1154152742 -2.6545538101 0 -1.3296434335 2.2044016683 -1.2217729109 0 -0.4024607348 -3.0358776991 -0.6773760712