Gaussian 16 GINC-CIBELES2-061 LAMSABHI Optimization 8h2O-BF3/ CONF116 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4917,-1.6138,.2441;2.4198,-.5574,.1919;.903,-1.8126,-1.0245;2.1126,-2.7889,.6649;.4142,-1.2461,1.2168;.4279,-.2916,1.5871;-.5452,-1.4348,.8977;-.9313,-.086,-3.1612;-1.6828,1.4125,-1.4127;-2.0132,-1.5533,.499;-2.35,-.7009,.8753;.2234,1.1119,2.1672;.3607,1.8295,1.4902;-2.0626,-1.4434,-.4604;.7876,1.3214,2.9222;-.667,.1973,-2.2767;-.3241,-.5986,-1.8374;-2.0785,2.1054,-.8418;-2.6698,2.6182,-1.4061;.3742,2.9552,.2287;.9567,2.5392,-.4434;-.5243,2.8144,-.1327;1.788,1.5252,-1.7129;.9664,1.1264,-2.0602;2.157,.8311,-1.1452;-2.5928,.8754,1.5904;-2.5245,1.3827,.7546;-1.7155,.9873,1.9989; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084393/Gau-17421.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084393/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF11 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 8h2O-BF3/ CONF116 water 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 2 3 5 5 6 7 8 9 9 10 10 11 12 12 13 16 16 18 18 18 20 20 21 23 23 26 26 2 3 4 5 25 17 6 7 12 10 16 16 18 11 14 26 13 15 20 17 24 19 22 27 21 22 23 24 25 27 28 1.4072 1.4126 1.394 1.4975 1.9455 1.9079 1.0239 1.0285 1.5324 1.5259 0.9657 1.8042 0.9811 0.9908 0.9669 1.7478 0.9961 0.9655 1.6907 0.9716 1.8915 0.965 1.8496 1.8083 0.9818 0.9787 1.825 0.9771 0.9697 0.9801 0.9742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 6 7 7 11 6 6 13 8 8 8 9 9 17 3 9 9 9 19 19 22 13 13 21 21 21 24 2 11 11 27 1 1 1 1 1 1 2 3 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 17 18 18 18 18 18 18 20 20 20 23 23 23 25 26 26 26 3 4 5 4 5 5 25 17 6 7 7 11 14 14 13 15 15 9 17 24 17 24 24 16 19 22 27 22 27 27 21 22 22 24 25 25 23 27 28 28 110.3151 110.5047 108.3206 109.762 108.5427 109.3519 118.1779 124.1356 117.0147 115.1263 107.2 99.2647 107.4337 105.1704 112.5897 114.6297 107.1356 118.8235 105.6907 119.0339 122.2707 95.7684 92.6294 160.1893 106.3946 98.9118 109.3237 122.3742 125.2769 91.2585 103.4991 99.9255 103.3543 95.2245 99.4341 103.644 164.723 96.2146 98.6319 103.6132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 16 10 12 20 18 16 18 5 5 16 10 12 20 18 16 18 6 7 9 11 13 21 22 24 27 6 7 9 11 13 21 22 24 27 12 10 18 26 20 23 20 23 26 12 10 18 26 20 23 20 23 26 8 3 6 2 2 5 1 1 1 8 3 6 2 2 5 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.5895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 184.3792 171.5339 168.3218 180.8637 172.3145 165.5602 167.7418 167.6783 171.1803 185.6133 172.787 182.3972 170.9799 172.13 178.8062 188.1538 179.6494 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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 14 14 6 6 15 15 8 8 8 17 17 17 24 24 24 8 9 24 8 8 9 9 17 17 9 9 19 19 27 27 9 9 19 19 22 22 13 13 22 22 21 24 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 23 23 2 2 2 3 3 3 5 5 5 5 5 5 25 17 10 10 10 10 12 12 12 12 26 26 26 26 20 20 20 20 18 18 18 18 18 18 18 18 18 17 17 17 23 23 23 23 23 23 20 20 20 20 20 20 26 26 26 26 26 26 23 23 23 23 25 25 25 25 25 17 17 17 6 7 6 7 6 7 23 16 11 14 11 14 13 15 13 15 27 28 27 28 21 22 21 22 19 22 27 19 22 27 19 22 27 3 3 3 21 25 21 25 21 25 13 21 13 21 13 21 11 28 11 28 11 28 24 25 24 25 2 2 26.9196 148.4787 -91.7523 -70.1074 167.8939 48.4288 7.74 135.0214 -112.0492 15.2322 128.2291 -104.4895 50.6142 71.2771 -137.8475 -29.4809 -6.9973 101.3693 42.5833 -82.9225 -87.6337 146.8605 96.4883 -7.7381 -12.2885 -116.515 -27.3027 78.2446 102.194 -152.2587 -16.888 -143.1787 124.8602 -155.3428 78.3665 -13.5946 110.16 -16.1307 -108.0918 112.5662 -107.1121 -8.6015 143.9696 -116.5111 14.7749 114.2942 -107.5433 -8.0241 -87.7418 16.4988 157.7093 -98.0501 21.651 125.8916 -13.617 85.251 114.0942 -147.0378 -112.7105 -13.8425 88.9031 -15.1879 -12.7465 -116.8375 46.7299 -51.0473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 955.5313443082 28 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= 360 RedAO= T EigKep= 1.70D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 4 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00254 0.00264 0.00325 0.00443 0.00581 0.00651 0.00802 0.00985 0.01036 0.01201 0.01460 0.02035 0.02301 0.02427 0.02726 0.02955 0.03220 0.03546 0.03873 0.04071 0.04145 0.04419 0.04622 0.04905 0.04976 0.05031 0.05279 0.05311 0.05480 0.05644 0.05700 0.05867 0.06376 0.06455 0.06642 0.06903 0.06946 0.07029 0.07386 0.07635 0.08033 0.08228 0.08607 0.09175 0.09928 0.10244 0.10499 0.10640 0.10847 0.11276 0.11362 0.12131 0.13016 0.13657 0.13901 0.16324 0.19366 0.32919 0.37991 0.40204 0.41627 0.43064 0.45671 0.46695 0.47036 0.47938 0.48626 0.49476 0.50363 0.50561 0.51176 0.52526 0.52776 0.54187 0.54303 0.54417 0.54507 -1.01794052e-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 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 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 2.65911 2.66937 2.63464 2.82960 3.67645 3.60588 1.93492 1.94349 2.89610 2.88410 1.82492 3.40896 1.85402 1.87223 1.82717 3.30334 1.88245 1.82458 3.19506 1.83606 3.57481 1.82354 3.49435 3.41702 1.85538 1.84947 3.44923 1.84651 1.83247 1.85210 1.84102 1.92534 1.92865 1.89063 1.91569 1.89448 1.90848 2.06246 2.16658 2.04236 2.00882 1.87075 1.73261 1.87511 1.83560 1.96490 2.00053 1.87002 2.07418 1.84454 2.07706 2.13410 1.67175 1.61640 2.79584 1.85694 1.72648 1.90831 2.13498 2.18654 1.59324 1.80593 1.74338 1.80390 1.66161 1.73537 1.80907 2.87503 1.67945 1.72086 1.80807 3.11668 3.21877 2.99370 2.93780 3.15788 3.00748 2.88998 2.92766 2.92558 2.98809 3.23968 3.01550 3.18305 2.98401 3.00450 3.12049 3.28394 3.13521 0.46948 2.59104 -1.60183 -1.22381 2.93014 0.84515 0.13557 2.35624 -1.95520 0.26548 2.23848 -1.82403 0.88346 1.24425 -2.40597 -0.51456 -0.12265 1.76876 0.74197 -1.44834 -1.52973 2.56315 1.68459 -0.13412 -0.21400 -2.03271 -0.47597 1.36596 1.78448 -2.65677 -0.29536 -2.49859 2.17905 -2.71232 1.36763 -0.23791 1.92180 -0.28144 -1.88698 1.96436 -1.86928 -0.14978 2.51281 -2.03357 0.25757 1.99439 -1.87734 -0.14053 -1.53110 0.28771 2.75309 -1.71128 0.37847 2.19728 -0.23734 1.48758 1.99211 -2.56616 -1.96707 -0.24215 1.55155 -0.26527 -0.22185 -2.03866 0.81571 -0.89044 0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00003 0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 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 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00002 -0.00006 -0.00000 0.00003 -0.00000 0.00001 0.00000 -0.00004 -0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00000 0.00007 -0.00001 0.00000 -0.00000 -0.00003 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00003 0.00002 0.00003 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00004 0.00001 -0.00003 0.00002 -0.00001 -0.00000 -0.00001 -0.00003 0.00007 -0.00001 -0.00002 0.00003 0.00006 -0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00004 0.00004 0.00004 -0.00009 -0.00079 0.00001 0.00001 0.00013 -0.00010 -0.00002 -0.00000 0.00005 0.00015 0.00039 0.00006 0.00008 -0.00000 0.00007 -0.00010 0.00003 0.00052 -0.00003 -0.00003 -0.00003 0.00004 0.00003 0.00004 -0.00007 0.00002 -0.00007 0.00002 -0.00007 0.00002 0.00002 0.00005 -0.00019 -0.00024 -0.00039 -0.00044 0.00002 0.00006 -0.00002 0.00002 0.00034 0.00030 0.00034 0.00031 -0.00007 -0.00005 -0.00001 0.00001 -0.00001 -0.00010 -0.00008 0.00003 -0.00006 -0.00005 0.00001 -0.00008 -0.00006 -0.00001 -0.00003 -0.00006 -0.00003 -0.00001 0.00002 0.00004 0.00000 0.00002 0.00009 0.00012 0.00009 0.00013 0.00005 0.00008 0.00022 0.00024 -0.00001 0.00000 0.00020 0.00021 0.00003 0.00003 -0.00003 -0.00002 0.00001 -0.00003 -0.00000 0.00000 -0.00001 0.00003 -0.00004 0.00002 -0.00001 -0.00001 -0.00002 0.00005 -0.00000 -0.00005 -0.00001 0.00001 -0.00000 0.00006 0.00000 0.00000 0.00005 -0.00000 0.00002 -0.00000 -0.00006 0.00004 0.00000 0.00001 0.00006 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00004 -0.00002 0.00005 -0.00000 -0.00000 0.00005 -0.00008 0.00008 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00003 0.00001 -0.00005 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00000 0.00003 -0.00008 0.00002 0.00004 0.00001 -0.00006 0.00001 -0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00022 0.00034 0.00009 0.00042 -0.00092 0.00052 -0.00005 0.00007 0.00007 -0.00072 -0.00031 -0.00007 -0.00018 0.00044 -0.00020 0.00017 -0.00000 -0.00045 0.00021 0.00019 0.00016 0.00001 0.00003 0.00001 0.00013 0.00013 0.00010 0.00009 0.00009 0.00009 -0.00028 -0.00025 0.00021 0.00025 0.00034 0.00037 0.00041 0.00016 0.00030 0.00005 -0.00050 -0.00053 -0.00059 -0.00062 0.00026 0.00027 -0.00017 -0.00016 -0.00002 0.00011 0.00006 -0.00008 0.00005 -0.00000 -0.00007 0.00005 0.00000 -0.00002 0.00001 0.00003 0.00017 0.00014 0.00016 0.00012 0.00017 0.00014 -0.00023 -0.00023 -0.00021 -0.00021 -0.00019 -0.00020 0.00025 0.00024 0.00046 0.00044 0.00027 0.00026 -0.00016 -0.00015 -0.00015 -0.00014 -0.00007 -0.00001 0.00001 0.00001 -0.00003 0.00003 -0.00004 -0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00002 0.00000 0.00000 0.00004 0.00000 -0.00000 -0.00000 0.00001 0.00003 0.00000 0.00001 0.00003 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00003 -0.00002 0.00004 -0.00000 0.00001 0.00006 -0.00005 0.00011 0.00002 0.00000 0.00000 -0.00000 0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00005 0.00013 -0.00045 0.00010 0.00044 -0.00079 0.00041 -0.00007 0.00007 0.00012 -0.00057 0.00008 -0.00001 -0.00010 0.00043 -0.00013 0.00007 0.00003 0.00007 0.00017 0.00016 0.00013 0.00005 0.00006 0.00005 0.00006 0.00014 0.00003 0.00011 0.00003 0.00011 -0.00026 -0.00020 0.00002 0.00001 -0.00006 -0.00006 0.00043 0.00022 0.00027 0.00007 -0.00016 -0.00023 -0.00025 -0.00032 0.00019 0.00022 -0.00018 -0.00015 -0.00003 0.00001 -0.00002 -0.00005 -0.00002 -0.00005 -0.00006 -0.00003 -0.00006 -0.00003 -0.00003 -0.00002 0.00015 0.00013 0.00017 0.00016 0.00018 0.00016 -0.00014 -0.00011 -0.00011 -0.00009 -0.00014 -0.00011 0.00047 0.00047 0.00044 0.00045 0.00047 0.00047 -0.00013 -0.00012 -0.00018 -0.00016 -0.00006 -0.00004 2.65911 2.66938 2.63461 2.82964 3.67641 3.60588 1.93492 1.94349 2.89606 2.88409 1.82491 3.40894 1.85401 1.87224 1.82716 3.30336 1.88245 1.82458 3.19510 1.83606 3.57481 1.82353 3.49436 3.41705 1.85538 1.84948 3.44926 1.84650 1.83246 1.85210 1.84102 1.92537 1.92863 1.89060 1.91568 1.89451 1.90848 2.06247 2.16664 2.04231 2.00893 1.87077 1.73262 1.87511 1.83559 1.96493 2.00054 1.87001 2.07418 1.84456 2.07704 2.13409 1.67175 1.61640 2.79585 1.85693 1.72647 1.90831 2.13497 2.18655 1.59326 1.80597 1.74338 1.80391 1.66160 1.73535 1.80904 2.87503 1.67944 1.72086 1.80812 3.11681 3.21833 2.99380 2.93823 3.15710 3.00789 2.88991 2.92772 2.92570 2.98752 3.23976 3.01549 3.18295 2.98445 3.00438 3.12056 3.28397 3.13529 0.46966 2.59121 -1.60170 -1.22376 2.93020 0.84520 0.13563 2.35639 -1.95517 0.26559 2.23851 -1.82392 0.88320 1.24405 -2.40595 -0.51455 -0.12270 1.76870 0.74239 -1.44812 -1.52946 2.56322 1.68443 -0.13435 -0.21425 -2.03303 -0.47578 1.36618 1.78431 -2.65692 -0.29538 -2.49858 2.17903 -2.71237 1.36761 -0.23796 1.92173 -0.28147 -1.88704 1.96432 -1.86930 -0.14981 2.51295 -2.03344 0.25775 1.99454 -1.87716 -0.14037 -1.53125 0.28759 2.75298 -1.71137 0.37833 2.19717 -0.23687 1.48805 1.99255 -2.56571 -1.96660 -0.24168 1.55141 -0.26539 -0.22202 -2.03883 0.81565 -0.89048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.001559 0.000286 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.413358e-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 1 1 1 1 2 3 5 5 6 7 8 9 9 10 10 11 12 12 13 16 16 18 18 18 20 20 21 23 23 26 26 2 3 4 5 25 17 6 7 12 10 16 16 18 11 14 26 13 15 20 17 24 19 22 27 21 22 23 24 25 27 28 1.4071 1.4126 1.3942 1.4974 1.9455 1.9081 1.0239 1.0285 1.5325 1.5262 0.9657 1.8039 0.9811 0.9907 0.9669 1.7481 0.9961 0.9655 1.6908 0.9716 1.8917 0.965 1.8491 1.8082 0.9818 0.9787 1.8253 0.9771 0.9697 0.9801 0.9742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 6 7 7 11 6 6 13 8 8 8 9 9 17 3 9 9 9 19 19 22 13 13 21 21 21 24 2 11 11 27 1 1 1 1 1 1 2 3 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 17 18 18 18 18 18 18 20 20 20 23 23 23 25 26 26 26 3 4 5 4 5 5 25 17 6 7 7 11 14 14 13 15 15 9 17 24 17 24 24 16 19 22 27 22 27 27 21 22 22 24 25 25 23 27 28 28 110.314 110.5033 108.3251 109.7612 108.5455 109.348 118.1702 124.1361 117.0187 115.097 107.186 99.2715 107.4357 105.1719 112.5804 114.6219 107.1441 118.8417 105.6846 119.0065 122.2747 95.7844 92.6128 160.1897 106.395 98.9201 109.3381 122.3252 125.2796 91.2858 103.4724 99.8884 103.3561 95.2031 99.4292 103.6518 164.7273 96.2255 98.5978 103.5948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 16 10 12 20 18 16 18 5 5 16 10 12 20 18 16 6 7 9 11 13 21 22 24 27 6 7 9 11 13 21 22 24 12 10 18 26 20 23 20 23 26 12 10 18 26 20 23 20 23 8 3 6 2 2 5 1 1 1 8 3 6 2 2 5 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 178.5725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 184.4222 171.5267 168.3235 180.9335 172.316 165.5835 167.7423 167.6234 171.2051 185.62 172.7754 182.3753 170.9713 172.1453 178.7908 188.1559 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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 14 14 6 6 15 15 8 8 8 17 17 17 24 24 24 8 9 24 8 8 9 9 17 17 9 9 19 19 27 27 9 9 19 19 22 22 13 13 22 22 21 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 23 2 2 2 3 3 3 5 5 5 5 5 5 25 17 10 10 10 10 12 12 12 12 26 26 26 26 20 20 20 20 18 18 18 18 18 18 18 18 18 17 17 17 23 23 23 23 23 23 20 20 20 20 20 20 26 26 26 26 26 26 23 23 23 23 25 25 25 25 17 17 17 6 7 6 7 6 7 23 16 11 14 11 14 13 15 13 15 27 28 27 28 21 22 21 22 19 22 27 19 22 27 19 22 27 3 3 3 21 25 21 25 21 25 13 21 13 21 13 21 11 28 11 28 11 28 24 25 24 25 2 26.8994 148.4559 -91.778 -70.1194 167.8849 48.4233 7.7676 135.0029 -112.0245 15.2108 128.2554 -104.5093 50.6186 71.2902 -137.8517 -29.482 -7.0272 101.3425 42.5115 -82.9836 -87.6472 146.8577 96.5201 -7.6844 -12.2613 -116.4658 -27.2711 78.2639 102.2434 -152.2216 -16.9226 -143.1586 124.8506 -155.4045 78.3596 -13.6312 110.1108 -16.1252 -108.116 112.5493 -107.1016 -8.582 143.9733 -116.5147 14.7579 114.2699 -107.5637 -8.0517 -87.7258 16.4844 157.7406 -98.0492 21.6849 125.8951 -13.5985 85.232 114.1396 -147.0299 -112.7048 -13.8743 88.897 -15.1988 -12.7109 -116.8067 46.7367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0315397964 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407176 0.000000 1.412619 2.314281 0.000000 1.394034 2.301683 2.295752 0.000000 1.497464 2.355263 2.362900 2.359916 0.000000 2.164181 2.446440 3.059360 3.150402 1.023913 0.000000 2.146651 3.171610 2.436144 2.991864 1.028490 1.651969 0.000000 4.449898 4.764018 3.303202 5.586601 4.724778 4.943356 4.294586 0.000000 4.688408 4.825618 4.151865 6.031005 4.287195 4.044509 3.839213 2.422338 0.000000 3.514707 4.553895 3.300377 4.310018 2.549902 2.955498 1.525854 4.089094 3.544014 0.000000 3.998865 4.820704 3.927761 4.931410 2.838114 2.896738 1.948514 4.322578 3.185429 0.990800 0.000000 3.568848 3.393062 4.381957 4.587182 2.549497 1.532380 2.947535 5.582196 4.066900 3.858584 3.402595 0.000000 3.832576 3.409252 4.458980 5.008005 3.088240 2.124433 3.439102 5.193656 3.574368 4.249873 3.758864 0.996143 0.000000 3.627474 4.615477 3.041267 4.528656 2.997740 3.423662 2.036454 3.227532 3.034390 0.966894 1.554982 4.319656 4.515401 0.000000 4.035305 3.694422 5.041010 4.872946 3.104832 2.124538 3.670349 6.476424 4.990251 4.688338 4.257246 0.965533 1.578391 5.216280 0.000000 3.780799 4.023899 2.841151 5.029522 3.931533 4.045613 3.571488 0.965685 1.804217 3.547038 3.684399 4.623612 4.231962 2.817577 5.514370 0.000000 2.942847 3.413016 1.907900 4.122624 3.208185 3.519529 2.868612 1.544041 2.463965 3.036995 3.387306 4.388912 4.175805 2.373261 5.251308 0.971606 0.000000 5.268586 5.328558 4.926732 6.617332 4.656617 4.234081 4.232042 3.390841 0.981071 3.897223 3.301188 3.916632 3.385800 3.569274 4.795533 2.773449 3.373520 0.000000 6.160536 6.208299 5.704618 7.509846 5.596828 5.198360 5.123408 3.662769 1.558232 4.632783 4.040322 4.838255 4.265503 4.214279 5.689496 3.260436 4.004593 0.964971 0.000000 4.703697 4.064963 4.957962 6.017182 4.316116 3.519933 4.534849 4.737619 3.050444 5.108770 4.605080 2.679257 1.690723 5.075475 3.177308 3.868734 4.169627 2.807820 3.471676 0.000000 4.243432 3.483290 4.390749 5.563563 4.168867 3.523690 4.455023 4.224154 3.029193 5.143699 4.813755 3.064386 2.144187 4.997803 3.583174 3.388539 3.664672 3.091814 3.753011 0.981833 0.000000 4.880091 4.487994 4.923513 6.243875 4.380597 3.675835 4.372390 4.213071 2.223866 4.657538 4.087378 2.957571 2.094467 4.538978 3.644551 3.386184 3.820280 1.849562 2.502669 0.978683 1.538084 0.000000 3.710957 2.892175 3.521073 4.936688 4.260366 4.005102 4.584829 3.476882 3.485551 5.368341 5.364498 4.204059 3.519831 5.020833 4.746212 2.847499 2.997856 4.005584 4.600110 2.795192 1.825041 3.083105 0.000000 3.618644 3.165376 3.116743 4.906063 4.083202 3.950168 4.194500 2.506695 2.742107 4.754824 4.791142 4.292267 3.669656 4.282301 4.989461 1.891544 2.165775 3.422550 3.984404 2.989006 2.147169 2.964235 0.977132 0.000000 2.889700 1.945451 2.928472 4.047550 3.596028 3.422896 4.075503 3.800441 3.892796 5.077385 5.171404 3.845836 3.342039 4.842284 4.319743 3.107562 2.946018 4.433445 5.153724 3.094831 2.202548 3.485459 0.969682 1.530386 0.000000 4.969082 5.397665 5.126698 6.035219 3.698968 3.238282 3.163791 5.124684 3.183549 2.724999 1.747831 2.884346 3.105372 3.140586 3.660563 4.372959 4.366829 2.773640 3.467343 3.870771 4.416283 3.317714 5.524933 5.104635 5.481457 0.000000 5.036781 5.340995 5.012178 6.237947 3.969876 3.494678 3.446204 4.475335 2.325155 2.991115 2.094360 3.101521 3.010756 3.110629 3.958797 3.747532 3.935149 1.808253 2.493275 3.339409 3.858924 2.614874 4.970487 4.491604 5.082314 0.980078 0.000000 4.486811 4.769937 4.882286 5.540166 3.183635 2.529705 2.906704 5.328587 3.438141 2.965309 2.124862 1.950163 2.297545 3.475146 2.688810 4.472613 4.378158 3.074353 3.894215 3.372418 3.938794 3.049737 5.132360 4.867050 4.990660 0.974179 1.535911 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1788,-.1132,-.0803;-1.9928,1.0213,-.8917;-1.9028,.1986,1.2696;-3.4842,-.5883,-.1969;-1.2225,-1.1747,-.5289;-.5244,-.9063,-1.2282;-.7238,-1.6612,.2276;.6675,1.2583,3.0533;2.2369,.4986,1.3717;.1648,-2.3737,1.243;1.0165,-2.3745,.7368;.6489,-.6702,-2.1852;1.119,.1902,-2.0093;.3089,-1.7643,1.9798;.4126,-.6791,-3.1213;.6802,1.0254,2.1162;-.1576,.5624,1.9491;3.0014,.2624,.8041;3.7934,.506,1.2986;1.9952,1.5381,-1.4859;1.3192,2.0905,-1.0365;2.4912,1.1387,-.7428;.0475,2.8538,.027;.2983,2.3615,.8329;-.7348,2.3805,-.296;2.3409,-2.1559,-.3826;2.7029,-1.348,.0377;1.8357,-1.8129,-1.1416; 0.6677945 0.4541189 0.4057626 -24.65714 -24.65663 -24.64841 -19.16717 -19.14197 -19.13907 -19.13710 -19.13337 -19.12240 -19.11958 -19.11722 -6.87436 -1.21222 -1.17023 -1.16476 -1.06812 -1.03408 -1.02808 -1.02551 -1.01871 -1.01279 -1.00342 -0.99676 -0.60001 -0.58373 -0.55520 -0.54811 -0.54614 -0.54231 -0.53652 -0.52730 -0.52690 -0.52315 -0.51351 -0.50417 -0.45062 -0.43648 -0.43069 -0.42678 -0.41936 -0.41670 -0.40988 -0.40639 -0.40056 -0.39512 -0.39185 -0.37957 -0.37591 -0.36892 -0.34185 -0.33843 -0.33580 -0.32974 -0.32361 -0.31978 -0.31806 -0.00633 0.02244 0.02614 0.03117 0.05451 0.06920 0.07413 0.08211 0.09655 0.10164 0.11609 0.12385 0.12511 0.13017 0.14261 0.14854 0.15181 0.16232 0.16488 0.17329 0.17913 0.18679 0.19507 0.19798 0.20202 0.20599 0.20704 0.21861 0.22018 0.22833 0.23547 0.23719 0.24023 0.24626 0.24865 0.25775 0.26005 0.26598 0.26748 0.27149 0.27359 0.27705 0.28196 0.29117 0.29369 0.29798 0.30300 0.30608 0.31631 0.32003 0.32621 0.33700 0.34642 0.34917 0.36625 0.37686 0.38274 0.40642 0.41377 0.44058 0.45293 0.46084 0.47616 0.49119 0.49365 0.50351 0.51054 0.52539 0.52831 0.54062 0.55222 0.55729 0.56015 0.56605 0.57080 0.57763 0.59380 0.60240 0.61444 0.61918 0.62152 0.64524 0.65689 0.66057 0.68370 0.69090 0.72421 0.79035 0.92058 0.93859 0.94372 0.96427 0.96927 0.97554 0.97822 0.99180 1.00644 1.01181 1.02871 1.03504 1.04108 1.05700 1.06397 1.07726 1.07845 1.09016 1.09660 1.10672 1.11003 1.12100 1.13065 1.13470 1.16297 1.18301 1.23779 1.25762 1.28213 1.28343 1.29979 1.30098 1.30979 1.31403 1.32210 1.33445 1.34065 1.35425 1.35939 1.36942 1.37758 1.38904 1.39190 1.40240 1.41849 1.42478 1.43258 1.43746 1.44253 1.45315 1.46917 1.47512 1.48571 1.49785 1.51045 1.52708 1.53782 1.55362 1.55845 1.57827 1.58957 1.61281 1.63751 1.64395 1.66011 1.66547 1.69125 1.71353 1.71929 1.73738 1.75291 1.75682 1.77610 1.79578 1.83898 1.85806 1.86488 1.98067 2.00776 2.03695 2.04043 2.04259 2.05596 2.05979 2.11272 2.19255 2.20934 2.21320 2.23987 2.26732 2.28470 2.31292 2.32186 2.33513 2.36074 2.38693 2.39326 2.41170 2.46375 2.47195 2.54409 2.56465 2.58310 2.66436 2.68381 2.69651 2.69804 2.71976 2.73397 2.74638 2.76585 2.79437 2.80614 2.82988 2.87583 2.90320 3.07731 3.08266 3.09261 3.10108 3.11553 3.12824 3.13506 3.14770 3.15042 3.16364 3.16569 3.17187 3.19398 3.20566 3.21258 3.29687 3.30155 3.31464 3.31537 3.32610 3.35669 3.36400 3.38089 3.47665 3.62600 3.66955 3.69846 3.72185 3.72372 3.73379 3.75007 3.77401 3.78918 3.79779 3.80266 3.82156 3.83046 3.83636 3.87995 3.89015 3.90966 3.91923 3.92359 3.92647 3.92972 3.94856 3.95815 3.96142 3.97189 4.08971 4.23265 4.24475 4.36520 4.63856 4.64259 4.99792 5.01622 5.02519 5.03140 5.04603 5.05934 5.06068 5.09511 5.36243 5.38077 5.41877 5.43076 5.45192 5.47004 5.51180 5.56466 5.63241 5.65152 5.65817 5.67176 5.70005 5.71614 5.74683 5.76576 6.31206 6.33110 6.33223 6.38382 6.42485 6.44045 6.46732 6.59445 6.63037 14.55305 49.88482 49.90346 49.91891 49.92625 49.93260 49.94297 49.95431 49.97964 66.81696 66.83185 66.84200 1-A. 7.2291 0.0497 4.8161 8.6866 -94.8210 -101.6596 -52.2698 3.2372 12.9558 10.6984 -11.9042 -18.7428 30.6470 3.2372 12.9558 10.6984 95.0117 -4.9001 22.3835 -24.5135 30.6400 45.5111 13.8702 1.1840 9.2551 11.7438 -1795.2467 -1388.9924 -445.5511 43.1507 133.9395 36.2375 47.5978 62.7769 95.5807 -550.1564 -404.2313 -298.8687 29.9692 40.0671 -3.3414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4919,-1.6138,.2443;2.4199,-.5573,.1923;.9033,-1.8124,-1.0243;2.1129,-2.789,.665;.4144,-1.2465,1.217;.4276,-.2919,1.5873;-.5447,-1.4351,.8973;-.9315,-.086,-3.1609;-1.6829,1.4124,-1.4123;-2.0132,-1.5532,.4986;-2.3499,-.7011,.8754;.2228,1.112,2.1667;.3609,1.8293,1.4894;-2.0627,-1.4429,-.4607;.7865,1.3216,2.9221;-.6673,.1974,-2.2763;-.3243,-.5985,-1.8371;-2.0783,2.1054,-.8413;-2.6692,2.6188,-1.4056;.3743,2.9554,.2283;.9566,2.5393,-.4438;-.5244,2.8142,-.1327;1.7882,1.5249,-1.7131;.9664,1.1262,-2.0603;2.1571,.8309,-1.1452;-2.5928,.8753,1.5907;-2.525,1.3829,.755;-1.715,.9871,1.9983; 0.000000 1.407139 0.000000 1.412572 2.314197 0.000000 1.394191 2.301761 2.295830 0.000000 1.497362 2.355216 2.362819 2.359900 0.000000 2.164136 2.446521 3.059161 3.150573 1.023917 0.000000 2.146197 3.171212 2.435521 2.991667 1.028451 1.651791 0.000000 4.450005 4.764207 3.303318 5.586809 4.724886 4.943165 4.294090 0.000000 4.688444 4.825679 4.151894 6.031191 4.287376 4.044310 3.839049 2.422297 0.000000 3.514816 4.553886 3.300347 4.310409 2.550166 2.955276 1.526199 4.088450 3.543437 0.000000 3.998859 4.820616 3.927754 4.931615 2.838245 2.896372 1.948867 4.322285 3.185149 0.990742 0.000000 3.568759 3.392930 4.381535 4.587511 2.549700 1.532548 2.947604 5.581342 4.065884 3.858219 3.402028 0.000000 3.831947 3.408443 4.458079 5.007723 3.088215 2.124479 3.439018 5.192649 3.573586 4.249607 3.758719 0.996147 0.000000 3.627870 4.615663 3.041598 4.529364 2.998218 3.423541 2.036786 3.226830 3.033610 0.966895 1.554950 4.319084 4.514823 0.000000 4.035392 3.694586 5.040796 4.873447 3.104922 2.124600 3.670321 6.475786 4.989305 4.687861 4.256434 0.965526 1.578475 5.215700 0.000000 3.781027 4.024228 2.841394 5.029877 3.931701 4.045447 3.571014 0.965704 1.803943 3.546322 3.683955 4.622720 4.230925 2.816781 5.513711 0.000000 2.943040 3.413254 1.908147 4.122950 3.208290 3.519307 2.868039 1.543990 2.463747 3.036402 3.386946 4.388115 4.174766 2.372741 5.250739 0.971601 0.000000 5.268481 5.328388 4.926679 6.617404 4.656709 4.233741 4.231984 3.390855 0.981107 3.896798 3.301010 3.915375 3.384962 3.568660 4.794225 2.773184 3.373286 0.000000 6.160480 6.208013 5.704682 7.510002 5.597029 5.198043 5.123568 3.662893 1.558267 4.632735 4.040544 4.836892 4.264452 4.214034 5.688003 3.260206 4.004476 0.964973 0.000000 4.703875 4.065035 4.957873 6.017569 4.316785 3.520591 4.535274 4.737261 3.050296 5.108902 4.605387 2.679266 1.690755 5.075299 3.177390 3.868414 4.169368 2.807466 3.470697 0.000000 4.243543 3.483416 4.390533 5.563852 4.169411 3.524281 4.455159 4.223713 3.029033 5.143612 4.813865 3.064354 2.143857 4.997460 3.583411 3.388208 3.664343 3.091498 3.752106 0.981824 0.000000 4.879969 4.487859 4.923231 6.243946 4.380832 3.675908 4.372393 4.212682 2.223614 4.657196 4.087254 2.956852 2.094001 4.538370 3.643895 3.385722 3.819829 1.849129 2.501746 0.978699 1.538107 0.000000 3.710886 2.892247 3.520673 4.936650 4.260694 4.005553 4.584616 3.476734 3.485913 5.368182 5.364627 4.204036 3.519334 5.020568 4.746565 2.847659 2.997757 4.005855 4.599957 2.795418 1.825252 3.083470 0.000000 3.618654 3.165531 3.116492 4.906136 4.083483 3.950411 4.194194 2.506561 2.742381 4.754521 4.791137 4.291903 3.668897 4.281909 4.989426 1.891710 2.165676 3.422726 3.984253 2.988967 2.147046 2.964308 0.977129 0.000000 2.889595 1.945493 2.928102 4.047498 3.596224 3.423223 4.075171 3.800441 3.893018 5.077224 5.171416 3.845731 3.341326 4.842125 4.320024 3.107815 2.946043 4.433507 5.153477 3.094939 2.202680 3.485574 0.969699 1.530479 0.000000 4.969174 5.397624 5.126832 6.035523 3.699259 3.238072 3.164395 5.124645 3.183441 2.725176 1.748053 2.883608 3.105496 3.140604 3.659363 4.372723 4.366691 2.773474 3.467430 3.871171 4.416550 3.317722 5.525364 5.104904 5.481683 0.000000 5.037427 5.341551 5.012821 6.238776 3.970710 3.495034 3.447114 4.475618 2.325320 2.991386 2.094717 3.101064 3.011084 3.110712 3.957998 3.747667 3.935444 1.808209 2.493262 3.340035 3.859520 2.615139 4.971409 4.492349 5.083082 0.980089 0.000000 4.486086 4.769047 4.881459 5.539783 3.183287 2.528937 2.906676 5.327588 3.437190 2.965016 2.124617 1.949102 2.297268 3.474547 2.687481 4.471436 4.377043 3.073428 3.893518 3.372265 3.938356 3.049095 5.131868 4.866336 4.989956 0.974227 1.535762 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1788,-.1133,-.0804;-1.9928,1.0212,-.8918;-1.9029,.1985,1.2694;-3.4844,-.5883,-.197;-1.2228,-1.1749,-.5291;-.5244,-.9066,-1.2281;-.7242,-1.6609,.2278;.6677,1.2577,3.0533;2.237,.4982,1.3716;.165,-2.3735,1.243;1.0165,-2.3746,.7365;.6493,-.6699,-2.1846;1.1186,.191,-2.0086;.3095,-1.7642,1.9797;.4135,-.6792,-3.1208;.6805,1.0248,2.1162;-.1573,.562,1.9491;3.0013,.2622,.8036;3.7934,.5064,1.2977;1.9952,1.5388,-1.4855;1.3192,2.0909,-1.0359;2.491,1.1388,-.7425;.047,2.8539,.0276;.2981,2.3614,.8333;-.7351,2.3805,-.2956;2.341,-2.156,-.3832;2.7034,-1.3483,.0373;1.8353,-1.8121,-1.1416; 0.6678592 0.4541231 0.4057400 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.70D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 2.84415003e+00 1.95708490e-02 1.89480964e+00 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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000019652 0.000040816 -0.000009137 0.000003237 0.000007429 0.000005572 0.000020522 0.000005726 0.000013116 0.000027663 -0.000011108 0.000015300 0.000018447 0.000001507 0.000003354 -0.000002663 -0.000000183 0.000000723 0.000029488 -0.000007396 -0.000002400 0.000017969 -0.000008983 -0.000007514 0.000001361 -0.000017616 -0.000012086 -0.000006306 0.000007161 -0.000002278 0.000015512 -0.000028632 -0.000002153 -0.000009691 0.000018879 0.000006138 -0.000013725 -0.000006216 -0.000009014 0.000012259 -0.000010468 -0.000003637 -0.000011279 0.000002450 0.000001529 -0.000018583 0.000006297 0.000014661 0.000008390 0.000001616 -0.000003531 -0.000004694 -0.000025084 0.000015104 -0.000000307 -0.000001437 -0.000004814 -0.000007729 0.000022123 -0.000010146 -0.000014908 0.000002007 0.000008789 -0.000024358 -0.000003666 -0.000004117 0.000003178 0.000001542 -0.000010159 0.000000647 0.000008515 0.000000556 0.000001317 0.000013800 0.000011030 -0.000024189 -0.000006434 -0.000002679 -0.000006813 -0.000003552 -0.000004869 0.000004907 -0.000009093 -0.000007337 0.000040816 0.000012491 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.558848386001 -936.558848872593 -0.000000486592 -936.558848870054 0.000000002539 -936.558848880077 -0.000000010023 -936.558848880135 -0.000000000059 -936.558848880144 -0.000000000009 -936.558848880 6 9.335115421351e+02 -4.129734496833e+03 1.304142954570e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT2636.300S Fri May 5 19:58:59 2023 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.091387 -0.480211 -0.479154 -0.389303 -0.924412 0.581022 0.547115 0.350410 0.393028 -0.707256 0.404863 -0.787039 0.432255 0.319132 0.358492 -0.668655 0.327703 -0.734188 0.360673 -0.752564 0.384948 0.362684 -0.688294 0.359470 0.322306 -0.696022 0.370013 0.341593 -0.00000 -24.65715 -24.65664 -24.64838 -19.16723 -19.14198 -19.13909 -19.13709 -19.13337 -19.12240 -19.11955 -19.11721 -6.87437 -1.21222 -1.17025 -1.16473 -1.06817 -1.03409 -1.02809 -1.02551 -1.01871 -1.01278 -1.00340 -0.99675 -0.60004 -0.58375 -0.55520 -0.54813 -0.54614 -0.54231 -0.53653 -0.52728 -0.52689 -0.52314 -0.51349 -0.50417 -0.45063 -0.43651 -0.43068 -0.42678 -0.41937 -0.41669 -0.40988 -0.40640 -0.40056 -0.39512 -0.39185 -0.37956 -0.37591 -0.36895 -0.34186 -0.33843 -0.33580 -0.32974 -0.32361 -0.31975 -0.31807 -0.00633 0.02244 0.02614 0.03117 0.05451 0.06921 0.07413 0.08211 0.09656 0.10165 0.11609 0.12385 0.12510 0.13017 0.14262 0.14854 0.15180 0.16232 0.16488 0.17329 0.17914 0.18676 0.19506 0.19798 0.20203 0.20599 0.20706 0.21861 0.22017 0.22832 0.23549 0.23718 0.24025 0.24627 0.24867 0.25777 0.26007 0.26598 0.26749 0.27149 0.27358 0.27704 0.28195 0.29117 0.29368 0.29797 0.30299 0.30610 0.31630 0.32000 0.32624 0.33698 0.34641 0.34922 0.36624 0.37682 0.38275 0.40647 0.41374 0.44059 0.45295 0.46085 0.47611 0.49117 0.49364 0.50363 0.51053 0.52538 0.52831 0.54061 0.55222 0.55725 0.56011 0.56603 0.57079 0.57763 0.59379 0.60239 0.61453 0.61922 0.62154 0.64531 0.65694 0.66056 0.68372 0.69087 0.72423 0.79039 0.92055 0.93860 0.94369 0.96429 0.96928 0.97550 0.97822 0.99178 1.00644 1.01181 1.02875 1.03505 1.04108 1.05703 1.06406 1.07732 1.07845 1.09019 1.09661 1.10672 1.11005 1.12102 1.13066 1.13475 1.16300 1.18299 1.23772 1.25765 1.28212 1.28345 1.29976 1.30093 1.30977 1.31397 1.32217 1.33443 1.34062 1.35425 1.35942 1.36943 1.37766 1.38902 1.39198 1.40238 1.41854 1.42479 1.43259 1.43745 1.44250 1.45316 1.46915 1.47514 1.48573 1.49788 1.51044 1.52704 1.53783 1.55367 1.55844 1.57828 1.58952 1.61270 1.63747 1.64383 1.66003 1.66548 1.69118 1.71349 1.71914 1.73734 1.75289 1.75682 1.77607 1.79575 1.83898 1.85810 1.86479 1.98078 2.00774 2.03692 2.04042 2.04254 2.05603 2.05978 2.11280 2.19253 2.20956 2.21329 2.23992 2.26735 2.28478 2.31293 2.32177 2.33532 2.36093 2.38695 2.39324 2.41172 2.46378 2.47202 2.54417 2.56483 2.58322 2.66432 2.68382 2.69658 2.69801 2.71986 2.73397 2.74639 2.76584 2.79442 2.80613 2.82990 2.87575 2.90334 3.07728 3.08266 3.09265 3.10106 3.11553 3.12829 3.13507 3.14769 3.15031 3.16363 3.16568 3.17188 3.19392 3.20554 3.21251 3.29692 3.30150 3.31466 3.31538 3.32608 3.35668 3.36406 3.38096 3.47657 3.62605 3.66963 3.69846 3.72184 3.72369 3.73382 3.75009 3.77401 3.78912 3.79778 3.80267 3.82158 3.83048 3.83633 3.87991 3.89016 3.90967 3.91924 3.92356 3.92643 3.92975 3.94863 3.95813 3.96143 3.97187 4.08970 4.23266 4.24468 4.36515 4.63855 4.64262 4.99795 5.01626 5.02527 5.03145 5.04605 5.05940 5.06065 5.09517 5.36248 5.38074 5.41883 5.43084 5.45196 5.47006 5.51176 5.56449 5.63232 5.65156 5.65831 5.67186 5.70006 5.71610 5.74682 5.76536 6.31205 6.33110 6.33225 6.38382 6.42483 6.44046 6.46731 6.59442 6.63034 14.55310 49.88480 49.90348 49.91889 49.92624 49.93260 49.94300 49.95429 49.97968 66.81696 66.83185 66.84200 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.091505 -0.480191 -0.479174 -0.389441 -0.924325 0.581059 0.547037 0.350396 0.393060 -0.707216 0.404814 -0.787080 0.432325 0.319104 0.358494 -0.668631 0.327741 -0.734175 0.360656 -0.752762 0.384970 0.362845 -0.688361 0.359485 0.322364 -0.696126 0.369893 0.341735 -0.00000 2.84421249e+00 1.99686343e-02 1.89499237e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.2293 0.0508 4.8166 8.6870 -94.8309 -101.6709 -52.2760 3.2429 12.9563 10.6962 -11.9050 -18.7450 30.6500 3.2429 12.9563 10.6962 95.0540 -4.9055 22.3833 -24.5272 30.6600 45.5213 13.8614 1.1815 9.2577 11.7375 -1795.4643 -1389.1109 -445.4427 43.1667 133.9101 36.2850 47.5343 62.7148 95.5862 -550.2239 -404.3008 -298.8786 29.9398 40.1265 -3.3417 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5588489 3.642E-9 1.628E-5 -5.1637903,-12.2315955,17.3953858,0.2084778,17.3573116,4.1232281 C01 [X(B1F3H16O8)] -2.6973249 1.3573736 -1.6009106 0.000060802 -0.000025253 -0.000001958 0.000015309 0.000018118 0.000007828 0.000008815 -0.000002298 0.000000187 -0.000004347 0.000049702 -0.000008131 -0.000049532 0.000009394 0.000001860 0.000018104 0.000007279 -0.000005191 0.000005268 0.000001598 0.000038262 0.000018238 0.000002249 0.000006101 -0.000007673 0.000001632 0.000003853 0.000025096 -0.000029959 -0.000016835 0.000002617 0.000007103 0.000001787 -0.000001128 -0.000022826 -0.000013253 -0.000025007 0.000014794 0.000016532 0.000006935 -0.000008705 0.000001896 -0.000005712 0.000011732 0.000001336 -0.000014711 -0.000011207 -0.000011708 0.000014486 0.000003085 0.000002454 -0.000008713 -0.000032885 -0.000006939 0.000000466 -0.000003538 -0.000005481 0.000005191 0.000003446 -0.000005024 -0.000011490 0.000009297 0.000004366 -0.000023601 0.000001707 -0.000013426 0.000006836 0.000003362 0.000001822 0.000007760 -0.000000088 0.000007167 -0.000014254 0.000021239 -0.000004001 0.000009744 0.000008537 -0.000010548 -0.000017409 -0.000024406 -0.000002765 -0.000022090 -0.000013108 0.000009811 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4919,-1.6138,.2443;2.4199,-.5573,.1923;.9033,-1.8124,-1.0243;2.1129,-2.789,.665;.4144,-1.2465,1.217;.4276,-.2919,1.5873;-.5447,-1.4351,.8973;-.9315,-.086,-3.1609;-1.6829,1.4124,-1.4123;-2.0132,-1.5532,.4986;-2.3499,-.7011,.8754;.2228,1.112,2.1667;.3609,1.8293,1.4894;-2.0627,-1.4429,-.4607;.7865,1.3216,2.9221;-.6673,.1974,-2.2763;-.3243,-.5985,-1.8371;-2.0783,2.1054,-.8413;-2.6692,2.6188,-1.4056;.3743,2.9554,.2283;.9566,2.5393,-.4438;-.5244,2.8142,-.1327;1.7882,1.5249,-1.7131;.9664,1.1262,-2.0603;2.1571,.8309,-1.1452;-2.5928,.8753,1.5907;-2.525,1.3829,.755;-1.715,.9871,1.9983; Gaussian 16 GINC-CIBELES2-061 LAMSABHI Optimization 8h2O-BF3/ CONF116 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4919,-1.6138,.2443;2.4199,-.5573,.1923;.9033,-1.8124,-1.0243;2.1129,-2.789,.665;.4144,-1.2465,1.217;.4276,-.2919,1.5873;-.5447,-1.4351,.8973;-.9315,-.086,-3.1609;-1.6829,1.4124,-1.4123;-2.0132,-1.5532,.4986;-2.3499,-.7011,.8754;.2228,1.112,2.1667;.3609,1.8293,1.4894;-2.0627,-1.4429,-.4607;.7865,1.3216,2.9221;-.6673,.1974,-2.2763;-.3243,-.5985,-1.8371;-2.0783,2.1054,-.8413;-2.6692,2.6188,-1.4056;.3743,2.9554,.2283;.9566,2.5393,-.4438;-.5244,2.8142,-.1327;1.7882,1.5249,-1.7131;.9664,1.1262,-2.0603;2.1571,.8309,-1.1452;-2.5928,.8753,1.5907;-2.525,1.3829,.755;-1.715,.9871,1.9983; Optimization 8h2O-BF3/ CONF116 water 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF116/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 1 1 1 1 2 3 5 5 6 7 8 9 9 10 10 11 12 12 13 16 16 18 18 18 20 20 21 23 23 26 26 2 3 4 5 25 17 6 7 12 10 16 16 18 11 14 26 13 15 20 17 24 19 22 27 21 22 23 24 25 27 28 1.4071 1.4126 1.3942 1.4974 1.9455 1.9081 1.0239 1.0285 1.5325 1.5262 0.9657 1.8039 0.9811 0.9907 0.9669 1.7481 0.9961 0.9655 1.6908 0.9716 1.8917 0.965 1.8491 1.8082 0.9818 0.9787 1.8253 0.9771 0.9697 0.9801 0.9742 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 1 6 7 7 11 6 6 13 8 8 8 9 9 17 3 9 9 9 19 19 22 13 13 21 21 21 24 2 11 11 27 1 1 1 1 1 1 2 3 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 17 18 18 18 18 18 18 20 20 20 23 23 23 25 26 26 26 3 4 5 4 5 5 25 17 6 7 7 11 14 14 13 15 15 9 17 24 17 24 24 16 19 22 27 22 27 27 21 22 22 24 25 25 23 27 28 28 110.314 110.5033 108.3251 109.7612 108.5455 109.348 118.1702 124.1361 117.0187 115.097 107.186 99.2715 107.4357 105.1719 112.5804 114.6219 107.1441 118.8417 105.6846 119.0065 122.2747 95.7844 92.6128 160.1897 106.395 98.9201 109.3381 122.3252 125.2796 91.2858 103.4724 99.8884 103.3561 95.2031 99.4292 103.6518 164.7273 96.2255 98.5978 103.5948 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 16 10 12 20 18 16 18 5 5 16 10 12 20 18 16 18 6 7 9 11 13 21 22 24 27 6 7 9 11 13 21 22 24 27 12 10 18 26 20 23 20 23 26 12 10 18 26 20 23 20 23 26 8 3 6 2 2 5 1 1 1 8 3 6 2 2 5 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.5725 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.4222 171.5267 168.3235 180.9335 172.316 165.5835 167.7423 167.6234 171.2051 185.62 172.7754 182.3753 170.9713 172.1453 178.7908 188.1559 179.6344 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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 14 14 6 6 15 15 8 8 8 17 17 17 24 24 24 8 9 24 8 8 9 9 17 17 9 9 19 19 27 27 9 9 19 19 22 22 13 13 22 22 21 24 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 23 23 2 2 2 3 3 3 5 5 5 5 5 5 25 17 10 10 10 10 12 12 12 12 26 26 26 26 20 20 20 20 18 18 18 18 18 18 18 18 18 17 17 17 23 23 23 23 23 23 20 20 20 20 20 20 26 26 26 26 26 26 23 23 23 23 25 25 25 25 25 17 17 17 6 7 6 7 6 7 23 16 11 14 11 14 13 15 13 15 27 28 27 28 21 22 21 22 19 22 27 19 22 27 19 22 27 3 3 3 21 25 21 25 21 25 13 21 13 21 13 21 11 28 11 28 11 28 24 25 24 25 2 2 26.8994 148.4559 -91.778 -70.1194 167.8849 48.4233 7.7676 135.0029 -112.0245 15.2108 128.2554 -104.5093 50.6186 71.2902 -137.8517 -29.482 -7.0272 101.3425 42.5115 -82.9836 -87.6472 146.8577 96.5201 -7.6844 -12.2613 -116.4658 -27.2711 78.2639 102.2434 -152.2216 -16.9226 -143.1586 124.8506 -155.4045 78.3596 -13.6312 110.1108 -16.1252 -108.116 112.5493 -107.1016 -8.582 143.9733 -116.5147 14.7579 114.2699 -107.5637 -8.0517 -87.7258 16.4844 157.7406 -98.0492 21.6849 125.8951 -13.5985 85.232 114.1396 -147.0299 -112.7048 -13.8743 88.897 -15.1988 -12.7109 -116.8067 46.7367 -51.0183 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00027 0.00079 0.00096 0.00122 0.00148 0.00192 0.00230 0.00273 0.00307 0.00329 0.00395 0.00524 0.00591 0.00618 0.00699 0.00700 0.00739 0.00811 0.00868 0.00887 0.00927 0.00953 0.01041 0.01076 0.01120 0.01227 0.01270 0.01371 0.01429 0.01538 0.01576 0.01648 0.01736 0.01835 0.01942 0.02032 0.02260 0.02544 0.02776 0.02834 0.03074 0.03721 0.03777 0.04272 0.04708 0.05171 0.05574 0.05960 0.06442 0.06807 0.07022 0.07801 0.08315 0.08825 0.09805 0.11620 0.12022 0.22153 0.23383 0.24798 0.31529 0.33650 0.37733 0.39685 0.41349 0.42952 0.43253 0.45249 0.46080 0.46520 0.47094 0.47698 0.49900 0.52252 0.52522 0.52573 0.52752 Angle between quadratic step and forces= 75.21 degrees. 1 2 3 0.00070181 0.00000106 0.00000000 0.00000119 0.00000049 0.00000049 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 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 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 2.65911 2.66937 2.63464 2.82960 3.67645 3.60588 1.93492 1.94349 2.89610 2.88410 1.82492 3.40896 1.85402 1.87223 1.82717 3.30334 1.88245 1.82458 3.19506 1.83606 3.57481 1.82354 3.49435 3.41702 1.85538 1.84947 3.44923 1.84651 1.83247 1.85210 1.84102 1.92534 1.92865 1.89063 1.91569 1.89448 1.90848 2.06246 2.16658 2.04236 2.00882 1.87075 1.73261 1.87511 1.83560 1.96490 2.00053 1.87002 2.07418 1.84454 2.07706 2.13410 1.67175 1.61640 2.79584 1.85694 1.72648 1.90831 2.13498 2.18654 1.59324 1.80593 1.74338 1.80390 1.66161 1.73537 1.80907 2.87503 1.67945 1.72086 1.80807 3.11668 3.21877 2.99370 2.93780 3.15788 3.00748 2.88998 2.92766 2.92558 2.98809 3.23968 3.01550 3.18305 2.98401 3.00450 3.12049 3.28394 3.13521 0.46948 2.59104 -1.60183 -1.22381 2.93014 0.84515 0.13557 2.35624 -1.95520 0.26548 2.23848 -1.82403 0.88346 1.24425 -2.40597 -0.51456 -0.12265 1.76876 0.74197 -1.44834 -1.52973 2.56315 1.68459 -0.13412 -0.21400 -2.03271 -0.47597 1.36596 1.78448 -2.65677 -0.29536 -2.49859 2.17905 -2.71232 1.36763 -0.23791 1.92180 -0.28144 -1.88698 1.96436 -1.86928 -0.14978 2.51281 -2.03357 0.25757 1.99439 -1.87734 -0.14053 -1.53110 0.28771 2.75309 -1.71128 0.37847 2.19728 -0.23734 1.48758 1.99211 -2.56616 -1.96707 -0.24215 1.55155 -0.26527 -0.22185 -2.03866 0.81571 -0.89044 0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00003 0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 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 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00018 0.00019 -0.00002 -0.00025 -0.00000 -0.00007 -0.00020 -0.00001 -0.00002 -0.00011 -0.00004 0.00002 -0.00000 0.00027 -0.00003 0.00001 0.00036 0.00000 0.00057 0.00000 -0.00075 0.00025 -0.00005 0.00009 0.00064 -0.00001 -0.00003 -0.00006 -0.00005 0.00004 0.00004 -0.00008 -0.00000 0.00002 -0.00001 -0.00032 0.00037 -0.00005 0.00025 0.00006 0.00000 -0.00014 -0.00004 0.00027 -0.00010 -0.00013 0.00150 0.00004 -0.00211 -0.00003 0.00032 -0.00067 0.00036 0.00002 -0.00007 0.00074 -0.00345 0.00182 0.00067 -0.00001 -0.00036 0.00001 -0.00036 -0.00015 -0.00006 0.00061 -0.00014 -0.00010 0.00016 0.00039 -0.00079 -0.00067 0.00019 -0.00090 -0.00007 0.00061 0.00043 -0.00010 -0.00050 0.00035 0.00008 0.00001 0.00030 -0.00031 0.00064 -0.00017 -0.00022 0.00021 0.00026 0.00022 -0.00016 -0.00023 -0.00022 0.00073 0.00102 0.00072 0.00101 0.00072 0.00101 -0.00199 -0.00002 -0.00025 -0.00036 -0.00030 -0.00041 0.00034 0.00021 -0.00014 -0.00026 0.00006 -0.00008 0.00019 0.00004 -0.00032 -0.00041 -0.00075 -0.00084 -0.00153 0.00246 0.00183 -0.00384 0.00015 -0.00048 -0.00318 0.00081 0.00017 -0.00250 0.00003 -0.00003 0.00050 0.00033 -0.00038 -0.00055 -0.00031 -0.00048 -0.00098 -0.00098 0.00031 0.00031 -0.00018 -0.00018 0.00065 0.00053 0.00360 0.00348 0.00053 0.00042 -0.00000 0.00015 0.00042 0.00057 0.00152 0.00195 0.00002 0.00003 -0.00018 0.00019 -0.00002 -0.00025 -0.00000 -0.00007 -0.00020 -0.00001 -0.00002 -0.00011 -0.00004 0.00002 -0.00000 0.00027 -0.00003 0.00001 0.00036 0.00000 0.00057 0.00000 -0.00075 0.00025 -0.00005 0.00009 0.00064 -0.00001 -0.00003 -0.00005 -0.00005 0.00004 0.00004 -0.00008 -0.00000 0.00002 -0.00001 -0.00032 0.00037 -0.00005 0.00025 0.00006 0.00000 -0.00014 -0.00004 0.00027 -0.00010 -0.00013 0.00150 0.00003 -0.00211 -0.00003 0.00032 -0.00067 0.00036 0.00002 -0.00007 0.00074 -0.00345 0.00182 0.00067 -0.00001 -0.00036 0.00001 -0.00036 -0.00015 -0.00007 0.00061 -0.00014 -0.00010 0.00016 0.00039 -0.00079 -0.00067 0.00019 -0.00090 -0.00007 0.00061 0.00043 -0.00010 -0.00050 0.00035 0.00008 0.00001 0.00030 -0.00031 0.00064 -0.00017 -0.00022 0.00021 0.00026 0.00022 -0.00016 -0.00023 -0.00022 0.00073 0.00102 0.00072 0.00101 0.00072 0.00101 -0.00199 -0.00002 -0.00025 -0.00036 -0.00030 -0.00041 0.00034 0.00021 -0.00014 -0.00026 0.00006 -0.00008 0.00019 0.00004 -0.00032 -0.00041 -0.00075 -0.00084 -0.00153 0.00246 0.00183 -0.00384 0.00015 -0.00048 -0.00318 0.00081 0.00017 -0.00250 0.00003 -0.00003 0.00050 0.00033 -0.00038 -0.00055 -0.00031 -0.00048 -0.00097 -0.00098 0.00031 0.00031 -0.00018 -0.00018 0.00065 0.00053 0.00360 0.00348 0.00053 0.00042 -0.00000 0.00015 0.00042 0.00057 0.00152 0.00195 2.65913 2.66940 2.63445 2.82979 3.67643 3.60563 1.93492 1.94342 2.89589 2.88408 1.82489 3.40885 1.85398 1.87225 1.82716 3.30361 1.88241 1.82459 3.19543 1.83606 3.57538 1.82354 3.49359 3.41727 1.85533 1.84957 3.44986 1.84649 1.83244 1.85204 1.84097 1.92538 1.92869 1.89055 1.91569 1.89449 1.90847 2.06214 2.16696 2.04231 2.00907 1.87081 1.73262 1.87496 1.83556 1.96516 2.00043 1.86988 2.07568 1.84458 2.07494 2.13406 1.67208 1.61573 2.79619 1.85696 1.72641 1.90905 2.13153 2.18836 1.59390 1.80593 1.74302 1.80392 1.66124 1.73521 1.80900 2.87564 1.67931 1.72076 1.80823 3.11707 3.21798 2.99304 2.93798 3.15699 3.00741 2.89058 2.92809 2.92548 2.98759 3.24003 3.01558 3.18306 2.98431 3.00419 3.12113 3.28377 3.13499 0.46969 2.59131 -1.60161 -1.22397 2.92991 0.84492 0.13630 2.35727 -1.95448 0.26649 2.23920 -1.82302 0.88147 1.24423 -2.40621 -0.51492 -0.12295 1.76835 0.74231 -1.44813 -1.52987 2.56289 1.68466 -0.13420 -0.21381 -2.03267 -0.47629 1.36555 1.78374 -2.65761 -0.29688 -2.49613 2.18088 -2.71616 1.36778 -0.23839 1.91861 -0.28063 -1.88681 1.96185 -1.86925 -0.14981 2.51331 -2.03324 0.25720 1.99383 -1.87765 -0.14101 -1.53208 0.28673 2.75340 -1.71098 0.37830 2.19710 -0.23669 1.48811 1.99571 -2.56268 -1.96654 -0.24174 1.55154 -0.26512 -0.22143 -2.03810 0.81723 -0.88848 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.003398 0.000702 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.354656e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 955.5417467952 28 28 28 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) -0.0315421953 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.407139 0.000000 1.412572 2.314197 0.000000 1.394191 2.301761 2.295830 0.000000 1.497362 2.355216 2.362819 2.359900 0.000000 2.164136 2.446521 3.059161 3.150573 1.023917 0.000000 2.146197 3.171212 2.435521 2.991667 1.028451 1.651791 0.000000 4.450005 4.764207 3.303318 5.586809 4.724886 4.943165 4.294090 0.000000 4.688444 4.825679 4.151894 6.031191 4.287376 4.044310 3.839049 2.422297 0.000000 3.514816 4.553886 3.300347 4.310409 2.550166 2.955276 1.526199 4.088450 3.543437 0.000000 3.998859 4.820616 3.927754 4.931615 2.838245 2.896372 1.948867 4.322285 3.185149 0.990742 0.000000 3.568759 3.392930 4.381535 4.587511 2.549700 1.532548 2.947604 5.581342 4.065884 3.858219 3.402028 0.000000 3.831947 3.408443 4.458079 5.007723 3.088215 2.124479 3.439018 5.192649 3.573586 4.249607 3.758719 0.996147 0.000000 3.627870 4.615663 3.041598 4.529364 2.998218 3.423541 2.036786 3.226830 3.033610 0.966895 1.554950 4.319084 4.514823 0.000000 4.035392 3.694586 5.040796 4.873447 3.104922 2.124600 3.670321 6.475786 4.989305 4.687861 4.256434 0.965526 1.578475 5.215700 0.000000 3.781027 4.024228 2.841394 5.029877 3.931701 4.045447 3.571014 0.965704 1.803943 3.546322 3.683955 4.622720 4.230925 2.816781 5.513711 0.000000 2.943040 3.413254 1.908147 4.122950 3.208290 3.519307 2.868039 1.543990 2.463747 3.036402 3.386946 4.388115 4.174766 2.372741 5.250739 0.971601 0.000000 5.268481 5.328388 4.926679 6.617404 4.656709 4.233741 4.231984 3.390855 0.981107 3.896798 3.301010 3.915375 3.384962 3.568660 4.794225 2.773184 3.373286 0.000000 6.160480 6.208013 5.704682 7.510002 5.597029 5.198043 5.123568 3.662893 1.558267 4.632735 4.040544 4.836892 4.264452 4.214034 5.688003 3.260206 4.004476 0.964973 0.000000 4.703875 4.065035 4.957873 6.017569 4.316785 3.520591 4.535274 4.737261 3.050296 5.108902 4.605387 2.679266 1.690755 5.075299 3.177390 3.868414 4.169368 2.807466 3.470697 0.000000 4.243543 3.483416 4.390533 5.563852 4.169411 3.524281 4.455159 4.223713 3.029033 5.143612 4.813865 3.064354 2.143857 4.997460 3.583411 3.388208 3.664343 3.091498 3.752106 0.981824 0.000000 4.879969 4.487859 4.923231 6.243946 4.380832 3.675908 4.372393 4.212682 2.223614 4.657196 4.087254 2.956852 2.094001 4.538370 3.643895 3.385722 3.819829 1.849129 2.501746 0.978699 1.538107 0.000000 3.710886 2.892247 3.520673 4.936650 4.260694 4.005553 4.584616 3.476734 3.485913 5.368182 5.364627 4.204036 3.519334 5.020568 4.746565 2.847659 2.997757 4.005855 4.599957 2.795418 1.825252 3.083470 0.000000 3.618654 3.165531 3.116492 4.906136 4.083483 3.950411 4.194194 2.506561 2.742381 4.754521 4.791137 4.291903 3.668897 4.281909 4.989426 1.891710 2.165676 3.422726 3.984253 2.988967 2.147046 2.964308 0.977129 0.000000 2.889595 1.945493 2.928102 4.047498 3.596224 3.423223 4.075171 3.800441 3.893018 5.077224 5.171416 3.845731 3.341326 4.842125 4.320024 3.107815 2.946043 4.433507 5.153477 3.094939 2.202680 3.485574 0.969699 1.530479 0.000000 4.969174 5.397624 5.126832 6.035523 3.699259 3.238072 3.164395 5.124645 3.183441 2.725176 1.748053 2.883608 3.105496 3.140604 3.659363 4.372723 4.366691 2.773474 3.467430 3.871171 4.416550 3.317722 5.525364 5.104904 5.481683 0.000000 5.037427 5.341551 5.012821 6.238776 3.970710 3.495034 3.447114 4.475618 2.325320 2.991386 2.094717 3.101064 3.011084 3.110712 3.957998 3.747667 3.935444 1.808209 2.493262 3.340035 3.859520 2.615139 4.971409 4.492349 5.083082 0.980089 0.000000 4.486086 4.769047 4.881459 5.539783 3.183287 2.528937 2.906676 5.327588 3.437190 2.965016 2.124617 1.949102 2.297268 3.474547 2.687481 4.471436 4.377043 3.073428 3.893518 3.372265 3.938356 3.049095 5.131868 4.866336 4.989956 0.974227 1.535762 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1788,-.1133,-.0804;-1.9928,1.0212,-.8918;-1.9029,.1985,1.2694;-3.4844,-.5883,-.197;-1.2228,-1.1749,-.5291;-.5244,-.9066,-1.2281;-.7242,-1.6609,.2278;.6677,1.2577,3.0533;2.237,.4982,1.3716;.165,-2.3735,1.243;1.0165,-2.3746,.7365;.6493,-.6699,-2.1846;1.1186,.191,-2.0086;.3095,-1.7642,1.9797;.4135,-.6792,-3.1208;.6805,1.0248,2.1162;-.1573,.562,1.9491;3.0013,.2622,.8036;3.7934,.5064,1.2977;1.9952,1.5388,-1.4855;1.3192,2.0909,-1.0359;2.491,1.1388,-.7425;.047,2.8539,.0276;.2981,2.3614,.8333;-.7351,2.3805,-.2956;2.341,-2.156,-.3832;2.7034,-1.3483,.0373;1.8353,-1.8121,-1.1416; 0.6678592 0.4541231 0.4057400 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= 360 RedAO= T EigKep= 1.70D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558848880122 -936.558848880 1 9.335115379114e+02 -4.129734482155e+03 1.304142944116e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 8723 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= 890000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.93D+01 1.13D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.77D+00 1.42D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 4.74D-02 2.04D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.48D-04 8.55D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.78D-07 4.74D-05. 58 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 4.11D-10 1.71D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 3.59D-13 4.56D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 3.31D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 486 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.823 -0.160 101.776 0.383 -0.972 106.532 100.303 0.780 94.684 1.634 -0.351 101.567 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8152.200S Fri May 5 20:15:59 2023 -24.65715 -24.65664 -24.64838 -19.16723 -19.14198 -19.13909 -19.13709 -19.13337 -19.12240 -19.11955 -19.11721 -6.87437 -1.21222 -1.17025 -1.16473 -1.06817 -1.03409 -1.02809 -1.02551 -1.01871 -1.01278 -1.00340 -0.99675 -0.60004 -0.58375 -0.55520 -0.54813 -0.54614 -0.54231 -0.53653 -0.52728 -0.52689 -0.52314 -0.51349 -0.50417 -0.45063 -0.43651 -0.43068 -0.42678 -0.41937 -0.41669 -0.40988 -0.40640 -0.40056 -0.39512 -0.39185 -0.37956 -0.37591 -0.36895 -0.34186 -0.33843 -0.33580 -0.32974 -0.32361 -0.31975 -0.31807 -0.00633 0.02244 0.02614 0.03117 0.05451 0.06921 0.07413 0.08211 0.09656 0.10165 0.11609 0.12385 0.12510 0.13017 0.14262 0.14854 0.15180 0.16232 0.16488 0.17329 0.17914 0.18676 0.19506 0.19798 0.20203 0.20599 0.20706 0.21861 0.22017 0.22832 0.23549 0.23718 0.24025 0.24627 0.24867 0.25777 0.26007 0.26598 0.26749 0.27149 0.27358 0.27704 0.28195 0.29117 0.29368 0.29797 0.30299 0.30610 0.31630 0.32000 0.32624 0.33698 0.34641 0.34922 0.36624 0.37682 0.38275 0.40647 0.41374 0.44059 0.45295 0.46085 0.47611 0.49117 0.49364 0.50363 0.51053 0.52538 0.52831 0.54061 0.55222 0.55725 0.56011 0.56603 0.57079 0.57763 0.59379 0.60239 0.61453 0.61922 0.62154 0.64531 0.65694 0.66056 0.68372 0.69087 0.72423 0.79039 0.92055 0.93860 0.94369 0.96429 0.96928 0.97550 0.97822 0.99178 1.00644 1.01181 1.02875 1.03505 1.04108 1.05703 1.06406 1.07732 1.07845 1.09019 1.09661 1.10672 1.11005 1.12102 1.13066 1.13475 1.16300 1.18299 1.23772 1.25765 1.28212 1.28345 1.29976 1.30093 1.30977 1.31397 1.32217 1.33443 1.34062 1.35425 1.35942 1.36943 1.37766 1.38902 1.39198 1.40238 1.41854 1.42479 1.43259 1.43745 1.44250 1.45316 1.46915 1.47514 1.48573 1.49788 1.51044 1.52704 1.53783 1.55367 1.55844 1.57828 1.58952 1.61270 1.63747 1.64383 1.66003 1.66548 1.69118 1.71349 1.71914 1.73734 1.75289 1.75682 1.77607 1.79575 1.83898 1.85810 1.86479 1.98078 2.00774 2.03692 2.04042 2.04254 2.05603 2.05978 2.11280 2.19253 2.20956 2.21329 2.23992 2.26735 2.28478 2.31293 2.32177 2.33532 2.36093 2.38695 2.39324 2.41172 2.46378 2.47202 2.54417 2.56483 2.58322 2.66432 2.68382 2.69658 2.69801 2.71986 2.73397 2.74639 2.76584 2.79442 2.80613 2.82990 2.87575 2.90334 3.07728 3.08266 3.09265 3.10106 3.11553 3.12829 3.13507 3.14769 3.15031 3.16363 3.16568 3.17188 3.19392 3.20554 3.21251 3.29692 3.30150 3.31466 3.31538 3.32608 3.35668 3.36406 3.38096 3.47657 3.62605 3.66963 3.69846 3.72184 3.72369 3.73382 3.75009 3.77401 3.78912 3.79778 3.80267 3.82158 3.83048 3.83633 3.87991 3.89016 3.90967 3.91924 3.92356 3.92643 3.92975 3.94863 3.95813 3.96143 3.97187 4.08970 4.23266 4.24468 4.36515 4.63855 4.64262 4.99795 5.01626 5.02527 5.03145 5.04605 5.05940 5.06065 5.09517 5.36248 5.38074 5.41883 5.43084 5.45196 5.47006 5.51176 5.56449 5.63232 5.65156 5.65831 5.67186 5.70006 5.71610 5.74682 5.76536 6.31205 6.33110 6.33225 6.38382 6.42483 6.44046 6.46731 6.59442 6.63034 14.55310 49.88480 49.90348 49.91889 49.92624 49.93260 49.94300 49.95429 49.97968 66.81696 66.83185 66.84200 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.091504 -0.480191 -0.479174 -0.389441 -0.924324 0.581059 0.547037 0.350396 0.393060 -0.707216 0.404814 -0.787080 0.432325 0.319104 0.358494 -0.668631 0.327741 -0.734175 0.360656 -0.752762 0.384970 0.362845 -0.688361 0.359485 0.322364 -0.696126 0.369893 0.341735 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 1.091504 -0.480191 -0.479174 -0.389441 0.203772 0.016702 0.003739 0.009506 0.019540 -0.004948 -0.006512 0.015502 -0.00000 2.84421246e+00 1.99686182e-02 1.89499232e+00 1.06823377e+02 -1.59796849e-01 1.01775564e+02 3.83289275e-01 -9.72140344e-01 1.06531885e+02 -10.2983 -0.0014 -0.0008 0.0007 12.8660 17.4077 38.9506 41.1416 56.5792 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.3219 40.0371 56.3150 66.1333 75.9759 82.9815 94.8812 106.7081 118.6136 131.6545 141.5262 154.9424 173.7596 184.8772 193.1925 200.2599 219.5917 225.1094 234.3871 240.7156 249.8987 253.6052 282.1338 297.2814 319.0014 342.4551 371.0310 397.6617 425.7656 451.4038 461.7967 483.0931 492.3545 501.8666 510.6461 523.9291 533.9357 554.6667 603.4988 640.7983 667.9322 678.3876 695.6859 742.8357 758.3352 766.2779 835.4286 899.9568 936.9040 968.6927 988.5934 1028.7852 1139.8148 1292.9759 1597.5650 1608.8672 1615.7305 1640.7247 1650.6328 1655.7251 1670.3589 1750.4042 2519.2621 2691.3352 3167.1245 3289.3462 3456.3207 3466.9797 3506.1380 3550.0226 3572.1355 3637.1870 3698.5394 3741.7164 3809.8754 3824.4127 3833.0290 3834.1657 8.6013 6.0578 8.1218 7.0974 8.5617 7.0523 6.4917 7.5887 5.9788 6.0884 7.5028 3.8818 3.3866 3.0027 4.9815 4.8317 6.5946 2.4442 2.6753 2.1019 2.9677 2.5307 3.7335 1.2970 1.3343 5.0282 4.8566 1.2875 1.0789 1.0866 1.0928 2.1363 1.8752 1.8528 3.8168 1.2029 1.7962 1.1009 1.0454 1.0468 1.0373 1.0358 1.0478 6.4929 1.1169 1.0643 1.0623 1.0753 8.3310 1.0814 5.5129 5.6272 1.1472 1.1470 1.0802 1.0765 1.0732 1.0688 1.0743 1.0720 1.0690 1.0610 1.1250 1.0559 1.0690 1.0660 1.0641 1.0616 1.0636 1.0665 1.0614 1.0695 1.0537 1.0686 1.0657 1.0664 1.0737 1.0690 0.0074 0.0057 0.0152 0.0183 0.0291 0.0286 0.0344 0.0509 0.0496 0.0622 0.0885 0.0549 0.0602 0.0605 0.1095 0.1142 0.1874 0.0730 0.0866 0.0718 0.1092 0.0959 0.1751 0.0675 0.0800 0.3474 0.3939 0.1200 0.1152 0.1305 0.1373 0.2938 0.2678 0.2750 0.5864 0.1945 0.3017 0.1996 0.2243 0.2533 0.2727 0.2808 0.2988 2.1109 0.3784 0.3682 0.4368 0.5131 4.3086 0.5979 3.1744 3.5091 0.8782 1.1298 1.6243 1.6417 1.6508 1.6953 1.7246 1.7315 1.7573 1.9154 4.2068 4.5062 6.3175 6.7958 7.4893 7.5181 7.7031 7.9189 7.9795 8.3364 8.4920 8.8145 9.1143 9.1901 9.2944 9.2595 2.1803 2.9715 0.3497 5.4559 0.2261 1.3710 2.5935 9.4016 16.0074 17.9084 10.6222 6.1674 5.1469 57.5096 16.4145 36.2416 42.0966 53.4855 151.6080 116.8282 122.3909 10.5989 71.5176 20.2082 160.3733 101.0517 145.2334 43.4403 92.3342 152.6308 118.0220 91.5757 76.2533 73.3460 70.0478 67.2367 173.9891 287.3065 255.4323 116.0429 7.8540 109.3810 489.3870 28.5749 362.6757 258.4499 62.3774 239.6179 750.2380 115.1116 426.4317 576.7744 474.0000 65.0516 185.0358 127.9496 94.5516 158.8534 136.2113 134.7744 120.2917 231.3053 3157.6181 2459.0670 1512.7735 1236.6790 480.1592 1403.8368 658.2432 758.8453 737.3268 656.1135 270.8372 429.3865 164.1202 139.8876 128.4723 222.0559 0.09 0.00 -0.04 0.33 -0.00 0.01 0.02 -0.07 -0.01 0.02 0.21 -0.17 -0.03 -0.13 0.02 -0.04 -0.21 -0.02 -0.00 -0.07 0.05 0.00 -0.13 0.12 -0.04 0.08 -0.05 0.05 -0.00 0.06 0.04 0.01 0.05 -0.07 -0.19 -0.04 -0.19 -0.12 -0.05 0.04 0.02 0.05 -0.08 -0.24 -0.03 -0.00 -0.02 0.09 0.00 -0.01 0.05 -0.08 0.10 -0.11 -0.05 0.17 -0.18 -0.32 -0.03 -0.07 -0.25 -0.00 -0.00 -0.22 0.00 -0.11 -0.02 0.12 0.22 0.02 0.09 0.18 -0.02 0.11 0.23 0.03 0.01 0.03 -0.01 0.06 -0.02 0.01 -0.06 0.01 -0.01 0.02 0.02 0.01 0.03 0.03 -0.17 0.04 0.05 0.02 -0.04 -0.12 0.09 0.07 0.13 0.04 0.03 0.06 0.15 0.17 0.15 -0.09 0.04 -0.00 -0.14 -0.14 0.00 0.25 0.20 0.12 0.15 0.03 -0.04 -0.06 0.00 -0.04 -0.02 -0.02 -0.03 0.47 0.28 0.01 -0.16 0.08 -0.02 -0.14 -0.03 0.01 -0.21 0.08 0.05 -0.12 -0.14 0.03 -0.14 -0.12 0.05 0.03 -0.07 0.01 0.04 -0.04 -0.00 -0.03 -0.11 0.03 0.06 -0.00 -0.01 0.02 -0.02 -0.01 0.04 0.03 -0.02 0.07 -0.08 -0.22 0.03 -0.09 -0.18 0.01 -0.06 -0.17 0.06 0.00 -0.04 -0.01 -0.06 -0.14 0.23 0.10 -0.09 0.04 0.02 0.16 -0.02 -0.05 -0.08 -0.03 -0.06 -0.10 0.01 -0.03 -0.09 0.02 0.13 0.12 -0.05 -0.07 0.18 0.06 0.04 -0.08 0.03 -0.03 -0.12 -0.03 -0.04 -0.08 -0.05 -0.05 0.03 0.10 0.12 -0.16 -0.03 0.08 -0.08 0.05 0.24 0.09 0.10 0.16 0.05 -0.09 -0.19 0.17 -0.05 -0.16 0.09 -0.12 -0.11 0.22 -0.12 -0.07 0.17 -0.16 -0.12 0.24 -0.20 0.11 -0.00 -0.18 0.21 0.05 -0.15 0.01 0.01 0.04 -0.07 -0.14 -0.01 -0.09 -0.07 0.04 -0.05 -0.13 -0.05 -0.01 0.02 0.00 0.02 0.08 0.01 -0.12 0.03 -0.08 0.08 0.03 -0.13 -0.06 -0.07 -0.16 -0.05 -0.09 -0.06 -0.04 -0.10 -0.16 0.17 0.10 -0.02 0.14 0.18 0.05 0.04 -0.16 0.07 0.13 -0.13 -0.12 -0.08 -0.08 -0.05 -0.12 -0.07 -0.03 0.01 -0.13 -0.06 -0.07 -0.10 -0.07 0.07 0.13 -0.04 0.02 0.11 -0.00 0.14 0.21 -0.02 0.18 0.21 0.09 -0.23 -0.05 0.11 -0.17 -0.09 0.06 -0.17 -0.01 0.19 -0.11 -0.09 0.13 -0.07 -0.04 0.15 -0.06 -0.05 0.12 0.23 -0.05 0.05 0.24 -0.02 0.10 0.19 -0.06 -0.04 0.09 -0.06 -0.14 -0.00 -0.21 0.00 0.27 -0.11 -0.02 0.01 0.06 -0.01 0.08 0.02 -0.02 0.02 -0.02 0.01 0.12 0.03 0.01 -0.30 0.19 0.12 -0.02 0.02 0.06 0.13 -0.00 0.06 0.12 -0.00 0.01 -0.10 -0.01 -0.01 -0.08 -0.04 0.08 0.09 0.03 0.03 -0.15 -0.02 0.07 -0.29 0.19 -0.02 -0.08 0.07 0.11 0.09 -0.03 0.11 0.14 -0.06 -0.10 -0.05 -0.03 -0.12 -0.12 0.03 -0.01 -0.01 -0.07 -0.05 -0.27 0.16 -0.02 -0.27 0.14 -0.07 -0.25 0.16 0.10 0.06 0.03 0.11 0.07 -0.00 0.10 0.03 0.02 -0.10 0.01 0.00 -0.00 0.00 0.01 -0.12 -0.02 0.01 -0.13 0.10 -0.05 -0.14 -0.05 0.03 -0.13 -0.06 0.04 -0.08 0.01 0.02 0.08 -0.06 -0.28 0.23 -0.08 -0.02 0.09 0.06 -0.08 0.09 0.08 -0.08 -0.02 -0.06 0.16 -0.04 -0.06 0.19 0.10 0.02 -0.04 0.11 -0.10 0.13 0.07 -0.07 -0.28 0.06 -0.06 -0.26 0.30 -0.05 0.06 0.24 0.04 0.11 -0.04 -0.05 0.16 -0.02 -0.02 0.15 0.03 0.01 0.14 -0.11 0.13 -0.01 -0.09 0.07 -0.05 -0.09 0.11 -0.04 0.17 0.00 -0.02 0.24 -0.04 -0.00 0.14 0.06 0.03 -0.02 0.07 0.03 -0.13 0.15 0.13 -0.00 -0.03 0.05 0.01 -0.01 0.04 0.03 0.15 -0.06 0.04 0.10 -0.06 0.02 0.07 -0.10 -0.02 0.01 0.02 -0.15 -0.00 -0.07 -0.02 -0.01 -0.19 0.03 -0.06 -0.12 0.22 -0.21 0.03 0.13 -0.15 -0.05 -0.03 -0.05 -0.16 0.35 -0.38 -0.00 -0.07 0.03 0.01 -0.06 0.01 0.04 -0.14 -0.00 -0.06 -0.16 0.10 -0.09 -0.08 -0.01 -0.07 -0.10 -0.02 -0.09 -0.09 0.01 -0.05 -0.01 0.06 0.01 -0.01 0.04 -0.00 -0.05 0.12 0.04 0.22 -0.17 0.08 0.12 -0.13 0.09 0.24 -0.20 0.05 -0.04 -0.02 0.01 0.10 -0.12 -0.09 0.05 0.05 -0.02 -0.10 0.15 0.10 -0.17 -0.17 0.02 -0.11 -0.10 0.12 -0.12 -0.13 0.02 -0.06 -0.05 0.08 -0.20 -0.03 -0.09 0.08 -0.01 -0.06 0.04 -0.05 -0.12 0.06 0.07 0.30 0.04 0.09 0.19 0.14 0.07 -0.13 0.23 -0.13 0.25 -0.10 -0.03 0.07 -0.13 0.03 0.06 -0.19 0.00 -0.09 -0.21 0.01 -0.05 0.16 0.22 -0.07 0.12 0.18 -0.08 0.08 0.16 -0.05 0.02 -0.08 -0.06 0.01 -0.05 -0.04 0.06 -0.12 -0.09 0.11 -0.09 -0.11 0.06 -0.10 -0.04 0.04 -0.01 -0.04 -0.07 -0.06 -0.05 -0.06 0.00 0.05 -0.01 -0.18 -0.03 -0.08 -0.03 -0.08 -0.09 -0.06 -0.13 -0.08 -0.01 -0.09 -0.04 0.06 -0.08 0.21 0.24 0.14 0.17 -0.02 -0.02 -0.03 0.32 0.06 -0.04 0.17 0.05 0.06 0.00 0.01 0.05 0.01 0.01 0.02 0.42 -0.04 0.21 -0.07 -0.03 0.16 0.15 0.16 0.14 0.16 0.25 0.09 -0.06 -0.09 0.15 -0.09 -0.18 0.03 0.07 -0.00 0.01 0.01 0.04 0.05 0.03 -0.04 0.01 -0.07 0.07 0.07 -0.01 0.09 0.02 -0.12 0.13 -0.06 -0.09 0.02 0.02 -0.11 -0.02 -0.04 -0.06 0.02 0.00 -0.05 -0.04 -0.07 -0.06 -0.04 0.14 -0.03 -0.05 -0.00 -0.07 0.15 -0.04 -0.07 -0.10 -0.04 -0.05 -0.09 -0.01 0.01 -0.07 -0.19 -0.31 -0.12 -0.13 -0.05 -0.06 -0.01 0.20 0.07 -0.01 0.13 0.07 -0.00 -0.01 -0.05 -0.02 -0.01 -0.03 -0.00 0.27 -0.00 0.04 0.00 -0.06 -0.14 -0.18 -0.15 -0.22 0.02 -0.31 -0.06 0.01 0.01 -0.12 0.04 0.10 0.01 -0.01 -0.01 0.08 0.07 -0.00 0.00 -0.02 -0.00 0.21 0.23 0.15 0.15 0.06 0.07 0.16 0.37 0.07 -0.03 0.01 0.07 -0.01 0.02 0.04 -0.00 -0.01 0.04 -0.09 -0.03 -0.04 -0.12 -0.09 -0.12 -0.15 0.12 -0.06 -0.05 -0.15 -0.05 -0.02 -0.02 0.07 -0.00 -0.03 0.08 -0.06 -0.06 0.04 0.05 0.26 0.09 0.12 0.09 0.02 0.02 -0.20 -0.05 0.01 -0.13 -0.06 -0.03 -0.03 0.10 -0.05 -0.01 0.06 0.00 -0.22 -0.03 -0.03 -0.08 0.10 0.08 0.22 0.10 0.16 0.06 0.14 0.05 0.03 -0.04 0.11 0.06 -0.15 -0.02 -0.03 -0.02 0.08 0.05 0.03 0.02 -0.04 -0.05 0.28 0.20 0.20 0.22 0.09 0.16 0.22 0.32 0.16 0.04 -0.01 -0.09 0.02 -0.03 -0.06 -0.01 0.02 -0.05 -0.01 -0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.02 -0.02 0.01 -0.02 -0.01 0.00 -0.03 0.01 0.04 -0.03 -0.02 0.00 -0.05 0.06 -0.03 0.02 -0.03 -0.02 -0.03 0.01 -0.02 0.00 0.05 -0.04 0.08 -0.21 0.15 -0.07 -0.12 0.08 0.05 -0.04 -0.02 0.01 -0.54 0.50 0.01 0.03 0.01 0.01 0.04 0.00 0.02 -0.04 -0.03 -0.04 -0.03 -0.04 -0.06 0.00 0.01 -0.01 0.02 0.02 0.01 -0.00 -0.01 -0.01 0.02 -0.01 -0.01 0.02 0.01 0.00 0.02 -0.02 -0.01 0.24 -0.13 0.20 0.11 -0.03 0.15 0.28 -0.27 0.12 -0.02 -0.01 -0.00 -0.02 0.00 0.01 -0.03 -0.01 -0.00 -0.02 -0.02 -0.03 -0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.01 0.01 0.01 0.15 -0.64 0.30 -0.02 0.02 0.01 0.00 0.00 0.02 -0.00 0.00 0.01 -0.01 -0.01 0.00 0.04 -0.04 0.01 0.01 0.00 0.02 -0.00 0.01 0.00 0.11 -0.13 0.17 0.10 -0.03 -0.04 -0.05 0.06 -0.04 -0.02 0.27 -0.18 0.12 -0.08 0.02 0.13 0.01 -0.10 0.01 -0.08 0.11 -0.09 0.21 -0.13 -0.07 0.34 -0.07 -0.02 0.08 -0.10 -0.01 -0.00 -0.02 0.00 -0.00 -0.03 -0.02 -0.01 -0.01 0.03 0.01 -0.02 -0.01 0.04 0.01 0.06 -0.03 -0.02 0.03 0.00 -0.00 0.02 0.03 -0.05 0.08 0.05 -0.03 -0.03 0.01 -0.06 -0.18 0.15 -0.05 0.06 0.12 -0.03 -0.03 -0.01 0.05 -0.04 -0.07 0.03 -0.01 0.07 0.11 0.03 0.05 0.18 0.01 0.05 -0.00 -0.04 0.16 0.12 -0.08 0.01 -0.02 -0.07 0.01 -0.05 0.03 0.15 -0.08 0.03 0.67 -0.35 -0.04 -0.14 0.12 -0.02 -0.09 0.08 -0.04 -0.11 0.16 0.03 -0.06 -0.01 -0.00 -0.07 -0.00 0.01 -0.02 -0.01 -0.02 -0.11 -0.08 0.07 -0.16 -0.10 -0.06 -0.05 -0.03 -0.02 0.00 0.04 0.05 -0.05 -0.01 -0.05 0.04 0.04 -0.03 0.04 0.05 -0.02 -0.03 0.07 -0.11 -0.07 0.03 0.03 -0.03 0.07 -0.21 0.41 -0.11 0.10 0.09 -0.02 -0.02 -0.01 -0.04 -0.01 -0.04 -0.03 0.01 -0.08 -0.23 0.06 -0.15 -0.20 -0.01 -0.02 -0.03 -0.08 0.05 -0.21 -0.10 0.05 -0.02 -0.10 0.02 0.06 0.07 0.10 -0.05 0.08 0.36 -0.20 0.28 0.02 0.01 0.23 -0.01 -0.05 0.15 -0.05 0.06 -0.16 0.03 0.18 -0.09 -0.11 0.07 -0.07 -0.03 0.05 -0.01 -0.11 0.00 0.03 -0.10 -0.07 0.04 -0.15 -0.05 0.01 0.00 0.00 0.01 0.00 0.01 0.02 -0.00 0.00 0.01 0.00 0.03 0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 -0.02 -0.02 -0.50 0.14 0.14 0.28 -0.03 0.12 -0.03 -0.03 0.03 -0.05 -0.11 0.01 -0.02 0.01 -0.03 -0.07 0.04 -0.07 0.02 0.05 -0.04 -0.05 -0.03 -0.02 -0.17 -0.06 0.19 -0.19 0.05 -0.02 0.26 -0.00 0.11 0.26 -0.03 0.14 -0.11 0.13 -0.12 -0.10 0.11 -0.06 -0.02 0.16 -0.17 0.03 0.09 -0.14 -0.05 0.11 -0.11 -0.00 0.14 -0.14 0.01 -0.15 -0.06 0.10 -0.21 -0.03 0.00 -0.07 -0.01 -0.04 0.05 -0.05 -0.12 0.10 0.01 0.08 -0.08 -0.06 -0.04 0.07 -0.03 -0.02 0.03 -0.11 0.05 0.01 -0.08 -0.16 0.04 -0.13 0.15 -0.22 0.00 -0.10 0.05 0.01 -0.02 -0.16 0.37 -0.08 -0.19 0.33 -0.02 -0.05 0.00 0.01 -0.05 -0.09 0.02 -0.04 0.26 0.02 -0.17 -0.01 0.05 0.04 -0.07 0.10 -0.06 -0.07 -0.02 0.05 0.13 -0.09 -0.10 0.32 0.09 0.02 -0.14 0.08 -0.01 -0.13 0.09 0.04 -0.14 -0.09 -0.01 0.11 -0.02 -0.03 0.08 -0.07 -0.05 0.12 0.15 -0.01 -0.19 0.02 -0.01 -0.08 -0.01 0.01 -0.07 0.03 0.00 -0.02 -0.01 0.03 0.00 0.04 -0.02 -0.02 0.03 -0.01 -0.01 0.02 0.02 -0.04 0.07 0.04 -0.02 -0.01 0.01 -0.04 -0.34 0.59 -0.10 0.12 -0.06 0.03 0.03 -0.01 -0.01 0.03 0.04 -0.01 -0.04 0.02 0.12 0.01 0.00 0.09 -0.00 -0.00 -0.01 -0.04 -0.02 0.12 -0.06 -0.04 0.06 -0.09 0.01 0.07 0.01 -0.06 -0.10 0.12 -0.51 -0.04 0.06 -0.11 -0.07 0.10 -0.05 -0.10 0.08 -0.06 -0.05 -0.10 0.07 0.05 -0.07 -0.08 -0.05 -0.07 0.08 -0.04 0.00 0.09 0.03 -0.06 0.13 0.03 -0.02 0.04 0.03 -0.04 0.02 0.01 -0.03 -0.01 -0.01 -0.02 -0.02 -0.00 -0.05 0.05 0.02 -0.03 -0.02 -0.01 -0.05 -0.04 -0.01 -0.04 -0.01 -0.01 -0.25 0.71 -0.17 0.07 -0.03 0.09 0.01 -0.06 0.11 0.00 -0.02 0.11 0.08 -0.03 -0.11 0.03 -0.02 -0.03 -0.01 -0.05 0.11 0.09 0.05 -0.11 0.05 -0.09 0.04 0.01 -0.04 0.10 -0.06 -0.02 -0.07 0.06 -0.04 -0.25 -0.04 0.05 0.14 -0.07 0.06 0.09 -0.11 0.02 0.17 0.07 0.02 -0.09 0.02 -0.11 -0.15 0.01 0.14 -0.13 0.06 0.06 -0.01 -0.02 0.10 -0.01 0.04 0.01 -0.02 0.02 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.01 0.00 0.02 -0.03 -0.02 0.01 0.00 0.01 0.01 0.01 0.01 0.02 0.01 0.01 0.03 0.62 -0.20 -0.08 0.01 0.11 -0.03 0.04 -0.04 -0.02 0.00 -0.03 -0.04 0.02 0.04 -0.05 0.04 -0.04 -0.01 0.02 -0.03 0.01 -0.11 0.03 0.13 -0.09 -0.03 0.05 -0.01 0.16 -0.06 -0.01 0.14 -0.10 0.56 -0.07 -0.00 0.02 -0.09 -0.00 0.07 -0.16 -0.12 -0.02 -0.03 -0.03 0.03 0.02 0.05 -0.14 -0.10 -0.03 0.07 -0.02 -0.01 -0.05 -0.01 0.06 -0.11 0.03 -0.02 0.05 0.03 -0.03 0.02 -0.02 -0.07 0.04 -0.01 0.04 -0.03 -0.03 -0.04 0.06 -0.01 -0.01 0.01 -0.03 -0.02 0.00 -0.05 0.01 0.03 -0.06 -0.12 -0.15 0.05 0.05 -0.02 0.03 0.23 -0.09 0.01 0.18 0.00 -0.09 -0.01 0.02 -0.01 -0.03 0.04 -0.09 0.26 -0.09 0.01 0.15 -0.18 -0.05 -0.04 0.04 0.01 0.04 -0.05 -0.12 0.02 -0.12 0.02 0.03 0.64 -0.38 0.01 0.03 -0.03 0.01 0.02 -0.03 -0.09 -0.09 -0.02 -0.00 -0.01 0.01 -0.01 0.01 0.03 -0.01 -0.01 0.02 -0.12 0.02 0.13 0.06 -0.05 0.11 -0.05 0.10 0.12 -0.01 0.01 -0.01 -0.04 0.02 -0.01 0.02 -0.02 -0.02 -0.02 0.03 -0.02 -0.01 0.00 -0.01 -0.00 -0.01 -0.02 0.01 0.02 -0.02 0.05 0.21 -0.07 -0.06 0.09 0.03 0.15 -0.03 -0.03 0.08 -0.09 -0.15 -0.01 -0.03 -0.00 0.02 -0.06 0.08 0.29 0.02 -0.10 -0.12 0.15 0.02 0.06 -0.04 -0.01 0.04 -0.03 0.07 -0.03 0.18 0.04 -0.04 -0.58 0.44 -0.00 0.00 0.03 -0.01 0.00 0.02 0.09 0.13 0.03 0.01 0.01 -0.01 0.01 -0.04 -0.04 -0.01 0.05 -0.02 -0.12 -0.12 0.04 -0.17 -0.06 -0.03 -0.06 -0.21 -0.04 -0.04 -0.00 0.03 0.03 -0.07 -0.04 -0.07 -0.01 0.03 -0.07 0.07 0.07 0.00 -0.00 -0.02 -0.01 0.07 0.02 -0.00 -0.03 -0.04 0.45 0.05 -0.00 -0.09 -0.06 -0.13 0.03 -0.03 0.03 0.01 -0.04 0.01 0.19 0.21 -0.07 0.21 0.21 0.01 0.04 0.06 -0.04 0.32 0.22 -0.10 -0.02 -0.01 0.01 -0.12 0.03 0.41 0.03 -0.00 0.01 -0.09 -0.03 0.21 -0.08 -0.18 -0.11 -0.03 -0.12 -0.10 0.02 -0.07 -0.12 -0.03 0.04 0.03 -0.05 -0.05 -0.02 -0.04 0.09 -0.02 0.01 -0.02 0.02 0.07 -0.08 0.08 0.04 0.09 0.04 0.02 0.01 -0.01 -0.01 0.02 -0.00 0.02 0.00 -0.01 0.02 -0.01 -0.01 -0.00 0.00 -0.02 0.00 -0.01 -0.03 -0.02 -0.02 -0.04 0.63 0.09 -0.01 -0.11 -0.11 -0.19 0.01 -0.02 0.01 0.00 -0.00 -0.00 -0.05 -0.05 0.01 -0.06 -0.05 -0.00 -0.02 0.07 -0.06 -0.03 -0.08 0.00 -0.06 -0.02 0.01 -0.21 0.06 0.59 0.04 -0.01 -0.03 -0.11 0.14 0.13 0.02 0.03 0.04 0.02 0.02 0.06 0.04 0.02 0.02 0.01 0.01 -0.02 -0.08 -0.08 -0.05 -0.01 0.10 -0.11 -0.01 0.02 0.01 0.06 0.00 -0.01 -0.01 0.04 0.02 0.00 0.00 0.01 0.02 0.01 0.02 -0.01 0.03 -0.00 0.02 -0.03 -0.01 -0.01 -0.01 -0.00 -0.11 -0.03 -0.09 0.04 0.01 -0.03 -0.06 0.02 -0.01 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.05 0.03 -0.09 0.07 -0.02 -0.05 0.06 -0.15 0.01 0.01 -0.01 0.69 -0.55 -0.21 0.01 -0.00 -0.00 0.01 0.01 -0.05 -0.01 0.03 -0.02 -0.00 -0.18 0.07 0.00 -0.01 0.03 0.01 -0.02 0.04 -0.00 -0.04 0.02 0.00 -0.00 -0.01 0.00 0.02 0.01 0.01 -0.02 -0.00 0.02 -0.03 0.01 0.04 -0.09 0.09 -0.06 0.10 0.12 -0.03 0.01 0.01 0.10 0.11 0.19 -0.04 0.23 -0.05 0.05 -0.16 -0.01 -0.18 -0.15 -0.15 -0.07 -0.08 -0.01 -0.22 -0.21 -0.20 -0.05 0.05 -0.03 0.00 -0.00 0.00 0.06 -0.06 0.06 -0.04 -0.11 -0.10 0.08 0.01 -0.03 0.06 -0.00 0.09 0.10 0.40 -0.32 -0.14 0.30 0.02 0.01 -0.02 -0.01 -0.12 0.26 -0.11 0.00 -0.01 0.01 0.00 0.07 -0.03 -0.01 -0.02 -0.02 -0.02 -0.02 -0.05 -0.00 0.02 -0.00 -0.03 -0.02 -0.01 0.14 0.11 0.01 -0.03 -0.14 0.17 -0.01 0.02 0.02 -0.04 0.03 0.03 0.07 -0.01 -0.04 -0.00 -0.02 0.02 -0.16 0.04 0.09 0.20 0.07 -0.04 0.01 0.02 -0.19 -0.06 -0.19 0.22 -0.16 -0.25 0.19 0.09 -0.00 0.33 0.04 0.02 0.00 -0.07 -0.04 -0.09 -0.03 0.04 -0.05 0.05 0.16 0.08 0.07 0.07 -0.05 0.05 0.06 0.06 -0.12 -0.39 0.32 0.14 0.18 -0.06 -0.04 0.00 0.01 0.04 -0.17 0.12 0.01 -0.00 -0.01 -0.07 0.01 0.11 -0.02 -0.04 -0.02 -0.01 -0.04 -0.00 0.04 -0.00 -0.04 0.00 0.01 0.00 -0.11 -0.11 -0.03 -0.07 0.17 -0.06 0.01 -0.02 -0.01 0.10 -0.04 -0.04 0.01 0.02 0.00 0.01 -0.01 0.01 -0.05 -0.02 -0.01 0.04 -0.02 0.02 -0.01 0.04 -0.04 0.03 0.00 0.06 0.02 -0.02 0.05 -0.00 -0.07 0.05 0.02 0.02 -0.02 0.03 0.03 0.02 -0.05 -0.02 0.01 -0.18 -0.37 -0.22 0.00 0.00 -0.01 -0.01 0.02 -0.04 0.30 0.47 -0.46 -0.02 -0.04 -0.00 0.01 -0.01 -0.01 -0.14 0.27 -0.06 0.00 -0.00 -0.00 0.03 0.00 -0.05 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.02 -0.02 0.01 -0.00 0.00 0.00 0.13 0.12 0.03 0.05 -0.15 0.10 0.02 0.03 0.01 -0.09 -0.01 0.17 0.08 0.11 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.02 0.01 0.00 0.01 0.01 -0.01 0.01 -0.02 -0.02 -0.22 0.18 -0.03 -0.27 -0.14 -0.36 0.01 -0.01 -0.00 0.06 0.13 0.07 -0.00 -0.01 -0.00 -0.01 -0.01 0.01 -0.19 -0.00 0.03 -0.03 0.02 0.00 0.02 -0.01 0.02 -0.05 0.18 -0.16 0.02 -0.01 -0.03 -0.30 0.17 0.40 -0.01 -0.00 0.01 0.03 -0.02 0.09 0.12 0.03 -0.06 -0.01 0.01 -0.00 0.17 0.24 0.08 0.13 -0.30 0.11 -0.01 0.00 -0.00 0.18 -0.07 -0.04 -0.01 0.09 0.04 -0.00 0.02 -0.00 0.02 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.02 0.01 -0.02 0.00 0.00 -0.00 -0.00 0.02 -0.03 0.02 0.02 -0.19 -0.03 0.03 -0.15 0.00 -0.24 -0.02 0.01 0.01 -0.09 -0.16 -0.12 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.23 0.05 -0.07 -0.07 0.01 0.01 0.03 0.02 0.02 0.13 -0.10 -0.15 0.01 -0.01 -0.02 -0.17 0.11 0.21 0.01 0.00 0.00 -0.05 -0.17 0.13 0.14 -0.02 -0.10 0.01 -0.02 -0.00 -0.31 -0.20 -0.02 -0.30 0.52 -0.03 0.00 0.01 0.00 0.04 -0.08 0.13 0.07 0.16 0.02 0.01 -0.01 0.01 -0.02 -0.03 0.00 -0.00 0.01 0.02 0.00 0.02 -0.02 0.02 -0.00 -0.01 0.02 0.02 -0.01 0.01 -0.06 -0.04 0.03 -0.02 0.00 0.01 -0.08 0.04 0.01 -0.01 -0.00 0.07 0.13 0.09 -0.02 0.00 0.01 0.09 -0.06 0.02 -0.24 0.10 -0.05 0.06 0.00 -0.01 -0.00 -0.00 -0.00 -0.09 0.16 -0.03 0.00 -0.00 0.00 0.01 -0.01 -0.01 0.02 0.00 0.00 -0.20 -0.12 -0.19 -0.09 0.12 0.14 0.01 -0.02 -0.02 0.21 0.02 -0.06 -0.44 0.34 0.55 -0.00 -0.00 0.00 0.02 0.05 -0.12 -0.06 -0.11 -0.01 0.07 0.01 0.07 -0.09 -0.06 -0.03 -0.03 0.04 0.13 0.09 0.07 -0.06 -0.02 -0.04 -0.08 0.01 -0.00 -0.05 -0.05 -0.19 -0.17 -0.10 -0.08 0.02 0.01 0.06 0.01 0.03 -0.02 0.01 0.09 0.19 0.12 0.00 -0.00 0.00 -0.02 0.01 0.02 -0.38 0.32 -0.19 0.04 -0.00 -0.01 0.02 0.00 -0.00 0.01 0.08 -0.14 -0.01 -0.00 0.01 0.01 0.01 -0.03 -0.01 0.00 -0.01 0.10 0.01 0.16 0.10 -0.07 -0.12 0.01 -0.00 0.02 -0.34 -0.17 0.03 0.13 0.10 -0.42 -0.00 -0.01 -0.00 0.00 0.06 -0.14 -0.06 -0.13 -0.02 0.05 0.07 -0.02 -0.02 0.08 -0.09 -0.05 -0.06 0.03 0.11 -0.01 0.04 -0.06 -0.05 0.04 -0.14 -0.19 -0.07 -0.00 0.04 0.07 -0.04 0.01 0.00 -0.05 -0.02 -0.07 -0.01 -0.00 0.00 -0.06 -0.10 -0.07 -0.03 -0.01 -0.01 0.06 -0.14 0.42 0.17 -0.06 0.02 0.47 0.38 -0.13 0.00 0.00 0.00 0.01 -0.01 -0.02 0.01 -0.02 0.00 -0.05 0.12 0.03 -0.01 -0.00 -0.02 -0.02 0.06 -0.12 0.06 0.21 0.05 -0.00 0.00 -0.00 0.13 0.05 -0.01 0.02 -0.10 0.09 0.00 0.02 0.01 -0.13 0.13 -0.10 0.05 -0.21 -0.12 -0.07 -0.03 0.03 0.05 -0.07 0.04 0.08 0.04 -0.00 -0.09 -0.04 -0.05 0.02 0.11 -0.00 -0.08 0.09 -0.11 0.04 0.07 -0.07 -0.03 0.00 0.00 -0.04 0.06 -0.09 -0.01 -0.01 0.01 -0.01 -0.08 -0.00 -0.03 -0.02 0.01 0.10 -0.14 0.31 0.05 0.06 -0.06 0.41 0.24 -0.11 0.00 -0.00 0.00 0.01 -0.00 -0.02 0.01 -0.03 0.01 -0.04 0.16 0.01 -0.01 0.01 -0.02 0.01 -0.02 0.06 0.17 0.13 -0.07 0.00 0.00 0.01 -0.13 -0.06 0.01 0.05 0.04 -0.15 0.01 0.02 0.01 -0.24 0.26 -0.25 -0.04 -0.42 -0.15 0.08 -0.13 -0.11 -0.05 0.06 0.12 -0.12 0.02 -0.17 -0.03 0.11 0.11 0.20 -0.14 0.02 0.16 -0.16 -0.05 0.22 -0.09 0.09 0.03 0.04 -0.01 -0.00 0.17 -0.06 -0.02 0.00 -0.02 0.02 -0.08 0.05 -0.03 0.01 0.02 -0.01 -0.02 0.08 -0.07 0.12 -0.11 0.18 -0.02 -0.03 0.02 -0.01 0.00 -0.03 0.09 -0.01 -0.00 -0.01 0.02 0.01 0.09 -0.05 -0.00 0.01 -0.01 0.05 -0.15 0.27 0.23 -0.07 -0.21 0.00 -0.00 -0.00 -0.23 0.04 0.10 -0.01 0.10 -0.11 0.01 0.01 0.00 -0.23 0.22 -0.19 -0.06 -0.34 -0.10 -0.02 0.04 0.00 0.01 0.02 -0.04 0.02 -0.03 0.02 0.01 -0.03 -0.00 -0.05 0.01 0.02 -0.02 0.02 0.07 -0.06 0.01 0.03 0.06 0.11 -0.05 0.05 0.25 -0.01 0.01 -0.00 -0.00 0.02 0.05 0.01 0.02 0.02 0.00 0.02 0.06 -0.17 -0.04 -0.03 0.03 -0.09 -0.16 0.03 -0.01 -0.03 -0.01 -0.06 0.04 0.07 -0.01 -0.00 0.02 0.07 0.01 -0.12 -0.00 0.01 -0.00 -0.02 -0.32 0.40 0.24 -0.22 -0.30 0.00 0.00 -0.02 -0.08 0.35 0.21 -0.09 -0.02 0.23 0.01 -0.01 0.00 -0.15 0.12 -0.10 -0.04 -0.21 -0.06 -0.04 0.04 -0.04 0.05 0.09 -0.03 0.02 -0.07 -0.05 -0.03 -0.06 0.03 -0.02 0.03 0.12 -0.03 -0.04 0.12 -0.08 -0.11 0.08 -0.02 -0.09 0.03 0.00 -0.12 0.06 0.03 -0.04 -0.00 0.08 0.24 0.08 0.01 0.02 -0.01 -0.01 0.04 -0.07 -0.44 0.41 -0.28 -0.02 -0.06 0.00 0.02 0.01 0.00 -0.10 0.28 -0.13 -0.00 0.01 0.00 0.00 -0.03 0.01 -0.00 -0.01 0.00 0.03 0.10 -0.08 -0.10 -0.01 0.07 -0.00 -0.01 0.02 -0.14 -0.24 -0.08 0.05 0.11 -0.27 -0.00 -0.01 0.00 0.10 0.04 -0.17 -0.05 -0.10 -0.01 -0.00 -0.01 -0.01 0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.02 -0.00 0.00 0.02 0.02 0.01 -0.06 -0.05 -0.08 0.04 -0.01 -0.02 0.06 0.02 -0.02 0.10 0.15 0.12 0.01 -0.01 -0.00 0.06 0.10 0.07 -0.02 -0.04 -0.01 -0.02 -0.10 0.32 -0.19 0.07 -0.02 0.18 0.36 -0.06 0.00 -0.01 -0.01 -0.05 0.07 0.03 -0.03 0.01 0.01 0.11 -0.10 -0.17 0.00 0.01 -0.02 0.02 -0.10 0.16 0.19 0.03 -0.14 0.00 -0.00 -0.01 -0.09 0.11 0.09 -0.04 0.04 0.04 -0.01 -0.01 -0.02 0.21 -0.27 0.28 0.02 0.43 0.16 0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.05 -0.02 0.02 -0.08 -0.04 0.02 0.01 0.00 -0.00 0.01 -0.00 0.02 -0.00 -0.01 0.02 -0.11 0.30 -0.18 -0.01 0.00 0.01 -0.05 0.02 -0.01 -0.04 -0.01 0.03 0.09 -0.07 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 0.00 0.01 -0.02 -0.01 0.00 0.00 -0.00 0.02 0.00 0.02 -0.01 -0.04 -0.02 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.01 0.02 -0.03 -0.00 0.01 0.06 -0.06 0.03 0.75 0.01 -0.51 -0.00 0.00 0.00 0.00 0.00 -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 -0.01 0.01 -0.05 0.02 -0.02 0.72 -0.34 0.01 0.00 -0.00 0.04 0.04 0.05 0.01 -0.00 -0.00 -0.07 0.04 -0.01 -0.12 0.02 0.00 -0.02 -0.03 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.02 0.01 -0.03 0.01 0.00 -0.02 0.01 -0.01 -0.01 0.02 0.11 0.16 -0.03 0.03 0.02 -0.00 -0.01 0.01 -0.00 0.30 -0.26 -0.26 -0.03 0.00 0.05 0.00 -0.01 -0.01 -0.19 -0.00 0.16 0.02 0.03 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.05 -0.04 -0.08 0.06 0.11 0.02 0.05 -0.04 0.02 0.01 -0.15 0.08 -0.01 0.00 -0.01 0.01 -0.07 0.01 0.02 -0.01 0.00 -0.25 0.12 0.09 0.13 -0.25 0.18 0.03 0.05 -0.00 0.02 0.00 0.01 -0.27 0.55 -0.14 0.00 0.02 0.00 0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.28 0.21 0.17 -0.05 -0.30 -0.14 -0.01 -0.01 -0.00 0.07 -0.15 -0.12 -0.11 0.13 0.03 -0.00 0.00 0.00 -0.03 0.02 -0.02 0.00 -0.03 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.05 0.04 0.00 0.06 0.03 0.05 0.01 -0.00 0.01 0.19 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.26 -0.12 -0.11 0.06 -0.22 0.17 -0.06 -0.07 0.01 0.02 -0.01 0.00 -0.25 0.49 -0.11 0.00 -0.01 0.00 0.02 0.01 -0.04 0.01 -0.00 0.00 -0.29 -0.21 -0.19 0.03 0.32 0.16 0.01 -0.00 0.02 -0.22 0.04 0.11 0.11 -0.00 -0.22 -0.00 -0.00 -0.01 -0.10 -0.02 0.12 0.06 0.05 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.04 0.05 -0.03 -0.01 0.01 0.01 -0.08 0.03 0.03 -0.21 0.16 -0.00 -0.00 0.00 -0.03 0.01 -0.04 -0.01 0.01 -0.00 0.18 -0.08 -0.07 0.05 -0.02 0.01 -0.03 -0.05 0.01 -0.00 0.01 0.01 -0.00 0.02 -0.02 -0.02 0.01 0.00 0.02 0.03 -0.08 -0.01 0.01 0.01 -0.13 -0.32 0.23 0.38 0.16 -0.18 -0.02 0.03 0.01 0.41 -0.37 -0.37 0.08 -0.09 -0.07 -0.00 0.00 0.00 0.11 -0.02 -0.06 -0.00 0.01 0.01 -0.05 0.00 0.00 0.04 0.22 -0.16 0.06 0.06 0.26 -0.25 -0.10 -0.02 0.20 -0.21 -0.09 0.19 -0.13 -0.12 0.32 -0.09 -0.03 -0.03 -0.01 0.00 -0.01 -0.24 0.07 0.00 0.02 -0.02 0.14 -0.21 0.23 -0.02 -0.00 0.01 -0.02 0.01 0.01 -0.16 0.03 -0.00 -0.02 -0.04 0.01 -0.01 0.00 -0.00 0.05 -0.10 0.01 0.01 0.01 -0.01 -0.03 0.08 0.02 0.00 0.00 0.00 -0.04 -0.07 0.02 0.07 0.06 -0.01 -0.00 0.00 -0.00 0.04 -0.01 -0.02 0.01 -0.02 0.01 -0.01 -0.00 -0.02 -0.36 0.00 0.29 0.17 0.04 -0.11 -0.00 -0.00 -0.01 0.00 0.02 -0.01 0.01 0.01 0.03 -0.03 -0.01 -0.00 0.03 -0.02 -0.02 0.08 -0.02 0.02 -0.05 -0.01 0.04 0.02 0.01 -0.00 0.03 0.29 -0.05 -0.02 -0.01 0.01 -0.12 0.07 -0.18 -0.00 0.00 -0.01 -0.02 0.01 -0.01 0.23 -0.03 -0.01 -0.01 -0.05 -0.00 0.00 -0.01 -0.00 -0.03 0.05 -0.01 -0.02 -0.01 0.01 0.05 -0.10 -0.07 -0.01 -0.01 0.00 0.11 0.16 -0.03 0.11 0.17 0.02 0.00 -0.01 -0.00 -0.05 0.04 0.04 -0.03 0.03 0.03 -0.01 0.01 0.03 0.65 -0.02 -0.49 -0.09 -0.03 0.06 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.01 0.04 -0.03 -0.02 0.00 0.00 0.01 -0.01 0.02 -0.17 0.11 0.01 0.00 -0.00 0.01 0.02 0.02 0.01 0.01 -0.01 -0.08 0.07 -0.07 -0.05 -0.00 0.01 -0.09 -0.17 0.02 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.00 0.01 0.09 -0.07 -0.03 -0.04 0.01 0.33 0.39 0.00 0.47 0.55 -0.01 0.00 -0.02 -0.01 -0.08 0.09 0.08 -0.09 0.07 0.10 0.00 -0.01 -0.01 -0.19 0.01 0.14 0.01 0.01 -0.01 0.01 0.00 -0.03 -0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.00 -0.00 0.03 -0.00 -0.01 0.26 -0.02 0.19 -0.37 -0.23 0.07 0.00 0.00 0.00 -0.01 -0.06 0.00 0.00 -0.00 0.01 -0.23 0.48 -0.40 -0.01 -0.00 -0.01 0.09 -0.07 0.06 0.10 -0.07 0.05 0.10 0.06 -0.04 0.00 0.00 0.00 -0.01 0.02 -0.01 0.01 0.00 -0.00 -0.01 0.03 0.02 -0.00 0.01 -0.00 0.05 0.05 0.03 -0.06 -0.11 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 0.03 -0.01 -0.01 -0.23 0.02 0.15 -0.26 -0.00 0.18 -0.03 0.01 0.03 0.00 0.01 -0.01 -0.00 -0.01 -0.01 0.01 0.00 -0.00 0.00 -0.02 -0.00 0.10 0.22 0.20 -0.01 -0.05 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.08 -0.18 0.14 -0.03 0.00 0.01 0.66 -0.35 -0.12 -0.02 -0.01 0.01 0.04 0.04 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.03 0.01 0.00 0.27 0.30 0.09 -0.08 -0.21 -0.08 -0.00 -0.01 -0.00 -0.00 0.01 0.01 -0.05 0.04 0.05 -0.01 0.01 -0.00 0.07 -0.03 0.00 0.08 0.03 -0.05 -0.36 0.55 0.31 0.01 -0.11 0.04 -0.00 -0.06 -0.14 0.07 -0.01 -0.01 0.21 -0.18 -0.07 0.14 -0.08 0.03 0.25 0.16 -0.04 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.03 0.01 -0.02 -0.11 0.20 -0.16 -0.02 -0.01 0.02 -0.28 0.10 0.09 -0.01 0.03 -0.05 0.00 0.00 0.02 -0.00 -0.00 -0.00 -0.04 0.10 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.09 -0.10 -0.03 0.02 0.06 0.02 -0.00 -0.00 0.00 0.02 0.01 0.00 0.03 -0.03 -0.02 0.01 -0.00 0.00 -0.04 0.01 0.01 -0.06 -0.01 0.04 -0.01 -0.04 0.01 0.00 0.01 -0.01 -0.00 0.01 0.01 0.01 0.00 0.00 -0.00 -0.02 -0.00 -0.32 0.04 -0.28 0.43 0.48 0.05 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.04 0.02 -0.17 0.39 -0.28 0.00 0.01 0.01 0.23 -0.09 -0.10 -0.01 0.10 -0.09 -0.11 -0.01 0.04 -0.00 0.00 -0.00 0.01 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 0.06 0.07 0.02 -0.01 -0.03 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.01 -0.00 -0.07 0.01 0.05 -0.08 -0.00 0.06 0.11 -0.23 0.53 0.01 0.14 -0.11 -0.02 -0.02 -0.15 -0.03 0.00 -0.03 -0.01 0.02 -0.00 -0.12 0.36 0.01 0.01 -0.42 -0.29 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.01 0.01 0.01 -0.10 0.12 -0.15 0.01 -0.01 -0.01 -0.21 0.10 0.05 0.14 -0.13 0.10 0.03 0.02 -0.01 -0.00 -0.00 -0.00 -0.06 0.14 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.04 -0.05 -0.02 0.02 0.04 0.02 0.01 0.00 0.00 -0.02 -0.01 -0.00 -0.03 0.04 -0.00 0.01 -0.00 0.00 -0.02 0.01 -0.00 -0.04 -0.01 0.03 0.50 0.32 0.07 -0.03 -0.07 0.04 -0.03 -0.02 -0.05 -0.20 -0.08 -0.02 -0.03 0.01 0.01 -0.18 -0.49 -0.35 0.05 -0.01 -0.05 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.04 -0.04 0.00 0.02 0.01 0.34 -0.13 -0.12 0.02 -0.01 0.01 -0.13 -0.04 0.05 -0.00 -0.00 -0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.07 0.07 0.02 -0.02 -0.05 -0.02 -0.01 -0.01 -0.00 0.03 0.02 0.00 0.01 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 0.01 0.08 0.02 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 -0.03 -0.03 -0.02 0.25 0.58 0.48 0.13 0.43 0.22 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 0.01 0.02 0.01 -0.01 -0.02 -0.01 -0.22 0.08 0.09 -0.06 0.07 -0.06 0.13 0.05 -0.05 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 -0.03 -0.04 -0.01 0.00 0.02 0.01 -0.00 0.00 0.00 0.01 0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.01 0.05 -0.08 -0.00 -0.01 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.02 0.04 -0.39 0.59 -0.03 0.25 -0.50 -0.37 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.06 0.07 -0.08 0.00 -0.01 0.01 -0.07 0.03 -0.05 0.09 -0.07 0.06 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 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 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 -0.00 0.00 -0.01 -0.01 -0.54 -0.27 0.05 0.20 0.12 0.19 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 0.03 0.02 -0.01 0.00 -0.01 -0.02 0.00 0.04 0.01 -0.04 -0.18 0.10 0.64 -0.00 -0.01 -0.02 -0.15 0.08 0.19 0.00 -0.00 -0.00 0.01 -0.01 0.02 -0.02 0.01 0.01 0.00 0.01 -0.00 -0.06 -0.05 -0.01 0.00 -0.05 0.06 -0.00 0.00 -0.00 0.02 -0.02 0.02 -0.01 -0.04 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.01 0.01 0.04 -0.01 -0.03 0.25 0.10 -0.02 0.41 0.22 0.45 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.00 0.01 -0.01 0.02 -0.05 0.23 0.02 0.00 -0.01 -0.08 -0.16 0.02 -0.02 -0.01 0.02 0.06 -0.03 -0.26 -0.01 -0.02 -0.05 -0.31 0.17 0.40 0.00 0.00 -0.01 0.04 -0.03 0.10 -0.07 0.03 0.06 -0.00 -0.00 0.00 0.02 0.01 0.00 -0.00 0.02 -0.02 -0.00 0.01 -0.00 0.06 -0.08 0.08 -0.03 -0.12 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 0.04 0.03 0.03 0.11 -0.03 -0.09 -0.07 -0.03 0.01 -0.16 -0.08 -0.18 -0.00 -0.00 0.00 0.01 0.04 0.02 0.01 0.04 -0.05 0.07 -0.16 0.71 0.04 -0.00 -0.01 -0.24 -0.49 0.05 0.01 0.00 -0.00 -0.01 0.01 0.07 0.00 0.01 0.02 0.12 -0.07 -0.15 0.00 0.01 -0.01 0.01 -0.02 0.06 -0.06 -0.01 0.04 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.03 0.05 -0.01 -0.04 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.07 -0.06 0.05 0.05 -0.03 -0.06 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.03 -0.02 0.30 0.47 0.53 -0.00 -0.00 0.00 -0.00 0.01 -0.04 0.57 0.07 -0.18 0.02 0.03 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.02 0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 0.01 -0.02 -0.00 -0.01 -0.00 -0.08 0.05 -0.03 0.04 0.09 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 -0.07 -0.02 0.00 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.10 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.02 0.01 -0.05 0.03 -0.03 -0.04 -0.03 -0.05 0.03 0.55 0.45 0.10 -0.04 0.43 -0.52 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 0.06 0.04 0.06 0.01 0.00 0.00 -0.04 -0.06 -0.06 -0.00 0.00 -0.01 0.03 -0.03 0.09 -0.07 -0.01 0.02 -0.04 -0.05 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.05 0.04 0.07 0.00 -0.00 -0.01 0.06 -0.04 0.13 -0.09 0.06 0.09 -0.00 -0.00 0.00 0.02 0.01 -0.00 -0.00 0.01 -0.01 0.01 -0.06 0.02 -0.29 0.39 -0.49 0.17 0.61 0.16 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 0.00 0.02 -0.02 -0.01 0.00 -0.07 -0.02 -0.09 -0.00 -0.00 -0.00 0.01 0.02 0.02 -0.00 -0.00 0.01 -0.01 0.03 -0.12 0.02 0.00 -0.01 0.04 0.07 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 0.01 0.05 -0.03 -0.06 0.01 -0.01 -0.06 0.26 -0.17 0.61 -0.38 0.33 0.44 -0.00 -0.00 -0.00 0.07 0.02 -0.01 -0.01 0.03 -0.03 -0.00 0.01 -0.00 0.05 -0.07 0.09 -0.03 -0.11 -0.03 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 0.03 0.01 0.43 -0.34 0.30 0.60 -0.09 -0.44 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.08 -0.01 -0.13 -0.01 -0.00 0.00 -0.01 0.02 -0.10 -0.04 -0.03 0.04 0.06 0.07 -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 0.01 -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 -0.00 -0.02 -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 0.04 -0.08 -0.32 -0.17 0.34 0.37 -0.41 0.65 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.07 0.01 -0.04 -0.00 0.00 0.00 -0.03 -0.05 0.01 0.01 0.01 0.02 -0.01 -0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.05 0.00 -0.02 -0.54 -0.24 0.61 -0.23 0.27 -0.38 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.00 0.02 -0.00 0.01 0.00 -0.05 -0.09 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -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 -0.01 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 -0.08 -0.03 0.09 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.01 -0.03 -0.05 -0.01 0.46 0.85 0.17 -0.00 0.00 0.00 -0.02 -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 -0.01 -0.08 0.06 0.05 0.04 -0.04 0.06 -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 -0.01 -0.00 -0.02 0.01 -0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.04 0.04 -0.06 -0.00 0.00 0.00 -0.02 0.01 0.01 -0.05 -0.00 0.03 0.84 -0.03 -0.50 0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.01 0.03 0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -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 -0.01 -0.00 0.05 0.11 0.07 -0.04 0.02 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.15 0.04 0.11 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.01 -0.00 0.05 0.10 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 0.01 -0.00 -0.01 0.02 0.00 0.01 -0.04 0.03 0.03 0.66 -0.55 -0.40 -0.05 0.04 -0.03 0.00 -0.01 0.01 -0.06 0.10 -0.17 0.05 0.03 0.03 -0.00 -0.00 -0.00 0.03 0.06 0.03 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.02 0.68 -0.21 -0.50 -0.00 -0.00 0.00 0.06 -0.00 -0.03 -0.00 -0.00 -0.00 0.02 0.04 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.05 0.02 0.00 -0.04 0.01 0.03 -0.10 -0.03 -0.05 -0.00 0.00 0.01 0.14 -0.12 -0.08 -0.12 0.09 -0.15 -0.00 0.00 -0.00 0.01 -0.02 0.04 0.00 0.00 0.00 0.01 0.02 0.01 -0.14 -0.28 -0.16 0.01 0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.18 -0.05 -0.13 0.01 0.00 -0.00 -0.10 0.00 0.06 -0.00 -0.00 -0.00 0.02 0.04 0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.02 -0.01 0.02 -0.02 0.02 0.03 -0.26 0.20 -0.35 -0.00 0.00 -0.00 0.02 -0.03 0.05 -0.01 -0.00 -0.01 -0.02 -0.04 -0.02 0.33 0.66 0.37 -0.06 0.01 -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 -0.02 0.27 -0.08 -0.20 0.00 0.00 -0.00 -0.04 -0.00 0.02 0.00 0.00 0.00 -0.03 -0.05 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.03 0.01 0.00 -0.02 0.00 0.01 -0.02 -0.00 0.01 -0.03 0.03 -0.04 0.05 -0.04 -0.05 0.44 -0.35 0.62 0.00 -0.00 0.00 -0.01 0.02 -0.04 0.01 0.01 0.01 -0.01 -0.02 -0.01 0.15 0.31 0.17 -0.04 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.05 -0.06 0.02 0.04 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.10 -0.05 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 0.01 0.00 0.14 -0.11 -0.09 0.03 -0.03 0.05 -0.01 0.03 -0.05 0.27 -0.45 0.80 -0.10 -0.04 -0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 -0.00 -0.00 0.00 0.05 0.00 -0.03 -0.00 -0.00 -0.00 0.02 0.04 0.01 0.00 0.01 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 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.04 0.01 -0.05 0.04 0.11 0.03 0.51 -0.32 0.78 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.08 -0.28 -0.06 0.02 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.05 -0.02 0.01 0.80 0.46 0.18 0.00 -0.00 -0.00 0.02 0.01 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.03 -0.05 0.09 -0.09 -0.05 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.08 0.04 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.02 0.02 -0.00 0.00 -0.01 -0.05 -0.02 -0.03 0.02 -0.08 0.10 0.80 0.46 0.35 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -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 0.01 0.04 -0.00 0.00 0.00 -0.00 -0.04 -0.05 -0.05 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.13 0.62 0.76 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 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 -0.02 -0.00 -0.06 0.02 0.04 -0.01 0.00 0.00 0.00 0.25 0.03 0.96 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 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 -0.03 -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 0.22 0.87 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.03 -0.00 -0.00 -0.00 -0.02 -0.02 -0.06 0.23 0.13 0.03 0.02 0.00 0.01 -0.29 -0.09 -0.17 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.08 0.33 0.06 -0.03 -0.07 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.08 0.04 0.01 -0.05 -0.01 -0.02 0.77 0.23 0.46 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.00 0.00 -0.00 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 11.00931 18.99840 18.99840 18.99840 15.99491 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 212.08903 2702.27805 3974.12317 4448.02416 0.99998 4.0E-5 0.00664 -2.6E-4 0.99948 0.03227 -0.00664 -0.03227 0.99946 asymmetric 1 0.03205 0.02179 0.01947 0.66786 0.45412 0.40574 554259.9 55.14 57.60 81.02 95.15 109.31 119.39 136.51 153.53 170.66 189.42 203.62 222.93 250.00 266.00 277.96 288.13 315.94 323.88 337.23 346.34 359.55 364.88 405.93 427.72 458.97 492.72 533.83 572.15 612.58 649.47 664.42 695.06 708.39 722.07 734.71 753.82 768.21 798.04 868.30 921.97 961.01 976.05 1000.94 1068.77 1091.08 1102.50 1202.00 1294.84 1348.00 1393.73 1422.37 1480.19 1639.94 1860.30 2298.54 2314.80 2324.68 2360.64 2374.89 2382.22 2403.27 2518.44 3624.66 3872.23 4556.79 4732.64 4972.87 4988.21 5044.55 5107.69 5139.51 5233.10 5321.37 5383.50 5481.56 5502.48 5514.87 5516.51 0.211106 0.234169 0.235113 0.160291 -936.347742 -936.324680 -936.323736 -936.398558 146.943 79.941 157.475 0.000 0.000 0.000 0.889 2.981 41.959 0.889 2.981 32.235 145.166 73.979 83.281 1 0.594 1.982 5.344 2 0.594 1.981 5.257 3 0.596 1.975 4.582 4 0.598 1.970 4.265 5 0.599 1.965 3.992 6 0.600 1.961 3.819 7 0.603 1.953 3.557 8 0.606 1.944 3.328 9 0.609 1.934 3.123 10 0.612 1.922 2.922 11 0.615 1.912 2.783 12 0.620 1.897 2.611 13 0.627 1.875 2.394 14 0.631 1.860 2.279 15 0.635 1.849 2.197 16 0.638 1.840 2.131 17 0.647 1.811 1.962 18 0.650 1.803 1.918 19 0.654 1.788 1.845 20 0.658 1.778 1.798 21 0.663 1.763 1.731 22 0.665 1.757 1.705 23 0.681 1.707 1.521 24 0.691 1.679 1.432 25 0.705 1.637 1.315 26 0.722 1.591 1.201 27 0.743 1.532 1.076 28 0.764 1.475 0.971 29 0.788 1.414 0.873 30 0.810 1.358 0.792 31 0.820 1.335 0.761 32 0.839 1.288 0.702 33 0.848 1.267 0.678 34 0.857 1.246 0.653 35 0.866 1.226 0.632 36 0.879 1.197 0.601 37 0.889 1.175 0.578 38 0.910 1.129 0.535 39 0.962 1.024 0.444 0.186741e-73 -73.728759 -169.766742 0.236250e+24 23.373371 53.819176 0.621720e-88 -88.206405 -203.102754 1 0.539978e+01 0.732376 1.686358 2 0.516777e+01 0.713303 1.642441 3 0.366844e+01 0.564481 1.299766 4 0.312018e+01 0.494180 1.137890 5 0.271229e+01 0.433336 0.997793 6 0.248063e+01 0.394562 0.908513 7 0.216508e+01 0.335474 0.772458 8 0.192069e+01 0.283456 0.652683 9 0.172343e+01 0.236394 0.544318 10 0.154784e+01 0.189726 0.436860 11 0.143614e+01 0.157197 0.361959 12 0.130678e+01 0.116201 0.267564 13 0.115836e+01 0.063843 0.147005 14 0.108455e+01 0.035249 0.081164 15 0.103475e+01 0.014836 0.034160 16 0.995583e+00 -0.001923 -0.004427 17 0.900932e+00 -0.045308 -0.104325 18 0.876799e+00 -0.057100 -0.131478 19 0.838686e+00 -0.076401 -0.175919 20 0.814308e+00 -0.089211 -0.205417 21 0.781040e+00 -0.107327 -0.247129 22 0.768265e+00 -0.114489 -0.263620 23 0.680686e+00 -0.167053 -0.384655 24 0.640694e+00 -0.193349 -0.445203 25 0.589635e+00 -0.229417 -0.528252 26 0.541373e+00 -0.266503 -0.613647 27 0.490338e+00 -0.309505 -0.712660 28 0.448976e+00 -0.347777 -0.800786 29 0.410584e+00 -0.386598 -0.890175 30 0.379464e+00 -0.420829 -0.968996 31 0.367770e+00 -0.434424 -1.000299 32 0.345279e+00 -0.461829 -1.063401 33 0.336068e+00 -0.473573 -1.090441 34 0.326940e+00 -0.485532 -1.117978 35 0.318799e+00 -0.496483 -1.143194 36 0.306971e+00 -0.512902 -1.181001 37 0.298429e+00 -0.525159 -1.209224 38 0.281662e+00 -0.550272 -1.267048 39 0.246532e+00 -0.608126 -1.400263 0.786548e+09 8.895725 20.483164 1 0.592288e+01 0.772533 1.778823 2 0.569190e+01 0.755257 1.739044 3 0.420236e+01 0.623493 1.435646 4 0.365999e+01 0.563480 1.297460 5 0.325799e+01 0.512950 1.181111 6 0.303052e+01 0.481517 1.108734 7 0.272207e+01 0.434899 1.001391 8 0.248470e+01 0.395274 0.910152 9 0.229450e+01 0.360688 0.830514 10 0.212659e+01 0.327685 0.754521 11 0.202069e+01 0.305500 0.703439 12 0.189917e+01 0.278563 0.641415 13 0.176166e+01 0.245923 0.566259 14 0.169426e+01 0.228979 0.527243 15 0.164922e+01 0.217279 0.500303 16 0.161408e+01 0.207926 0.478768 17 0.153038e+01 0.184799 0.425515 18 0.150934e+01 0.178788 0.411675 19 0.147642e+01 0.169210 0.389619 20 0.145556e+01 0.163030 0.375392 21 0.142737e+01 0.154538 0.355837 22 0.141664e+01 0.151260 0.348289 23 0.134459e+01 0.128590 0.296090 24 0.131270e+01 0.118167 0.272090 25 0.127309e+01 0.104859 0.241448 26 0.123694e+01 0.092350 0.212643 27 0.120031e+01 0.079293 0.182578 28 0.117200e+01 0.068926 0.158709 29 0.114698e+01 0.059555 0.137130 30 0.112769e+01 0.052189 0.120170 31 0.112069e+01 0.049485 0.113943 32 0.110763e+01 0.044396 0.102225 33 0.110245e+01 0.042358 0.097532 34 0.109740e+01 0.040366 0.092946 35 0.109299e+01 0.038615 0.088914 36 0.108671e+01 0.036115 0.083157 37 0.108229e+01 0.034343 0.079078 38 0.107388e+01 0.030954 0.071274 39 0.105747e+01 0.024270 0.055884 0.100000e+01 0.000000 0.000000 0.121403e+09 8.084231 18.614630 0.247409e+07 6.393415 14.721382 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.2293 0.0508 4.8166 8.6870 -94.8309 -101.6709 -52.2760 3.2429 12.9563 10.6962 -11.9050 -18.7450 30.6500 3.2429 12.9563 10.6962 95.0541 -4.9055 22.3833 -24.5272 30.6600 45.5213 13.8614 1.1815 9.2577 11.7375 -1795.4644 -1389.1109 -445.4427 43.1667 133.9101 36.2850 47.5343 62.7148 95.5862 -550.2239 -404.3008 -298.8786 29.9398 40.1265 -3.3417 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5588489 1.472E-9 1.628E-5 0.2111064 0.2341686 -936.3246802 -936.3237361 -936.3985577 -5.1637903,-12.2315968,17.3953872,0.2084764,17.3573128,4.1232279 C01 [X(B1F3H16O8)] -2.6973249 1.3573736 -1.6009106 2.4012618 -0.1229693 -0.0594747 -0.1133504 2.3529883 -0.0016153 -0.0638499 0.0202847 2.3044487 -0.9319596 -0.3039318 0.0468864 -0.3337198 -1.0479051 0.1013036 0.0368812 0.1024231 -0.6477208 -0.7775392 0.0402983 -0.3087306 0.0412038 -0.6537561 -0.0465408 -0.2607916 -0.0523581 -1.2186823 -0.7659425 0.3037579 -0.0820583 0.3156381 -1.1188025 0.1757192 -0.0914827 0.1776462 -0.6532715 -1.6136003 0.0538918 0.1278581 0.042077 -1.2664389 -0.3563989 0.1156902 -0.3699483 -1.0732278 0.3393675 -0.0281094 -0.0101934 -0.0689357 1.4612536 0.4814295 -0.0235808 0.4715658 0.612489 1.5914621 0.1592305 0.313517 0.1879786 0.3963213 0.0023481 0.3668228 0.0034031 0.4689993 0.4227469 0.014631 -0.0069883 -0.0001655 0.3274065 -0.074228 -0.0147096 -0.0293397 0.3804902 0.5580436 -0.1960452 -0.17917 -0.1927795 0.6926427 0.212297 -0.1610642 0.1871251 0.4439445 -1.3060692 -0.0044626 -0.0438069 -0.0094599 -1.0145962 -0.2305266 -0.088015 -0.2344455 -0.7759032 0.4506409 -0.117087 -0.0851516 -0.1165466 0.9604993 0.2863544 -0.0972433 0.3258167 0.5077616 -0.8761525 0.0898741 0.0646622 0.0956348 -1.31981 0.0927621 0.0333844 0.0597135 -1.0836848 0.382402 -0.0303587 -0.033301 -0.0187177 0.7460764 -0.460664 -0.0453823 -0.4832083 0.8843398 0.4136102 0.0361857 -0.0235324 0.037545 0.3819479 0.0599427 -0.0063332 0.0131424 0.3627488 0.3696203 -0.0354577 -0.0522367 -0.0526486 0.34576 -0.0282494 -0.0102045 0.016264 0.4104158 -1.0815753 0.023395 0.0120868 0.0192277 -0.8440968 0.0259413 0.0121836 0.0264086 -0.8088208 0.5347665 -0.0888722 0.1000701 -0.0863087 0.4355584 -0.1393353 0.0861366 -0.1514593 0.463967 -1.04051 -0.0159733 0.0810789 -0.0126251 -0.9857816 -0.0333999 0.0873262 -0.0327477 -0.9083248 0.4009354 0.0206974 -0.0181875 0.0048934 0.413043 -0.0190171 -0.0576565 0.0275362 0.2917655 -1.0907256 0.0555233 0.0662353 0.0440195 -1.0725138 0.1384179 0.0695364 0.1413996 -1.0986188 0.5661132 -0.1738165 -0.2540749 -0.1487616 0.5602337 0.175481 -0.199905 0.1669214 0.618698 0.7847808 0.1131484 0.1751145 0.0854258 0.4324202 0.018256 0.1372667 0.0230427 0.4206219 -1.0409843 0.0554149 0.0439193 0.0744901 -0.8358441 -0.1546124 0.0519447 -0.1383347 -1.0196313 0.7218606 0.1588152 0.0790583 0.1237864 0.4313747 0.0563313 0.1000954 0.0829666 0.4462615 0.4115167 -0.0796329 0.0270743 -0.0193375 0.4577191 -0.0633175 -0.0063785 -0.1111103 0.5070975 -0.8624393 0.0859428 -0.0329112 0.1217754 -1.1299044 -0.0605509 -0.0255628 -0.0757515 -1.0876921 0.3607555 -0.0195656 -0.0200666 -0.0016347 0.497594 -0.1773978 -0.0691444 -0.2032704 0.8300009 0.6776138 0.0054762 0.072323 -0.0187044 0.3966103 0.0192698 0.1240362 0.036314 0.4215281 105.7666541|-1.1937379|105.5170063|2.1214709|1.4608195|103.8471659 0.000060756 -0.000025209 -0.000001944 0.000015291 0.000018099 0.000007828 0.000008827 -0.000002299 0.000000207 -0.000004337 0.000049683 -0.000008122 -0.000049570 0.000009454 0.000001800 0.000018104 0.000007188 -0.000005217 0.000005382 0.000001613 0.000038303 0.000018244 0.000002253 0.000006120 -0.000007660 0.000001611 0.000003841 0.000025066 -0.000030007 -0.000016823 0.000002610 0.000007146 0.000001804 -0.000001116 -0.000022797 -0.000013250 -0.000025008 0.000014780 0.000016551 0.000006936 -0.000008699 0.000001863 -0.000005723 0.000011732 0.000001324 -0.000014704 -0.000011224 -0.000011713 0.000014475 0.000003101 0.000002443 -0.000008714 -0.000032876 -0.000006920 0.000000456 -0.000003527 -0.000005490 0.000005190 0.000003444 -0.000005033 -0.000011496 0.000009300 0.000004372 -0.000023597 0.000001708 -0.000013427 0.000006858 0.000003395 0.000001807 0.000007726 -0.000000102 0.000007156 -0.000014244 0.000021216 -0.000003977 0.000009750 0.000008532 -0.000010557 -0.000017412 -0.000024408 -0.000002757 -0.000022092 -0.000013107 0.000009810 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4919,-1.6138,.2443;2.4199,-.5573,.1923;.9033,-1.8124,-1.0243;2.1129,-2.789,.665;.4144,-1.2465,1.217;.4276,-.2919,1.5873;-.5447,-1.4351,.8973;-.9315,-.086,-3.1609;-1.6829,1.4124,-1.4123;-2.0132,-1.5532,.4986;-2.3499,-.7011,.8754;.2228,1.112,2.1667;.3609,1.8293,1.4894;-2.0627,-1.4429,-.4607;.7865,1.3216,2.9221;-.6673,.1974,-2.2763;-.3243,-.5985,-1.8371;-2.0783,2.1054,-.8413;-2.6692,2.6188,-1.4056;.3743,2.9554,.2283;.9566,2.5393,-.4438;-.5244,2.8142,-.1327;1.7882,1.5249,-1.7131;.9664,1.1262,-2.0603;2.1571,.8309,-1.1452;-2.5928,.8753,1.5907;-2.525,1.3829,.755;-1.715,.9871,1.9983; Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4919,-1.6138,.2443;2.4199,-.5573,.1923;.9033,-1.8124,-1.0243;2.1129,-2.789,.665;.4144,-1.2465,1.217;.4276,-.2919,1.5873;-.5447,-1.4351,.8973;-.9315,-.086,-3.1609;-1.6829,1.4124,-1.4123;-2.0132,-1.5532,.4986;-2.3499,-.7011,.8754;.2228,1.112,2.1667;.3609,1.8293,1.4894;-2.0627,-1.4429,-.4607;.7865,1.3216,2.9221;-.6673,.1974,-2.2763;-.3243,-.5985,-1.8371;-2.0783,2.1054,-.8413;-2.6692,2.6188,-1.4056;.3743,2.9554,.2283;.9566,2.5393,-.4438;-.5244,2.8142,-.1327;1.7882,1.5249,-1.7131;.9664,1.1262,-2.0603;2.1571,.8309,-1.1452;-2.5928,.8753,1.5907;-2.525,1.3829,.755;-1.715,.9871,1.9983; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF116 water 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 955.5417467952 28 28 28 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) -0.0315421953 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407139 0.000000 1.412572 2.314197 0.000000 1.394191 2.301761 2.295830 0.000000 1.497362 2.355216 2.362819 2.359900 0.000000 2.164136 2.446521 3.059161 3.150573 1.023917 0.000000 2.146197 3.171212 2.435521 2.991667 1.028451 1.651791 0.000000 4.450005 4.764207 3.303318 5.586809 4.724886 4.943165 4.294090 0.000000 4.688444 4.825679 4.151894 6.031191 4.287376 4.044310 3.839049 2.422297 0.000000 3.514816 4.553886 3.300347 4.310409 2.550166 2.955276 1.526199 4.088450 3.543437 0.000000 3.998859 4.820616 3.927754 4.931615 2.838245 2.896372 1.948867 4.322285 3.185149 0.990742 0.000000 3.568759 3.392930 4.381535 4.587511 2.549700 1.532548 2.947604 5.581342 4.065884 3.858219 3.402028 0.000000 3.831947 3.408443 4.458079 5.007723 3.088215 2.124479 3.439018 5.192649 3.573586 4.249607 3.758719 0.996147 0.000000 3.627870 4.615663 3.041598 4.529364 2.998218 3.423541 2.036786 3.226830 3.033610 0.966895 1.554950 4.319084 4.514823 0.000000 4.035392 3.694586 5.040796 4.873447 3.104922 2.124600 3.670321 6.475786 4.989305 4.687861 4.256434 0.965526 1.578475 5.215700 0.000000 3.781027 4.024228 2.841394 5.029877 3.931701 4.045447 3.571014 0.965704 1.803943 3.546322 3.683955 4.622720 4.230925 2.816781 5.513711 0.000000 2.943040 3.413254 1.908147 4.122950 3.208290 3.519307 2.868039 1.543990 2.463747 3.036402 3.386946 4.388115 4.174766 2.372741 5.250739 0.971601 0.000000 5.268481 5.328388 4.926679 6.617404 4.656709 4.233741 4.231984 3.390855 0.981107 3.896798 3.301010 3.915375 3.384962 3.568660 4.794225 2.773184 3.373286 0.000000 6.160480 6.208013 5.704682 7.510002 5.597029 5.198043 5.123568 3.662893 1.558267 4.632735 4.040544 4.836892 4.264452 4.214034 5.688003 3.260206 4.004476 0.964973 0.000000 4.703875 4.065035 4.957873 6.017569 4.316785 3.520591 4.535274 4.737261 3.050296 5.108902 4.605387 2.679266 1.690755 5.075299 3.177390 3.868414 4.169368 2.807466 3.470697 0.000000 4.243543 3.483416 4.390533 5.563852 4.169411 3.524281 4.455159 4.223713 3.029033 5.143612 4.813865 3.064354 2.143857 4.997460 3.583411 3.388208 3.664343 3.091498 3.752106 0.981824 0.000000 4.879969 4.487859 4.923231 6.243946 4.380832 3.675908 4.372393 4.212682 2.223614 4.657196 4.087254 2.956852 2.094001 4.538370 3.643895 3.385722 3.819829 1.849129 2.501746 0.978699 1.538107 0.000000 3.710886 2.892247 3.520673 4.936650 4.260694 4.005553 4.584616 3.476734 3.485913 5.368182 5.364627 4.204036 3.519334 5.020568 4.746565 2.847659 2.997757 4.005855 4.599957 2.795418 1.825252 3.083470 0.000000 3.618654 3.165531 3.116492 4.906136 4.083483 3.950411 4.194194 2.506561 2.742381 4.754521 4.791137 4.291903 3.668897 4.281909 4.989426 1.891710 2.165676 3.422726 3.984253 2.988967 2.147046 2.964308 0.977129 0.000000 2.889595 1.945493 2.928102 4.047498 3.596224 3.423223 4.075171 3.800441 3.893018 5.077224 5.171416 3.845731 3.341326 4.842125 4.320024 3.107815 2.946043 4.433507 5.153477 3.094939 2.202680 3.485574 0.969699 1.530479 0.000000 4.969174 5.397624 5.126832 6.035523 3.699259 3.238072 3.164395 5.124645 3.183441 2.725176 1.748053 2.883608 3.105496 3.140604 3.659363 4.372723 4.366691 2.773474 3.467430 3.871171 4.416550 3.317722 5.525364 5.104904 5.481683 0.000000 5.037427 5.341551 5.012821 6.238776 3.970710 3.495034 3.447114 4.475618 2.325320 2.991386 2.094717 3.101064 3.011084 3.110712 3.957998 3.747667 3.935444 1.808209 2.493262 3.340035 3.859520 2.615139 4.971409 4.492349 5.083082 0.980089 0.000000 4.486086 4.769047 4.881459 5.539783 3.183287 2.528937 2.906676 5.327588 3.437190 2.965016 2.124617 1.949102 2.297268 3.474547 2.687481 4.471436 4.377043 3.073428 3.893518 3.372265 3.938356 3.049095 5.131868 4.866336 4.989956 0.974227 1.535762 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1788,-.1133,-.0804;-1.9928,1.0212,-.8918;-1.9029,.1985,1.2694;-3.4844,-.5883,-.197;-1.2228,-1.1749,-.5291;-.5244,-.9066,-1.2281;-.7242,-1.6609,.2278;.6677,1.2577,3.0533;2.237,.4982,1.3716;.165,-2.3735,1.243;1.0165,-2.3746,.7365;.6493,-.6699,-2.1846;1.1186,.191,-2.0086;.3095,-1.7642,1.9797;.4135,-.6792,-3.1208;.6805,1.0248,2.1162;-.1573,.562,1.9491;3.0013,.2622,.8036;3.7934,.5064,1.2977;1.9952,1.5388,-1.4855;1.3192,2.0909,-1.0359;2.491,1.1388,-.7425;.047,2.8539,.0276;.2981,2.3614,.8333;-.7351,2.3805,-.2956;2.341,-2.156,-.3832;2.7034,-1.3483,.0373;1.8353,-1.8121,-1.1416; 0.6678592 0.4541231 0.4057400 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= 360 RedAO= T EigKep= 1.70D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558848880150 -936.558848880 1 9.335115430650e+02 -4.129734483001e+03 1.304142939808e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT110.300S Fri May 5 20:16:14 2023 -24.65715 -24.65664 -24.64838 -19.16723 -19.14198 -19.13909 -19.13709 -19.13337 -19.12240 -19.11955 -19.11721 -6.87437 -1.21222 -1.17025 -1.16473 -1.06817 -1.03409 -1.02809 -1.02551 -1.01871 -1.01278 -1.00340 -0.99675 -0.60004 -0.58375 -0.55520 -0.54813 -0.54614 -0.54231 -0.53653 -0.52728 -0.52689 -0.52314 -0.51349 -0.50417 -0.45063 -0.43651 -0.43068 -0.42678 -0.41937 -0.41669 -0.40988 -0.40640 -0.40056 -0.39512 -0.39185 -0.37956 -0.37591 -0.36895 -0.34186 -0.33843 -0.33580 -0.32974 -0.32361 -0.31975 -0.31807 -0.00633 0.02244 0.02614 0.03117 0.05451 0.06921 0.07413 0.08211 0.09656 0.10165 0.11609 0.12385 0.12510 0.13017 0.14262 0.14854 0.15180 0.16232 0.16488 0.17329 0.17914 0.18676 0.19506 0.19798 0.20203 0.20599 0.20706 0.21861 0.22017 0.22832 0.23549 0.23718 0.24025 0.24627 0.24867 0.25777 0.26007 0.26598 0.26749 0.27149 0.27358 0.27704 0.28195 0.29117 0.29368 0.29797 0.30299 0.30610 0.31630 0.32000 0.32624 0.33698 0.34641 0.34922 0.36624 0.37682 0.38275 0.40647 0.41374 0.44059 0.45295 0.46085 0.47611 0.49117 0.49364 0.50363 0.51053 0.52538 0.52831 0.54061 0.55222 0.55725 0.56011 0.56603 0.57079 0.57763 0.59379 0.60239 0.61453 0.61922 0.62154 0.64531 0.65694 0.66056 0.68372 0.69087 0.72423 0.79039 0.92055 0.93860 0.94369 0.96429 0.96928 0.97550 0.97822 0.99178 1.00644 1.01181 1.02875 1.03505 1.04108 1.05703 1.06406 1.07732 1.07845 1.09019 1.09661 1.10672 1.11005 1.12102 1.13066 1.13475 1.16300 1.18299 1.23772 1.25765 1.28212 1.28345 1.29976 1.30093 1.30977 1.31397 1.32217 1.33443 1.34062 1.35425 1.35942 1.36943 1.37766 1.38902 1.39198 1.40238 1.41854 1.42479 1.43259 1.43745 1.44250 1.45316 1.46915 1.47514 1.48573 1.49788 1.51044 1.52704 1.53783 1.55367 1.55844 1.57828 1.58952 1.61270 1.63747 1.64383 1.66003 1.66548 1.69118 1.71349 1.71914 1.73734 1.75289 1.75682 1.77607 1.79575 1.83898 1.85810 1.86479 1.98078 2.00774 2.03692 2.04042 2.04254 2.05603 2.05978 2.11280 2.19253 2.20956 2.21329 2.23992 2.26735 2.28478 2.31293 2.32177 2.33532 2.36093 2.38695 2.39324 2.41172 2.46378 2.47202 2.54417 2.56483 2.58322 2.66432 2.68382 2.69658 2.69801 2.71986 2.73397 2.74639 2.76584 2.79442 2.80613 2.82990 2.87575 2.90334 3.07728 3.08266 3.09265 3.10106 3.11553 3.12829 3.13507 3.14769 3.15031 3.16363 3.16568 3.17188 3.19392 3.20554 3.21251 3.29692 3.30150 3.31466 3.31538 3.32608 3.35668 3.36406 3.38096 3.47657 3.62605 3.66963 3.69846 3.72184 3.72369 3.73382 3.75009 3.77401 3.78912 3.79778 3.80267 3.82158 3.83048 3.83633 3.87991 3.89016 3.90967 3.91924 3.92356 3.92643 3.92975 3.94863 3.95813 3.96143 3.97187 4.08970 4.23266 4.24468 4.36515 4.63855 4.64262 4.99795 5.01626 5.02527 5.03145 5.04605 5.05940 5.06065 5.09517 5.36248 5.38074 5.41883 5.43084 5.45196 5.47006 5.51176 5.56449 5.63232 5.65156 5.65831 5.67186 5.70006 5.71610 5.74682 5.76536 6.31205 6.33110 6.33225 6.38382 6.42483 6.44046 6.46731 6.59442 6.63034 14.55310 49.88480 49.90348 49.91889 49.92624 49.93260 49.94300 49.95429 49.97968 66.81696 66.83185 66.84200 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.091505 -0.480191 -0.479174 -0.389441 -0.924325 0.581059 0.547037 0.350397 0.393060 -0.707215 0.404814 -0.787080 0.432325 0.319104 0.358494 -0.668631 0.327741 -0.734175 0.360656 -0.752762 0.384970 0.362845 -0.688361 0.359485 0.322364 -0.696126 0.369893 0.341735 -0.00000 7.2293 0.0508 4.8166 8.6870 -94.8309 -101.6709 -52.2760 3.2429 12.9563 10.6962 -11.9050 -18.7450 30.6500 3.2429 12.9563 10.6962 95.0540 -4.9055 22.3833 -24.5272 30.6600 45.5213 13.8614 1.1815 9.2577 11.7375 -1795.4643 -1389.1109 -445.4426 43.1667 133.9101 36.2850 47.5343 62.7148 95.5862 -550.2239 -404.3008 -298.8786 29.9398 40.1265 -3.3417 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-061 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF116 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5588489 RMSD=2.127e-09 Dipole=-2.6973249,1.3573735,-1.6009107 Quadrupole=-5.1637903,-12.2315945,17.3953848,0.2084783,17.3573113,4.1232281 PG=C01 [X(B1F3H16O8)] 0 1.4918792925 -1.6137622677 0.2443121409 0 2.4198622302 -0.5572683108 0.1922805322 0 0.9032656828 -1.8123828505 -1.0243258791 0 2.1129304986 -2.7889545605 0.6650089383 0 0.4143732886 -1.2464504325 1.2170175017 0 0.4276044284 -0.2919067509 1.5872569834 0 -0.5447438654 -1.4351186063 0.8973146575 0 -0.931473393 -0.0859649698 -3.1609403361 0 -1.6829146929 1.4124209039 -1.4123133817 0 -2.0132022663 -1.5532492147 0.498617352 0 -2.3499446359 -0.7010546283 0.8753638119 0 0.2227974474 1.1120122411 2.1667129203 0 0.3608572617 1.8292660503 1.4893683082 0 -2.0627280235 -1.442913367 -0.4606837356 0 0.7864631425 1.3215851049 2.9220937179 0 -0.6673460542 0.1973880541 -2.2763316363 0 -0.324259775 -0.5984636613 -1.8371040259 0 -2.0783421193 2.1053566376 -0.8413067062 0 -2.669238083 2.6187855032 -1.405581654 0 0.3742649964 2.9553867419 0.2282876098 0 0.9566298065 2.5392717196 -0.4437818353 0 -0.5243960072 2.8141707598 -0.1327075068 0 1.7881731201 1.52493014 -1.713108951 0 0.9664077893 1.1262191716 -2.0602570942 0 2.1571485112 0.8308998671 -1.1452216994 0 -2.59276305 0.8753458317 1.5906892403 0 -2.5249753417 1.3828630971 0.754983025 0 -1.7149937494 0.9870892689 1.9983084116 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4919,-1.6138,.2443;2.4199,-.5573,.1923;.9033,-1.8124,-1.0243;2.1129,-2.789,.665;.4144,-1.2465,1.217;.4276,-.2919,1.5873;-.5447,-1.4351,.8973;-.9315,-.086,-3.1609;-1.6829,1.4124,-1.4123;-2.0132,-1.5532,.4986;-2.3499,-.7011,.8754;.2228,1.112,2.1667;.3609,1.8293,1.4894;-2.0627,-1.4429,-.4607;.7865,1.3216,2.9221;-.6673,.1974,-2.2763;-.3243,-.5985,-1.8371;-2.0783,2.1054,-.8413;-2.6692,2.6188,-1.4056;.3743,2.9554,.2283;.9566,2.5393,-.4438;-.5244,2.8142,-.1327;1.7882,1.5249,-1.7131;.9664,1.1262,-2.0603;2.1571,.8309,-1.1452;-2.5928,.8753,1.5907;-2.525,1.3829,.755;-1.715,.9871,1.9983; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF116 water 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 955.5417467952 28 28 28 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) -0.0315421953 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407139 0.000000 1.412572 2.314197 0.000000 1.394191 2.301761 2.295830 0.000000 1.497362 2.355216 2.362819 2.359900 0.000000 2.164136 2.446521 3.059161 3.150573 1.023917 0.000000 2.146197 3.171212 2.435521 2.991667 1.028451 1.651791 0.000000 4.450005 4.764207 3.303318 5.586809 4.724886 4.943165 4.294090 0.000000 4.688444 4.825679 4.151894 6.031191 4.287376 4.044310 3.839049 2.422297 0.000000 3.514816 4.553886 3.300347 4.310409 2.550166 2.955276 1.526199 4.088450 3.543437 0.000000 3.998859 4.820616 3.927754 4.931615 2.838245 2.896372 1.948867 4.322285 3.185149 0.990742 0.000000 3.568759 3.392930 4.381535 4.587511 2.549700 1.532548 2.947604 5.581342 4.065884 3.858219 3.402028 0.000000 3.831947 3.408443 4.458079 5.007723 3.088215 2.124479 3.439018 5.192649 3.573586 4.249607 3.758719 0.996147 0.000000 3.627870 4.615663 3.041598 4.529364 2.998218 3.423541 2.036786 3.226830 3.033610 0.966895 1.554950 4.319084 4.514823 0.000000 4.035392 3.694586 5.040796 4.873447 3.104922 2.124600 3.670321 6.475786 4.989305 4.687861 4.256434 0.965526 1.578475 5.215700 0.000000 3.781027 4.024228 2.841394 5.029877 3.931701 4.045447 3.571014 0.965704 1.803943 3.546322 3.683955 4.622720 4.230925 2.816781 5.513711 0.000000 2.943040 3.413254 1.908147 4.122950 3.208290 3.519307 2.868039 1.543990 2.463747 3.036402 3.386946 4.388115 4.174766 2.372741 5.250739 0.971601 0.000000 5.268481 5.328388 4.926679 6.617404 4.656709 4.233741 4.231984 3.390855 0.981107 3.896798 3.301010 3.915375 3.384962 3.568660 4.794225 2.773184 3.373286 0.000000 6.160480 6.208013 5.704682 7.510002 5.597029 5.198043 5.123568 3.662893 1.558267 4.632735 4.040544 4.836892 4.264452 4.214034 5.688003 3.260206 4.004476 0.964973 0.000000 4.703875 4.065035 4.957873 6.017569 4.316785 3.520591 4.535274 4.737261 3.050296 5.108902 4.605387 2.679266 1.690755 5.075299 3.177390 3.868414 4.169368 2.807466 3.470697 0.000000 4.243543 3.483416 4.390533 5.563852 4.169411 3.524281 4.455159 4.223713 3.029033 5.143612 4.813865 3.064354 2.143857 4.997460 3.583411 3.388208 3.664343 3.091498 3.752106 0.981824 0.000000 4.879969 4.487859 4.923231 6.243946 4.380832 3.675908 4.372393 4.212682 2.223614 4.657196 4.087254 2.956852 2.094001 4.538370 3.643895 3.385722 3.819829 1.849129 2.501746 0.978699 1.538107 0.000000 3.710886 2.892247 3.520673 4.936650 4.260694 4.005553 4.584616 3.476734 3.485913 5.368182 5.364627 4.204036 3.519334 5.020568 4.746565 2.847659 2.997757 4.005855 4.599957 2.795418 1.825252 3.083470 0.000000 3.618654 3.165531 3.116492 4.906136 4.083483 3.950411 4.194194 2.506561 2.742381 4.754521 4.791137 4.291903 3.668897 4.281909 4.989426 1.891710 2.165676 3.422726 3.984253 2.988967 2.147046 2.964308 0.977129 0.000000 2.889595 1.945493 2.928102 4.047498 3.596224 3.423223 4.075171 3.800441 3.893018 5.077224 5.171416 3.845731 3.341326 4.842125 4.320024 3.107815 2.946043 4.433507 5.153477 3.094939 2.202680 3.485574 0.969699 1.530479 0.000000 4.969174 5.397624 5.126832 6.035523 3.699259 3.238072 3.164395 5.124645 3.183441 2.725176 1.748053 2.883608 3.105496 3.140604 3.659363 4.372723 4.366691 2.773474 3.467430 3.871171 4.416550 3.317722 5.525364 5.104904 5.481683 0.000000 5.037427 5.341551 5.012821 6.238776 3.970710 3.495034 3.447114 4.475618 2.325320 2.991386 2.094717 3.101064 3.011084 3.110712 3.957998 3.747667 3.935444 1.808209 2.493262 3.340035 3.859520 2.615139 4.971409 4.492349 5.083082 0.980089 0.000000 4.486086 4.769047 4.881459 5.539783 3.183287 2.528937 2.906676 5.327588 3.437190 2.965016 2.124617 1.949102 2.297268 3.474547 2.687481 4.471436 4.377043 3.073428 3.893518 3.372265 3.938356 3.049095 5.131868 4.866336 4.989956 0.974227 1.535762 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1788,-.1133,-.0804;-1.9928,1.0212,-.8918;-1.9029,.1985,1.2694;-3.4844,-.5883,-.197;-1.2228,-1.1749,-.5291;-.5244,-.9066,-1.2281;-.7242,-1.6609,.2278;.6677,1.2577,3.0533;2.237,.4982,1.3716;.165,-2.3735,1.243;1.0165,-2.3746,.7365;.6493,-.6699,-2.1846;1.1186,.191,-2.0086;.3095,-1.7642,1.9797;.4135,-.6792,-3.1208;.6805,1.0248,2.1162;-.1573,.562,1.9491;3.0013,.2622,.8036;3.7934,.5064,1.2977;1.9952,1.5388,-1.4855;1.3192,2.0909,-1.0359;2.491,1.1388,-.7425;.047,2.8539,.0276;.2981,2.3614,.8333;-.7351,2.3805,-.2956;2.341,-2.156,-.3832;2.7034,-1.3483,.0373;1.8353,-1.8121,-1.1416; 0.6678592 0.4541231 0.4057400 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= 360 RedAO= T EigKep= 1.70D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558848880150 -936.558848880 1 9.335115430650e+02 -4.129734483001e+03 1.304142939808e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.6934 161.16 0.0291 0.000 54 57 -0.11776 55 57 0.10312 56 57 0.66725 56 60 0.10861 -936.276119837 2 Singlet-A 7.7534 159.91 0.0300 0.000 55 57 0.67289 56 57 -0.11104 3 Singlet-A 7.8372 158.20 0.0351 0.000 54 57 0.67395 56 57 0.11668 4 Singlet-A 7.9277 156.39 0.0201 0.000 51 57 -0.13742 52 57 -0.12367 53 57 0.64089 53 58 0.14442 5 Singlet-A 8.0928 153.20 0.1369 0.000 51 57 0.12644 52 57 0.64740 53 57 0.15380 6 Singlet-A 8.1546 152.04 0.0516 0.000 50 57 0.18061 51 57 0.62028 52 57 -0.16515 53 57 0.11939 7 Singlet-A 8.2921 149.52 0.0688 0.000 50 57 0.64501 51 57 -0.18842 51 59 0.10195 8 Singlet-A 8.6345 143.59 0.0051 0.000 56 58 0.60818 56 59 0.29640 56 60 -0.11697 9 Singlet-A 8.7164 142.24 0.0049 0.000 54 58 -0.11206 55 58 0.56515 55 59 0.30144 56 59 -0.19758 10 Singlet-A 8.7372 141.90 0.0125 0.000 54 58 0.20606 54 59 0.17222 55 58 0.22105 56 58 -0.23368 56 59 0.51711 56 60 0.11169 11 Singlet-A 8.7709 141.36 0.0013 0.000 54 58 0.26501 54 59 0.13973 55 58 -0.18029 55 59 0.46285 55 60 0.15510 56 58 0.15102 56 59 -0.13887 56 60 0.20373 12 Singlet-A 8.7757 141.28 0.0274 0.000 54 58 -0.30314 54 59 -0.10070 54 60 0.11147 55 58 -0.23635 55 59 0.34491 56 58 -0.18503 56 59 0.18397 56 60 -0.30522 13 Singlet-A 8.8191 140.59 0.0078 0.000 54 58 -0.38912 54 59 -0.21998 54 60 -0.10868 56 59 0.11199 56 60 0.49278 14 Singlet-A 8.8933 139.41 0.0142 0.000 54 58 -0.31181 54 59 0.58376 56 59 -0.11211 15 Singlet-A 8.9142 139.09 0.0323 0.000 53 57 0.12655 53 58 -0.29909 53 61 -0.11875 55 60 0.55420 16 Singlet-A 8.9407 138.67 0.0026 0.000 53 57 -0.13200 53 58 0.53784 53 61 0.16115 55 59 -0.12479 55 60 0.31539 17 Singlet-A 8.9860 137.97 0.0259 0.000 49 57 0.42886 50 59 0.12056 51 58 -0.12166 51 59 -0.15191 52 58 0.29571 52 59 0.19390 54 60 -0.28829 56 60 -0.10304 18 Singlet-A 9.0060 137.67 0.0262 0.000 48 57 -0.10025 49 57 0.11836 52 58 0.19137 52 59 0.12175 53 59 -0.20870 54 60 0.53882 55 60 0.12949 56 60 0.15642 19 Singlet-A 9.0268 137.35 0.0147 0.000 49 57 0.19818 52 58 -0.10649 53 59 0.54657 53 61 -0.17702 54 60 0.22634 20 Singlet-A 9.0725 136.66 0.0116 0.000 49 57 0.39714 50 57 -0.12400 50 58 -0.25267 50 59 -0.18886 51 58 0.27464 51 59 0.23803 52 59 -0.18554 53 59 -0.11555 PT5679.700S Fri May 5 20:28:05 2023 -24.65715 -24.65664 -24.64838 -19.16723 -19.14198 -19.13909 -19.13709 -19.13337 -19.12240 -19.11955 -19.11721 -6.87437 -1.21222 -1.17025 -1.16473 -1.06817 -1.03409 -1.02809 -1.02551 -1.01871 -1.01278 -1.00340 -0.99675 -0.60004 -0.58375 -0.55520 -0.54813 -0.54614 -0.54231 -0.53653 -0.52728 -0.52689 -0.52314 -0.51349 -0.50417 -0.45063 -0.43651 -0.43068 -0.42678 -0.41937 -0.41669 -0.40988 -0.40640 -0.40056 -0.39512 -0.39185 -0.37956 -0.37591 -0.36895 -0.34186 -0.33843 -0.33580 -0.32974 -0.32361 -0.31975 -0.31807 -0.00633 0.02244 0.02614 0.03117 0.05451 0.06921 0.07413 0.08211 0.09656 0.10165 0.11609 0.12385 0.12510 0.13017 0.14262 0.14854 0.15180 0.16232 0.16488 0.17329 0.17914 0.18676 0.19506 0.19798 0.20203 0.20599 0.20706 0.21861 0.22017 0.22832 0.23549 0.23718 0.24025 0.24627 0.24867 0.25777 0.26007 0.26598 0.26749 0.27149 0.27358 0.27704 0.28195 0.29117 0.29368 0.29797 0.30299 0.30610 0.31630 0.32000 0.32624 0.33698 0.34641 0.34922 0.36624 0.37682 0.38275 0.40647 0.41374 0.44059 0.45295 0.46085 0.47611 0.49117 0.49364 0.50363 0.51053 0.52538 0.52831 0.54061 0.55222 0.55725 0.56011 0.56603 0.57079 0.57763 0.59379 0.60239 0.61453 0.61922 0.62154 0.64531 0.65694 0.66056 0.68372 0.69087 0.72423 0.79039 0.92055 0.93860 0.94369 0.96429 0.96928 0.97550 0.97822 0.99178 1.00644 1.01181 1.02875 1.03505 1.04108 1.05703 1.06406 1.07732 1.07845 1.09019 1.09661 1.10672 1.11005 1.12102 1.13066 1.13475 1.16300 1.18299 1.23772 1.25765 1.28212 1.28345 1.29976 1.30093 1.30977 1.31397 1.32217 1.33443 1.34062 1.35425 1.35942 1.36943 1.37766 1.38902 1.39198 1.40238 1.41854 1.42479 1.43259 1.43745 1.44250 1.45316 1.46915 1.47514 1.48573 1.49788 1.51044 1.52704 1.53783 1.55367 1.55844 1.57828 1.58952 1.61270 1.63747 1.64383 1.66003 1.66548 1.69118 1.71349 1.71914 1.73734 1.75289 1.75682 1.77607 1.79575 1.83898 1.85810 1.86479 1.98078 2.00774 2.03692 2.04042 2.04254 2.05603 2.05978 2.11280 2.19253 2.20956 2.21329 2.23992 2.26735 2.28478 2.31293 2.32177 2.33532 2.36093 2.38695 2.39324 2.41172 2.46378 2.47202 2.54417 2.56483 2.58322 2.66432 2.68382 2.69658 2.69801 2.71986 2.73397 2.74639 2.76584 2.79442 2.80613 2.82990 2.87575 2.90334 3.07728 3.08266 3.09265 3.10106 3.11553 3.12829 3.13507 3.14769 3.15031 3.16363 3.16568 3.17188 3.19392 3.20554 3.21251 3.29692 3.30150 3.31466 3.31538 3.32608 3.35668 3.36406 3.38096 3.47657 3.62605 3.66963 3.69846 3.72184 3.72369 3.73382 3.75009 3.77401 3.78912 3.79778 3.80267 3.82158 3.83048 3.83633 3.87991 3.89016 3.90967 3.91924 3.92356 3.92643 3.92975 3.94863 3.95813 3.96143 3.97187 4.08970 4.23266 4.24468 4.36515 4.63855 4.64262 4.99795 5.01626 5.02527 5.03145 5.04605 5.05940 5.06065 5.09517 5.36248 5.38074 5.41883 5.43084 5.45196 5.47006 5.51176 5.56449 5.63232 5.65156 5.65831 5.67186 5.70006 5.71610 5.74682 5.76536 6.31205 6.33110 6.33225 6.38382 6.42483 6.44046 6.46731 6.59442 6.63034 14.55310 49.88480 49.90348 49.91889 49.92624 49.93260 49.94300 49.95429 49.97968 66.81696 66.83185 66.84200 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.091505 -0.480191 -0.479174 -0.389441 -0.924325 0.581059 0.547037 0.350397 0.393060 -0.707215 0.404814 -0.787080 0.432325 0.319104 0.358494 -0.668631 0.327741 -0.734175 0.360656 -0.752762 0.384970 0.362845 -0.688361 0.359485 0.322364 -0.696126 0.369893 0.341735 -0.00000 7.2293 0.0508 4.8166 8.6870 -94.8309 -101.6709 -52.2760 3.2429 12.9563 10.6962 -11.9050 -18.7450 30.6500 3.2429 12.9563 10.6962 95.0540 -4.9055 22.3833 -24.5272 30.6600 45.5213 13.8614 1.1815 9.2577 11.7375 -1795.4643 -1389.1109 -445.4426 43.1667 133.9101 36.2850 47.5343 62.7148 95.5862 -550.2239 -404.3008 -298.8786 29.9398 40.1265 -3.3417 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-061 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF116 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5588489 RMSD=2.127e-09 PG=C01 [X(B1F3H16O8)] 0 1.4918792925 -1.6137622677 0.2443121409 0 2.4198622302 -0.5572683108 0.1922805322 0 0.9032656828 -1.8123828505 -1.0243258791 0 2.1129304986 -2.7889545605 0.6650089383 0 0.4143732886 -1.2464504325 1.2170175017 0 0.4276044284 -0.2919067509 1.5872569834 0 -0.5447438654 -1.4351186063 0.8973146575 0 -0.931473393 -0.0859649698 -3.1609403361 0 -1.6829146929 1.4124209039 -1.4123133817 0 -2.0132022663 -1.5532492147 0.498617352 0 -2.3499446359 -0.7010546283 0.8753638119 0 0.2227974474 1.1120122411 2.1667129203 0 0.3608572617 1.8292660503 1.4893683082 0 -2.0627280235 -1.442913367 -0.4606837356 0 0.7864631425 1.3215851049 2.9220937179 0 -0.6673460542 0.1973880541 -2.2763316363 0 -0.324259775 -0.5984636613 -1.8371040259 0 -2.0783421193 2.1053566376 -0.8413067062 0 -2.669238083 2.6187855032 -1.405581654 0 0.3742649964 2.9553867419 0.2282876098 0 0.9566298065 2.5392717196 -0.4437818353 0 -0.5243960072 2.8141707598 -0.1327075068 0 1.7881731201 1.52493014 -1.713108951 0 0.9664077893 1.1262191716 -2.0602570942 0 2.1571485112 0.8308998671 -1.1452216994 0 -2.59276305 0.8753458317 1.5906892403 0 -2.5249753417 1.3828630971 0.754983025 0 -1.7149937494 0.9870892689 1.9983084116 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4919,-1.6138,.2443;2.4199,-.5573,.1923;.9033,-1.8124,-1.0243;2.1129,-2.789,.665;.4144,-1.2465,1.217;.4276,-.2919,1.5873;-.5447,-1.4351,.8973;-.9315,-.086,-3.1609;-1.6829,1.4124,-1.4123;-2.0132,-1.5532,.4986;-2.3499,-.7011,.8754;.2228,1.112,2.1667;.3609,1.8293,1.4894;-2.0627,-1.4429,-.4607;.7865,1.3216,2.9221;-.6673,.1974,-2.2763;-.3243,-.5985,-1.8371;-2.0783,2.1054,-.8413;-2.6692,2.6188,-1.4056;.3743,2.9554,.2283;.9566,2.5393,-.4438;-.5244,2.8142,-.1327;1.7882,1.5249,-1.7131;.9664,1.1262,-2.0603;2.1571,.8309,-1.1452;-2.5928,.8753,1.5907;-2.525,1.3829,.755;-1.715,.9871,1.9983; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF116 water 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 955.5417467952 28 28 28 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) -0.0315421953 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407139 0.000000 1.412572 2.314197 0.000000 1.394191 2.301761 2.295830 0.000000 1.497362 2.355216 2.362819 2.359900 0.000000 2.164136 2.446521 3.059161 3.150573 1.023917 0.000000 2.146197 3.171212 2.435521 2.991667 1.028451 1.651791 0.000000 4.450005 4.764207 3.303318 5.586809 4.724886 4.943165 4.294090 0.000000 4.688444 4.825679 4.151894 6.031191 4.287376 4.044310 3.839049 2.422297 0.000000 3.514816 4.553886 3.300347 4.310409 2.550166 2.955276 1.526199 4.088450 3.543437 0.000000 3.998859 4.820616 3.927754 4.931615 2.838245 2.896372 1.948867 4.322285 3.185149 0.990742 0.000000 3.568759 3.392930 4.381535 4.587511 2.549700 1.532548 2.947604 5.581342 4.065884 3.858219 3.402028 0.000000 3.831947 3.408443 4.458079 5.007723 3.088215 2.124479 3.439018 5.192649 3.573586 4.249607 3.758719 0.996147 0.000000 3.627870 4.615663 3.041598 4.529364 2.998218 3.423541 2.036786 3.226830 3.033610 0.966895 1.554950 4.319084 4.514823 0.000000 4.035392 3.694586 5.040796 4.873447 3.104922 2.124600 3.670321 6.475786 4.989305 4.687861 4.256434 0.965526 1.578475 5.215700 0.000000 3.781027 4.024228 2.841394 5.029877 3.931701 4.045447 3.571014 0.965704 1.803943 3.546322 3.683955 4.622720 4.230925 2.816781 5.513711 0.000000 2.943040 3.413254 1.908147 4.122950 3.208290 3.519307 2.868039 1.543990 2.463747 3.036402 3.386946 4.388115 4.174766 2.372741 5.250739 0.971601 0.000000 5.268481 5.328388 4.926679 6.617404 4.656709 4.233741 4.231984 3.390855 0.981107 3.896798 3.301010 3.915375 3.384962 3.568660 4.794225 2.773184 3.373286 0.000000 6.160480 6.208013 5.704682 7.510002 5.597029 5.198043 5.123568 3.662893 1.558267 4.632735 4.040544 4.836892 4.264452 4.214034 5.688003 3.260206 4.004476 0.964973 0.000000 4.703875 4.065035 4.957873 6.017569 4.316785 3.520591 4.535274 4.737261 3.050296 5.108902 4.605387 2.679266 1.690755 5.075299 3.177390 3.868414 4.169368 2.807466 3.470697 0.000000 4.243543 3.483416 4.390533 5.563852 4.169411 3.524281 4.455159 4.223713 3.029033 5.143612 4.813865 3.064354 2.143857 4.997460 3.583411 3.388208 3.664343 3.091498 3.752106 0.981824 0.000000 4.879969 4.487859 4.923231 6.243946 4.380832 3.675908 4.372393 4.212682 2.223614 4.657196 4.087254 2.956852 2.094001 4.538370 3.643895 3.385722 3.819829 1.849129 2.501746 0.978699 1.538107 0.000000 3.710886 2.892247 3.520673 4.936650 4.260694 4.005553 4.584616 3.476734 3.485913 5.368182 5.364627 4.204036 3.519334 5.020568 4.746565 2.847659 2.997757 4.005855 4.599957 2.795418 1.825252 3.083470 0.000000 3.618654 3.165531 3.116492 4.906136 4.083483 3.950411 4.194194 2.506561 2.742381 4.754521 4.791137 4.291903 3.668897 4.281909 4.989426 1.891710 2.165676 3.422726 3.984253 2.988967 2.147046 2.964308 0.977129 0.000000 2.889595 1.945493 2.928102 4.047498 3.596224 3.423223 4.075171 3.800441 3.893018 5.077224 5.171416 3.845731 3.341326 4.842125 4.320024 3.107815 2.946043 4.433507 5.153477 3.094939 2.202680 3.485574 0.969699 1.530479 0.000000 4.969174 5.397624 5.126832 6.035523 3.699259 3.238072 3.164395 5.124645 3.183441 2.725176 1.748053 2.883608 3.105496 3.140604 3.659363 4.372723 4.366691 2.773474 3.467430 3.871171 4.416550 3.317722 5.525364 5.104904 5.481683 0.000000 5.037427 5.341551 5.012821 6.238776 3.970710 3.495034 3.447114 4.475618 2.325320 2.991386 2.094717 3.101064 3.011084 3.110712 3.957998 3.747667 3.935444 1.808209 2.493262 3.340035 3.859520 2.615139 4.971409 4.492349 5.083082 0.980089 0.000000 4.486086 4.769047 4.881459 5.539783 3.183287 2.528937 2.906676 5.327588 3.437190 2.965016 2.124617 1.949102 2.297268 3.474547 2.687481 4.471436 4.377043 3.073428 3.893518 3.372265 3.938356 3.049095 5.131868 4.866336 4.989956 0.974227 1.535762 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1788,-.1133,-.0804;-1.9928,1.0212,-.8918;-1.9029,.1985,1.2694;-3.4844,-.5883,-.197;-1.2228,-1.1749,-.5291;-.5244,-.9066,-1.2281;-.7242,-1.6609,.2278;.6677,1.2577,3.0533;2.237,.4982,1.3716;.165,-2.3735,1.243;1.0165,-2.3746,.7365;.6493,-.6699,-2.1846;1.1186,.191,-2.0086;.3095,-1.7642,1.9797;.4135,-.6792,-3.1208;.6805,1.0248,2.1162;-.1573,.562,1.9491;3.0013,.2622,.8036;3.7934,.5064,1.2977;1.9952,1.5388,-1.4855;1.3192,2.0909,-1.0359;2.491,1.1388,-.7425;.047,2.8539,.0276;.2981,2.3614,.8333;-.7351,2.3805,-.2956;2.341,-2.156,-.3832;2.7034,-1.3483,.0373;1.8353,-1.8121,-1.1416; 0.6678592 0.4541231 0.4057400 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= 612 RedAO= T EigKep= 4.70D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 684 678 678 684 684 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.565005492998 -936.602596302981 -0.037590809983 -936.602769958362 -0.000173655381 -936.602929194285 -0.000159235923 -936.602938978618 -0.000009784333 -936.602939822632 -0.000000844014 -936.602939850707 -0.000000028075 -936.602939860381 -0.000000009675 -936.602939860416 -0.000000000035 -936.602939860 9 9.333860044974e+02 -4.130078618688e+03 1.304568523083e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. PT2481.600S Fri May 5 20:33:16 2023 -24.65490 -24.65447 -24.64651 -19.16521 -19.14164 -19.13854 -19.13661 -19.13318 -19.12218 -19.11953 -19.11699 -6.86373 -1.20814 -1.16689 -1.16147 -1.06588 -1.03308 -1.02701 -1.02420 -1.01771 -1.01156 -1.00227 -0.99560 -0.59649 -0.58139 -0.55337 -0.54695 -0.54507 -0.54069 -0.53440 -0.52601 -0.52530 -0.52204 -0.51044 -0.50134 -0.44995 -0.43565 -0.42990 -0.42543 -0.41884 -0.41627 -0.40966 -0.40627 -0.39982 -0.39439 -0.39148 -0.37873 -0.37587 -0.36841 -0.34180 -0.33851 -0.33574 -0.33001 -0.32371 -0.32001 -0.31827 -0.00700 0.02176 0.02549 0.03014 0.05246 0.06763 0.07287 0.08020 0.09472 0.09934 0.11451 0.12162 0.12318 0.12913 0.14020 0.14465 0.14876 0.15861 0.16122 0.17112 0.17528 0.18127 0.19135 0.19419 0.19699 0.20093 0.20260 0.21490 0.21638 0.22409 0.22630 0.22945 0.23574 0.24066 0.24503 0.25231 0.25335 0.25931 0.25942 0.26449 0.26886 0.27113 0.27812 0.28034 0.28535 0.29120 0.29218 0.29713 0.30762 0.31239 0.31900 0.32565 0.32743 0.33928 0.35439 0.36854 0.37086 0.38898 0.39763 0.41230 0.42005 0.42308 0.43634 0.45241 0.45373 0.46155 0.46547 0.48450 0.48703 0.49505 0.49983 0.51118 0.52395 0.52661 0.53170 0.53560 0.53857 0.54039 0.55253 0.56380 0.56994 0.57170 0.58496 0.59769 0.60585 0.61727 0.62885 0.63100 0.64736 0.65501 0.65631 0.66456 0.67683 0.68138 0.68481 0.70222 0.70508 0.71258 0.73069 0.74833 0.76103 0.76815 0.77433 0.77932 0.79861 0.81323 0.83045 0.84064 0.84793 0.86377 0.87326 0.87872 0.88431 0.89220 0.90120 0.91083 0.91589 0.92037 0.92643 0.93288 0.94489 0.94999 0.96542 0.96907 0.97927 0.98007 0.98679 0.99325 1.00093 1.00612 1.02014 1.02253 1.03164 1.03844 1.04738 1.05344 1.05719 1.06417 1.07133 1.07290 1.08862 1.10035 1.10405 1.11273 1.12875 1.14227 1.14574 1.14898 1.15403 1.16105 1.17334 1.18113 1.19035 1.19738 1.20127 1.20741 1.22282 1.23762 1.23936 1.25206 1.25975 1.26300 1.26551 1.27154 1.28597 1.29018 1.30174 1.31087 1.31900 1.33103 1.33359 1.33911 1.35656 1.35897 1.36732 1.37346 1.37585 1.38699 1.38946 1.39651 1.41254 1.42423 1.43496 1.44056 1.44416 1.45602 1.47532 1.48515 1.48861 1.50318 1.51271 1.53139 1.53995 1.54571 1.54637 1.55635 1.56509 1.57340 1.58866 1.59764 1.61362 1.61764 1.63983 1.64661 1.65345 1.66963 1.69115 1.70752 1.71861 1.72356 1.74877 1.76610 1.77210 1.78170 1.81369 1.82860 1.86138 1.87057 1.87558 1.90449 1.93970 1.95091 1.97590 1.98216 2.02231 2.03510 2.05580 2.07097 2.09002 2.09901 2.12395 2.13486 2.16882 2.20908 2.21474 2.22822 2.26666 2.27412 2.29761 2.30140 2.30711 2.31819 2.34838 2.40703 2.41834 2.51779 2.56971 2.58604 2.61342 2.69653 2.70502 2.71052 2.74106 2.74591 2.75942 2.76701 2.79312 2.80091 2.81668 2.84166 2.84970 2.88143 2.89418 2.91693 2.96401 2.97959 2.99910 3.08603 3.13125 3.14544 3.17776 3.19627 3.20818 3.21908 3.22632 3.23915 3.24408 3.26284 3.29924 3.31968 3.32671 3.34084 3.35105 3.36210 3.37843 3.38459 3.39094 3.40742 3.41823 3.42363 3.42781 3.43467 3.45168 3.46370 3.47999 3.48350 3.49195 3.50532 3.50644 3.51845 3.53073 3.53771 3.55184 3.56987 3.58632 3.59848 3.61074 3.63510 3.66703 3.68514 3.76608 3.83357 3.85052 3.85605 3.88025 3.92989 3.95253 3.99198 4.01996 4.03687 4.05916 4.06940 4.09330 4.11791 4.12752 4.14072 4.15104 4.17480 4.19564 4.20749 4.22295 4.22986 4.25362 4.26086 4.27481 4.33660 4.34278 4.35138 4.36052 4.36383 4.37278 4.39836 4.42356 4.62474 4.63979 4.64440 4.65243 4.65516 4.66422 4.66944 4.67480 4.69296 4.71184 4.72106 4.72663 4.73534 4.73761 4.78583 4.79198 4.80234 4.81879 4.82371 4.84523 4.85935 4.87342 4.88673 4.89184 4.90964 4.91566 4.94005 4.95375 4.96298 4.97420 5.01761 5.02253 5.02531 5.06148 5.06805 5.10343 5.13425 5.16004 5.17082 5.17564 5.20030 5.20611 5.21226 5.22165 5.22558 5.24287 5.25484 5.27966 5.28162 5.28634 5.28991 5.30780 5.31377 5.31945 5.33616 5.35195 5.36137 5.36678 5.37885 5.39034 5.39820 5.40498 5.42295 5.43428 5.43882 5.44672 5.46544 5.47379 5.47530 5.48794 5.49699 5.50808 5.55619 5.56937 5.57951 5.59311 5.60720 5.61340 5.61525 5.61871 5.63177 5.63990 5.65086 5.66857 5.67731 5.71337 5.73137 5.75182 5.75464 5.76942 5.77585 5.80250 5.80566 5.83582 5.87164 5.89576 5.90106 5.93699 5.97683 6.10208 6.40543 6.44419 6.47742 6.50170 6.53697 6.58247 6.64180 6.64428 6.64613 6.66247 6.68417 6.71313 6.72192 6.75421 6.76062 6.79050 6.86662 6.88463 6.91808 6.93247 6.94556 6.95581 6.96360 6.97622 7.00600 7.01445 7.02591 7.03416 7.04644 7.05280 7.07947 7.08721 7.10516 7.11116 7.14573 7.15366 7.16504 7.22223 7.35319 7.36221 7.39785 7.43274 7.44324 7.66743 8.03335 8.04066 14.37008 14.37256 14.37858 14.38834 14.39073 14.39838 14.40253 14.40465 14.41411 14.41571 14.42029 14.42852 14.43593 14.45024 14.45589 14.46326 14.47552 14.48644 14.48913 14.49906 14.51242 14.51984 14.52991 14.58316 14.66496 14.67699 14.68035 14.69162 14.69434 14.70222 14.70587 14.76028 14.93931 15.03937 15.05003 15.06282 15.08186 15.08624 15.08936 15.09706 15.99467 19.33280 19.34028 19.35160 19.36171 19.37118 19.38555 19.39137 19.41732 19.43841 19.46005 19.49563 19.56089 19.57924 19.60295 19.63236 50.01988 50.03932 50.04868 50.06015 50.07048 50.08699 50.10239 50.13632 66.97904 67.06339 67.06899 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.190689 -0.380038 -0.481416 -0.535201 -1.081338 0.681189 0.666530 0.306313 0.431095 -0.797179 0.477242 -0.821260 0.501640 0.291953 0.323901 -0.669759 0.379656 -0.728669 0.319647 -0.834887 0.414635 0.393374 -0.727696 0.390832 0.315450 -0.777298 0.407180 0.343417 -0.00000 7.2450 -0.0638 4.6189 8.5924 -93.7919 -99.7082 -52.0895 3.2107 12.5702 10.3672 -11.9287 -17.8450 29.7737 3.2107 12.5702 10.3672 94.9715 -5.4321 21.1611 -23.0533 29.5001 44.3312 13.8482 1.3951 8.7573 11.5721 -1780.9187 -1361.3551 -445.5941 40.5354 131.0727 33.8862 44.3925 60.3215 94.0943 -543.7771 -402.0355 -296.1473 28.7642 38.3203 -1.6428 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-061 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF116 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6029399 RMSD=9.210e-09 Dipole=-2.6944675,1.3716608,-1.5119937 Quadrupole=-5.0663521,-11.9160444,16.9823964,0.4349548,16.7700394,3.915802 PG=C01 [X(B1F3H16O8)] 0 1.4918792925 -1.6137622677 0.2443121409 0 2.4198622302 -0.5572683108 0.1922805322 0 0.9032656828 -1.8123828505 -1.0243258791 0 2.1129304986 -2.7889545605 0.6650089383 0 0.4143732886 -1.2464504325 1.2170175017 0 0.4276044284 -0.2919067509 1.5872569834 0 -0.5447438654 -1.4351186063 0.8973146575 0 -0.931473393 -0.0859649698 -3.1609403361 0 -1.6829146929 1.4124209039 -1.4123133817 0 -2.0132022663 -1.5532492147 0.498617352 0 -2.3499446359 -0.7010546283 0.8753638119 0 0.2227974474 1.1120122411 2.1667129203 0 0.3608572617 1.8292660503 1.4893683082 0 -2.0627280235 -1.442913367 -0.4606837356 0 0.7864631425 1.3215851049 2.9220937179 0 -0.6673460542 0.1973880541 -2.2763316363 0 -0.324259775 -0.5984636613 -1.8371040259 0 -2.0783421193 2.1053566376 -0.8413067062 0 -2.669238083 2.6187855032 -1.405581654 0 0.3742649964 2.9553867419 0.2282876098 0 0.9566298065 2.5392717196 -0.4437818353 0 -0.5243960072 2.8141707598 -0.1327075068 0 1.7881731201 1.52493014 -1.713108951 0 0.9664077893 1.1262191716 -2.0602570942 0 2.1571485112 0.8308998671 -1.1452216994 0 -2.59276305 0.8753458317 1.5906892403 0 -2.5249753417 1.3828630971 0.754983025 0 -1.7149937494 0.9870892689 1.9983084116