Gaussian 16 GINC-CIBELES16 LAMSABHI Optimization 9-agua-BF3/ CONF43 water EM64L-G16RevC.01 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7187,-1.3153,1.0696;.4263,-2.6725,.7594;-.4571,-.5506,.8648;1.0443,-1.2443,2.4734;2.6104,-1.2329,.4006;-1.6634,.7166,1.0374;-1.0346,-2.4196,-.8374;-1.0077,2.3108,-.0559;1.39,-.7434,-1.456;-2.5126,.9845,-.2036;1.7257,-1.1015,-2.9449;-.4273,-1.7772,-2.0857;1.4866,1.9227,1.617;1.921,.992,.4792;-.2044,1.6854,3.0968;.8001,.5184,3.0905;-1.4122,1.0281,-2.5911;.0859,.6948,-2.7449;.6267,2.3916,-.1117;-.3038,2.251,-1.4997;-3.6288,-.0109,-2.0977;-2.3202,-.8044,-1.7522;1.7764,-.7708,.2479;-2.1602,1.4275,.604;1.0242,-.7654,-2.373;-1.2479,-2.2081,-1.7577;1.815,1.9492,.6889;.7335,1.4839,3.2152;-.5478,1.4452,-2.7926;-.2412,2.7176,-.5857;-2.7495,.0858,-1.7107; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6124607/Gau-295172.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6124607/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/CONF #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 9-agua-BF3/ CONF43 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 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 3 4 5 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 23 6 16 23 24 26 24 30 23 25 24 31 25 25 26 27 28 23 27 28 28 29 31 25 29 27 30 29 30 31 26 31 1.4225 1.4175 1.4429 1.4458 1.758 1.8835 0.9656 0.9696 0.9682 1.5949 1.0167 1.7474 0.9875 0.9863 1.7707 0.9655 1.7925 0.9832 0.9848 1.8204 1.7838 0.9857 0.9667 0.9758 0.9807 1.8578 1.7751 0.9833 1.4995 1.0412 1.5429 1.0282 0.9656 1.7664 0.9891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 4 1 1 3 29 1 1 1 5 5 9 6 6 8 9 9 9 11 11 12 7 7 12 13 13 14 13 13 15 17 17 18 8 8 19 10 10 10 17 17 21 1 1 1 1 1 1 3 4 6 17 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 6 16 24 31 5 9 14 9 14 14 8 10 10 11 12 18 12 18 18 12 22 22 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 108.223 107.7864 112.6906 107.53 108.7581 111.6727 160.7055 109.6081 146.7374 161.3647 111.2089 113.4736 110.9613 110.6518 112.4841 97.4044 102.7566 102.6989 99.683 106.7795 99.4268 111.8403 119.1299 123.1133 94.0051 103.2318 107.719 99.1688 102.133 104.2934 104.959 104.0992 95.6281 104.8806 103.5056 100.9125 104.829 105.4268 103.6297 108.2572 92.8413 120.916 115.7428 121.0938 97.1324 106.7625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 24 23 24 25 27 23 4 25 27 29 26 24 23 24 25 27 23 4 25 27 29 26 8 9 10 12 13 14 16 18 19 20 22 8 9 10 12 13 14 16 18 19 20 22 30 25 31 26 28 27 28 29 30 30 31 30 25 31 26 28 27 28 29 30 30 31 1 7 1 1 1 6 6 6 2 1 3 1 7 1 1 1 6 6 6 2 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.0575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.3328 168.5726 170.1728 166.5162 168.5224 175.1908 168.7437 180.1802 176.4691 171.792 171.3419 176.8043 187.1293 172.3974 182.0791 176.9698 191.4219 183.8476 174.4498 186.5831 171.2668 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 3 3 1 1 1 5 5 5 14 14 14 1 1 5 5 9 9 6 6 10 10 6 6 6 8 8 8 9 9 11 11 18 18 9 9 11 11 12 12 7 7 7 12 12 12 14 14 19 19 31 31 29 29 29 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 4 6 6 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 17 17 17 17 17 27 27 27 27 29 29 29 29 3 3 3 4 4 4 23 23 23 23 23 23 23 23 23 6 28 28 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 30 30 30 30 31 31 31 31 31 31 26 26 26 26 26 26 29 29 29 29 29 29 31 31 31 31 31 31 28 28 28 28 29 29 31 31 31 30 30 30 30 30 30 30 30 6 6 6 16 16 16 5 9 14 5 9 14 5 9 14 24 13 15 8 10 11 12 18 11 12 18 11 12 18 13 19 13 19 13 19 19 20 19 20 17 21 22 17 21 22 7 22 7 22 7 22 17 20 17 20 17 20 10 17 21 10 17 21 15 16 15 16 18 20 10 21 22 8 20 8 20 8 19 8 19 150.4164 34.2324 -86.8513 -158.6001 -42.1292 77.1072 -63.4728 62.0455 170.5161 176.5298 -57.9519 50.5187 58.0232 -176.4585 -67.9879 121.9774 -39.854 64.108 -53.0123 50.155 -134.352 -10.8539 84.8942 -9.2393 114.2588 -149.9931 109.5974 -126.9045 -31.1564 29.7766 -76.3292 -94.7544 159.1398 147.4771 41.3713 -17.1371 94.1217 -121.4465 -10.1877 -102.5394 128.1251 -4.8856 0.9566 -128.3789 98.6104 -7.3824 101.3507 107.4208 -143.8461 -119.6655 -10.9324 -96.2238 6.6143 132.693 -124.469 4.111 106.949 20.8932 114.4448 -120.4082 -84.7115 8.8401 133.9871 -105.7886 -0.1589 0.6205 106.2501 57.3747 -50.9479 49.8426 178.9411 -66.5467 -32.6458 -143.0796 73.9289 -36.505 9.5292 119.632 -96.8559 13.2468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 407 A 394 A 612 407 1116.5594747196 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.57D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 19 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00278 0.00364 0.00425 0.00447 0.00610 0.00753 0.00789 0.00944 0.01056 0.01104 0.01353 0.01376 0.01823 0.02067 0.02259 0.02506 0.02769 0.03108 0.03190 0.03327 0.03529 0.03709 0.03835 0.04089 0.04457 0.04501 0.04535 0.04704 0.04804 0.04951 0.05002 0.05362 0.05433 0.05643 0.05690 0.05832 0.06052 0.06285 0.06319 0.06499 0.06769 0.06799 0.06916 0.07092 0.07209 0.07263 0.07626 0.07751 0.08018 0.08178 0.08560 0.08960 0.09035 0.09433 0.09615 0.09703 0.10020 0.10122 0.10492 0.11311 0.12386 0.13199 0.15967 0.16466 0.30880 0.35333 0.37800 0.38998 0.40577 0.40950 0.41916 0.45007 0.46629 0.46773 0.48266 0.49230 0.49419 0.49780 0.50591 0.51399 0.52936 0.53932 0.54204 0.54297 0.54319 0.54635 -3.10137168e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.68597 2.67847 2.70314 2.73580 3.66742 3.60772 1.82390 1.83382 1.83013 3.00758 1.92287 3.32927 1.86191 1.85867 3.41679 1.82362 3.47571 1.85172 1.85800 3.45108 3.40014 1.85835 1.82559 1.83722 1.85399 3.47867 3.35517 1.85837 2.84586 1.95972 2.89229 1.94878 1.82363 3.36382 1.86462 1.88772 1.88625 1.96093 1.88884 1.88926 1.94871 2.83111 1.90009 2.54695 2.85343 1.95263 2.00174 1.93025 1.90470 1.94942 1.71269 1.73364 1.79948 1.74161 1.85704 1.69449 1.93724 2.12269 2.17120 1.62309 1.80397 1.94289 1.72094 1.79583 1.83138 1.82955 1.84181 1.67499 1.82322 1.81122 1.75458 1.84022 1.85723 1.81706 1.89154 1.61517 2.13073 1.96013 2.14619 1.71245 1.85601 3.04048 3.01995 2.96019 2.95874 2.90410 2.96542 3.06241 2.96983 3.11138 3.09685 3.09709 3.00952 3.05388 3.29182 3.02276 3.15509 3.05090 3.34386 3.22134 3.09789 3.28047 2.95296 2.78943 0.74994 -1.36487 -2.75788 -0.71744 1.36014 -1.16189 1.01947 2.93616 3.03798 -1.06385 0.85285 0.96065 -3.14118 -1.22448 2.07150 -0.68653 1.15513 -1.00221 0.78539 -2.33888 -0.14658 1.49416 -0.13121 2.06109 -2.58136 1.91725 -2.17363 -0.53290 0.51396 -1.35442 -1.65252 2.76229 2.60127 0.73289 -0.28392 1.67406 -2.10469 -0.14671 -1.75442 2.22836 -0.03929 -0.00981 -2.31021 1.70532 -0.19460 1.76689 1.78157 -2.54012 -2.13484 -0.17334 -1.64978 0.14502 2.34921 -2.13918 0.05118 1.84598 0.32232 1.94989 -2.12895 -1.53759 0.08997 2.29433 -1.83342 0.00663 0.02770 1.86774 0.98817 -0.91293 0.91615 -3.07210 -1.05542 -0.55479 -2.49095 1.32270 -0.61345 0.13906 2.08548 -1.72268 0.22373 -0.00004 0.00006 -0.00004 0.00005 -0.00003 -0.00001 0.00000 -0.00004 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 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0.00100 -0.00035 -0.00112 0.00003 -0.00075 -0.00030 -0.00108 0.00004 -0.00015 0.00005 -0.00014 -0.00029 -0.00005 -0.00007 0.00023 0.00047 0.00045 0.00091 -0.00020 0.00103 -0.00008 0.00117 0.00006 -0.00000 -0.00013 0.00048 0.00035 0.00020 0.00008 -0.00029 -0.00004 -0.00001 -0.00002 0.00023 0.00025 0.00008 0.00011 0.00002 0.00005 -0.00076 -0.00053 0.00038 0.00006 0.00008 0.00029 0.00059 0.00040 0.00070 0.00008 -0.00039 0.00017 -0.00030 2.68577 2.67852 2.70303 2.73611 3.66721 3.60730 1.82391 1.83379 1.83012 3.00768 1.92286 3.32944 1.86192 1.85873 3.41590 1.82363 3.47513 1.85173 1.85799 3.45109 3.40028 1.85833 1.82559 1.83724 1.85401 3.47853 3.35545 1.85835 2.84570 1.95978 2.89315 1.94858 1.82364 3.36375 1.86465 1.88770 1.88637 1.96090 1.88891 1.88922 1.94862 2.83111 1.90007 2.54709 2.85331 1.95241 2.00151 1.93008 1.90459 1.94946 1.71350 1.73413 1.79942 1.74153 1.85706 1.69454 1.93695 2.12270 2.17091 1.62367 1.80395 1.94187 1.72085 1.79578 1.83212 1.82938 1.84189 1.67510 1.82322 1.81121 1.75451 1.84003 1.85686 1.81699 1.89153 1.61528 2.13047 1.96040 2.14608 1.71260 1.85598 3.04015 3.02026 2.96056 2.95875 2.90408 2.96562 3.06244 2.96997 3.11129 3.09697 3.09699 3.00969 3.05370 3.29176 3.02241 3.15481 3.05091 3.34395 3.22189 3.09761 3.28077 2.95326 2.79227 0.75260 -1.36211 -2.75759 -0.71707 1.36045 -1.16218 1.01864 2.93611 3.03776 -1.06460 0.85286 0.96042 3.14125 -1.22447 2.06927 -0.68673 1.15504 -1.00280 0.78483 -2.33861 -0.14615 1.49526 -0.13141 2.06105 -2.58072 1.91741 -2.17332 -0.53190 0.51362 -1.35554 -1.65249 2.76154 2.60097 0.73181 -0.28388 1.67391 -2.10465 -0.14685 -1.75471 2.22832 -0.03936 -0.00958 -2.30974 1.70577 -0.19369 1.76669 1.78260 -2.54021 -2.13367 -0.17329 -1.64979 0.14489 2.34968 -2.13882 0.05138 1.84606 0.32203 1.94985 -2.12896 -1.53761 0.09020 2.29458 -1.83334 0.00674 0.02771 1.86779 0.98741 -0.91346 0.91653 -3.07204 -1.05534 -0.55450 -2.49036 1.32311 -0.61276 0.13914 2.08509 -1.72251 0.22343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000011 0.001750 0.000554 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.534958e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 3 4 5 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 23 6 16 23 24 26 24 30 23 25 24 31 25 25 26 27 28 23 27 28 28 29 31 25 29 27 30 29 30 31 26 31 1.4214 1.4174 1.4304 1.4477 1.9407 1.9091 0.9652 0.9704 0.9685 1.5915 1.0175 1.7618 0.9853 0.9836 1.8081 0.965 1.8393 0.9799 0.9832 1.8262 1.7993 0.9834 0.9661 0.9722 0.9811 1.8408 1.7755 0.9834 1.506 1.037 1.5305 1.0313 0.965 1.7801 0.9867 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 4 1 1 3 29 1 1 1 5 5 9 6 6 8 9 9 9 11 11 12 7 7 12 13 13 14 13 13 15 17 17 18 8 8 19 10 10 10 17 17 21 1 1 1 1 1 1 3 4 6 17 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 6 16 24 31 5 9 14 9 14 14 8 10 10 11 12 18 12 18 18 12 22 22 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 108.1582 108.074 112.3532 108.2226 108.2467 111.6529 162.2105 108.8674 145.9292 163.4896 111.8775 114.6915 110.5953 109.1314 111.6934 98.1297 99.3303 103.1026 99.7872 106.4008 97.0872 110.9957 121.621 124.4008 92.9959 103.3601 111.3193 98.6026 102.8935 104.9302 104.8253 105.5281 95.9697 104.463 103.7754 100.5301 105.4369 106.4117 104.1097 108.3773 92.5425 122.082 112.3072 122.9675 98.1164 106.3418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 24 23 24 25 27 23 4 25 27 29 26 24 23 24 25 27 23 4 25 27 29 8 9 10 12 13 14 16 18 19 20 22 8 9 10 12 13 14 16 18 19 20 30 25 31 26 28 27 28 29 30 30 31 30 25 31 26 28 27 28 29 30 30 1 7 1 1 1 6 6 6 2 1 3 1 7 1 1 1 6 6 6 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.2069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.0302 169.6066 169.5234 166.393 169.9061 175.463 170.1586 178.2687 177.4366 177.4502 172.4326 174.9745 188.6073 173.1915 180.7731 174.8037 191.5889 184.5692 177.4959 187.9573 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 3 3 1 1 1 5 5 5 14 14 14 1 1 5 5 9 9 6 6 10 10 6 6 6 8 8 8 9 9 11 11 18 18 9 9 11 11 12 12 7 7 7 12 12 12 14 14 19 19 31 31 29 29 29 13 13 14 14 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 4 6 6 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 17 17 17 17 17 27 27 27 27 29 29 29 3 3 3 4 4 4 23 23 23 23 23 23 23 23 23 6 28 28 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 30 30 30 30 31 31 31 31 31 31 26 26 26 26 26 26 29 29 29 29 29 29 31 31 31 31 31 31 28 28 28 28 29 29 31 31 31 30 30 30 30 30 30 30 6 6 6 16 16 16 5 9 14 5 9 14 5 9 14 24 13 15 8 10 11 12 18 11 12 18 11 12 18 13 19 13 19 13 19 19 20 19 20 17 21 22 17 21 22 7 22 7 22 7 22 17 20 17 20 17 20 10 17 21 10 17 21 15 16 15 16 18 20 10 21 22 8 20 8 20 8 19 8 159.8225 42.9684 -78.2012 -158.015 -41.1065 77.93 -66.5715 58.411 168.2297 174.0633 -60.9542 48.8645 55.041 180.0235 -70.1578 118.6882 -39.3355 66.1841 -57.4226 44.9997 -134.0078 -8.3981 85.6088 -7.5179 118.0918 -147.9012 109.8503 -124.54 -30.533 29.4479 -77.6023 -94.6823 158.2675 149.0416 41.9914 -16.2674 95.9167 -120.5901 -8.406 -100.5209 127.6759 -2.2512 -0.562 -132.3652 97.7077 -11.15 101.2353 102.0764 -145.5384 -122.3172 -9.9319 -94.5256 8.3088 134.5998 -122.5659 2.9323 105.7666 18.4677 111.7202 -121.9797 -88.0974 5.1551 131.4552 -105.047 0.3799 1.5868 107.0138 56.6179 -52.307 52.4913 -176.0185 -60.4709 -31.7872 -142.7207 75.7853 -35.1483 7.9678 119.4891 -98.7024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0363126734 PCM SMD-Coulomb. 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4.170546 5.169516 2.542213 4.196402 2.555305 0.000000 4.726661 4.921871 3.597923 5.889174 5.935708 3.074288 3.249855 3.275513 4.260244 1.808089 4.837378 3.000613 5.712709 5.218282 5.801683 6.075775 1.840832 3.085059 4.402496 3.275722 0.965023 0.986714 5.025558 2.774160 3.964894 2.755638 5.482441 6.282225 2.795408 3.804317 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4079,1.2857,-.143;1.0403,2.6079,-.5131;.6353,.3806,-.9131;2.7852,1.0972,-.48;1.7289,1.5427,1.8317;.0235,-1.228,-1.81;-1.0506,2.4179,-.9552;-.6931,-2.412,-.3746;-.5168,1.2242,1.7603;-1.5008,-1.3476,-1.8737;-1.6023,1.8171,2.7137;-1.8959,2.0188,.2543;2.071,-1.8674,.8767;1.3113,-.7431,1.6007;2.638,-2.0576,-1.3268;3.1286,-.773,-.6509;-2.9465,-.7986,.2621;-2.3177,-.2213,1.5507;.1152,-2.2457,1.0488;-1.5385,-1.9892,.9357;-3.6434,-.1509,-2.0505;-2.5551,.6955,-1.3157;1.1589,1.0165,1.2575;-.6813,-1.8915,-1.8786;-1.4883,1.3088,1.9014;-1.969,2.2569,-.6933;1.4165,-1.7208,1.5957;3.1643,-1.7421,-.5807;-2.7152,-1.0426,1.1838;-.764,-2.5946,.6239;-2.8647,-.2258,-1.4854; 0.5368325 0.4326220 0.3439411 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.71D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 -1.78340780e+00 1.06420629e-01 9.34606704e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 0.000760868 -0.002543390 0.005877093 0.000756556 0.002606445 0.000155330 0.003711611 -0.003889402 -0.000883873 -0.000424921 -0.000419348 -0.004770426 0.000324287 0.000471797 -0.000685556 0.001067233 0.001693197 0.000304218 -0.000276397 -0.000692132 -0.000284116 -0.000975710 -0.001284647 0.000826524 -0.000144987 -0.001030987 -0.001964357 0.000693686 0.000471440 0.001724735 0.000039408 0.000238202 0.000677588 -0.001159901 -0.000247697 0.000442947 -0.000062835 0.001037962 -0.000661067 -0.000112403 0.001826410 -0.001017000 0.000546028 -0.000864231 0.000117618 -0.000874249 0.002981951 0.000308711 0.000227492 0.000410741 0.000733313 0.000211292 0.000190974 0.000445521 -0.000573707 0.002110513 0.000666138 0.000642146 -0.000107729 -0.000749242 0.000587344 -0.000463882 0.000008903 -0.000421950 0.001300274 0.001594565 -0.001029904 -0.001029616 0.001700115 -0.005040946 0.003557576 -0.001756073 0.001109218 0.000575614 -0.000048510 0.000445683 0.000095831 -0.000345171 0.000013785 -0.002904958 0.000823449 0.000388930 -0.001958364 -0.000242222 -0.000595446 -0.000184519 -0.000395961 0.001070574 -0.001255605 0.000095529 -0.000902787 -0.000692421 -0.002698724 0.005877093 0.001549676 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04361054554 -1013.04361118392 -0.000000638379 -1013.04361118276 0.000000001162 -1013.04361119206 -0.000000009295 -1013.04361119219 -0.000000000134 -1013.04361119219 -0.000000000003 -1013.04361119 6 1.009727123844e+03 -4.619127892376e+03 1.486778188894e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19048.900S Wed Mar 13 17:37:03 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.942632 -0.454867 -0.458361 -0.462535 0.340954 0.295952 0.301456 0.438507 0.389529 0.382131 0.352087 0.371761 0.407929 0.386385 0.308684 0.312058 0.349835 0.386555 0.531899 0.477760 0.359095 0.393704 -0.738584 -0.638338 -0.745275 -0.662134 -0.800400 -0.634692 -0.693816 -0.672783 -0.767127 -0.00000 -24.64409 -24.64336 -24.64042 -19.17131 -19.13240 -19.13225 -19.13188 -19.13185 -19.12739 -19.12654 -19.12432 -19.12363 -6.85500 -1.19751 -1.15466 -1.15171 -1.07652 -1.02944 -1.02664 -1.02328 -1.01713 -1.01423 -1.01161 -1.00379 -1.00106 -0.57789 -0.57026 -0.56183 -0.54758 -0.54291 -0.54142 -0.53596 -0.53387 -0.53130 -0.52646 -0.52001 -0.50050 -0.49589 -0.44495 -0.44041 -0.42949 -0.42500 -0.42134 -0.41297 -0.41171 -0.40591 -0.40076 -0.39684 -0.39003 -0.38343 -0.37777 -0.37083 -0.35918 -0.33511 -0.33315 -0.33229 -0.32965 -0.32837 -0.32624 -0.32370 -0.32135 -0.00695 0.01883 0.02285 0.02934 0.05909 0.07060 0.07378 0.08249 0.08418 0.10687 0.11392 0.11828 0.12780 0.13118 0.13256 0.13773 0.14390 0.15248 0.16458 0.16939 0.17085 0.17654 0.17701 0.18392 0.18674 0.19096 0.19934 0.20100 0.20832 0.21372 0.22046 0.22419 0.22660 0.23531 0.23789 0.24576 0.24750 0.25110 0.25866 0.26104 0.26404 0.27112 0.27318 0.27520 0.27700 0.28289 0.28532 0.28908 0.29488 0.29979 0.30607 0.31027 0.31533 0.31971 0.32115 0.33895 0.35301 0.35807 0.36511 0.37904 0.38992 0.41748 0.42420 0.43140 0.44880 0.45994 0.46575 0.46997 0.48366 0.49288 0.50527 0.51012 0.52082 0.52351 0.53517 0.54572 0.55467 0.55684 0.56923 0.57112 0.57640 0.58203 0.59416 0.60196 0.60870 0.62318 0.62890 0.63257 0.63405 0.65742 0.66565 0.67750 0.68951 0.69602 0.71576 0.78151 0.93774 0.95434 0.95802 0.96939 0.97248 0.97678 0.98223 0.98647 0.99211 0.99654 1.00420 1.01835 1.02212 1.03620 1.04802 1.06186 1.06824 1.07296 1.07714 1.08603 1.09689 1.10165 1.10388 1.11189 1.11286 1.14214 1.16236 1.18895 1.20851 1.22121 1.23480 1.24231 1.25984 1.28577 1.29203 1.29988 1.31068 1.31704 1.33383 1.34175 1.35469 1.36321 1.37128 1.38121 1.38948 1.39856 1.40332 1.41411 1.42064 1.42711 1.43622 1.44220 1.44787 1.45216 1.46892 1.48822 1.49319 1.51451 1.52106 1.53987 1.54030 1.55259 1.56710 1.57589 1.59091 1.60679 1.61678 1.64112 1.64479 1.66344 1.66927 1.68575 1.69175 1.69930 1.71238 1.71945 1.73974 1.75296 1.77598 1.78308 1.79082 1.82139 1.83174 1.85290 1.87343 1.93798 2.02578 2.04065 2.04459 2.05252 2.09522 2.10897 2.16389 2.17931 2.19505 2.21666 2.22893 2.24378 2.26968 2.29059 2.32044 2.33422 2.34206 2.35680 2.38476 2.39772 2.44176 2.47241 2.49066 2.51383 2.56262 2.57549 2.61759 2.65240 2.69446 2.70389 2.71059 2.72436 2.74436 2.75112 2.75975 2.76674 2.79197 2.83863 2.83989 2.86275 2.88319 2.96885 3.07649 3.07765 3.09023 3.10192 3.11075 3.11496 3.11879 3.12611 3.13832 3.14363 3.15431 3.15864 3.16717 3.17033 3.18335 3.18755 3.23454 3.28248 3.30638 3.31700 3.31946 3.33101 3.34217 3.35429 3.36014 3.36515 3.49241 3.52898 3.65419 3.66706 3.69016 3.70106 3.72469 3.73811 3.75808 3.78372 3.80705 3.81593 3.82487 3.84766 3.85584 3.87766 3.88549 3.89542 3.89895 3.90424 3.90974 3.92075 3.92834 3.93967 3.94910 3.95606 3.96472 3.97165 4.09964 4.21964 4.24128 4.36860 4.65000 4.71384 4.98305 4.99567 5.01559 5.02539 5.02672 5.03474 5.04139 5.14991 5.23086 5.34928 5.37503 5.41193 5.42819 5.43558 5.45807 5.47492 5.48680 5.57648 5.62473 5.63666 5.66579 5.67440 5.67695 5.68740 5.72764 5.74251 5.75586 6.33709 6.35049 6.38692 6.42463 6.43464 6.48646 6.52091 6.61893 6.68176 14.56850 49.89307 49.89540 49.91491 49.92218 49.93222 49.93818 49.94488 49.96794 49.98526 66.83010 66.85110 66.86773 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.937327 -0.456600 -0.467647 -0.446180 0.337018 0.309080 0.308600 0.442634 0.387620 0.379646 0.353211 0.365284 0.411089 0.388289 0.306500 0.309436 0.358564 0.392576 0.525807 0.473861 0.357717 0.395135 -0.756400 -0.633121 -0.745286 -0.667667 -0.799851 -0.630458 -0.704425 -0.668220 -0.763538 -0.00000 -1.70494511e+00 1.10887069e-01 8.19940532e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3335 0.2818 2.0841 4.8169 -92.1938 -99.2533 -73.2284 -0.7566 6.6621 17.2370 -3.9686 -11.0281 14.9967 -0.7566 6.6621 17.2370 -76.2115 1.2294 16.0036 2.9247 14.7356 -30.8048 -12.7133 43.9278 19.3637 3.7715 -2044.6165 -1590.6477 -711.0540 81.3448 188.7814 17.1257 78.2852 -10.2483 76.4804 -666.7021 -370.4200 -363.7738 92.8129 -28.3926 -22.5594 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0436112 3.617E-9 2.666E-5 14.6347088,-12.6231559,-2.0115529,-6.569325,-5.7062594,4.9705139 C01 [X(B1F3H18O9)] -0.1302928 0.147527 -1.8848596 0.000049205 -0.000100920 0.000063158 -0.000002489 0.000042548 -0.000008700 -0.000102529 0.000017402 0.000031962 -0.000002811 0.000004899 -0.000039853 0.000002536 -0.000004960 -0.000014733 0.000032379 0.000030082 -0.000032051 -0.000015343 0.000025557 0.000016475 -0.000003803 -0.000013265 0.000007677 -0.000017093 -0.000025016 0.000011874 0.000017366 -0.000013386 -0.000028570 -0.000019071 0.000006106 -0.000021025 0.000007264 0.000014555 0.000004828 0.000029500 -0.000023852 0.000008255 0.000019953 -0.000021714 0.000000050 0.000007638 -0.000001388 0.000002260 0.000008298 -0.000027127 -0.000019583 -0.000032213 0.000009927 0.000002162 0.000000806 0.000007656 -0.000006314 0.000043140 -0.000012826 0.000020011 -0.000004149 0.000005657 0.000021661 -0.000004039 0.000002077 0.000004269 -0.000000127 0.000015515 0.000029519 0.000014110 0.000055200 -0.000031004 0.000012248 -0.000022098 0.000046967 -0.000016581 -0.000004618 0.000002019 -0.000003812 -0.000045032 -0.000029483 -0.000043064 0.000030026 -0.000014256 0.000017005 0.000015414 0.000002224 0.000008496 -0.000007860 -0.000004269 0.000005875 0.000010992 -0.000041644 -0.000008695 0.000030448 0.000016116 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.741,-1.3343,1.0815;.4399,-2.6827,.7475;-.4367,-.5639,.9126;1.1095,-1.291,2.4629;2.6268,-1.2037,.3776;-1.7481,.8604,1.0461;-1.0059,-2.4755,-.8242;-1.0548,2.3462,-.0884;1.4015,-.7877,-1.4867;-2.5783,1.0452,-.2261;1.7655,-1.1174,-2.9692;-.4522,-1.796,-2.0766;1.4703,1.9201,1.6275;1.8796,1.0071,.4595;-.1595,1.6309,3.2001;.8543,.4852,3.1146;-1.3895,1.0164,-2.5796;.1108,.679,-2.7355;.5884,2.4284,-.0934;-.292,2.2423,-1.5089;-3.6155,-.0473,-2.1715;-2.3198,-.7843,-1.7037;1.7739,-.775,.2352;-2.2565,1.5327,.5652;1.0518,-.7905,-2.4078;-1.2629,-2.2165,-1.7213;1.7814,1.9567,.6955;.7871,1.4452,3.2531;-.5233,1.429,-2.7846;-.2641,2.7303,-.6008;-2.7567,.0989,-1.7564; Gaussian 16 GINC-CIBELES16 LAMSABHI Optimization 9-agua-BF3/ CONF43 water EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.741,-1.3343,1.0815;.4399,-2.6827,.7475;-.4367,-.5639,.9126;1.1095,-1.291,2.4629;2.6268,-1.2037,.3776;-1.7481,.8604,1.0461;-1.0059,-2.4755,-.8242;-1.0548,2.3462,-.0884;1.4015,-.7877,-1.4867;-2.5783,1.0452,-.2261;1.7655,-1.1174,-2.9692;-.4522,-1.796,-2.0766;1.4703,1.9201,1.6275;1.8796,1.0071,.4595;-.1595,1.6309,3.2001;.8543,.4852,3.1146;-1.3895,1.0164,-2.5796;.1108,.679,-2.7355;.5884,2.4284,-.0934;-.292,2.2423,-1.5089;-3.6155,-.0473,-2.1715;-2.3198,-.7843,-1.7037;1.7739,-.775,.2352;-2.2565,1.5327,.5652;1.0518,-.7905,-2.4078;-1.2629,-2.2165,-1.7213;1.7814,1.9567,.6955;.7871,1.4452,3.2532;-.5233,1.429,-2.7846;-.2641,2.7303,-.6008;-2.7567,.0989,-1.7564; Optimization 9-agua-BF3/ CONF43 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 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/CONF43/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 3 4 5 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 23 6 16 23 24 26 24 30 23 25 24 31 25 25 26 27 28 23 27 28 28 29 31 25 29 27 30 29 30 31 26 31 1.4214 1.4174 1.4304 1.4477 1.9407 1.9091 0.9652 0.9704 0.9685 1.5915 1.0175 1.7618 0.9853 0.9836 1.8081 0.965 1.8393 0.9799 0.9832 1.8262 1.7993 0.9834 0.9661 0.9722 0.9811 1.8408 1.7755 0.9834 1.506 1.037 1.5305 1.0313 0.965 1.7801 0.9867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 4 1 1 3 29 1 1 1 5 5 9 6 6 8 9 9 9 11 11 12 7 7 12 13 13 14 13 13 15 17 17 18 8 8 19 10 10 10 17 17 21 1 1 1 1 1 1 3 4 6 17 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 6 16 24 31 5 9 14 9 14 14 8 10 10 11 12 18 12 18 18 12 22 22 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 108.1582 108.074 112.3532 108.2226 108.2467 111.6529 162.2105 108.8674 145.9292 163.4896 111.8775 114.6915 110.5953 109.1314 111.6934 98.1297 99.3303 103.1026 99.7872 106.4008 97.0872 110.9957 121.621 124.4008 92.9959 103.3601 111.3193 98.6026 102.8935 104.9302 104.8253 105.5281 95.9697 104.463 103.7754 100.5301 105.4369 106.4117 104.1097 108.3773 92.5425 122.082 112.3072 122.9675 98.1164 106.3418 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 24 23 24 25 27 23 4 25 27 29 26 24 23 24 25 27 23 4 25 27 29 26 8 9 10 12 13 14 16 18 19 20 22 8 9 10 12 13 14 16 18 19 20 22 30 25 31 26 28 27 28 29 30 30 31 30 25 31 26 28 27 28 29 30 30 31 1 7 1 1 1 6 6 6 2 1 3 1 7 1 1 1 6 6 6 2 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.2069 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.0302 169.6066 169.5234 166.393 169.9061 175.463 170.1586 178.2687 177.4366 177.4502 172.4326 174.9745 188.6073 173.1915 180.7731 174.8037 191.5889 184.5692 177.4959 187.9573 169.1921 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 3 3 1 1 1 5 5 5 14 14 14 1 1 5 5 9 9 6 6 10 10 6 6 6 8 8 8 9 9 11 11 18 18 9 9 11 11 12 12 7 7 7 12 12 12 14 14 19 19 31 31 29 29 29 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 4 6 6 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 17 17 17 17 17 27 27 27 27 29 29 29 29 3 3 3 4 4 4 23 23 23 23 23 23 23 23 23 6 28 28 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 30 30 30 30 31 31 31 31 31 31 26 26 26 26 26 26 29 29 29 29 29 29 31 31 31 31 31 31 28 28 28 28 29 29 31 31 31 30 30 30 30 30 30 30 30 6 6 6 16 16 16 5 9 14 5 9 14 5 9 14 24 13 15 8 10 11 12 18 11 12 18 11 12 18 13 19 13 19 13 19 19 20 19 20 17 21 22 17 21 22 7 22 7 22 7 22 17 20 17 20 17 20 10 17 21 10 17 21 15 16 15 16 18 20 10 21 22 8 20 8 20 8 19 8 19 159.8225 42.9684 -78.2012 -158.015 -41.1065 77.93 -66.5715 58.411 168.2297 174.0633 -60.9542 48.8645 55.041 -179.9765 -70.1578 118.6882 -39.3355 66.1841 -57.4226 44.9997 -134.0078 -8.3981 85.6088 -7.5179 118.0918 -147.9012 109.8503 -124.54 -30.533 29.4479 -77.6023 -94.6823 158.2675 149.0416 41.9914 -16.2674 95.9167 -120.5901 -8.406 -100.5209 127.6759 -2.2512 -0.562 -132.3652 97.7077 -11.15 101.2353 102.0764 -145.5384 -122.3172 -9.9319 -94.5256 8.3088 134.5998 -122.5659 2.9323 105.7666 18.4677 111.7202 -121.9797 -88.0974 5.1551 131.4552 -105.047 0.3799 1.5868 107.0138 56.6179 -52.307 52.4913 -176.0185 -60.4709 -31.7872 -142.7207 75.7853 -35.1483 7.9678 119.4891 -98.7024 12.8189 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00041 0.00075 0.00115 0.00126 0.00136 0.00182 0.00199 0.00220 0.00248 0.00307 0.00329 0.00383 0.00436 0.00475 0.00540 0.00578 0.00640 0.00664 0.00701 0.00744 0.00783 0.00835 0.00882 0.00910 0.00939 0.01072 0.01094 0.01120 0.01204 0.01269 0.01293 0.01339 0.01379 0.01462 0.01510 0.01580 0.01647 0.01713 0.01747 0.01849 0.01974 0.02000 0.02051 0.02232 0.02605 0.02666 0.02820 0.03048 0.03165 0.04339 0.04382 0.04610 0.05187 0.05242 0.05559 0.05619 0.05919 0.06139 0.06254 0.06529 0.07367 0.09190 0.10794 0.11191 0.21232 0.21932 0.25265 0.28641 0.31349 0.31862 0.36153 0.38810 0.41726 0.41931 0.44016 0.44453 0.44668 0.45807 0.46403 0.48173 0.49172 0.51099 0.52376 0.52572 0.52753 0.52776 Angle between quadratic step and forces= 75.23 degrees. 1 2 3 0.00246776 0.00002321 0.00000000 0.00001888 0.00000607 0.00000607 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.68597 2.67847 2.70314 2.73580 3.66742 3.60772 1.82390 1.83382 1.83013 3.00758 1.92287 3.32927 1.86191 1.85867 3.41679 1.82362 3.47571 1.85172 1.85800 3.45108 3.40014 1.85835 1.82559 1.83722 1.85399 3.47867 3.35517 1.85837 2.84586 1.95972 2.89229 1.94878 1.82363 3.36382 1.86462 1.88772 1.88625 1.96093 1.88884 1.88926 1.94871 2.83111 1.90009 2.54695 2.85343 1.95263 2.00174 1.93025 1.90470 1.94942 1.71269 1.73364 1.79948 1.74161 1.85704 1.69449 1.93724 2.12269 2.17120 1.62309 1.80397 1.94289 1.72094 1.79583 1.83138 1.82955 1.84181 1.67499 1.82322 1.81122 1.75458 1.84022 1.85723 1.81706 1.89154 1.61517 2.13073 1.96013 2.14619 1.71245 1.85601 3.04048 3.01995 2.96019 2.95874 2.90410 2.96542 3.06241 2.96983 3.11138 3.09685 3.09709 3.00952 3.05388 3.29182 3.02276 3.15509 3.05090 3.34386 3.22134 3.09789 3.28047 2.95296 2.78943 0.74994 -1.36487 -2.75788 -0.71744 1.36014 -1.16189 1.01947 2.93616 3.03798 -1.06385 0.85285 0.96065 -3.14118 -1.22448 2.07150 -0.68653 1.15513 -1.00221 0.78539 -2.33888 -0.14658 1.49416 -0.13121 2.06109 -2.58136 1.91725 -2.17363 -0.53290 0.51396 -1.35442 -1.65252 2.76229 2.60127 0.73289 -0.28392 1.67406 -2.10469 -0.14671 -1.75442 2.22836 -0.03929 -0.00981 -2.31021 1.70532 -0.19460 1.76689 1.78157 -2.54012 -2.13484 -0.17334 -1.64978 0.14502 2.34921 -2.13918 0.05118 1.84598 0.32232 1.94989 -2.12895 -1.53759 0.08997 2.29433 -1.83342 0.00663 0.02770 1.86774 0.98817 -0.91293 0.91615 -3.07210 -1.05542 -0.55479 -2.49095 1.32270 -0.61345 0.13906 2.08548 -1.72268 0.22373 -0.00004 0.00006 -0.00004 0.00005 -0.00003 -0.00001 0.00000 -0.00004 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00024 -0.00697 -0.00017 0.00005 0.00002 -0.00003 -0.00070 0.00016 -0.00051 0.00006 0.00015 -0.00212 0.00000 -0.00221 0.00010 0.00005 -0.00072 -0.00217 0.00016 0.00001 0.00004 -0.00001 0.00077 0.00006 -0.00000 -0.00231 0.00065 0.00176 -0.00045 0.00001 0.00132 -0.00003 -0.00029 0.00047 -0.00002 -0.00028 0.00019 -0.00009 -0.00064 -0.00134 0.00769 -0.00099 -0.00045 0.00053 0.00195 -0.00226 -0.00229 0.00273 -0.00091 -0.00005 -0.00014 0.00015 -0.00055 -0.00073 0.00001 -0.00177 0.00319 0.00000 -0.00183 -0.00161 -0.00024 0.00190 -0.00029 0.00032 -0.00002 0.00000 -0.00023 -0.00005 -0.00017 -0.00082 -0.00033 0.00039 -0.00040 0.00040 -0.00206 0.00058 0.00170 -0.00014 -0.00130 0.00101 0.00036 0.00088 -0.00056 -0.00023 0.00098 -0.00056 -0.00048 0.00005 0.00114 0.00055 -0.00048 -0.00047 -0.00099 -0.00063 0.00041 -0.00077 0.00099 -0.00068 0.00082 0.00062 0.02966 0.02942 0.02958 -0.00038 -0.00062 -0.00062 -0.00031 -0.00335 0.00154 -0.00006 -0.00310 0.00179 0.00022 -0.00283 0.00207 -0.02296 -0.00183 -0.00129 -0.00725 -0.00766 0.00302 0.00313 0.00648 0.00140 0.00152 0.00487 -0.00077 -0.00066 0.00270 -0.00300 -0.00489 -0.00257 -0.00447 -0.00058 -0.00248 -0.00177 -0.00189 -0.00148 -0.00160 0.00213 0.00131 0.00381 0.00126 0.00043 0.00294 0.00215 -0.00007 0.00218 -0.00004 0.00267 0.00045 -0.00105 -0.00136 0.00120 0.00088 -0.00069 -0.00100 -0.00135 -0.00096 0.00057 -0.00040 -0.00001 0.00152 0.00064 0.00061 0.00051 0.00049 -0.00460 -0.00433 0.00325 0.00380 0.00523 -0.00034 0.00041 -0.00016 0.00060 0.00129 0.00024 0.00166 0.00060 -0.00046 0.00062 -0.00033 0.00024 -0.00696 -0.00017 0.00005 0.00002 -0.00003 -0.00069 0.00016 -0.00051 0.00006 0.00014 -0.00213 0.00000 -0.00221 0.00010 0.00005 -0.00072 -0.00218 0.00015 0.00001 0.00004 -0.00002 0.00076 0.00006 -0.00000 -0.00231 0.00065 0.00176 -0.00045 0.00001 0.00132 -0.00004 -0.00028 0.00047 -0.00003 -0.00029 0.00019 -0.00008 -0.00068 -0.00134 0.00771 -0.00098 -0.00045 0.00053 0.00194 -0.00227 -0.00228 0.00273 -0.00091 -0.00005 -0.00014 0.00015 -0.00055 -0.00073 0.00001 -0.00177 0.00319 0.00000 -0.00183 -0.00161 -0.00024 0.00190 -0.00029 0.00032 -0.00003 0.00000 -0.00022 -0.00005 -0.00017 -0.00082 -0.00034 0.00039 -0.00040 0.00041 -0.00207 0.00058 0.00170 -0.00014 -0.00130 0.00102 0.00036 0.00088 -0.00055 -0.00024 0.00097 -0.00056 -0.00048 0.00005 0.00113 0.00054 -0.00047 -0.00047 -0.00098 -0.00063 0.00041 -0.00077 0.00099 -0.00067 0.00082 0.00062 0.02966 0.02942 0.02958 -0.00038 -0.00061 -0.00061 -0.00031 -0.00336 0.00154 -0.00007 -0.00312 0.00178 0.00021 -0.00283 0.00207 -0.02296 -0.00183 -0.00129 -0.00725 -0.00766 0.00301 0.00312 0.00648 0.00140 0.00151 0.00487 -0.00077 -0.00066 0.00269 -0.00300 -0.00490 -0.00257 -0.00447 -0.00058 -0.00248 -0.00177 -0.00189 -0.00149 -0.00160 0.00213 0.00131 0.00381 0.00126 0.00044 0.00294 0.00215 -0.00007 0.00218 -0.00004 0.00267 0.00045 -0.00105 -0.00137 0.00120 0.00088 -0.00069 -0.00100 -0.00135 -0.00096 0.00057 -0.00040 -0.00001 0.00152 0.00064 0.00061 0.00051 0.00049 -0.00460 -0.00433 0.00325 0.00380 0.00524 -0.00035 0.00040 -0.00017 0.00059 0.00129 0.00025 0.00165 0.00061 2.68551 2.67909 2.70282 2.73605 3.66045 3.60755 1.82395 1.83385 1.83010 3.00689 1.92304 3.32876 1.86197 1.85881 3.41467 1.82362 3.47350 1.85182 1.85806 3.45036 3.39796 1.85850 1.82560 1.83727 1.85397 3.47943 3.35523 1.85836 2.84355 1.96038 2.89404 1.94833 1.82364 3.36514 1.86458 1.88744 1.88671 1.96091 1.88855 1.88945 1.94863 2.83042 1.89875 2.55466 2.85245 1.95218 2.00227 1.93219 1.90244 1.94714 1.71542 1.73273 1.79943 1.74148 1.85720 1.69394 1.93651 2.12270 2.16943 1.62628 1.80398 1.94106 1.71933 1.79559 1.83328 1.82925 1.84213 1.67496 1.82323 1.81100 1.75453 1.84005 1.85642 1.81672 1.89193 1.61477 2.13114 1.95806 2.14677 1.71416 1.85587 3.03919 3.02097 2.96055 2.95962 2.90355 2.96518 3.06338 2.96926 3.11090 3.09690 3.09822 3.01006 3.05341 3.29135 3.02178 3.15446 3.05131 3.34308 3.22233 3.09722 3.28130 2.95358 2.81909 0.77936 -1.33529 -2.75826 -0.71806 1.35952 -1.16220 1.01611 2.93770 3.03790 -1.06697 0.85462 0.96086 3.13917 -1.22242 2.04854 -0.68836 1.15384 -1.00947 0.77773 -2.33587 -0.14345 1.50064 -0.12981 2.06260 -2.57650 1.91648 -2.17430 -0.53021 0.51096 -1.35931 -1.65509 2.75782 2.60069 0.73041 -0.28569 1.67218 -2.10618 -0.14831 -1.75229 2.22967 -0.03548 -0.00855 -2.30977 1.70826 -0.19246 1.76681 1.78375 -2.54016 -2.13217 -0.17290 -1.65083 0.14365 2.35040 -2.13830 0.05049 1.84497 0.32097 1.94893 -2.12837 -1.53799 0.08996 2.29585 -1.83278 0.00724 0.02821 1.86823 0.98357 -0.91726 0.91940 -3.06830 -1.05018 -0.55514 -2.49054 1.32254 -0.61286 0.14036 2.08573 -1.72103 0.22434 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000011 0.009721 0.002470 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.130615e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1109.6033537518 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0356776712 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.421355 0.000000 1.417386 2.298893 0.000000 1.430442 2.308240 2.307202 0.000000 2.017122 2.665850 3.174958 2.580354 0.000000 3.318701 4.174935 1.940713 3.847361 4.883382 0.000000 2.825880 2.145607 2.644740 4.084566 4.032186 3.895797 0.000000 4.259116 5.312522 3.138917 4.941991 5.135518 1.993869 4.877779 0.000000 2.707517 3.083388 3.030771 3.992267 2.269353 4.364864 3.013852 4.220273 0.000000 4.288299 4.894331 2.910710 5.127268 5.702200 1.530312 3.901969 2.008136 4.559386 0.000000 4.183858 4.245126 4.497103 5.474357 3.456959 5.690360 3.758446 5.315082 1.561722 5.574060 0.000000 3.407333 3.091494 3.233114 4.827114 3.981703 4.299642 1.528615 4.633978 2.191086 4.002105 2.485023 0.000000 3.379555 4.798103 3.212155 3.337551 3.557775 3.437930 5.609267 3.082577 4.127384 4.537902 5.517555 5.587957 0.000000 2.676918 3.971224 2.835254 3.144563 2.335119 3.677819 4.701388 3.271760 2.690313 4.510506 4.035196 4.441442 1.537945 0.000000 3.753923 4.998141 3.182261 3.269741 4.874901 2.785161 5.811542 3.482493 5.500248 4.234688 7.022765 6.298592 2.283203 3.472472 0.000000 2.730777 3.976243 2.759751 1.909124 3.672195 3.345447 5.266927 4.167400 4.805367 4.822499 6.356968 5.818821 2.156302 2.893624 1.532197 0.000000 4.844421 5.300905 3.949730 6.082481 5.459367 3.646761 3.927065 2.843669 3.498471 2.636881 3.828703 3.006849 5.166707 4.463560 5.941014 6.143327 0.000000 4.361159 4.851830 3.892638 5.648175 4.423356 4.217723 3.853656 3.338483 2.318769 3.696292 2.453495 2.622325 4.735424 3.666643 6.017520 5.900294 1.545670 0.000000 3.944846 5.181933 3.319132 4.543173 4.191533 3.035913 5.208092 1.645335 3.598043 3.458202 4.714718 4.781336 1.999402 1.998215 3.470270 3.760017 3.476650 3.204554 0.000000 4.535348 5.466497 3.709324 5.497628 4.894197 3.249333 4.820399 1.615698 3.471274 2.882016 4.201626 4.081159 3.611965 3.180564 4.750369 5.077161 1.963135 2.027529 1.677281 0.000000 5.587229 5.649060 4.459047 6.734295 6.841169 3.829365 3.810648 4.077421 5.117428 2.460477 5.544064 3.615718 6.645949 6.183085 6.604129 6.943010 2.500656 3.838123 5.302909 4.089931 0.000000 4.174731 4.150719 3.231050 5.420181 5.383024 3.254751 2.315178 3.742919 3.727697 2.365831 4.289776 2.156524 5.725012 5.052134 5.877721 5.907856 2.207975 3.018884 4.623027 3.648352 1.562277 0.000000 1.447723 2.383553 2.321610 2.381241 0.965167 3.966935 3.426590 4.224716 1.761773 4.739974 3.222697 3.367822 3.048599 1.799276 4.279783 3.274793 4.597750 3.702015 3.431454 4.051386 5.947044 4.529685 0.000000 4.179869 5.007325 2.797878 4.785905 5.600863 0.970417 4.422686 1.591544 4.793338 0.983564 5.974252 4.616777 3.894559 4.170722 3.368943 4.156153 3.302748 4.150620 3.054456 2.943596 3.439906 3.243532 4.655987 0.000000 3.545092 3.729739 3.645830 4.896761 3.226440 4.742927 3.095388 4.433628 0.985281 4.616059 0.965019 1.839266 4.879185 3.484010 6.227330 5.671287 3.042158 1.775482 3.991585 3.436881 4.732087 3.444431 2.739957 5.018133 0.000000 3.556586 3.035114 3.217287 4.898264 4.534403 4.166695 0.968465 4.850545 3.032399 3.821583 3.454844 0.979886 5.982981 5.002289 6.343510 5.930230 3.347252 3.361406 5.258537 4.568210 3.231516 1.780058 3.889461 4.502430 2.804031 0.000000 3.473098 4.829736 3.364561 3.758038 3.286957 3.712438 5.451881 2.968201 3.526796 4.548285 4.783385 5.172604 0.983213 0.983395 3.185301 2.979351 4.654549 4.024305 1.505963 3.039659 6.431334 5.485346 2.770208 4.062144 4.208348 5.702970 0.000000 3.527599 4.841287 3.318479 2.866190 4.320854 3.411776 5.933923 3.920529 5.275381 4.857043 6.800145 6.359765 1.826232 3.031518 0.966060 0.972217 6.240380 6.075210 3.493666 4.947391 7.144015 6.260496 3.874360 4.061522 6.092225 6.508098 2.791391 0.000000 4.917435 5.505420 4.200976 6.132007 5.182097 4.061783 4.395582 2.897125 3.209927 3.303995 3.428854 3.302571 4.866464 4.059108 5.999178 6.130985 0.981089 0.983405 3.078533 1.530531 3.480981 3.048673 4.387953 3.773068 2.747626 3.868712 4.207283 6.178352 0.000000 4.512415 5.622673 3.629333 5.238771 4.979087 2.900262 5.263162 1.017540 3.991988 2.887167 4.953156 4.764528 2.937704 2.947755 3.958150 4.482804 2.849496 2.984193 1.037041 1.031251 4.627570 4.218400 4.139995 2.600697 4.170546 5.169516 2.542213 4.196402 2.555305 0.000000 4.726661 4.921871 3.597923 5.889174 5.935708 3.074288 3.249855 3.275513 4.260244 1.808089 4.837378 3.000613 5.712709 5.218282 5.801683 6.075775 1.840832 3.085059 4.402496 3.275722 0.965023 0.986714 5.025558 2.774160 3.964894 2.755638 5.482441 6.282225 2.795408 3.804317 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4079,1.2857,-.143;1.0403,2.6079,-.5131;.6353,.3806,-.9131;2.7852,1.0972,-.48;1.7289,1.5427,1.8317;.0235,-1.228,-1.81;-1.0506,2.4179,-.9552;-.6931,-2.412,-.3746;-.5168,1.2242,1.7603;-1.5008,-1.3476,-1.8737;-1.6023,1.8171,2.7137;-1.8959,2.0188,.2543;2.071,-1.8674,.8767;1.3113,-.7431,1.6007;2.638,-2.0576,-1.3268;3.1286,-.773,-.6509;-2.9465,-.7986,.2621;-2.3177,-.2213,1.5507;.1152,-2.2457,1.0488;-1.5385,-1.9892,.9357;-3.6434,-.1509,-2.0505;-2.5551,.6955,-1.3157;1.1589,1.0165,1.2575;-.6813,-1.8915,-1.8786;-1.4883,1.3088,1.9014;-1.969,2.2569,-.6933;1.4165,-1.7208,1.5957;3.1643,-1.7421,-.5807;-2.7152,-1.0426,1.1838;-.764,-2.5946,.6239;-2.8647,-.2258,-1.4854; 0.5368325 0.4326220 0.3439411 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.71D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04361119223 -1013.04361119 1 1.009727121940e+03 -4.619127882303e+03 1.486778180725e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.37D+01 1.14D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.23D+00 1.50D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.26D-02 1.66D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.03D-04 6.20D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.02D-07 3.20D-05. 67 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 3.18D-10 1.30D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.58D-13 4.49D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.71D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 540 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.609 -0.386 116.112 0.499 1.907 116.254 111.518 0.631 109.321 1.091 2.351 109.173 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10777.200S Wed Mar 13 17:59:56 2024 -24.64409 -24.64336 -24.64042 -19.17131 -19.13240 -19.13225 -19.13188 -19.13185 -19.12739 -19.12654 -19.12432 -19.12363 -6.85500 -1.19751 -1.15466 -1.15171 -1.07652 -1.02944 -1.02664 -1.02328 -1.01713 -1.01423 -1.01161 -1.00379 -1.00106 -0.57789 -0.57026 -0.56183 -0.54758 -0.54291 -0.54142 -0.53596 -0.53387 -0.53130 -0.52646 -0.52001 -0.50050 -0.49589 -0.44495 -0.44041 -0.42949 -0.42500 -0.42134 -0.41297 -0.41171 -0.40591 -0.40076 -0.39684 -0.39003 -0.38343 -0.37777 -0.37083 -0.35918 -0.33511 -0.33315 -0.33229 -0.32965 -0.32837 -0.32624 -0.32370 -0.32135 -0.00695 0.01883 0.02285 0.02934 0.05909 0.07060 0.07378 0.08249 0.08418 0.10687 0.11392 0.11828 0.12780 0.13118 0.13256 0.13773 0.14390 0.15248 0.16458 0.16939 0.17085 0.17654 0.17701 0.18392 0.18674 0.19096 0.19934 0.20100 0.20832 0.21372 0.22046 0.22419 0.22660 0.23531 0.23789 0.24576 0.24750 0.25110 0.25866 0.26104 0.26404 0.27112 0.27318 0.27520 0.27700 0.28289 0.28532 0.28908 0.29488 0.29979 0.30607 0.31027 0.31533 0.31971 0.32115 0.33895 0.35301 0.35807 0.36511 0.37904 0.38992 0.41748 0.42420 0.43140 0.44880 0.45994 0.46575 0.46997 0.48366 0.49288 0.50527 0.51012 0.52082 0.52351 0.53517 0.54572 0.55467 0.55684 0.56923 0.57112 0.57640 0.58203 0.59416 0.60196 0.60870 0.62318 0.62890 0.63257 0.63405 0.65742 0.66565 0.67750 0.68951 0.69602 0.71576 0.78151 0.93774 0.95434 0.95802 0.96939 0.97248 0.97678 0.98223 0.98647 0.99211 0.99654 1.00420 1.01835 1.02212 1.03620 1.04802 1.06186 1.06824 1.07296 1.07714 1.08603 1.09689 1.10165 1.10388 1.11189 1.11286 1.14214 1.16236 1.18895 1.20851 1.22121 1.23480 1.24231 1.25984 1.28577 1.29203 1.29988 1.31068 1.31704 1.33383 1.34175 1.35469 1.36321 1.37128 1.38121 1.38948 1.39856 1.40332 1.41411 1.42064 1.42711 1.43622 1.44220 1.44787 1.45216 1.46892 1.48822 1.49319 1.51451 1.52106 1.53987 1.54030 1.55259 1.56710 1.57589 1.59091 1.60679 1.61678 1.64112 1.64479 1.66344 1.66927 1.68575 1.69175 1.69930 1.71238 1.71945 1.73974 1.75296 1.77598 1.78308 1.79082 1.82139 1.83174 1.85290 1.87343 1.93798 2.02578 2.04065 2.04459 2.05252 2.09522 2.10897 2.16389 2.17931 2.19505 2.21666 2.22893 2.24378 2.26968 2.29059 2.32044 2.33422 2.34206 2.35680 2.38476 2.39772 2.44176 2.47241 2.49066 2.51383 2.56262 2.57549 2.61759 2.65240 2.69446 2.70389 2.71059 2.72436 2.74436 2.75112 2.75975 2.76674 2.79197 2.83863 2.83989 2.86275 2.88319 2.96885 3.07649 3.07765 3.09023 3.10192 3.11075 3.11496 3.11879 3.12611 3.13832 3.14363 3.15431 3.15864 3.16717 3.17033 3.18335 3.18755 3.23454 3.28248 3.30638 3.31700 3.31946 3.33101 3.34217 3.35429 3.36014 3.36515 3.49241 3.52898 3.65419 3.66706 3.69016 3.70106 3.72469 3.73811 3.75808 3.78372 3.80705 3.81593 3.82487 3.84766 3.85584 3.87766 3.88549 3.89542 3.89895 3.90424 3.90974 3.92075 3.92834 3.93967 3.94910 3.95606 3.96472 3.97165 4.09964 4.21964 4.24128 4.36860 4.65000 4.71384 4.98305 4.99567 5.01559 5.02539 5.02672 5.03474 5.04139 5.14991 5.23086 5.34928 5.37503 5.41193 5.42819 5.43558 5.45807 5.47492 5.48680 5.57648 5.62473 5.63666 5.66579 5.67440 5.67695 5.68740 5.72764 5.74251 5.75586 6.33709 6.35049 6.38692 6.42463 6.43464 6.48646 6.52091 6.61893 6.68176 14.56850 49.89307 49.89540 49.91491 49.92218 49.93222 49.93818 49.94488 49.96794 49.98526 66.83010 66.85110 66.86773 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.937327 -0.456600 -0.467647 -0.446180 0.337018 0.309080 0.308600 0.442634 0.387620 0.379646 0.353211 0.365284 0.411089 0.388289 0.306500 0.309436 0.358564 0.392576 0.525807 0.473861 0.357717 0.395135 -0.756400 -0.633121 -0.745287 -0.667667 -0.799851 -0.630458 -0.704425 -0.668220 -0.763538 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.937327 -0.456600 -0.467647 -0.446180 -0.419382 0.055605 -0.004456 0.006217 -0.000473 -0.014521 0.046715 0.774082 -0.010686 0.00000 -1.70494515e+00 1.10887319e-01 8.19940408e-01 1.18608731e+02 -3.86361714e-01 1.16112281e+02 4.98884551e-01 1.90711740e+00 1.16253779e+02 -0.0010 -0.0006 0.0009 9.2742 10.7233 13.7293 31.0031 46.3142 51.7254 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.2187 46.1714 51.6040 62.1312 65.5993 70.7201 86.2844 88.6511 98.8421 111.3241 124.4964 142.6475 148.0889 172.6021 176.0630 184.5999 187.0271 191.5009 204.7175 220.7265 238.2336 239.1656 270.9083 272.4992 288.6020 298.8999 309.4434 320.4524 336.0726 354.1831 381.8296 386.9141 418.1150 443.7390 458.9384 470.7473 487.2454 502.3879 507.1438 529.0445 555.2424 579.4521 635.1841 658.7399 688.0206 716.1383 736.8683 755.6707 783.8343 786.5629 807.6654 812.6151 906.0715 926.3561 947.8632 973.4103 1015.8632 1046.8293 1132.0790 1360.7007 1601.1329 1611.6471 1614.6862 1654.2887 1656.4066 1663.6122 1682.4680 1749.2694 1774.8340 2372.0750 2548.8297 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AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.741,-1.3343,1.0815;.4399,-2.6827,.7475;-.4367,-.5639,.9126;1.1095,-1.291,2.4629;2.6268,-1.2037,.3776;-1.7481,.8604,1.0461;-1.0059,-2.4755,-.8242;-1.0548,2.3462,-.0884;1.4015,-.7877,-1.4867;-2.5783,1.0452,-.2261;1.7655,-1.1174,-2.9692;-.4522,-1.796,-2.0766;1.4703,1.9201,1.6275;1.8796,1.0071,.4595;-.1595,1.6309,3.2001;.8543,.4852,3.1146;-1.3895,1.0164,-2.5796;.1108,.679,-2.7355;.5884,2.4284,-.0934;-.292,2.2423,-1.5089;-3.6155,-.0473,-2.1715;-2.3198,-.7843,-1.7037;1.7739,-.775,.2352;-2.2565,1.5327,.5652;1.0518,-.7905,-2.4078;-1.2629,-2.2165,-1.7213;1.7814,1.9567,.6955;.7871,1.4452,3.2531;-.5233,1.429,-2.7846;-.2641,2.7303,-.6008;-2.7567,.0989,-1.7564; Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.741,-1.3343,1.0815;.4399,-2.6827,.7475;-.4367,-.5639,.9126;1.1095,-1.291,2.4629;2.6268,-1.2037,.3776;-1.7481,.8604,1.0461;-1.0059,-2.4755,-.8242;-1.0548,2.3462,-.0884;1.4015,-.7877,-1.4867;-2.5783,1.0452,-.2261;1.7655,-1.1174,-2.9692;-.4522,-1.796,-2.0766;1.4703,1.9201,1.6275;1.8796,1.0071,.4595;-.1595,1.6309,3.2001;.8543,.4852,3.1146;-1.3895,1.0164,-2.5796;.1108,.679,-2.7355;.5884,2.4284,-.0934;-.292,2.2423,-1.5089;-3.6155,-.0473,-2.1715;-2.3198,-.7843,-1.7037;1.7739,-.775,.2352;-2.2565,1.5327,.5652;1.0518,-.7905,-2.4078;-1.2629,-2.2165,-1.7213;1.7814,1.9567,.6955;.7871,1.4452,3.2532;-.5233,1.429,-2.7846;-.2641,2.7303,-.6008;-2.7567,.0989,-1.7564; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/C #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 9-agua-BF3/ CONF43 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 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1109.6033537518 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0356776712 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.421355 0.000000 1.417386 2.298893 0.000000 1.430442 2.308240 2.307202 0.000000 2.017122 2.665850 3.174958 2.580354 0.000000 3.318701 4.174935 1.940713 3.847361 4.883382 0.000000 2.825880 2.145607 2.644740 4.084566 4.032186 3.895797 0.000000 4.259116 5.312522 3.138917 4.941991 5.135518 1.993869 4.877779 0.000000 2.707517 3.083388 3.030771 3.992267 2.269353 4.364864 3.013852 4.220273 0.000000 4.288299 4.894331 2.910710 5.127268 5.702200 1.530312 3.901969 2.008136 4.559386 0.000000 4.183858 4.245126 4.497103 5.474357 3.456959 5.690360 3.758446 5.315082 1.561722 5.574060 0.000000 3.407333 3.091494 3.233114 4.827114 3.981703 4.299642 1.528615 4.633978 2.191086 4.002105 2.485023 0.000000 3.379555 4.798103 3.212155 3.337551 3.557775 3.437930 5.609267 3.082577 4.127384 4.537902 5.517555 5.587957 0.000000 2.676918 3.971224 2.835254 3.144563 2.335119 3.677819 4.701388 3.271760 2.690313 4.510506 4.035196 4.441442 1.537945 0.000000 3.753923 4.998141 3.182261 3.269741 4.874901 2.785161 5.811542 3.482493 5.500248 4.234688 7.022765 6.298592 2.283203 3.472472 0.000000 2.730777 3.976243 2.759751 1.909124 3.672195 3.345447 5.266927 4.167400 4.805367 4.822499 6.356968 5.818821 2.156302 2.893624 1.532197 0.000000 4.844421 5.300905 3.949730 6.082481 5.459367 3.646761 3.927065 2.843669 3.498471 2.636881 3.828703 3.006849 5.166707 4.463560 5.941014 6.143327 0.000000 4.361159 4.851830 3.892638 5.648175 4.423356 4.217723 3.853656 3.338483 2.318769 3.696292 2.453495 2.622325 4.735424 3.666643 6.017520 5.900294 1.545670 0.000000 3.944846 5.181933 3.319132 4.543173 4.191533 3.035913 5.208092 1.645335 3.598043 3.458202 4.714718 4.781336 1.999402 1.998215 3.470270 3.760017 3.476650 3.204554 0.000000 4.535348 5.466497 3.709324 5.497628 4.894197 3.249333 4.820399 1.615698 3.471274 2.882016 4.201626 4.081159 3.611965 3.180564 4.750369 5.077161 1.963135 2.027529 1.677281 0.000000 5.587229 5.649060 4.459047 6.734295 6.841169 3.829365 3.810648 4.077421 5.117428 2.460477 5.544064 3.615718 6.645949 6.183085 6.604129 6.943010 2.500656 3.838123 5.302909 4.089931 0.000000 4.174731 4.150719 3.231050 5.420181 5.383024 3.254751 2.315178 3.742919 3.727697 2.365831 4.289776 2.156524 5.725012 5.052134 5.877721 5.907856 2.207975 3.018884 4.623027 3.648352 1.562277 0.000000 1.447723 2.383553 2.321610 2.381241 0.965167 3.966935 3.426590 4.224716 1.761773 4.739974 3.222697 3.367822 3.048599 1.799276 4.279783 3.274793 4.597750 3.702015 3.431454 4.051386 5.947044 4.529685 0.000000 4.179869 5.007325 2.797878 4.785905 5.600863 0.970417 4.422686 1.591544 4.793338 0.983564 5.974252 4.616777 3.894559 4.170722 3.368943 4.156153 3.302748 4.150620 3.054456 2.943596 3.439906 3.243532 4.655987 0.000000 3.545092 3.729739 3.645830 4.896761 3.226440 4.742927 3.095388 4.433628 0.985281 4.616059 0.965019 1.839266 4.879185 3.484010 6.227330 5.671287 3.042158 1.775482 3.991585 3.436881 4.732087 3.444431 2.739957 5.018133 0.000000 3.556586 3.035114 3.217287 4.898264 4.534403 4.166695 0.968465 4.850545 3.032399 3.821583 3.454844 0.979886 5.982981 5.002289 6.343510 5.930230 3.347252 3.361406 5.258537 4.568210 3.231516 1.780058 3.889461 4.502430 2.804031 0.000000 3.473098 4.829736 3.364561 3.758038 3.286957 3.712438 5.451881 2.968201 3.526796 4.548285 4.783385 5.172604 0.983213 0.983395 3.185301 2.979351 4.654549 4.024305 1.505963 3.039659 6.431334 5.485346 2.770208 4.062144 4.208348 5.702970 0.000000 3.527599 4.841287 3.318479 2.866190 4.320854 3.411776 5.933923 3.920529 5.275381 4.857043 6.800145 6.359765 1.826232 3.031518 0.966060 0.972217 6.240380 6.075210 3.493666 4.947391 7.144015 6.260496 3.874360 4.061522 6.092225 6.508098 2.791391 0.000000 4.917435 5.505420 4.200976 6.132007 5.182097 4.061783 4.395582 2.897125 3.209927 3.303995 3.428854 3.302571 4.866464 4.059108 5.999178 6.130985 0.981089 0.983405 3.078533 1.530531 3.480981 3.048673 4.387953 3.773068 2.747626 3.868712 4.207283 6.178352 0.000000 4.512415 5.622673 3.629333 5.238771 4.979087 2.900262 5.263162 1.017540 3.991988 2.887167 4.953156 4.764528 2.937704 2.947755 3.958150 4.482804 2.849496 2.984193 1.037041 1.031251 4.627570 4.218400 4.139995 2.600697 4.170546 5.169516 2.542213 4.196402 2.555305 0.000000 4.726661 4.921871 3.597923 5.889174 5.935708 3.074288 3.249855 3.275513 4.260244 1.808089 4.837378 3.000613 5.712709 5.218282 5.801683 6.075775 1.840832 3.085059 4.402496 3.275722 0.965023 0.986714 5.025558 2.774160 3.964894 2.755638 5.482441 6.282225 2.795408 3.804317 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4079,1.2857,-.143;1.0403,2.6079,-.5131;.6353,.3806,-.9131;2.7852,1.0972,-.48;1.7289,1.5427,1.8317;.0235,-1.228,-1.81;-1.0506,2.4179,-.9552;-.6931,-2.412,-.3746;-.5168,1.2242,1.7603;-1.5008,-1.3476,-1.8737;-1.6023,1.8171,2.7137;-1.8959,2.0188,.2543;2.071,-1.8674,.8767;1.3113,-.7431,1.6007;2.638,-2.0576,-1.3268;3.1286,-.773,-.6509;-2.9465,-.7986,.2621;-2.3177,-.2213,1.5507;.1152,-2.2457,1.0488;-1.5385,-1.9892,.9357;-3.6434,-.1509,-2.0505;-2.5551,.6955,-1.3157;1.1589,1.0165,1.2575;-.6813,-1.8915,-1.8786;-1.4883,1.3088,1.9014;-1.969,2.2569,-.6933;1.4165,-1.7208,1.5957;3.1643,-1.7421,-.5807;-2.7152,-1.0426,1.1838;-.764,-2.5946,.6239;-2.8647,-.2258,-1.4854; 0.5368325 0.4326220 0.3439411 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.71D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04361119220 -1013.04361119 1 1.009727125309e+03 -4.619127885134e+03 1.486778180188e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT140.700S Wed Mar 13 18:00:15 2024 -24.64409 -24.64336 -24.64042 -19.17131 -19.13240 -19.13225 -19.13188 -19.13185 -19.12739 -19.12654 -19.12432 -19.12363 -6.85500 -1.19751 -1.15466 -1.15171 -1.07652 -1.02944 -1.02664 -1.02328 -1.01713 -1.01423 -1.01161 -1.00379 -1.00106 -0.57789 -0.57026 -0.56183 -0.54758 -0.54291 -0.54142 -0.53596 -0.53387 -0.53130 -0.52646 -0.52001 -0.50050 -0.49589 -0.44495 -0.44041 -0.42949 -0.42500 -0.42134 -0.41297 -0.41171 -0.40591 -0.40076 -0.39684 -0.39003 -0.38343 -0.37777 -0.37083 -0.35918 -0.33511 -0.33315 -0.33229 -0.32965 -0.32837 -0.32624 -0.32370 -0.32135 -0.00695 0.01883 0.02285 0.02934 0.05909 0.07060 0.07378 0.08249 0.08418 0.10687 0.11392 0.11828 0.12780 0.13118 0.13256 0.13773 0.14390 0.15248 0.16458 0.16939 0.17085 0.17654 0.17701 0.18392 0.18674 0.19096 0.19934 0.20100 0.20832 0.21372 0.22046 0.22419 0.22660 0.23531 0.23789 0.24576 0.24750 0.25110 0.25866 0.26104 0.26404 0.27112 0.27318 0.27520 0.27700 0.28289 0.28532 0.28908 0.29488 0.29979 0.30607 0.31027 0.31533 0.31971 0.32115 0.33895 0.35301 0.35807 0.36511 0.37904 0.38992 0.41748 0.42420 0.43140 0.44880 0.45994 0.46575 0.46997 0.48366 0.49288 0.50527 0.51012 0.52082 0.52351 0.53517 0.54572 0.55467 0.55684 0.56923 0.57112 0.57640 0.58203 0.59416 0.60196 0.60870 0.62318 0.62890 0.63257 0.63405 0.65742 0.66565 0.67750 0.68951 0.69602 0.71576 0.78151 0.93774 0.95434 0.95802 0.96939 0.97248 0.97678 0.98223 0.98647 0.99211 0.99654 1.00420 1.01835 1.02212 1.03620 1.04802 1.06186 1.06824 1.07296 1.07714 1.08603 1.09689 1.10165 1.10388 1.11189 1.11286 1.14214 1.16236 1.18895 1.20851 1.22121 1.23480 1.24231 1.25984 1.28577 1.29203 1.29988 1.31068 1.31704 1.33383 1.34175 1.35469 1.36321 1.37128 1.38121 1.38948 1.39856 1.40332 1.41411 1.42064 1.42711 1.43622 1.44220 1.44787 1.45216 1.46892 1.48822 1.49319 1.51451 1.52106 1.53987 1.54030 1.55259 1.56710 1.57589 1.59091 1.60679 1.61678 1.64112 1.64479 1.66344 1.66927 1.68575 1.69175 1.69930 1.71238 1.71945 1.73974 1.75296 1.77598 1.78308 1.79082 1.82139 1.83174 1.85290 1.87343 1.93798 2.02578 2.04065 2.04459 2.05252 2.09522 2.10897 2.16389 2.17931 2.19505 2.21666 2.22893 2.24378 2.26968 2.29059 2.32044 2.33422 2.34206 2.35680 2.38476 2.39772 2.44176 2.47241 2.49066 2.51383 2.56262 2.57549 2.61759 2.65240 2.69446 2.70389 2.71059 2.72436 2.74436 2.75112 2.75975 2.76674 2.79197 2.83863 2.83989 2.86275 2.88319 2.96885 3.07649 3.07765 3.09023 3.10192 3.11075 3.11496 3.11879 3.12611 3.13832 3.14363 3.15431 3.15864 3.16717 3.17033 3.18335 3.18755 3.23454 3.28248 3.30638 3.31700 3.31946 3.33101 3.34217 3.35429 3.36014 3.36515 3.49241 3.52898 3.65419 3.66706 3.69016 3.70106 3.72469 3.73811 3.75808 3.78372 3.80705 3.81593 3.82487 3.84766 3.85584 3.87766 3.88549 3.89542 3.89895 3.90424 3.90974 3.92075 3.92834 3.93967 3.94910 3.95606 3.96472 3.97165 4.09964 4.21964 4.24128 4.36860 4.65000 4.71384 4.98305 4.99567 5.01559 5.02539 5.02672 5.03474 5.04139 5.14991 5.23086 5.34928 5.37503 5.41193 5.42819 5.43558 5.45807 5.47492 5.48680 5.57648 5.62473 5.63666 5.66579 5.67440 5.67695 5.68740 5.72764 5.74251 5.75586 6.33709 6.35049 6.38692 6.42463 6.43464 6.48646 6.52091 6.61893 6.68176 14.56850 49.89307 49.89540 49.91491 49.92218 49.93222 49.93818 49.94488 49.96794 49.98526 66.83010 66.85110 66.86773 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.937327 -0.456600 -0.467647 -0.446180 0.337018 0.309080 0.308600 0.442634 0.387620 0.379646 0.353211 0.365284 0.411089 0.388289 0.306500 0.309436 0.358564 0.392576 0.525807 0.473861 0.357717 0.395135 -0.756400 -0.633121 -0.745286 -0.667667 -0.799851 -0.630458 -0.704425 -0.668220 -0.763538 -0.00000 -4.3335 0.2818 2.0841 4.8169 -92.1938 -99.2533 -73.2284 -0.7566 6.6621 17.2370 -3.9686 -11.0281 14.9967 -0.7566 6.6621 17.2370 -76.2115 1.2294 16.0036 2.9247 14.7356 -30.8048 -12.7133 43.9278 19.3637 3.7715 -2044.6165 -1590.6476 -711.0540 81.3448 188.7814 17.1257 78.2852 -10.2483 76.4804 -666.7021 -370.4200 -363.7738 92.8129 -28.3926 -22.5594 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES16 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF43 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0436112 RMSD=1.350e-09 Dipole=-0.1302927,0.1475271,-1.8848596 Quadrupole=14.6347083,-12.6231552,-2.0115531,-6.5693257,-5.7062596,4.970513 PG=C01 [X(B1F3H18O9)] 0 0.7409665238 -1.3343429341 1.0814711049 0 0.4398713098 -2.6826947987 0.7474950012 0 -0.4366820611 -0.5638930057 0.9125511441 0 1.1095366508 -1.2910094325 2.4629347404 0 2.6267827446 -1.2037219523 0.3776119795 0 -1.7481341186 0.8604018092 1.0461301929 0 -1.0059465548 -2.4754876768 -0.8242256573 0 -1.054827791 2.3462246857 -0.0884048025 0 1.4015308999 -0.7877443376 -1.4867060441 0 -2.57830927 1.0452021143 -0.2260779029 0 1.7654563004 -1.1174487673 -2.9692133153 0 -0.4522200405 -1.795982428 -2.0765528635 0 1.4703214345 1.9200834569 1.6274926284 0 1.8796301821 1.0071237144 0.4594835652 0 -0.1594722376 1.6308710864 3.20011586 0 0.8543340117 0.4852246389 3.1145631896 0 -1.3895068662 1.0164150229 -2.5795993806 0 0.1108020229 0.6789717295 -2.7354869345 0 0.5884462201 2.428393947 -0.0934151028 0 -0.2919685476 2.2423236221 -1.5088726672 0 -3.6155335672 -0.0473107968 -2.1714640366 0 -2.3198425598 -0.7842653842 -1.7037108189 0 1.7738703136 -0.7749863545 0.2352247877 0 -2.2564903142 1.5327197017 0.5652236457 0 1.0518430258 -0.7905265506 -2.4078411393 0 -1.2628978281 -2.216454426 -1.7213330238 0 1.7813652024 1.9567063621 0.6954954239 0 0.7870852858 1.445160911 3.2531495497 0 -0.5233248413 1.4290081215 -2.7846151217 0 -0.2640894013 2.7303370235 -0.6008285206 0 -2.7566891291 0.098906898 -1.7564024815 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.741,-1.3343,1.0815;.4399,-2.6827,.7475;-.4367,-.5639,.9126;1.1095,-1.291,2.4629;2.6268,-1.2037,.3776;-1.7481,.8604,1.0461;-1.0059,-2.4755,-.8242;-1.0548,2.3462,-.0884;1.4015,-.7877,-1.4867;-2.5783,1.0452,-.2261;1.7655,-1.1174,-2.9692;-.4522,-1.796,-2.0766;1.4703,1.9201,1.6275;1.8796,1.0071,.4595;-.1595,1.6309,3.2001;.8543,.4852,3.1146;-1.3895,1.0164,-2.5796;.1108,.679,-2.7355;.5884,2.4284,-.0934;-.292,2.2423,-1.5089;-3.6155,-.0473,-2.1715;-2.3198,-.7843,-1.7037;1.7739,-.775,.2352;-2.2565,1.5327,.5652;1.0518,-.7905,-2.4078;-1.2629,-2.2165,-1.7213;1.7814,1.9567,.6955;.7871,1.4452,3.2532;-.5233,1.429,-2.7846;-.2641,2.7303,-.6008;-2.7567,.0989,-1.7564; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF43 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 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1109.6033537518 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0356776712 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.421355 0.000000 1.417386 2.298893 0.000000 1.430442 2.308240 2.307202 0.000000 2.017122 2.665850 3.174958 2.580354 0.000000 3.318701 4.174935 1.940713 3.847361 4.883382 0.000000 2.825880 2.145607 2.644740 4.084566 4.032186 3.895797 0.000000 4.259116 5.312522 3.138917 4.941991 5.135518 1.993869 4.877779 0.000000 2.707517 3.083388 3.030771 3.992267 2.269353 4.364864 3.013852 4.220273 0.000000 4.288299 4.894331 2.910710 5.127268 5.702200 1.530312 3.901969 2.008136 4.559386 0.000000 4.183858 4.245126 4.497103 5.474357 3.456959 5.690360 3.758446 5.315082 1.561722 5.574060 0.000000 3.407333 3.091494 3.233114 4.827114 3.981703 4.299642 1.528615 4.633978 2.191086 4.002105 2.485023 0.000000 3.379555 4.798103 3.212155 3.337551 3.557775 3.437930 5.609267 3.082577 4.127384 4.537902 5.517555 5.587957 0.000000 2.676918 3.971224 2.835254 3.144563 2.335119 3.677819 4.701388 3.271760 2.690313 4.510506 4.035196 4.441442 1.537945 0.000000 3.753923 4.998141 3.182261 3.269741 4.874901 2.785161 5.811542 3.482493 5.500248 4.234688 7.022765 6.298592 2.283203 3.472472 0.000000 2.730777 3.976243 2.759751 1.909124 3.672195 3.345447 5.266927 4.167400 4.805367 4.822499 6.356968 5.818821 2.156302 2.893624 1.532197 0.000000 4.844421 5.300905 3.949730 6.082481 5.459367 3.646761 3.927065 2.843669 3.498471 2.636881 3.828703 3.006849 5.166707 4.463560 5.941014 6.143327 0.000000 4.361159 4.851830 3.892638 5.648175 4.423356 4.217723 3.853656 3.338483 2.318769 3.696292 2.453495 2.622325 4.735424 3.666643 6.017520 5.900294 1.545670 0.000000 3.944846 5.181933 3.319132 4.543173 4.191533 3.035913 5.208092 1.645335 3.598043 3.458202 4.714718 4.781336 1.999402 1.998215 3.470270 3.760017 3.476650 3.204554 0.000000 4.535348 5.466497 3.709324 5.497628 4.894197 3.249333 4.820399 1.615698 3.471274 2.882016 4.201626 4.081159 3.611965 3.180564 4.750369 5.077161 1.963135 2.027529 1.677281 0.000000 5.587229 5.649060 4.459047 6.734295 6.841169 3.829365 3.810648 4.077421 5.117428 2.460477 5.544064 3.615718 6.645949 6.183085 6.604129 6.943010 2.500656 3.838123 5.302909 4.089931 0.000000 4.174731 4.150719 3.231050 5.420181 5.383024 3.254751 2.315178 3.742919 3.727697 2.365831 4.289776 2.156524 5.725012 5.052134 5.877721 5.907856 2.207975 3.018884 4.623027 3.648352 1.562277 0.000000 1.447723 2.383553 2.321610 2.381241 0.965167 3.966935 3.426590 4.224716 1.761773 4.739974 3.222697 3.367822 3.048599 1.799276 4.279783 3.274793 4.597750 3.702015 3.431454 4.051386 5.947044 4.529685 0.000000 4.179869 5.007325 2.797878 4.785905 5.600863 0.970417 4.422686 1.591544 4.793338 0.983564 5.974252 4.616777 3.894559 4.170722 3.368943 4.156153 3.302748 4.150620 3.054456 2.943596 3.439906 3.243532 4.655987 0.000000 3.545092 3.729739 3.645830 4.896761 3.226440 4.742927 3.095388 4.433628 0.985281 4.616059 0.965019 1.839266 4.879185 3.484010 6.227330 5.671287 3.042158 1.775482 3.991585 3.436881 4.732087 3.444431 2.739957 5.018133 0.000000 3.556586 3.035114 3.217287 4.898264 4.534403 4.166695 0.968465 4.850545 3.032399 3.821583 3.454844 0.979886 5.982981 5.002289 6.343510 5.930230 3.347252 3.361406 5.258537 4.568210 3.231516 1.780058 3.889461 4.502430 2.804031 0.000000 3.473098 4.829736 3.364561 3.758038 3.286957 3.712438 5.451881 2.968201 3.526796 4.548285 4.783385 5.172604 0.983213 0.983395 3.185301 2.979351 4.654549 4.024305 1.505963 3.039659 6.431334 5.485346 2.770208 4.062144 4.208348 5.702970 0.000000 3.527599 4.841287 3.318479 2.866190 4.320854 3.411776 5.933923 3.920529 5.275381 4.857043 6.800145 6.359765 1.826232 3.031518 0.966060 0.972217 6.240380 6.075210 3.493666 4.947391 7.144015 6.260496 3.874360 4.061522 6.092225 6.508098 2.791391 0.000000 4.917435 5.505420 4.200976 6.132007 5.182097 4.061783 4.395582 2.897125 3.209927 3.303995 3.428854 3.302571 4.866464 4.059108 5.999178 6.130985 0.981089 0.983405 3.078533 1.530531 3.480981 3.048673 4.387953 3.773068 2.747626 3.868712 4.207283 6.178352 0.000000 4.512415 5.622673 3.629333 5.238771 4.979087 2.900262 5.263162 1.017540 3.991988 2.887167 4.953156 4.764528 2.937704 2.947755 3.958150 4.482804 2.849496 2.984193 1.037041 1.031251 4.627570 4.218400 4.139995 2.600697 4.170546 5.169516 2.542213 4.196402 2.555305 0.000000 4.726661 4.921871 3.597923 5.889174 5.935708 3.074288 3.249855 3.275513 4.260244 1.808089 4.837378 3.000613 5.712709 5.218282 5.801683 6.075775 1.840832 3.085059 4.402496 3.275722 0.965023 0.986714 5.025558 2.774160 3.964894 2.755638 5.482441 6.282225 2.795408 3.804317 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4079,1.2857,-.143;1.0403,2.6079,-.5131;.6353,.3806,-.9131;2.7852,1.0972,-.48;1.7289,1.5427,1.8317;.0235,-1.228,-1.81;-1.0506,2.4179,-.9552;-.6931,-2.412,-.3746;-.5168,1.2242,1.7603;-1.5008,-1.3476,-1.8737;-1.6023,1.8171,2.7137;-1.8959,2.0188,.2543;2.071,-1.8674,.8767;1.3113,-.7431,1.6007;2.638,-2.0576,-1.3268;3.1286,-.773,-.6509;-2.9465,-.7986,.2621;-2.3177,-.2213,1.5507;.1152,-2.2457,1.0488;-1.5385,-1.9892,.9357;-3.6434,-.1509,-2.0505;-2.5551,.6955,-1.3157;1.1589,1.0165,1.2575;-.6813,-1.8915,-1.8786;-1.4883,1.3088,1.9014;-1.969,2.2569,-.6933;1.4165,-1.7208,1.5957;3.1643,-1.7421,-.5807;-2.7152,-1.0426,1.1838;-.764,-2.5946,.6239;-2.8647,-.2258,-1.4854; 0.5368325 0.4326220 0.3439411 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.71D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04361119220 -1013.04361119 1 1.009727125309e+03 -4.619127885134e+03 1.486778180188e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT4349.100S Wed Mar 13 18:10:48 2024 -24.64409 -24.64336 -24.64042 -19.17131 -19.13240 -19.13225 -19.13188 -19.13185 -19.12739 -19.12654 -19.12432 -19.12363 -6.85500 -1.19751 -1.15466 -1.15171 -1.07652 -1.02944 -1.02664 -1.02328 -1.01713 -1.01423 -1.01161 -1.00379 -1.00106 -0.57789 -0.57026 -0.56183 -0.54758 -0.54291 -0.54142 -0.53596 -0.53387 -0.53130 -0.52646 -0.52001 -0.50050 -0.49589 -0.44495 -0.44041 -0.42949 -0.42500 -0.42134 -0.41297 -0.41171 -0.40591 -0.40076 -0.39684 -0.39003 -0.38343 -0.37777 -0.37083 -0.35918 -0.33511 -0.33315 -0.33229 -0.32965 -0.32837 -0.32624 -0.32370 -0.32135 -0.00695 0.01883 0.02285 0.02934 0.05909 0.07060 0.07378 0.08249 0.08418 0.10687 0.11392 0.11828 0.12780 0.13118 0.13256 0.13773 0.14390 0.15248 0.16458 0.16939 0.17085 0.17654 0.17701 0.18392 0.18674 0.19096 0.19934 0.20100 0.20832 0.21372 0.22046 0.22419 0.22660 0.23531 0.23789 0.24576 0.24750 0.25110 0.25866 0.26104 0.26404 0.27112 0.27318 0.27520 0.27700 0.28289 0.28532 0.28908 0.29488 0.29979 0.30607 0.31027 0.31533 0.31971 0.32115 0.33895 0.35301 0.35807 0.36511 0.37904 0.38992 0.41748 0.42420 0.43140 0.44880 0.45994 0.46575 0.46997 0.48366 0.49288 0.50527 0.51012 0.52082 0.52351 0.53517 0.54572 0.55467 0.55684 0.56923 0.57112 0.57640 0.58203 0.59416 0.60196 0.60870 0.62318 0.62890 0.63257 0.63405 0.65742 0.66565 0.67750 0.68951 0.69602 0.71576 0.78151 0.93774 0.95434 0.95802 0.96939 0.97248 0.97678 0.98223 0.98647 0.99211 0.99654 1.00420 1.01835 1.02212 1.03620 1.04802 1.06186 1.06824 1.07296 1.07714 1.08603 1.09689 1.10165 1.10388 1.11189 1.11286 1.14214 1.16236 1.18895 1.20851 1.22121 1.23480 1.24231 1.25984 1.28577 1.29203 1.29988 1.31068 1.31704 1.33383 1.34175 1.35469 1.36321 1.37128 1.38121 1.38948 1.39856 1.40332 1.41411 1.42064 1.42711 1.43622 1.44220 1.44787 1.45216 1.46892 1.48822 1.49319 1.51451 1.52106 1.53987 1.54030 1.55259 1.56710 1.57589 1.59091 1.60679 1.61678 1.64112 1.64479 1.66344 1.66927 1.68575 1.69175 1.69930 1.71238 1.71945 1.73974 1.75296 1.77598 1.78308 1.79082 1.82139 1.83174 1.85290 1.87343 1.93798 2.02578 2.04065 2.04459 2.05252 2.09522 2.10897 2.16389 2.17931 2.19505 2.21666 2.22893 2.24378 2.26968 2.29059 2.32044 2.33422 2.34206 2.35680 2.38476 2.39772 2.44176 2.47241 2.49066 2.51383 2.56262 2.57549 2.61759 2.65240 2.69446 2.70389 2.71059 2.72436 2.74436 2.75112 2.75975 2.76674 2.79197 2.83863 2.83989 2.86275 2.88319 2.96885 3.07649 3.07765 3.09023 3.10192 3.11075 3.11496 3.11879 3.12611 3.13832 3.14363 3.15431 3.15864 3.16717 3.17033 3.18335 3.18755 3.23454 3.28248 3.30638 3.31700 3.31946 3.33101 3.34217 3.35429 3.36014 3.36515 3.49241 3.52898 3.65419 3.66706 3.69016 3.70106 3.72469 3.73811 3.75808 3.78372 3.80705 3.81593 3.82487 3.84766 3.85584 3.87766 3.88549 3.89542 3.89895 3.90424 3.90974 3.92075 3.92834 3.93967 3.94910 3.95606 3.96472 3.97165 4.09964 4.21964 4.24128 4.36860 4.65000 4.71384 4.98305 4.99567 5.01559 5.02539 5.02672 5.03474 5.04139 5.14991 5.23086 5.34928 5.37503 5.41193 5.42819 5.43558 5.45807 5.47492 5.48680 5.57648 5.62473 5.63666 5.66579 5.67440 5.67695 5.68740 5.72764 5.74251 5.75586 6.33709 6.35049 6.38692 6.42463 6.43464 6.48646 6.52091 6.61893 6.68176 14.56850 49.89307 49.89540 49.91491 49.92218 49.93222 49.93818 49.94488 49.96794 49.98526 66.83010 66.85110 66.86773 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.937327 -0.456600 -0.467647 -0.446180 0.337018 0.309080 0.308600 0.442634 0.387620 0.379646 0.353211 0.365284 0.411089 0.388289 0.306500 0.309436 0.358564 0.392576 0.525807 0.473861 0.357717 0.395135 -0.756400 -0.633121 -0.745286 -0.667667 -0.799851 -0.630458 -0.704425 -0.668220 -0.763538 -0.00000 -4.3335 0.2818 2.0841 4.8169 -92.1938 -99.2533 -73.2284 -0.7566 6.6621 17.2370 -3.9686 -11.0281 14.9967 -0.7566 6.6621 17.2370 -76.2115 1.2294 16.0036 2.9247 14.7356 -30.8048 -12.7133 43.9278 19.3637 3.7715 -2044.6165 -1590.6476 -711.0540 81.3448 188.7814 17.1257 78.2852 -10.2483 76.4804 -666.7021 -370.4200 -363.7738 92.8129 -28.3926 -22.5594 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES16 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/CONF43 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0436112 RMSD=1.350e-09 Dipole=-0.1302927,0.1475271,-1.8848596 Quadrupole=14.6347083,-12.6231552,-2.0115531,-6.5693257,-5.7062596,4.970513 PG=C01 [X(B1F3H18O9)] 0 0.7409665238 -1.3343429341 1.0814711049 0 0.4398713098 -2.6826947987 0.7474950012 0 -0.4366820611 -0.5638930057 0.9125511441 0 1.1095366508 -1.2910094325 2.4629347404 0 2.6267827446 -1.2037219523 0.3776119795 0 -1.7481341186 0.8604018092 1.0461301929 0 -1.0059465548 -2.4754876768 -0.8242256573 0 -1.054827791 2.3462246857 -0.0884048025 0 1.4015308999 -0.7877443376 -1.4867060441 0 -2.57830927 1.0452021143 -0.2260779029 0 1.7654563004 -1.1174487673 -2.9692133153 0 -0.4522200405 -1.795982428 -2.0765528635 0 1.4703214345 1.9200834569 1.6274926284 0 1.8796301821 1.0071237144 0.4594835652 0 -0.1594722376 1.6308710864 3.20011586 0 0.8543340117 0.4852246389 3.1145631896 0 -1.3895068662 1.0164150229 -2.5795993806 0 0.1108020229 0.6789717295 -2.7354869345 0 0.5884462201 2.428393947 -0.0934151028 0 -0.2919685476 2.2423236221 -1.5088726672 0 -3.6155335672 -0.0473107968 -2.1714640366 0 -2.3198425598 -0.7842653842 -1.7037108189 0 1.7738703136 -0.7749863545 0.2352247877 0 -2.2564903142 1.5327197017 0.5652236457 0 1.0518430258 -0.7905265506 -2.4078411393 0 -1.2628978281 -2.216454426 -1.7213330238 0 1.7813652024 1.9567063621 0.6954954239 0 0.7870852858 1.445160911 3.2531495497 0 -0.5233248413 1.4290081215 -2.7846151217 0 -0.2640894013 2.7303370235 -0.6008285206 0 -2.7566891291 0.098906898 -1.7564024815 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.741,-1.3343,1.0815;.4399,-2.6827,.7475;-.4367,-.5639,.9126;1.1095,-1.291,2.4629;2.6268,-1.2037,.3776;-1.7481,.8604,1.0461;-1.0059,-2.4755,-.8242;-1.0548,2.3462,-.0884;1.4015,-.7877,-1.4867;-2.5783,1.0452,-.2261;1.7655,-1.1174,-2.9692;-.4522,-1.796,-2.0766;1.4703,1.9201,1.6275;1.8796,1.0071,.4595;-.1595,1.6309,3.2001;.8543,.4852,3.1146;-1.3895,1.0164,-2.5796;.1108,.679,-2.7355;.5884,2.4284,-.0934;-.292,2.2423,-1.5089;-3.6155,-.0473,-2.1715;-2.3198,-.7843,-1.7037;1.7739,-.775,.2352;-2.2565,1.5327,.5652;1.0518,-.7905,-2.4078;-1.2629,-2.2165,-1.7213;1.7814,1.9567,.6955;.7871,1.4452,3.2532;-.5233,1.429,-2.7846;-.2641,2.7303,-.6008;-2.7567,.0989,-1.7564; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/C #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 9-agua-BF3/ CONF43 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 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1109.6033537518 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0356776712 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.421355 0.000000 1.417386 2.298893 0.000000 1.430442 2.308240 2.307202 0.000000 2.017122 2.665850 3.174958 2.580354 0.000000 3.318701 4.174935 1.940713 3.847361 4.883382 0.000000 2.825880 2.145607 2.644740 4.084566 4.032186 3.895797 0.000000 4.259116 5.312522 3.138917 4.941991 5.135518 1.993869 4.877779 0.000000 2.707517 3.083388 3.030771 3.992267 2.269353 4.364864 3.013852 4.220273 0.000000 4.288299 4.894331 2.910710 5.127268 5.702200 1.530312 3.901969 2.008136 4.559386 0.000000 4.183858 4.245126 4.497103 5.474357 3.456959 5.690360 3.758446 5.315082 1.561722 5.574060 0.000000 3.407333 3.091494 3.233114 4.827114 3.981703 4.299642 1.528615 4.633978 2.191086 4.002105 2.485023 0.000000 3.379555 4.798103 3.212155 3.337551 3.557775 3.437930 5.609267 3.082577 4.127384 4.537902 5.517555 5.587957 0.000000 2.676918 3.971224 2.835254 3.144563 2.335119 3.677819 4.701388 3.271760 2.690313 4.510506 4.035196 4.441442 1.537945 0.000000 3.753923 4.998141 3.182261 3.269741 4.874901 2.785161 5.811542 3.482493 5.500248 4.234688 7.022765 6.298592 2.283203 3.472472 0.000000 2.730777 3.976243 2.759751 1.909124 3.672195 3.345447 5.266927 4.167400 4.805367 4.822499 6.356968 5.818821 2.156302 2.893624 1.532197 0.000000 4.844421 5.300905 3.949730 6.082481 5.459367 3.646761 3.927065 2.843669 3.498471 2.636881 3.828703 3.006849 5.166707 4.463560 5.941014 6.143327 0.000000 4.361159 4.851830 3.892638 5.648175 4.423356 4.217723 3.853656 3.338483 2.318769 3.696292 2.453495 2.622325 4.735424 3.666643 6.017520 5.900294 1.545670 0.000000 3.944846 5.181933 3.319132 4.543173 4.191533 3.035913 5.208092 1.645335 3.598043 3.458202 4.714718 4.781336 1.999402 1.998215 3.470270 3.760017 3.476650 3.204554 0.000000 4.535348 5.466497 3.709324 5.497628 4.894197 3.249333 4.820399 1.615698 3.471274 2.882016 4.201626 4.081159 3.611965 3.180564 4.750369 5.077161 1.963135 2.027529 1.677281 0.000000 5.587229 5.649060 4.459047 6.734295 6.841169 3.829365 3.810648 4.077421 5.117428 2.460477 5.544064 3.615718 6.645949 6.183085 6.604129 6.943010 2.500656 3.838123 5.302909 4.089931 0.000000 4.174731 4.150719 3.231050 5.420181 5.383024 3.254751 2.315178 3.742919 3.727697 2.365831 4.289776 2.156524 5.725012 5.052134 5.877721 5.907856 2.207975 3.018884 4.623027 3.648352 1.562277 0.000000 1.447723 2.383553 2.321610 2.381241 0.965167 3.966935 3.426590 4.224716 1.761773 4.739974 3.222697 3.367822 3.048599 1.799276 4.279783 3.274793 4.597750 3.702015 3.431454 4.051386 5.947044 4.529685 0.000000 4.179869 5.007325 2.797878 4.785905 5.600863 0.970417 4.422686 1.591544 4.793338 0.983564 5.974252 4.616777 3.894559 4.170722 3.368943 4.156153 3.302748 4.150620 3.054456 2.943596 3.439906 3.243532 4.655987 0.000000 3.545092 3.729739 3.645830 4.896761 3.226440 4.742927 3.095388 4.433628 0.985281 4.616059 0.965019 1.839266 4.879185 3.484010 6.227330 5.671287 3.042158 1.775482 3.991585 3.436881 4.732087 3.444431 2.739957 5.018133 0.000000 3.556586 3.035114 3.217287 4.898264 4.534403 4.166695 0.968465 4.850545 3.032399 3.821583 3.454844 0.979886 5.982981 5.002289 6.343510 5.930230 3.347252 3.361406 5.258537 4.568210 3.231516 1.780058 3.889461 4.502430 2.804031 0.000000 3.473098 4.829736 3.364561 3.758038 3.286957 3.712438 5.451881 2.968201 3.526796 4.548285 4.783385 5.172604 0.983213 0.983395 3.185301 2.979351 4.654549 4.024305 1.505963 3.039659 6.431334 5.485346 2.770208 4.062144 4.208348 5.702970 0.000000 3.527599 4.841287 3.318479 2.866190 4.320854 3.411776 5.933923 3.920529 5.275381 4.857043 6.800145 6.359765 1.826232 3.031518 0.966060 0.972217 6.240380 6.075210 3.493666 4.947391 7.144015 6.260496 3.874360 4.061522 6.092225 6.508098 2.791391 0.000000 4.917435 5.505420 4.200976 6.132007 5.182097 4.061783 4.395582 2.897125 3.209927 3.303995 3.428854 3.302571 4.866464 4.059108 5.999178 6.130985 0.981089 0.983405 3.078533 1.530531 3.480981 3.048673 4.387953 3.773068 2.747626 3.868712 4.207283 6.178352 0.000000 4.512415 5.622673 3.629333 5.238771 4.979087 2.900262 5.263162 1.017540 3.991988 2.887167 4.953156 4.764528 2.937704 2.947755 3.958150 4.482804 2.849496 2.984193 1.037041 1.031251 4.627570 4.218400 4.139995 2.600697 4.170546 5.169516 2.542213 4.196402 2.555305 0.000000 4.726661 4.921871 3.597923 5.889174 5.935708 3.074288 3.249855 3.275513 4.260244 1.808089 4.837378 3.000613 5.712709 5.218282 5.801683 6.075775 1.840832 3.085059 4.402496 3.275722 0.965023 0.986714 5.025558 2.774160 3.964894 2.755638 5.482441 6.282225 2.795408 3.804317 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4079,1.2857,-.143;1.0403,2.6079,-.5131;.6353,.3806,-.9131;2.7852,1.0972,-.48;1.7289,1.5427,1.8317;.0235,-1.228,-1.81;-1.0506,2.4179,-.9552;-.6931,-2.412,-.3746;-.5168,1.2242,1.7603;-1.5008,-1.3476,-1.8737;-1.6023,1.8171,2.7137;-1.8959,2.0188,.2543;2.071,-1.8674,.8767;1.3113,-.7431,1.6007;2.638,-2.0576,-1.3268;3.1286,-.773,-.6509;-2.9465,-.7986,.2621;-2.3177,-.2213,1.5507;.1152,-2.2457,1.0488;-1.5385,-1.9892,.9357;-3.6434,-.1509,-2.0505;-2.5551,.6955,-1.3157;1.1589,1.0165,1.2575;-.6813,-1.8915,-1.8786;-1.4883,1.3088,1.9014;-1.969,2.2569,-.6933;1.4165,-1.7208,1.5957;3.1643,-1.7421,-.5807;-2.7152,-1.0426,1.1838;-.764,-2.5946,.6239;-2.8647,-.2258,-1.4854; 0.5368325 0.4326220 0.3439411 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 3.36D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 736 736 736 736 736 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.05046604497 -1013.08887709159 -0.038411046618 -1013.08904719303 -0.000170101440 -1013.08920528372 -0.000158090691 -1013.08921402014 -0.000008736416 -1013.08921495880 -0.000000938667 -1013.08921498185 -0.000000023042 -1013.08921499273 -0.000000010887 -1013.08921499283 -0.000000000097 -1013.08921499 9 1.009597485549e+03 -4.619512004612e+03 1.487246335625e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT3207.800S Wed Mar 13 18:17:31 2024 -24.64213 -24.64144 -24.63847 -19.17068 -19.13208 -19.13185 -19.13165 -19.13152 -19.12708 -19.12648 -19.12340 -19.12232 -6.84477 -1.19367 -1.15162 -1.14866 -1.07539 -1.02846 -1.02533 -1.02211 -1.01581 -1.01303 -1.01036 -1.00219 -0.99962 -0.57459 -0.56904 -0.56074 -0.54612 -0.54184 -0.53988 -0.53457 -0.53251 -0.53017 -0.52522 -0.51755 -0.49757 -0.49299 -0.44470 -0.43952 -0.42898 -0.42450 -0.42079 -0.41246 -0.41123 -0.40541 -0.40036 -0.39669 -0.38928 -0.38265 -0.37746 -0.36994 -0.35811 -0.33523 -0.33334 -0.33233 -0.32983 -0.32849 -0.32638 -0.32386 -0.32077 -0.00733 0.01808 0.02193 0.02875 0.05720 0.06837 0.07258 0.08031 0.08264 0.10535 0.11188 0.11683 0.12575 0.12847 0.13106 0.13591 0.14120 0.15038 0.16215 0.16657 0.16755 0.17261 0.17390 0.18017 0.18263 0.18771 0.19310 0.19709 0.20382 0.21043 0.21634 0.21965 0.21983 0.22828 0.23374 0.23942 0.24153 0.24872 0.25204 0.25432 0.25604 0.26136 0.26825 0.27021 0.27351 0.27429 0.27956 0.28098 0.28458 0.29462 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1.26475 1.27408 1.28272 1.28990 1.29329 1.29834 1.31212 1.32082 1.33428 1.33809 1.34316 1.35217 1.36183 1.36914 1.37389 1.38430 1.38680 1.39921 1.40026 1.40961 1.42203 1.42618 1.43332 1.44128 1.44526 1.46120 1.47563 1.47760 1.48513 1.49730 1.50431 1.51921 1.52978 1.53826 1.55058 1.56264 1.56689 1.57596 1.57983 1.58743 1.59192 1.60697 1.61497 1.62430 1.62571 1.64850 1.66417 1.67920 1.68347 1.68951 1.69913 1.72119 1.72470 1.73648 1.76645 1.77235 1.77920 1.78575 1.80690 1.81397 1.85126 1.86462 1.88221 1.89085 1.90738 1.92037 1.94194 1.95868 1.96365 1.99180 1.99954 2.02369 2.04304 2.05818 2.09190 2.10515 2.12460 2.13263 2.14485 2.17000 2.19201 2.23503 2.24141 2.25024 2.26156 2.27033 2.29476 2.30623 2.33139 2.34788 2.35982 2.41228 2.43374 2.54874 2.58215 2.60599 2.68561 2.71751 2.72145 2.72498 2.74095 2.74632 2.76392 2.77198 2.79275 2.80728 2.81936 2.82883 2.83535 2.86154 2.86517 2.89276 2.93205 2.94924 2.98952 3.01270 3.04564 3.04900 3.09999 3.12991 3.13681 3.15673 3.18884 3.21038 3.22316 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14.43878 14.44690 14.45315 14.45781 14.46170 14.47324 14.47536 14.47649 14.49327 14.50124 14.51034 14.51995 14.53511 14.60412 14.67142 14.67183 14.67432 14.67965 14.68271 14.69082 14.69454 14.69847 14.83898 14.89974 14.99275 15.05928 15.06449 15.06556 15.07063 15.08208 15.08732 15.09343 16.04190 19.33630 19.36472 19.37376 19.37974 19.40154 19.40963 19.42522 19.42574 19.45045 19.48122 19.50572 19.53116 19.60456 19.62174 19.72352 50.01432 50.02404 50.03258 50.05339 50.06098 50.07393 50.08668 50.09652 50.19331 67.00087 67.06262 67.08985 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.130318 -0.491915 -0.387613 -0.471385 0.306433 0.346062 0.298662 0.536343 0.490975 0.418522 0.322114 0.395746 0.441927 0.469587 0.289418 0.342388 0.399323 0.433033 0.652000 0.585525 0.319001 0.443218 -1.004400 -0.768717 -0.775107 -0.709727 -0.930302 -0.656774 -0.846460 -0.834176 -0.744017 -0.00000 -4.4176 -0.0765 2.1381 4.9084 -90.8003 -97.5454 -72.7040 -0.8674 6.6611 16.7171 -3.7837 -10.5288 14.3126 -0.8674 6.6611 16.7171 -75.3348 -2.2060 16.3003 2.4188 12.8604 -29.4519 -13.3897 42.0518 18.9269 3.6938 -2021.5750 -1572.0928 -708.3144 76.5844 186.3829 15.3360 75.1254 -9.8028 75.0769 -655.1913 -367.9829 -358.2931 89.1979 -27.0738 -21.7725 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES16 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF43water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.089215 RMSD=7.369e-09 Dipole=-0.1496507,0.2914438,-1.9031281 Quadrupole=14.1936329,-12.144277,-2.0493559,-6.3630225,-5.3765385,4.9657727 PG=C01 [X(B1F3H18O9)] 0 0.7409665238 -1.3343429341 1.0814711049 0 0.4398713098 -2.6826947987 0.7474950012 0 -0.4366820611 -0.5638930057 0.9125511441 0 1.1095366508 -1.2910094325 2.4629347404 0 2.6267827446 -1.2037219523 0.3776119795 0 -1.7481341186 0.8604018092 1.0461301929 0 -1.0059465548 -2.4754876768 -0.8242256573 0 -1.054827791 2.3462246857 -0.0884048025 0 1.4015308999 -0.7877443376 -1.4867060441 0 -2.57830927 1.0452021143 -0.2260779029 0 1.7654563004 -1.1174487673 -2.9692133153 0 -0.4522200405 -1.795982428 -2.0765528635 0 1.4703214345 1.9200834569 1.6274926284 0 1.8796301821 1.0071237144 0.4594835652 0 -0.1594722376 1.6308710864 3.20011586 0 0.8543340117 0.4852246389 3.1145631896 0 -1.3895068662 1.0164150229 -2.5795993806 0 0.1108020229 0.6789717295 -2.7354869345 0 0.5884462201 2.428393947 -0.0934151028 0 -0.2919685476 2.2423236221 -1.5088726672 0 -3.6155335672 -0.0473107968 -2.1714640366 0 -2.3198425598 -0.7842653842 -1.7037108189 0 1.7738703136 -0.7749863545 0.2352247877 0 -2.2564903142 1.5327197017 0.5652236457 0 1.0518430258 -0.7905265506 -2.4078411393 0 -1.2628978281 -2.216454426 -1.7213330238 0 1.7813652024 1.9567063621 0.6954954239 0 0.7870852858 1.445160911 3.2531495497 0 -0.5233248413 1.4290081215 -2.7846151217 0 -0.2640894013 2.7303370235 -0.6008285206 0 -2.7566891291 0.098906898 -1.7564024815