Gaussian 16 GINC-CIBELES16 LAMSABHI Optimization 9-agua-BF3/ CONF40 gas 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 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:.5545,-1.7884,-.3169;.2054,-.6959,.5575;.882,-2.8993,.448;-.5647,-2.062,-1.1404;1.9787,-1.9706,-1.7386;1.9763,1.7101,-.9772;2.8868,-.8687,.1853;.0717,1.7416,-1.5837;-1.0142,-.3579,1.671;1.607,.3819,-1.6731;-1.5885,-.3164,3.1168;3.0704,-1.1008,1.6926;-3.0221,-.0559,-.8495;-1.8204,-.8251,-1.5038;-3.2389,.1238,1.3672;-4.5298,.7831,.7921;.5593,2.3078,1.2649;-.8173,1.784,1.7823;-1.5065,1.164,-1.3974;-.7889,2.2194,-.2995;2.7153,1.0855,1.051;3.0169,2.622,1.1342;1.6929,-1.3054,-1.1041;1.5289,1.3569,-1.7687;-1.6387,.1174,2.2592;3.3218,-.4995,.9839;-2.348,-.0079,-1.5636;-3.9146,.0553,.6651;-.4065,2.4572,1.2124;-.8817,1.9996,-1.2884;2.3372,1.9884,.884; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6124570/Gau-300253.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6124570/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF40 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9-agua-BF3/ CONF40 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 4 5 6 6 7 7 8 8 9 10 10 11 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 2 3 4 23 9 14 23 24 31 23 26 24 30 25 23 24 25 26 27 28 27 25 28 28 29 31 25 29 27 30 29 30 26 31 31 1.4422 1.3879 1.4162 1.4659 1.6857 1.7997 0.9627 0.9754 1.9161 1.8107 0.9814 1.5184 1.0309 0.9808 1.7828 0.9828 0.9624 0.9628 0.9832 1.7616 0.9745 1.8321 0.9768 0.9614 0.9786 1.8461 1.9183 0.9729 1.4522 1.0491 1.5776 1.0172 1.6984 0.993 0.9623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 2 2 2 3 3 4 1 1 24 23 2 25 29 25 1 1 1 5 5 7 6 6 8 9 9 9 11 11 15 7 7 12 13 13 14 13 13 15 17 17 18 8 8 19 6 6 6 17 17 21 1 1 1 1 1 1 2 4 6 7 9 15 17 18 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 9 14 31 26 25 28 31 29 5 7 10 7 10 10 8 10 10 11 15 18 15 18 18 12 21 21 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 109.2245 107.9129 105.3071 110.624 112.1148 111.417 136.6792 122.4143 158.0009 164.2346 162.5583 162.5349 164.9573 158.0538 110.9091 102.069 116.477 116.1222 117.2484 91.7623 104.452 104.1146 108.4054 106.4274 105.4195 89.9596 118.7461 126.2208 104.4727 104.3765 102.9994 117.4215 106.5934 110.7069 110.8566 105.7781 119.0517 107.1346 106.2392 105.5169 110.7714 108.7593 104.3653 109.1176 92.5293 95.9173 118.7715 119.2945 120.8379 106.6157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 24 23 27 4 27 29 26 24 23 27 4 27 29 26 8 10 13 14 19 20 21 8 10 13 14 19 20 21 30 24 28 27 30 30 31 30 24 28 27 30 30 31 1 9 2 6 1 1 2 1 9 2 6 1 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 176.2685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.0077 168.5737 166.7866 179.1643 173.6476 176.1415 170.7039 172.47 171.0672 186.9076 179.0282 187.087 191.7396 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 3 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 31 31 24 24 24 26 26 26 23 23 1 1 5 5 7 7 6 6 10 10 2 2 2 7 7 7 12 12 12 14 14 19 19 28 28 28 25 25 31 31 29 29 29 29 29 29 25 25 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 6 6 6 6 6 7 7 7 7 7 23 23 23 23 23 23 24 24 24 24 9 9 9 26 26 26 26 26 26 27 27 27 27 15 15 15 15 15 17 17 17 17 17 18 18 18 18 18 27 27 27 27 29 29 29 29 2 2 2 4 4 4 23 23 23 23 23 23 23 23 23 9 27 27 24 24 31 31 31 23 23 23 26 26 24 24 24 24 24 24 30 30 30 30 25 25 25 31 31 31 31 31 31 28 28 28 28 25 25 25 28 28 29 29 31 31 31 25 25 25 29 29 30 30 30 30 30 30 30 30 9 9 9 14 14 14 5 7 10 5 7 10 5 7 10 25 13 19 8 10 17 21 22 1 5 10 12 21 6 8 6 8 6 8 19 20 19 20 11 15 18 6 17 22 6 17 22 15 16 15 16 9 11 18 13 16 18 20 6 21 22 9 11 15 17 20 8 20 8 20 8 19 8 19 -65.1275 55.1878 174.2882 24.3201 143.7523 -90.8183 -178.425 57.2653 -40.8769 62.9084 -61.4012 -159.5435 -61.6883 174.0021 75.8599 -158.0869 -89.5739 26.84 55.4391 -58.2024 -47.5548 72.2454 -175.1179 -50.2046 -170.9565 67.3575 81.7928 -41.3753 89.2759 -18.0581 -133.6672 118.9987 -13.3592 -120.6933 -129.0318 -14.8818 -20.1388 94.0112 -131.5825 101.4445 -3.5696 -20.6538 71.289 -140.7709 -133.4088 -41.466 106.4741 63.9596 -178.9113 -52.557 64.5722 -15.9543 -135.0249 78.0847 -10.9597 -138.9234 123.5456 5.8859 -4.8067 -103.0345 121.1724 40.5148 151.0039 -65.4124 -92.7455 21.3643 144.0796 30.9893 25.9758 -87.1145 1.9586 115.8367 -110.9993 2.8788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1105.6641699900 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= 1.59D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 20 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00093 0.00213 0.00521 0.00567 0.00644 0.00754 0.00797 0.00879 0.00952 0.01253 0.01483 0.01689 0.01918 0.01971 0.02183 0.02472 0.02637 0.02839 0.03301 0.03365 0.03466 0.03811 0.04089 0.04431 0.04562 0.04642 0.05001 0.05140 0.05186 0.05422 0.05574 0.05788 0.05950 0.06191 0.06347 0.06756 0.06806 0.07130 0.07187 0.07249 0.07370 0.07655 0.07834 0.08031 0.08153 0.08677 0.08888 0.09157 0.09426 0.09736 0.10119 0.10785 0.11014 0.11354 0.12446 0.12580 0.12817 0.15087 0.15180 0.15923 0.16540 0.17231 0.18217 0.18856 0.32029 0.34743 0.37321 0.38317 0.40108 0.41740 0.44401 0.46545 0.47682 0.47933 0.48856 0.49291 0.50228 0.50578 0.50866 0.51257 0.52022 0.54895 0.54902 0.54969 0.55065 0.55326 -1.16819214e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.72090 2.62897 2.67612 2.77036 3.21041 3.45038 1.81870 1.84324 3.62235 3.40081 1.85533 2.86842 1.95011 1.85223 3.41423 1.85486 1.81860 1.81903 1.85555 3.34194 1.84052 3.48205 1.84489 1.81634 1.84858 3.50376 3.65325 1.83766 2.75873 1.98062 2.98610 1.92260 3.21402 1.87526 1.81869 1.90074 1.88557 1.83909 1.93217 1.95993 1.94215 2.31381 2.05414 2.76365 2.88179 2.75988 2.83578 2.89566 2.75643 1.94022 1.78536 1.96314 2.04783 2.06518 1.62531 1.82049 1.81716 1.89489 1.86386 1.80433 1.57560 2.09347 2.24262 1.77183 1.82854 1.81189 2.10484 1.85857 1.91082 1.92090 1.89529 2.17915 1.87191 1.85053 1.83168 1.93720 1.90131 1.82243 1.90893 1.60517 1.68630 2.09789 2.05592 2.11435 1.85911 3.09046 2.93359 2.94654 2.89989 3.12213 3.05807 3.07071 2.98144 3.01416 3.00955 3.23911 3.15003 3.28661 3.33956 -0.72623 1.37342 -2.83226 0.25454 2.33437 -1.75629 -3.01321 1.07023 -0.65166 1.20320 -0.99655 -2.71844 -0.97381 3.10962 1.38773 -2.74611 -1.44173 0.55931 0.97134 -1.01426 -0.84904 1.21526 -3.08701 -1.00582 -3.13360 0.98064 1.67076 -0.55219 1.60487 -0.26346 -2.34391 2.07094 -0.19364 -2.06197 -2.27409 -0.27165 -0.37202 1.63042 -2.65764 1.40153 -0.37716 -0.35712 1.24504 -2.48598 -2.37411 -0.77196 1.78021 1.10343 -3.01215 -0.90694 1.26068 -0.32046 -2.39162 1.30387 -0.14205 -2.53979 2.13564 0.08404 -0.04638 -1.76621 2.17904 0.56303 2.51598 -1.24720 -1.50111 0.47868 2.45526 0.48031 0.42306 -1.55189 0.03976 2.03883 -1.92773 0.07134 0.00005 0.00000 -0.00003 -0.00001 0.00002 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -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 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 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2.77023 3.21051 3.45114 1.81871 1.84324 3.62230 3.40081 1.85533 2.86801 1.95021 1.85224 3.41440 1.85483 1.81860 1.81903 1.85558 3.34155 1.84050 3.48185 1.84491 1.81634 1.84858 3.50402 3.65355 1.83766 2.75891 1.98056 2.98588 1.92266 3.21396 1.87527 1.81869 1.90063 1.88550 1.83913 1.93222 1.95994 1.94223 2.31380 2.05422 2.76359 2.88166 2.75962 2.83657 2.89565 2.75655 1.94023 1.78531 1.96328 2.04766 2.06523 1.62530 1.82039 1.81720 1.89502 1.86386 1.80399 1.57572 2.09310 2.24315 1.77182 1.82848 1.81180 2.10484 1.85854 1.91071 1.92080 1.89505 2.17916 1.87185 1.85040 1.83157 1.93709 1.90134 1.82249 1.90905 1.60521 1.68633 2.09800 2.05608 2.11410 1.85911 3.09053 2.93334 2.94641 2.89980 3.12223 3.05820 3.07070 2.98161 3.01422 3.00962 3.23922 3.15005 3.28670 3.33940 -0.72623 1.37336 -2.83224 0.25485 2.33452 -1.75603 -3.01338 1.07029 -0.65162 1.20314 -0.99637 -2.71828 -0.97401 3.10966 1.38775 -2.74617 -1.44187 0.55895 0.97138 -1.01433 -0.84938 1.21510 -3.08711 -1.00479 -3.13244 0.98182 1.66937 -0.55351 1.60487 -0.26335 -2.34370 2.07127 -0.19359 -2.06181 -2.27432 -0.27166 -0.37219 1.63048 -2.65837 1.40141 -0.37728 -0.35678 1.24548 -2.48581 -2.37360 -0.77134 1.78056 1.10318 -3.01276 -0.90700 1.26025 -0.32139 -2.39207 1.30299 -0.14125 -2.53875 2.13398 0.08261 -0.04476 -1.76466 2.18070 0.56405 2.51727 -1.24586 -1.50203 0.47750 2.45529 0.48016 0.42322 -1.55191 0.03986 2.03908 -1.92739 0.07183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000007 0.001153 0.000237 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.168903e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 4 5 6 6 7 7 8 8 9 10 10 11 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 2 3 4 23 9 14 23 24 31 23 26 24 30 25 23 24 25 26 27 28 27 25 28 28 29 31 25 29 27 30 29 30 26 31 31 1.4398 1.3912 1.4161 1.466 1.6989 1.8259 0.9624 0.9754 1.9169 1.7996 0.9818 1.5179 1.032 0.9802 1.8067 0.9815 0.9624 0.9626 0.9819 1.7685 0.974 1.8426 0.9763 0.9612 0.9782 1.8541 1.9332 0.9725 1.4599 1.0481 1.5802 1.0174 1.7008 0.9923 0.9624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 2 2 2 3 3 4 1 1 24 23 2 25 29 25 1 1 1 5 5 7 6 6 8 9 9 9 11 11 15 7 7 12 13 13 14 13 13 15 17 17 18 8 8 19 6 6 6 17 17 21 1 1 1 1 1 1 2 4 6 7 9 15 17 18 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 9 14 31 26 25 28 31 29 5 7 10 7 10 10 8 10 10 11 15 18 15 18 18 12 21 21 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 108.9046 108.0351 105.3723 110.7054 112.2955 111.2769 132.5714 117.6938 158.3456 165.1143 158.1296 162.4785 165.9091 157.9319 111.1666 102.2937 112.4794 117.3322 118.326 93.1232 104.3066 104.1156 108.5692 106.7912 103.3804 90.2753 119.9467 128.4925 101.5182 104.7678 103.8134 120.5983 106.4881 109.4822 110.0592 108.5921 124.856 107.2526 106.0276 104.9478 110.9933 108.9373 104.4175 109.3739 91.9692 96.6179 120.2004 117.7957 121.1435 106.5189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 24 23 27 4 27 29 26 24 23 27 4 27 29 8 10 13 14 19 20 21 8 10 13 14 19 20 30 24 28 27 30 30 31 30 24 28 27 30 30 1 9 2 6 1 1 2 1 9 2 6 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.0703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.0824 168.8245 166.1516 178.8851 175.2143 175.9387 170.8236 172.6985 172.4345 185.5873 180.4832 188.3089 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 3 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 31 31 24 24 24 26 26 26 23 23 1 1 5 5 7 7 6 6 10 10 2 2 2 7 7 7 12 12 12 14 14 19 19 28 28 28 25 25 31 31 29 29 29 29 29 29 25 25 13 13 14 14 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 6 6 6 6 6 7 7 7 7 7 23 23 23 23 23 23 24 24 24 24 9 9 9 26 26 26 26 26 26 27 27 27 27 15 15 15 15 15 17 17 17 17 17 18 18 18 18 18 27 27 27 27 29 29 29 2 2 2 4 4 4 23 23 23 23 23 23 23 23 23 9 27 27 24 24 31 31 31 23 23 23 26 26 24 24 24 24 24 24 30 30 30 30 25 25 25 31 31 31 31 31 31 28 28 28 28 25 25 25 28 28 29 29 31 31 31 25 25 25 29 29 30 30 30 30 30 30 30 9 9 9 14 14 14 5 7 10 5 7 10 5 7 10 25 13 19 8 10 17 21 22 1 5 10 12 21 6 8 6 8 6 8 19 20 19 20 11 15 18 6 17 22 6 17 22 15 16 15 16 9 11 18 13 16 18 20 6 21 22 9 11 15 17 20 8 20 8 20 8 19 8 -41.6098 78.691 -162.2768 14.5842 133.7495 -100.6282 -172.644 61.3195 -37.3376 68.9382 -57.0983 -155.7554 -55.7954 178.1681 79.511 -157.3406 -82.605 32.046 55.6535 -58.1127 -48.6463 69.6294 -176.8725 -57.6292 -179.542 56.1866 95.7274 -31.638 91.9525 -15.0953 -134.2959 118.6563 -11.0946 -118.1424 -130.296 -15.5645 -21.3153 93.4162 -152.2713 80.3015 -21.6098 -20.4612 71.3353 -142.4359 -136.0266 -44.2301 101.9987 63.2217 -172.5833 -51.9636 72.2314 -18.3611 -137.0295 74.7065 -8.1391 -145.519 122.3634 4.8152 -2.6573 -101.1962 124.8496 32.2591 144.1548 -71.4594 -86.0071 27.4264 140.6761 27.5197 24.2398 -88.9166 2.2778 116.8165 -110.4509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0344701079 0 0 0 0 0 0 0 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:.5545,-1.7884,-.3169;.2054,-.6959,.5575;.882,-2.8993,.448;-.5647,-2.062,-1.1404;1.9787,-1.9706,-1.7386;1.9763,1.7101,-.9772;2.8868,-.8686,.1853;.0717,1.7416,-1.5837;-1.0142,-.3579,1.671;1.607,.3819,-1.6731;-1.5886,-.3164,3.1168;3.0704,-1.1008,1.6926;-3.022,-.0559,-.8495;-1.8204,-.8251,-1.5038;-3.2389,.1238,1.3672;-4.5298,.7831,.7921;.5593,2.3078,1.2649;-.8173,1.784,1.7823;-1.5065,1.164,-1.3974;-.7889,2.2194,-.2995;2.7153,1.0855,1.051;3.0169,2.6219,1.1343;1.6929,-1.3054,-1.1041;1.5289,1.3569,-1.7687;-1.6387,.1174,2.2592;3.3217,-.4995,.9839;-2.348,-.0079,-1.5636;-3.9146,.0553,.6651;-.4065,2.4572,1.2124;-.8817,1.9997,-1.2884;2.3372,1.9884,.8839; 0.000000 1.442196 0.000000 1.387947 2.307493 0.000000 1.416208 2.311270 2.305810 0.000000 2.020562 3.168796 2.616630 2.614409 0.000000 3.833606 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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:-.6502,-1.7307,.012;-.1156,-.4838,-.4703;-.9726,-2.5342,-1.077;.3378,-2.3497,.8158;-2.1892,-2.1334,1.2625;-1.7968,1.6332,1.3368;-2.8802,-.5676,-.4186;.084,1.3325,1.9364;.9661,-.1056,-1.7245;-1.5891,.1582,1.7409;1.5226,.166,-3.1557;-3.0859,-.4405,-1.9397;2.9949,-.5435,.8282;1.7485,-1.3281,1.3636;3.2087,.0593,-1.3564;4.6154,.3752,-.7606;-.2721,2.5568,-.7074;1.0485,2.0313,-1.3459;1.6125,.6588,1.6618;1.0255,1.973,.7848;-2.5232,1.5258,-.7983;-2.7075,3.0626,-.5563;-1.8294,-1.3677,.8038;-1.4087,1.0764,2.0374;1.626,.4126,-2.2312;-3.2513,.021,-1.1113;2.355,-.5949,1.5712;3.8579,-.2108,-.6791;.7025,2.5937,-.632;1.0666,1.5522,1.7101;-2.0908,2.336,-.4222; 0.5323914 0.4226145 0.3529524 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= 1.46D-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 -9.56017169e-02 1.16413098e+00 -1.36996815e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 -0.000398427 0.000849629 0.000938617 -0.000074736 0.000258428 -0.000866344 0.000038209 -0.000404738 0.000243892 -0.000229075 -0.000456506 -0.000702746 -0.000022887 -0.000018145 0.000023524 -0.000215514 0.000092865 0.000084671 -0.000138597 -0.000230394 0.000691425 0.000853687 -0.000213363 -0.000230711 0.000381379 -0.000636360 0.000673669 -0.000293651 0.000274012 -0.000005920 -0.000023374 -0.000063205 0.000178495 0.000203586 -0.000293174 0.000056195 0.000368087 0.000032868 0.000159028 0.000148454 0.000158675 0.000097635 -0.000102183 -0.000038188 -0.000049915 -0.000292197 -0.000063859 0.000703492 -0.000205298 -0.000110428 -0.000260298 -0.000276265 0.000283957 -0.000078682 -0.000192314 -0.000131715 -0.001252883 0.000168308 -0.000251411 0.000667649 -0.000015806 -0.000125441 -0.000012671 0.000168785 -0.000000740 0.000288887 0.000748407 -0.000365099 -0.000690398 -0.000200622 -0.000087042 -0.000006266 -0.000020135 0.000265731 -0.000228290 -0.000011942 0.000401680 -0.000240357 -0.000294671 -0.000371281 0.000172899 -0.000095034 0.000328097 -0.000723351 0.000205288 0.000113257 0.000112104 -0.000472425 0.000442474 0.000575315 0.000290960 0.000359414 -0.000318667 0.001252883 0.000378421 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99410493959 -1012.99410541543 -0.000000475840 -1012.99410541395 0.000000001482 -1012.99410542243 -0.000000008478 -1012.99410542260 -0.000000000175 -1012.99410542262 -0.000000000014 -1012.99410542 6 1.009878715157e+03 -4.621882387297e+03 1.489151520852e+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) PT17565.300S Wed Mar 13 18:32:21 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 0.872485 -0.383441 -0.357740 -0.375279 0.296634 0.308027 0.357042 0.454347 0.260022 0.355582 0.298432 0.265509 0.408905 0.303152 0.367571 0.272327 0.358489 0.337142 0.500790 0.430054 0.431139 0.302498 -0.835571 -0.593419 -0.623150 -0.616744 -0.679548 -0.643872 -0.636673 -0.670819 -0.763890 -0.00000 -24.65348 -24.64244 -24.63116 -19.17768 -19.16752 -19.15550 -19.14508 -19.14223 -19.14110 -19.13745 -19.13682 -19.13559 -6.85650 -1.20020 -1.15943 -1.14953 -1.08520 -1.05760 -1.04844 -1.03709 -1.03269 -1.02905 -1.02651 -1.02058 -1.01337 -0.59876 -0.58670 -0.57666 -0.57190 -0.57028 -0.56027 -0.55742 -0.55278 -0.54975 -0.54582 -0.52595 -0.50066 -0.49839 -0.45804 -0.45443 -0.44202 -0.43628 -0.43181 -0.41855 -0.41499 -0.41324 -0.40795 -0.40015 -0.39243 -0.38801 -0.38613 -0.36812 -0.36233 -0.36123 -0.35228 -0.34430 -0.33944 -0.33914 -0.33658 -0.33290 -0.32975 -0.02455 -0.00243 0.01182 0.01841 0.03794 0.05042 0.05544 0.06768 0.08011 0.09573 0.10176 0.10723 0.11154 0.11637 0.12361 0.13074 0.13317 0.13866 0.15169 0.15249 0.15510 0.16012 0.16631 0.16903 0.17127 0.18101 0.18979 0.19628 0.20088 0.20325 0.20979 0.21480 0.21643 0.22446 0.22627 0.23429 0.23756 0.24266 0.24542 0.24902 0.25248 0.25366 0.25878 0.26770 0.27898 0.28174 0.28497 0.28638 0.28905 0.29719 0.30453 0.30943 0.31642 0.32150 0.32844 0.33442 0.34053 0.34821 0.35467 0.36696 0.37781 0.38060 0.38754 0.40571 0.42607 0.43057 0.45100 0.45553 0.46555 0.48378 0.48824 0.49339 0.50271 0.50893 0.52106 0.52278 0.53117 0.53473 0.55034 0.55568 0.56751 0.57503 0.58467 0.59391 0.59489 0.60018 0.61846 0.62646 0.62970 0.63174 0.63578 0.64669 0.66033 0.67852 0.69005 0.76892 0.91749 0.92586 0.93708 0.95090 0.96502 0.97466 0.97669 0.99006 0.99668 0.99896 1.00770 1.01475 1.02595 1.03149 1.03783 1.04391 1.05511 1.05918 1.06115 1.06635 1.07118 1.08676 1.08832 1.10635 1.11027 1.12546 1.12906 1.15959 1.18813 1.20344 1.22930 1.24971 1.25746 1.26339 1.28521 1.29386 1.30967 1.31238 1.32856 1.33736 1.34062 1.34765 1.35687 1.36045 1.37464 1.38578 1.40243 1.40606 1.41349 1.41734 1.42777 1.43001 1.43858 1.44754 1.46962 1.47844 1.48420 1.50087 1.50599 1.52513 1.52759 1.54623 1.55208 1.56445 1.57887 1.59060 1.59512 1.61980 1.62962 1.63868 1.66790 1.67531 1.68855 1.69757 1.71072 1.72236 1.74669 1.75065 1.76597 1.77040 1.78300 1.80988 1.82125 1.83432 1.87022 1.97142 1.99542 1.99903 2.00478 2.01817 2.04441 2.07909 2.10066 2.15757 2.18153 2.19589 2.20924 2.24693 2.26833 2.27291 2.27849 2.28693 2.30056 2.33613 2.36434 2.39315 2.41013 2.42579 2.44011 2.45900 2.47180 2.50131 2.51149 2.56119 2.62462 2.65056 2.66899 2.68033 2.69120 2.69594 2.71971 2.72682 2.75498 2.77056 2.78886 2.80531 2.86737 2.93001 3.05046 3.05341 3.06524 3.09467 3.09869 3.10579 3.11753 3.12696 3.13383 3.14558 3.14979 3.15298 3.16691 3.17332 3.19730 3.22616 3.22889 3.27724 3.28577 3.29286 3.29682 3.30713 3.31583 3.32313 3.33707 3.35186 3.50981 3.54014 3.65625 3.67640 3.68635 3.69676 3.71611 3.72427 3.74993 3.78421 3.80342 3.81437 3.83787 3.84217 3.84423 3.86518 3.87082 3.88134 3.88553 3.89582 3.90153 3.90374 3.90998 3.91722 3.93398 3.93854 3.97014 3.99555 4.09667 4.22778 4.25440 4.37012 4.65631 4.68916 4.96029 4.97020 4.98868 4.99692 5.00449 5.02698 5.03155 5.10607 5.17186 5.32386 5.35536 5.36292 5.38561 5.40430 5.41863 5.43433 5.47664 5.56379 5.62829 5.64328 5.65093 5.65757 5.66925 5.67552 5.70976 5.73021 5.79315 6.32287 6.38553 6.39989 6.40245 6.48397 6.51701 6.61456 6.64547 6.71265 14.56737 49.85558 49.87033 49.88345 49.89142 49.89712 49.92992 49.93508 49.95357 49.97476 66.84093 66.85249 66.86699 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 0.861417 -0.381395 -0.363968 -0.366785 0.294087 0.311465 0.361852 0.464200 0.257206 0.344093 0.297677 0.269147 0.405155 0.294791 0.369886 0.278745 0.362455 0.337367 0.513761 0.448113 0.425606 0.303486 -0.815927 -0.590581 -0.621705 -0.625063 -0.666181 -0.655042 -0.645873 -0.706595 -0.761392 -0.00000 -2.15853858e-01 1.08534571e+00 -1.51280207e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5486 2.7587 -3.8452 4.7641 -71.5304 -88.0625 -76.1363 1.0399 -5.7683 -6.5520 7.0460 -9.4861 2.4401 1.0399 -5.7683 -6.5520 47.0457 16.9802 -67.1908 -40.7835 27.4726 -24.9059 0.0015 -10.0815 7.6227 10.9216 -1747.4485 -1338.8884 -760.9369 96.4798 -68.0383 -103.0231 -40.3016 -28.8589 -25.4905 -452.7962 -448.7046 -377.8611 -45.5913 -7.2831 25.1140 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.9941054 6.131E-9 1.648E-5 5.0000766,-8.5731454,3.5730688,-1.1450982,-4.1081423,3.0223055 C01[X(B1F3H18O9)] 0.315279 0.7147049 1.7038 0.000017342 -0.000046026 -0.000062253 -0.000012946 0.000026970 0.000011823 -0.000000351 0.000003510 0.000011348 0.000025730 0.000007520 0.000019807 0.000002260 0.000000437 0.000001475 0.000002971 -0.000000278 -0.000005396 0.000014278 0.000016653 -0.000011228 -0.000004451 0.000003753 0.000000949 -0.000012410 0.000007809 0.000022318 0.000011828 0.000021572 -0.000009557 -0.000006516 -0.000008073 -0.000003276 -0.000008077 0.000003324 0.000001515 -0.000009042 0.000000963 0.000027697 -0.000006590 0.000008225 0.000000706 -0.000003955 -0.000024735 -0.000034902 0.000001731 0.000002381 0.000011069 -0.000002944 0.000027772 0.000018570 0.000045601 -0.000010753 -0.000006517 0.000011295 0.000011781 0.000002655 0.000001716 0.000000422 0.000007957 0.000001623 0.000019979 0.000005366 -0.000012540 0.000012919 -0.000002796 -0.000021554 -0.000020271 0.000010258 -0.000010988 -0.000015014 0.000008134 0.000007004 0.000017202 0.000022050 -0.000000913 -0.000020480 0.000003814 0.000001221 -0.000014118 -0.000012092 -0.000008265 0.000013019 -0.000014985 -0.000029582 0.000004820 -0.000016336 -0.000003085 -0.000004843 -0.000008457 0.000009609 -0.000046439 0.000000282 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:.5032,-1.7296,-.3736;.0921,-.5669,.3695;.74,-2.7726,.516;-.5376,-2.0655,-1.2733;2.0004,-2.0067,-1.7063;1.9818,1.7104,-.9784;2.8352,-.9065,.2554;.0832,1.7278,-1.5965;-.9525,-.3588,1.6931;1.6314,.3816,-1.6808;-1.4857,-.3431,3.1584;3.0458,-1.1245,1.7655;-3.0034,-.0476,-.8605;-1.8382,-.8188,-1.5699;-3.1662,.0977,1.4053;-4.5323,.6678,.9129;.5468,2.3249,1.2397;-.822,1.8074,1.7748;-1.5055,1.1633,-1.4448;-.7956,2.1989,-.3203;2.6848,1.0839,1.0737;3.0209,2.6117,1.1581;1.7159,-1.3239,-1.0905;1.5438,1.3548,-1.774;-1.5602,.1022,2.3086;3.2595,-.5167,1.0503;-2.3685,-.0028,-1.6082;-3.8359,.0413,.6972;-.4191,2.4716,1.1899;-.8739,1.9893,-1.3128;2.3361,1.9934,.8841; Gaussian 16 GINC-CIBELES16 LAMSABHI Optimization 9-agua-BF3/ CONF40 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5032,-1.7296,-.3736;.0921,-.5669,.3695;.74,-2.7726,.5161;-.5376,-2.0655,-1.2733;2.0004,-2.0067,-1.7063;1.9818,1.7104,-.9784;2.8352,-.9065,.2554;.0832,1.7278,-1.5965;-.9525,-.3588,1.6931;1.6314,.3816,-1.6808;-1.4857,-.3431,3.1584;3.0458,-1.1245,1.7655;-3.0034,-.0476,-.8605;-1.8382,-.8188,-1.5699;-3.1662,.0977,1.4053;-4.5323,.6678,.9129;.5468,2.3249,1.2397;-.822,1.8074,1.7748;-1.5055,1.1633,-1.4448;-.7956,2.1989,-.3203;2.6848,1.0839,1.0737;3.0209,2.6117,1.1581;1.7159,-1.3239,-1.0905;1.5438,1.3548,-1.774;-1.5602,.1022,2.3086;3.2595,-.5167,1.0503;-2.3685,-.0028,-1.6082;-3.8359,.0413,.6972;-.4191,2.4716,1.1899;-.8739,1.9893,-1.3128;2.3361,1.9934,.8841; Optimization 9-agua-BF3/ CONF40 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF40/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 2 4 5 6 6 7 7 8 8 9 10 10 11 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 2 3 4 23 9 14 23 24 31 23 26 24 30 25 23 24 25 26 27 28 27 25 28 28 29 31 25 29 27 30 29 30 26 31 31 1.4398 1.3912 1.4161 1.466 1.6989 1.8259 0.9624 0.9754 1.9169 1.7996 0.9818 1.5179 1.032 0.9802 1.8067 0.9815 0.9624 0.9626 0.9819 1.7685 0.974 1.8426 0.9763 0.9612 0.9782 1.8541 1.9332 0.9725 1.4599 1.0481 1.5802 1.0174 1.7008 0.9923 0.9624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 2 2 2 3 3 4 1 1 24 23 2 25 29 25 1 1 1 5 5 7 6 6 8 9 9 9 11 11 15 7 7 12 13 13 14 13 13 15 17 17 18 8 8 19 6 6 6 17 17 21 1 1 1 1 1 1 2 4 6 7 9 15 17 18 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 9 14 31 26 25 28 31 29 5 7 10 7 10 10 8 10 10 11 15 18 15 18 18 12 21 21 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 108.9046 108.0351 105.3723 110.7054 112.2955 111.2769 132.5714 117.6938 158.3456 165.1143 158.1296 162.4785 165.9091 157.9319 111.1666 102.2937 112.4794 117.3322 118.326 93.1232 104.3066 104.1156 108.5692 106.7912 103.3804 90.2753 119.9467 128.4925 101.5182 104.7678 103.8134 120.5983 106.4881 109.4822 110.0592 108.5921 124.856 107.2526 106.0276 104.9478 110.9933 108.9373 104.4175 109.3739 91.9692 96.6179 120.2004 117.7957 121.1435 106.5189 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 24 23 27 4 27 29 26 24 23 27 4 27 29 26 8 10 13 14 19 20 21 8 10 13 14 19 20 21 30 24 28 27 30 30 31 30 24 28 27 30 30 31 1 9 2 6 1 1 2 1 9 2 6 1 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.0703 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.0824 168.8245 166.1516 178.8851 175.2143 175.9387 170.8236 172.6985 172.4345 185.5873 180.4832 188.3089 191.3425 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 3 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 31 31 24 24 24 26 26 26 23 23 1 1 5 5 7 7 6 6 10 10 2 2 2 7 7 7 12 12 12 14 14 19 19 28 28 28 25 25 31 31 29 29 29 29 29 29 25 25 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 6 6 6 6 6 7 7 7 7 7 23 23 23 23 23 23 24 24 24 24 9 9 9 26 26 26 26 26 26 27 27 27 27 15 15 15 15 15 17 17 17 17 17 18 18 18 18 18 27 27 27 27 29 29 29 29 2 2 2 4 4 4 23 23 23 23 23 23 23 23 23 9 27 27 24 24 31 31 31 23 23 23 26 26 24 24 24 24 24 24 30 30 30 30 25 25 25 31 31 31 31 31 31 28 28 28 28 25 25 25 28 28 29 29 31 31 31 25 25 25 29 29 30 30 30 30 30 30 30 30 9 9 9 14 14 14 5 7 10 5 7 10 5 7 10 25 13 19 8 10 17 21 22 1 5 10 12 21 6 8 6 8 6 8 19 20 19 20 11 15 18 6 17 22 6 17 22 15 16 15 16 9 11 18 13 16 18 20 6 21 22 9 11 15 17 20 8 20 8 20 8 19 8 19 -41.6098 78.691 -162.2768 14.5842 133.7495 -100.6282 -172.644 61.3195 -37.3376 68.9382 -57.0983 -155.7554 -55.7954 178.1681 79.511 -157.3406 -82.605 32.046 55.6535 -58.1127 -48.6463 69.6294 -176.8725 -57.6292 -179.542 56.1866 95.7274 -31.638 91.9525 -15.0953 -134.2959 118.6563 -11.0946 -118.1424 -130.296 -15.5645 -21.3153 93.4162 -152.2713 80.3015 -21.6098 -20.4612 71.3353 -142.4359 -136.0266 -44.2301 101.9987 63.2217 -172.5833 -51.9636 72.2314 -18.3611 -137.0295 74.7065 -8.1391 -145.519 122.3634 4.8152 -2.6573 -101.1962 124.8496 32.2591 144.1548 -71.4594 -86.0071 27.4264 140.6761 27.5197 24.2398 -88.9166 2.2778 116.8165 -110.4509 4.0877 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00021 0.00028 0.00050 0.00069 0.00077 0.00101 0.00138 0.00152 0.00239 0.00293 0.00355 0.00382 0.00450 0.00512 0.00520 0.00615 0.00635 0.00710 0.00761 0.00862 0.00890 0.00962 0.01049 0.01085 0.01121 0.01185 0.01205 0.01249 0.01273 0.01364 0.01413 0.01455 0.01522 0.01733 0.01793 0.01829 0.01914 0.02082 0.02127 0.02254 0.02381 0.02414 0.02482 0.02639 0.02730 0.02855 0.03130 0.03259 0.03348 0.04062 0.04552 0.04827 0.05440 0.05657 0.05823 0.05875 0.06127 0.06305 0.06476 0.06743 0.06961 0.08784 0.10855 0.11963 0.21525 0.23843 0.25330 0.29151 0.31095 0.31341 0.37536 0.38917 0.42090 0.43507 0.44515 0.45403 0.46145 0.46999 0.47440 0.48192 0.48721 0.53721 0.53842 0.53888 0.53961 0.54310 Angle between quadratic step and forces= 80.19 degrees. 1 2 3 0.00154880 0.00000466 0.00000000 0.00001268 0.00000192 0.00000192 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.72090 2.62897 2.67612 2.77036 3.21041 3.45038 1.81870 1.84324 3.62235 3.40081 1.85533 2.86842 1.95011 1.85223 3.41423 1.85486 1.81860 1.81903 1.85555 3.34194 1.84052 3.48205 1.84489 1.81634 1.84858 3.50376 3.65325 1.83766 2.75873 1.98062 2.98610 1.92260 3.21402 1.87526 1.81869 1.90074 1.88557 1.83909 1.93217 1.95993 1.94215 2.31381 2.05414 2.76365 2.88179 2.75988 2.83578 2.89566 2.75643 1.94022 1.78536 1.96314 2.04783 2.06518 1.62531 1.82049 1.81716 1.89489 1.86386 1.80433 1.57560 2.09347 2.24262 1.77183 1.82854 1.81189 2.10484 1.85857 1.91082 1.92090 1.89529 2.17915 1.87191 1.85053 1.83168 1.93720 1.90131 1.82243 1.90893 1.60517 1.68630 2.09789 2.05592 2.11435 1.85911 3.09046 2.93359 2.94654 2.89989 3.12213 3.05807 3.07071 2.98144 3.01416 3.00955 3.23911 3.15003 3.28661 3.33956 -0.72623 1.37342 -2.83226 0.25454 2.33437 -1.75629 -3.01321 1.07023 -0.65166 1.20320 -0.99655 -2.71844 -0.97381 3.10962 1.38773 -2.74611 -1.44173 0.55931 0.97134 -1.01426 -0.84904 1.21526 -3.08701 -1.00582 -3.13360 0.98064 1.67076 -0.55219 1.60487 -0.26346 -2.34391 2.07094 -0.19364 -2.06197 -2.27409 -0.27165 -0.37202 1.63042 -2.65764 1.40153 -0.37716 -0.35712 1.24504 -2.48598 -2.37411 -0.77196 1.78021 1.10343 -3.01215 -0.90694 1.26068 -0.32046 -2.39162 1.30387 -0.14205 -2.53979 2.13564 0.08404 -0.04638 -1.76621 2.17904 0.56303 2.51598 -1.24720 -1.50111 0.47868 2.45526 0.48031 0.42306 -1.55189 0.03976 2.03883 -1.92773 0.07134 0.00005 0.00000 -0.00003 -0.00001 0.00002 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -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 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 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0.00097 0.00100 2.72117 2.62917 2.67586 2.77020 3.21151 3.45229 1.81869 1.84326 3.62209 3.40234 1.85523 2.86821 1.95016 1.85218 3.41478 1.85479 1.81861 1.81908 1.85561 3.34133 1.84046 3.48297 1.84486 1.81635 1.84857 3.50442 3.65380 1.83763 2.75944 1.98041 2.98614 1.92261 3.21452 1.87524 1.81869 1.90035 1.88550 1.83927 1.93232 1.95990 1.94230 2.31241 2.05297 2.76397 2.88046 2.75927 2.83792 2.89548 2.75650 1.94027 1.78428 1.96352 2.04803 2.06558 1.62513 1.82058 1.81711 1.89481 1.86382 1.80377 1.57497 2.09234 2.24401 1.77241 1.82799 1.81121 2.10350 1.85860 1.91043 1.92122 1.89395 2.17954 1.87165 1.85021 1.83186 1.93719 1.90123 1.82242 1.90906 1.60517 1.68709 2.09767 2.05641 2.11350 1.85922 3.09039 2.93282 2.94616 2.90004 3.12245 3.05848 3.07027 2.98162 3.01414 3.00945 3.23912 3.14999 3.28684 3.33961 -0.72598 1.37358 -2.83187 0.25592 2.33531 -1.75517 -3.01175 1.07211 -0.64921 1.20503 -0.99430 -2.71561 -0.97227 3.11159 1.39027 -2.74635 -1.44397 0.55681 0.97053 -1.01499 -0.84992 1.21496 -3.08671 -0.99303 -3.12018 0.99362 1.65437 -0.56641 1.60335 -0.26490 -2.34455 2.07039 -0.19393 -2.06218 -2.27339 -0.27083 -0.37134 1.63122 -2.66140 1.39941 -0.37969 -0.35363 1.24889 -2.48259 -2.36834 -0.76581 1.78589 1.10176 -3.01556 -0.90873 1.25714 -0.32439 -2.39440 1.29931 -0.13675 -2.53369 2.12551 0.07397 -0.03572 -1.75651 2.18899 0.56866 2.52147 -1.24090 -1.50706 0.47275 2.45645 0.48139 0.42419 -1.55087 0.04048 2.03958 -1.92677 0.07234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000007 0.012038 0.001550 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.577445e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1109.8927132819 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) -0.0346674167 0.000000 1.439840 0.000000 1.391190 2.303590 0.000000 1.416143 2.311094 2.309545 0.000000 2.023447 3.165971 2.667164 2.575293 0.000000 3.792804 3.251685 4.885911 4.548780 3.787690 0.000000 2.551738 2.766398 2.817779 3.880171 2.399043 3.016374 0.000000 3.691269 3.021716 5.014763 3.857314 4.199272 1.996789 4.235888 0.000000 2.875580 1.698878 3.174282 3.447322 4.794789 4.475262 4.088171 4.030877 0.000000 2.727442 2.733674 3.945858 3.295300 2.416743 1.543317 2.618639 2.053385 4.313684 0.000000 4.284052 3.212089 4.223542 4.848252 6.211697 5.775212 5.235926 5.418435 1.559437 5.801713 0.000000 3.377394 3.314226 3.097403 4.791695 3.731541 4.086236 1.540231 5.311859 4.071543 4.018208 4.804682 0.000000 3.919436 3.371109 4.830462 3.212834 5.439718 5.287357 6.005966 3.636003 3.289947 4.726352 4.306090 6.681902 0.000000 2.782556 2.747844 3.849104 1.825865 4.020454 4.619381 5.017937 3.190200 3.412171 3.673059 4.765235 5.922113 1.567039 0.000000 4.468539 3.482965 4.928271 4.331726 6.387777 5.897848 6.192534 4.714537 2.278567 5.711582 2.468161 6.341316 2.276304 3.384588 0.000000 5.723466 4.817074 6.307973 5.311081 7.529134 6.862705 7.562402 5.359396 3.804928 6.693302 3.917369 7.833634 2.448322 3.953763 1.559988 0.000000 4.363898 3.053912 5.152237 5.173649 5.436352 2.712261 4.080133 2.935211 3.107421 3.671788 3.864087 4.291818 4.758522 4.844045 4.332993 5.352581 0.000000 4.345345 2.906462 5.000051 4.936717 5.884785 3.930720 4.800906 3.491666 2.171691 4.471420 2.641857 4.853393 3.891605 4.372269 2.924924 3.975920 1.558167 0.000000 3.681217 2.972826 4.937504 3.375150 4.733742 3.560612 5.100644 1.692770 3.531191 3.241450 4.843530 6.021180 2.012830 2.013740 3.466562 3.868580 3.573213 3.353861 0.000000 4.137975 2.985521 5.270054 4.377224 5.236898 2.895735 4.812213 1.619522 3.258907 3.323227 4.363459 5.491039 3.195824 3.428589 3.607377 4.222363 2.061872 2.131584 1.685550 0.000000 3.843150 3.153241 4.354945 5.080421 4.212869 2.257780 2.157311 3.783251 3.961648 3.031529 4.875981 2.342207 6.113625 5.573678 5.942785 7.230810 2.477592 3.648597 4.889547 3.911408 0.000000 5.247030 4.393470 5.882557 6.360037 5.529473 2.540981 3.636872 4.123031 4.989722 3.868247 5.748108 3.785264 6.887522 6.543724 6.682900 7.803110 2.491927 3.974234 5.418579 4.113523 1.566551 0.000000 1.466011 2.311157 2.373206 2.379363 0.962416 3.047959 1.799633 3.497777 3.974889 1.806735 5.409762 3.156825 4.894164 3.621606 5.664338 6.857074 4.484452 4.945289 4.085205 4.394392 3.379384 4.716788 0.000000 3.543654 3.224115 4.788083 4.034994 3.392998 0.975401 3.301486 1.517904 4.603108 0.981550 6.032390 4.575068 4.845394 4.025388 5.820029 6.679073 3.319259 4.289083 3.072963 2.880694 3.079750 3.515559 2.769852 0.000000 3.847974 2.633923 4.094939 4.309790 5.765727 5.092672 4.955008 4.537911 0.980158 5.116582 0.962363 4.797338 3.485430 3.995988 1.842623 3.331819 3.243814 1.933216 3.900887 3.448434 4.528581 5.348501 4.931531 5.279297 0.000000 3.331063 3.240125 3.423779 4.713366 3.377032 3.272282 0.981800 4.704511 4.263624 3.304051 5.195261 0.962589 6.564645 5.739598 6.464746 7.882447 3.933058 4.752297 5.635007 5.069158 1.700787 3.139256 2.760032 3.797776 5.019471 0.000000 3.571079 3.206852 4.674100 2.778351 4.807500 4.717652 5.600701 3.000913 3.609739 4.018973 4.859612 6.477221 0.981913 0.973964 3.118934 3.389330 4.693332 4.136818 1.459857 2.996699 5.823117 6.597928 4.323784 4.144412 4.000670 6.245462 0.000000 4.807348 3.988307 5.374966 4.381844 6.635754 6.280048 6.752579 4.844037 3.076721 5.971825 3.424763 7.061042 1.768478 3.141738 0.976276 0.961165 4.971687 3.655714 3.358303 3.864523 6.614247 7.337209 5.990169 6.064117 2.789134 7.126068 2.733175 0.000000 4.576616 3.188540 5.412888 5.164014 5.856344 3.323415 4.782808 2.927446 2.923899 4.100482 3.596567 5.026765 4.150854 4.522992 3.637162 4.499903 0.978227 0.972450 3.135934 1.580177 3.401914 3.442915 4.915732 3.726300 2.857873 4.741413 4.213359 4.221870 0.000000 4.075359 3.208916 5.350225 4.068903 4.938024 2.888724 4.960074 1.031956 3.815093 2.999477 5.079950 5.876697 2.981282 2.980134 4.027508 4.481461 2.940427 3.093408 1.048100 1.017396 4.379418 4.654259 4.211119 2.541789 4.140764 5.380445 2.507821 4.075294 2.589048 0.000000 4.336145 3.443158 5.039610 5.420985 4.777385 1.916866 3.008980 3.361492 4.123361 3.110195 5.023726 3.316913 5.976550 5.599554 5.843012 6.995163 1.854111 3.286534 4.568443 3.361528 0.992346 0.962410 3.910045 2.846279 4.559209 2.679712 5.685865 6.476055 2.813004 3.889782 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:-.6502,-1.7307,.012;-.1156,-.4838,-.4703;-.9726,-2.5342,-1.077;.3378,-2.3497,.8158;-2.1892,-2.1334,1.2625;-1.7968,1.6332,1.3368;-2.8802,-.5676,-.4186;.084,1.3325,1.9364;.9661,-.1056,-1.7245;-1.5891,.1582,1.7409;1.5226,.166,-3.1557;-3.0859,-.4405,-1.9397;2.9949,-.5435,.8282;1.7485,-1.3281,1.3636;3.2087,.0593,-1.3564;4.6154,.3752,-.7606;-.2721,2.5568,-.7074;1.0485,2.0313,-1.3459;1.6125,.6588,1.6618;1.0255,1.973,.7848;-2.5232,1.5258,-.7983;-2.7075,3.0626,-.5563;-1.8294,-1.3677,.8038;-1.4087,1.0764,2.0374;1.626,.4126,-2.2312;-3.2513,.021,-1.1113;2.355,-.5949,1.5712;3.8579,-.2108,-.6791;.7025,2.5937,-.632;1.0666,1.5522,1.7101;-2.0908,2.336,-.4222; 0.5323914 0.4226145 0.3529524 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= 1.46D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99410542262 -1012.99410542 1 1.009878712439e+03 -4.621882379014e+03 1.489151515288e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.81% of shell-pairs survive, threshold= 0.20 IRatSp=83. 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= 4.40D+01 1.02D+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= 2.67D+00 2.24D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.12D-02 1.43D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.39D-04 8.85D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.32D-07 3.15D-05. 68 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.30D-10 1.25D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.85D-13 2.96D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.56D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 541 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.356 -0.652 91.597 0.301 -1.339 89.708 111.270 0.361 110.092 0.417 -1.447 109.975 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9365.500S Wed Mar 13 18:52:03 2024 -24.65348 -24.64244 -24.63116 -19.17768 -19.16752 -19.15550 -19.14508 -19.14223 -19.14110 -19.13745 -19.13682 -19.13559 -6.85650 -1.20020 -1.15943 -1.14953 -1.08520 -1.05760 -1.04844 -1.03709 -1.03269 -1.02905 -1.02651 -1.02058 -1.01337 -0.59876 -0.58670 -0.57666 -0.57190 -0.57028 -0.56027 -0.55742 -0.55278 -0.54975 -0.54582 -0.52595 -0.50066 -0.49839 -0.45804 -0.45443 -0.44202 -0.43628 -0.43181 -0.41855 -0.41499 -0.41324 -0.40795 -0.40015 -0.39243 -0.38801 -0.38613 -0.36812 -0.36233 -0.36123 -0.35228 -0.34430 -0.33944 -0.33914 -0.33658 -0.33290 -0.32975 -0.02455 -0.00243 0.01182 0.01841 0.03794 0.05042 0.05544 0.06768 0.08011 0.09573 0.10176 0.10723 0.11154 0.11637 0.12361 0.13074 0.13317 0.13866 0.15169 0.15249 0.15510 0.16012 0.16631 0.16903 0.17127 0.18101 0.18979 0.19628 0.20088 0.20325 0.20979 0.21480 0.21643 0.22446 0.22627 0.23429 0.23756 0.24266 0.24542 0.24902 0.25248 0.25366 0.25878 0.26770 0.27898 0.28174 0.28497 0.28638 0.28905 0.29719 0.30453 0.30943 0.31642 0.32150 0.32844 0.33442 0.34053 0.34821 0.35467 0.36696 0.37781 0.38060 0.38754 0.40571 0.42607 0.43057 0.45100 0.45553 0.46555 0.48378 0.48824 0.49339 0.50271 0.50893 0.52106 0.52278 0.53117 0.53473 0.55034 0.55568 0.56751 0.57503 0.58467 0.59391 0.59489 0.60018 0.61846 0.62646 0.62970 0.63174 0.63578 0.64669 0.66033 0.67852 0.69005 0.76892 0.91749 0.92586 0.93708 0.95090 0.96502 0.97466 0.97669 0.99006 0.99668 0.99896 1.00770 1.01475 1.02595 1.03149 1.03783 1.04391 1.05511 1.05918 1.06115 1.06635 1.07118 1.08676 1.08832 1.10635 1.11027 1.12546 1.12906 1.15959 1.18813 1.20344 1.22930 1.24971 1.25746 1.26339 1.28521 1.29386 1.30967 1.31238 1.32856 1.33736 1.34062 1.34765 1.35687 1.36045 1.37464 1.38578 1.40243 1.40606 1.41349 1.41734 1.42777 1.43001 1.43858 1.44754 1.46962 1.47844 1.48420 1.50087 1.50599 1.52513 1.52759 1.54623 1.55208 1.56445 1.57887 1.59060 1.59512 1.61980 1.62962 1.63868 1.66790 1.67531 1.68855 1.69757 1.71072 1.72236 1.74669 1.75065 1.76597 1.77040 1.78300 1.80988 1.82125 1.83432 1.87022 1.97142 1.99542 1.99903 2.00478 2.01817 2.04441 2.07909 2.10066 2.15757 2.18153 2.19589 2.20924 2.24693 2.26833 2.27291 2.27849 2.28693 2.30056 2.33613 2.36434 2.39315 2.41013 2.42579 2.44011 2.45900 2.47180 2.50131 2.51149 2.56119 2.62462 2.65056 2.66899 2.68033 2.69120 2.69594 2.71971 2.72682 2.75498 2.77056 2.78886 2.80531 2.86737 2.93001 3.05046 3.05341 3.06524 3.09467 3.09869 3.10579 3.11753 3.12696 3.13383 3.14558 3.14979 3.15298 3.16691 3.17332 3.19730 3.22616 3.22889 3.27724 3.28577 3.29286 3.29682 3.30713 3.31583 3.32313 3.33707 3.35186 3.50981 3.54014 3.65625 3.67640 3.68635 3.69676 3.71611 3.72427 3.74993 3.78421 3.80342 3.81437 3.83787 3.84217 3.84423 3.86518 3.87082 3.88134 3.88553 3.89582 3.90153 3.90374 3.90998 3.91722 3.93398 3.93854 3.97014 3.99555 4.09667 4.22778 4.25440 4.37012 4.65631 4.68916 4.96029 4.97020 4.98868 4.99692 5.00449 5.02698 5.03155 5.10607 5.17186 5.32386 5.35536 5.36292 5.38561 5.40430 5.41863 5.43433 5.47664 5.56379 5.62829 5.64328 5.65093 5.65757 5.66925 5.67552 5.70976 5.73021 5.79315 6.32287 6.38553 6.39989 6.40245 6.48397 6.51701 6.61456 6.64547 6.71265 14.56737 49.85558 49.87033 49.88345 49.89142 49.89712 49.92992 49.93508 49.95357 49.97476 66.84093 66.85249 66.86699 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 0.861417 -0.381395 -0.363968 -0.366786 0.294087 0.311465 0.361852 0.464200 0.257206 0.344093 0.297677 0.269147 0.405155 0.294791 0.369886 0.278745 0.362455 0.337367 0.513761 0.448113 0.425606 0.303486 -0.815927 -0.590581 -0.621705 -0.625063 -0.666181 -0.655042 -0.645873 -0.706595 -0.761392 -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 0.861417 -0.381395 -0.363968 -0.366786 -0.521839 0.064977 -0.066822 0.005936 0.033765 -0.006411 0.053949 0.719478 -0.032301 0.00000 -2.15853892e-01 1.08534571e+00 -1.51280183e+00 9.83564208e+01 -6.51733543e-01 9.15966632e+01 3.00837014e-01 -1.33867589e+00 8.97075701e+01 -5.8128 -2.5296 -0.0006 0.0005 0.0007 1.8499 28.4545 37.4764 46.9375 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 28.4538 37.4685 46.9366 54.1418 64.6533 68.4208 74.9442 87.0488 98.1812 109.5616 123.8948 156.4853 165.0781 180.6818 184.1350 191.9465 204.1835 211.4606 215.6139 240.4921 248.8458 283.0454 298.1501 309.9529 324.3296 338.5443 347.6051 354.8134 370.6173 383.3204 388.1242 411.3608 419.6793 439.7592 475.6995 494.3935 510.6533 521.7861 575.8596 608.1798 620.7223 665.2860 696.2492 703.2961 719.7820 741.7211 779.4985 800.9621 808.5133 826.8053 865.8047 926.9041 948.4560 973.3602 998.5907 1031.7909 1090.0250 1114.0071 1149.2218 1376.5376 1630.1984 1644.2456 1648.8140 1676.0099 1690.2333 1690.7443 1731.4136 1816.5583 1850.9824 2317.4640 2611.9096 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9-agua-BF3/ CONF40 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1109.8927132819 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) -0.0346674167 0.000000 1.439840 0.000000 1.391190 2.303590 0.000000 1.416143 2.311094 2.309545 0.000000 2.023447 3.165971 2.667164 2.575293 0.000000 3.792804 3.251685 4.885911 4.548780 3.787690 0.000000 2.551738 2.766398 2.817779 3.880171 2.399043 3.016374 0.000000 3.691269 3.021716 5.014763 3.857314 4.199272 1.996789 4.235888 0.000000 2.875580 1.698878 3.174282 3.447322 4.794789 4.475262 4.088171 4.030877 0.000000 2.727442 2.733674 3.945858 3.295300 2.416743 1.543317 2.618639 2.053385 4.313684 0.000000 4.284052 3.212089 4.223542 4.848252 6.211697 5.775212 5.235926 5.418435 1.559437 5.801713 0.000000 3.377394 3.314226 3.097403 4.791695 3.731541 4.086236 1.540231 5.311859 4.071543 4.018208 4.804682 0.000000 3.919436 3.371109 4.830462 3.212834 5.439718 5.287357 6.005966 3.636003 3.289947 4.726352 4.306090 6.681902 0.000000 2.782556 2.747844 3.849104 1.825865 4.020454 4.619381 5.017937 3.190200 3.412171 3.673059 4.765235 5.922113 1.567039 0.000000 4.468539 3.482965 4.928271 4.331726 6.387777 5.897848 6.192534 4.714537 2.278567 5.711582 2.468161 6.341316 2.276304 3.384588 0.000000 5.723466 4.817074 6.307973 5.311081 7.529134 6.862705 7.562402 5.359396 3.804928 6.693302 3.917369 7.833634 2.448322 3.953763 1.559988 0.000000 4.363898 3.053912 5.152237 5.173649 5.436352 2.712261 4.080133 2.935211 3.107421 3.671788 3.864087 4.291818 4.758522 4.844045 4.332993 5.352581 0.000000 4.345345 2.906462 5.000051 4.936717 5.884785 3.930720 4.800906 3.491666 2.171691 4.471420 2.641857 4.853393 3.891605 4.372269 2.924924 3.975920 1.558167 0.000000 3.681217 2.972826 4.937504 3.375150 4.733742 3.560612 5.100644 1.692770 3.531191 3.241450 4.843530 6.021180 2.012830 2.013740 3.466562 3.868580 3.573213 3.353861 0.000000 4.137975 2.985521 5.270054 4.377224 5.236898 2.895735 4.812213 1.619522 3.258907 3.323227 4.363459 5.491039 3.195824 3.428589 3.607377 4.222363 2.061872 2.131584 1.685550 0.000000 3.843150 3.153241 4.354945 5.080421 4.212869 2.257780 2.157311 3.783251 3.961648 3.031529 4.875981 2.342207 6.113625 5.573678 5.942785 7.230810 2.477592 3.648597 4.889547 3.911408 0.000000 5.247030 4.393470 5.882557 6.360037 5.529473 2.540981 3.636872 4.123031 4.989722 3.868247 5.748108 3.785264 6.887522 6.543724 6.682900 7.803110 2.491927 3.974234 5.418579 4.113523 1.566551 0.000000 1.466011 2.311157 2.373206 2.379363 0.962416 3.047959 1.799633 3.497777 3.974889 1.806735 5.409762 3.156825 4.894164 3.621606 5.664338 6.857074 4.484452 4.945289 4.085205 4.394392 3.379384 4.716788 0.000000 3.543654 3.224115 4.788083 4.034994 3.392998 0.975401 3.301486 1.517904 4.603108 0.981550 6.032390 4.575068 4.845394 4.025388 5.820029 6.679073 3.319259 4.289083 3.072963 2.880694 3.079750 3.515559 2.769852 0.000000 3.847974 2.633923 4.094939 4.309790 5.765727 5.092672 4.955008 4.537911 0.980158 5.116582 0.962363 4.797338 3.485430 3.995988 1.842623 3.331819 3.243814 1.933216 3.900887 3.448434 4.528581 5.348501 4.931531 5.279297 0.000000 3.331063 3.240125 3.423779 4.713366 3.377032 3.272282 0.981800 4.704511 4.263624 3.304051 5.195261 0.962589 6.564645 5.739598 6.464746 7.882447 3.933058 4.752297 5.635007 5.069158 1.700787 3.139256 2.760032 3.797776 5.019471 0.000000 3.571079 3.206852 4.674100 2.778351 4.807500 4.717652 5.600701 3.000913 3.609739 4.018973 4.859612 6.477221 0.981913 0.973964 3.118934 3.389330 4.693332 4.136818 1.459857 2.996699 5.823117 6.597928 4.323784 4.144412 4.000670 6.245462 0.000000 4.807348 3.988307 5.374966 4.381844 6.635754 6.280048 6.752579 4.844037 3.076721 5.971825 3.424763 7.061042 1.768478 3.141738 0.976276 0.961165 4.971687 3.655714 3.358303 3.864523 6.614247 7.337209 5.990169 6.064117 2.789134 7.126068 2.733175 0.000000 4.576616 3.188540 5.412888 5.164014 5.856344 3.323415 4.782808 2.927446 2.923899 4.100482 3.596567 5.026765 4.150854 4.522992 3.637162 4.499903 0.978227 0.972450 3.135934 1.580177 3.401914 3.442915 4.915732 3.726300 2.857873 4.741413 4.213359 4.221870 0.000000 4.075359 3.208916 5.350225 4.068903 4.938024 2.888724 4.960074 1.031956 3.815093 2.999477 5.079950 5.876697 2.981282 2.980134 4.027508 4.481461 2.940427 3.093408 1.048100 1.017396 4.379418 4.654259 4.211119 2.541789 4.140764 5.380445 2.507821 4.075294 2.589048 0.000000 4.336145 3.443158 5.039610 5.420985 4.777385 1.916866 3.008980 3.361492 4.123361 3.110195 5.023726 3.316913 5.976550 5.599554 5.843012 6.995163 1.854111 3.286534 4.568443 3.361528 0.992346 0.962410 3.910045 2.846279 4.559209 2.679712 5.685865 6.476055 2.813004 3.889782 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:-.6502,-1.7307,.012;-.1156,-.4838,-.4703;-.9726,-2.5342,-1.077;.3378,-2.3497,.8158;-2.1892,-2.1334,1.2625;-1.7968,1.6332,1.3368;-2.8802,-.5676,-.4186;.084,1.3325,1.9364;.9661,-.1056,-1.7245;-1.5891,.1582,1.7409;1.5226,.166,-3.1557;-3.0859,-.4405,-1.9397;2.9949,-.5435,.8282;1.7485,-1.3281,1.3636;3.2087,.0593,-1.3564;4.6154,.3752,-.7606;-.2721,2.5568,-.7074;1.0485,2.0313,-1.3459;1.6125,.6588,1.6618;1.0255,1.973,.7848;-2.5232,1.5258,-.7983;-2.7075,3.0626,-.5563;-1.8294,-1.3677,.8038;-1.4087,1.0764,2.0374;1.626,.4126,-2.2312;-3.2513,.021,-1.1113;2.355,-.5949,1.5712;3.8579,-.2108,-.6791;.7025,2.5937,-.632;1.0666,1.5522,1.7101;-2.0908,2.336,-.4222; 0.5323914 0.4226145 0.3529524 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= 1.46D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99410542262 -1012.99410542 1 1.009878716437e+03 -4.621882379941e+03 1.489151512216e+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. PT85.300S Wed Mar 13 18:52:14 2024 -24.65348 -24.64244 -24.63116 -19.17768 -19.16752 -19.15550 -19.14508 -19.14223 -19.14110 -19.13745 -19.13682 -19.13559 -6.85650 -1.20020 -1.15943 -1.14953 -1.08520 -1.05760 -1.04844 -1.03709 -1.03269 -1.02905 -1.02651 -1.02058 -1.01337 -0.59876 -0.58670 -0.57666 -0.57190 -0.57028 -0.56027 -0.55742 -0.55278 -0.54975 -0.54582 -0.52595 -0.50066 -0.49839 -0.45804 -0.45443 -0.44202 -0.43628 -0.43181 -0.41855 -0.41499 -0.41324 -0.40795 -0.40015 -0.39243 -0.38801 -0.38613 -0.36812 -0.36233 -0.36123 -0.35228 -0.34430 -0.33944 -0.33914 -0.33658 -0.33290 -0.32975 -0.02455 -0.00243 0.01182 0.01841 0.03794 0.05042 0.05544 0.06768 0.08011 0.09573 0.10176 0.10723 0.11154 0.11637 0.12361 0.13074 0.13317 0.13866 0.15169 0.15249 0.15510 0.16012 0.16631 0.16903 0.17127 0.18101 0.18979 0.19628 0.20088 0.20325 0.20979 0.21480 0.21643 0.22446 0.22627 0.23429 0.23756 0.24266 0.24542 0.24902 0.25248 0.25366 0.25878 0.26770 0.27898 0.28174 0.28497 0.28638 0.28905 0.29719 0.30453 0.30943 0.31642 0.32150 0.32844 0.33442 0.34053 0.34821 0.35467 0.36696 0.37781 0.38060 0.38754 0.40571 0.42607 0.43057 0.45100 0.45553 0.46555 0.48378 0.48824 0.49339 0.50271 0.50893 0.52106 0.52278 0.53117 0.53473 0.55034 0.55568 0.56751 0.57503 0.58467 0.59391 0.59489 0.60018 0.61846 0.62646 0.62970 0.63174 0.63578 0.64669 0.66033 0.67852 0.69005 0.76892 0.91749 0.92586 0.93708 0.95090 0.96502 0.97466 0.97669 0.99006 0.99668 0.99896 1.00770 1.01475 1.02595 1.03149 1.03783 1.04391 1.05511 1.05918 1.06115 1.06635 1.07118 1.08676 1.08832 1.10635 1.11027 1.12546 1.12906 1.15959 1.18813 1.20344 1.22930 1.24971 1.25746 1.26339 1.28521 1.29386 1.30967 1.31238 1.32856 1.33736 1.34062 1.34765 1.35687 1.36045 1.37464 1.38578 1.40243 1.40606 1.41349 1.41734 1.42777 1.43001 1.43858 1.44754 1.46962 1.47844 1.48420 1.50087 1.50599 1.52513 1.52759 1.54623 1.55208 1.56445 1.57887 1.59060 1.59512 1.61980 1.62962 1.63868 1.66790 1.67531 1.68855 1.69757 1.71072 1.72236 1.74669 1.75065 1.76597 1.77040 1.78300 1.80988 1.82125 1.83432 1.87022 1.97142 1.99542 1.99903 2.00478 2.01817 2.04441 2.07909 2.10066 2.15757 2.18153 2.19589 2.20924 2.24693 2.26833 2.27291 2.27849 2.28693 2.30056 2.33613 2.36434 2.39315 2.41013 2.42579 2.44011 2.45900 2.47180 2.50131 2.51149 2.56119 2.62462 2.65056 2.66899 2.68033 2.69120 2.69594 2.71971 2.72682 2.75498 2.77056 2.78886 2.80531 2.86737 2.93001 3.05046 3.05341 3.06524 3.09467 3.09869 3.10579 3.11753 3.12696 3.13383 3.14558 3.14979 3.15298 3.16691 3.17332 3.19730 3.22616 3.22889 3.27724 3.28577 3.29286 3.29682 3.30713 3.31583 3.32313 3.33707 3.35186 3.50981 3.54014 3.65625 3.67640 3.68635 3.69676 3.71611 3.72427 3.74993 3.78421 3.80342 3.81437 3.83787 3.84217 3.84423 3.86518 3.87082 3.88134 3.88553 3.89582 3.90153 3.90374 3.90998 3.91722 3.93398 3.93854 3.97014 3.99555 4.09667 4.22778 4.25440 4.37012 4.65631 4.68916 4.96029 4.97020 4.98868 4.99692 5.00449 5.02698 5.03155 5.10607 5.17186 5.32386 5.35536 5.36292 5.38561 5.40430 5.41863 5.43433 5.47664 5.56379 5.62829 5.64328 5.65093 5.65757 5.66925 5.67552 5.70976 5.73021 5.79315 6.32287 6.38553 6.39989 6.40245 6.48397 6.51701 6.61456 6.64547 6.71265 14.56737 49.85558 49.87033 49.88345 49.89142 49.89712 49.92992 49.93508 49.95357 49.97476 66.84093 66.85249 66.86699 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 0.861417 -0.381395 -0.363968 -0.366785 0.294087 0.311465 0.361852 0.464200 0.257206 0.344093 0.297677 0.269147 0.405155 0.294791 0.369886 0.278745 0.362455 0.337367 0.513761 0.448113 0.425606 0.303486 -0.815927 -0.590581 -0.621705 -0.625063 -0.666181 -0.655042 -0.645873 -0.706595 -0.761392 -0.00000 -0.5486 2.7587 -3.8452 4.7641 -71.5304 -88.0625 -76.1363 1.0399 -5.7683 -6.5520 7.0460 -9.4861 2.4401 1.0399 -5.7683 -6.5520 47.0457 16.9802 -67.1908 -40.7835 27.4726 -24.9059 0.0015 -10.0815 7.6227 10.9216 -1747.4486 -1338.8884 -760.9369 96.4798 -68.0383 -103.0231 -40.3016 -28.8589 -25.4905 -452.7962 -448.7046 -377.8611 -45.5913 -7.2831 25.1140 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF40 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9941054 RMSD=1.551e-09 Dipole=0.315279,0.7147046,1.7038 Quadrupole=5.0000764,-8.5731461,3.5730696,-1.1450976,-4.1081428,3.0223062 PG=C01 [X(B1F3H18O9)] 0 0.5031772099 -1.7295849532 -0.3736007173 0 0.0920856041 -0.5668532798 0.369499376 0 0.7400287522 -2.7725775871 0.5160495533 0 -0.5375871049 -2.0654929715 -1.2732873906 0 2.0003646967 -2.0066594272 -1.7062665551 0 1.9817750146 1.7103826847 -0.9783614245 0 2.8351827922 -0.9064942493 0.2553968467 0 0.0831611567 1.7277986602 -1.5965276123 0 -0.9524724779 -0.3588352575 1.6930606591 0 1.6314125729 0.3816186134 -1.6808290152 0 -1.485694178 -0.3431005779 3.1584173866 0 3.0457790574 -1.1244685241 1.7655119667 0 -3.0033719748 -0.0476185413 -0.86050724 0 -1.8381794995 -0.8187910979 -1.5698946476 0 -3.1662199175 0.0976635929 1.4053116734 0 -4.5322685555 0.6677583178 0.9129048358 0 0.546819003 2.3249327911 1.2396526991 0 -0.8219784107 1.8073888468 1.7748402241 0 -1.5055009074 1.1633378945 -1.4448462862 0 -0.7955544887 2.1989377731 -0.3203066813 0 2.6847643143 1.083921807 1.0736923377 0 3.0208518077 2.6116641521 1.1581299979 0 1.7158520884 -1.3238808825 -1.0905473171 0 1.5437731474 1.354793301 -1.7740480467 0 -1.5601695951 0.1022347849 2.3085513579 0 3.2594740679 -0.5166532385 1.050338285 0 -2.3684787987 -0.0027515846 -1.6082038848 0 -3.8359334515 0.0413184766 0.6971983258 0 -0.4190674758 2.4716307332 1.1899429501 0 -0.8739387595 1.9892922472 -1.3127780294 0 2.3360683099 1.9934344957 0.8840923729 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 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:.5032,-1.7296,-.3736;.0921,-.5669,.3695;.74,-2.7726,.5161;-.5376,-2.0655,-1.2733;2.0004,-2.0067,-1.7063;1.9818,1.7104,-.9784;2.8352,-.9065,.2554;.0832,1.7278,-1.5965;-.9525,-.3588,1.6931;1.6314,.3816,-1.6808;-1.4857,-.3431,3.1584;3.0458,-1.1245,1.7655;-3.0034,-.0476,-.8605;-1.8382,-.8188,-1.5699;-3.1662,.0977,1.4053;-4.5323,.6678,.9129;.5468,2.3249,1.2397;-.822,1.8074,1.7748;-1.5055,1.1633,-1.4448;-.7956,2.1989,-.3203;2.6848,1.0839,1.0737;3.0209,2.6117,1.1581;1.7159,-1.3239,-1.0905;1.5438,1.3548,-1.774;-1.5602,.1022,2.3086;3.2595,-.5167,1.0503;-2.3685,-.0028,-1.6082;-3.8359,.0413,.6972;-.4191,2.4716,1.1899;-.8739,1.9893,-1.3128;2.3361,1.9934,.8841; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF40 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1109.8927132819 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) -0.0346674167 0.000000 1.439840 0.000000 1.391190 2.303590 0.000000 1.416143 2.311094 2.309545 0.000000 2.023447 3.165971 2.667164 2.575293 0.000000 3.792804 3.251685 4.885911 4.548780 3.787690 0.000000 2.551738 2.766398 2.817779 3.880171 2.399043 3.016374 0.000000 3.691269 3.021716 5.014763 3.857314 4.199272 1.996789 4.235888 0.000000 2.875580 1.698878 3.174282 3.447322 4.794789 4.475262 4.088171 4.030877 0.000000 2.727442 2.733674 3.945858 3.295300 2.416743 1.543317 2.618639 2.053385 4.313684 0.000000 4.284052 3.212089 4.223542 4.848252 6.211697 5.775212 5.235926 5.418435 1.559437 5.801713 0.000000 3.377394 3.314226 3.097403 4.791695 3.731541 4.086236 1.540231 5.311859 4.071543 4.018208 4.804682 0.000000 3.919436 3.371109 4.830462 3.212834 5.439718 5.287357 6.005966 3.636003 3.289947 4.726352 4.306090 6.681902 0.000000 2.782556 2.747844 3.849104 1.825865 4.020454 4.619381 5.017937 3.190200 3.412171 3.673059 4.765235 5.922113 1.567039 0.000000 4.468539 3.482965 4.928271 4.331726 6.387777 5.897848 6.192534 4.714537 2.278567 5.711582 2.468161 6.341316 2.276304 3.384588 0.000000 5.723466 4.817074 6.307973 5.311081 7.529134 6.862705 7.562402 5.359396 3.804928 6.693302 3.917369 7.833634 2.448322 3.953763 1.559988 0.000000 4.363898 3.053912 5.152237 5.173649 5.436352 2.712261 4.080133 2.935211 3.107421 3.671788 3.864087 4.291818 4.758522 4.844045 4.332993 5.352581 0.000000 4.345345 2.906462 5.000051 4.936717 5.884785 3.930720 4.800906 3.491666 2.171691 4.471420 2.641857 4.853393 3.891605 4.372269 2.924924 3.975920 1.558167 0.000000 3.681217 2.972826 4.937504 3.375150 4.733742 3.560612 5.100644 1.692770 3.531191 3.241450 4.843530 6.021180 2.012830 2.013740 3.466562 3.868580 3.573213 3.353861 0.000000 4.137975 2.985521 5.270054 4.377224 5.236898 2.895735 4.812213 1.619522 3.258907 3.323227 4.363459 5.491039 3.195824 3.428589 3.607377 4.222363 2.061872 2.131584 1.685550 0.000000 3.843150 3.153241 4.354945 5.080421 4.212869 2.257780 2.157311 3.783251 3.961648 3.031529 4.875981 2.342207 6.113625 5.573678 5.942785 7.230810 2.477592 3.648597 4.889547 3.911408 0.000000 5.247030 4.393470 5.882557 6.360037 5.529473 2.540981 3.636872 4.123031 4.989722 3.868247 5.748108 3.785264 6.887522 6.543724 6.682900 7.803110 2.491927 3.974234 5.418579 4.113523 1.566551 0.000000 1.466011 2.311157 2.373206 2.379363 0.962416 3.047959 1.799633 3.497777 3.974889 1.806735 5.409762 3.156825 4.894164 3.621606 5.664338 6.857074 4.484452 4.945289 4.085205 4.394392 3.379384 4.716788 0.000000 3.543654 3.224115 4.788083 4.034994 3.392998 0.975401 3.301486 1.517904 4.603108 0.981550 6.032390 4.575068 4.845394 4.025388 5.820029 6.679073 3.319259 4.289083 3.072963 2.880694 3.079750 3.515559 2.769852 0.000000 3.847974 2.633923 4.094939 4.309790 5.765727 5.092672 4.955008 4.537911 0.980158 5.116582 0.962363 4.797338 3.485430 3.995988 1.842623 3.331819 3.243814 1.933216 3.900887 3.448434 4.528581 5.348501 4.931531 5.279297 0.000000 3.331063 3.240125 3.423779 4.713366 3.377032 3.272282 0.981800 4.704511 4.263624 3.304051 5.195261 0.962589 6.564645 5.739598 6.464746 7.882447 3.933058 4.752297 5.635007 5.069158 1.700787 3.139256 2.760032 3.797776 5.019471 0.000000 3.571079 3.206852 4.674100 2.778351 4.807500 4.717652 5.600701 3.000913 3.609739 4.018973 4.859612 6.477221 0.981913 0.973964 3.118934 3.389330 4.693332 4.136818 1.459857 2.996699 5.823117 6.597928 4.323784 4.144412 4.000670 6.245462 0.000000 4.807348 3.988307 5.374966 4.381844 6.635754 6.280048 6.752579 4.844037 3.076721 5.971825 3.424763 7.061042 1.768478 3.141738 0.976276 0.961165 4.971687 3.655714 3.358303 3.864523 6.614247 7.337209 5.990169 6.064117 2.789134 7.126068 2.733175 0.000000 4.576616 3.188540 5.412888 5.164014 5.856344 3.323415 4.782808 2.927446 2.923899 4.100482 3.596567 5.026765 4.150854 4.522992 3.637162 4.499903 0.978227 0.972450 3.135934 1.580177 3.401914 3.442915 4.915732 3.726300 2.857873 4.741413 4.213359 4.221870 0.000000 4.075359 3.208916 5.350225 4.068903 4.938024 2.888724 4.960074 1.031956 3.815093 2.999477 5.079950 5.876697 2.981282 2.980134 4.027508 4.481461 2.940427 3.093408 1.048100 1.017396 4.379418 4.654259 4.211119 2.541789 4.140764 5.380445 2.507821 4.075294 2.589048 0.000000 4.336145 3.443158 5.039610 5.420985 4.777385 1.916866 3.008980 3.361492 4.123361 3.110195 5.023726 3.316913 5.976550 5.599554 5.843012 6.995163 1.854111 3.286534 4.568443 3.361528 0.992346 0.962410 3.910045 2.846279 4.559209 2.679712 5.685865 6.476055 2.813004 3.889782 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:-.6502,-1.7307,.012;-.1156,-.4838,-.4703;-.9726,-2.5342,-1.077;.3378,-2.3497,.8158;-2.1892,-2.1334,1.2625;-1.7968,1.6332,1.3368;-2.8802,-.5676,-.4186;.084,1.3325,1.9364;.9661,-.1056,-1.7245;-1.5891,.1582,1.7409;1.5226,.166,-3.1557;-3.0859,-.4405,-1.9397;2.9949,-.5435,.8282;1.7485,-1.3281,1.3636;3.2087,.0593,-1.3564;4.6154,.3752,-.7606;-.2721,2.5568,-.7074;1.0485,2.0313,-1.3459;1.6125,.6588,1.6618;1.0255,1.973,.7848;-2.5232,1.5258,-.7983;-2.7075,3.0626,-.5563;-1.8294,-1.3677,.8038;-1.4087,1.0764,2.0374;1.626,.4126,-2.2312;-3.2513,.021,-1.1113;2.355,-.5949,1.5712;3.8579,-.2108,-.6791;.7025,2.5937,-.632;1.0666,1.5522,1.7101;-2.0908,2.336,-.4222; 0.5323914 0.4226145 0.3529524 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= 1.46D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99410542262 -1012.99410542 1 1.009878716437e+03 -4.621882379941e+03 1.489151512216e+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. 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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 0.861417 -0.381395 -0.363968 -0.366785 0.294087 0.311465 0.361852 0.464200 0.257206 0.344093 0.297677 0.269147 0.405155 0.294791 0.369886 0.278745 0.362455 0.337367 0.513761 0.448113 0.425606 0.303486 -0.815927 -0.590581 -0.621705 -0.625063 -0.666181 -0.655042 -0.645873 -0.706595 -0.761392 -0.00000 -0.5486 2.7587 -3.8452 4.7641 -71.5304 -88.0625 -76.1363 1.0399 -5.7683 -6.5520 7.0460 -9.4861 2.4401 1.0399 -5.7683 -6.5520 47.0457 16.9802 -67.1908 -40.7835 27.4726 -24.9059 0.0015 -10.0815 7.6227 10.9216 -1747.4486 -1338.8884 -760.9369 96.4798 -68.0383 -103.0231 -40.3016 -28.8589 -25.4905 -452.7962 -448.7046 -377.8611 -45.5913 -7.2831 25.1140 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF40 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9941054 RMSD=1.551e-09 Dipole=0.315279,0.7147046,1.7038 Quadrupole=5.0000764,-8.5731461,3.5730696,-1.1450976,-4.1081428,3.0223062 PG=C01[X(B1F3H18O9)] 0 0.5031772099 -1.7295849532 -0.3736007173 0 0.0920856041 -0.5668532798 0.369499376 0 0.7400287522 -2.7725775871 0.5160495533 0 -0.5375871049 -2.0654929715 -1.2732873906 0 2.0003646967 -2.0066594272 -1.7062665551 0 1.9817750146 1.7103826847 -0.9783614245 0 2.8351827922 -0.9064942493 0.2553968467 0 0.0831611567 1.7277986602 -1.5965276123 0 -0.9524724779 -0.3588352575 1.6930606591 0 1.6314125729 0.3816186134 -1.6808290152 0 -1.485694178 -0.3431005779 3.1584173866 0 3.0457790574 -1.1244685241 1.7655119667 0 -3.0033719748 -0.0476185413 -0.86050724 0 -1.8381794995 -0.8187910979 -1.5698946476 0 -3.1662199175 0.0976635929 1.4053116734 0 -4.5322685555 0.6677583178 0.9129048358 0 0.546819003 2.3249327911 1.2396526991 0 -0.8219784107 1.8073888468 1.7748402241 0 -1.5055009074 1.1633378945 -1.4448462862 0 -0.7955544887 2.1989377731 -0.3203066813 0 2.6847643143 1.083921807 1.0736923377 0 3.0208518077 2.6116641521 1.1581299979 0 1.7158520884 -1.3238808825 -1.0905473171 0 1.5437731474 1.354793301 -1.7740480467 0 -1.5601695951 0.1022347849 2.3085513579 0 3.2594740679 -0.5166532385 1.050338285 0 -2.3684787987 -0.0027515846 -1.6082038848 0 -3.8359334515 0.0413184766 0.6971983258 0 -0.4190674758 2.4716307332 1.1899429501 0 -0.8739387595 1.9892922472 -1.3127780294 0 2.3360683099 1.9934344957 0.8840923729 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 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5032,-1.7296,-.3736;.0921,-.5669,.3695;.74,-2.7726,.5161;-.5376,-2.0655,-1.2733;2.0004,-2.0067,-1.7063;1.9818,1.7104,-.9784;2.8352,-.9065,.2554;.0832,1.7278,-1.5965;-.9525,-.3588,1.6931;1.6314,.3816,-1.6808;-1.4857,-.3431,3.1584;3.0458,-1.1245,1.7655;-3.0034,-.0476,-.8605;-1.8382,-.8188,-1.5699;-3.1662,.0977,1.4053;-4.5323,.6678,.9129;.5468,2.3249,1.2397;-.822,1.8074,1.7748;-1.5055,1.1633,-1.4448;-.7956,2.1989,-.3203;2.6848,1.0839,1.0737;3.0209,2.6117,1.1581;1.7159,-1.3239,-1.0905;1.5438,1.3548,-1.774;-1.5602,.1022,2.3086;3.2595,-.5167,1.0503;-2.3685,-.0028,-1.6082;-3.8359,.0413,.6972;-.4191,2.4716,1.1899;-.8739,1.9893,-1.3128;2.3361,1.9934,.8841; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9-agua-BF3/ CONF40 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1109.8927132819 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) -0.0346674167 0.000000 1.439840 0.000000 1.391190 2.303590 0.000000 1.416143 2.311094 2.309545 0.000000 2.023447 3.165971 2.667164 2.575293 0.000000 3.792804 3.251685 4.885911 4.548780 3.787690 0.000000 2.551738 2.766398 2.817779 3.880171 2.399043 3.016374 0.000000 3.691269 3.021716 5.014763 3.857314 4.199272 1.996789 4.235888 0.000000 2.875580 1.698878 3.174282 3.447322 4.794789 4.475262 4.088171 4.030877 0.000000 2.727442 2.733674 3.945858 3.295300 2.416743 1.543317 2.618639 2.053385 4.313684 0.000000 4.284052 3.212089 4.223542 4.848252 6.211697 5.775212 5.235926 5.418435 1.559437 5.801713 0.000000 3.377394 3.314226 3.097403 4.791695 3.731541 4.086236 1.540231 5.311859 4.071543 4.018208 4.804682 0.000000 3.919436 3.371109 4.830462 3.212834 5.439718 5.287357 6.005966 3.636003 3.289947 4.726352 4.306090 6.681902 0.000000 2.782556 2.747844 3.849104 1.825865 4.020454 4.619381 5.017937 3.190200 3.412171 3.673059 4.765235 5.922113 1.567039 0.000000 4.468539 3.482965 4.928271 4.331726 6.387777 5.897848 6.192534 4.714537 2.278567 5.711582 2.468161 6.341316 2.276304 3.384588 0.000000 5.723466 4.817074 6.307973 5.311081 7.529134 6.862705 7.562402 5.359396 3.804928 6.693302 3.917369 7.833634 2.448322 3.953763 1.559988 0.000000 4.363898 3.053912 5.152237 5.173649 5.436352 2.712261 4.080133 2.935211 3.107421 3.671788 3.864087 4.291818 4.758522 4.844045 4.332993 5.352581 0.000000 4.345345 2.906462 5.000051 4.936717 5.884785 3.930720 4.800906 3.491666 2.171691 4.471420 2.641857 4.853393 3.891605 4.372269 2.924924 3.975920 1.558167 0.000000 3.681217 2.972826 4.937504 3.375150 4.733742 3.560612 5.100644 1.692770 3.531191 3.241450 4.843530 6.021180 2.012830 2.013740 3.466562 3.868580 3.573213 3.353861 0.000000 4.137975 2.985521 5.270054 4.377224 5.236898 2.895735 4.812213 1.619522 3.258907 3.323227 4.363459 5.491039 3.195824 3.428589 3.607377 4.222363 2.061872 2.131584 1.685550 0.000000 3.843150 3.153241 4.354945 5.080421 4.212869 2.257780 2.157311 3.783251 3.961648 3.031529 4.875981 2.342207 6.113625 5.573678 5.942785 7.230810 2.477592 3.648597 4.889547 3.911408 0.000000 5.247030 4.393470 5.882557 6.360037 5.529473 2.540981 3.636872 4.123031 4.989722 3.868247 5.748108 3.785264 6.887522 6.543724 6.682900 7.803110 2.491927 3.974234 5.418579 4.113523 1.566551 0.000000 1.466011 2.311157 2.373206 2.379363 0.962416 3.047959 1.799633 3.497777 3.974889 1.806735 5.409762 3.156825 4.894164 3.621606 5.664338 6.857074 4.484452 4.945289 4.085205 4.394392 3.379384 4.716788 0.000000 3.543654 3.224115 4.788083 4.034994 3.392998 0.975401 3.301486 1.517904 4.603108 0.981550 6.032390 4.575068 4.845394 4.025388 5.820029 6.679073 3.319259 4.289083 3.072963 2.880694 3.079750 3.515559 2.769852 0.000000 3.847974 2.633923 4.094939 4.309790 5.765727 5.092672 4.955008 4.537911 0.980158 5.116582 0.962363 4.797338 3.485430 3.995988 1.842623 3.331819 3.243814 1.933216 3.900887 3.448434 4.528581 5.348501 4.931531 5.279297 0.000000 3.331063 3.240125 3.423779 4.713366 3.377032 3.272282 0.981800 4.704511 4.263624 3.304051 5.195261 0.962589 6.564645 5.739598 6.464746 7.882447 3.933058 4.752297 5.635007 5.069158 1.700787 3.139256 2.760032 3.797776 5.019471 0.000000 3.571079 3.206852 4.674100 2.778351 4.807500 4.717652 5.600701 3.000913 3.609739 4.018973 4.859612 6.477221 0.981913 0.973964 3.118934 3.389330 4.693332 4.136818 1.459857 2.996699 5.823117 6.597928 4.323784 4.144412 4.000670 6.245462 0.000000 4.807348 3.988307 5.374966 4.381844 6.635754 6.280048 6.752579 4.844037 3.076721 5.971825 3.424763 7.061042 1.768478 3.141738 0.976276 0.961165 4.971687 3.655714 3.358303 3.864523 6.614247 7.337209 5.990169 6.064117 2.789134 7.126068 2.733175 0.000000 4.576616 3.188540 5.412888 5.164014 5.856344 3.323415 4.782808 2.927446 2.923899 4.100482 3.596567 5.026765 4.150854 4.522992 3.637162 4.499903 0.978227 0.972450 3.135934 1.580177 3.401914 3.442915 4.915732 3.726300 2.857873 4.741413 4.213359 4.221870 0.000000 4.075359 3.208916 5.350225 4.068903 4.938024 2.888724 4.960074 1.031956 3.815093 2.999477 5.079950 5.876697 2.981282 2.980134 4.027508 4.481461 2.940427 3.093408 1.048100 1.017396 4.379418 4.654259 4.211119 2.541789 4.140764 5.380445 2.507821 4.075294 2.589048 0.000000 4.336145 3.443158 5.039610 5.420985 4.777385 1.916866 3.008980 3.361492 4.123361 3.110195 5.023726 3.316913 5.976550 5.599554 5.843012 6.995163 1.854111 3.286534 4.568443 3.361528 0.992346 0.962410 3.910045 2.846279 4.559209 2.679712 5.685865 6.476055 2.813004 3.889782 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:-.6502,-1.7307,.012;-.1156,-.4838,-.4703;-.9726,-2.5342,-1.077;.3378,-2.3497,.8158;-2.1892,-2.1334,1.2625;-1.7968,1.6332,1.3368;-2.8802,-.5676,-.4186;.084,1.3325,1.9364;.9661,-.1056,-1.7245;-1.5891,.1582,1.7409;1.5226,.166,-3.1557;-3.0859,-.4405,-1.9397;2.9949,-.5435,.8282;1.7485,-1.3281,1.3636;3.2087,.0593,-1.3564;4.6154,.3752,-.7606;-.2721,2.5568,-.7074;1.0485,2.0313,-1.3459;1.6125,.6588,1.6618;1.0255,1.973,.7848;-2.5232,1.5258,-.7983;-2.7075,3.0626,-.5563;-1.8294,-1.3677,.8038;-1.4087,1.0764,2.0374;1.626,.4126,-2.2312;-3.2513,.021,-1.1113;2.355,-.5949,1.5712;3.8579,-.2108,-.6791;.7025,2.5937,-.632;1.0666,1.5522,1.7101;-2.0908,2.336,-.4222; 0.5323914 0.4226145 0.3529524 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= 3.68D-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 -1013.00140914623 -1013.04358284857 -0.042173702343 -1013.04379264360 -0.000209795030 -1013.04409259237 -0.000299948768 -1013.04411023937 -0.000017647004 -1013.04411170954 -0.000001470172 -1013.04411183782 -0.000000128281 -1013.04411185523 -0.000000017410 -1013.04411185538 -0.000000000145 -1013.04411185545 -0.000000000070 -1013.04411186 10 1.009731641257e+03 -4.622151241712e+03 1.489517442734e+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. PT3010.400S Wed Mar 13 19:10:53 2024 -24.64866 -24.63911 -24.62737 -19.17678 -19.16459 -19.15363 -19.14402 -19.14050 -19.14030 -19.13685 -19.13587 -19.13176 -6.84424 -1.19412 -1.15430 -1.14437 -1.08324 -1.05384 -1.04575 -1.03477 -1.03007 -1.02644 -1.02406 -1.01825 -1.00960 -0.59377 -0.58474 -0.57480 -0.56801 -0.56744 -0.55760 -0.55453 -0.55043 -0.54700 -0.54357 -0.52135 -0.49575 -0.49336 -0.45649 -0.45253 -0.44053 -0.43444 -0.42931 -0.41718 -0.41401 -0.41106 -0.40523 -0.39889 -0.39120 -0.38610 -0.38355 -0.36543 -0.36008 -0.35873 -0.35104 -0.34387 -0.33936 -0.33810 -0.33624 -0.33272 -0.32754 -0.02342 -0.00219 0.01181 0.01835 0.03783 0.05016 0.05460 0.06706 0.07918 0.09489 0.10110 0.10631 0.11053 0.11560 0.12228 0.12903 0.13213 0.13786 0.14831 0.14965 0.15356 0.15894 0.16341 0.16494 0.16974 0.17782 0.18632 0.19335 0.19658 0.20099 0.20494 0.20921 0.21518 0.21763 0.22345 0.22888 0.23184 0.23962 0.24299 0.24650 0.24798 0.24933 0.25612 0.26385 0.27002 0.27488 0.27625 0.28113 0.28419 0.29229 0.29944 0.30165 0.30784 0.31209 0.31575 0.32374 0.33258 0.33644 0.34208 0.35885 0.37071 0.37140 0.37471 0.39127 0.40403 0.41728 0.42096 0.42733 0.43042 0.43905 0.45435 0.46290 0.47094 0.47684 0.48599 0.48846 0.49313 0.50536 0.50860 0.51253 0.51823 0.52767 0.53316 0.53795 0.54243 0.54663 0.55524 0.56036 0.56739 0.57232 0.57639 0.58759 0.59932 0.61008 0.61338 0.61738 0.62408 0.63477 0.64446 0.65015 0.65307 0.67693 0.68307 0.69092 0.70516 0.71763 0.72771 0.73346 0.74018 0.74810 0.75429 0.77856 0.78030 0.79310 0.79949 0.81273 0.82297 0.83138 0.83658 0.84937 0.86038 0.86537 0.87545 0.88053 0.88922 0.89953 0.90429 0.91093 0.91753 0.92388 0.93227 0.94000 0.94480 0.95336 0.95639 0.96157 0.96839 0.97554 0.97814 0.98727 0.99297 1.00001 1.00705 1.00894 1.01604 1.02151 1.02632 1.03505 1.04620 1.05017 1.05689 1.06631 1.06927 1.07668 1.08716 1.09442 1.09962 1.10664 1.10982 1.11457 1.12353 1.12766 1.13936 1.14325 1.15307 1.15829 1.16723 1.18541 1.19762 1.20206 1.20301 1.21424 1.21682 1.23373 1.24039 1.24460 1.26422 1.27141 1.28001 1.28359 1.29251 1.29460 1.30497 1.31073 1.32250 1.32462 1.33966 1.35227 1.35983 1.37155 1.37301 1.38461 1.38915 1.39581 1.40104 1.41045 1.41823 1.42227 1.43060 1.43743 1.44030 1.45073 1.46472 1.47253 1.48259 1.49577 1.50632 1.50908 1.52402 1.53040 1.53728 1.54105 1.55583 1.55932 1.57104 1.57630 1.58829 1.60315 1.60918 1.61964 1.62935 1.63795 1.64577 1.65406 1.66922 1.67291 1.69155 1.71097 1.71890 1.72708 1.75016 1.75843 1.76757 1.77493 1.79035 1.81072 1.81710 1.82476 1.86232 1.87641 1.88578 1.91542 1.91956 1.92942 1.94943 1.98718 1.99741 2.02079 2.04036 2.05813 2.08734 2.11139 2.12869 2.13989 2.15948 2.17428 2.17464 2.20071 2.22548 2.24674 2.26162 2.28142 2.29226 2.32186 2.33506 2.37823 2.39934 2.46788 2.53805 2.58770 2.60893 2.68953 2.69238 2.70502 2.71068 2.72459 2.74821 2.75324 2.76682 2.78207 2.79718 2.81845 2.82692 2.85497 2.87011 2.88316 2.89575 2.90573 2.93612 2.95934 2.99065 3.00868 3.04400 3.07850 3.12745 3.14478 3.15036 3.17554 3.19103 3.20487 3.22431 3.23498 3.24270 3.26634 3.28875 3.30777 3.31536 3.33396 3.34554 3.35131 3.35666 3.36671 3.37407 3.38803 3.39503 3.40129 3.41592 3.42867 3.43507 3.44330 3.45468 3.46431 3.47117 3.47196 3.47899 3.48197 3.50486 3.50905 3.51551 3.52675 3.53696 3.54935 3.55551 3.56359 3.58817 3.59573 3.61270 3.62617 3.66243 3.75069 3.77922 3.78738 3.80073 3.84629 3.85136 3.87100 3.90708 3.97429 3.98141 3.98695 4.02395 4.02949 4.03232 4.04857 4.09714 4.10405 4.10888 4.13863 4.14216 4.15155 4.16958 4.17211 4.20660 4.22912 4.23935 4.24296 4.26446 4.31343 4.32960 4.33608 4.33813 4.34269 4.35217 4.36625 4.37435 4.40002 4.42018 4.61334 4.61636 4.62294 4.62785 4.64875 4.66398 4.67730 4.69140 4.70218 4.71508 4.72164 4.72998 4.74128 4.75434 4.75995 4.77417 4.80496 4.80915 4.82910 4.83739 4.84635 4.85946 4.87514 4.87740 4.90305 4.90674 4.93158 4.93762 4.96815 4.99347 5.00601 5.02505 5.04366 5.05076 5.06593 5.07168 5.08866 5.09847 5.10456 5.11094 5.12521 5.13968 5.14613 5.14898 5.15889 5.16802 5.18220 5.20063 5.21067 5.22211 5.23559 5.25378 5.25442 5.26946 5.27990 5.29509 5.30593 5.31233 5.31553 5.32707 5.33886 5.35024 5.35904 5.37409 5.38538 5.39438 5.39718 5.41422 5.42606 5.42986 5.44070 5.44335 5.45265 5.46133 5.48975 5.49325 5.49989 5.50935 5.51589 5.52425 5.53611 5.55526 5.56623 5.56898 5.58034 5.58623 5.59526 5.61293 5.61501 5.62625 5.63586 5.64989 5.68344 5.69847 5.71203 5.73170 5.73454 5.74540 5.74871 5.77430 5.77751 5.79724 5.81742 5.83266 5.87423 5.88660 5.90726 5.92953 5.96818 6.16591 6.42533 6.49914 6.51043 6.53872 6.58471 6.63655 6.65650 6.66397 6.66594 6.68247 6.68411 6.70984 6.71520 6.75724 6.75852 6.76948 6.85267 6.87023 6.90328 6.93134 6.93887 6.95321 6.96333 6.98159 6.99139 6.99811 7.00487 7.00902 7.01698 7.02350 7.04045 7.04504 7.07139 7.09030 7.11867 7.12589 7.14689 7.16401 7.18205 7.26086 7.35906 7.39489 7.40283 7.45670 7.48606 7.68224 8.03141 8.09636 14.33468 14.34879 14.35250 14.37743 14.38433 14.38709 14.39739 14.40206 14.40519 14.40988 14.41383 14.42167 14.42763 14.43441 14.43529 14.44328 14.44834 14.45018 14.46187 14.47316 14.47775 14.48101 14.49072 14.49839 14.51713 14.52645 14.59095 14.64984 14.65451 14.65715 14.65830 14.68007 14.68203 14.69117 14.69981 14.80645 14.88499 14.98946 15.03419 15.03720 15.04436 15.05337 15.05923 15.06370 15.07337 16.04534 19.35993 19.36137 19.37604 19.38278 19.39642 19.40445 19.44827 19.45485 19.46646 19.49778 19.54049 19.58179 19.62065 19.65307 19.69348 49.98096 49.99980 50.00967 50.01848 50.02929 50.05882 50.06019 50.07683 50.17320 67.00402 67.08313 67.09056 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 1.144379 -0.363771 -0.449676 -0.400348 0.248418 0.313797 0.401426 0.551491 0.349879 0.384476 0.263066 0.240710 0.413025 0.308541 0.388049 0.235294 0.379787 0.327814 0.644634 0.526665 0.480745 0.257554 -0.974799 -0.683076 -0.660719 -0.656899 -0.737995 -0.634082 -0.697547 -0.862801 -0.738036 -0.00000 -0.4142 2.8850 -3.5108 4.5630 -70.8344 -87.0043 -75.4206 0.8843 -5.4316 -6.2562 6.9187 -9.2512 2.3325 0.8843 -5.4316 -6.2562 46.4464 18.1618 -63.5961 -38.8155 26.6648 -23.5794 0.3832 -9.2287 8.1443 10.7143 -1733.9563 -1325.0690 -753.8944 89.2791 -61.3920 -99.5443 -39.0973 -27.4908 -22.7834 -451.3413 -445.5921 -375.2745 -44.4920 -7.6725 24.8359 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF40 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0441119 RMSD=2.717e-09 Dipole=0.2681125,0.7959853,1.5866003 Quadrupole=4.9287705,-8.3336403,3.4048699,-1.0554461,-3.8560472,2.8480832 PG=C01 [X(B1F3H18O9)] 0 0.5031772099 -1.7295849532 -0.3736007173 0 0.0920856041 -0.5668532798 0.369499376 0 0.7400287522 -2.7725775871 0.5160495533 0 -0.5375871049 -2.0654929715 -1.2732873906 0 2.0003646967 -2.0066594272 -1.7062665551 0 1.9817750146 1.7103826847 -0.9783614245 0 2.8351827922 -0.9064942493 0.2553968467 0 0.0831611567 1.7277986602 -1.5965276123 0 -0.9524724779 -0.3588352575 1.6930606591 0 1.6314125729 0.3816186134 -1.6808290152 0 -1.485694178 -0.3431005779 3.1584173866 0 3.0457790574 -1.1244685241 1.7655119667 0 -3.0033719748 -0.0476185413 -0.86050724 0 -1.8381794995 -0.8187910979 -1.5698946476 0 -3.1662199175 0.0976635929 1.4053116734 0 -4.5322685555 0.6677583178 0.9129048358 0 0.546819003 2.3249327911 1.2396526991 0 -0.8219784107 1.8073888468 1.7748402241 0 -1.5055009074 1.1633378945 -1.4448462862 0 -0.7955544887 2.1989377731 -0.3203066813 0 2.6847643143 1.083921807 1.0736923377 0 3.0208518077 2.6116641521 1.1581299979 0 1.7158520884 -1.3238808825 -1.0905473171 0 1.5437731474 1.354793301 -1.7740480467 0 -1.5601695951 0.1022347849 2.3085513579 0 3.2594740679 -0.5166532385 1.050338285 0 -2.3684787987 -0.0027515846 -1.6082038848 0 -3.8359334515 0.0413184766 0.6971983258 0 -0.4190674758 2.4716307332 1.1899429501 0 -0.8739387595 1.9892922472 -1.3127780294 0 2.3360683099 1.9934344957 0.8840923729