Gaussian 16 GINC-CIBELES2-137 LAMSABHI Optimization 8h2O-BF3/ CONF5 gas EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0169,.6435,-1.0587;.8929,1.5662,-2.0652;.037,-.3546,-1.1837;2.2825,.0475,-1.0432;.8487,1.3683,.2541;.2641,2.2126,.1911;.5658,.8163,1.08;2.4192,-3.0214,-.8194;-1.248,-2.0592,-.6045;.0225,.0568,2.2354;-.9426,.0335,2.1021;-.7251,3.3209,.015;-1.5247,2.8153,-.2812;.3086,-.8752,2.1899;-.4489,3.8503,-.7377;2.5615,-2.4943,-.0303;2.5873,-1.5751,-.3454;-1.6777,-2.4459,.165;-.937,-2.685,.7517;-2.621,1.6302,-.7644;-2.7037,.9961,-.0269;-2.1813,1.1391,-1.4637;.6201,-2.6216,1.7356;1.375,-2.6155,1.0896;.856,-3.2351,2.4342;-2.6104,-.2563,1.2944;-2.3693,-1.123,.8709;-3.4117,-.4026,1.801; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084026/Gau-23571.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084026/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF5/op #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 8h2O-BF3/ CONF5 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 4 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 18 18 19 20 20 21 23 23 26 26 2 3 4 5 17 6 7 12 10 16 18 11 14 26 13 15 20 23 17 24 19 27 23 21 22 26 24 25 27 28 1.371 1.4043 1.399 1.5089 1.7924 1.0288 1.0329 1.4959 1.4856 0.9595 0.9625 0.9745 0.976 1.8757 0.9913 0.9608 1.6852 1.8312 0.972 1.636 0.9747 1.6513 1.8429 0.9761 0.961 1.8229 0.9936 0.9592 0.9943 0.9592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 7 7 11 10 6 6 13 8 8 17 9 9 19 18 13 13 21 14 14 14 19 19 24 11 11 11 21 21 27 1 1 1 1 1 1 4 5 5 5 10 10 10 11 12 12 12 16 16 16 18 18 18 19 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 17 6 7 7 11 14 14 26 13 15 15 17 24 24 19 27 27 23 21 22 22 19 24 25 24 25 25 21 27 28 27 28 28 110.4804 112.1311 107.7772 109.2308 109.9383 107.2089 122.9443 113.844 118.0014 109.3834 105.547 110.1628 105.1362 160.5941 100.9946 108.0821 106.1881 104.8782 114.4979 108.1327 103.9148 101.9353 104.9174 162.7428 107.1767 105.6842 104.8698 91.2367 106.5427 118.1055 107.1624 125.0722 106.8873 104.5676 95.8805 122.6056 107.6113 116.4136 107.1348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 12 10 4 20 16 18 5 5 12 10 4 20 16 18 6 7 13 14 17 21 24 27 6 7 13 14 17 21 24 27 12 10 20 23 16 26 23 26 12 10 20 23 16 26 23 26 2 8 1 1 9 1 1 1 2 8 1 1 9 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.0354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.675 166.443 170.8401 168.2919 171.7591 175.2274 170.2285 172.5447 184.89 175.4639 190.2682 176.9087 180.7606 179.4847 184.8568 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 14 7 7 7 11 11 11 10 10 10 6 6 15 15 8 8 8 17 17 17 9 27 9 9 9 19 19 19 18 18 18 13 13 13 22 22 22 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 4 4 4 5 5 5 5 5 5 16 16 10 10 10 10 12 12 12 12 11 11 23 23 23 23 23 23 26 26 26 20 20 20 20 23 23 23 23 23 23 19 19 26 26 26 26 26 26 23 23 23 26 26 26 26 26 26 17 17 17 6 7 6 7 6 7 8 24 11 14 11 14 13 15 13 15 26 26 19 24 25 19 24 25 21 27 28 21 22 21 22 14 19 25 14 19 25 23 23 11 21 28 11 21 28 14 24 25 11 27 28 11 27 28 -155.1757 -32.362 86.7246 27.5751 157.8143 -92.9002 37.339 148.47 -81.2908 89.8561 -29.1634 -81.3883 30.9929 48.4407 160.8219 59.8571 -50.2801 -71.4777 178.3851 55.0071 -61.4735 -85.5612 21.4348 144.0132 23.7005 130.6965 -106.725 -71.161 38.7785 153.4536 57.2633 -51.8795 167.1745 58.0317 -132.9281 -37.561 99.6226 -17.4727 77.8943 -144.9221 47.6763 -58.9717 -83.332 21.8187 150.8013 23.3429 128.4937 -102.5237 37.7976 -69.9446 164.0185 -23.0464 -122.9972 116.18 86.6767 -13.2741 -134.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 372 A 360 A 560 372 952.7394231255 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.76D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 37 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00124 0.00199 0.00268 0.00396 0.00425 0.00461 0.00596 0.00794 0.01001 0.01312 0.01460 0.01651 0.01747 0.02006 0.02102 0.02358 0.02679 0.02831 0.03094 0.03236 0.03455 0.03664 0.03937 0.04217 0.04714 0.05026 0.05101 0.05229 0.05424 0.05748 0.06013 0.06280 0.06595 0.06870 0.07106 0.07286 0.07596 0.07964 0.08248 0.08608 0.08965 0.09133 0.09234 0.09684 0.09814 0.10026 0.10539 0.10876 0.11700 0.11756 0.13057 0.13943 0.15304 0.18658 0.18957 0.21708 0.22081 0.28326 0.39346 0.40738 0.41537 0.43497 0.46573 0.46764 0.48246 0.48906 0.50121 0.50368 0.51410 0.52001 0.54052 0.54682 0.55384 0.55485 0.55638 0.55673 0.58876 -2.03472491e-08 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 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 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 2.59168 2.70033 2.65077 2.85769 3.32623 1.92636 1.93765 2.92610 2.88212 1.81740 1.83227 1.84570 1.84659 3.54202 1.87248 1.81886 3.24467 3.49583 1.84142 3.18856 1.84082 3.19811 3.57841 1.84414 1.82781 3.55413 1.87170 1.81808 1.87889 1.81800 1.93244 1.97821 1.88040 1.89787 1.89483 1.87768 2.41974 1.96478 2.02258 1.90471 1.91353 1.97475 1.84398 2.80615 1.75196 2.00970 1.86923 1.85354 2.15328 1.90323 1.82456 1.79594 1.88187 2.80142 1.94901 1.82362 1.81339 1.49595 1.92049 2.08632 1.81769 2.23612 1.86931 1.73941 1.62947 2.21964 1.81362 2.09536 1.87897 3.13269 3.18064 2.84747 2.98219 2.96934 2.86799 2.95304 2.86807 2.96289 3.19924 3.01092 3.29121 3.20862 3.20703 3.12112 3.24822 -2.83471 -0.67755 1.37147 0.63253 2.84215 -1.46107 0.74855 2.77112 -1.30244 1.96333 -0.34557 -1.37424 0.67085 0.83648 2.88158 0.98417 -0.99042 -1.22148 3.08712 1.00705 -1.12633 -1.42897 0.35531 2.57176 0.58944 2.37371 -1.69302 -1.24219 0.58575 2.59649 1.21786 -0.67436 -3.02361 1.36736 -2.55575 -1.01792 1.41947 -0.41455 1.12328 -2.72252 0.84605 -1.05643 -1.27185 0.45349 2.75369 0.60712 2.33247 -1.65052 0.45442 -1.45843 2.63118 -0.52873 -2.17864 2.00702 1.34288 -0.30702 -2.40455 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00004 0.00012 -0.00001 -0.00002 0.00004 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00011 0.00000 0.00000 0.00007 0.00000 -0.00000 0.00008 0.00000 0.00004 0.00004 -0.00000 0.00000 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00005 -0.00001 -0.00003 0.00001 -0.00008 -0.00001 -0.00003 0.00019 0.00012 0.00001 0.00008 0.00004 -0.00001 0.00001 -0.00003 0.00001 -0.00002 -0.00013 0.00007 0.00002 0.00005 -0.00001 -0.00015 -0.00000 0.00007 0.00011 -0.00001 0.00000 -0.00001 0.00001 -0.00005 -0.00001 -0.00013 -0.00002 -0.00004 -0.00002 -0.00003 -0.00006 -0.00001 -0.00003 -0.00020 0.00014 0.00004 0.00005 -0.00063 -0.00060 -0.00063 -0.00009 -0.00011 -0.00008 -0.00011 -0.00007 -0.00009 0.00087 0.00061 0.00008 0.00012 0.00010 0.00014 0.00003 0.00006 0.00004 0.00007 0.00013 0.00006 0.00009 0.00012 0.00002 0.00012 0.00015 0.00005 -0.00027 -0.00017 -0.00014 0.00003 0.00003 -0.00007 -0.00007 -0.00035 -0.00040 -0.00031 -0.00012 -0.00016 -0.00008 0.00027 0.00016 0.00005 -0.00011 -0.00002 0.00009 -0.00007 0.00002 -0.00027 -0.00013 -0.00017 0.00009 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3.13275 3.18059 2.84746 2.98229 2.96933 2.86805 2.95295 2.86806 2.96286 3.19915 3.01096 3.29122 3.20828 3.20724 3.12118 3.24826 -2.83533 -0.67815 1.37086 0.63230 2.84193 -1.46128 0.74835 2.77090 -1.30265 1.96420 -0.34502 -1.37419 0.67092 0.83657 2.88168 0.98428 -0.99023 -1.22139 3.08729 1.00725 -1.12618 -1.42884 0.35545 2.57171 0.58957 2.37386 -1.69307 -1.24255 0.58555 2.59633 1.21784 -0.67435 -3.02382 1.36718 -2.55604 -1.01823 1.41931 -0.41460 1.12321 -2.72244 0.84632 -1.05632 -1.27176 0.45338 2.75369 0.60727 2.33241 -1.65046 0.45412 -1.45851 2.63104 -0.52857 -2.17848 2.00710 1.34298 -0.30692 -2.40452 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000003 0.000844 0.000214 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.017276e-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 1 1 1 1 4 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 18 18 19 20 20 21 23 23 26 26 2 3 4 5 17 6 7 12 10 16 18 11 14 26 13 15 20 23 17 24 19 27 23 21 22 26 24 25 27 28 1.3715 1.429 1.4027 1.5122 1.7602 1.0194 1.0254 1.5484 1.5252 0.9617 0.9696 0.9767 0.9772 1.8744 0.9909 0.9625 1.717 1.8499 0.9744 1.6873 0.9741 1.6924 1.8936 0.9759 0.9672 1.8808 0.9905 0.9621 0.9943 0.962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 7 7 11 10 6 6 13 8 8 17 9 9 19 18 13 13 21 14 14 14 19 19 24 11 11 11 21 21 27 1 1 1 1 1 1 4 5 5 5 10 10 10 11 12 12 12 16 16 16 18 18 18 19 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 17 6 7 7 11 14 14 26 13 15 15 17 24 24 19 27 27 23 21 22 22 19 24 25 24 25 25 21 27 28 27 28 28 110.7206 113.3431 107.7388 108.7398 108.5659 107.5832 138.6407 112.5738 115.8854 109.1318 109.637 113.1448 105.6522 160.7804 100.3801 115.1472 107.0992 106.2003 123.3738 109.0468 104.5395 102.8996 107.8232 160.5095 111.6701 104.4859 103.8998 85.7117 110.0362 119.5371 104.1459 128.1202 107.1038 99.6611 93.3617 127.1763 103.9125 120.0551 107.6571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 12 10 4 20 16 18 5 5 12 10 4 20 16 6 7 13 14 17 21 24 27 6 7 13 14 17 21 24 12 10 20 23 16 26 23 26 12 10 20 23 16 26 23 2 8 1 1 9 1 1 1 2 8 1 1 9 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.4898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.2375 163.1481 170.8671 170.1308 164.3238 169.1966 164.3281 169.7608 183.3029 172.5131 188.5723 183.8405 183.7495 178.8273 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 14 7 7 7 11 11 11 10 10 10 6 6 15 15 8 8 8 17 17 17 9 27 9 9 9 19 19 19 18 18 18 13 13 13 22 22 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 20 20 20 20 20 4 4 4 5 5 5 5 5 5 16 16 10 10 10 10 12 12 12 12 11 11 23 23 23 23 23 23 26 26 26 20 20 20 20 23 23 23 23 23 23 19 19 26 26 26 26 26 26 23 23 23 26 26 26 26 26 17 17 17 6 7 6 7 6 7 8 24 11 14 11 14 13 15 13 15 26 26 19 24 25 19 24 25 21 27 28 21 22 21 22 14 19 25 14 19 25 23 23 11 21 28 11 21 28 14 24 25 11 27 28 11 27 -162.4171 -38.8209 78.5795 36.2413 162.8431 -83.713 42.8889 158.7736 -74.6245 112.4904 -19.8 -78.7382 38.4371 47.9269 165.1022 56.3887 -56.7471 -69.9855 176.8787 57.6994 -64.5342 -81.874 20.3576 147.3511 33.7722 136.0038 -97.0027 -71.1721 33.5612 148.7678 69.7781 -38.6378 -173.2402 78.3439 -146.4336 -58.3228 81.3294 -23.7519 64.359 -155.9889 48.4753 -60.5292 -72.8716 25.9833 157.775 34.7855 133.6405 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.62D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 -1.14201296e+00 1.34787121e+00 -1.70647967e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.002303224 0.002752576 0.002014598 -0.001249775 0.006867711 -0.004447224 -0.007618156 -0.006923638 0.002634041 0.005646228 -0.005137627 0.001286026 -0.000745988 0.001410218 0.002707881 0.001807014 -0.002869037 -0.000513643 0.001079466 0.001505290 -0.003552194 0.000516761 -0.002081524 -0.002893257 0.002832706 0.002065370 -0.003895204 0.000673422 0.000453628 0.001592645 -0.002479631 -0.000298911 0.000013229 -0.000390519 0.001075889 0.001570120 -0.000879559 0.000830650 -0.000663080 -0.000157141 -0.002166017 0.000482639 0.000288384 0.002624526 -0.001757458 0.000003012 -0.000728538 0.002279139 0.000586455 0.004105643 -0.002219672 -0.002496758 -0.000435491 0.001026407 0.002210634 -0.001005743 0.001038580 -0.000687157 0.002640600 0.000815210 -0.000719104 -0.002220995 0.001544248 0.001503751 -0.002380152 -0.002967945 -0.002718128 0.002167846 0.000160193 0.001572312 -0.000946504 -0.000302683 0.000800611 -0.002200671 0.002397711 0.001933400 0.003273948 0.000179686 -0.000676265 -0.001993968 -0.000259486 -0.002939199 -0.000385077 0.001729495 0.007618156 0.002437524 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.514563832608 -936.514564017144 -0.000000184536 -936.514564017729 -0.000000000585 -936.514564019325 -0.000000001595 -936.514564019365 -0.000000000040 -936.514564019 5 9.336453362312e+02 -4.122700674664e+03 1.301662917523e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT22714.900S Fri May 5 10:37:17 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.942516 -0.388911 -0.413329 -0.381541 -0.869381 0.521925 0.529172 0.269595 0.262940 -0.647506 0.332353 -0.678961 0.414283 0.368648 0.278106 -0.602561 0.318745 -0.545169 0.341839 -0.577974 0.365099 0.251296 -0.799580 0.453753 0.306207 -0.765343 0.408395 0.305383 -0.00000 -24.65986 -24.65825 -24.64418 -19.17426 -19.16085 -19.15487 -19.15462 -19.14602 -19.14288 -19.13818 -19.13209 -6.87593 -1.21299 -1.17166 -1.16609 -1.07589 -1.05596 -1.04754 -1.03972 -1.03713 -1.02870 -1.02306 -1.01725 -0.60369 -0.59649 -0.58027 -0.57247 -0.56743 -0.56112 -0.55475 -0.55348 -0.54280 -0.53302 -0.51498 -0.50333 -0.46584 -0.45281 -0.44212 -0.43274 -0.43031 -0.41891 -0.41683 -0.41015 -0.40650 -0.40026 -0.39292 -0.38446 -0.37960 -0.37419 -0.35915 -0.35142 -0.34928 -0.34532 -0.34262 -0.33397 -0.32742 -0.02036 0.00081 0.01555 0.02476 0.03916 0.05593 0.06213 0.07462 0.08440 0.09650 0.10221 0.10300 0.11367 0.12510 0.12606 0.13557 0.13856 0.14886 0.15336 0.15779 0.16492 0.16681 0.17405 0.18612 0.18863 0.18967 0.20068 0.20230 0.20444 0.21600 0.21922 0.22135 0.22677 0.23285 0.23432 0.24379 0.25248 0.25667 0.25987 0.26084 0.26275 0.27122 0.27693 0.28128 0.29092 0.29477 0.29854 0.30480 0.30672 0.31608 0.32639 0.33500 0.34465 0.34760 0.35840 0.37232 0.38194 0.39620 0.40303 0.41224 0.42989 0.44336 0.45658 0.46275 0.47776 0.49181 0.49231 0.50405 0.51535 0.51540 0.52625 0.53924 0.54202 0.55593 0.57091 0.57673 0.58355 0.59099 0.59551 0.60350 0.62055 0.62659 0.63411 0.64625 0.65379 0.68516 0.69178 0.77766 0.92798 0.93282 0.94316 0.94824 0.95914 0.96639 0.96877 0.97980 0.99315 1.00161 1.00433 1.00886 1.02561 1.03258 1.03439 1.03916 1.04527 1.05034 1.06584 1.07323 1.08853 1.09751 1.11137 1.12202 1.15109 1.18347 1.21454 1.22999 1.25119 1.25813 1.26879 1.27882 1.29135 1.30029 1.31245 1.31567 1.32637 1.34240 1.34431 1.35193 1.36741 1.38269 1.38852 1.39740 1.40589 1.42058 1.42145 1.43142 1.44711 1.44870 1.46131 1.47339 1.48457 1.49864 1.50358 1.50941 1.53507 1.54024 1.55663 1.57138 1.58309 1.59216 1.60842 1.62272 1.64917 1.65914 1.67833 1.69098 1.70576 1.71998 1.73370 1.75304 1.77540 1.79526 1.82465 1.83430 1.86446 1.98605 1.99801 2.00596 2.01002 2.01767 2.02532 2.07275 2.10042 2.12656 2.17132 2.19967 2.20541 2.23647 2.27169 2.28300 2.29850 2.31531 2.33994 2.35007 2.36239 2.39330 2.40467 2.43324 2.46937 2.49578 2.50942 2.59011 2.61024 2.63957 2.65131 2.67121 2.67792 2.69395 2.73482 2.74809 2.80032 2.83439 2.85110 2.87588 3.04800 3.06839 3.09413 3.10097 3.10960 3.11486 3.11824 3.12406 3.12976 3.13911 3.15994 3.16248 3.16981 3.18731 3.24616 3.27661 3.28383 3.28540 3.30065 3.31594 3.32012 3.34160 3.36012 3.44424 3.63391 3.65257 3.67449 3.69575 3.70901 3.71452 3.73484 3.77689 3.79140 3.80110 3.80226 3.80837 3.82479 3.83930 3.86112 3.87767 3.88791 3.89325 3.89864 3.90491 3.91776 3.92547 3.93440 3.95274 3.98145 4.07772 4.24291 4.25598 4.38596 4.65611 4.67149 4.95437 4.97382 4.98096 4.99112 5.00501 5.01849 5.04946 5.09123 5.32678 5.35656 5.36882 5.39410 5.41001 5.43932 5.45915 5.52910 5.62603 5.63156 5.63775 5.64778 5.65455 5.65845 5.71551 5.76375 6.31153 6.34014 6.36872 6.40491 6.42439 6.46877 6.49683 6.64913 6.68400 14.55810 49.85492 49.86281 49.88491 49.89238 49.91846 49.91993 49.94190 49.96192 66.82814 66.84119 66.84803 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.942931 -0.341994 -0.440273 -0.399848 -0.823177 0.512170 0.530228 0.281895 0.270820 -0.660520 0.332398 -0.664081 0.380770 0.371355 0.278296 -0.631985 0.330523 -0.561041 0.333524 -0.542310 0.345012 0.240443 -0.774620 0.433380 0.304657 -0.746288 0.384233 0.313504 -0.00000 -1.29931137e+00 1.18392228e+00 1.19330213e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3025 3.0092 0.3033 4.4782 -58.2438 -70.1891 -82.6110 -2.6711 1.8453 3.8288 12.1042 0.1589 -12.2631 -2.6711 1.8453 3.8288 -52.3421 67.2743 -12.1007 -9.4064 -20.6622 5.5161 -11.9264 -14.3418 6.6577 -25.1999 -1436.4711 -1067.1088 -545.8920 -148.0052 36.4145 47.8790 21.7590 -23.4493 17.0742 -482.0705 -400.2769 -320.2153 77.7996 22.8003 3.2560 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.514564 8.371E-9 5.66E-6 -3.4913144,6.7194898,-3.2281754,-4.4547045,-4.0375159,-5.0955356 C01 [X(B1F3H16O8)] -0.3902063 -1.3811179 1.0219462 -0.000001107 -0.000000771 -0.000001850 0.000000163 -0.000001081 0.000000350 -0.000005494 0.000001213 -0.000001457 0.000012392 0.000001254 -0.000006853 -0.000001370 -0.000001085 0.000012653 0.000000512 0.000000514 -0.000012179 -0.000003820 -0.000002242 0.000007777 0.000002303 0.000000061 -0.000005752 0.000003290 0.000002009 -0.000007846 0.000006405 -0.000003419 0.000000752 -0.000004821 0.000009699 -0.000003293 -0.000001194 0.000008723 0.000003725 0.000006635 -0.000004252 0.000002712 0.000006170 -0.000007112 -0.000001765 0.000002230 -0.000000347 0.000001123 0.000002820 -0.000005528 0.000000454 -0.000006005 0.000000285 0.000002639 -0.000009025 0.000013216 0.000009101 0.000008878 -0.000013425 -0.000000239 -0.000009301 0.000002563 -0.000002074 0.000005388 -0.000000135 0.000004191 0.000002824 0.000000418 0.000002238 -0.000011943 -0.000001613 -0.000011558 -0.000008884 0.000004598 0.000009206 0.000002778 0.000003214 0.000003394 0.000000610 0.000005516 -0.000003873 0.000002087 -0.000010488 -0.000001280 -0.000002519 -0.000001786 -0.000000297 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9366,.6726,-1.1425;.9962,1.6184,-2.1339;-.2333,-.1355,-1.2843;2.0611,-.165,-1.105;.863,1.398,.1824;.3112,2.2536,.13;.543,.8402,.981;2.7416,-3.2331,-.6975;-1.0529,-1.7479,-.5934;-.0321,.039,2.1443;-1.0056,.0075,2.0717;-.732,3.3924,.0192;-1.5247,2.8797,-.2819;.2619,-.8929,2.1515;-.5476,4.0517,-.6574;2.6158,-2.5895,.006;2.526,-1.7232,-.431;-1.5377,-2.2842,.0527;-.8501,-2.6251,.6526;-2.5473,1.5748,-.7285;-2.7632,1.0081,.0361;-1.9919,1.0119,-1.2855;.6506,-2.6683,1.8067;1.4257,-2.7331,1.1935;.8189,-3.2681,2.5399;-2.7197,-.3059,1.381;-2.4393,-1.1302,.901;-3.5172,-.5141,1.8771; Gaussian 16 GINC-CIBELES2-137 LAMSABHI Optimization 8h2O-BF3/ CONF5 gas EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9366,.6726,-1.1425;.9962,1.6184,-2.1339;-.2333,-.1355,-1.2843;2.0611,-.165,-1.105;.863,1.398,.1824;.3112,2.2536,.13;.543,.8402,.981;2.7416,-3.2331,-.6975;-1.0529,-1.7479,-.5934;-.0321,.039,2.1443;-1.0056,.0075,2.0717;-.732,3.3924,.0192;-1.5247,2.8798,-.2819;.2619,-.8929,2.1515;-.5476,4.0517,-.6574;2.6158,-2.5895,.006;2.526,-1.7232,-.431;-1.5377,-2.2842,.0527;-.8501,-2.6251,.6526;-2.5473,1.5748,-.7285;-2.7632,1.0081,.0361;-1.9919,1.0119,-1.2855;.6506,-2.6683,1.8067;1.4257,-2.7331,1.1935;.8189,-3.2681,2.5399;-2.7197,-.3059,1.381;-2.4393,-1.1302,.901;-3.5172,-.5141,1.8771; Optimization 8h2O-BF3/ CONF5 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF5/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 1 1 1 1 4 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 18 18 19 20 20 21 23 23 26 26 2 3 4 5 17 6 7 12 10 16 18 11 14 26 13 15 20 23 17 24 19 27 23 21 22 26 24 25 27 28 1.3715 1.429 1.4027 1.5122 1.7602 1.0194 1.0254 1.5484 1.5252 0.9617 0.9696 0.9767 0.9772 1.8744 0.9909 0.9625 1.717 1.8499 0.9744 1.6873 0.9741 1.6924 1.8936 0.9759 0.9672 1.8808 0.9905 0.9621 0.9943 0.962 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 7 7 11 10 6 6 13 8 8 17 9 9 19 18 13 13 21 14 14 14 19 19 24 11 11 11 21 21 27 1 1 1 1 1 1 4 5 5 5 10 10 10 11 12 12 12 16 16 16 18 18 18 19 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 17 6 7 7 11 14 14 26 13 15 15 17 24 24 19 27 27 23 21 22 22 19 24 25 24 25 25 21 27 28 27 28 28 110.7206 113.3431 107.7388 108.7398 108.5659 107.5832 138.6407 112.5738 115.8854 109.1318 109.637 113.1448 105.6522 160.7804 100.3801 115.1472 107.0992 106.2003 123.3738 109.0468 104.5395 102.8996 107.8232 160.5095 111.6701 104.4859 103.8998 85.7117 110.0362 119.5371 104.1459 128.1202 107.1038 99.6611 93.3617 127.1763 103.9125 120.0551 107.6571 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 12 10 4 20 16 18 5 5 12 10 4 20 16 18 6 7 13 14 17 21 24 27 6 7 13 14 17 21 24 27 12 10 20 23 16 26 23 26 12 10 20 23 16 26 23 26 2 8 1 1 9 1 1 1 2 8 1 1 9 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 179.4898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.2375 163.1481 170.8671 170.1308 164.3238 169.1966 164.3281 169.7608 183.3029 172.5131 188.5723 183.8405 183.7495 178.8273 186.109 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 14 7 7 7 11 11 11 10 10 10 6 6 15 15 8 8 8 17 17 17 9 27 9 9 9 19 19 19 18 18 18 13 13 13 22 22 22 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 4 4 4 5 5 5 5 5 5 16 16 10 10 10 10 12 12 12 12 11 11 23 23 23 23 23 23 26 26 26 20 20 20 20 23 23 23 23 23 23 19 19 26 26 26 26 26 26 23 23 23 26 26 26 26 26 26 17 17 17 6 7 6 7 6 7 8 24 11 14 11 14 13 15 13 15 26 26 19 24 25 19 24 25 21 27 28 21 22 21 22 14 19 25 14 19 25 23 23 11 21 28 11 21 28 14 24 25 11 27 28 11 27 28 -162.4171 -38.8209 78.5795 36.2413 162.8431 -83.713 42.8889 158.7736 -74.6245 112.4904 -19.8 -78.7382 38.4371 47.9269 165.1022 56.3887 -56.7471 -69.9855 176.8787 57.6994 -64.5342 -81.874 20.3576 147.3511 33.7722 136.0038 -97.0027 -71.1721 33.5612 148.7678 69.7781 -38.6378 -173.2402 78.3439 -146.4336 -58.3228 81.3294 -23.7519 64.359 -155.9889 48.4753 -60.5292 -72.8716 25.9833 157.775 34.7855 133.6405 -94.5679 26.0361 -83.562 150.7555 -30.2942 -124.8267 114.994 76.9412 -17.5912 -137.7705 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00056 0.00061 0.00128 0.00148 0.00185 0.00236 0.00268 0.00328 0.00395 0.00443 0.00513 0.00613 0.00685 0.00742 0.00813 0.00891 0.00945 0.01027 0.01100 0.01146 0.01230 0.01238 0.01357 0.01432 0.01490 0.01553 0.01640 0.01736 0.01808 0.01873 0.01983 0.02038 0.02207 0.02312 0.02473 0.02584 0.02823 0.03058 0.03344 0.03386 0.03592 0.04062 0.04824 0.05326 0.05384 0.05790 0.06174 0.06569 0.06653 0.07827 0.08303 0.08765 0.09752 0.11841 0.12958 0.17758 0.19088 0.24569 0.26943 0.30049 0.32973 0.36731 0.40582 0.40989 0.41999 0.43646 0.44913 0.46408 0.48087 0.48851 0.49200 0.50665 0.51864 0.53860 0.54002 0.54016 0.54167 Angle between quadratic step and forces= 73.28 degrees. 1 2 0.00074693 0.00000070 0.00000087 0.00000021 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 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 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 2.59168 2.70033 2.65077 2.85769 3.32623 1.92636 1.93765 2.92610 2.88212 1.81740 1.83227 1.84570 1.84659 3.54202 1.87248 1.81886 3.24467 3.49583 1.84142 3.18856 1.84082 3.19811 3.57841 1.84414 1.82781 3.55413 1.87170 1.81808 1.87889 1.81800 1.93244 1.97821 1.88040 1.89787 1.89483 1.87768 2.41974 1.96478 2.02258 1.90471 1.91353 1.97475 1.84398 2.80615 1.75196 2.00970 1.86923 1.85354 2.15328 1.90323 1.82456 1.79594 1.88187 2.80142 1.94901 1.82362 1.81339 1.49595 1.92049 2.08632 1.81769 2.23612 1.86931 1.73941 1.62947 2.21964 1.81362 2.09536 1.87897 3.13269 3.18064 2.84747 2.98219 2.96934 2.86799 2.95304 2.86807 2.96289 3.19924 3.01092 3.29121 3.20862 3.20703 3.12112 3.24822 -2.83471 -0.67755 1.37147 0.63253 2.84215 -1.46107 0.74855 2.77112 -1.30244 1.96333 -0.34557 -1.37424 0.67085 0.83648 2.88158 0.98417 -0.99042 -1.22148 3.08712 1.00705 -1.12633 -1.42897 0.35531 2.57176 0.58944 2.37371 -1.69302 -1.24219 0.58575 2.59649 1.21786 -0.67436 -3.02361 1.36736 -2.55575 -1.01792 1.41947 -0.41455 1.12328 -2.72252 0.84605 -1.05643 -1.27185 0.45349 2.75369 0.60712 2.33247 -1.65052 0.45442 -1.45843 2.63118 -0.52873 -2.17864 2.00702 1.34288 -0.30702 -2.40455 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00003 0.00005 -0.00005 -0.00001 0.00007 0.00013 -0.00026 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00016 -0.00050 0.00001 0.00018 0.00001 -0.00042 -0.00012 0.00002 -0.00000 -0.00042 -0.00004 0.00001 0.00005 0.00000 -0.00000 -0.00006 -0.00003 0.00006 -0.00003 0.00006 -0.00098 -0.00013 0.00010 -0.00000 -0.00009 0.00002 -0.00003 -0.00021 -0.00024 -0.00013 -0.00004 -0.00003 0.00052 0.00021 0.00005 0.00018 0.00028 -0.00075 0.00013 -0.00001 -0.00004 0.00035 -0.00071 -0.00072 0.00032 0.00074 -0.00002 -0.00056 0.00010 0.00027 0.00032 -0.00001 -0.00001 0.00019 0.00001 0.00012 0.00029 0.00051 0.00026 -0.00013 0.00015 -0.00012 -0.00011 0.00018 -0.00031 -0.00076 0.00012 0.00020 -0.00022 -0.00189 -0.00189 -0.00186 -0.00071 -0.00075 -0.00068 -0.00072 -0.00077 -0.00081 0.00325 0.00233 0.00007 -0.00001 -0.00000 -0.00008 0.00023 0.00047 0.00024 0.00047 0.00176 0.00181 0.00014 0.00068 -0.00082 0.00016 0.00069 -0.00080 -0.00200 -0.00171 -0.00151 -0.00010 -0.00011 -0.00035 -0.00037 -0.00159 -0.00127 0.00004 -0.00096 -0.00065 0.00067 0.00189 0.00155 0.00029 -0.00026 -0.00015 0.00050 -0.00005 0.00006 -0.00181 -0.00116 -0.00214 0.00043 0.00037 0.00016 0.00050 0.00044 0.00022 0.00002 -0.00003 0.00003 0.00005 -0.00005 -0.00001 0.00007 0.00013 -0.00026 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00016 -0.00050 0.00001 0.00018 0.00001 -0.00042 -0.00012 0.00002 -0.00000 -0.00042 -0.00003 0.00001 0.00005 0.00000 -0.00000 -0.00006 -0.00003 0.00006 -0.00003 0.00006 -0.00098 -0.00013 0.00010 -0.00000 -0.00009 0.00002 -0.00003 -0.00021 -0.00024 -0.00013 -0.00004 -0.00003 0.00052 0.00021 0.00005 0.00018 0.00028 -0.00075 0.00013 -0.00001 -0.00004 0.00035 -0.00071 -0.00072 0.00032 0.00074 -0.00002 -0.00056 0.00010 0.00027 0.00032 -0.00001 -0.00001 0.00019 0.00001 0.00012 0.00029 0.00051 0.00026 -0.00013 0.00015 -0.00012 -0.00011 0.00018 -0.00031 -0.00076 0.00012 0.00020 -0.00022 -0.00189 -0.00189 -0.00186 -0.00071 -0.00075 -0.00068 -0.00072 -0.00076 -0.00081 0.00325 0.00233 0.00007 -0.00001 -0.00000 -0.00008 0.00023 0.00047 0.00024 0.00047 0.00176 0.00181 0.00014 0.00068 -0.00082 0.00016 0.00069 -0.00080 -0.00200 -0.00171 -0.00151 -0.00010 -0.00011 -0.00035 -0.00037 -0.00159 -0.00127 0.00004 -0.00096 -0.00065 0.00067 0.00189 0.00155 0.00029 -0.00026 -0.00015 0.00050 -0.00005 0.00006 -0.00181 -0.00116 -0.00214 0.00043 0.00037 0.00016 0.00050 0.00044 0.00022 2.59170 2.70031 2.65080 2.85774 3.32618 1.92635 1.93772 2.92624 2.88187 1.81740 1.83228 1.84572 1.84662 3.54201 1.87247 1.81886 3.24483 3.49533 1.84144 3.18874 1.84083 3.19769 3.57829 1.84416 1.82781 3.55371 1.87167 1.81809 1.87893 1.81800 1.93244 1.97815 1.88037 1.89793 1.89480 1.87774 2.41876 1.96465 2.02268 1.90471 1.91344 1.97476 1.84395 2.80594 1.75172 2.00956 1.86919 1.85351 2.15380 1.90343 1.82461 1.79612 1.88215 2.80067 1.94914 1.82361 1.81335 1.49630 1.91978 2.08559 1.81801 2.23686 1.86929 1.73885 1.62957 2.21991 1.81394 2.09535 1.87896 3.13288 3.18066 2.84759 2.98248 2.96985 2.86825 2.95291 2.86822 2.96277 3.19913 3.01110 3.29090 3.20786 3.20716 3.12132 3.24800 -2.83661 -0.67945 1.36961 0.63182 2.84140 -1.46174 0.74783 2.77036 -1.30325 1.96658 -0.34324 -1.37417 0.67084 0.83648 2.88149 0.98440 -0.98996 -1.22124 3.08759 1.00881 -1.12452 -1.42883 0.35599 2.57094 0.58960 2.37441 -1.69382 -1.24419 0.58405 2.59497 1.21776 -0.67447 -3.02396 1.36699 -2.55734 -1.01919 1.41951 -0.41551 1.12263 -2.72185 0.84794 -1.05488 -1.27156 0.45324 2.75354 0.60762 2.33242 -1.65046 0.45261 -1.45959 2.62904 -0.52830 -2.17826 2.00718 1.34337 -0.30659 -2.40433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000003 0.003757 0.000747 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.349775e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 950.9079902596 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0301333696 0.000000 1.371458 0.000000 1.428955 2.304252 0.000000 1.402729 2.317993 2.301629 0.000000 1.512227 2.330558 2.388469 2.352890 0.000000 2.123556 2.449046 2.829180 3.230630 1.019386 0.000000 2.166120 3.242468 2.585784 2.768860 1.025361 1.666028 0.000000 4.325615 5.352234 4.334731 3.168947 5.074525 6.057645 4.923700 0.000000 3.180977 4.231265 1.936197 3.530499 3.764261 4.289063 3.424077 4.076174 0.000000 3.484671 4.674959 3.438943 3.870607 2.549029 3.013307 1.525154 5.145484 3.424970 0.000000 3.813822 4.928390 3.446646 4.418832 2.999119 3.247935 2.069118 5.675529 3.191659 0.976704 0.000000 3.395733 3.281780 3.793935 4.660587 2.558971 1.548428 3.010764 7.515147 5.186640 4.031324 3.967994 0.000000 3.416117 3.372844 3.429875 4.775594 2.848183 1.983015 3.167050 7.465993 4.662052 4.022967 3.749447 0.990872 0.000000 3.708907 5.020948 3.552945 3.790984 3.080075 3.740196 2.110103 4.443193 3.161432 0.977174 1.556860 4.888585 4.831770 0.000000 3.722358 3.237976 4.245461 4.978594 3.120387 2.142586 3.766618 7.993026 5.821880 4.921082 4.900268 0.962499 1.571326 5.744002 0.000000 3.844477 4.990791 3.975458 2.723957 4.359320 5.364842 4.124275 0.961726 3.811416 4.300318 4.911826 6.855011 6.865773 3.608622 7.385929 0.000000 2.961799 4.050413 3.295858 1.760166 3.589399 4.586332 3.535088 1.548343 3.582690 4.035053 4.661669 6.081676 6.133289 3.533363 6.545769 0.974439 0.000000 4.036490 5.141170 2.847060 4.333882 4.397594 4.900570 3.866894 4.447000 0.969595 3.469668 3.100190 5.733572 5.174752 3.095042 6.451910 4.164936 4.130657 0.000000 4.158078 5.401886 3.214049 4.197173 4.397910 5.042172 3.749285 3.884911 1.537290 3.160986 2.994814 6.051939 5.624227 2.546381 6.810797 3.525825 3.658632 0.974122 0.000000 3.622517 3.812269 2.930574 4.940250 3.534273 3.060862 3.607244 7.147668 3.645755 4.115574 3.560070 2.675461 1.717003 4.719690 3.184124 6.673657 6.058314 4.064603 4.735726 0.000000 3.897392 4.383391 3.074283 5.094310 3.650000 3.318409 3.442672 6.987739 3.304057 3.583628 2.869443 3.132203 2.266693 4.152089 3.827883 6.471198 5.971031 3.512986 4.152145 0.975878 0.000000 2.951540 3.164883 2.099747 4.224279 3.233300 2.974851 3.404748 6.385257 2.996124 4.068256 3.640309 2.992757 2.171286 4.529946 3.423571 5.988993 5.349933 3.586184 4.276371 0.967234 1.530156 0.000000 4.465547 5.832931 4.092736 4.090714 4.383911 5.210714 3.605964 3.310900 3.083774 2.812398 3.158069 6.468321 6.314658 1.849911 7.257094 2.666573 3.068829 2.830634 1.893612 5.887050 5.320211 5.485217 0.000000 4.158753 5.494682 3.954696 3.504576 4.290177 5.219244 3.686871 2.357388 3.210537 3.273232 3.767475 6.599796 6.510466 2.378803 7.304339 1.687315 2.206738 3.206994 2.341691 6.167416 5.734385 5.643605 0.990462 0.000000 5.394679 6.764076 5.054141 4.945423 5.228025 6.045984 4.402727 3.765434 3.953763 3.437619 3.778560 7.288426 7.158929 2.470344 8.103596 3.179603 3.758612 3.564750 2.600124 6.742887 6.114370 6.391505 0.962088 1.570713 0.000000 4.549047 5.464912 3.648956 5.390393 4.144358 4.159607 3.481213 6.535646 2.959077 2.815046 1.874358 4.413912 3.787002 3.135012 5.278355 5.964288 5.727954 2.659922 3.066764 2.831382 1.880765 3.062069 4.137759 4.807410 4.758040 0.000000 4.338457 5.344844 3.260505 5.020862 4.220580 4.428256 3.575335 5.815419 2.129990 2.950812 2.172634 4.913853 4.279594 2.986105 5.732199 5.337059 5.174928 1.692365 2.195951 3.159671 2.329179 3.093349 3.568409 4.194449 4.227566 0.994264 0.000000 5.510233 6.403656 4.574034 6.335045 5.070972 5.036826 4.372961 7.293446 3.701180 3.538791 2.572548 5.144908 4.488844 3.807982 6.007373 6.739566 6.581012 3.221810 3.615176 3.477591 2.505035 3.828474 4.692124 5.461130 5.179292 0.962045 1.579353 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.483,-1.5655,-.2747;1.5277,-2.357,-.6786;.2863,-.4835,-1.1872;-.7248,-2.2658,-.139;.8348,-.9945,1.0806;1.8267,-.7761,1.1678;.2844,-.1832,1.3811;-3.8012,-1.8701,-.788;-.961,.9372,-1.6052;-.4625,1.0853,1.7801;-.073,1.8539,1.3202;3.2836,-.2534,1.1274;3.2301,.3651,.3551;-1.4049,1.0734,1.522;3.9497,-.9148,.9146;-3.3514,-1.5583,.0028;-2.4478,-1.9208,-.0376;-1.3882,1.7995,-1.4867;-2.114,1.6286,-.8598;2.6086,1.2886,-.9522;2.0158,1.999,-.6418;2.0183,.6808,-1.4188;-3.0442,1.0058,.6675;-3.273,.068,.4458;-3.8164,1.3928,1.0914;.5202,2.9782,-.0572;-.2054,2.6991,-.6769;.5459,3.9399,-.0522; 0.6394985 0.5008613 0.3611285 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.62D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.514564019378 -936.514564019 1 9.336453759954e+02 -4.122700664708e+03 1.301662867803e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 84 IRICut= 210 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= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.03% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 4.11D+01 1.02D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.46D+00 2.19D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.17D-02 1.97D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 8.94D-05 1.47D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.54D-07 3.76D-05. 60 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.46D-10 9.03D-07. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.05D-13 2.76D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.09D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 488 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.770 -0.525 85.945 0.464 0.557 73.851 104.712 -1.791 101.387 0.053 1.677 90.993 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7211.500S Fri May 5 10:52:19 2023 -24.65986 -24.65825 -24.64418 -19.17426 -19.16085 -19.15487 -19.15462 -19.14602 -19.14288 -19.13818 -19.13209 -6.87593 -1.21299 -1.17166 -1.16609 -1.07589 -1.05596 -1.04754 -1.03972 -1.03713 -1.02870 -1.02306 -1.01725 -0.60369 -0.59649 -0.58027 -0.57247 -0.56743 -0.56112 -0.55475 -0.55348 -0.54280 -0.53302 -0.51498 -0.50333 -0.46584 -0.45281 -0.44212 -0.43274 -0.43031 -0.41891 -0.41683 -0.41015 -0.40650 -0.40026 -0.39292 -0.38446 -0.37960 -0.37419 -0.35915 -0.35142 -0.34928 -0.34532 -0.34262 -0.33397 -0.32742 -0.02036 0.00081 0.01555 0.02476 0.03916 0.05593 0.06213 0.07462 0.08440 0.09650 0.10221 0.10300 0.11367 0.12510 0.12606 0.13557 0.13856 0.14886 0.15336 0.15779 0.16492 0.16681 0.17405 0.18612 0.18863 0.18967 0.20068 0.20230 0.20444 0.21600 0.21922 0.22135 0.22677 0.23285 0.23432 0.24379 0.25248 0.25667 0.25987 0.26084 0.26275 0.27122 0.27693 0.28128 0.29092 0.29477 0.29854 0.30480 0.30672 0.31608 0.32639 0.33500 0.34465 0.34760 0.35840 0.37232 0.38194 0.39620 0.40303 0.41224 0.42989 0.44336 0.45658 0.46275 0.47776 0.49181 0.49231 0.50405 0.51535 0.51540 0.52625 0.53924 0.54202 0.55593 0.57091 0.57673 0.58355 0.59099 0.59551 0.60350 0.62055 0.62659 0.63411 0.64625 0.65379 0.68516 0.69178 0.77766 0.92798 0.93282 0.94316 0.94824 0.95914 0.96639 0.96877 0.97980 0.99315 1.00161 1.00433 1.00886 1.02561 1.03258 1.03439 1.03916 1.04527 1.05034 1.06584 1.07323 1.08853 1.09751 1.11137 1.12202 1.15109 1.18347 1.21454 1.22999 1.25119 1.25813 1.26879 1.27882 1.29135 1.30029 1.31245 1.31567 1.32637 1.34240 1.34431 1.35193 1.36741 1.38269 1.38852 1.39740 1.40589 1.42058 1.42145 1.43142 1.44711 1.44870 1.46131 1.47339 1.48457 1.49864 1.50358 1.50941 1.53507 1.54024 1.55663 1.57138 1.58309 1.59216 1.60842 1.62272 1.64917 1.65914 1.67833 1.69098 1.70576 1.71998 1.73370 1.75304 1.77540 1.79526 1.82465 1.83430 1.86446 1.98605 1.99801 2.00596 2.01002 2.01767 2.02532 2.07275 2.10042 2.12656 2.17132 2.19967 2.20541 2.23647 2.27169 2.28300 2.29850 2.31531 2.33994 2.35007 2.36239 2.39330 2.40467 2.43324 2.46937 2.49578 2.50942 2.59011 2.61024 2.63957 2.65131 2.67121 2.67792 2.69395 2.73482 2.74809 2.80032 2.83439 2.85110 2.87588 3.04800 3.06839 3.09413 3.10097 3.10960 3.11486 3.11824 3.12406 3.12976 3.13911 3.15994 3.16248 3.16981 3.18731 3.24616 3.27661 3.28383 3.28540 3.30065 3.31594 3.32012 3.34160 3.36012 3.44424 3.63391 3.65257 3.67449 3.69575 3.70901 3.71452 3.73484 3.77689 3.79140 3.80110 3.80226 3.80837 3.82479 3.83930 3.86112 3.87767 3.88791 3.89325 3.89864 3.90491 3.91776 3.92547 3.93440 3.95274 3.98145 4.07772 4.24291 4.25598 4.38596 4.65611 4.67149 4.95437 4.97382 4.98096 4.99112 5.00501 5.01849 5.04946 5.09123 5.32678 5.35656 5.36882 5.39410 5.41001 5.43932 5.45915 5.52910 5.62603 5.63156 5.63774 5.64778 5.65455 5.65845 5.71551 5.76375 6.31153 6.34014 6.36872 6.40491 6.42439 6.46877 6.49683 6.64913 6.68400 14.55810 49.85492 49.86281 49.88491 49.89238 49.91846 49.91993 49.94190 49.96192 66.82814 66.84119 66.84803 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.942932 -0.341995 -0.440274 -0.399848 -0.823178 0.512170 0.530228 0.281895 0.270820 -0.660520 0.332398 -0.664081 0.380770 0.371355 0.278296 -0.631985 0.330523 -0.561041 0.333524 -0.542310 0.345011 0.240443 -0.774622 0.433381 0.304658 -0.746289 0.384233 0.313505 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.942932 -0.341995 -0.440274 -0.399848 0.219220 0.043233 -0.005015 -0.019567 0.043303 0.043144 -0.036583 -0.048551 0.00000 -1.29931212e+00 1.18392230e+00 1.19330166e-01 9.27696547e+01 -5.25375370e-01 8.59451022e+01 4.64141610e-01 5.57098452e-01 7.38511308e+01 -0.0009 -0.0004 0.0004 1.3254 1.9246 3.3086 21.4698 39.2292 52.4363 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4541 39.2214 52.4341 60.2094 63.7069 76.9609 80.4909 101.5656 106.8092 116.5080 142.2340 171.7717 179.5034 189.6883 203.7397 213.9576 219.4004 252.1131 277.4871 288.9070 293.0163 300.3661 312.4190 331.0872 359.1302 363.3520 388.8290 396.7326 405.8825 450.6470 476.4666 486.9467 498.4144 506.4245 519.5237 532.6179 554.9705 594.6745 655.7362 659.0039 696.7521 730.7564 738.8211 767.1621 823.0557 889.4363 923.8446 928.2647 1016.9637 1025.6021 1077.3789 1108.5032 1205.2862 1324.4632 1640.6633 1643.2982 1660.4317 1670.5391 1696.0593 1704.6553 1718.5964 1772.9146 2669.5177 2835.2008 3242.7960 3318.8810 3329.3907 3569.6243 3595.5052 3627.5303 3649.5290 3653.8171 3757.1609 3798.3171 3871.3878 3877.2504 3877.6846 3886.9758 5.9944 9.4344 5.8386 5.7962 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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) 0 1-A -936.514564 6.518E-9 5.675E-6 0.2170374 0.2394772 -936.2750868 -936.2741427 -936.3487425 -3.491315,6.7194958,-3.2281808,-4.4547083,-4.0375153,-5.0955394 C01 [X(B1F3H16O8)] -0.390206 -1.3811186 1.0219464 1.9368542 -0.1179424 -0.1065837 -0.07975 1.9204619 -0.0442926 -0.1727164 0.0170617 1.8433107 -0.4810178 0.001942 0.0539304 -0.0272489 -0.7561459 0.3068003 0.0994686 0.305301 -0.8214626 -0.9635108 -0.2586845 0.0242631 -0.2734039 -0.7852475 0.0148285 -0.0121419 -0.0082871 -0.5100081 -0.9080422 0.4158099 0.0021044 0.4010239 -0.9008709 0.0693082 0.0052949 0.0683542 -0.4775302 -0.7086278 0.1485092 0.1235816 0.2060723 -1.1879346 0.0914954 0.1615904 0.0740387 -1.1510976 0.6260965 -0.4967301 0.0663977 -0.4664462 1.0346645 -0.0526112 0.0825962 -0.0743907 0.2326241 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0.000004631 0.000009025 0.000002785 0.000003105 0.000003544 0.000000584 0.000005773 -0.000003785 0.000002292 -0.000010758 -0.000001481 -0.000002640 -0.000001791 -0.000000207 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9366,.6726,-1.1425;.9962,1.6184,-2.1339;-.2333,-.1355,-1.2843;2.0611,-.165,-1.105;.863,1.398,.1824;.3112,2.2536,.13;.543,.8402,.981;2.7416,-3.2331,-.6975;-1.0529,-1.7479,-.5934;-.0321,.039,2.1443;-1.0056,.0075,2.0717;-.732,3.3924,.0192;-1.5247,2.8797,-.2819;.2619,-.8929,2.1515;-.5476,4.0517,-.6574;2.6158,-2.5895,.006;2.526,-1.7232,-.431;-1.5377,-2.2842,.0527;-.8501,-2.6251,.6526;-2.5473,1.5748,-.7285;-2.7632,1.0081,.0361;-1.9919,1.0119,-1.2855;.6506,-2.6683,1.8067;1.4257,-2.7331,1.1935;.8189,-3.2681,2.5399;-2.7197,-.3059,1.381;-2.4393,-1.1302,.901;-3.5172,-.5141,1.8771; Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9366,.6726,-1.1425;.9962,1.6184,-2.1339;-.2333,-.1355,-1.2843;2.0611,-.165,-1.105;.863,1.398,.1824;.3112,2.2536,.13;.543,.8402,.981;2.7416,-3.2331,-.6975;-1.0529,-1.7479,-.5934;-.0321,.039,2.1443;-1.0056,.0075,2.0717;-.732,3.3924,.0192;-1.5247,2.8798,-.2819;.2619,-.8929,2.1515;-.5476,4.0517,-.6574;2.6158,-2.5895,.006;2.526,-1.7232,-.431;-1.5377,-2.2842,.0527;-.8501,-2.6251,.6526;-2.5473,1.5748,-.7285;-2.7632,1.0081,.0361;-1.9919,1.0119,-1.2855;.6506,-2.6683,1.8067;1.4257,-2.7331,1.1935;.8189,-3.2681,2.5399;-2.7197,-.3059,1.381;-2.4393,-1.1302,.901;-3.5172,-.5141,1.8771; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF5 #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 8h2O-BF3/ CONF5 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 950.9079902596 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0301333696 0.000000 1.371458 0.000000 1.428955 2.304252 0.000000 1.402729 2.317993 2.301629 0.000000 1.512227 2.330558 2.388469 2.352890 0.000000 2.123556 2.449046 2.829180 3.230630 1.019386 0.000000 2.166120 3.242468 2.585784 2.768860 1.025361 1.666028 0.000000 4.325615 5.352234 4.334731 3.168947 5.074525 6.057645 4.923700 0.000000 3.180977 4.231265 1.936197 3.530499 3.764261 4.289063 3.424077 4.076174 0.000000 3.484671 4.674959 3.438943 3.870607 2.549029 3.013307 1.525154 5.145484 3.424970 0.000000 3.813822 4.928390 3.446646 4.418832 2.999119 3.247935 2.069118 5.675529 3.191659 0.976704 0.000000 3.395733 3.281780 3.793935 4.660587 2.558971 1.548428 3.010764 7.515147 5.186640 4.031324 3.967994 0.000000 3.416117 3.372844 3.429875 4.775594 2.848183 1.983015 3.167050 7.465993 4.662052 4.022967 3.749447 0.990872 0.000000 3.708907 5.020948 3.552945 3.790984 3.080075 3.740196 2.110103 4.443193 3.161432 0.977174 1.556860 4.888585 4.831770 0.000000 3.722358 3.237976 4.245461 4.978594 3.120387 2.142586 3.766618 7.993026 5.821880 4.921082 4.900268 0.962499 1.571326 5.744002 0.000000 3.844477 4.990791 3.975458 2.723957 4.359320 5.364842 4.124275 0.961726 3.811416 4.300318 4.911826 6.855011 6.865773 3.608622 7.385929 0.000000 2.961799 4.050413 3.295858 1.760166 3.589399 4.586332 3.535088 1.548343 3.582690 4.035053 4.661669 6.081676 6.133289 3.533363 6.545769 0.974439 0.000000 4.036490 5.141170 2.847060 4.333882 4.397594 4.900570 3.866894 4.447000 0.969595 3.469668 3.100190 5.733572 5.174752 3.095042 6.451910 4.164936 4.130657 0.000000 4.158078 5.401886 3.214049 4.197173 4.397910 5.042172 3.749285 3.884911 1.537290 3.160986 2.994814 6.051939 5.624227 2.546381 6.810797 3.525825 3.658632 0.974122 0.000000 3.622517 3.812269 2.930574 4.940250 3.534273 3.060862 3.607244 7.147668 3.645755 4.115574 3.560070 2.675461 1.717003 4.719690 3.184124 6.673657 6.058314 4.064603 4.735726 0.000000 3.897392 4.383391 3.074283 5.094310 3.650000 3.318409 3.442672 6.987739 3.304057 3.583628 2.869443 3.132203 2.266693 4.152089 3.827883 6.471198 5.971031 3.512986 4.152145 0.975878 0.000000 2.951540 3.164883 2.099747 4.224279 3.233300 2.974851 3.404748 6.385257 2.996124 4.068256 3.640309 2.992757 2.171286 4.529946 3.423571 5.988993 5.349933 3.586184 4.276371 0.967234 1.530156 0.000000 4.465547 5.832931 4.092736 4.090714 4.383911 5.210714 3.605964 3.310900 3.083774 2.812398 3.158069 6.468321 6.314658 1.849911 7.257094 2.666573 3.068829 2.830634 1.893612 5.887050 5.320211 5.485217 0.000000 4.158753 5.494682 3.954696 3.504576 4.290177 5.219244 3.686871 2.357388 3.210537 3.273232 3.767475 6.599796 6.510466 2.378803 7.304339 1.687315 2.206738 3.206994 2.341691 6.167416 5.734385 5.643605 0.990462 0.000000 5.394679 6.764076 5.054141 4.945423 5.228025 6.045984 4.402727 3.765434 3.953763 3.437619 3.778560 7.288426 7.158929 2.470344 8.103596 3.179603 3.758612 3.564750 2.600124 6.742887 6.114370 6.391505 0.962088 1.570713 0.000000 4.549047 5.464912 3.648956 5.390393 4.144358 4.159607 3.481213 6.535646 2.959077 2.815046 1.874358 4.413912 3.787002 3.135012 5.278355 5.964288 5.727954 2.659922 3.066764 2.831382 1.880765 3.062069 4.137759 4.807410 4.758040 0.000000 4.338457 5.344844 3.260505 5.020862 4.220580 4.428256 3.575335 5.815419 2.129990 2.950812 2.172634 4.913853 4.279594 2.986105 5.732199 5.337059 5.174928 1.692365 2.195951 3.159671 2.329179 3.093349 3.568409 4.194449 4.227566 0.994264 0.000000 5.510233 6.403656 4.574034 6.335045 5.070972 5.036826 4.372961 7.293446 3.701180 3.538791 2.572548 5.144908 4.488844 3.807982 6.007373 6.739566 6.581012 3.221810 3.615176 3.477591 2.505035 3.828474 4.692124 5.461130 5.179292 0.962045 1.579353 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.483,-1.5655,-.2747;1.5277,-2.357,-.6786;.2863,-.4835,-1.1872;-.7248,-2.2658,-.139;.8348,-.9945,1.0806;1.8267,-.7761,1.1678;.2844,-.1832,1.3811;-3.8012,-1.8701,-.788;-.961,.9372,-1.6052;-.4625,1.0853,1.7801;-.073,1.8539,1.3202;3.2836,-.2534,1.1274;3.2301,.3651,.3551;-1.4049,1.0734,1.522;3.9497,-.9148,.9146;-3.3514,-1.5583,.0028;-2.4478,-1.9208,-.0376;-1.3882,1.7995,-1.4867;-2.114,1.6286,-.8598;2.6086,1.2886,-.9522;2.0158,1.999,-.6418;2.0183,.6808,-1.4188;-3.0442,1.0058,.6675;-3.273,.068,.4458;-3.8164,1.3928,1.0914;.5202,2.9782,-.0572;-.2054,2.6991,-.6769;.5459,3.9399,-.0522; 0.6394985 0.5008613 0.3611285 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.62D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.514564019384 -936.514564019 1 9.336453182441e+02 -4.122700648600e+03 1.301662909446e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT74.100S Fri May 5 10:52:29 2023 -24.65986 -24.65825 -24.64418 -19.17426 -19.16085 -19.15487 -19.15462 -19.14602 -19.14288 -19.13818 -19.13209 -6.87593 -1.21299 -1.17166 -1.16609 -1.07589 -1.05596 -1.04754 -1.03972 -1.03713 -1.02870 -1.02306 -1.01725 -0.60369 -0.59649 -0.58027 -0.57247 -0.56743 -0.56112 -0.55475 -0.55348 -0.54280 -0.53302 -0.51498 -0.50333 -0.46584 -0.45281 -0.44212 -0.43274 -0.43031 -0.41891 -0.41683 -0.41015 -0.40650 -0.40026 -0.39292 -0.38446 -0.37960 -0.37419 -0.35915 -0.35142 -0.34928 -0.34532 -0.34262 -0.33397 -0.32742 -0.02036 0.00081 0.01555 0.02476 0.03916 0.05593 0.06213 0.07462 0.08440 0.09650 0.10221 0.10300 0.11367 0.12510 0.12606 0.13557 0.13856 0.14886 0.15336 0.15779 0.16492 0.16681 0.17405 0.18612 0.18863 0.18967 0.20068 0.20230 0.20444 0.21600 0.21922 0.22135 0.22677 0.23285 0.23432 0.24379 0.25248 0.25667 0.25987 0.26084 0.26275 0.27122 0.27693 0.28128 0.29092 0.29477 0.29854 0.30480 0.30672 0.31608 0.32639 0.33500 0.34465 0.34760 0.35840 0.37232 0.38194 0.39620 0.40303 0.41224 0.42989 0.44336 0.45658 0.46275 0.47776 0.49181 0.49231 0.50405 0.51535 0.51540 0.52625 0.53924 0.54202 0.55593 0.57091 0.57673 0.58355 0.59099 0.59551 0.60350 0.62055 0.62659 0.63411 0.64625 0.65379 0.68516 0.69178 0.77766 0.92798 0.93282 0.94316 0.94824 0.95914 0.96639 0.96877 0.97980 0.99315 1.00161 1.00433 1.00886 1.02561 1.03258 1.03439 1.03916 1.04527 1.05034 1.06584 1.07323 1.08853 1.09751 1.11137 1.12202 1.15109 1.18347 1.21454 1.22999 1.25119 1.25813 1.26879 1.27882 1.29135 1.30029 1.31245 1.31567 1.32637 1.34240 1.34431 1.35193 1.36741 1.38269 1.38852 1.39740 1.40589 1.42058 1.42145 1.43142 1.44711 1.44870 1.46131 1.47339 1.48457 1.49864 1.50358 1.50941 1.53507 1.54024 1.55663 1.57138 1.58309 1.59216 1.60843 1.62272 1.64917 1.65914 1.67833 1.69098 1.70576 1.71998 1.73370 1.75304 1.77540 1.79526 1.82465 1.83430 1.86446 1.98605 1.99801 2.00596 2.01002 2.01767 2.02532 2.07275 2.10042 2.12656 2.17132 2.19967 2.20541 2.23647 2.27169 2.28300 2.29851 2.31531 2.33994 2.35007 2.36239 2.39330 2.40467 2.43324 2.46937 2.49578 2.50942 2.59011 2.61024 2.63957 2.65131 2.67121 2.67792 2.69395 2.73482 2.74809 2.80032 2.83439 2.85110 2.87588 3.04800 3.06840 3.09413 3.10097 3.10960 3.11486 3.11824 3.12406 3.12976 3.13911 3.15994 3.16248 3.16981 3.18731 3.24616 3.27661 3.28383 3.28540 3.30065 3.31594 3.32012 3.34160 3.36012 3.44424 3.63391 3.65257 3.67449 3.69575 3.70901 3.71452 3.73484 3.77689 3.79140 3.80110 3.80226 3.80837 3.82479 3.83930 3.86112 3.87767 3.88791 3.89325 3.89864 3.90491 3.91776 3.92547 3.93440 3.95274 3.98145 4.07772 4.24291 4.25598 4.38596 4.65611 4.67149 4.95437 4.97382 4.98096 4.99112 5.00501 5.01849 5.04946 5.09123 5.32678 5.35656 5.36883 5.39410 5.41001 5.43932 5.45915 5.52910 5.62603 5.63156 5.63775 5.64778 5.65455 5.65845 5.71551 5.76375 6.31153 6.34014 6.36872 6.40491 6.42439 6.46877 6.49683 6.64913 6.68400 14.55810 49.85492 49.86281 49.88491 49.89239 49.91846 49.91993 49.94190 49.96192 66.82814 66.84120 66.84803 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.942931 -0.341994 -0.440273 -0.399848 -0.823177 0.512169 0.530228 0.281895 0.270820 -0.660520 0.332398 -0.664081 0.380770 0.371355 0.278296 -0.631985 0.330523 -0.561041 0.333524 -0.542311 0.345012 0.240443 -0.774619 0.433380 0.304657 -0.746287 0.384232 0.313503 0.00000 -3.3025 3.0092 0.3033 4.4782 -58.2438 -70.1892 -82.6111 -2.6711 1.8453 3.8288 12.1042 0.1589 -12.2631 -2.6711 1.8453 3.8288 -52.3420 67.2742 -12.1007 -9.4063 -20.6622 5.5161 -11.9264 -14.3419 6.6577 -25.1999 -1436.4718 -1067.1093 -545.8920 -148.0053 36.4146 47.8790 21.7591 -23.4492 17.0742 -482.0706 -400.2769 -320.2153 77.7996 22.8003 3.2560 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-137 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.514564 RMSD=9.598e-09 Dipole=-0.3902068,-1.3811171,1.0219466 Quadrupole=-3.4913187,6.7194896,-3.2281709,-4.454701,-4.0375183,-5.095531 PG=C01 [X(B1F3H16O8)] 0 0.936582483 0.6726473299 -1.1424539312 0 0.9961960144 1.6183567562 -2.1339063277 0 -0.2333433527 -0.1354802988 -1.284280338 0 2.0611036093 -0.1650270826 -1.1050203768 0 0.8629949456 1.3980478256 0.1823888093 0 0.3112171423 2.2535833505 0.1299653961 0 0.5430293534 0.8402082134 0.981013386 0 2.7416059703 -3.2330947648 -0.6974639591 0 -1.0529369612 -1.7478934162 -0.5934475879 0 -0.0321393093 0.0389862796 2.1443354252 0 -1.0056295996 0.0075351699 2.0716828679 0 -0.7320445797 3.3924286068 0.0192158134 0 -1.5247137587 2.8797496523 -0.2818860825 0 0.2619412056 -0.89285809 2.1514859937 0 -0.5476405674 4.051664393 -0.6573994744 0 2.6157563457 -2.5894798829 0.0059831395 0 2.5259838833 -1.7231669067 -0.4310232953 0 -1.5377103754 -2.2841569978 0.0527187802 0 -0.8500891475 -2.6251190156 0.6525810887 0 -2.5472995763 1.5747813251 -0.7285124362 0 -2.7631668776 1.0081145544 0.0360971385 0 -1.9919111361 1.0118528765 -1.2854651142 0 0.6505736663 -2.6683116898 1.8066653167 0 1.4257100291 -2.7331301098 1.1934959436 0 0.8188652723 -3.2680619094 2.5398708802 0 -2.719692756 -0.3058570207 1.3810379391 0 -2.4392991746 -1.1301543424 0.9009604488 0 -3.5172132216 -0.514104327 1.8771474397 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9366,.6726,-1.1425;.9962,1.6184,-2.1339;-.2333,-.1355,-1.2843;2.0611,-.165,-1.105;.863,1.398,.1824;.3112,2.2536,.13;.543,.8402,.981;2.7416,-3.2331,-.6975;-1.0529,-1.7479,-.5934;-.0321,.039,2.1443;-1.0056,.0075,2.0717;-.732,3.3924,.0192;-1.5247,2.8798,-.2819;.2619,-.8929,2.1515;-.5476,4.0517,-.6574;2.6158,-2.5895,.006;2.526,-1.7232,-.431;-1.5377,-2.2842,.0527;-.8501,-2.6251,.6526;-2.5473,1.5748,-.7285;-2.7632,1.0081,.0361;-1.9919,1.0119,-1.2855;.6506,-2.6683,1.8067;1.4257,-2.7331,1.1935;.8189,-3.2681,2.5399;-2.7197,-.3059,1.381;-2.4393,-1.1302,.901;-3.5172,-.5141,1.8771; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF5 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF5 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 950.9079902596 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0301333696 0.000000 1.371458 0.000000 1.428955 2.304252 0.000000 1.402729 2.317993 2.301629 0.000000 1.512227 2.330558 2.388469 2.352890 0.000000 2.123556 2.449046 2.829180 3.230630 1.019386 0.000000 2.166120 3.242468 2.585784 2.768860 1.025361 1.666028 0.000000 4.325615 5.352234 4.334731 3.168947 5.074525 6.057645 4.923700 0.000000 3.180977 4.231265 1.936197 3.530499 3.764261 4.289063 3.424077 4.076174 0.000000 3.484671 4.674959 3.438943 3.870607 2.549029 3.013307 1.525154 5.145484 3.424970 0.000000 3.813822 4.928390 3.446646 4.418832 2.999119 3.247935 2.069118 5.675529 3.191659 0.976704 0.000000 3.395733 3.281780 3.793935 4.660587 2.558971 1.548428 3.010764 7.515147 5.186640 4.031324 3.967994 0.000000 3.416117 3.372844 3.429875 4.775594 2.848183 1.983015 3.167050 7.465993 4.662052 4.022967 3.749447 0.990872 0.000000 3.708907 5.020948 3.552945 3.790984 3.080075 3.740196 2.110103 4.443193 3.161432 0.977174 1.556860 4.888585 4.831770 0.000000 3.722358 3.237976 4.245461 4.978594 3.120387 2.142586 3.766618 7.993026 5.821880 4.921082 4.900268 0.962499 1.571326 5.744002 0.000000 3.844477 4.990791 3.975458 2.723957 4.359320 5.364842 4.124275 0.961726 3.811416 4.300318 4.911826 6.855011 6.865773 3.608622 7.385929 0.000000 2.961799 4.050413 3.295858 1.760166 3.589399 4.586332 3.535088 1.548343 3.582690 4.035053 4.661669 6.081676 6.133289 3.533363 6.545769 0.974439 0.000000 4.036490 5.141170 2.847060 4.333882 4.397594 4.900570 3.866894 4.447000 0.969595 3.469668 3.100190 5.733572 5.174752 3.095042 6.451910 4.164936 4.130657 0.000000 4.158078 5.401886 3.214049 4.197173 4.397910 5.042172 3.749285 3.884911 1.537290 3.160986 2.994814 6.051939 5.624227 2.546381 6.810797 3.525825 3.658632 0.974122 0.000000 3.622517 3.812269 2.930574 4.940250 3.534273 3.060862 3.607244 7.147668 3.645755 4.115574 3.560070 2.675461 1.717003 4.719690 3.184124 6.673657 6.058314 4.064603 4.735726 0.000000 3.897392 4.383391 3.074283 5.094310 3.650000 3.318409 3.442672 6.987739 3.304057 3.583628 2.869443 3.132203 2.266693 4.152089 3.827883 6.471198 5.971031 3.512986 4.152145 0.975878 0.000000 2.951540 3.164883 2.099747 4.224279 3.233300 2.974851 3.404748 6.385257 2.996124 4.068256 3.640309 2.992757 2.171286 4.529946 3.423571 5.988993 5.349933 3.586184 4.276371 0.967234 1.530156 0.000000 4.465547 5.832931 4.092736 4.090714 4.383911 5.210714 3.605964 3.310900 3.083774 2.812398 3.158069 6.468321 6.314658 1.849911 7.257094 2.666573 3.068829 2.830634 1.893612 5.887050 5.320211 5.485217 0.000000 4.158753 5.494682 3.954696 3.504576 4.290177 5.219244 3.686871 2.357388 3.210537 3.273232 3.767475 6.599796 6.510466 2.378803 7.304339 1.687315 2.206738 3.206994 2.341691 6.167416 5.734385 5.643605 0.990462 0.000000 5.394679 6.764076 5.054141 4.945423 5.228025 6.045984 4.402727 3.765434 3.953763 3.437619 3.778560 7.288426 7.158929 2.470344 8.103596 3.179603 3.758612 3.564750 2.600124 6.742887 6.114370 6.391505 0.962088 1.570713 0.000000 4.549047 5.464912 3.648956 5.390393 4.144358 4.159607 3.481213 6.535646 2.959077 2.815046 1.874358 4.413912 3.787002 3.135012 5.278355 5.964288 5.727954 2.659922 3.066764 2.831382 1.880765 3.062069 4.137759 4.807410 4.758040 0.000000 4.338457 5.344844 3.260505 5.020862 4.220580 4.428256 3.575335 5.815419 2.129990 2.950812 2.172634 4.913853 4.279594 2.986105 5.732199 5.337059 5.174928 1.692365 2.195951 3.159671 2.329179 3.093349 3.568409 4.194449 4.227566 0.994264 0.000000 5.510233 6.403656 4.574034 6.335045 5.070972 5.036826 4.372961 7.293446 3.701180 3.538791 2.572548 5.144908 4.488844 3.807982 6.007373 6.739566 6.581012 3.221810 3.615176 3.477591 2.505035 3.828474 4.692124 5.461130 5.179292 0.962045 1.579353 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.483,-1.5655,-.2747;1.5277,-2.357,-.6786;.2863,-.4835,-1.1872;-.7248,-2.2658,-.139;.8348,-.9945,1.0806;1.8267,-.7761,1.1678;.2844,-.1832,1.3811;-3.8012,-1.8701,-.788;-.961,.9372,-1.6052;-.4625,1.0853,1.7801;-.073,1.8539,1.3202;3.2836,-.2534,1.1274;3.2301,.3651,.3551;-1.4049,1.0734,1.522;3.9497,-.9148,.9146;-3.3514,-1.5583,.0028;-2.4478,-1.9208,-.0376;-1.3882,1.7995,-1.4867;-2.114,1.6286,-.8598;2.6086,1.2886,-.9522;2.0158,1.999,-.6418;2.0183,.6808,-1.4188;-3.0442,1.0058,.6675;-3.273,.068,.4458;-3.8164,1.3928,1.0914;.5202,2.9782,-.0572;-.2054,2.6991,-.6769;.5459,3.9399,-.0522; 0.6394985 0.5008613 0.3611285 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.62D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.514564019384 -936.514564019 1 9.336453182441e+02 -4.122700648600e+03 1.301662909446e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.6327 162.44 0.0170 0.000 55 57 -0.10387 56 57 0.63986 56 58 0.26112 -936.234067542 2 Singlet-A 7.6745 161.55 0.0487 0.000 55 57 0.68551 3 Singlet-A 7.9425 156.10 0.0267 0.000 52 57 -0.40375 52 58 0.17202 53 57 -0.17949 54 57 0.50145 4 Singlet-A 7.9621 155.72 0.0469 0.000 52 57 0.49110 52 58 -0.17564 54 57 0.44365 5 Singlet-A 8.0943 153.17 0.0209 0.000 51 57 0.47339 51 58 0.14635 51 59 0.14549 53 57 0.37889 53 58 0.19216 6 Singlet-A 8.1446 152.23 0.0414 0.000 50 57 0.14499 51 57 -0.38010 51 58 -0.11269 53 57 0.39600 53 58 0.20752 53 59 -0.12703 54 58 0.13295 56 58 0.17956 56 59 -0.10796 7 Singlet-A 8.2050 151.11 0.0621 0.000 50 57 0.60650 50 58 -0.14737 50 60 0.11078 51 57 0.11193 56 58 -0.18225 8 Singlet-A 8.2307 150.64 0.0555 0.000 50 57 0.16317 51 57 0.13568 53 57 -0.20818 56 57 -0.24520 56 58 0.56357 56 59 -0.10876 9 Singlet-A 8.4355 146.98 0.0173 0.000 55 58 0.66780 55 59 0.13716 55 60 -0.11322 10 Singlet-A 8.5421 145.14 0.0115 0.000 53 57 0.30919 53 58 -0.33519 53 59 0.16167 54 57 0.12171 54 58 -0.24357 56 58 0.15034 56 59 0.33742 56 60 -0.12296 11 Singlet-A 8.6312 143.65 0.0110 0.000 53 58 0.19838 53 59 -0.14628 54 58 0.28392 56 59 0.54693 56 60 -0.11313 12 Singlet-A 8.6770 142.89 0.0089 0.000 53 58 -0.37170 54 58 0.52995 54 59 0.11075 56 59 -0.11132 13 Singlet-A 8.7995 140.90 0.0031 0.000 51 57 0.11642 51 58 -0.15996 52 57 0.24692 52 58 0.49294 52 59 0.19872 52 60 0.15552 55 59 0.13468 14 Singlet-A 8.8261 140.47 0.0070 0.000 51 57 -0.19536 51 58 0.43610 51 59 0.19396 51 60 -0.11637 52 57 0.13815 52 58 0.21740 54 58 0.12814 55 59 -0.25981 15 Singlet-A 8.8508 140.08 0.0141 0.000 49 57 -0.22597 51 57 -0.13856 51 58 0.28595 55 59 0.53301 16 Singlet-A 8.9045 139.24 0.0094 0.000 49 57 0.60503 55 59 0.26658 17 Singlet-A 9.0025 137.72 0.0026 0.000 48 57 0.31848 49 57 0.13353 54 59 -0.12610 55 60 -0.10962 56 60 0.49744 56 61 0.23097 18 Singlet-A 9.0247 137.38 0.0013 0.000 48 57 0.52307 50 58 0.14944 54 59 -0.11706 55 60 0.13694 56 60 -0.31228 56 61 -0.12774 19 Singlet-A 9.0434 137.10 0.0015 0.000 50 58 -0.15861 54 59 0.23132 55 60 0.57351 56 60 0.13209 20 Singlet-A 9.0453 137.07 0.0109 0.000 45 57 -0.10475 47 57 0.23852 50 57 0.16070 50 58 0.38164 50 60 -0.13694 52 58 0.18476 52 59 -0.11536 52 60 -0.24034 53 59 -0.10074 54 59 0.22827 55 60 0.15424 PT5744.500S Fri May 5 11:04:28 2023 -24.65986 -24.65825 -24.64418 -19.17426 -19.16085 -19.15487 -19.15462 -19.14602 -19.14288 -19.13818 -19.13209 -6.87593 -1.21299 -1.17166 -1.16609 -1.07589 -1.05596 -1.04754 -1.03972 -1.03713 -1.02870 -1.02306 -1.01725 -0.60369 -0.59649 -0.58027 -0.57247 -0.56743 -0.56112 -0.55475 -0.55348 -0.54280 -0.53302 -0.51498 -0.50333 -0.46584 -0.45281 -0.44212 -0.43274 -0.43031 -0.41891 -0.41683 -0.41015 -0.40650 -0.40026 -0.39292 -0.38446 -0.37960 -0.37419 -0.35915 -0.35142 -0.34928 -0.34532 -0.34262 -0.33397 -0.32742 -0.02036 0.00081 0.01555 0.02476 0.03916 0.05593 0.06213 0.07462 0.08440 0.09650 0.10221 0.10300 0.11367 0.12510 0.12606 0.13557 0.13856 0.14886 0.15336 0.15779 0.16492 0.16681 0.17405 0.18612 0.18863 0.18967 0.20068 0.20230 0.20444 0.21600 0.21922 0.22135 0.22677 0.23285 0.23432 0.24379 0.25248 0.25667 0.25987 0.26084 0.26275 0.27122 0.27693 0.28128 0.29092 0.29477 0.29854 0.30480 0.30672 0.31608 0.32639 0.33500 0.34465 0.34760 0.35840 0.37232 0.38194 0.39620 0.40303 0.41224 0.42989 0.44336 0.45658 0.46275 0.47776 0.49181 0.49231 0.50405 0.51535 0.51540 0.52625 0.53924 0.54202 0.55593 0.57091 0.57673 0.58355 0.59099 0.59551 0.60350 0.62055 0.62659 0.63411 0.64625 0.65379 0.68516 0.69178 0.77766 0.92798 0.93282 0.94316 0.94824 0.95914 0.96639 0.96877 0.97980 0.99315 1.00161 1.00433 1.00886 1.02561 1.03258 1.03439 1.03916 1.04527 1.05034 1.06584 1.07323 1.08853 1.09751 1.11137 1.12202 1.15109 1.18347 1.21454 1.22999 1.25119 1.25813 1.26879 1.27882 1.29135 1.30029 1.31245 1.31567 1.32637 1.34240 1.34431 1.35193 1.36741 1.38269 1.38852 1.39740 1.40589 1.42058 1.42145 1.43142 1.44711 1.44870 1.46131 1.47339 1.48457 1.49864 1.50358 1.50941 1.53507 1.54024 1.55663 1.57138 1.58309 1.59216 1.60843 1.62272 1.64917 1.65914 1.67833 1.69098 1.70576 1.71998 1.73370 1.75304 1.77540 1.79526 1.82465 1.83430 1.86446 1.98605 1.99801 2.00596 2.01002 2.01767 2.02532 2.07275 2.10042 2.12656 2.17132 2.19967 2.20541 2.23647 2.27169 2.28300 2.29851 2.31531 2.33994 2.35007 2.36239 2.39330 2.40467 2.43324 2.46937 2.49578 2.50942 2.59011 2.61024 2.63957 2.65131 2.67121 2.67792 2.69395 2.73482 2.74809 2.80032 2.83439 2.85110 2.87588 3.04800 3.06840 3.09413 3.10097 3.10960 3.11486 3.11824 3.12406 3.12976 3.13911 3.15994 3.16248 3.16981 3.18731 3.24616 3.27661 3.28383 3.28540 3.30065 3.31594 3.32012 3.34160 3.36012 3.44424 3.63391 3.65257 3.67449 3.69575 3.70901 3.71452 3.73484 3.77689 3.79140 3.80110 3.80226 3.80837 3.82479 3.83930 3.86112 3.87767 3.88791 3.89325 3.89864 3.90491 3.91776 3.92547 3.93440 3.95274 3.98145 4.07772 4.24291 4.25598 4.38596 4.65611 4.67149 4.95437 4.97382 4.98096 4.99112 5.00501 5.01849 5.04946 5.09123 5.32678 5.35656 5.36883 5.39410 5.41001 5.43932 5.45915 5.52910 5.62603 5.63156 5.63775 5.64778 5.65455 5.65845 5.71551 5.76375 6.31153 6.34014 6.36872 6.40491 6.42439 6.46877 6.49683 6.64913 6.68400 14.55810 49.85492 49.86281 49.88491 49.89239 49.91846 49.91993 49.94190 49.96192 66.82814 66.84120 66.84803 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.942931 -0.341994 -0.440273 -0.399848 -0.823177 0.512169 0.530228 0.281895 0.270820 -0.660520 0.332398 -0.664081 0.380770 0.371355 0.278296 -0.631985 0.330523 -0.561041 0.333524 -0.542311 0.345012 0.240443 -0.774619 0.433380 0.304657 -0.746287 0.384232 0.313503 -0.00000 -3.3025 3.0092 0.3033 4.4782 -58.2438 -70.1892 -82.6111 -2.6711 1.8453 3.8288 12.1042 0.1589 -12.2631 -2.6711 1.8453 3.8288 -52.3420 67.2742 -12.1007 -9.4063 -20.6622 5.5161 -11.9264 -14.3419 6.6577 -25.1999 -1436.4718 -1067.1093 -545.8920 -148.0053 36.4146 47.8790 21.7591 -23.4492 17.0742 -482.0706 -400.2769 -320.2153 77.7996 22.8003 3.2560 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-137 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.514564 RMSD=9.598e-09 PG=C01 [X(B1F3H16O8)] 0 0.936582483 0.6726473299 -1.1424539312 0 0.9961960144 1.6183567562 -2.1339063277 0 -0.2333433527 -0.1354802988 -1.284280338 0 2.0611036093 -0.1650270826 -1.1050203768 0 0.8629949456 1.3980478256 0.1823888093 0 0.3112171423 2.2535833505 0.1299653961 0 0.5430293534 0.8402082134 0.981013386 0 2.7416059703 -3.2330947648 -0.6974639591 0 -1.0529369612 -1.7478934162 -0.5934475879 0 -0.0321393093 0.0389862796 2.1443354252 0 -1.0056295996 0.0075351699 2.0716828679 0 -0.7320445797 3.3924286068 0.0192158134 0 -1.5247137587 2.8797496523 -0.2818860825 0 0.2619412056 -0.89285809 2.1514859937 0 -0.5476405674 4.051664393 -0.6573994744 0 2.6157563457 -2.5894798829 0.0059831395 0 2.5259838833 -1.7231669067 -0.4310232953 0 -1.5377103754 -2.2841569978 0.0527187802 0 -0.8500891475 -2.6251190156 0.6525810887 0 -2.5472995763 1.5747813251 -0.7285124362 0 -2.7631668776 1.0081145544 0.0360971385 0 -1.9919111361 1.0118528765 -1.2854651142 0 0.6505736663 -2.6683116898 1.8066653167 0 1.4257100291 -2.7331301098 1.1934959436 0 0.8188652723 -3.2680619094 2.5398708802 0 -2.719692756 -0.3058570207 1.3810379391 0 -2.4392991746 -1.1301543424 0.9009604488 0 -3.5172132216 -0.514104327 1.8771474397 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9366,.6726,-1.1425;.9962,1.6184,-2.1339;-.2333,-.1355,-1.2843;2.0611,-.165,-1.105;.863,1.398,.1824;.3112,2.2536,.13;.543,.8402,.981;2.7416,-3.2331,-.6975;-1.0529,-1.7479,-.5934;-.0321,.039,2.1443;-1.0056,.0075,2.0717;-.732,3.3924,.0192;-1.5247,2.8798,-.2819;.2619,-.8929,2.1515;-.5476,4.0517,-.6574;2.6158,-2.5895,.006;2.526,-1.7232,-.431;-1.5377,-2.2842,.0527;-.8501,-2.6251,.6526;-2.5473,1.5748,-.7285;-2.7632,1.0081,.0361;-1.9919,1.0119,-1.2855;.6506,-2.6683,1.8067;1.4257,-2.7331,1.1935;.8189,-3.2681,2.5399;-2.7197,-.3059,1.381;-2.4393,-1.1302,.901;-3.5172,-.5141,1.8771; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF5 #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 8h2O-BF3/ CONF5 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 950.9079902596 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0301333696 0.000000 1.371458 0.000000 1.428955 2.304252 0.000000 1.402729 2.317993 2.301629 0.000000 1.512227 2.330558 2.388469 2.352890 0.000000 2.123556 2.449046 2.829180 3.230630 1.019386 0.000000 2.166120 3.242468 2.585784 2.768860 1.025361 1.666028 0.000000 4.325615 5.352234 4.334731 3.168947 5.074525 6.057645 4.923700 0.000000 3.180977 4.231265 1.936197 3.530499 3.764261 4.289063 3.424077 4.076174 0.000000 3.484671 4.674959 3.438943 3.870607 2.549029 3.013307 1.525154 5.145484 3.424970 0.000000 3.813822 4.928390 3.446646 4.418832 2.999119 3.247935 2.069118 5.675529 3.191659 0.976704 0.000000 3.395733 3.281780 3.793935 4.660587 2.558971 1.548428 3.010764 7.515147 5.186640 4.031324 3.967994 0.000000 3.416117 3.372844 3.429875 4.775594 2.848183 1.983015 3.167050 7.465993 4.662052 4.022967 3.749447 0.990872 0.000000 3.708907 5.020948 3.552945 3.790984 3.080075 3.740196 2.110103 4.443193 3.161432 0.977174 1.556860 4.888585 4.831770 0.000000 3.722358 3.237976 4.245461 4.978594 3.120387 2.142586 3.766618 7.993026 5.821880 4.921082 4.900268 0.962499 1.571326 5.744002 0.000000 3.844477 4.990791 3.975458 2.723957 4.359320 5.364842 4.124275 0.961726 3.811416 4.300318 4.911826 6.855011 6.865773 3.608622 7.385929 0.000000 2.961799 4.050413 3.295858 1.760166 3.589399 4.586332 3.535088 1.548343 3.582690 4.035053 4.661669 6.081676 6.133289 3.533363 6.545769 0.974439 0.000000 4.036490 5.141170 2.847060 4.333882 4.397594 4.900570 3.866894 4.447000 0.969595 3.469668 3.100190 5.733572 5.174752 3.095042 6.451910 4.164936 4.130657 0.000000 4.158078 5.401886 3.214049 4.197173 4.397910 5.042172 3.749285 3.884911 1.537290 3.160986 2.994814 6.051939 5.624227 2.546381 6.810797 3.525825 3.658632 0.974122 0.000000 3.622517 3.812269 2.930574 4.940250 3.534273 3.060862 3.607244 7.147668 3.645755 4.115574 3.560070 2.675461 1.717003 4.719690 3.184124 6.673657 6.058314 4.064603 4.735726 0.000000 3.897392 4.383391 3.074283 5.094310 3.650000 3.318409 3.442672 6.987739 3.304057 3.583628 2.869443 3.132203 2.266693 4.152089 3.827883 6.471198 5.971031 3.512986 4.152145 0.975878 0.000000 2.951540 3.164883 2.099747 4.224279 3.233300 2.974851 3.404748 6.385257 2.996124 4.068256 3.640309 2.992757 2.171286 4.529946 3.423571 5.988993 5.349933 3.586184 4.276371 0.967234 1.530156 0.000000 4.465547 5.832931 4.092736 4.090714 4.383911 5.210714 3.605964 3.310900 3.083774 2.812398 3.158069 6.468321 6.314658 1.849911 7.257094 2.666573 3.068829 2.830634 1.893612 5.887050 5.320211 5.485217 0.000000 4.158753 5.494682 3.954696 3.504576 4.290177 5.219244 3.686871 2.357388 3.210537 3.273232 3.767475 6.599796 6.510466 2.378803 7.304339 1.687315 2.206738 3.206994 2.341691 6.167416 5.734385 5.643605 0.990462 0.000000 5.394679 6.764076 5.054141 4.945423 5.228025 6.045984 4.402727 3.765434 3.953763 3.437619 3.778560 7.288426 7.158929 2.470344 8.103596 3.179603 3.758612 3.564750 2.600124 6.742887 6.114370 6.391505 0.962088 1.570713 0.000000 4.549047 5.464912 3.648956 5.390393 4.144358 4.159607 3.481213 6.535646 2.959077 2.815046 1.874358 4.413912 3.787002 3.135012 5.278355 5.964288 5.727954 2.659922 3.066764 2.831382 1.880765 3.062069 4.137759 4.807410 4.758040 0.000000 4.338457 5.344844 3.260505 5.020862 4.220580 4.428256 3.575335 5.815419 2.129990 2.950812 2.172634 4.913853 4.279594 2.986105 5.732199 5.337059 5.174928 1.692365 2.195951 3.159671 2.329179 3.093349 3.568409 4.194449 4.227566 0.994264 0.000000 5.510233 6.403656 4.574034 6.335045 5.070972 5.036826 4.372961 7.293446 3.701180 3.538791 2.572548 5.144908 4.488844 3.807982 6.007373 6.739566 6.581012 3.221810 3.615176 3.477591 2.505035 3.828474 4.692124 5.461130 5.179292 0.962045 1.579353 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.483,-1.5655,-.2747;1.5277,-2.357,-.6786;.2863,-.4835,-1.1872;-.7248,-2.2658,-.139;.8348,-.9945,1.0806;1.8267,-.7761,1.1678;.2844,-.1832,1.3811;-3.8012,-1.8701,-.788;-.961,.9372,-1.6052;-.4625,1.0853,1.7801;-.073,1.8539,1.3202;3.2836,-.2534,1.1274;3.2301,.3651,.3551;-1.4049,1.0734,1.522;3.9497,-.9148,.9146;-3.3514,-1.5583,.0028;-2.4478,-1.9208,-.0376;-1.3882,1.7995,-1.4867;-2.114,1.6286,-.8598;2.6086,1.2886,-.9522;2.0158,1.999,-.6418;2.0183,.6808,-1.4188;-3.0442,1.0058,.6675;-3.273,.068,.4458;-3.8164,1.3928,1.0914;.5202,2.9782,-.0572;-.2054,2.6991,-.6769;.5459,3.9399,-.0522; 0.6394985 0.5008613 0.3611285 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 612 RedAO= T EigKep= 3.64D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 684 684 684 684 684 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.521020799894 -936.561920000727 -0.040899200833 -936.562127674410 -0.000207673683 -936.562413025215 -0.000285350805 -936.562430947839 -0.000017922624 -936.562432280001 -0.000001332163 -936.562432392586 -0.000000112585 -936.562432406148 -0.000000013562 -936.562432406314 -0.000000000166 -936.562432406404 -0.000000000090 -936.562432406 10 9.335049386103e+02 -4.122946926267e+03 1.302001698360e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2493.500S Fri May 5 11:09:40 2023 -24.65592 -24.65546 -24.64107 -19.17079 -19.15865 -19.15305 -19.15254 -19.14505 -19.14154 -19.13652 -19.13118 -6.86395 -1.20772 -1.16723 -1.16127 -1.07210 -1.05300 -1.04455 -1.03697 -1.03445 -1.02590 -1.02012 -1.01482 -0.59894 -0.59265 -0.57711 -0.56933 -0.56408 -0.55828 -0.55156 -0.55082 -0.54036 -0.52916 -0.51063 -0.49928 -0.46405 -0.45111 -0.44026 -0.43049 -0.42815 -0.41731 -0.41541 -0.40851 -0.40509 -0.39856 -0.39166 -0.38293 -0.37763 -0.37255 -0.35761 -0.34994 -0.34806 -0.34460 -0.34182 -0.33288 -0.32710 -0.02001 0.00073 0.01505 0.02441 0.03836 0.05510 0.06127 0.07403 0.08377 0.09563 0.10146 0.10270 0.11241 0.12423 0.12530 0.13436 0.13685 0.14701 0.15171 0.15580 0.16277 0.16472 0.16999 0.18377 0.18561 0.18660 0.19612 0.19910 0.20291 0.21192 0.21465 0.21827 0.22327 0.22824 0.23139 0.24130 0.24936 0.25065 0.25356 0.25702 0.25901 0.26474 0.26881 0.27496 0.27992 0.28831 0.29063 0.29901 0.30284 0.30972 0.31732 0.32232 0.33261 0.33640 0.34685 0.35398 0.37014 0.37964 0.39084 0.39973 0.40765 0.41564 0.42312 0.43459 0.44537 0.45296 0.46239 0.47254 0.47759 0.48559 0.48699 0.49932 0.50863 0.51215 0.52066 0.52532 0.52885 0.54266 0.54532 0.55326 0.56279 0.57292 0.57488 0.59097 0.59840 0.61111 0.62074 0.62868 0.63074 0.63429 0.64897 0.66315 0.66718 0.67555 0.67991 0.68500 0.71099 0.71482 0.72156 0.73914 0.74494 0.76055 0.77014 0.79036 0.80035 0.80884 0.81190 0.81276 0.82505 0.82893 0.83800 0.84472 0.85688 0.86894 0.87352 0.88138 0.88633 0.89966 0.90915 0.91920 0.92475 0.92739 0.93656 0.95599 0.95732 0.96348 0.97134 0.97588 0.98220 0.99443 1.00037 1.00747 1.01763 1.02601 1.02966 1.03182 1.03431 1.04631 1.05280 1.06242 1.06889 1.07668 1.08242 1.08737 1.09577 1.10264 1.11984 1.13409 1.14002 1.14860 1.15842 1.16584 1.17259 1.18118 1.18673 1.19206 1.19768 1.21606 1.21801 1.23108 1.23949 1.24909 1.25288 1.25778 1.27033 1.28516 1.28970 1.29600 1.30878 1.31518 1.32905 1.33762 1.34445 1.34977 1.35514 1.36802 1.37080 1.38680 1.38877 1.40053 1.40628 1.40926 1.41469 1.42769 1.44602 1.45585 1.45730 1.47295 1.48010 1.48814 1.49493 1.50999 1.52048 1.52208 1.53975 1.54437 1.55594 1.56322 1.57089 1.58569 1.59717 1.60717 1.61389 1.62517 1.64141 1.66696 1.67642 1.68538 1.69233 1.70631 1.72131 1.74353 1.75600 1.76672 1.77072 1.78880 1.80582 1.82622 1.84395 1.86468 1.87627 1.91706 1.92629 1.95006 1.96449 1.99430 2.00933 2.02468 2.04892 2.07510 2.08146 2.10093 2.13267 2.13707 2.15787 2.18375 2.20183 2.21009 2.24522 2.26588 2.28713 2.31407 2.32383 2.37755 2.48015 2.51889 2.59991 2.61750 2.64357 2.68618 2.70135 2.71216 2.73282 2.74293 2.74964 2.76105 2.78089 2.80481 2.82218 2.82700 2.83592 2.86839 2.87440 2.88023 2.96611 3.00331 3.03390 3.04660 3.08421 3.11873 3.14330 3.14476 3.15531 3.17467 3.20951 3.21173 3.22962 3.26376 3.27875 3.28810 3.30658 3.31129 3.32624 3.33775 3.35601 3.36600 3.36886 3.38481 3.39915 3.40813 3.41539 3.42507 3.43445 3.43975 3.44718 3.45192 3.47584 3.48172 3.49282 3.49644 3.51006 3.51521 3.52565 3.53637 3.56137 3.58197 3.58820 3.63463 3.66858 3.70451 3.73261 3.79190 3.79544 3.81988 3.84194 3.89873 3.90742 3.94146 3.97589 4.00459 4.02070 4.03523 4.07865 4.08707 4.09447 4.13079 4.13845 4.15490 4.17230 4.17753 4.20539 4.21163 4.23408 4.25993 4.27523 4.27953 4.31908 4.33172 4.34437 4.35123 4.37105 4.38443 4.41107 4.61063 4.61644 4.62647 4.63115 4.63830 4.65575 4.67859 4.69508 4.69726 4.69991 4.71214 4.73288 4.74316 4.75838 4.77003 4.77265 4.78289 4.80943 4.81532 4.82505 4.83883 4.85183 4.85464 4.88766 4.91943 4.93138 4.95805 4.97254 4.99863 5.00449 5.04173 5.04487 5.05090 5.06942 5.08073 5.09875 5.10884 5.12490 5.13340 5.15377 5.15766 5.16562 5.18296 5.19839 5.21103 5.22225 5.22875 5.23682 5.25416 5.25657 5.26841 5.28030 5.28322 5.29659 5.30735 5.32774 5.33837 5.36022 5.36144 5.37291 5.37916 5.39976 5.40698 5.41313 5.42982 5.43339 5.44388 5.45846 5.46838 5.47135 5.48294 5.50166 5.52638 5.54048 5.55629 5.56102 5.57248 5.58448 5.59267 5.59501 5.60900 5.61531 5.62299 5.63069 5.68857 5.70834 5.71559 5.72789 5.74480 5.75767 5.76643 5.76936 5.78660 5.81833 5.82537 5.84130 5.85159 5.87937 5.93108 6.09611 6.42670 6.47004 6.51758 6.53240 6.54959 6.57355 6.64041 6.64600 6.64940 6.65381 6.65776 6.71513 6.74350 6.75650 6.77204 6.79570 6.86100 6.90318 6.91469 6.92186 6.92848 6.94718 6.95885 6.97090 6.99317 6.99927 7.00582 7.01065 7.01694 7.03174 7.04963 7.06772 7.08394 7.09630 7.13412 7.15806 7.18858 7.23576 7.34218 7.36797 7.44693 7.45735 7.48185 7.65837 8.03702 8.05295 14.34210 14.34669 14.35127 14.37432 14.37817 14.38332 14.39426 14.39822 14.40340 14.40791 14.41662 14.42231 14.42697 14.42908 14.43955 14.44748 14.45259 14.45454 14.46630 14.47688 14.48694 14.49480 14.50050 14.59422 14.64384 14.65108 14.66170 14.67215 14.68169 14.69196 14.69565 14.78192 14.94186 15.02228 15.02714 15.03083 15.05315 15.05657 15.07788 15.08596 16.00713 19.33507 19.35027 19.36257 19.36597 19.37610 19.39618 19.41720 19.42565 19.45008 19.47845 19.49498 19.57450 19.59500 19.66127 19.68245 50.00017 50.00309 50.00824 50.01305 50.03691 50.05363 50.07420 50.11181 66.99374 67.07262 67.09042 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.112740 -0.351606 -0.415991 -0.470703 -1.036109 0.545506 0.649367 0.239945 0.298468 -0.696842 0.329235 -0.695421 0.442023 0.354263 0.230991 -0.669049 0.415468 -0.606193 0.319624 -0.604785 0.353437 0.259491 -0.706642 0.460177 0.256649 -0.710022 0.430668 0.265309 -0.00000 -3.1452 3.0097 0.4292 4.3744 -57.8265 -69.7826 -81.4893 -2.3563 1.8472 3.5606 11.8729 -0.0831 -11.7898 -2.3563 1.8472 3.5606 -50.7777 65.7081 -11.3701 -9.0573 -19.4802 6.1151 -11.1305 -13.6157 6.4817 -24.1666 -1431.8386 -1066.6691 -538.9441 -140.3525 33.5950 47.0836 20.5783 -21.3674 16.1640 -479.0976 -395.6055 -317.4975 74.0765 22.7152 2.7870 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-137 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5624324 RMSD=3.128e-09 Dipole=-0.3960748,-1.3064634,1.0479282 Quadrupole=-3.2982622,6.5754132,-3.277151,-4.4303994,-3.774231,-4.8000913 PG=C01 [X(B1F3H16O8)] 0 0.936582483 0.6726473299 -1.1424539312 0 0.9961960144 1.6183567562 -2.1339063277 0 -0.2333433527 -0.1354802988 -1.284280338 0 2.0611036093 -0.1650270826 -1.1050203768 0 0.8629949456 1.3980478256 0.1823888093 0 0.3112171423 2.2535833505 0.1299653961 0 0.5430293534 0.8402082134 0.981013386 0 2.7416059703 -3.2330947648 -0.6974639591 0 -1.0529369612 -1.7478934162 -0.5934475879 0 -0.0321393093 0.0389862796 2.1443354252 0 -1.0056295996 0.0075351699 2.0716828679 0 -0.7320445797 3.3924286068 0.0192158134 0 -1.5247137587 2.8797496523 -0.2818860825 0 0.2619412056 -0.89285809 2.1514859937 0 -0.5476405674 4.051664393 -0.6573994744 0 2.6157563457 -2.5894798829 0.0059831395 0 2.5259838833 -1.7231669067 -0.4310232953 0 -1.5377103754 -2.2841569978 0.0527187802 0 -0.8500891475 -2.6251190156 0.6525810887 0 -2.5472995763 1.5747813251 -0.7285124362 0 -2.7631668776 1.0081145544 0.0360971385 0 -1.9919111361 1.0118528765 -1.2854651142 0 0.6505736663 -2.6683116898 1.8066653167 0 1.4257100291 -2.7331301098 1.1934959436 0 0.8188652723 -3.2680619094 2.5398708802 0 -2.719692756 -0.3058570207 1.3810379391 0 -2.4392991746 -1.1301543424 0.9009604488 0 -3.5172132216 -0.514104327 1.8771474397