Gaussian 16 GINC-BELVIS27 LAMSABHI Optimization 6Agua-BF3 CONF40 gas EM64L-G16RevC.01 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8765,.3106,.2201;.8496,1.6954,.19;.6317,-.2154,-1.0473;2.0757,-.1717,.7185;-.2121,-.1403,1.1821;-.1475,-1.1111,1.4762;-1.1864,.0762,.9178;-.1843,2.8604,-1.0214;-1.8115,1.7928,-1.995;1.6183,-2.9414,-.8319;-2.567,.3639,.4646;-2.5173,.5514,-.5168;-.0169,-2.6067,1.8127;.328,-2.7546,2.6963;-3.1969,-.35,.5826;.6837,-2.9156,1.1904;-2.1873,.8873,-2.0588;-1.4367,.3362,-2.2982;-.9397,3.2334,-1.4934;-1.4348,3.7148,-.8275;1.9759,-3.0184,.0566;2.3916,-2.1614,.2145; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4237512/Gau-28542.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4237512/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF40/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-BF3 CONF40 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 19 17 19 21 12 15 17 14 16 21 18 20 22 1.3854 1.3938 1.3853 1.5212 1.0164 1.0324 1.5385 1.4813 0.9657 0.9824 1.757 0.9609 1.0004 0.9594 1.6123 0.96 0.9866 1.7222 0.9615 0.9593 0.9655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 17 7 7 12 6 6 14 9 9 12 8 8 9 10 10 16 1 1 1 1 1 1 5 5 5 9 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 19 12 15 15 14 16 16 12 18 18 9 20 20 16 22 22 110.7402 111.8772 107.2226 110.3499 109.7241 106.7847 114.8695 116.822 109.5352 164.587 106.8735 115.4574 107.0217 112.4327 103.0998 106.0936 102.0184 104.2324 106.1736 102.1817 104.9669 110.7019 108.9487 103.9074 99.3409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 5 5 11 13 5 5 11 13 6 7 12 16 6 7 12 16 13 11 17 21 13 11 17 21 15 8 1 1 15 8 1 1 -1 -1 -1 -1 -2 -2 -2 -2 180.2776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.9434 171.0731 165.4782 175.3565 177.1185 181.6989 177.0053 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 19 19 17 17 20 7 7 15 15 6 6 14 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 9 9 9 9 9 11 11 11 11 13 13 13 13 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 19 19 19 17 17 17 17 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 12 18 8 20 8 9 18 9 18 10 22 10 22 -165.1664 64.49 74.5021 -55.8415 -45.1023 -175.4459 17.5454 135.682 -114.0058 4.1307 104.7115 -8.8538 -123.1275 123.3072 39.2324 -71.1208 28.4189 -82.9288 111.3477 -76.024 31.5574 160.5596 -91.859 -69.368 36.8657 175.4711 -78.2952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 675.6081013046 22 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= 292 RedAO= T EigKep= 2.23D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 39 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00107 0.00188 0.00355 0.00658 0.00924 0.01102 0.01307 0.01717 0.01886 0.02370 0.02539 0.02862 0.02992 0.03191 0.03692 0.04205 0.04660 0.05460 0.05851 0.06153 0.06697 0.07080 0.07841 0.08275 0.08645 0.09844 0.10369 0.11017 0.11732 0.11988 0.12510 0.14109 0.14722 0.15946 0.16872 0.17324 0.18183 0.23853 0.25004 0.25356 0.26566 0.32615 0.37651 0.42485 0.44499 0.44952 0.48012 0.49741 0.50784 0.52526 0.54548 0.55093 0.55411 0.55492 0.55609 0.55982 0.57797 1.17893 3.63971 -4.76945728e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.62996 2.65465 2.63761 2.87871 1.90972 1.93142 2.98533 2.89687 1.83418 1.85072 3.44132 1.81878 1.88874 1.81691 3.11825 1.81829 1.86684 3.26667 1.82794 1.81668 1.83676 1.93730 1.96453 1.87128 1.92322 1.90055 1.86376 1.98073 1.99338 1.92349 2.77701 1.86495 2.12151 1.87892 2.07236 1.83688 1.86309 1.87819 1.80883 1.80284 1.76106 1.85627 2.22001 2.08651 1.84556 1.74686 3.16127 3.04980 2.92465 2.86374 3.03855 3.09456 3.13941 3.06713 -2.92442 1.13397 1.26139 -0.96340 -0.81497 -3.03977 0.29050 2.43924 -1.94388 0.20486 2.07869 0.00363 -1.97536 2.23277 1.14179 -0.76033 -0.13168 -2.23326 2.10158 -1.44164 0.43161 2.56629 -1.84365 -1.59475 0.34667 2.53667 -1.80509 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00005 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00004 0.00003 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00007 -0.00002 0.00014 0.00002 -0.00001 -0.00003 0.00007 -0.00000 -0.00002 0.00014 0.00000 0.00004 -0.00000 -0.00016 0.00000 -0.00000 0.00013 0.00001 -0.00000 0.00001 0.00003 -0.00004 -0.00002 0.00004 -0.00001 -0.00001 -0.00006 -0.00007 -0.00001 0.00009 0.00002 0.00010 -0.00001 0.00000 0.00003 -0.00004 -0.00004 -0.00003 -0.00024 0.00002 0.00003 0.00005 -0.00004 -0.00000 -0.00004 -0.00019 -0.00005 -0.00001 -0.00008 -0.00018 0.00014 0.00008 -0.00004 -0.00003 0.00009 -0.00005 0.00007 -0.00009 0.00003 0.00000 0.00014 0.00008 0.00022 0.00005 0.00003 -0.00019 -0.00021 0.00033 0.00063 -0.00040 -0.00050 0.00010 -0.00004 -0.00018 -0.00021 -0.00035 -0.00003 -0.00009 -0.00002 -0.00008 -0.00002 -0.00001 0.00004 -0.00006 0.00003 -0.00001 -0.00016 -0.00001 -0.00002 0.00000 -0.00012 -0.00000 -0.00000 -0.00001 -0.00012 -0.00000 0.00001 -0.00010 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00004 0.00003 0.00001 0.00000 -0.00010 -0.00005 0.00025 0.00013 0.00020 0.00005 0.00005 -0.00005 -0.00001 -0.00018 0.00000 -0.00002 0.00009 0.00001 -0.00037 -0.00024 -0.00003 0.00001 0.00013 -0.00004 0.00010 0.00007 0.00010 -0.00012 0.00015 0.00006 -0.00021 -0.00005 -0.00023 -0.00007 -0.00020 -0.00005 0.00010 0.00041 0.00027 0.00058 0.00010 0.00015 -0.00002 0.00004 -0.00026 -0.00018 0.00021 0.00034 -0.00014 0.00008 0.00003 -0.00038 -0.00042 0.00024 0.00015 0.00019 0.00010 0.00002 -0.00009 0.00002 0.00008 0.00005 -0.00002 -0.00019 0.00006 -0.00002 -0.00002 0.00002 -0.00000 0.00003 -0.00001 -0.00028 -0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00004 -0.00004 -0.00002 -0.00000 0.00003 0.00000 -0.00005 -0.00017 -0.00006 0.00034 0.00015 0.00031 0.00004 0.00005 -0.00002 -0.00005 -0.00022 -0.00003 -0.00025 0.00011 0.00004 -0.00032 -0.00028 -0.00003 -0.00002 -0.00006 -0.00009 0.00009 -0.00001 -0.00008 0.00002 0.00023 0.00002 -0.00024 0.00004 -0.00028 -0.00000 -0.00029 -0.00002 0.00010 0.00055 0.00035 0.00080 0.00015 0.00017 -0.00021 -0.00018 0.00007 0.00045 -0.00019 -0.00015 -0.00004 0.00003 -0.00015 -0.00059 -0.00078 0.00021 0.00006 0.00017 0.00002 2.62998 2.65456 2.63763 2.87879 1.90977 1.93140 2.98515 2.89693 1.83416 1.85071 3.44135 1.81878 1.88877 1.81690 3.11798 1.81829 1.86684 3.26669 1.82794 1.81667 1.83676 1.93733 1.96449 1.87126 1.92322 1.90058 1.86376 1.98068 1.99322 1.92343 2.77734 1.86510 2.12181 1.87896 2.07242 1.83687 1.86305 1.87796 1.80880 1.80258 1.76117 1.85631 2.21969 2.08623 1.84553 1.74684 3.16121 3.04971 2.92474 2.86373 3.03847 3.09458 3.13964 3.06715 -2.92466 1.13401 1.26111 -0.96341 -0.81527 -3.03978 0.29060 2.43979 -1.94353 0.20566 2.07884 0.00380 -1.97556 2.23259 1.14187 -0.75988 -0.13188 -2.23341 2.10154 -1.44161 0.43145 2.56570 -1.84443 -1.59454 0.34674 2.53684 -1.80506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000012 0.001114 0.000305 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.381887e-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 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 19 17 19 21 12 15 17 14 16 21 18 20 22 1.3917 1.4048 1.3958 1.5233 1.0106 1.0221 1.5798 1.533 0.9706 0.9794 1.8211 0.9625 0.9995 0.9615 1.6501 0.9622 0.9879 1.7286 0.9673 0.9613 0.972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 17 7 7 12 6 6 14 9 9 12 8 8 9 10 10 16 1 1 1 1 1 1 5 5 5 9 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 19 12 15 15 14 16 16 12 18 18 9 20 20 16 22 22 110.999 112.5592 107.2166 110.1924 108.8936 106.7856 113.4873 114.2124 110.2077 159.1107 106.8536 121.5534 107.6542 118.7377 105.2457 106.7475 107.6123 103.6386 103.2949 100.9014 106.3564 127.1974 119.5483 105.7428 100.0879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 5 5 11 13 5 5 11 6 7 12 16 6 7 12 13 11 17 21 13 11 17 15 8 1 1 15 8 1 -1 -1 -1 -1 -2 -2 -2 181.1277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.7405 167.5701 164.0805 174.0962 177.3052 179.875 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 19 19 17 17 20 7 7 15 15 6 6 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 9 9 9 9 9 11 11 11 11 13 13 13 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 19 19 19 17 17 17 17 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 12 18 8 20 8 9 18 9 18 10 22 10 -167.557 64.9718 72.2723 -55.199 -46.6946 -174.1659 16.6444 139.7582 -111.3761 11.7376 119.1002 0.2078 -113.1796 127.9281 65.4198 -43.5639 -7.5449 -127.9564 120.4115 -82.5998 24.7292 147.0377 -105.6332 -91.3727 19.863 145.3405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0214320233 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8765,.3106,.2201;.8496,1.6954,.19;.6317,-.2154,-1.0473;2.0757,-.1717,.7185;-.2121,-.1403,1.1821;-.1475,-1.1111,1.4762;-1.1864,.0762,.9178;-.1843,2.8604,-1.0214;-1.8115,1.7928,-1.995;1.6183,-2.9414,-.832;-2.567,.3639,.4646;-2.5173,.5514,-.5168;-.0169,-2.6067,1.8127;.328,-2.7546,2.6963;-3.1969,-.35,.5826;.6837,-2.9156,1.1904;-2.1873,.8873,-2.0588;-1.4367,.3362,-2.2982;-.9397,3.2334,-1.4934;-1.4348,3.7148,-.8275;1.9759,-3.0184,.0566;2.3916,-2.1614,.2145; 0.000000 1.385370 0.000000 1.393847 2.286855 0.000000 1.385321 2.295345 2.281423 0.000000 1.521179 2.341189 2.384943 2.334564 0.000000 2.155835 3.244179 2.788755 2.529669 1.016435 0.000000 2.190263 2.701197 2.692946 3.277576 1.032448 1.673592 0.000000 3.027876 1.973259 3.182374 4.162742 3.722952 4.691703 3.537812 0.000000 3.785358 3.444615 3.301629 5.131549 4.048326 4.821898 3.438244 2.176131 0.000000 3.497510 4.809909 2.906996 3.206901 3.905556 3.434463 4.475947 6.078364 5.960670 0.000000 3.452585 3.677135 3.585128 4.680391 2.512856 3.008812 1.481279 3.757385 2.943130 5.488448 0.000000 3.481254 3.625545 3.284205 4.810909 2.945965 3.514538 2.013737 3.321040 2.055324 5.422432 1.000363 0.000000 3.441693 4.678859 3.783929 3.391983 2.553223 1.538540 3.060512 6.160298 6.088905 3.127302 4.140630 4.653189 0.000000 3.978481 5.133821 4.533665 3.692955 3.069091 2.101428 3.670204 6.753695 6.874960 3.761435 4.804870 5.417537 0.960019 0.000000 4.142560 4.551064 4.163317 5.277414 3.051638 3.267547 2.082383 4.685682 3.626984 5.648288 0.959388 1.575769 4.088813 4.761837 0.000000 3.374459 4.721149 3.507212 3.112780 2.916301 2.007146 3.538699 6.245591 6.208188 2.228021 4.674245 5.018043 0.986631 1.555702 4.691548 0.000000 3.861681 3.864298 3.191557 5.196904 3.932006 4.544268 3.243370 2.996878 0.982443 5.535984 2.604906 1.612299 5.648627 6.496256 3.086630 5.767280 0.000000 3.419512 3.642200 2.479375 4.657790 3.720113 4.242953 3.236156 3.093587 1.534338 4.714415 2.985220 2.094674 5.251274 6.132906 3.445090 5.219217 0.961516 0.000000 3.844127 2.898450 3.816145 5.057645 4.366863 5.321716 3.980230 0.965689 1.756971 6.716350 3.836122 3.261272 6.774105 7.417359 4.716539 6.902753 2.716658 3.047685 0.000000 4.245972 3.214347 4.445884 5.460663 4.516110 5.500321 4.043123 1.526900 2.280130 7.323052 3.765615 3.357916 6.995892 7.574850 4.649318 7.247201 3.174426 3.684829 0.959347 0.000000 3.509677 4.848336 3.298789 2.924353 3.786581 3.187803 4.507644 6.355252 6.457692 0.960858 5.678453 5.767306 2.687909 3.123069 5.844296 1.722240 6.087854 5.333319 7.070259 7.599423 0.000000 2.899341 4.153669 2.911340 2.076673 3.435170 3.023526 4.278238 5.777633 6.179300 1.517039 5.570191 5.656094 2.924578 3.281703 5.886259 2.106678 5.952186 5.216046 6.566438 7.089205 0.965505 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2964,-.8723,-.3278;-.8059,-1.4864,-.8996;.101,-.6806,1.0389;1.4607,-1.5887,-.5521;.4694,.4736,-1.0153;1.369,.9205,-.8599;-.2865,1.1644,-.884;-2.6902,-1.3706,-.3252;-3.0433,.3255,.9916;2.7969,-.2483,2.0367;-1.3728,2.1359,-.6188;-1.8674,1.806,.1857;2.726,1.5582,-.5151;3.3498,1.5083,-1.2431;-1.0872,3.0312,-.4254;3.0796,.9645,.1892;-2.5508,1.0506,1.4353;-1.8381,.6025,1.8998;-3.5375,-.9833,-.0713;-3.906,-.6373,-.8867;3.3738,-.3406,1.2738;2.9748,-1.0588,.7667; 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0.000000 1.391715 0.000000 1.404780 2.304663 0.000000 1.395763 2.318504 2.296770 0.000000 1.523349 2.347867 2.383252 2.344529 0.000000 2.137511 3.240216 2.746721 2.524059 1.010578 0.000000 2.154599 2.670398 2.639842 3.261105 1.022066 1.667168 0.000000 2.983943 1.866324 3.167097 4.046780 3.817526 4.757830 3.692184 0.000000 3.687863 3.297967 3.147073 5.004687 4.122911 4.880313 3.574283 2.219668 0.000000 3.816830 5.111061 3.336900 3.284769 4.299808 3.780987 4.931603 6.388004 6.369264 0.000000 3.402354 3.581927 3.482416 4.671777 2.551764 3.081592 1.532958 3.885738 3.060907 6.044625 0.000000 3.389363 3.483847 3.141965 4.746495 2.965562 3.554125 2.058480 3.417746 2.158694 5.966108 0.999477 0.000000 3.431717 4.695042 3.718995 3.372164 2.587558 1.579770 3.103216 6.229189 6.157874 3.294288 4.283866 4.748989 0.000000 4.110978 5.299116 4.581879 3.863947 3.185483 2.209792 3.749857 6.931685 7.004579 3.893279 4.950067 5.524553 0.962198 0.000000 4.184949 4.509170 4.147561 5.382673 3.183284 3.472030 2.194750 4.811895 3.729801 6.376106 0.961467 1.583111 4.398444 5.026718 0.000000 3.381071 4.738850 3.502119 3.062586 2.974983 2.071803 3.616558 6.289693 6.282566 2.357013 4.851396 5.155544 0.987889 1.565106 5.049611 0.000000 3.645980 3.617208 2.907370 4.968470 3.881426 4.488190 3.252608 2.982385 0.979361 5.911569 2.634953 1.650108 5.615812 6.497633 3.143626 5.759938 0.000000 3.079734 3.296702 2.088942 4.295749 3.542749 4.057232 3.129290 2.993923 1.530222 5.011915 2.950218 2.095864 5.087680 6.004395 3.495249 5.092918 0.967302 0.000000 3.794953 2.801879 3.718768 4.923716 4.543226 5.465409 4.252322 0.970605 1.821071 6.998356 4.118113 3.486847 6.910903 7.661206 4.972886 6.985395 2.758254 2.980259 0.000000 4.472773 3.320524 4.580460 5.575080 5.086905 6.058164 4.752818 1.546541 2.521361 7.867005 4.513799 3.984842 7.565559 8.261766 5.357335 7.712442 3.470078 3.839164 0.961343 0.000000 3.505646 4.824789 3.390663 2.776757 3.834860 3.237616 4.592171 6.311085 6.503874 0.962455 5.859750 5.924598 2.690597 3.160275 6.217719 1.728646 6.091151 5.246979 7.015586 7.823600 0.000000 2.774646 4.008025 2.849871 1.877135 3.371841 2.992523 4.212365 5.539115 5.988247 1.542297 5.553667 5.588538 2.926158 3.429786 6.048170 2.126394 5.704360 4.867523 6.294765 7.074730 0.971973 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2269,-.7129,-.4099;-.9103,-1.2036,-1.0447;.0092,-.5658,.9701;1.3521,-1.5067,-.6382;.5241,.6549,-1.0111;1.437,1.0127,-.7662;-.1927,1.3592,-.8251;-2.6888,-1.3415,-.496;-3.0339,.2341,1.0289;3.16,-.8636,2.0278;-1.3446,2.3042,-.4643;-1.8456,1.8767,.2874;2.8557,1.4878,-.2592;3.5438,1.6641,-.9083;-1.1863,3.2218,-.2247;3.1861,.7539,.3136;-2.456,.8941,1.4642;-1.6877,.3764,1.7423;-3.522,-1.1642,-.0308;-4.2126,-1.1733,-.6994;3.3912,-.7729,1.098;2.7384,-1.3035,.611; 1.2224515 0.5537866 0.4777917 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 2.18D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 5.57690362e-01 1.25526591e+00 -2.02112520e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.000647932 0.001339878 0.003656678 -0.003028058 0.008162925 -0.001923975 -0.004553437 -0.004015858 -0.006673229 0.006142966 -0.006165721 0.002973049 -0.002321034 -0.000892404 0.001518375 0.000340020 0.003302710 -0.001506573 0.004220616 -0.000503226 0.000472324 0.004743070 -0.002009611 0.003444970 0.000617983 0.001448101 -0.001264120 -0.000337351 -0.000441917 -0.003849894 -0.000588556 0.001448370 0.000920643 -0.001040981 -0.000316359 -0.001251550 -0.001410232 0.000096584 -0.000077166 0.000323516 -0.001693296 0.003070895 -0.002927230 -0.001504463 0.000735926 0.001489901 -0.001787982 -0.000671836 -0.002112571 0.000112397 0.000486472 0.003401597 -0.002262823 -0.001466636 -0.001755548 -0.000729340 -0.003381029 -0.001225934 0.003080291 0.002252119 -0.001639180 -0.001788114 0.002008981 0.002308374 0.005119861 0.000525577 0.008162925 0.002732655 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.548847190834 -783.548847669665 -0.000000478831 -783.548847670261 -0.000000000596 -783.548847676206 -0.000000005945 -783.548847676446 -0.000000000240 -783.548847676486 -0.000000000039 -783.548847676 6 7.811818728230e+02 -3.212158853701e+03 9.710560438570e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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) PT25804.100S Wed Oct 12 20:32:32 2022 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 B F F F O H H H H H O H O H H H O H O H O H 0.870036 -0.378330 -0.371664 -0.363823 -0.875737 0.531770 0.544018 0.311050 0.388981 0.261987 -0.707205 0.423365 -0.692978 0.283972 0.281583 0.418897 -0.625623 0.268034 -0.573921 0.258384 -0.538405 0.285610 -0.00000 -24.65932 -24.65812 -24.65478 -19.18227 -19.15818 -19.15293 -19.14803 -19.13858 -19.12824 -6.88017 -1.21687 -1.17560 -1.16969 -1.08268 -1.05149 -1.03961 -1.03568 -1.02926 -1.01279 -0.60846 -0.60553 -0.57490 -0.56259 -0.56115 -0.55594 -0.54587 -0.53105 -0.51701 -0.51135 -0.45924 -0.44584 -0.43503 -0.42808 -0.42121 -0.41539 -0.41280 -0.40536 -0.39860 -0.38382 -0.38131 -0.37576 -0.35764 -0.34687 -0.34614 -0.33557 -0.32232 -0.01790 0.00301 0.01749 0.02751 0.04704 0.06335 0.07930 0.08731 0.09714 0.10845 0.12043 0.12985 0.13380 0.14156 0.14480 0.15448 0.15977 0.16368 0.16966 0.17335 0.18239 0.18636 0.19127 0.19610 0.20185 0.20845 0.21763 0.22357 0.23375 0.24021 0.24703 0.26177 0.26273 0.26864 0.27941 0.28070 0.28816 0.29316 0.30567 0.30977 0.31728 0.32521 0.33381 0.34067 0.35380 0.36476 0.37006 0.37644 0.39192 0.39962 0.42585 0.44427 0.45477 0.46683 0.47986 0.48711 0.49436 0.50177 0.51482 0.53289 0.54105 0.54572 0.56376 0.56578 0.57237 0.59463 0.60705 0.61509 0.63857 0.64766 0.66809 0.76112 0.91626 0.92329 0.93470 0.94006 0.95298 0.96848 0.97902 0.98698 0.99546 0.99675 1.01112 1.02043 1.02750 1.05140 1.06459 1.07086 1.07800 1.08969 1.10969 1.14887 1.21653 1.22136 1.23561 1.26123 1.27252 1.28039 1.28596 1.30070 1.31510 1.32985 1.34165 1.35443 1.36308 1.37806 1.38079 1.38672 1.40320 1.41008 1.41455 1.42862 1.43473 1.44850 1.46072 1.48204 1.51803 1.53493 1.54159 1.56398 1.57009 1.58479 1.59722 1.61542 1.62379 1.68716 1.70257 1.72059 1.74126 1.76792 1.77190 1.81466 1.84236 1.93977 1.97324 1.99043 2.00035 2.00978 2.02594 2.03744 2.09275 2.10784 2.18239 2.21205 2.24533 2.26771 2.28294 2.30609 2.32037 2.36392 2.37742 2.39865 2.45728 2.49408 2.51894 2.53393 2.64462 2.65925 2.66831 2.68468 2.70762 2.75834 2.80217 2.83160 3.07156 3.08363 3.08982 3.09989 3.11332 3.12330 3.15320 3.16702 3.18281 3.21623 3.23464 3.25445 3.27422 3.28145 3.29608 3.30472 3.35170 3.43002 3.62323 3.65108 3.68446 3.69994 3.72926 3.73934 3.77519 3.79355 3.80650 3.80808 3.82727 3.82940 3.85616 3.87102 3.87568 3.88791 3.89540 3.90846 3.91966 3.95569 3.97039 4.07684 4.24168 4.26020 4.37598 4.63844 4.65917 4.95498 4.96435 4.97188 4.97497 5.00711 5.07224 5.31841 5.35112 5.36176 5.36730 5.40338 5.50503 5.59651 5.61996 5.62745 5.64798 5.65556 5.75725 6.29892 6.33854 6.34555 6.41142 6.42562 6.47452 6.48499 6.59224 6.67858 14.53919 49.84132 49.86272 49.87124 49.88550 49.92253 49.94245 66.82029 66.82406 66.84583 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 B F F F O H H H H H O H O H H H O H O H O H 0.862267 -0.378829 -0.360474 -0.356705 -0.818058 0.522578 0.525957 0.305066 0.372681 0.268967 -0.696513 0.405557 -0.684207 0.285557 0.281901 0.412097 -0.608213 0.269662 -0.602880 0.273110 -0.575590 0.296067 -0.00000 5.67638447e-01 1.00763547e+00 -1.40581354e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4428 2.5612 -0.3573 2.9612 -53.4364 -57.6312 -60.3490 4.6802 6.1188 -3.5372 3.7024 -0.4923 -3.2102 4.6802 6.1188 -3.5372 -13.7285 28.2856 9.7804 0.1937 3.7691 -38.5548 22.4612 -8.3020 -2.8354 -17.7415 -1583.5139 -530.1903 -309.8921 139.3985 70.0872 -38.4773 -7.2342 51.8887 -16.8820 -410.1230 -308.6109 -166.9102 -12.2532 2.6206 20.1330 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5488477 7.556E-9 1.223E-5 -3.3262643,5.6905566,-2.3642923,-1.4708829,-4.247083,-1.3049727 C01 [X(B1F3H12O6)] -0.5890662 -0.7797129 0.6343143 -0.000037418 -0.000006805 -0.000032722 0.000001722 -0.000007133 0.000004772 0.000016013 0.000010484 0.000027144 0.000013217 -0.000007696 0.000000527 0.000007978 0.000010619 0.000014977 -0.000007920 -0.000010624 -0.000002179 0.000008511 0.000001248 -0.000003348 -0.000006606 0.000009993 -0.000010939 -0.000007566 -0.000018417 0.000028448 -0.000003515 0.000002650 0.000008034 0.000000597 -0.000010310 -0.000017267 0.000006870 -0.000003277 0.000009695 0.000001029 -0.000000231 -0.000007587 0.000003730 0.000002729 -0.000002205 0.000000007 0.000006699 -0.000001700 -0.000014530 0.000004338 0.000014937 -0.000004153 0.000012321 -0.000034931 -0.000002270 0.000001791 0.000011156 0.000012487 0.000008232 0.000006640 -0.000004928 -0.000009448 -0.000007039 0.000018932 0.000009893 -0.000009871 -0.000002186 -0.000007057 0.000003460 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.701,.2886,.2309;.6272,1.6783,.2141;.3536,-.2491,-1.0195;1.9574,-.1761,.623;-.295,-.2033,1.2733;-.1826,-1.1796,1.5085;-1.2716,-.0049,1.0464;-.1627,2.8754,-.9801;-1.8266,1.8045,-1.9858;2.0576,-3.1128,-.8452;-2.6834,.3586,.5724;-2.6169,.5679,-.4026;.0521,-2.7247,1.7393;.2867,-3.0304,2.621;-3.4244,-.2423,.6917;.8042,-2.9648,1.1454;-2.1556,.8825,-1.9554;-1.3546,.3508,-2.0615;-.7603,3.2423,-1.6512;-1.0331,4.1055,-1.3279;2.1676,-2.8922,.0851;2.3519,-1.9382,.1099; Gaussian 16 GINC-BELVIS27 LAMSABHI Optimization 6Agua-BF3 CONF40 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.701,.2886,.2309;.6272,1.6783,.2141;.3536,-.2491,-1.0195;1.9574,-.1761,.623;-.295,-.2033,1.2733;-.1826,-1.1796,1.5085;-1.2716,-.0049,1.0464;-.1627,2.8754,-.9801;-1.8266,1.8045,-1.9857;2.0576,-3.1128,-.8452;-2.6834,.3586,.5724;-2.6169,.5679,-.4026;.0521,-2.7247,1.7393;.2867,-3.0304,2.621;-3.4244,-.2423,.6917;.8042,-2.9648,1.1454;-2.1556,.8825,-1.9554;-1.3546,.3508,-2.0615;-.7603,3.2423,-1.6512;-1.0331,4.1055,-1.3279;2.1676,-2.8922,.0851;2.3519,-1.9382,.1099; Optimization 6Agua-BF3 CONF40 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF40/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 19 17 19 21 12 15 17 14 16 21 18 20 22 1.3917 1.4048 1.3958 1.5233 1.0106 1.0221 1.5798 1.533 0.9706 0.9794 1.8211 0.9625 0.9995 0.9615 1.6501 0.9622 0.9879 1.7286 0.9673 0.9613 0.972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 17 7 7 12 6 6 14 9 9 12 8 8 9 10 10 16 1 1 1 1 1 1 5 5 5 9 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 19 12 15 15 14 16 16 12 18 18 9 20 20 16 22 22 110.999 112.5592 107.2166 110.1924 108.8936 106.7856 113.4873 114.2124 110.2077 159.1107 106.8536 121.5534 107.6542 118.7377 105.2457 106.7475 107.6123 103.6386 103.2949 100.9014 106.3564 127.1974 119.5483 105.7428 100.0879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 5 5 11 13 5 5 11 13 6 7 12 16 6 7 12 16 13 11 17 21 13 11 17 21 15 8 1 1 15 8 1 1 -1 -1 -1 -1 -2 -2 -2 -2 181.1277 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.7405 167.5701 164.0805 174.0962 177.3052 179.875 175.7334 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 19 19 17 17 20 7 7 15 15 6 6 14 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 9 9 9 9 9 11 11 11 11 13 13 13 13 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 19 19 19 17 17 17 17 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 12 18 8 20 8 9 18 9 18 10 22 10 22 -167.557 64.9718 72.2723 -55.199 -46.6946 -174.1659 16.6444 139.7582 -111.3761 11.7376 119.1002 0.2078 -113.1796 127.9281 65.4198 -43.5639 -7.5449 -127.9564 120.4115 -82.5998 24.7292 147.0377 -105.6332 -91.3727 19.863 145.3405 -103.4238 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00040 0.00075 0.00096 0.00242 0.00285 0.00445 0.00507 0.00721 0.00777 0.00935 0.01339 0.01376 0.01433 0.01643 0.01793 0.01968 0.02223 0.02252 0.02471 0.02571 0.02882 0.03100 0.03407 0.03493 0.03545 0.04123 0.04670 0.05202 0.05667 0.06346 0.06972 0.07994 0.08304 0.09340 0.09930 0.11218 0.11469 0.12025 0.14059 0.18604 0.20140 0.24065 0.29137 0.30143 0.35042 0.37562 0.38259 0.40252 0.42154 0.45257 0.48485 0.49491 0.50038 0.51911 0.53929 0.53966 0.54200 0.54305 0.90560 1.68405 Angle between quadratic step and forces= 76.45 degrees. 1 2 3 0.00058283 0.00000187 0.00000000 0.00000122 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.62996 2.65465 2.63761 2.87871 1.90972 1.93142 2.98533 2.89687 1.83418 1.85072 3.44132 1.81878 1.88874 1.81691 3.11825 1.81829 1.86684 3.26667 1.82794 1.81668 1.83676 1.93730 1.96453 1.87128 1.92322 1.90055 1.86376 1.98073 1.99338 1.92349 2.77701 1.86495 2.12151 1.87892 2.07236 1.83688 1.86309 1.87819 1.80883 1.80284 1.76106 1.85627 2.22001 2.08651 1.84556 1.74686 3.16127 3.04980 2.92465 2.86374 3.03855 3.09456 3.13941 3.06713 -2.92442 1.13397 1.26139 -0.96340 -0.81497 -3.03977 0.29050 2.43924 -1.94388 0.20486 2.07869 0.00363 -1.97536 2.23277 1.14179 -0.76033 -0.13168 -2.23326 2.10158 -1.44164 0.43161 2.56629 -1.84365 -1.59475 0.34667 2.53667 -1.80509 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00005 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00004 0.00003 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -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 -0.00003 -0.00014 0.00008 0.00005 0.00006 -0.00008 -0.00019 0.00020 -0.00004 -0.00001 -0.00018 -0.00000 -0.00003 -0.00002 0.00002 0.00000 -0.00004 0.00052 -0.00001 -0.00001 -0.00001 0.00005 -0.00002 -0.00003 -0.00002 0.00004 -0.00002 -0.00008 -0.00036 -0.00017 0.00117 0.00052 0.00076 0.00012 -0.00033 -0.00004 -0.00009 -0.00078 -0.00005 -0.00055 0.00020 0.00001 -0.00126 -0.00088 -0.00008 -0.00023 0.00020 -0.00012 0.00012 0.00006 0.00017 -0.00017 0.00041 0.00011 -0.00036 0.00027 -0.00043 0.00020 -0.00041 0.00022 -0.00009 0.00112 0.00053 0.00174 -0.00016 0.00023 -0.00075 -0.00035 0.00143 0.00235 -0.00196 -0.00133 -0.00063 0.00067 0.00020 -0.00092 -0.00139 0.00092 0.00039 0.00134 0.00080 -0.00003 -0.00014 0.00008 0.00005 0.00006 -0.00008 -0.00019 0.00020 -0.00004 -0.00001 -0.00018 -0.00000 -0.00003 -0.00002 0.00002 0.00000 -0.00004 0.00052 -0.00001 -0.00001 -0.00001 0.00005 -0.00002 -0.00003 -0.00002 0.00004 -0.00002 -0.00008 -0.00036 -0.00017 0.00117 0.00052 0.00076 0.00012 -0.00033 -0.00004 -0.00009 -0.00078 -0.00005 -0.00055 0.00020 0.00001 -0.00126 -0.00088 -0.00008 -0.00023 0.00020 -0.00012 0.00012 0.00006 0.00017 -0.00017 0.00041 0.00011 -0.00036 0.00027 -0.00043 0.00020 -0.00041 0.00022 -0.00009 0.00112 0.00053 0.00174 -0.00016 0.00023 -0.00075 -0.00035 0.00143 0.00235 -0.00196 -0.00133 -0.00063 0.00067 0.00021 -0.00092 -0.00139 0.00092 0.00039 0.00134 0.00080 2.62993 2.65451 2.63769 2.87876 1.90977 1.93134 2.98514 2.89707 1.83414 1.85072 3.44114 1.81877 1.88870 1.81689 3.11828 1.81829 1.86680 3.26718 1.82793 1.81667 1.83675 1.93735 1.96451 1.87125 1.92320 1.90059 1.86374 1.98065 1.99302 1.92332 2.77817 1.86547 2.12226 1.87904 2.07204 1.83685 1.86301 1.87741 1.80878 1.80229 1.76126 1.85628 2.21875 2.08564 1.84548 1.74663 3.16148 3.04968 2.92477 2.86380 3.03873 3.09439 3.13982 3.06724 -2.92478 1.13424 1.26096 -0.96320 -0.81539 -3.03955 0.29041 2.44036 -1.94335 0.20660 2.07853 0.00386 -1.97611 2.23241 1.14322 -0.75798 -0.13364 -2.23459 2.10095 -1.44097 0.43181 2.56537 -1.84504 -1.59383 0.34706 2.53801 -1.80429 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000012 0.002209 0.000584 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.325082e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 676.3933847831 22 22 22 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) -0.0212954381 0.000000 1.391715 0.000000 1.404780 2.304663 0.000000 1.395763 2.318504 2.296770 0.000000 1.523349 2.347867 2.383252 2.344529 0.000000 2.137511 3.240216 2.746721 2.524059 1.010578 0.000000 2.154599 2.670398 2.639842 3.261105 1.022066 1.667168 0.000000 2.983943 1.866324 3.167097 4.046780 3.817526 4.757830 3.692184 0.000000 3.687863 3.297967 3.147073 5.004687 4.122911 4.880313 3.574283 2.219668 0.000000 3.816830 5.111061 3.336900 3.284769 4.299808 3.780987 4.931603 6.388004 6.369264 0.000000 3.402354 3.581927 3.482416 4.671777 2.551764 3.081592 1.532958 3.885738 3.060907 6.044625 0.000000 3.389363 3.483847 3.141965 4.746495 2.965562 3.554125 2.058480 3.417746 2.158694 5.966108 0.999477 0.000000 3.431717 4.695042 3.718995 3.372164 2.587558 1.579770 3.103216 6.229189 6.157874 3.294288 4.283866 4.748989 0.000000 4.110978 5.299116 4.581879 3.863947 3.185483 2.209792 3.749857 6.931685 7.004579 3.893279 4.950067 5.524553 0.962198 0.000000 4.184949 4.509170 4.147561 5.382673 3.183284 3.472030 2.194750 4.811895 3.729801 6.376106 0.961467 1.583111 4.398444 5.026718 0.000000 3.381071 4.738850 3.502119 3.062586 2.974983 2.071803 3.616558 6.289693 6.282566 2.357013 4.851396 5.155544 0.987889 1.565106 5.049611 0.000000 3.645980 3.617208 2.907370 4.968470 3.881426 4.488190 3.252608 2.982385 0.979361 5.911569 2.634953 1.650108 5.615812 6.497633 3.143626 5.759938 0.000000 3.079734 3.296702 2.088942 4.295749 3.542749 4.057232 3.129290 2.993923 1.530222 5.011915 2.950218 2.095864 5.087680 6.004395 3.495249 5.092918 0.967302 0.000000 3.794953 2.801879 3.718768 4.923716 4.543226 5.465409 4.252322 0.970605 1.821071 6.998356 4.118113 3.486847 6.910903 7.661206 4.972886 6.985395 2.758254 2.980259 0.000000 4.472773 3.320524 4.580460 5.575080 5.086905 6.058164 4.752818 1.546541 2.521361 7.867005 4.513799 3.984842 7.565559 8.261766 5.357335 7.712442 3.470078 3.839164 0.961343 0.000000 3.505646 4.824789 3.390663 2.776757 3.834860 3.237616 4.592171 6.311085 6.503874 0.962455 5.859750 5.924598 2.690597 3.160275 6.217719 1.728646 6.091151 5.246979 7.015586 7.823600 0.000000 2.774646 4.008025 2.849871 1.877135 3.371841 2.992523 4.212365 5.539115 5.988247 1.542297 5.553667 5.588538 2.926158 3.429786 6.048170 2.126394 5.704360 4.867523 6.294765 7.074730 0.971973 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2269,-.7129,-.4099;-.9103,-1.2036,-1.0447;.0092,-.5658,.9701;1.3521,-1.5067,-.6382;.5241,.6549,-1.0111;1.437,1.0127,-.7662;-.1927,1.3592,-.8251;-2.6888,-1.3415,-.496;-3.0339,.2341,1.0289;3.16,-.8636,2.0278;-1.3446,2.3042,-.4643;-1.8456,1.8767,.2874;2.8557,1.4878,-.2592;3.5438,1.6641,-.9083;-1.1863,3.2218,-.2247;3.1861,.7539,.3136;-2.456,.8941,1.4642;-1.6877,.3764,1.7423;-3.522,-1.1642,-.0308;-4.2126,-1.1733,-.6994;3.3912,-.7729,1.098;2.7384,-1.3035,.611; 1.2224515 0.5537866 0.4777917 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= 292 RedAO= T EigKep= 2.18D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.548847676506 -783.548847677 1 7.811818703470e+02 -3.212158828277e+03 9.710560209088e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1887436800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.09D+01 1.02D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.53D+00 1.90D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 3.29D-02 2.06D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.22D-04 1.38D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.37D-07 4.26D-05. 44 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.93D-10 1.31D-06. 5 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.53D-13 3.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 379 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.383 1.060 65.454 0.611 -1.341 59.675 80.939 0.792 75.955 0.745 -0.625 74.828 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5773S Wed Oct 12 20:44:45 2022 -24.65932 -24.65812 -24.65478 -19.18227 -19.15818 -19.15293 -19.14803 -19.13858 -19.12824 -6.88017 -1.21687 -1.17560 -1.16969 -1.08268 -1.05149 -1.03961 -1.03568 -1.02926 -1.01279 -0.60846 -0.60553 -0.57490 -0.56259 -0.56115 -0.55594 -0.54587 -0.53105 -0.51701 -0.51135 -0.45924 -0.44584 -0.43503 -0.42808 -0.42121 -0.41539 -0.41280 -0.40536 -0.39860 -0.38382 -0.38131 -0.37576 -0.35764 -0.34687 -0.34614 -0.33557 -0.32232 -0.01790 0.00301 0.01749 0.02751 0.04704 0.06335 0.07930 0.08731 0.09714 0.10845 0.12043 0.12985 0.13380 0.14156 0.14480 0.15448 0.15977 0.16368 0.16966 0.17335 0.18239 0.18636 0.19127 0.19610 0.20185 0.20845 0.21763 0.22357 0.23375 0.24021 0.24703 0.26177 0.26273 0.26864 0.27941 0.28070 0.28816 0.29316 0.30567 0.30977 0.31728 0.32521 0.33381 0.34067 0.35380 0.36476 0.37006 0.37644 0.39192 0.39962 0.42585 0.44427 0.45477 0.46683 0.47986 0.48711 0.49436 0.50177 0.51482 0.53289 0.54105 0.54572 0.56376 0.56578 0.57237 0.59463 0.60705 0.61509 0.63857 0.64766 0.66809 0.76112 0.91626 0.92329 0.93470 0.94006 0.95298 0.96848 0.97902 0.98698 0.99546 0.99675 1.01112 1.02043 1.02750 1.05140 1.06459 1.07086 1.07799 1.08969 1.10969 1.14887 1.21653 1.22136 1.23561 1.26123 1.27252 1.28039 1.28596 1.30070 1.31510 1.32985 1.34165 1.35443 1.36308 1.37806 1.38079 1.38672 1.40320 1.41008 1.41455 1.42862 1.43473 1.44850 1.46072 1.48204 1.51803 1.53493 1.54159 1.56398 1.57009 1.58479 1.59722 1.61542 1.62379 1.68716 1.70257 1.72059 1.74126 1.76792 1.77190 1.81466 1.84236 1.93977 1.97324 1.99043 2.00035 2.00978 2.02594 2.03744 2.09275 2.10784 2.18239 2.21205 2.24533 2.26771 2.28294 2.30609 2.32037 2.36392 2.37742 2.39865 2.45728 2.49408 2.51894 2.53393 2.64462 2.65925 2.66831 2.68468 2.70762 2.75834 2.80217 2.83160 3.07156 3.08363 3.08982 3.09989 3.11332 3.12330 3.15320 3.16702 3.18281 3.21623 3.23464 3.25445 3.27422 3.28145 3.29608 3.30472 3.35170 3.43002 3.62323 3.65108 3.68446 3.69994 3.72926 3.73934 3.77519 3.79355 3.80650 3.80808 3.82727 3.82940 3.85616 3.87102 3.87568 3.88791 3.89540 3.90846 3.91966 3.95569 3.97039 4.07684 4.24168 4.26020 4.37598 4.63844 4.65917 4.95498 4.96435 4.97188 4.97497 5.00711 5.07224 5.31841 5.35112 5.36176 5.36730 5.40338 5.50503 5.59651 5.61996 5.62745 5.64798 5.65556 5.75725 6.29892 6.33854 6.34555 6.41142 6.42562 6.47452 6.48499 6.59224 6.67858 14.53919 49.84132 49.86272 49.87124 49.88550 49.92253 49.94245 66.82029 66.82406 66.84583 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 B F F F O H H H H H O H O H H H O H O H O H 0.862267 -0.378829 -0.360474 -0.356705 -0.818058 0.522577 0.525957 0.305066 0.372681 0.268967 -0.696513 0.405557 -0.684207 0.285557 0.281901 0.412097 -0.608213 0.269662 -0.602880 0.273110 -0.575590 0.296067 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.862267 -0.378829 -0.360474 -0.356705 0.230477 -0.009054 0.013447 0.034130 -0.024704 -0.010556 0.00000 5.67638600e-01 1.00763536e+00 -1.40581462e-01 7.33833679e+01 1.06021830e+00 6.54537218e+01 6.10518096e-01 -1.34144781e+00 5.96749093e+01 -6.6986 -2.8584 -0.0012 -0.0006 -0.0004 0.7605 23.4373 32.1467 41.7600 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4344 32.1305 41.7580 56.3187 71.6943 93.8178 100.8743 116.2930 145.4978 179.2930 181.1836 221.0043 229.3323 238.2583 252.9090 274.9376 291.8944 308.6232 316.3905 327.6653 351.5192 375.6809 398.1708 457.1752 488.1061 495.5849 507.2405 525.2491 532.7921 542.2124 604.2330 609.1417 736.8509 823.8304 871.1242 925.6376 930.9185 1005.7023 1054.4959 1090.2734 1183.0738 1363.0571 1632.6383 1636.1592 1657.3803 1664.0791 1711.9965 1760.2104 2742.1734 2963.1228 3165.3236 3383.4528 3552.9633 3696.6363 3717.6811 3797.5824 3875.3494 3880.8179 3883.0975 3895.9133 5.6504 5.0373 4.9066 8.9876 4.5715 8.9234 8.1099 5.5895 6.1704 2.0159 1.9650 4.8048 1.3013 3.5631 6.3920 5.2569 1.6604 1.1765 2.5199 1.0974 1.7819 2.1588 4.6203 1.1460 2.3913 3.1175 6.4425 1.2239 1.3319 1.3400 1.1798 1.1214 11.5974 1.0871 1.0599 1.0726 9.5121 1.1304 4.1458 3.4972 1.2834 1.2083 1.0787 1.0826 1.0732 1.0750 1.0712 1.0635 1.0973 1.0647 1.0677 1.0640 1.0610 1.0555 1.0541 1.0668 1.0669 1.0721 1.0663 1.0736 0.0018 0.0031 0.0050 0.0168 0.0138 0.0463 0.0486 0.0445 0.0770 0.0382 0.0380 0.1383 0.0403 0.1192 0.2409 0.2341 0.0834 0.0660 0.1486 0.0694 0.1297 0.1795 0.4316 0.1411 0.3357 0.4511 0.9766 0.1989 0.2228 0.2321 0.2538 0.2452 3.7100 0.4347 0.4739 0.5415 4.8568 0.6736 2.7161 2.4493 1.0584 1.3226 1.6941 1.7076 1.7369 1.7539 1.8498 1.9415 4.8613 5.5077 6.3029 7.1763 7.8911 8.4984 8.5838 9.0644 9.4407 9.5133 9.4729 9.6006 2.1754 1.1478 4.7573 4.2207 2.3979 1.4139 0.7283 5.6607 6.6239 40.9068 107.6881 17.0899 91.8299 8.2965 23.1711 14.5872 55.1349 102.6870 59.6965 75.4924 31.5246 71.9889 62.2796 140.9589 32.3233 5.4385 20.3053 66.6712 100.9188 42.7475 278.8569 208.5667 0.1266 213.9166 13.0297 158.2146 339.4153 26.6773 219.6022 366.7854 385.5495 91.3239 60.2944 84.0188 17.3374 75.8264 60.6180 74.8825 2530.1943 1303.0891 1155.2705 834.7850 490.1606 348.8998 239.9953 177.6244 92.7547 94.9097 78.2983 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Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.701,.2886,.2309;.6272,1.6783,.2141;.3536,-.2491,-1.0195;1.9574,-.1761,.623;-.295,-.2033,1.2733;-.1826,-1.1796,1.5085;-1.2716,-.0049,1.0464;-.1627,2.8754,-.9801;-1.8266,1.8045,-1.9857;2.0576,-3.1128,-.8452;-2.6834,.3586,.5724;-2.6169,.5679,-.4026;.0521,-2.7247,1.7393;.2867,-3.0304,2.621;-3.4244,-.2423,.6917;.8042,-2.9648,1.1454;-2.1556,.8825,-1.9554;-1.3546,.3508,-2.0615;-.7603,3.2423,-1.6512;-1.0331,4.1055,-1.3279;2.1676,-2.8922,.0851;2.3519,-1.9382,.1099; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #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 6Agua-BF3 CONF40 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 676.3933847831 22 22 22 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) -0.0212954381 0.000000 1.391715 0.000000 1.404780 2.304663 0.000000 1.395763 2.318504 2.296770 0.000000 1.523349 2.347867 2.383252 2.344529 0.000000 2.137511 3.240216 2.746721 2.524059 1.010578 0.000000 2.154599 2.670398 2.639842 3.261105 1.022066 1.667168 0.000000 2.983943 1.866324 3.167097 4.046780 3.817526 4.757830 3.692184 0.000000 3.687863 3.297967 3.147073 5.004687 4.122911 4.880313 3.574283 2.219668 0.000000 3.816830 5.111061 3.336900 3.284769 4.299808 3.780987 4.931603 6.388004 6.369264 0.000000 3.402354 3.581927 3.482416 4.671777 2.551764 3.081592 1.532958 3.885738 3.060907 6.044625 0.000000 3.389363 3.483847 3.141965 4.746495 2.965562 3.554125 2.058480 3.417746 2.158694 5.966108 0.999477 0.000000 3.431717 4.695042 3.718995 3.372164 2.587558 1.579770 3.103216 6.229189 6.157874 3.294288 4.283866 4.748989 0.000000 4.110978 5.299116 4.581879 3.863947 3.185483 2.209792 3.749857 6.931685 7.004579 3.893279 4.950067 5.524553 0.962198 0.000000 4.184949 4.509170 4.147561 5.382673 3.183284 3.472030 2.194750 4.811895 3.729801 6.376106 0.961467 1.583111 4.398444 5.026718 0.000000 3.381071 4.738850 3.502119 3.062586 2.974983 2.071803 3.616558 6.289693 6.282566 2.357013 4.851396 5.155544 0.987889 1.565106 5.049611 0.000000 3.645980 3.617208 2.907370 4.968470 3.881426 4.488190 3.252608 2.982385 0.979361 5.911569 2.634953 1.650108 5.615812 6.497633 3.143626 5.759938 0.000000 3.079734 3.296702 2.088942 4.295749 3.542749 4.057232 3.129290 2.993923 1.530222 5.011915 2.950218 2.095864 5.087680 6.004395 3.495249 5.092918 0.967302 0.000000 3.794953 2.801879 3.718768 4.923716 4.543226 5.465409 4.252322 0.970605 1.821071 6.998356 4.118113 3.486847 6.910903 7.661206 4.972886 6.985395 2.758254 2.980259 0.000000 4.472773 3.320524 4.580460 5.575080 5.086905 6.058164 4.752818 1.546541 2.521361 7.867005 4.513799 3.984842 7.565559 8.261766 5.357335 7.712442 3.470078 3.839164 0.961343 0.000000 3.505646 4.824789 3.390663 2.776757 3.834860 3.237616 4.592171 6.311085 6.503874 0.962455 5.859750 5.924598 2.690597 3.160275 6.217719 1.728646 6.091151 5.246979 7.015586 7.823600 0.000000 2.774646 4.008025 2.849871 1.877135 3.371841 2.992523 4.212365 5.539115 5.988247 1.542297 5.553667 5.588538 2.926158 3.429786 6.048170 2.126394 5.704360 4.867523 6.294765 7.074730 0.971973 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2269,-.7129,-.4099;-.9103,-1.2036,-1.0447;.0092,-.5658,.9701;1.3521,-1.5067,-.6382;.5241,.6549,-1.0111;1.437,1.0127,-.7662;-.1927,1.3592,-.8251;-2.6888,-1.3415,-.496;-3.0339,.2341,1.0289;3.16,-.8636,2.0278;-1.3446,2.3042,-.4643;-1.8456,1.8767,.2874;2.8557,1.4878,-.2592;3.5438,1.6641,-.9083;-1.1863,3.2218,-.2247;3.1861,.7539,.3136;-2.456,.8941,1.4642;-1.6877,.3764,1.7423;-3.522,-1.1642,-.0308;-4.2126,-1.1733,-.6994;3.3912,-.7729,1.098;2.7384,-1.3035,.611; 1.2224515 0.5537866 0.4777917 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= 292 RedAO= T EigKep= 2.18D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.548847676485 -783.548847676 1 7.811818729739e+02 -3.212158828773e+03 9.710560187777e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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. PT73.600S Wed Oct 12 20:44:54 2022 -24.65932 -24.65812 -24.65478 -19.18227 -19.15818 -19.15293 -19.14803 -19.13858 -19.12824 -6.88017 -1.21687 -1.17560 -1.16969 -1.08268 -1.05149 -1.03961 -1.03568 -1.02926 -1.01279 -0.60846 -0.60553 -0.57490 -0.56259 -0.56115 -0.55594 -0.54587 -0.53105 -0.51701 -0.51135 -0.45924 -0.44584 -0.43503 -0.42808 -0.42121 -0.41539 -0.41280 -0.40536 -0.39860 -0.38382 -0.38131 -0.37576 -0.35764 -0.34687 -0.34613 -0.33557 -0.32232 -0.01790 0.00301 0.01749 0.02751 0.04704 0.06335 0.07930 0.08731 0.09714 0.10845 0.12043 0.12985 0.13380 0.14156 0.14480 0.15448 0.15977 0.16368 0.16966 0.17335 0.18239 0.18636 0.19127 0.19610 0.20185 0.20845 0.21763 0.22357 0.23375 0.24021 0.24703 0.26177 0.26273 0.26864 0.27941 0.28070 0.28816 0.29316 0.30567 0.30977 0.31728 0.32521 0.33381 0.34067 0.35380 0.36476 0.37006 0.37644 0.39192 0.39962 0.42585 0.44427 0.45477 0.46683 0.47986 0.48711 0.49436 0.50177 0.51482 0.53289 0.54105 0.54572 0.56376 0.56578 0.57237 0.59463 0.60705 0.61509 0.63857 0.64766 0.66809 0.76112 0.91626 0.92329 0.93470 0.94006 0.95298 0.96848 0.97902 0.98698 0.99546 0.99675 1.01112 1.02043 1.02750 1.05140 1.06459 1.07086 1.07800 1.08969 1.10969 1.14887 1.21653 1.22136 1.23561 1.26123 1.27252 1.28039 1.28596 1.30070 1.31510 1.32985 1.34165 1.35443 1.36308 1.37806 1.38079 1.38672 1.40320 1.41008 1.41455 1.42862 1.43473 1.44850 1.46072 1.48204 1.51803 1.53493 1.54159 1.56398 1.57009 1.58479 1.59722 1.61542 1.62379 1.68716 1.70257 1.72059 1.74126 1.76792 1.77190 1.81466 1.84236 1.93977 1.97324 1.99043 2.00035 2.00978 2.02594 2.03744 2.09275 2.10784 2.18239 2.21205 2.24533 2.26771 2.28294 2.30609 2.32037 2.36392 2.37742 2.39865 2.45728 2.49408 2.51894 2.53393 2.64462 2.65925 2.66831 2.68468 2.70762 2.75834 2.80217 2.83160 3.07156 3.08363 3.08982 3.09989 3.11332 3.12330 3.15320 3.16702 3.18281 3.21623 3.23464 3.25445 3.27422 3.28145 3.29608 3.30472 3.35170 3.43002 3.62323 3.65108 3.68446 3.69994 3.72926 3.73934 3.77519 3.79355 3.80650 3.80808 3.82727 3.82940 3.85616 3.87102 3.87568 3.88791 3.89540 3.90846 3.91966 3.95569 3.97039 4.07684 4.24168 4.26020 4.37598 4.63844 4.65917 4.95498 4.96435 4.97188 4.97497 5.00711 5.07224 5.31841 5.35112 5.36176 5.36730 5.40338 5.50503 5.59651 5.61996 5.62745 5.64798 5.65556 5.75725 6.29892 6.33854 6.34555 6.41142 6.42562 6.47452 6.48499 6.59224 6.67858 14.53919 49.84132 49.86272 49.87124 49.88550 49.92253 49.94245 66.82029 66.82406 66.84583 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 B F F F O H H H H H O H O H H H O H O H O H 0.862267 -0.378829 -0.360474 -0.356705 -0.818059 0.522578 0.525957 0.305066 0.372681 0.268967 -0.696513 0.405557 -0.684207 0.285557 0.281901 0.412097 -0.608213 0.269662 -0.602880 0.273110 -0.575590 0.296067 -0.00000 1.4428 2.5612 -0.3573 2.9612 -53.4364 -57.6312 -60.3490 4.6802 6.1188 -3.5372 3.7024 -0.4923 -3.2102 4.6802 6.1188 -3.5372 -13.7285 28.2856 9.7804 0.1937 3.7691 -38.5548 22.4612 -8.3020 -2.8354 -17.7415 -1583.5139 -530.1904 -309.8921 139.3985 70.0872 -38.4773 -7.2342 51.8887 -16.8820 -410.1230 -308.6110 -166.9102 -12.2532 2.6206 20.1330 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Wavefunction 6Agua-BF3 CONF40 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5488477 RMSD=2.470e-09 Dipole=-0.5890662,-0.779713,0.6343144 Quadrupole=-3.3262634,5.6905559,-2.3642925,-1.4708842,-4.2470828,-1.3049726 PG=C01 [X(B1F3H12O6)] 0 0.7010286169 0.288636379 0.230915796 0 0.6271872738 1.6782902331 0.2141406524 0 0.3536284527 -0.2490690762 -1.0195211488 0 1.9573848166 -0.1761336782 0.6229768819 0 -0.2949784835 -0.2032616127 1.2733155159 0 -0.1826308613 -1.1796479789 1.508507212 0 -1.2715836597 -0.0048961496 1.0463519966 0 -0.162692717 2.8754082412 -0.9800804844 0 -1.8266146493 1.8044665974 -1.9857504108 0 2.0576116239 -3.1128015767 -0.8452332654 0 -2.6834184437 0.3585533416 0.5724470111 0 -2.6168710457 0.5679205609 -0.4025869131 0 0.0521427686 -2.7247332724 1.7393039115 0 0.2867025199 -3.0304007944 2.6209916522 0 -3.424441341 -0.2423403465 0.6917377824 0 0.8041577005 -2.9647922993 1.1453588388 0 -2.1556463339 0.8825319141 -1.955374503 0 -1.3545779306 0.3508444993 -2.0615439563 0 -0.7602742113 3.2422714597 -1.6511851226 0 -1.0331318934 4.1055179552 -1.3278668931 0 2.1675512359 -2.8921821197 0.0851211984 0 2.3518909017 -1.9381717381 0.1099238817 Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.701,.2886,.2309;.6272,1.6783,.2141;.3536,-.2491,-1.0195;1.9574,-.1761,.623;-.295,-.2033,1.2733;-.1826,-1.1796,1.5085;-1.2716,-.0049,1.0464;-.1627,2.8754,-.9801;-1.8266,1.8045,-1.9857;2.0576,-3.1128,-.8452;-2.6834,.3586,.5724;-2.6169,.5679,-.4026;.0521,-2.7247,1.7393;.2867,-3.0304,2.621;-3.4244,-.2423,.6917;.8042,-2.9648,1.1454;-2.1556,.8825,-1.9554;-1.3546,.3508,-2.0615;-.7603,3.2423,-1.6512;-1.0331,4.1055,-1.3279;2.1676,-2.8922,.0851;2.3519,-1.9382,.1099; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #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 6Agua-BF3 CONF40 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 676.3933847831 22 22 22 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) -0.0212954381 0.000000 1.391715 0.000000 1.404780 2.304663 0.000000 1.395763 2.318504 2.296770 0.000000 1.523349 2.347867 2.383252 2.344529 0.000000 2.137511 3.240216 2.746721 2.524059 1.010578 0.000000 2.154599 2.670398 2.639842 3.261105 1.022066 1.667168 0.000000 2.983943 1.866324 3.167097 4.046780 3.817526 4.757830 3.692184 0.000000 3.687863 3.297967 3.147073 5.004687 4.122911 4.880313 3.574283 2.219668 0.000000 3.816830 5.111061 3.336900 3.284769 4.299808 3.780987 4.931603 6.388004 6.369264 0.000000 3.402354 3.581927 3.482416 4.671777 2.551764 3.081592 1.532958 3.885738 3.060907 6.044625 0.000000 3.389363 3.483847 3.141965 4.746495 2.965562 3.554125 2.058480 3.417746 2.158694 5.966108 0.999477 0.000000 3.431717 4.695042 3.718995 3.372164 2.587558 1.579770 3.103216 6.229189 6.157874 3.294288 4.283866 4.748989 0.000000 4.110978 5.299116 4.581879 3.863947 3.185483 2.209792 3.749857 6.931685 7.004579 3.893279 4.950067 5.524553 0.962198 0.000000 4.184949 4.509170 4.147561 5.382673 3.183284 3.472030 2.194750 4.811895 3.729801 6.376106 0.961467 1.583111 4.398444 5.026718 0.000000 3.381071 4.738850 3.502119 3.062586 2.974983 2.071803 3.616558 6.289693 6.282566 2.357013 4.851396 5.155544 0.987889 1.565106 5.049611 0.000000 3.645980 3.617208 2.907370 4.968470 3.881426 4.488190 3.252608 2.982385 0.979361 5.911569 2.634953 1.650108 5.615812 6.497633 3.143626 5.759938 0.000000 3.079734 3.296702 2.088942 4.295749 3.542749 4.057232 3.129290 2.993923 1.530222 5.011915 2.950218 2.095864 5.087680 6.004395 3.495249 5.092918 0.967302 0.000000 3.794953 2.801879 3.718768 4.923716 4.543226 5.465409 4.252322 0.970605 1.821071 6.998356 4.118113 3.486847 6.910903 7.661206 4.972886 6.985395 2.758254 2.980259 0.000000 4.472773 3.320524 4.580460 5.575080 5.086905 6.058164 4.752818 1.546541 2.521361 7.867005 4.513799 3.984842 7.565559 8.261766 5.357335 7.712442 3.470078 3.839164 0.961343 0.000000 3.505646 4.824789 3.390663 2.776757 3.834860 3.237616 4.592171 6.311085 6.503874 0.962455 5.859750 5.924598 2.690597 3.160275 6.217719 1.728646 6.091151 5.246979 7.015586 7.823600 0.000000 2.774646 4.008025 2.849871 1.877135 3.371841 2.992523 4.212365 5.539115 5.988247 1.542297 5.553667 5.588538 2.926158 3.429786 6.048170 2.126394 5.704360 4.867523 6.294765 7.074730 0.971973 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2269,-.7129,-.4099;-.9103,-1.2036,-1.0447;.0092,-.5658,.9701;1.3521,-1.5067,-.6382;.5241,.6549,-1.0111;1.437,1.0127,-.7662;-.1927,1.3592,-.8251;-2.6888,-1.3415,-.496;-3.0339,.2341,1.0289;3.16,-.8636,2.0278;-1.3446,2.3042,-.4643;-1.8456,1.8767,.2874;2.8557,1.4878,-.2592;3.5438,1.6641,-.9083;-1.1863,3.2218,-.2247;3.1861,.7539,.3136;-2.456,.8941,1.4642;-1.6877,.3764,1.7423;-3.522,-1.1642,-.0308;-4.2126,-1.1733,-.6994;3.3912,-.7729,1.098;2.7384,-1.3035,.611; 1.2224515 0.5537866 0.4777917 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= 292 RedAO= T EigKep= 2.18D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.548847676486 -783.548847676 1 7.811818729739e+02 -3.212158828773e+03 9.710560187777e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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 7.5745 163.69 0.0260 0.000 46 47 0.63760 46 48 -0.27586 -783.270488924 2 Singlet-A 7.8895 157.15 0.0542 0.000 45 47 0.47821 45 48 -0.35610 45 49 0.10456 46 47 -0.10311 46 48 -0.26287 46 49 0.12444 46 50 0.12297 3 Singlet-A 7.9397 156.16 0.0747 0.000 43 47 -0.38711 43 48 -0.12121 44 47 0.52713 44 48 0.16403 4 Singlet-A 8.0622 153.78 0.0504 0.000 43 47 0.46822 43 48 -0.15802 44 47 0.34756 44 48 -0.13520 45 47 -0.12664 46 47 -0.12005 46 48 -0.18718 5 Singlet-A 8.1182 152.72 0.0205 0.000 43 47 0.18428 44 47 0.14564 45 47 0.33646 46 47 0.24705 46 48 0.49155 6 Singlet-A 8.2112 150.99 0.0338 0.000 42 47 0.65068 42 48 0.15010 7 Singlet-A 8.3717 148.10 0.0217 0.000 45 47 0.36405 45 48 0.49202 45 49 -0.10518 45 50 -0.10477 46 48 -0.23276 46 49 -0.13098 46 50 -0.12374 8 Singlet-A 8.5806 144.49 0.0016 0.000 45 48 0.18099 45 49 -0.12345 46 49 0.61934 46 50 0.16285 9 Singlet-A 8.7244 142.11 0.0088 0.000 41 47 -0.24556 43 47 0.21546 43 48 0.40557 43 49 0.11711 43 50 0.10815 44 47 0.14439 44 48 0.33748 46 49 -0.12331 10 Singlet-A 8.8582 139.97 0.0039 0.000 45 48 0.14454 46 49 -0.18225 46 50 0.63831 46 52 0.12829 11 Singlet-A 8.8769 139.67 0.0014 0.000 41 47 0.10590 43 47 0.16596 43 48 -0.29983 43 49 -0.19747 44 47 -0.18342 44 48 0.44895 44 49 0.25283 12 Singlet-A 8.9135 139.10 0.0136 0.000 40 47 0.10478 41 47 0.60991 43 48 0.27166 13 Singlet-A 8.9556 138.44 0.0020 0.000 40 47 -0.14630 43 48 0.13093 44 48 0.12920 45 48 0.20463 45 49 0.55218 45 50 0.22688 14 Singlet-A 9.0350 137.23 0.0017 0.000 41 47 -0.14562 42 47 0.14689 42 48 -0.19425 43 48 0.17998 43 49 -0.23436 43 50 0.16654 44 48 -0.25340 44 49 0.38356 44 50 -0.20881 45 49 0.10996 15 Singlet-A 9.0964 136.30 0.0029 0.000 39 47 -0.18042 40 47 0.45234 40 48 -0.10066 43 49 -0.27468 43 50 -0.13394 44 48 0.14860 44 49 -0.27228 16 Singlet-A 9.1279 135.83 0.0036 0.000 39 47 -0.22552 40 47 0.36338 43 48 -0.19763 43 49 0.39747 43 50 0.10852 44 49 0.17839 44 50 0.14750 45 49 0.11300 17 Singlet-A 9.1708 135.19 0.0031 0.000 40 47 0.14421 42 47 -0.14085 42 48 0.59360 42 50 0.15586 44 48 -0.10412 44 49 0.18670 18 Singlet-A 9.1923 134.88 0.0045 0.000 39 47 0.55457 40 47 0.17856 40 48 -0.13833 45 49 0.21575 45 50 -0.20999 19 Singlet-A 9.2341 134.27 0.0042 0.000 39 47 0.23026 40 47 0.13912 45 49 -0.21835 45 50 0.56893 45 52 0.13901 20 Singlet-A 9.3254 132.95 0.0021 0.000 42 48 0.14984 42 49 0.57815 42 50 -0.26198 43 50 -0.10046 PT4726.300S Wed Oct 12 20:54:46 2022 -24.65932 -24.65812 -24.65478 -19.18227 -19.15818 -19.15293 -19.14803 -19.13858 -19.12824 -6.88017 -1.21687 -1.17560 -1.16969 -1.08268 -1.05149 -1.03961 -1.03568 -1.02926 -1.01279 -0.60846 -0.60553 -0.57490 -0.56259 -0.56115 -0.55594 -0.54587 -0.53105 -0.51701 -0.51135 -0.45924 -0.44584 -0.43503 -0.42808 -0.42121 -0.41539 -0.41280 -0.40536 -0.39860 -0.38382 -0.38131 -0.37576 -0.35764 -0.34687 -0.34613 -0.33557 -0.32232 -0.01790 0.00301 0.01749 0.02751 0.04704 0.06335 0.07930 0.08731 0.09714 0.10845 0.12043 0.12985 0.13380 0.14156 0.14480 0.15448 0.15977 0.16368 0.16966 0.17335 0.18239 0.18636 0.19127 0.19610 0.20185 0.20845 0.21763 0.22357 0.23375 0.24021 0.24703 0.26177 0.26273 0.26864 0.27941 0.28070 0.28816 0.29316 0.30567 0.30977 0.31728 0.32521 0.33381 0.34067 0.35380 0.36476 0.37006 0.37644 0.39192 0.39962 0.42585 0.44427 0.45477 0.46683 0.47986 0.48711 0.49436 0.50177 0.51482 0.53289 0.54105 0.54572 0.56376 0.56578 0.57237 0.59463 0.60705 0.61509 0.63857 0.64766 0.66809 0.76112 0.91626 0.92329 0.93470 0.94006 0.95298 0.96848 0.97902 0.98698 0.99546 0.99675 1.01112 1.02043 1.02750 1.05140 1.06459 1.07086 1.07800 1.08969 1.10969 1.14887 1.21653 1.22136 1.23561 1.26123 1.27252 1.28039 1.28596 1.30070 1.31510 1.32985 1.34165 1.35443 1.36308 1.37806 1.38079 1.38672 1.40320 1.41008 1.41455 1.42862 1.43473 1.44850 1.46072 1.48204 1.51803 1.53493 1.54159 1.56398 1.57009 1.58479 1.59722 1.61542 1.62379 1.68716 1.70257 1.72059 1.74126 1.76792 1.77190 1.81466 1.84236 1.93977 1.97324 1.99043 2.00035 2.00978 2.02594 2.03744 2.09275 2.10784 2.18239 2.21205 2.24533 2.26771 2.28294 2.30609 2.32037 2.36392 2.37742 2.39865 2.45728 2.49408 2.51894 2.53393 2.64462 2.65925 2.66831 2.68468 2.70762 2.75834 2.80217 2.83160 3.07156 3.08363 3.08982 3.09989 3.11332 3.12330 3.15320 3.16702 3.18281 3.21623 3.23464 3.25445 3.27422 3.28145 3.29608 3.30472 3.35170 3.43002 3.62323 3.65108 3.68446 3.69994 3.72926 3.73934 3.77519 3.79355 3.80650 3.80808 3.82727 3.82940 3.85616 3.87102 3.87568 3.88791 3.89540 3.90846 3.91966 3.95569 3.97039 4.07684 4.24168 4.26020 4.37598 4.63844 4.65917 4.95498 4.96435 4.97188 4.97497 5.00711 5.07224 5.31841 5.35112 5.36176 5.36730 5.40338 5.50503 5.59651 5.61996 5.62745 5.64798 5.65556 5.75725 6.29892 6.33854 6.34555 6.41142 6.42562 6.47452 6.48499 6.59224 6.67858 14.53919 49.84132 49.86272 49.87124 49.88550 49.92253 49.94245 66.82029 66.82406 66.84583 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 B F F F O H H H H H O H O H H H O H O H O H 0.862267 -0.378829 -0.360474 -0.356705 -0.818059 0.522578 0.525957 0.305066 0.372681 0.268967 -0.696513 0.405557 -0.684207 0.285557 0.281901 0.412097 -0.608213 0.269662 -0.602880 0.273110 -0.575590 0.296067 -0.00000 1.4428 2.5612 -0.3573 2.9612 -53.4364 -57.6312 -60.3490 4.6802 6.1188 -3.5372 3.7024 -0.4923 -3.2102 4.6802 6.1188 -3.5372 -13.7285 28.2856 9.7804 0.1937 3.7691 -38.5548 22.4612 -8.3020 -2.8354 -17.7415 -1583.5139 -530.1904 -309.8921 139.3985 70.0872 -38.4773 -7.2342 51.8887 -16.8820 -410.1230 -308.6110 -166.9102 -12.2532 2.6206 20.1330 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Electronic spectrum 6Agua-BF3 CONF40 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5488477 RMSD=2.470e-09 PG=C01 [X(B1F3H12O6)] 0 0.7010286169 0.288636379 0.230915796 0 0.6271872738 1.6782902331 0.2141406524 0 0.3536284527 -0.2490690762 -1.0195211488 0 1.9573848166 -0.1761336782 0.6229768819 0 -0.2949784835 -0.2032616127 1.2733155159 0 -0.1826308613 -1.1796479789 1.508507212 0 -1.2715836597 -0.0048961496 1.0463519966 0 -0.162692717 2.8754082412 -0.9800804844 0 -1.8266146493 1.8044665974 -1.9857504108 0 2.0576116239 -3.1128015767 -0.8452332654 0 -2.6834184437 0.3585533416 0.5724470111 0 -2.6168710457 0.5679205609 -0.4025869131 0 0.0521427686 -2.7247332724 1.7393039115 0 0.2867025199 -3.0304007944 2.6209916522 0 -3.424441341 -0.2423403465 0.6917377824 0 0.8041577005 -2.9647922993 1.1453588388 0 -2.1556463339 0.8825319141 -1.955374503 0 -1.3545779306 0.3508444993 -2.0615439563 0 -0.7602742113 3.2422714597 -1.6511851226 0 -1.0331318934 4.1055179552 -1.3278668931 0 2.1675512359 -2.8921821197 0.0851211984 0 2.3518909017 -1.9381717381 0.1099238817 Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.701,.2886,.2309;.6272,1.6783,.2141;.3536,-.2491,-1.0195;1.9574,-.1761,.623;-.295,-.2033,1.2733;-.1826,-1.1796,1.5085;-1.2716,-.0049,1.0464;-.1627,2.8754,-.9801;-1.8266,1.8045,-1.9857;2.0576,-3.1128,-.8452;-2.6834,.3586,.5724;-2.6169,.5679,-.4026;.0521,-2.7247,1.7393;.2867,-3.0304,2.621;-3.4244,-.2423,.6917;.8042,-2.9648,1.1454;-2.1556,.8825,-1.9554;-1.3546,.3508,-2.0615;-.7603,3.2423,-1.6512;-1.0331,4.1055,-1.3279;2.1676,-2.8922,.0851;2.3519,-1.9382,.1099; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #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 6Agua-BF3 CONF40 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 676.3933847831 22 22 22 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) -0.0212954381 0.000000 1.391715 0.000000 1.404780 2.304663 0.000000 1.395763 2.318504 2.296770 0.000000 1.523349 2.347867 2.383252 2.344529 0.000000 2.137511 3.240216 2.746721 2.524059 1.010578 0.000000 2.154599 2.670398 2.639842 3.261105 1.022066 1.667168 0.000000 2.983943 1.866324 3.167097 4.046780 3.817526 4.757830 3.692184 0.000000 3.687863 3.297967 3.147073 5.004687 4.122911 4.880313 3.574283 2.219668 0.000000 3.816830 5.111061 3.336900 3.284769 4.299808 3.780987 4.931603 6.388004 6.369264 0.000000 3.402354 3.581927 3.482416 4.671777 2.551764 3.081592 1.532958 3.885738 3.060907 6.044625 0.000000 3.389363 3.483847 3.141965 4.746495 2.965562 3.554125 2.058480 3.417746 2.158694 5.966108 0.999477 0.000000 3.431717 4.695042 3.718995 3.372164 2.587558 1.579770 3.103216 6.229189 6.157874 3.294288 4.283866 4.748989 0.000000 4.110978 5.299116 4.581879 3.863947 3.185483 2.209792 3.749857 6.931685 7.004579 3.893279 4.950067 5.524553 0.962198 0.000000 4.184949 4.509170 4.147561 5.382673 3.183284 3.472030 2.194750 4.811895 3.729801 6.376106 0.961467 1.583111 4.398444 5.026718 0.000000 3.381071 4.738850 3.502119 3.062586 2.974983 2.071803 3.616558 6.289693 6.282566 2.357013 4.851396 5.155544 0.987889 1.565106 5.049611 0.000000 3.645980 3.617208 2.907370 4.968470 3.881426 4.488190 3.252608 2.982385 0.979361 5.911569 2.634953 1.650108 5.615812 6.497633 3.143626 5.759938 0.000000 3.079734 3.296702 2.088942 4.295749 3.542749 4.057232 3.129290 2.993923 1.530222 5.011915 2.950218 2.095864 5.087680 6.004395 3.495249 5.092918 0.967302 0.000000 3.794953 2.801879 3.718768 4.923716 4.543226 5.465409 4.252322 0.970605 1.821071 6.998356 4.118113 3.486847 6.910903 7.661206 4.972886 6.985395 2.758254 2.980259 0.000000 4.472773 3.320524 4.580460 5.575080 5.086905 6.058164 4.752818 1.546541 2.521361 7.867005 4.513799 3.984842 7.565559 8.261766 5.357335 7.712442 3.470078 3.839164 0.961343 0.000000 3.505646 4.824789 3.390663 2.776757 3.834860 3.237616 4.592171 6.311085 6.503874 0.962455 5.859750 5.924598 2.690597 3.160275 6.217719 1.728646 6.091151 5.246979 7.015586 7.823600 0.000000 2.774646 4.008025 2.849871 1.877135 3.371841 2.992523 4.212365 5.539115 5.988247 1.542297 5.553667 5.588538 2.926158 3.429786 6.048170 2.126394 5.704360 4.867523 6.294765 7.074730 0.971973 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2269,-.7129,-.4099;-.9103,-1.2036,-1.0447;.0092,-.5658,.9701;1.3521,-1.5067,-.6382;.5241,.6549,-1.0111;1.437,1.0127,-.7662;-.1927,1.3592,-.8251;-2.6888,-1.3415,-.496;-3.0339,.2341,1.0289;3.16,-.8636,2.0278;-1.3446,2.3042,-.4643;-1.8456,1.8767,.2874;2.8557,1.4878,-.2592;3.5438,1.6641,-.9083;-1.1863,3.2218,-.2247;3.1861,.7539,.3136;-2.456,.8941,1.4642;-1.6877,.3764,1.7423;-3.522,-1.1642,-.0308;-4.2126,-1.1733,-.6994;3.3912,-.7729,1.098;2.7384,-1.3035,.611; 1.2224515 0.5537866 0.4777917 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= 498 RedAO= T EigKep= 4.42D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.553662874296 -783.591353027888 -0.037690153593 -783.591558031691 -0.000205003802 -783.591823685179 -0.000265653488 -783.591839750333 -0.000016065154 -783.591840813456 -0.000001063123 -783.591840871597 -0.000000058141 -783.591840882518 -0.000000010921 -783.591840882559 -0.000000000041 -783.591840882681 -0.000000000122 -783.591840883 10 7.810557617508e+02 -3.212368222142e+03 9.713485301632e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886804258 LenY= 1886492336 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. PT2413.100S Wed Oct 12 20:59:49 2022 -24.65620 -24.65508 -24.65054 -19.17882 -19.15678 -19.15137 -19.14668 -19.13723 -19.12733 -6.86806 -1.21137 -1.17105 -1.16457 -1.07882 -1.04871 -1.03698 -1.03284 -1.02649 -1.01034 -0.60457 -0.60065 -0.57200 -0.55963 -0.55830 -0.55287 -0.54179 -0.52812 -0.51252 -0.50716 -0.45749 -0.44400 -0.43273 -0.42587 -0.41963 -0.41369 -0.41142 -0.40357 -0.39694 -0.38238 -0.37991 -0.37402 -0.35671 -0.34602 -0.34529 -0.33484 -0.32198 -0.01742 0.00303 0.01666 0.02715 0.04612 0.06293 0.07746 0.08636 0.09664 0.10702 0.11889 0.12804 0.13178 0.13973 0.14373 0.15314 0.15753 0.16143 0.16761 0.16975 0.17829 0.18317 0.18766 0.19195 0.19939 0.20523 0.21038 0.21897 0.22981 0.23257 0.24192 0.25260 0.25727 0.26197 0.26816 0.27368 0.28262 0.28807 0.28991 0.30002 0.30870 0.31549 0.32116 0.32456 0.34360 0.35476 0.35742 0.36064 0.38041 0.39249 0.40408 0.41584 0.41909 0.42555 0.44577 0.45225 0.45968 0.46963 0.47628 0.48862 0.49724 0.50188 0.51833 0.52792 0.53502 0.54272 0.54674 0.55504 0.57150 0.57850 0.60150 0.61352 0.62314 0.63831 0.64385 0.65097 0.66558 0.68307 0.68679 0.69055 0.70907 0.72769 0.73992 0.76274 0.76591 0.77825 0.78692 0.79878 0.80785 0.81395 0.82640 0.84487 0.84621 0.86079 0.86916 0.87076 0.89254 0.90738 0.91393 0.92869 0.93289 0.94867 0.96761 0.97659 0.98255 0.98614 1.00414 1.01207 1.02124 1.02564 1.03534 1.04073 1.04779 1.07186 1.07576 1.08746 1.10098 1.10252 1.10380 1.11235 1.12801 1.13279 1.14763 1.15438 1.17177 1.17930 1.18327 1.18904 1.20035 1.21608 1.22175 1.24146 1.25800 1.26621 1.27990 1.28494 1.29139 1.30052 1.30895 1.32206 1.33702 1.34723 1.35774 1.36549 1.37146 1.38078 1.38944 1.39832 1.40594 1.41554 1.43298 1.45035 1.46107 1.47075 1.48081 1.48258 1.49225 1.51538 1.52374 1.54332 1.54848 1.56719 1.57543 1.57896 1.59457 1.61985 1.63328 1.65182 1.65681 1.67041 1.68112 1.69816 1.72609 1.72686 1.74877 1.75901 1.78276 1.79632 1.81094 1.82408 1.84639 1.90036 1.92736 1.95447 1.97688 2.01440 2.01870 2.06985 2.12233 2.14364 2.15831 2.17360 2.23503 2.24157 2.25681 2.27065 2.30415 2.33820 2.38330 2.50673 2.58754 2.61162 2.64195 2.66688 2.70220 2.71390 2.72842 2.75613 2.76175 2.76687 2.77220 2.80729 2.81169 2.83735 2.88398 2.90850 2.97984 3.03716 3.08815 3.12668 3.13779 3.14514 3.16361 3.18193 3.22296 3.24579 3.27972 3.30285 3.30672 3.33886 3.34374 3.35180 3.36182 3.36724 3.37537 3.39993 3.40717 3.42042 3.43069 3.44604 3.46468 3.48393 3.49212 3.49432 3.50581 3.51051 3.57138 3.62291 3.64340 3.65071 3.70461 3.73516 3.74926 3.77697 3.80063 3.85456 3.95012 4.00065 4.00304 4.00908 4.02513 4.08013 4.12684 4.14589 4.15899 4.16515 4.19676 4.23144 4.24900 4.28199 4.28711 4.30488 4.31165 4.33105 4.39095 4.59599 4.60681 4.62025 4.62513 4.62906 4.65728 4.68333 4.69942 4.70519 4.72247 4.73126 4.73713 4.75370 4.77059 4.78944 4.80090 4.81087 4.82098 4.84511 4.86321 4.91365 4.91714 4.95112 4.96684 4.99047 5.00689 5.03320 5.04611 5.06492 5.06812 5.07895 5.09637 5.10692 5.11692 5.13210 5.13741 5.15136 5.15819 5.16425 5.18419 5.22318 5.23283 5.25443 5.26931 5.27453 5.28550 5.29692 5.31170 5.33749 5.37203 5.38704 5.38810 5.41267 5.42515 5.44025 5.45601 5.46208 5.48560 5.48726 5.52465 5.52904 5.55451 5.56077 5.59047 5.59759 5.60081 5.60682 5.65991 5.67054 5.70102 5.73140 5.75040 5.75876 5.77041 5.77315 5.80129 5.81950 5.86954 5.90794 6.09080 6.42917 6.46375 6.50191 6.52411 6.56832 6.57042 6.64078 6.64249 6.64921 6.66521 6.67477 6.71793 6.72725 6.74840 6.77527 6.79047 6.86681 6.89966 6.91193 6.91844 6.93260 6.95070 6.96916 6.98707 7.01406 7.02253 7.03285 7.04042 7.05304 7.07507 7.10646 7.15005 7.17395 7.23891 7.33339 7.35927 7.43883 7.44164 7.47864 7.63882 8.02597 8.05168 14.34785 14.35220 14.36765 14.36951 14.37628 14.38506 14.39843 14.40796 14.41801 14.42087 14.42927 14.43304 14.44978 14.45336 14.45460 14.46753 14.47786 14.57647 14.64646 14.65071 14.65648 14.65805 14.68349 14.78685 14.94546 15.02049 15.02582 15.06117 15.07437 15.08747 16.01368 19.32969 19.34997 19.35912 19.36827 19.38518 19.39955 19.41137 19.43082 19.44879 19.49917 19.50237 19.55415 19.59367 19.61942 19.63069 49.98019 49.99212 49.99733 50.01380 50.04427 50.08953 66.98911 67.06686 67.07267 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 B F F F O H H H H H O H O H H H O H O H O H 1.095903 -0.388040 -0.392247 -0.374408 -1.066901 0.573997 0.593112 0.362614 0.370946 0.233869 -0.713191 0.474999 -0.698563 0.242328 0.230080 0.449238 -0.636200 0.276751 -0.613030 0.232501 -0.576093 0.322333 -0.00000 1.4060 2.5922 -0.3324 2.9676 -52.5793 -57.2033 -59.8196 4.4980 5.7173 -3.4283 3.9548 -0.6692 -3.2855 4.4980 5.7173 -3.4283 -12.8744 28.1290 9.5280 0.0998 3.7590 -35.8702 21.5420 -7.7167 -2.8593 -16.9257 -1562.6470 -529.5785 -308.1846 134.4849 65.9031 -36.8264 -6.8231 49.9776 -15.8329 -407.1214 -306.6282 -165.5845 -12.5787 1.2267 18.5463 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Single Point 6Agua-BF3 CONF40 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5918409 RMSD=2.663e-09 Dipole=-0.6075363,-0.777759,0.6238285 Quadrupole=-3.231841,5.4978025,-2.2659615,-1.5720306,-3.9613039,-1.4534651 PG=C01 [X(B1F3H12O6)] 0 0.7010286169 0.288636379 0.230915796 0 0.6271872738 1.6782902331 0.2141406524 0 0.3536284527 -0.2490690762 -1.0195211488 0 1.9573848166 -0.1761336782 0.6229768819 0 -0.2949784835 -0.2032616127 1.2733155159 0 -0.1826308613 -1.1796479789 1.508507212 0 -1.2715836597 -0.0048961496 1.0463519966 0 -0.162692717 2.8754082412 -0.9800804844 0 -1.8266146493 1.8044665974 -1.9857504108 0 2.0576116239 -3.1128015767 -0.8452332654 0 -2.6834184437 0.3585533416 0.5724470111 0 -2.6168710457 0.5679205609 -0.4025869131 0 0.0521427686 -2.7247332724 1.7393039115 0 0.2867025199 -3.0304007944 2.6209916522 0 -3.424441341 -0.2423403465 0.6917377824 0 0.8041577005 -2.9647922993 1.1453588388 0 -2.1556463339 0.8825319141 -1.955374503 0 -1.3545779306 0.3508444993 -2.0615439563 0 -0.7602742113 3.2422714597 -1.6511851226 0 -1.0331318934 4.1055179552 -1.3278668931 0 2.1675512359 -2.8921821197 0.0851211984 0 2.3518909017 -1.9381717381 0.1099238817