Gaussian 16 GINC-CIBELES05 LAMSABHI Optimization acidity/ CONF27 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 46 46 286 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(BF3H11O6)] C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2223,.2902,.3831;-1.5288,-.8869,-.3367;-.1875,.9692,-.2776;-2.3902,1.1037,.3553;-.8033,.0311,1.7359;-1.4682,-.4538,2.2343;2.2228,-.7092,1.5174;-1.4472,3.3063,-1.7436;1.2308,-2.3745,.6673;2.1275,-.9629,-1.8021;1.382,-.3794,-1.9752;3.1199,.4,.3781;2.525,1.1549,.4229;1.7363,-1.6936,-1.2736;2.8407,-.0684,-.4382;-2.396,3.208,-1.6317;-2.4733,2.5174,-.963;1.6299,-1.3103,2.0121;.7726,-.8422,2.0027;.9773,-2.8414,-.1617;.0632,-2.5713,-.3014; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141457/Gau-32514.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141457/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF27 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 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 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 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 (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 4 5 5 7 7 8 9 9 10 10 10 12 12 14 16 18 20 2 3 4 5 17 6 19 12 18 16 18 20 11 14 15 13 15 20 17 19 21 1.4133 1.403 1.4235 1.4397 1.9348 0.9621 1.8213 1.8257 0.9785 0.9604 1.7608 0.9846 0.9624 0.9829 1.7802 0.9623 0.9817 1.7691 0.9644 0.9768 0.9634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 11 11 14 7 7 13 8 7 7 9 9 9 14 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 16 18 18 18 20 20 20 3 4 5 4 5 5 17 6 19 19 14 15 15 13 15 15 17 9 19 19 14 21 21 108.8542 106.7445 113.0655 108.6168 108.3572 111.101 117.784 112.1056 118.4115 106.2885 103.8376 98.252 96.9529 98.2672 95.118 103.7241 103.4853 97.0362 103.447 94.7833 96.3791 103.4975 97.7026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 12 18 10 10 4 5 12 18 10 10 4 5 7 9 14 15 17 19 7 9 14 15 17 19 18 20 20 12 16 18 18 20 20 12 16 18 1 1 1 1 10 10 1 1 1 1 10 10 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.8791 173.5898 172.8096 173.4933 172.155 174.9991 174.5961 184.4095 176.9874 183.1037 180.769 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 3 5 2 2 3 3 4 4 1 1 1 6 6 11 11 14 14 11 11 15 15 13 13 15 15 7 7 19 19 1 1 1 1 1 1 1 1 1 4 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 18 18 18 18 4 4 4 5 5 5 5 5 5 16 18 18 18 18 12 12 12 12 20 20 20 20 18 18 18 18 20 20 20 20 17 17 17 6 19 6 19 6 19 8 7 9 7 9 7 13 7 13 9 21 9 21 9 19 9 19 14 21 14 21 -97.9981 19.2247 138.3163 -57.8883 66.438 -178.6436 -54.3173 62.1094 -173.5643 -23.9357 56.5553 -40.7893 -176.9299 85.7256 95.6701 -2.9678 -8.9466 -107.5845 -92.8937 11.2391 6.1693 110.302 111.55 16.256 7.394 -87.9 -10.4596 -108.6711 93.3196 -4.8919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 296 A 286 A 448 296 644.6973583295 21 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= 286 RedAO= T EigKep= 2.58D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 38 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00128 0.00338 0.00368 0.00461 0.00539 0.00548 0.00849 0.00959 0.01342 0.01466 0.01605 0.01730 0.01815 0.02145 0.02419 0.03268 0.03910 0.04094 0.04954 0.05649 0.05722 0.05896 0.06294 0.06584 0.06935 0.07244 0.07712 0.07763 0.08724 0.09450 0.10579 0.11567 0.12762 0.13463 0.15554 0.16124 0.16531 0.19293 0.24090 0.25660 0.27424 0.38275 0.42576 0.44366 0.48559 0.49225 0.50923 0.50973 0.54003 0.54756 0.55186 0.55248 0.55787 0.55940 0.58575 1.13194 -1.55085357e-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 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.70695 2.69189 2.71164 2.70583 3.50739 1.82250 3.45511 3.49216 1.85082 1.82325 3.46887 1.85667 1.83564 1.85178 3.40863 1.82370 1.85931 3.55257 1.83566 1.85228 1.83404 1.88855 1.86009 1.97157 1.88031 1.89819 1.96174 2.01711 1.94648 2.04841 1.86648 1.79392 1.70334 1.70890 1.90952 1.61811 1.83251 1.81814 1.72233 1.82899 1.60151 1.60359 1.79811 1.59849 3.06984 2.93999 2.88451 3.02663 3.16883 3.10255 2.99242 3.05911 3.24241 3.01075 3.14805 3.22414 -1.87169 0.15185 2.24276 -1.08737 1.07401 3.09881 -1.02300 1.01832 -3.10349 0.02540 1.13187 -0.58893 -2.97122 1.59117 1.19882 -0.70909 -0.60819 -2.51610 -1.37331 0.42581 0.33578 2.13490 2.35388 0.73878 0.50316 -1.11194 -0.35275 -1.94467 1.47423 -0.11769 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00018 0.00022 0.00017 -0.00029 -0.00108 0.00002 -0.00094 -0.00138 0.00001 -0.00002 -0.00202 0.00010 -0.00003 0.00003 0.00049 -0.00003 -0.00005 -0.00101 0.00001 0.00001 -0.00013 -0.00009 0.00005 0.00020 -0.00009 0.00004 -0.00013 0.00063 -0.00018 0.00031 0.00112 0.00009 0.00034 -0.00011 0.00727 -0.00074 0.00027 -0.00002 -0.00010 0.00025 0.00014 -0.00059 0.00029 0.00200 0.00189 0.00095 0.00023 0.00017 -0.00101 -0.00037 -0.00030 0.00024 -0.00004 -0.00047 0.00155 0.00096 0.01088 0.01075 0.01067 0.00052 0.00217 0.00048 0.00213 0.00064 0.00229 -0.00841 -0.00134 -0.00111 -0.00069 -0.00045 -0.00056 -0.00801 -0.00068 -0.00814 0.00027 0.00051 0.00063 0.00087 0.00149 0.00121 0.00048 0.00020 0.00069 -0.00125 0.00100 -0.00095 0.00019 -0.00021 -0.00014 0.00024 0.00080 -0.00003 0.00102 0.00135 0.00000 0.00002 0.00179 -0.00008 0.00003 -0.00004 -0.00044 0.00004 0.00005 0.00113 0.00000 -0.00002 0.00014 0.00009 -0.00006 -0.00020 0.00009 -0.00005 0.00015 -0.00056 0.00030 -0.00027 -0.00103 -0.00012 -0.00028 0.00000 -0.00778 0.00057 -0.00028 0.00002 -0.00001 -0.00023 -0.00003 0.00050 -0.00030 -0.00184 -0.00178 -0.00080 -0.00030 -0.00016 0.00109 0.00035 0.00042 -0.00018 0.00005 0.00061 -0.00160 -0.00067 -0.01099 -0.01088 -0.01079 -0.00058 -0.00198 -0.00054 -0.00193 -0.00070 -0.00210 0.00838 0.00124 0.00114 0.00077 0.00067 0.00036 0.00839 0.00051 0.00854 -0.00011 -0.00037 -0.00042 -0.00068 -0.00155 -0.00138 -0.00043 -0.00026 -0.00077 0.00102 -0.00104 0.00076 0.00001 0.00001 0.00003 -0.00005 -0.00028 -0.00001 0.00008 -0.00002 0.00001 -0.00000 -0.00022 0.00002 0.00000 -0.00001 0.00005 0.00000 0.00000 0.00012 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00007 0.00012 0.00003 0.00009 -0.00003 0.00006 -0.00011 -0.00051 -0.00017 -0.00001 0.00000 -0.00011 0.00002 0.00011 -0.00009 -0.00001 0.00016 0.00011 0.00014 -0.00007 0.00002 0.00009 -0.00003 0.00011 0.00006 0.00001 0.00013 -0.00005 0.00029 -0.00012 -0.00013 -0.00013 -0.00006 0.00019 -0.00006 0.00020 -0.00006 0.00019 -0.00004 -0.00010 0.00003 0.00008 0.00021 -0.00020 0.00037 -0.00017 0.00040 0.00016 0.00015 0.00020 0.00019 -0.00006 -0.00017 0.00005 -0.00006 -0.00008 -0.00023 -0.00004 -0.00019 2.70696 2.69190 2.71166 2.70578 3.50711 1.82249 3.45519 3.49214 1.85083 1.82325 3.46865 1.85669 1.83565 1.85178 3.40868 1.82371 1.85931 3.55269 1.83567 1.85226 1.83404 1.88855 1.86008 1.97158 1.88031 1.89818 1.96176 2.01718 1.94660 2.04844 1.86656 1.79389 1.70340 1.70878 1.90901 1.61794 1.83250 1.81814 1.72221 1.82901 1.60162 1.60350 1.79810 1.59865 3.06995 2.94013 2.88444 3.02665 3.16892 3.10253 2.99253 3.05918 3.24243 3.01089 3.14800 3.22443 -1.87180 0.15173 2.24263 -1.08744 1.07420 3.09875 -1.02280 1.01825 -3.10330 0.02537 1.13177 -0.58890 -2.97114 1.59139 1.19862 -0.70872 -0.60836 -2.51570 -1.37315 0.42595 0.33598 2.13509 2.35382 0.73861 0.50321 -1.11200 -0.35283 -1.94490 1.47419 -0.11788 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000549 0.000183 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.674579e-09 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 4 5 5 7 7 8 9 9 10 10 10 12 12 14 16 18 20 2 3 4 5 17 6 19 12 18 16 18 20 11 14 15 13 15 20 17 19 21 1.4325 1.4245 1.4349 1.4319 1.856 0.9644 1.8284 1.848 0.9794 0.9648 1.8356 0.9825 0.9714 0.9799 1.8038 0.9651 0.9839 1.8799 0.9714 0.9802 0.9705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 11 11 14 7 7 13 8 7 7 9 9 9 14 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 16 18 18 18 20 20 20 3 4 5 4 5 5 17 6 19 19 14 15 15 13 15 15 17 9 19 19 14 21 21 108.2062 106.5755 112.9628 107.734 108.7582 112.3993 115.5717 111.525 117.3651 106.9412 102.7841 97.5942 97.9126 109.4074 92.7107 104.995 104.1716 98.6822 104.7935 91.7597 91.8792 103.0242 91.5867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 12 18 10 10 4 5 12 18 10 10 4 7 9 14 15 17 19 7 9 14 15 17 18 20 20 12 16 18 18 20 20 12 16 1 1 1 1 10 10 1 1 1 1 10 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.8889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.4493 165.27 173.4131 181.5606 177.7631 171.4532 175.2743 185.7765 172.5035 180.3701 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 3 5 2 2 3 3 4 4 1 1 1 6 6 11 11 14 14 11 11 15 15 13 13 15 15 7 7 19 1 1 1 1 1 1 1 1 1 4 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 18 18 18 4 4 4 5 5 5 5 5 5 16 18 18 18 18 12 12 12 12 20 20 20 20 18 18 18 18 20 20 20 17 17 17 6 19 6 19 6 19 8 7 9 7 9 7 13 7 13 9 21 9 21 9 19 9 19 14 21 14 -107.2397 8.7005 128.5007 -62.3019 61.5361 177.5485 -58.6135 58.3452 -177.8169 1.4555 64.8513 -33.743 -170.2383 91.1674 68.6873 -40.628 -34.8468 -144.1621 -78.6849 24.3969 19.2387 122.3205 134.8671 42.329 28.8288 -63.7094 -20.2112 -111.4213 84.4672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0196478896 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2223,.2902,.3831;-1.5288,-.8869,-.3367;-.1875,.9692,-.2776;-2.3902,1.1037,.3553;-.8032,.0311,1.7359;-1.4682,-.4538,2.2343;2.2228,-.7092,1.5174;-1.4472,3.3063,-1.7436;1.2308,-2.3745,.6673;2.1275,-.9629,-1.8021;1.382,-.3794,-1.9752;3.1199,.4,.3781;2.525,1.155,.4229;1.7363,-1.6936,-1.2736;2.8407,-.0684,-.4382;-2.396,3.208,-1.6317;-2.4733,2.5174,-.963;1.6298,-1.3103,2.0121;.7726,-.8422,2.0027;.9773,-2.8414,-.1617;.0632,-2.5713,-.3014; 0.000000 1.413296 0.000000 1.403040 2.290748 0.000000 1.423544 2.276653 2.295695 0.000000 1.439676 2.379997 2.305103 2.361100 0.000000 2.010177 2.607912 3.158317 2.608922 0.962111 0.000000 3.762183 4.188474 3.442249 5.090807 3.122908 3.768602 0.000000 3.697391 4.423670 3.032778 3.185275 4.821684 5.473801 6.342524 0.000000 3.633013 3.291821 3.753008 5.030539 3.326535 3.664578 2.116585 6.727231 0.000000 4.191236 3.939725 3.378831 5.416114 4.700449 5.429593 3.330529 5.568524 2.982332 0.000000 3.576654 3.378602 2.676552 4.675455 4.326191 5.084217 3.607535 4.652131 3.314557 0.962450 0.000000 4.343645 4.876225 3.419566 5.554890 4.167852 5.022477 1.825739 5.814392 3.369057 2.756061 3.027578 0.000000 3.845991 4.602060 2.807667 4.915859 3.750210 4.670604 2.182770 5.010026 3.767205 3.097431 3.067854 0.962255 0.000000 3.928540 3.491343 3.432731 5.244596 4.298925 4.910352 2.999246 5.945959 2.118117 0.982880 1.531294 3.004290 3.407978 0.000000 4.160723 4.446679 3.205162 5.419028 4.244414 5.085034 2.148675 5.610683 3.021925 1.780211 2.141796 0.981687 1.529008 2.135141 0.000000 3.735128 4.381483 3.423903 2.894226 4.895999 5.405190 6.826071 0.960408 7.042984 6.155316 5.221167 6.507701 5.714261 6.421041 6.291541 0.000000 2.887514 3.587972 2.844515 1.934812 4.031756 4.478980 6.214245 1.511440 6.348922 5.829573 4.927372 6.129130 5.362810 5.962336 5.933053 0.964409 0.000000 3.653735 3.958894 3.707016 4.973199 2.792039 3.221927 0.978531 6.699736 1.760765 3.862126 4.102035 2.795591 3.066624 3.309702 3.002030 7.064005 6.351248 0.000000 2.807984 3.281895 3.066416 4.062416 1.821260 2.285951 1.534986 6.014319 2.083566 4.040597 4.050839 3.113239 3.091127 3.519634 3.291455 6.297074 5.533352 0.976790 0.000000 3.865463 3.182967 3.986364 5.212572 3.875856 4.173997 2.986091 6.795203 0.984623 2.746278 3.084468 3.922864 4.325248 1.769139 3.352310 7.080643 6.423818 2.737791 2.953547 0.000000 3.210770 2.317957 3.549462 4.467193 3.416663 3.641306 3.382187 6.237570 1.529820 3.016589 3.056980 4.316711 4.524363 2.124805 3.741346 6.420104 5.724186 3.065430 2.966822 0.963368 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.1014,-.7303,-.0325;.741,-1.0194,1.3032;.8088,.6156,-.2998;2.5095,-.9167,-.1268;.4051,-1.5452,-.9936;.5521,-2.4845,-.846;-2.3699,-.1623,-1.3672;3.4368,2.1283,-.2438;-2.4705,-.9826,.5813;-1.9278,1.8777,1.228;-.9656,1.8959,1.2416;-2.2195,1.6521,-1.5033;-1.3052,1.6932,-1.8006;-2.1479,.9381,1.414;-2.157,1.8076,-.536;4.1001,1.4953,.0422;3.6373,.6503,.0003;-2.3488,-1.1205,-1.1698;-1.3951,-1.3313,-1.1688;-2.4252,-.804,1.5486;-1.5265,-1.0601,1.7827; 1.0889916 0.5124641 0.4680686 -24.63344 -24.63082 -24.63057 -19.12084 -19.12023 -19.11993 -19.11909 -19.10937 -19.10545 -6.83789 -1.18940 -1.14457 -1.14242 -1.02319 -1.01069 -1.00919 -1.00649 -0.99571 -0.98722 -0.56363 -0.53146 -0.52979 -0.52472 -0.52411 -0.51952 -0.51595 -0.49166 -0.48558 -0.42779 -0.41715 -0.41279 -0.40662 -0.40409 -0.40022 -0.39674 -0.38849 -0.37824 -0.37440 -0.35958 -0.34557 -0.32145 -0.32051 -0.32027 -0.31738 -0.31202 -0.30563 -0.00361 0.02273 0.02540 0.03340 0.07711 0.08266 0.08778 0.10025 0.11030 0.12679 0.13161 0.14403 0.14824 0.15580 0.16038 0.16527 0.16638 0.17218 0.17470 0.17917 0.18996 0.19083 0.20080 0.21097 0.21170 0.22544 0.23879 0.24932 0.25347 0.25799 0.26141 0.26630 0.27113 0.27499 0.27992 0.28601 0.29262 0.30318 0.30985 0.31576 0.32100 0.33720 0.34556 0.35538 0.38174 0.38466 0.41149 0.41872 0.44297 0.45138 0.47930 0.48332 0.50298 0.51028 0.51958 0.52506 0.53491 0.54607 0.55232 0.56544 0.57364 0.58607 0.60789 0.62035 0.62630 0.64345 0.64617 0.67153 0.68022 0.74656 0.94914 0.95778 0.96600 0.97475 0.97845 0.98650 0.99311 1.00473 1.01606 1.02000 1.02874 1.04328 1.05358 1.06824 1.07434 1.08276 1.10878 1.11792 1.13026 1.17669 1.21657 1.22333 1.23717 1.26612 1.29364 1.30143 1.32031 1.33614 1.34684 1.35322 1.35550 1.36747 1.37191 1.39407 1.40225 1.41065 1.41647 1.41883 1.43931 1.45185 1.45804 1.47134 1.48483 1.49426 1.50857 1.52020 1.52975 1.54272 1.56233 1.58404 1.62944 1.65559 1.68390 1.68921 1.72296 1.73537 1.75242 1.76885 1.78078 1.81709 1.97905 2.01132 2.03102 2.05013 2.06403 2.08557 2.11034 2.13793 2.20582 2.27435 2.29710 2.32202 2.34208 2.38466 2.39783 2.43565 2.46337 2.49545 2.63650 2.66187 2.66879 2.67824 2.69655 2.72717 2.74903 2.77304 2.78797 2.79541 3.07499 3.08560 3.10533 3.12070 3.12789 3.13393 3.14478 3.14654 3.14876 3.15741 3.16225 3.22652 3.24156 3.32118 3.34360 3.34851 3.35659 3.36767 3.52663 3.68343 3.68857 3.72177 3.73871 3.77975 3.79281 3.80408 3.81464 3.82753 3.84490 3.85301 3.86480 3.88803 3.90263 3.91351 3.92074 3.92828 3.95266 3.96909 3.98757 4.11603 4.24076 4.26411 4.37245 4.65696 4.67370 4.94123 5.02400 5.02434 5.04397 5.08033 5.08674 5.30839 5.34487 5.36107 5.40969 5.43955 5.47364 5.57434 5.63897 5.67449 5.68761 5.70302 5.76150 6.31635 6.31949 6.36817 6.40776 6.43693 6.47491 6.51961 6.60129 6.61658 14.57699 49.87898 49.90510 49.91728 49.92734 49.94663 49.97536 66.83981 66.85093 66.85727 1-A. 0.2621 -0.5408 -0.6209 0.8641 -124.3856 -67.4881 -75.8263 -1.0969 -3.1336 -2.0469 -35.1523 21.7452 13.4070 -1.0969 -3.1336 -2.0469 -63.9847 -25.3284 0.6585 33.0945 -35.4048 -4.4037 28.7377 2.2700 -6.6299 -2.5206 -2776.6514 -639.2653 -502.1616 -198.0839 -28.4039 42.5090 -7.3305 0.2716 -15.7734 -574.6620 -508.3095 -227.7895 -13.7147 -19.2854 9.4893 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;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2571,.2102,.3003;-1.5014,-1.0578,-.3197;-.2738,.8986,-.4668;-2.4814,.9531,.2091;-.7897,.092,1.6485;-1.4437,-.336,2.2135;2.3068,-.7803,1.5575;-1.6333,3.0726,-2.0576;1.1375,-2.3878,.5983;1.8491,-.57,-1.6499;1.1153,.0153,-1.3999;3.524,.0848,.469;3.4597,1.0374,.6097;1.574,-1.4338,-1.2778;2.9937,-.0892,-.3413;-2.5043,3.0891,-1.6428;-2.4831,2.3477,-1.0156;1.6148,-1.3095,2.0051;.796,-.7783,1.915;.7936,-2.7865,-.2312;-.0855,-2.3846,-.319; 0.000000 1.432459 0.000000 1.424487 2.314340 0.000000 1.434936 2.298641 2.309422 0.000000 1.431863 2.388004 2.321897 2.382256 0.000000 1.998422 2.634671 3.174409 2.599288 0.964425 0.000000 3.906809 4.254786 3.684552 5.267779 3.218275 3.833177 0.000000 3.727448 4.483011 3.017416 3.217083 4.830147 5.467791 6.590701 0.000000 3.545839 3.094430 3.731908 4.940618 3.311596 3.671624 2.207177 6.674362 0.000000 3.749742 3.637735 2.839621 4.952715 4.275629 5.081604 3.246705 5.055863 2.977480 0.000000 2.925213 3.027397 1.892249 4.050279 3.595519 4.441657 3.286210 4.163418 3.125465 0.971380 0.000000 4.785776 5.213671 3.995192 6.073468 4.472095 5.281886 1.847973 6.473652 3.438936 2.779132 3.049560 0.000000 4.798795 5.464977 3.888076 5.955226 4.475532 5.338685 2.351923 6.098749 4.138238 3.206733 3.252628 0.965063 0.000000 3.634301 3.243005 3.084183 4.935010 4.059348 4.743434 3.000529 5.585850 2.149565 0.979922 1.524823 3.026546 3.636631 0.000000 4.309426 4.598334 3.415922 5.600619 4.278631 5.126246 2.134258 5.861057 3.100349 1.803768 2.158766 0.983906 1.546212 2.168058 0.000000 3.690363 4.466866 3.340076 2.827171 4.770227 5.265723 6.954156 0.964821 6.948514 5.686908 4.754811 7.058746 6.697186 6.100941 6.482577 0.000000 2.793396 3.611789 2.698480 1.856032 3.879809 4.325486 6.272771 1.527541 6.175617 5.261474 4.305325 6.588630 6.298827 5.552271 6.032316 0.971387 0.000000 3.669342 3.896001 3.814835 5.012377 2.805910 3.216394 0.979410 6.801328 1.835648 3.736384 3.687660 2.819384 3.295277 3.285497 2.982645 7.044279 6.268355 0.000000 2.792830 3.217160 3.103147 4.080339 1.828366 2.302318 1.552497 6.042520 2.107336 3.723016 3.423526 3.205957 3.477937 3.350956 3.224267 6.205376 5.395600 0.980182 0.000000 3.669928 2.874590 3.843838 4.990408 3.784990 4.121480 3.084521 6.599555 0.982506 2.835412 3.052755 4.023653 4.736792 1.879940 3.482507 6.884117 6.140972 2.803016 2.939236 0.000000 2.913706 1.940470 3.291998 4.142462 3.240514 3.529151 3.437745 5.932933 1.528738 2.967616 2.893053 4.443798 5.014057 2.139427 3.840667 6.129021 5.350570 3.073777 2.889290 0.970531 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.102,-.6758,-.1777;.7526,-1.2745,1.0758;.8249,.7192,-.0973;2.5209,-.8318,-.3244;.3755,-1.2267,-1.2817;.5643,-2.1655,-1.3965;-2.6076,-.0209,-1.2135;3.4324,2.2095,.1941;-2.3108,-1.1597,.6537;-1.4529,1.6056,1.3481;-.5908,1.4348,.9342;-2.9148,1.7897,-1.0082;-2.3817,2.2798,-1.6462;-1.7672,.7053,1.5739;-2.4051,1.8284,-.1675;4.068,1.5139,-.013;3.5234,.7155,-.1105;-2.4174,-.9807,-1.17;-1.444,-1.0474,-1.2638;-2.0699,-1.1498,1.6062;-1.1169,-1.3328,1.5927; 1.1294574 0.5133707 0.4658221 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 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= 286 RedAO= T EigKep= 2.58D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 295 295 295 295 295 MxSgAt= 21 MxSgA2= 21. 1 1.03108438e-01 -2.12765063e-01 -2.44298496e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.002181997 -0.000658971 0.006414672 -0.000134496 -0.009442741 -0.003889558 0.006842322 0.004192194 -0.004637282 -0.008177960 0.006799112 -0.001522517 0.002939058 -0.001326984 0.002838503 -0.001906793 -0.000630645 0.000362702 0.001766926 0.000930696 -0.000531939 0.004554079 0.001113652 -0.001387464 0.000837170 0.000493921 0.001643227 0.003271458 -0.000429782 -0.001178255 -0.002919060 0.002668192 -0.001255214 0.002817426 -0.000821907 0.001534518 -0.001628876 0.003373995 0.000847876 -0.000764724 -0.001723192 0.000873287 -0.000324796 -0.001072290 -0.001919544 -0.003535282 0.003002394 -0.002405992 -0.000670544 -0.005200994 0.004556730 0.001937770 -0.002424064 0.001951264 -0.003929469 0.002159660 -0.000551473 0.001686762 -0.002513329 -0.001067959 -0.004842968 0.001511084 -0.000675582 0.009442741 0.003128974 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.142518073132 -783.142542416333 -0.000024343200 -783.142542520311 -0.000000103979 -783.142542653121 -0.000000132809 -783.142542662540 -0.000000009419 -783.142542662757 -0.000000000217 -783.142542662862 -0.000000000106 -783.142542663 7 7.806406913688e+02 -3.167764434282e+03 9.561782028748e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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) PT14524.800S Wed Jun 28 09:05:26 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 0.959533 -0.472445 -0.458552 -0.483135 -0.811989 0.313550 0.406519 0.311263 0.401793 -0.723914 0.310672 -0.711111 0.306040 0.413395 0.399622 -0.671582 0.341845 -0.829925 0.413239 -0.723301 0.308483 -1.00000 -24.64257 -24.64044 -24.63848 -19.12094 -19.11939 -19.11849 -19.11548 -19.11209 -19.10935 -6.85031 -1.19390 -1.15186 -1.14816 -1.01846 -1.00706 -1.00585 -1.00519 -0.99819 -0.98790 -0.57205 -0.53499 -0.53047 -0.52622 -0.52330 -0.51938 -0.51303 -0.49522 -0.48796 -0.43234 -0.42602 -0.41862 -0.40603 -0.40373 -0.39725 -0.39495 -0.38656 -0.38464 -0.37847 -0.36684 -0.35248 -0.32163 -0.31914 -0.31836 -0.31613 -0.31370 -0.30884 -0.00232 0.02333 0.02642 0.03552 0.07494 0.08461 0.09036 0.10546 0.11145 0.12811 0.13510 0.14407 0.14741 0.15511 0.15800 0.16560 0.16647 0.17572 0.17807 0.18566 0.18941 0.19576 0.20130 0.21100 0.21692 0.21987 0.22787 0.24218 0.25007 0.25436 0.25813 0.26194 0.27100 0.27492 0.28017 0.28721 0.29239 0.29559 0.31148 0.31547 0.31919 0.32798 0.34102 0.35059 0.37027 0.39198 0.40528 0.40838 0.42624 0.46675 0.47145 0.49129 0.49653 0.51033 0.52036 0.53218 0.53418 0.54891 0.55875 0.56383 0.57411 0.58870 0.60384 0.61719 0.62887 0.64251 0.64918 0.67117 0.68564 0.76218 0.94571 0.96127 0.96515 0.97224 0.98685 0.99992 1.00446 1.00587 1.02186 1.02782 1.04102 1.05045 1.05474 1.06486 1.07945 1.08986 1.10028 1.12567 1.13942 1.18027 1.23132 1.23590 1.24843 1.25840 1.28057 1.29009 1.30278 1.32525 1.33532 1.34126 1.35624 1.36277 1.37311 1.37922 1.39532 1.40394 1.41415 1.42069 1.42357 1.43902 1.44083 1.45873 1.47114 1.48807 1.49702 1.51377 1.53569 1.54577 1.55933 1.57986 1.62181 1.64272 1.66373 1.67768 1.72072 1.73416 1.76527 1.78043 1.78947 1.80813 1.95755 2.00930 2.03226 2.05164 2.06730 2.09661 2.16010 2.20855 2.22559 2.26929 2.27887 2.32600 2.34192 2.36291 2.39098 2.43305 2.45982 2.47658 2.60109 2.62833 2.67269 2.68752 2.69674 2.71828 2.73287 2.74043 2.76671 2.80234 3.07812 3.08482 3.09823 3.09956 3.12584 3.12882 3.14186 3.14573 3.15294 3.15627 3.16753 3.20825 3.23874 3.30942 3.33453 3.33781 3.35599 3.38783 3.51967 3.67449 3.69213 3.70863 3.75315 3.78282 3.79637 3.80585 3.82102 3.83027 3.84123 3.85174 3.86484 3.87948 3.90532 3.91172 3.92818 3.93380 3.94056 3.95311 3.97070 4.09719 4.21144 4.23100 4.35172 4.64559 4.65930 4.94044 5.01580 5.03134 5.05057 5.07846 5.08623 5.29771 5.34043 5.34699 5.40842 5.44251 5.46434 5.56461 5.64137 5.66728 5.69397 5.70252 5.75507 6.30444 6.32940 6.37976 6.40395 6.45056 6.48443 6.52678 6.62434 6.64985 14.54645 49.88231 49.88381 49.90823 49.92440 49.93966 49.96297 66.83400 66.84854 66.85416 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 B F F F O H H H H O H O H H H O H O H O H 0.957601 -0.478492 -0.468565 -0.464617 -0.773399 0.317763 0.418692 0.312902 0.382484 -0.734837 0.335394 -0.737815 0.314173 0.372614 0.404971 -0.686353 0.347437 -0.825130 0.409791 -0.722540 0.317926 -1.00000 -1.21126763e-01 2.19105423e-01 -9.06066422e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3079 0.5569 -2.3030 2.3893 -123.9240 -65.6758 -74.7141 -5.8649 3.6792 -1.2020 -35.8193 22.4288 13.3905 -5.8649 3.6792 -1.2020 -59.6859 -3.2650 -13.6184 24.8858 -29.4527 9.7414 19.0816 7.7883 -24.0558 12.6586 -2883.0462 -606.3619 -484.7318 -162.7998 -23.3974 6.3061 -8.1274 37.0768 -25.4677 -549.8669 -466.7034 -194.0289 14.3625 28.3395 -36.7528 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.1425427 3.259E-9 7.793E-6 -7.716252,-1.7924489,9.5087009,20.7290862,-7.460904,2.9219595 C01 [X(B1F3H11O6)] 0.3647353 0.5815079 0.6422243 0.000005381 0.000024589 -0.000011031 -0.000003097 -0.000006561 -0.000007237 -0.000002678 -0.000002339 0.000005413 0.000005837 0.000008070 -0.000009681 -0.000010330 -0.000014251 0.000003454 -0.000002770 0.000006473 -0.000004520 -0.000006538 -0.000005748 -0.000001642 0.000014781 0.000006950 -0.000001280 -0.000000210 0.000007660 0.000001724 0.000005830 0.000001290 -0.000001572 0.000001671 0.000000034 0.000003961 0.000009151 -0.000006128 0.000007118 -0.000001550 -0.000005439 0.000011811 0.000004732 0.000003808 0.000003833 -0.000002621 -0.000010783 0.000007454 0.000007332 0.000012893 -0.000003716 0.000007885 0.000002218 0.000001808 -0.000010605 -0.000015504 0.000003296 -0.000005653 0.000005716 0.000000260 -0.000003326 -0.000017296 -0.000007795 -0.000013220 0.000004348 -0.000001658 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2571,.2102,.3003;-1.5014,-1.0578,-.3197;-.2738,.8986,-.4668;-2.4814,.9531,.2091;-.7897,.092,1.6485;-1.4437,-.336,2.2135;2.3068,-.7803,1.5575;-1.6333,3.0726,-2.0576;1.1375,-2.3878,.5983;1.8491,-.57,-1.6499;1.1153,.0153,-1.3999;3.524,.0848,.469;3.4597,1.0374,.6097;1.574,-1.4338,-1.2778;2.9937,-.0892,-.3413;-2.5043,3.0891,-1.6428;-2.4831,2.3477,-1.0156;1.6148,-1.3095,2.0051;.796,-.7783,1.915;.7936,-2.7865,-.2312;-.0855,-2.3846,-.319; Gaussian 16 GINC-CIBELES05 LAMSABHI Optimization acidity/ CONF27 water EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2571,.2102,.3003;-1.5014,-1.0578,-.3197;-.2738,.8986,-.4668;-2.4814,.9531,.2091;-.7897,.092,1.6485;-1.4437,-.336,2.2135;2.3068,-.7803,1.5575;-1.6333,3.0726,-2.0576;1.1375,-2.3878,.5983;1.8491,-.57,-1.6499;1.1153,.0153,-1.3999;3.524,.0848,.469;3.4597,1.0374,.6097;1.574,-1.4338,-1.2778;2.9937,-.0892,-.3413;-2.5043,3.0891,-1.6428;-2.4831,2.3477,-1.0156;1.6148,-1.3095,2.0051;.796,-.7783,1.915;.7936,-2.7865,-.2312;-.0855,-2.3846,-.319; Optimization acidity/ CONF27 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 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 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 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 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/acidity/water/CONF27/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 4 5 5 7 7 8 9 9 10 10 10 12 12 14 16 18 20 2 3 4 5 17 6 19 12 18 16 18 20 11 14 15 13 15 20 17 19 21 1.4325 1.4245 1.4349 1.4319 1.856 0.9644 1.8284 1.848 0.9794 0.9648 1.8356 0.9825 0.9714 0.9799 1.8038 0.9651 0.9839 1.8799 0.9714 0.9802 0.9705 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 11 11 14 7 7 13 8 7 7 9 9 9 14 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 16 18 18 18 20 20 20 3 4 5 4 5 5 17 6 19 19 14 15 15 13 15 15 17 9 19 19 14 21 21 108.2062 106.5755 112.9628 107.734 108.7582 112.3993 115.5717 111.525 117.3651 106.9412 102.7841 97.5942 97.9126 109.4074 92.7107 104.995 104.1716 98.6822 104.7935 91.7597 91.8792 103.0242 91.5867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 12 18 10 10 4 5 12 18 10 10 4 5 7 9 14 15 17 19 7 9 14 15 17 19 18 20 20 12 16 18 18 20 20 12 16 18 1 1 1 1 10 10 1 1 1 1 10 10 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.8889 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.4493 165.27 173.4131 181.5606 177.7631 171.4532 175.2743 185.7765 172.5035 180.3701 184.7295 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 3 5 2 2 3 3 4 4 1 1 1 6 6 11 11 14 14 11 11 15 15 13 13 15 15 7 7 19 19 1 1 1 1 1 1 1 1 1 4 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 18 18 18 18 4 4 4 5 5 5 5 5 5 16 18 18 18 18 12 12 12 12 20 20 20 20 18 18 18 18 20 20 20 20 17 17 17 6 19 6 19 6 19 8 7 9 7 9 7 13 7 13 9 21 9 21 9 19 9 19 14 21 14 21 -107.2397 8.7005 128.5007 -62.3019 61.5361 177.5485 -58.6135 58.3452 -177.8169 1.4555 64.8513 -33.743 -170.2383 91.1674 68.6873 -40.628 -34.8468 -144.1621 -78.6849 24.3969 19.2387 122.3205 134.8671 42.329 28.8288 -63.7094 -20.2112 -111.4213 84.4672 -6.7429 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00072 0.00099 0.00121 0.00275 0.00322 0.00353 0.00476 0.00528 0.00636 0.00822 0.00855 0.00876 0.00922 0.00962 0.01058 0.01216 0.01263 0.01343 0.01381 0.01445 0.01698 0.01705 0.01811 0.02014 0.02090 0.02269 0.03034 0.03682 0.05304 0.06054 0.06272 0.06870 0.06888 0.08226 0.08697 0.09075 0.13535 0.14813 0.15784 0.18775 0.21513 0.23838 0.25821 0.31265 0.38789 0.43531 0.45115 0.45784 0.46506 0.47036 0.49495 0.49863 0.50744 0.52654 0.52698 0.52919 1.10286 Angle between quadratic step and forces= 62.65 degrees. 1 2 0.00033033 0.00000013 0.00000011 0.00000005 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 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.70695 2.69189 2.71164 2.70583 3.50739 1.82250 3.45511 3.49216 1.85082 1.82325 3.46887 1.85667 1.83564 1.85178 3.40863 1.82370 1.85931 3.55257 1.83566 1.85228 1.83404 1.88855 1.86009 1.97157 1.88031 1.89819 1.96174 2.01711 1.94648 2.04841 1.86648 1.79392 1.70334 1.70890 1.90952 1.61811 1.83251 1.81814 1.72233 1.82899 1.60151 1.60359 1.79811 1.59849 3.06984 2.93999 2.88451 3.02663 3.16883 3.10255 2.99242 3.05911 3.24241 3.01075 3.14805 3.22414 -1.87169 0.15185 2.24276 -1.08737 1.07401 3.09881 -1.02300 1.01832 -3.10349 0.02540 1.13187 -0.58893 -2.97122 1.59117 1.19882 -0.70909 -0.60819 -2.51610 -1.37331 0.42581 0.33578 2.13490 2.35388 0.73878 0.50316 -1.11194 -0.35275 -1.94467 1.47423 -0.11769 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00005 -0.00002 0.00001 -0.00043 -0.00001 -0.00009 0.00032 -0.00000 0.00001 -0.00044 0.00004 0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00064 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00002 0.00025 0.00009 -0.00017 0.00061 -0.00002 0.00009 0.00007 -0.00072 -0.00053 -0.00004 -0.00001 0.00010 0.00003 0.00034 -0.00060 -0.00005 0.00009 0.00011 0.00020 -0.00020 0.00001 -0.00010 0.00003 0.00014 0.00033 -0.00007 0.00028 -0.00008 0.00042 -0.00036 -0.00034 -0.00032 -0.00051 0.00028 -0.00050 0.00029 -0.00053 0.00026 0.00057 0.00006 -0.00009 0.00046 0.00031 -0.00022 0.00068 -0.00022 0.00068 0.00013 0.00010 0.00022 0.00019 -0.00033 -0.00075 -0.00002 -0.00043 -0.00005 -0.00010 0.00003 -0.00002 0.00006 -0.00005 -0.00002 0.00001 -0.00043 -0.00001 -0.00009 0.00032 -0.00000 0.00001 -0.00044 0.00004 0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00064 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00002 0.00025 0.00009 -0.00017 0.00061 -0.00002 0.00009 0.00007 -0.00072 -0.00053 -0.00004 -0.00001 0.00010 0.00003 0.00034 -0.00060 -0.00005 0.00009 0.00011 0.00020 -0.00020 0.00001 -0.00010 0.00003 0.00014 0.00033 -0.00007 0.00028 -0.00008 0.00042 -0.00036 -0.00034 -0.00032 -0.00051 0.00028 -0.00050 0.00029 -0.00053 0.00026 0.00057 0.00006 -0.00009 0.00046 0.00031 -0.00022 0.00068 -0.00022 0.00068 0.00013 0.00010 0.00022 0.00019 -0.00033 -0.00075 -0.00002 -0.00043 -0.00005 -0.00010 0.00003 -0.00002 2.70701 2.69184 2.71162 2.70584 3.50697 1.82249 3.45502 3.49249 1.85081 1.82325 3.46843 1.85671 1.83565 1.85176 3.40860 1.82371 1.85932 3.55321 1.83567 1.85229 1.83405 1.88856 1.86010 1.97153 1.88033 1.89819 1.96176 2.01735 1.94657 2.04824 1.86709 1.79390 1.70343 1.70896 1.90880 1.61758 1.83247 1.81812 1.72243 1.82902 1.60185 1.60300 1.79806 1.59858 3.06995 2.94019 2.88431 3.02664 3.16873 3.10258 2.99257 3.05945 3.24235 3.01104 3.14797 3.22456 -1.87205 0.15151 2.24244 -1.08789 1.07428 3.09831 -1.02271 1.01779 -3.10323 0.02597 1.13193 -0.58901 -2.97076 1.59148 1.19860 -0.70841 -0.60841 -2.51542 -1.37318 0.42591 0.33600 2.13509 2.35354 0.73803 0.50314 -1.11237 -0.35280 -1.94477 1.47426 -0.11771 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001009 0.000330 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.942231e-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 4 5 5 7 7 8 9 9 10 10 10 12 12 14 16 18 20 2 3 4 5 17 6 19 12 18 16 18 20 11 14 15 13 15 20 17 19 21 1.4325 1.4245 1.4349 1.4319 1.856 0.9644 1.8284 1.848 0.9794 0.9648 1.8356 0.9825 0.9714 0.9799 1.8038 0.9651 0.9839 1.8799 0.9714 0.9802 0.9705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 11 11 14 7 7 13 8 7 7 9 9 9 14 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 16 18 18 18 20 20 20 3 4 5 4 5 5 17 6 19 19 14 15 15 13 15 15 17 9 19 19 14 21 21 108.2062 106.5755 112.9628 107.734 108.7582 112.3993 115.5717 111.525 117.3651 106.9412 102.7841 97.5942 97.9126 109.4074 92.7107 104.995 104.1716 98.6822 104.7935 91.7597 91.8792 103.0242 91.5867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 12 18 10 10 4 5 12 18 10 10 4 7 9 14 15 17 19 7 9 14 15 17 18 20 20 12 16 18 18 20 20 12 16 1 1 1 1 10 10 1 1 1 1 10 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.8889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.4493 165.27 173.4131 181.5606 177.7631 171.4532 175.2743 185.7765 172.5035 180.3701 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 3 5 2 2 3 3 4 4 1 1 1 6 6 11 11 14 14 11 11 15 15 13 13 15 15 7 7 19 1 1 1 1 1 1 1 1 1 4 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 18 18 18 4 4 4 5 5 5 5 5 5 16 18 18 18 18 12 12 12 12 20 20 20 20 18 18 18 18 20 20 20 17 17 17 6 19 6 19 6 19 8 7 9 7 9 7 13 7 13 9 21 9 21 9 19 9 19 14 21 14 -107.2397 8.7005 128.5007 -62.3019 61.5361 177.5485 -58.6135 58.3452 -177.8169 1.4555 64.8513 -33.743 -170.2383 91.1674 68.6873 -40.628 -34.8468 -144.1621 -78.6849 24.3969 19.2387 122.3205 134.8671 42.329 28.8288 -63.7094 -20.2112 -111.4213 84.4672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 647.8143090820 21 21 21 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) -0.0200828030 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.432459 0.000000 1.424487 2.314340 0.000000 1.434936 2.298641 2.309422 0.000000 1.431863 2.388004 2.321897 2.382256 0.000000 1.998422 2.634671 3.174409 2.599288 0.964425 0.000000 3.906809 4.254786 3.684552 5.267779 3.218275 3.833177 0.000000 3.727448 4.483011 3.017416 3.217083 4.830147 5.467791 6.590701 0.000000 3.545839 3.094430 3.731908 4.940618 3.311596 3.671624 2.207177 6.674362 0.000000 3.749742 3.637735 2.839621 4.952715 4.275629 5.081604 3.246705 5.055863 2.977480 0.000000 2.925213 3.027397 1.892249 4.050279 3.595519 4.441657 3.286210 4.163418 3.125465 0.971380 0.000000 4.785776 5.213671 3.995192 6.073468 4.472095 5.281886 1.847973 6.473652 3.438936 2.779132 3.049560 0.000000 4.798795 5.464977 3.888076 5.955226 4.475532 5.338685 2.351923 6.098749 4.138238 3.206733 3.252628 0.965063 0.000000 3.634301 3.243005 3.084183 4.935010 4.059348 4.743434 3.000529 5.585850 2.149565 0.979922 1.524823 3.026546 3.636631 0.000000 4.309426 4.598334 3.415922 5.600619 4.278631 5.126246 2.134258 5.861057 3.100349 1.803768 2.158766 0.983906 1.546212 2.168058 0.000000 3.690363 4.466866 3.340076 2.827171 4.770227 5.265723 6.954156 0.964821 6.948514 5.686908 4.754811 7.058746 6.697186 6.100941 6.482577 0.000000 2.793396 3.611789 2.698480 1.856032 3.879809 4.325486 6.272771 1.527541 6.175617 5.261474 4.305325 6.588630 6.298827 5.552271 6.032316 0.971387 0.000000 3.669342 3.896001 3.814835 5.012377 2.805910 3.216394 0.979410 6.801328 1.835648 3.736384 3.687660 2.819384 3.295277 3.285497 2.982645 7.044279 6.268355 0.000000 2.792830 3.217160 3.103147 4.080339 1.828366 2.302318 1.552497 6.042520 2.107336 3.723016 3.423526 3.205957 3.477937 3.350956 3.224267 6.205376 5.395600 0.980182 0.000000 3.669928 2.874590 3.843838 4.990408 3.784990 4.121480 3.084521 6.599555 0.982506 2.835412 3.052755 4.023653 4.736792 1.879940 3.482507 6.884117 6.140972 2.803016 2.939236 0.000000 2.913706 1.940470 3.291998 4.142462 3.240514 3.529151 3.437745 5.932933 1.528738 2.967616 2.893053 4.443798 5.014057 2.139427 3.840667 6.129021 5.350570 3.073777 2.889290 0.970531 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.102,-.6758,-.1777;.7526,-1.2745,1.0758;.8249,.7192,-.0973;2.5209,-.8318,-.3244;.3755,-1.2267,-1.2817;.5643,-2.1655,-1.3965;-2.6076,-.0209,-1.2135;3.4324,2.2095,.1941;-2.3108,-1.1597,.6537;-1.4529,1.6056,1.3481;-.5908,1.4348,.9342;-2.9148,1.7897,-1.0082;-2.3817,2.2798,-1.6462;-1.7672,.7053,1.5739;-2.4051,1.8284,-.1675;4.068,1.5139,-.013;3.5234,.7155,-.1105;-2.4174,-.9807,-1.17;-1.444,-1.0474,-1.2638;-2.0699,-1.1498,1.6062;-1.1169,-1.3328,1.5927; 1.1294574 0.5133707 0.4658221 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= 286 RedAO= T EigKep= 2.58D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 295 295 295 295 295 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.142542662843 -783.142542663 1 7.806407051121e+02 -3.167764436964e+03 9.561781918140e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.18D+01 1.19D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 1.89D+00 2.15D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 2.42D-02 2.62D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 7.47D-05 8.63D-04. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 1.31D-07 4.72D-05. 41 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 2.12D-10 1.71D-06. 5 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 2.43D-13 5.60D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 2.86D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 364 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.139 -0.462 84.545 0.856 -0.244 82.511 78.575 -0.719 80.003 0.299 -0.546 76.428 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3253.500S Wed Jun 28 09:12:14 2023 -24.64257 -24.64044 -24.63849 -19.12094 -19.11939 -19.11849 -19.11548 -19.11209 -19.10935 -6.85031 -1.19390 -1.15186 -1.14816 -1.01846 -1.00706 -1.00585 -1.00519 -0.99819 -0.98790 -0.57205 -0.53499 -0.53047 -0.52622 -0.52330 -0.51938 -0.51303 -0.49522 -0.48796 -0.43234 -0.42602 -0.41862 -0.40603 -0.40373 -0.39725 -0.39495 -0.38656 -0.38464 -0.37847 -0.36684 -0.35248 -0.32163 -0.31914 -0.31836 -0.31613 -0.31370 -0.30884 -0.00232 0.02333 0.02642 0.03552 0.07494 0.08461 0.09036 0.10546 0.11145 0.12811 0.13510 0.14407 0.14741 0.15511 0.15800 0.16560 0.16647 0.17572 0.17807 0.18566 0.18941 0.19576 0.20130 0.21100 0.21692 0.21987 0.22787 0.24218 0.25007 0.25436 0.25813 0.26194 0.27100 0.27492 0.28017 0.28721 0.29239 0.29559 0.31148 0.31547 0.31919 0.32798 0.34102 0.35059 0.37027 0.39198 0.40528 0.40838 0.42624 0.46675 0.47145 0.49129 0.49653 0.51033 0.52036 0.53218 0.53418 0.54891 0.55875 0.56383 0.57411 0.58870 0.60384 0.61719 0.62887 0.64251 0.64918 0.67117 0.68564 0.76218 0.94571 0.96127 0.96515 0.97224 0.98685 0.99992 1.00446 1.00587 1.02186 1.02782 1.04102 1.05045 1.05474 1.06486 1.07945 1.08986 1.10028 1.12567 1.13942 1.18027 1.23132 1.23590 1.24843 1.25840 1.28057 1.29009 1.30278 1.32525 1.33532 1.34126 1.35624 1.36277 1.37311 1.37922 1.39532 1.40394 1.41415 1.42069 1.42357 1.43902 1.44083 1.45873 1.47114 1.48807 1.49702 1.51377 1.53569 1.54577 1.55933 1.57986 1.62181 1.64272 1.66373 1.67768 1.72072 1.73416 1.76527 1.78043 1.78947 1.80813 1.95755 2.00930 2.03226 2.05164 2.06730 2.09661 2.16010 2.20855 2.22559 2.26929 2.27887 2.32600 2.34192 2.36291 2.39098 2.43305 2.45982 2.47658 2.60109 2.62832 2.67269 2.68752 2.69674 2.71828 2.73287 2.74043 2.76671 2.80234 3.07812 3.08482 3.09823 3.09956 3.12584 3.12882 3.14186 3.14573 3.15294 3.15627 3.16753 3.20825 3.23874 3.30942 3.33453 3.33781 3.35599 3.38783 3.51967 3.67449 3.69213 3.70863 3.75315 3.78282 3.79637 3.80585 3.82102 3.83027 3.84123 3.85174 3.86484 3.87948 3.90532 3.91172 3.92818 3.93380 3.94056 3.95311 3.97070 4.09719 4.21144 4.23100 4.35172 4.64559 4.65930 4.94044 5.01580 5.03134 5.05057 5.07846 5.08623 5.29771 5.34043 5.34699 5.40842 5.44251 5.46434 5.56461 5.64137 5.66728 5.69397 5.70252 5.75507 6.30444 6.32940 6.37976 6.40395 6.45056 6.48443 6.52678 6.62434 6.64985 14.54645 49.88231 49.88381 49.90823 49.92440 49.93966 49.96297 66.83400 66.84854 66.85416 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 B F F F O H H H H O H O H H H O H O H O H 0.957601 -0.478492 -0.468565 -0.464617 -0.773399 0.317763 0.418692 0.312902 0.382484 -0.734837 0.335394 -0.737815 0.314173 0.372614 0.404971 -0.686353 0.347437 -0.825130 0.409791 -0.722541 0.317927 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 B F F F O O O O O O 0.957601 -0.478492 -0.468565 -0.464617 -0.455635 -0.026829 -0.018671 -0.026013 0.003353 -0.022130 -1.00000 -1.21126477e-01 2.19105139e-01 -9.06067016e-01 8.31387524e+01 -4.61678259e-01 8.45446680e+01 8.56030891e-01 -2.44495511e-01 8.25112844e+01 -6.9346 0.0004 0.0006 0.0010 6.8625 15.0869 26.7507 34.3002 52.3056 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 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.1425427 2.643E-9 7.8E-6 0.147961 0.1671766 -782.975366 -782.9744218 -783.0427066 -7.7162497,-1.7924525,9.5087022,20.7290864,-7.4609048,2.9219579 C01 [X(B1F3H11O6)] 0.364735 0.5815082 0.6422248 2.268598 -0.1107532 0.1272673 -0.0504115 2.3031514 -0.0556704 0.0579768 -0.0059957 2.4616143 -0.6944002 -0.027468 -0.0815924 -0.0133005 -1.2476043 -0.2899352 -0.0574978 -0.3083641 -0.7997817 -1.0363982 -0.1494605 0.3120718 -0.1672863 -0.7750214 0.1656803 0.3523895 0.1493124 -0.8684898 -1.1601678 0.3924414 -0.1085111 0.3775951 -0.945725 0.1617765 -0.1092692 0.1632416 -0.7343676 -0.9908403 0.2207074 -0.2514673 0.2006627 -0.9201258 0.062118 -0.2138723 0.0748432 -1.4707879 0.3091356 -0.0618632 0.0302975 -0.0570195 0.4089304 0.0329191 -0.0143157 0.0150763 0.4026942 0.6609609 0.2134744 -0.1993224 0.1801702 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0.000007325 0.000012900 -0.000003722 0.000007880 0.000002205 0.000001817 -0.000010616 -0.000015487 0.000003265 -0.000005630 0.000005701 0.000000263 -0.000003287 -0.000017400 -0.000007863 -0.000013307 0.000004398 -0.000001673 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2571,.2102,.3003;-1.5014,-1.0578,-.3197;-.2738,.8986,-.4668;-2.4814,.9531,.2091;-.7897,.092,1.6485;-1.4437,-.336,2.2135;2.3068,-.7803,1.5575;-1.6333,3.0726,-2.0576;1.1375,-2.3878,.5983;1.8491,-.57,-1.6499;1.1153,.0153,-1.3999;3.524,.0848,.469;3.4597,1.0374,.6097;1.574,-1.4338,-1.2778;2.9937,-.0892,-.3413;-2.5043,3.0891,-1.6428;-2.4831,2.3477,-1.0156;1.6148,-1.3095,2.0051;.796,-.7783,1.915;.7936,-2.7865,-.2312;-.0855,-2.3846,-.319; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2571,.2102,.3003;-1.5014,-1.0578,-.3197;-.2738,.8986,-.4668;-2.4814,.9531,.2091;-.7897,.092,1.6485;-1.4437,-.336,2.2135;2.3068,-.7803,1.5575;-1.6333,3.0726,-2.0576;1.1375,-2.3878,.5983;1.8491,-.57,-1.6499;1.1153,.0153,-1.3999;3.524,.0848,.469;3.4597,1.0374,.6097;1.574,-1.4338,-1.2778;2.9937,-.0892,-.3413;-2.5043,3.0891,-1.6428;-2.4831,2.3477,-1.0156;1.6148,-1.3095,2.0051;.796,-.7783,1.915;.7936,-2.7865,-.2312;-.0855,-2.3846,-.319; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF27 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 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 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 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 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 296 A 286 A 286 448 296 46 46 647.8143090820 21 21 21 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) -0.0200828030 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.432459 0.000000 1.424487 2.314340 0.000000 1.434936 2.298641 2.309422 0.000000 1.431863 2.388004 2.321897 2.382256 0.000000 1.998422 2.634671 3.174409 2.599288 0.964425 0.000000 3.906809 4.254786 3.684552 5.267779 3.218275 3.833177 0.000000 3.727448 4.483011 3.017416 3.217083 4.830147 5.467791 6.590701 0.000000 3.545839 3.094430 3.731908 4.940618 3.311596 3.671624 2.207177 6.674362 0.000000 3.749742 3.637735 2.839621 4.952715 4.275629 5.081604 3.246705 5.055863 2.977480 0.000000 2.925213 3.027397 1.892249 4.050279 3.595519 4.441657 3.286210 4.163418 3.125465 0.971380 0.000000 4.785776 5.213671 3.995192 6.073468 4.472095 5.281886 1.847973 6.473652 3.438936 2.779132 3.049560 0.000000 4.798795 5.464977 3.888076 5.955226 4.475532 5.338685 2.351923 6.098749 4.138238 3.206733 3.252628 0.965063 0.000000 3.634301 3.243005 3.084183 4.935010 4.059348 4.743434 3.000529 5.585850 2.149565 0.979922 1.524823 3.026546 3.636631 0.000000 4.309426 4.598334 3.415922 5.600619 4.278631 5.126246 2.134258 5.861057 3.100349 1.803768 2.158766 0.983906 1.546212 2.168058 0.000000 3.690363 4.466866 3.340076 2.827171 4.770227 5.265723 6.954156 0.964821 6.948514 5.686908 4.754811 7.058746 6.697186 6.100941 6.482577 0.000000 2.793396 3.611789 2.698480 1.856032 3.879809 4.325486 6.272771 1.527541 6.175617 5.261474 4.305325 6.588630 6.298827 5.552271 6.032316 0.971387 0.000000 3.669342 3.896001 3.814835 5.012377 2.805910 3.216394 0.979410 6.801328 1.835648 3.736384 3.687660 2.819384 3.295277 3.285497 2.982645 7.044279 6.268355 0.000000 2.792830 3.217160 3.103147 4.080339 1.828366 2.302318 1.552497 6.042520 2.107336 3.723016 3.423526 3.205957 3.477937 3.350956 3.224267 6.205376 5.395600 0.980182 0.000000 3.669928 2.874590 3.843838 4.990408 3.784990 4.121480 3.084521 6.599555 0.982506 2.835412 3.052755 4.023653 4.736792 1.879940 3.482507 6.884117 6.140972 2.803016 2.939236 0.000000 2.913706 1.940470 3.291998 4.142462 3.240514 3.529151 3.437745 5.932933 1.528738 2.967616 2.893053 4.443798 5.014057 2.139427 3.840667 6.129021 5.350570 3.073777 2.889290 0.970531 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.102,-.6758,-.1777;.7526,-1.2745,1.0758;.8249,.7192,-.0973;2.5209,-.8318,-.3244;.3755,-1.2267,-1.2817;.5643,-2.1655,-1.3965;-2.6076,-.0209,-1.2135;3.4324,2.2095,.1941;-2.3108,-1.1597,.6537;-1.4529,1.6056,1.3481;-.5908,1.4348,.9342;-2.9148,1.7897,-1.0082;-2.3817,2.2798,-1.6462;-1.7672,.7053,1.5739;-2.4051,1.8284,-.1675;4.068,1.5139,-.013;3.5234,.7155,-.1105;-2.4174,-.9807,-1.17;-1.444,-1.0474,-1.2638;-2.0699,-1.1498,1.6062;-1.1169,-1.3328,1.5927; 1.1294574 0.5133707 0.4658221 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= 286 RedAO= T EigKep= 2.58D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 295 295 295 295 295 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.142542662857 -783.142542663 1 7.806406852317e+02 -3.167764429581e+03 9.561782043113e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT59.400S Wed Jun 28 09:12:21 2023 -24.64257 -24.64044 -24.63848 -19.12094 -19.11939 -19.11849 -19.11548 -19.11209 -19.10935 -6.85031 -1.19390 -1.15186 -1.14816 -1.01846 -1.00706 -1.00585 -1.00519 -0.99819 -0.98790 -0.57205 -0.53499 -0.53047 -0.52622 -0.52330 -0.51938 -0.51303 -0.49522 -0.48796 -0.43234 -0.42602 -0.41862 -0.40603 -0.40373 -0.39725 -0.39495 -0.38656 -0.38464 -0.37847 -0.36684 -0.35248 -0.32163 -0.31914 -0.31836 -0.31613 -0.31370 -0.30884 -0.00232 0.02333 0.02642 0.03552 0.07494 0.08461 0.09036 0.10546 0.11145 0.12811 0.13510 0.14407 0.14741 0.15511 0.15800 0.16560 0.16647 0.17572 0.17807 0.18566 0.18941 0.19576 0.20130 0.21100 0.21692 0.21987 0.22787 0.24218 0.25007 0.25436 0.25813 0.26194 0.27100 0.27492 0.28017 0.28721 0.29239 0.29559 0.31148 0.31547 0.31919 0.32798 0.34102 0.35059 0.37027 0.39198 0.40528 0.40838 0.42624 0.46675 0.47145 0.49129 0.49653 0.51033 0.52036 0.53218 0.53418 0.54891 0.55875 0.56383 0.57411 0.58870 0.60384 0.61719 0.62887 0.64251 0.64918 0.67117 0.68565 0.76218 0.94571 0.96127 0.96515 0.97224 0.98685 0.99992 1.00446 1.00587 1.02186 1.02782 1.04102 1.05045 1.05474 1.06486 1.07945 1.08986 1.10028 1.12567 1.13942 1.18027 1.23132 1.23590 1.24843 1.25840 1.28057 1.29009 1.30278 1.32525 1.33532 1.34126 1.35624 1.36277 1.37311 1.37922 1.39532 1.40394 1.41415 1.42069 1.42357 1.43902 1.44083 1.45873 1.47114 1.48807 1.49702 1.51377 1.53569 1.54577 1.55933 1.57986 1.62181 1.64272 1.66373 1.67768 1.72072 1.73416 1.76527 1.78043 1.78947 1.80813 1.95755 2.00930 2.03226 2.05164 2.06730 2.09661 2.16010 2.20855 2.22559 2.26929 2.27887 2.32600 2.34192 2.36291 2.39098 2.43305 2.45982 2.47658 2.60109 2.62833 2.67269 2.68752 2.69674 2.71828 2.73287 2.74043 2.76671 2.80234 3.07812 3.08482 3.09823 3.09956 3.12584 3.12882 3.14186 3.14573 3.15294 3.15627 3.16753 3.20825 3.23874 3.30942 3.33453 3.33781 3.35599 3.38783 3.51967 3.67449 3.69213 3.70863 3.75315 3.78282 3.79637 3.80585 3.82102 3.83027 3.84123 3.85174 3.86484 3.87948 3.90532 3.91172 3.92818 3.93380 3.94056 3.95311 3.97070 4.09719 4.21144 4.23100 4.35172 4.64559 4.65930 4.94044 5.01580 5.03134 5.05057 5.07846 5.08623 5.29771 5.34043 5.34699 5.40842 5.44251 5.46434 5.56461 5.64137 5.66728 5.69397 5.70252 5.75507 6.30444 6.32939 6.37976 6.40395 6.45056 6.48443 6.52678 6.62434 6.64985 14.54645 49.88231 49.88381 49.90823 49.92440 49.93966 49.96297 66.83400 66.84854 66.85416 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 B F F F O H H H H O H O H H H O H O H O H 0.957601 -0.478492 -0.468565 -0.464617 -0.773399 0.317763 0.418692 0.312902 0.382484 -0.734837 0.335394 -0.737815 0.314173 0.372614 0.404971 -0.686353 0.347437 -0.825130 0.409791 -0.722540 0.317926 -1.00000 -0.3079 0.5569 -2.3030 2.3893 -123.9240 -65.6758 -74.7141 -5.8649 3.6792 -1.2020 -35.8193 22.4288 13.3905 -5.8649 3.6792 -1.2020 -59.6859 -3.2650 -13.6184 24.8858 -29.4526 9.7414 19.0815 7.7883 -24.0558 12.6586 -2883.0462 -606.3620 -484.7319 -162.7998 -23.3974 6.3061 -8.1274 37.0768 -25.4677 -549.8669 -466.7034 -194.0289 14.3624 28.3395 -36.7528 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES05 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF27 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1425427 RMSD=3.575e-09 Dipole=0.3647356,0.5815076,0.6422238 Quadrupole=-7.716253,-1.7924463,9.5086993,20.7290858,-7.4609041,2.9219604 PG=C01 [X(B1F3H11O6)] 0 -1.257130949 0.2102434016 0.3002597486 0 -1.5013944753 -1.0577775824 -0.319736684 0 -0.2738135051 0.898645732 -0.4667807078 0 -2.4814376039 0.9530832793 0.2091362142 0 -0.789706633 0.0920381158 1.6485078768 0 -1.443656268 -0.3360463892 2.2134942994 0 2.3067617128 -0.7802580047 1.5575303147 0 -1.6332840265 3.0725885146 -2.0575700506 0 1.1374691546 -2.3878371845 0.5983255411 0 1.8491161475 -0.5699961518 -1.6498743124 0 1.1152532299 0.0152847248 -1.3999338656 0 3.5240246114 0.0847928705 0.4689711014 0 3.4597066493 1.0373773317 0.6096571255 0 1.5739634196 -1.4337675444 -1.2778019297 0 2.9937318 -0.089247123 -0.3413199016 0 -2.5042678172 3.0890909163 -1.6428477026 0 -2.483094735 2.3476667943 -1.0156040821 0 1.6147938301 -1.3095166733 2.005090852 0 0.7959825693 -0.7783014573 1.9150050677 0 0.7935953148 -2.7864917958 -0.2312182671 0 -0.0854596904 -2.3846349026 -0.31899316 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2571,.2102,.3003;-1.5014,-1.0578,-.3197;-.2738,.8986,-.4668;-2.4814,.9531,.2091;-.7897,.092,1.6485;-1.4437,-.336,2.2135;2.3068,-.7803,1.5575;-1.6333,3.0726,-2.0576;1.1375,-2.3878,.5983;1.8491,-.57,-1.6499;1.1153,.0153,-1.3999;3.524,.0848,.469;3.4597,1.0374,.6097;1.574,-1.4338,-1.2778;2.9937,-.0892,-.3413;-2.5043,3.0891,-1.6428;-2.4831,2.3477,-1.0156;1.6148,-1.3095,2.0051;.796,-.7783,1.915;.7936,-2.7865,-.2312;-.0855,-2.3846,-.319; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF27 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 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 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 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 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 296 A 286 A 286 448 296 46 46 647.8143090820 21 21 21 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) -0.0200828030 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.432459 0.000000 1.424487 2.314340 0.000000 1.434936 2.298641 2.309422 0.000000 1.431863 2.388004 2.321897 2.382256 0.000000 1.998422 2.634671 3.174409 2.599288 0.964425 0.000000 3.906809 4.254786 3.684552 5.267779 3.218275 3.833177 0.000000 3.727448 4.483011 3.017416 3.217083 4.830147 5.467791 6.590701 0.000000 3.545839 3.094430 3.731908 4.940618 3.311596 3.671624 2.207177 6.674362 0.000000 3.749742 3.637735 2.839621 4.952715 4.275629 5.081604 3.246705 5.055863 2.977480 0.000000 2.925213 3.027397 1.892249 4.050279 3.595519 4.441657 3.286210 4.163418 3.125465 0.971380 0.000000 4.785776 5.213671 3.995192 6.073468 4.472095 5.281886 1.847973 6.473652 3.438936 2.779132 3.049560 0.000000 4.798795 5.464977 3.888076 5.955226 4.475532 5.338685 2.351923 6.098749 4.138238 3.206733 3.252628 0.965063 0.000000 3.634301 3.243005 3.084183 4.935010 4.059348 4.743434 3.000529 5.585850 2.149565 0.979922 1.524823 3.026546 3.636631 0.000000 4.309426 4.598334 3.415922 5.600619 4.278631 5.126246 2.134258 5.861057 3.100349 1.803768 2.158766 0.983906 1.546212 2.168058 0.000000 3.690363 4.466866 3.340076 2.827171 4.770227 5.265723 6.954156 0.964821 6.948514 5.686908 4.754811 7.058746 6.697186 6.100941 6.482577 0.000000 2.793396 3.611789 2.698480 1.856032 3.879809 4.325486 6.272771 1.527541 6.175617 5.261474 4.305325 6.588630 6.298827 5.552271 6.032316 0.971387 0.000000 3.669342 3.896001 3.814835 5.012377 2.805910 3.216394 0.979410 6.801328 1.835648 3.736384 3.687660 2.819384 3.295277 3.285497 2.982645 7.044279 6.268355 0.000000 2.792830 3.217160 3.103147 4.080339 1.828366 2.302318 1.552497 6.042520 2.107336 3.723016 3.423526 3.205957 3.477937 3.350956 3.224267 6.205376 5.395600 0.980182 0.000000 3.669928 2.874590 3.843838 4.990408 3.784990 4.121480 3.084521 6.599555 0.982506 2.835412 3.052755 4.023653 4.736792 1.879940 3.482507 6.884117 6.140972 2.803016 2.939236 0.000000 2.913706 1.940470 3.291998 4.142462 3.240514 3.529151 3.437745 5.932933 1.528738 2.967616 2.893053 4.443798 5.014057 2.139427 3.840667 6.129021 5.350570 3.073777 2.889290 0.970531 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.102,-.6758,-.1777;.7526,-1.2745,1.0758;.8249,.7192,-.0973;2.5209,-.8318,-.3244;.3755,-1.2267,-1.2817;.5643,-2.1655,-1.3965;-2.6076,-.0209,-1.2135;3.4324,2.2095,.1941;-2.3108,-1.1597,.6537;-1.4529,1.6056,1.3481;-.5908,1.4348,.9342;-2.9148,1.7897,-1.0082;-2.3817,2.2798,-1.6462;-1.7672,.7053,1.5739;-2.4051,1.8284,-.1675;4.068,1.5139,-.013;3.5234,.7155,-.1105;-2.4174,-.9807,-1.17;-1.444,-1.0474,-1.2638;-2.0699,-1.1498,1.6062;-1.1169,-1.3328,1.5927; 1.1294574 0.5133707 0.4658221 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= 286 RedAO= T EigKep= 2.58D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 295 295 295 295 295 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.142542662857 -783.142542663 1 7.806406852317e+02 -3.167764429581e+03 9.561782043113e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT974S Wed Jun 28 09:14:40 2023 -24.64257 -24.64044 -24.63848 -19.12094 -19.11939 -19.11849 -19.11548 -19.11209 -19.10935 -6.85031 -1.19390 -1.15186 -1.14816 -1.01846 -1.00706 -1.00585 -1.00519 -0.99819 -0.98790 -0.57205 -0.53499 -0.53047 -0.52622 -0.52330 -0.51938 -0.51303 -0.49522 -0.48796 -0.43234 -0.42602 -0.41862 -0.40603 -0.40373 -0.39725 -0.39495 -0.38656 -0.38464 -0.37847 -0.36684 -0.35248 -0.32163 -0.31914 -0.31836 -0.31613 -0.31370 -0.30884 -0.00232 0.02333 0.02642 0.03552 0.07494 0.08461 0.09036 0.10546 0.11145 0.12811 0.13510 0.14407 0.14741 0.15511 0.15800 0.16560 0.16647 0.17572 0.17807 0.18566 0.18941 0.19576 0.20130 0.21100 0.21692 0.21987 0.22787 0.24218 0.25007 0.25436 0.25813 0.26194 0.27100 0.27492 0.28017 0.28721 0.29239 0.29559 0.31148 0.31547 0.31919 0.32798 0.34102 0.35059 0.37027 0.39198 0.40528 0.40838 0.42624 0.46675 0.47145 0.49129 0.49653 0.51033 0.52036 0.53218 0.53418 0.54891 0.55875 0.56383 0.57411 0.58870 0.60384 0.61719 0.62887 0.64251 0.64918 0.67117 0.68565 0.76218 0.94571 0.96127 0.96515 0.97224 0.98685 0.99992 1.00446 1.00587 1.02186 1.02782 1.04102 1.05045 1.05474 1.06486 1.07945 1.08986 1.10028 1.12567 1.13942 1.18027 1.23132 1.23590 1.24843 1.25840 1.28057 1.29009 1.30278 1.32525 1.33532 1.34126 1.35624 1.36277 1.37311 1.37922 1.39532 1.40394 1.41415 1.42069 1.42357 1.43902 1.44083 1.45873 1.47114 1.48807 1.49702 1.51377 1.53569 1.54577 1.55933 1.57986 1.62181 1.64272 1.66373 1.67768 1.72072 1.73416 1.76527 1.78043 1.78947 1.80813 1.95755 2.00930 2.03226 2.05164 2.06730 2.09661 2.16010 2.20855 2.22559 2.26929 2.27887 2.32600 2.34192 2.36291 2.39098 2.43305 2.45982 2.47658 2.60109 2.62833 2.67269 2.68752 2.69674 2.71828 2.73287 2.74043 2.76671 2.80234 3.07812 3.08482 3.09823 3.09956 3.12584 3.12882 3.14186 3.14573 3.15294 3.15627 3.16753 3.20825 3.23874 3.30942 3.33453 3.33781 3.35599 3.38783 3.51967 3.67449 3.69213 3.70863 3.75315 3.78282 3.79637 3.80585 3.82102 3.83027 3.84123 3.85174 3.86484 3.87948 3.90532 3.91172 3.92818 3.93380 3.94056 3.95311 3.97070 4.09719 4.21144 4.23100 4.35172 4.64559 4.65930 4.94044 5.01580 5.03134 5.05057 5.07846 5.08623 5.29771 5.34043 5.34699 5.40842 5.44251 5.46434 5.56461 5.64137 5.66728 5.69397 5.70252 5.75507 6.30444 6.32939 6.37976 6.40395 6.45056 6.48443 6.52678 6.62434 6.64985 14.54645 49.88231 49.88381 49.90823 49.92440 49.93966 49.96297 66.83400 66.84854 66.85416 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 B F F F O H H H H O H O H H H O H O H O H 0.957601 -0.478492 -0.468565 -0.464617 -0.773399 0.317763 0.418692 0.312902 0.382484 -0.734837 0.335394 -0.737815 0.314173 0.372614 0.404971 -0.686353 0.347437 -0.825130 0.409791 -0.722540 0.317926 -1.00000 -0.3079 0.5569 -2.3030 2.3893 -123.9240 -65.6758 -74.7141 -5.8649 3.6792 -1.2020 -35.8193 22.4288 13.3905 -5.8649 3.6792 -1.2020 -59.6859 -3.2650 -13.6184 24.8858 -29.4526 9.7414 19.0815 7.7883 -24.0558 12.6586 -2883.0462 -606.3620 -484.7319 -162.7998 -23.3974 6.3061 -8.1274 37.0768 -25.4677 -549.8669 -466.7034 -194.0289 14.3624 28.3395 -36.7528 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES05 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/CONF27 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1425427 RMSD=3.575e-09 Dipole=0.3647356,0.5815076,0.6422238 Quadrupole=-7.716253,-1.7924463,9.5086993,20.7290858,-7.4609041,2.9219604 PG=C01 [X(B1F3H11O6)] 0 -1.257130949 0.2102434016 0.3002597486 0 -1.5013944753 -1.0577775824 -0.319736684 0 -0.2738135051 0.898645732 -0.4667807078 0 -2.4814376039 0.9530832793 0.2091362142 0 -0.789706633 0.0920381158 1.6485078768 0 -1.443656268 -0.3360463892 2.2134942994 0 2.3067617128 -0.7802580047 1.5575303147 0 -1.6332840265 3.0725885146 -2.0575700506 0 1.1374691546 -2.3878371845 0.5983255411 0 1.8491161475 -0.5699961518 -1.6498743124 0 1.1152532299 0.0152847248 -1.3999338656 0 3.5240246114 0.0847928705 0.4689711014 0 3.4597066493 1.0373773317 0.6096571255 0 1.5739634196 -1.4337675444 -1.2778019297 0 2.9937318 -0.089247123 -0.3413199016 0 -2.5042678172 3.0890909163 -1.6428477026 0 -2.483094735 2.3476667943 -1.0156040821 0 1.6147938301 -1.3095166733 2.005090852 0 0.7959825693 -0.7783014573 1.9150050677 0 0.7935953148 -2.7864917958 -0.2312182671 0 -0.0854596904 -2.3846349026 -0.31899316 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2571,.2102,.3003;-1.5014,-1.0578,-.3197;-.2738,.8986,-.4668;-2.4814,.9531,.2091;-.7897,.092,1.6485;-1.4437,-.336,2.2135;2.3068,-.7803,1.5575;-1.6333,3.0726,-2.0576;1.1375,-2.3878,.5983;1.8491,-.57,-1.6499;1.1153,.0153,-1.3999;3.524,.0848,.469;3.4597,1.0374,.6097;1.574,-1.4338,-1.2778;2.9937,-.0892,-.3413;-2.5043,3.0891,-1.6428;-2.4831,2.3477,-1.0156;1.6148,-1.3095,2.0051;.796,-.7783,1.915;.7936,-2.7865,-.2312;-.0855,-2.3846,-.319; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF27 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 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 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 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 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 549 A 489 A 489 701 549 46 46 647.8143090820 21 21 21 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) -0.0200828030 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.432459 0.000000 1.424487 2.314340 0.000000 1.434936 2.298641 2.309422 0.000000 1.431863 2.388004 2.321897 2.382256 0.000000 1.998422 2.634671 3.174409 2.599288 0.964425 0.000000 3.906809 4.254786 3.684552 5.267779 3.218275 3.833177 0.000000 3.727448 4.483011 3.017416 3.217083 4.830147 5.467791 6.590701 0.000000 3.545839 3.094430 3.731908 4.940618 3.311596 3.671624 2.207177 6.674362 0.000000 3.749742 3.637735 2.839621 4.952715 4.275629 5.081604 3.246705 5.055863 2.977480 0.000000 2.925213 3.027397 1.892249 4.050279 3.595519 4.441657 3.286210 4.163418 3.125465 0.971380 0.000000 4.785776 5.213671 3.995192 6.073468 4.472095 5.281886 1.847973 6.473652 3.438936 2.779132 3.049560 0.000000 4.798795 5.464977 3.888076 5.955226 4.475532 5.338685 2.351923 6.098749 4.138238 3.206733 3.252628 0.965063 0.000000 3.634301 3.243005 3.084183 4.935010 4.059348 4.743434 3.000529 5.585850 2.149565 0.979922 1.524823 3.026546 3.636631 0.000000 4.309426 4.598334 3.415922 5.600619 4.278631 5.126246 2.134258 5.861057 3.100349 1.803768 2.158766 0.983906 1.546212 2.168058 0.000000 3.690363 4.466866 3.340076 2.827171 4.770227 5.265723 6.954156 0.964821 6.948514 5.686908 4.754811 7.058746 6.697186 6.100941 6.482577 0.000000 2.793396 3.611789 2.698480 1.856032 3.879809 4.325486 6.272771 1.527541 6.175617 5.261474 4.305325 6.588630 6.298827 5.552271 6.032316 0.971387 0.000000 3.669342 3.896001 3.814835 5.012377 2.805910 3.216394 0.979410 6.801328 1.835648 3.736384 3.687660 2.819384 3.295277 3.285497 2.982645 7.044279 6.268355 0.000000 2.792830 3.217160 3.103147 4.080339 1.828366 2.302318 1.552497 6.042520 2.107336 3.723016 3.423526 3.205957 3.477937 3.350956 3.224267 6.205376 5.395600 0.980182 0.000000 3.669928 2.874590 3.843838 4.990408 3.784990 4.121480 3.084521 6.599555 0.982506 2.835412 3.052755 4.023653 4.736792 1.879940 3.482507 6.884117 6.140972 2.803016 2.939236 0.000000 2.913706 1.940470 3.291998 4.142462 3.240514 3.529151 3.437745 5.932933 1.528738 2.967616 2.893053 4.443798 5.014057 2.139427 3.840667 6.129021 5.350570 3.073777 2.889290 0.970531 0.000000 BF3H11O6(1-) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.102,-.6758,-.1777;.7526,-1.2745,1.0758;.8249,.7192,-.0973;2.5209,-.8318,-.3244;.3755,-1.2267,-1.2817;.5643,-2.1655,-1.3965;-2.6076,-.0209,-1.2135;3.4324,2.2095,.1941;-2.3108,-1.1597,.6537;-1.4529,1.6056,1.3481;-.5908,1.4348,.9342;-2.9148,1.7897,-1.0082;-2.3817,2.2798,-1.6462;-1.7672,.7053,1.5739;-2.4051,1.8284,-.1675;4.068,1.5139,-.013;3.5234,.7155,-.1105;-2.4174,-.9807,-1.17;-1.444,-1.0474,-1.2638;-2.0699,-1.1498,1.6062;-1.1169,-1.3328,1.5927; 1.1294574 0.5133707 0.4658221 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= 489 RedAO= T EigKep= 6.01D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 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= 542 542 542 542 542 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.146786060406 -783.180021008282 -0.033234947877 -783.180189544944 -0.000168536662 -783.180346030770 -0.000156485826 -783.180355167060 -0.000009136290 -783.180356072602 -0.000000905542 -783.180356089177 -0.000000016575 -783.180356096907 -0.000000007730 -783.180356096926 -0.000000000020 -783.180356097 9 7.805268754021e+02 -3.168104162209e+03 9.565939333349e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414965178 LenY= 1414663228 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. PT1078.300S Wed Jun 28 09:16:55 2023 -24.64049 -24.63852 -24.63650 -19.12060 -19.11930 -19.11805 -19.11508 -19.11015 -19.10897 -6.84017 -1.19013 -1.14883 -1.14521 -1.01704 -1.00565 -1.00438 -1.00332 -0.99604 -0.98626 -0.56860 -0.53268 -0.52906 -0.52427 -0.52160 -0.51793 -0.51077 -0.49238 -0.48504 -0.43111 -0.42505 -0.41787 -0.40557 -0.40337 -0.39695 -0.39479 -0.38632 -0.38367 -0.37781 -0.36590 -0.35139 -0.32171 -0.31955 -0.31844 -0.31588 -0.31349 -0.30873 -0.00279 0.02273 0.02586 0.03459 0.07318 0.08260 0.08916 0.10237 0.10918 0.12611 0.13217 0.14160 0.14395 0.15058 0.15139 0.16216 0.16459 0.17294 0.17584 0.18067 0.18728 0.18920 0.20001 0.20614 0.21174 0.21580 0.22362 0.23382 0.24303 0.24644 0.25060 0.25696 0.26258 0.26644 0.27212 0.27707 0.27999 0.28532 0.29469 0.30080 0.30846 0.32018 0.32963 0.33625 0.35538 0.37537 0.38959 0.39395 0.40221 0.42091 0.42911 0.43738 0.45548 0.47513 0.48242 0.49473 0.50352 0.50713 0.51353 0.52677 0.53047 0.53975 0.55159 0.56147 0.57357 0.58152 0.58527 0.59156 0.60869 0.61848 0.62328 0.63445 0.64996 0.66511 0.66830 0.67769 0.69129 0.69942 0.70575 0.72505 0.74264 0.74910 0.75927 0.76798 0.77909 0.79573 0.80977 0.83022 0.83629 0.87102 0.87597 0.88577 0.89515 0.91063 0.92230 0.92715 0.93345 0.94017 0.95388 0.95850 0.97523 0.99022 0.99996 1.01178 1.01811 1.02205 1.02715 1.02786 1.03128 1.03877 1.04567 1.05715 1.06520 1.08018 1.09111 1.10287 1.12096 1.12532 1.13213 1.14197 1.15031 1.15922 1.16118 1.17573 1.19019 1.20762 1.21096 1.22823 1.22999 1.25208 1.25387 1.26106 1.27777 1.27942 1.28424 1.30914 1.32851 1.33424 1.33932 1.34852 1.35675 1.36447 1.38650 1.40383 1.41176 1.41921 1.42926 1.44084 1.44748 1.46584 1.47024 1.48651 1.50074 1.51264 1.52542 1.53781 1.54838 1.57162 1.58961 1.59333 1.60811 1.62080 1.63333 1.65432 1.67151 1.69587 1.70265 1.72562 1.74172 1.76290 1.76745 1.77222 1.82594 1.83083 1.88169 1.88265 1.92411 1.94187 1.98829 1.99573 2.03374 2.07287 2.07835 2.16067 2.18657 2.19314 2.21078 2.21895 2.24398 2.26610 2.29352 2.30657 2.32813 2.36916 2.48417 2.56920 2.57461 2.66195 2.67617 2.68986 2.71491 2.71671 2.75980 2.77322 2.78371 2.79942 2.80469 2.83421 2.85886 2.88664 2.91885 2.99222 3.03821 3.09555 3.10448 3.13656 3.16697 3.18063 3.19766 3.20806 3.22837 3.25632 3.26659 3.29737 3.32590 3.33521 3.35803 3.37138 3.38265 3.40488 3.42253 3.44056 3.46659 3.47011 3.48377 3.48787 3.50619 3.54079 3.56201 3.57552 3.58448 3.59256 3.63477 3.76281 3.79953 3.84301 3.88674 3.91256 3.93487 3.95417 3.96936 4.03824 4.05882 4.09405 4.11516 4.11653 4.14503 4.15647 4.19266 4.22884 4.23092 4.25644 4.31366 4.32592 4.34169 4.35972 4.41037 4.63151 4.65230 4.65445 4.67220 4.68132 4.70342 4.70628 4.71778 4.72465 4.73863 4.76034 4.77017 4.78648 4.82418 4.83099 4.85470 4.87244 4.88286 4.90208 4.90882 4.92169 4.93687 4.95597 4.97714 4.99678 5.01316 5.01676 5.02145 5.02727 5.03136 5.04645 5.06079 5.07616 5.11495 5.14709 5.15950 5.18728 5.19709 5.21000 5.23257 5.24470 5.25230 5.26298 5.28623 5.29132 5.29472 5.31039 5.33756 5.34508 5.34944 5.36219 5.38057 5.40590 5.42982 5.43375 5.44825 5.46342 5.46828 5.47431 5.52426 5.54655 5.59327 5.60015 5.60488 5.61791 5.63094 5.63685 5.65215 5.68463 5.70797 5.73491 5.75259 5.78348 5.81312 5.83071 5.85669 5.87859 5.90879 5.99499 6.08802 6.43306 6.47430 6.48456 6.54514 6.57309 6.58303 6.65142 6.66077 6.66540 6.68637 6.69780 6.70521 6.74855 6.77450 6.80417 6.85460 6.86657 6.93026 6.95001 6.95367 6.98355 6.98702 6.99453 7.02629 7.03584 7.07037 7.07497 7.08863 7.09904 7.12132 7.13866 7.15220 7.22566 7.31425 7.37373 7.38974 7.42325 7.45528 7.64595 8.05986 8.07227 14.32086 14.34081 14.35944 14.37338 14.37867 14.38114 14.38679 14.39312 14.39966 14.40339 14.40539 14.43791 14.44615 14.45128 14.46617 14.47301 14.49764 14.54743 14.64137 14.65919 14.68144 14.69569 14.71397 14.72121 14.98943 15.07133 15.08572 15.09687 15.09757 15.09876 16.00934 19.35567 19.35935 19.36760 19.37286 19.38287 19.40471 19.41768 19.44735 19.46298 19.50474 19.51640 19.56006 19.58173 19.62838 19.64616 50.01216 50.01624 50.05481 50.05879 50.06634 50.18079 66.98504 67.06328 67.06994 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 B F F F O H H H H O H O H H H O H O H O H 1.304323 -0.540305 -0.498912 -0.533471 -0.943989 0.287386 0.427929 0.309481 0.408277 -0.753173 0.336536 -0.759737 0.283253 0.382920 0.462577 -0.745484 0.401410 -0.886471 0.485380 -0.766605 0.338672 -1.00000 -0.4403 0.5721 -2.1990 2.3145 -120.7787 -65.2117 -74.0622 -5.6247 3.4074 -1.0981 -34.0945 21.4725 12.6221 -5.6247 3.4074 -1.0981 -57.7278 -3.0529 -12.5108 24.1388 -27.6312 9.2872 17.5281 7.6195 -23.2424 12.2269 -2806.7147 -605.2667 -481.5029 -152.1690 -22.5360 6.6954 -6.1334 34.1727 -25.4042 -540.1609 -460.0964 -191.7083 13.3884 27.3974 -36.0636 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES05 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF27water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1803561 RMSD=5.749e-09 Dipole=0.4041565,0.5344953,0.6165695 Quadrupole=-7.3151058,-1.7016134,9.0167192,19.7214189,-7.2130652,2.7362824 PG=C01[X(B1F3H11O6)] 0 -1.257130949 0.2102434016 0.3002597486 0 -1.5013944753 -1.0577775824 -0.319736684 0 -0.2738135051 0.898645732 -0.4667807078 0 -2.4814376039 0.9530832793 0.2091362142 0 -0.789706633 0.0920381158 1.6485078768 0 -1.443656268 -0.3360463892 2.2134942994 0 2.3067617128 -0.7802580047 1.5575303147 0 -1.6332840265 3.0725885146 -2.0575700506 0 1.1374691546 -2.3878371845 0.5983255411 0 1.8491161475 -0.5699961518 -1.6498743124 0 1.1152532299 0.0152847248 -1.3999338656 0 3.5240246114 0.0847928705 0.4689711014 0 3.4597066493 1.0373773317 0.6096571255 0 1.5739634196 -1.4337675444 -1.2778019297 0 2.9937318 -0.089247123 -0.3413199016 0 -2.5042678172 3.0890909163 -1.6428477026 0 -2.483094735 2.3476667943 -1.0156040821 0 1.6147938301 -1.3095166733 2.005090852 0 0.7959825693 -0.7783014573 1.9150050677 0 0.7935953148 -2.7864917958 -0.2312182671 0 -0.0854596904 -2.3846349026 -0.31899316