Gaussian 16 GINC-CIBELES2-037 LAMSABHI Optimization acidity/ CONF18 gas 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 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:-1.2344,.2171,-.0395;-1.2961,-1.1578,.2329;-.873,.394,-1.4054;-2.522,.7857,.125;-.2755,.8382,.8486;-.4644,1.7764,.938;.9523,-1.0833,2.2254;-.9821,3.1046,-1.0157;2.2992,-.2529,-1.0877;1.0858,-2.8734,-.217;1.4794,-2.2468,-.8581;2.5229,.6056,.4767;1.5822,.8474,.5487;.176,-2.5638,-.1479;2.5712,-.136,1.1037;-1.5128,3.4857,-.3129;-2.1654,2.7962,-.1484;1.7729,-1.58,2.1484;1.6122,-2.154,1.3715;1.9435,-.7733,-1.8393;1.0597,-.4089,-1.9577; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141429/Gau-6554.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141429/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF18 gas 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 8 9 9 10 10 10 11 12 12 15 16 18 20 2 3 4 5 17 6 13 18 16 12 20 11 14 19 20 13 15 18 17 19 21 1.4029 1.424 1.4172 1.447 2.0601 0.9612 1.8818 0.9623 0.9595 1.7985 0.981 0.9791 0.9635 1.8216 1.8301 0.9739 0.9723 1.9529 0.9635 0.9792 0.9633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 6 12 11 11 14 9 9 13 5 12 8 4 7 7 15 9 9 11 1 1 1 1 1 1 4 5 5 5 9 10 10 10 12 12 12 13 15 16 17 18 18 18 20 20 20 3 4 5 4 5 5 17 6 13 13 20 14 19 19 13 15 15 12 18 17 16 15 19 19 11 21 21 108.6106 109.3106 109.3095 106.9787 111.5463 111.0165 102.6439 110.231 123.9507 101.7745 164.759 102.7641 101.6569 94.7841 93.5944 101.7137 100.9328 164.5979 152.6959 102.4403 146.9601 90.5551 103.071 94.3644 96.2172 103.0686 97.9204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 10 10 10 10 11 19 11 19 20 18 20 18 1 1 1 1 -1 -1 -2 -2 166.0501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.4822 176.1524 183.1865 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2 3 5 2 2 3 3 4 4 1 1 6 20 20 12 12 11 11 14 14 14 14 19 19 9 15 9 13 12 12 8 1 1 1 1 1 1 1 1 1 4 5 5 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 15 15 16 4 4 4 5 5 5 5 5 5 17 13 13 12 12 20 20 18 18 18 18 20 20 20 20 13 13 15 15 18 18 17 17 17 17 6 13 6 13 6 13 16 12 12 13 15 11 21 7 15 7 15 9 21 9 21 5 5 18 18 7 19 4 175.027 -67.55 54.3648 -157.0594 82.257 82.8143 -37.8694 -36.3965 -157.0802 -2.3087 -76.8015 158.7147 -32.038 69.9142 -53.6259 46.0216 92.875 2.3738 -10.279 -100.7802 96.4161 -7.0044 0.942 -102.4785 79.8026 -22.8662 -74.6504 21.3917 -31.0185 72.1353 45.1883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 448 296 660.0739248153 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= 2.81D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 51 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00163 0.00331 0.00462 0.00554 0.00677 0.00900 0.01041 0.01069 0.01490 0.01579 0.02029 0.02962 0.02990 0.03863 0.04410 0.04615 0.05218 0.05649 0.05971 0.06184 0.06904 0.07027 0.07418 0.07988 0.08321 0.08890 0.09564 0.10396 0.10544 0.11702 0.13502 0.14477 0.15919 0.16233 0.18338 0.20337 0.21376 0.24700 0.25288 0.33309 0.37225 0.38923 0.41662 0.45100 0.49503 0.50497 0.52524 0.52832 0.53456 0.54967 0.55168 0.55371 0.55454 0.57190 0.60583 1.67714 -1.97665760e-07 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2.67760 2.74683 2.68880 2.71700 3.81842 1.82068 3.49603 1.82779 1.82599 3.48916 1.85572 1.85538 1.82833 3.59800 3.49346 1.84920 1.84301 3.67830 1.83008 1.84946 1.83284 1.88252 1.91659 1.91059 1.85502 1.93594 1.96105 1.75087 1.91367 2.05945 1.99213 2.85807 1.78677 1.75210 1.56994 1.66511 1.77997 1.79107 2.91729 2.74665 1.76876 2.46228 1.62046 1.77397 1.70943 1.74389 1.79821 1.66967 2.83552 2.74886 3.07452 3.12868 -3.05214 -1.02031 1.10017 -3.01908 0.94337 1.18878 -1.13196 -0.88479 3.07765 0.13667 -0.14825 -2.43392 -0.70852 1.10922 -0.96519 0.74943 1.69999 0.08097 -0.07312 -1.69214 1.57702 -0.22530 0.00392 -1.79839 0.80725 -1.00069 -1.04194 0.67557 -0.62249 1.16082 0.60720 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00002 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00000 0.00002 0.00003 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00007 -0.00003 0.00000 0.00011 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00002 -0.00002 -0.00002 0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00025 0.00018 0.00003 -0.00042 0.00000 0.00018 -0.00001 0.00000 0.00026 -0.00001 0.00004 0.00002 -0.00012 -0.00021 -0.00002 0.00001 0.00006 0.00001 0.00000 0.00000 0.00008 -0.00006 -0.00007 0.00000 0.00008 -0.00002 -0.00001 0.00004 0.00012 -0.00005 -0.00005 -0.00000 0.00025 0.00012 0.00012 0.00017 -0.00006 -0.00000 -0.00028 0.00002 0.00024 0.00001 -0.00006 -0.00016 -0.00023 0.00007 -0.00008 0.00025 -0.00015 -0.00002 0.00006 -0.00056 -0.00049 -0.00041 -0.00029 -0.00037 -0.00039 -0.00047 -0.00043 -0.00051 0.00132 0.00190 0.00177 -0.00003 -0.00004 0.00033 0.00020 -0.00036 -0.00037 -0.00035 -0.00036 0.00020 0.00013 0.00005 -0.00001 -0.00182 -0.00201 -0.00065 -0.00050 0.00081 0.00074 -0.00111 -0.00001 -0.00005 0.00003 0.00001 -0.00074 -0.00001 -0.00006 0.00003 -0.00001 0.00021 -0.00001 -0.00000 -0.00002 -0.00000 0.00002 0.00003 0.00003 -0.00010 0.00002 0.00000 0.00000 0.00003 -0.00002 -0.00004 0.00000 0.00006 -0.00004 -0.00008 -0.00004 0.00010 -0.00027 -0.00024 -0.00001 0.00021 -0.00018 0.00003 0.00007 0.00016 -0.00011 -0.00027 -0.00002 0.00057 0.00008 -0.00003 0.00028 0.00011 0.00000 0.00002 -0.00009 -0.00011 -0.00019 0.00021 0.00030 0.00033 0.00039 -0.00027 0.00007 -0.00032 0.00002 -0.00035 -0.00000 0.00019 -0.00019 0.00006 0.00031 0.00049 -0.00059 -0.00055 -0.00021 -0.00029 -0.00017 -0.00025 0.00022 0.00022 0.00041 0.00040 0.00017 0.00006 0.00005 0.00015 0.00008 0.00008 -0.00022 -0.00000 -0.00030 0.00021 0.00004 -0.00116 -0.00000 0.00013 0.00001 -0.00001 0.00046 -0.00002 0.00004 0.00000 -0.00013 -0.00020 0.00001 0.00004 -0.00004 0.00003 0.00000 0.00000 0.00011 -0.00007 -0.00011 0.00001 0.00014 -0.00006 -0.00010 -0.00000 0.00022 -0.00031 -0.00029 -0.00001 0.00046 -0.00006 0.00015 0.00024 0.00010 -0.00011 -0.00055 -0.00000 0.00081 0.00009 -0.00009 0.00012 -0.00012 0.00008 -0.00006 0.00016 -0.00026 -0.00021 0.00028 -0.00025 -0.00016 -0.00002 -0.00056 -0.00030 -0.00071 -0.00045 -0.00077 -0.00051 0.00151 0.00171 0.00183 0.00027 0.00045 -0.00026 -0.00034 -0.00058 -0.00066 -0.00053 -0.00061 0.00042 0.00035 0.00046 0.00039 -0.00164 -0.00195 -0.00060 -0.00035 0.00089 0.00082 -0.00133 2.67760 2.74653 2.68900 2.71705 3.81726 1.82068 3.49616 1.82780 1.82598 3.48963 1.85570 1.85542 1.82833 3.59787 3.49326 1.84921 1.84305 3.67826 1.83011 1.84946 1.83284 1.88263 1.91652 1.91047 1.85502 1.93608 1.96099 1.75077 1.91366 2.05967 1.99182 2.85778 1.78676 1.75256 1.56987 1.66526 1.78021 1.79117 2.91718 2.74610 1.76876 2.46309 1.62055 1.77388 1.70955 1.74377 1.79828 1.66961 2.83568 2.74860 3.07432 3.12896 -3.05239 -1.02047 1.10015 -3.01963 0.94307 1.18807 -1.13241 -0.88556 3.07714 0.13818 -0.14654 -2.43209 -0.70824 1.10967 -0.96545 0.74908 1.69942 0.08031 -0.07364 -1.69274 1.57744 -0.22495 0.00438 -1.79801 0.80560 -1.00264 -1.04253 0.67522 -0.62160 1.16165 0.60588 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000019 0.001781 0.000488 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.386138e-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 8 9 9 10 10 10 11 12 12 15 16 18 20 2 3 4 5 17 6 13 18 16 12 20 11 14 19 20 13 15 18 17 19 21 1.4169 1.4536 1.4228 1.4378 2.0206 0.9635 1.85 0.9672 0.9663 1.8464 0.982 0.9818 0.9675 1.904 1.8487 0.9786 0.9753 1.9465 0.9684 0.9787 0.9699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 6 12 11 11 14 9 9 13 5 12 8 4 7 7 15 9 9 11 1 1 1 1 1 1 4 5 5 5 9 10 10 10 12 12 12 13 15 16 17 18 18 18 20 20 20 3 4 5 4 5 5 17 6 13 13 20 14 19 19 13 15 15 12 18 17 16 15 19 19 11 21 21 107.8604 109.8128 109.4685 106.2845 110.9212 112.3597 100.3173 109.6451 117.9976 114.1407 163.7555 102.3745 100.388 89.9507 95.4036 101.9849 102.6207 167.1485 157.3715 101.3426 141.0781 92.8455 101.6409 97.9431 99.9174 103.0296 95.6651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 10 10 10 11 19 11 20 18 20 1 1 1 -1 -1 -2 162.4635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 157.4981 176.1572 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 6 20 20 12 12 11 11 14 14 14 14 19 19 9 15 9 13 12 12 1 1 1 1 1 1 1 1 1 4 5 5 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 15 15 4 4 4 5 5 5 5 5 5 17 13 13 12 12 20 20 18 18 18 18 20 20 20 20 13 13 15 15 18 18 17 17 17 6 13 6 13 6 13 16 12 12 13 15 11 21 7 15 7 15 9 21 9 21 5 5 18 18 7 19 -174.8746 -58.4597 63.0349 -172.9804 54.0509 68.1122 -64.8566 -50.6947 176.3366 7.8308 -8.4941 -139.4531 -40.5951 63.5537 -55.301 42.9389 97.4024 4.6394 -4.1893 -96.9523 90.3564 -12.9088 0.2248 -103.0404 46.2519 -57.3353 -59.6986 38.7073 -35.6658 66.5103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0215322572 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:-1.2344,.2171,-.0395;-1.2961,-1.1577,.2329;-.8731,.394,-1.4054;-2.522,.7857,.125;-.2755,.8382,.8486;-.4644,1.7764,.938;.9523,-1.0833,2.2254;-.9821,3.1046,-1.0157;2.2993,-.2529,-1.0877;1.0858,-2.8734,-.217;1.4794,-2.2468,-.8581;2.5229,.6056,.4767;1.5822,.8474,.5487;.176,-2.5638,-.1479;2.5712,-.136,1.1037;-1.5128,3.4857,-.3129;-2.1654,2.7962,-.1484;1.7729,-1.58,2.1484;1.6122,-2.154,1.3715;1.9435,-.7733,-1.8393;1.0597,-.4089,-1.9577; 0.000000 1.402883 0.000000 1.423957 2.295816 0.000000 1.417183 2.300305 2.283559 0.000000 1.447044 2.324772 2.373829 2.360778 0.000000 1.994925 3.130169 2.751302 2.424089 0.961174 0.000000 3.406221 3.005237 4.324038 4.469458 2.663673 3.441230 0.000000 3.058496 4.452523 2.740702 3.008241 3.018511 2.418463 5.637811 0.000000 3.715665 3.935669 3.253140 5.078768 3.401323 3.982341 3.671580 4.695262 0.000000 3.868561 2.969763 3.990627 5.149986 4.094463 5.035633 3.031175 6.375804 3.016255 0.000000 3.755723 3.174888 3.578736 5.116050 3.938233 4.815626 3.337621 5.892515 2.168093 0.979051 0.000000 3.812430 4.213560 3.888428 5.060373 2.832556 3.241497 2.894313 4.556014 1.798481 3.827602 3.317708 0.000000 2.945597 3.522120 3.170604 4.126517 1.881781 2.281038 2.633542 3.757411 2.098254 3.831106 3.400576 0.973917 0.000000 3.119991 2.071077 3.380888 4.309674 3.573579 4.519561 2.902977 5.850241 3.275907 0.963451 1.517756 3.992909 3.754861 0.000000 3.989264 4.093775 4.294166 5.267695 3.019580 3.591583 2.185493 5.255422 2.211348 3.383001 3.081655 0.972349 1.501060 3.632896 0.000000 3.291822 4.680399 3.340903 2.915491 3.144714 2.363393 5.778855 0.959515 5.395271 6.870221 6.489378 5.020456 4.157167 6.282973 5.639362 0.000000 2.744194 4.066285 3.003496 2.060114 2.898196 2.261341 5.514116 1.499077 5.487451 6.536009 6.262600 5.212414 4.281154 5.849111 5.709717 0.963464 0.000000 4.130387 3.642343 4.850514 5.304456 3.425357 4.211392 0.962291 6.288648 3.537060 2.782163 3.093531 2.852043 2.913365 2.964945 1.952936 6.520355 6.319545 0.000000 3.964351 3.278371 4.514450 5.223770 3.576321 4.466321 1.520210 6.331052 3.183401 1.821614 2.235512 3.040658 3.112279 2.130554 2.250296 6.664008 6.409760 0.979197 0.000000 3.784093 3.864865 3.079599 5.121528 3.840038 4.473524 4.195319 4.927089 0.980981 2.788914 1.830148 2.757046 2.908617 3.031628 3.076016 5.693432 5.699448 4.072102 3.510794 0.000000 3.055150 3.302904 2.164481 4.311953 3.348572 3.934824 4.238465 4.171434 1.522398 3.017383 2.182507 3.016040 2.851884 2.949560 3.425122 4.948772 4.893551 4.329003 3.799266 0.963332 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:1.0564,-.7555,-.0622;.0896,-1.7614,-.2097;1.0835,-.3479,1.3019;2.3355,-1.2876,-.3606;.7358,.3488,-.9406;1.5251,.8642,-1.1282;-1.6365,-.1316,-2.0525;3.0468,1.4524,.6572;-1.6109,1.4743,1.2492;-2.7333,-1.2363,.5484;-2.4887,-.5059,1.1527;-1.3279,2.2034,-.3703;-.5117,1.6948,-.5245;-1.89,-1.6754,.3928;-1.9592,1.7106,-.9218;3.6081,1.3236,-.1103;3.5509,.3723,-.2519;-2.5505,.1135,-1.8775;-2.7619,-.3869,-1.0628;-1.6518,.8706,2.0213;-.7665,.4916,2.0486; 1.1194044 0.5637456 0.5267078 -24.50738 -24.50692 -24.50603 -19.02049 -18.99858 -18.99663 -18.99648 -18.99298 -18.98563 -6.71530 -1.06339 -1.02034 -1.01616 -0.91299 -0.90223 -0.88892 -0.88764 -0.87557 -0.87022 -0.44062 -0.42657 -0.40874 -0.40542 -0.40330 -0.39841 -0.39213 -0.36685 -0.36209 -0.30833 -0.29850 -0.29086 -0.28364 -0.28078 -0.27911 -0.27186 -0.26955 -0.25232 -0.24795 -0.23435 -0.22337 -0.21344 -0.19899 -0.19561 -0.19303 -0.18673 -0.18331 0.10074 0.12808 0.13838 0.14168 0.19031 0.19641 0.20245 0.21585 0.22058 0.24054 0.24546 0.24948 0.25497 0.26160 0.26393 0.27512 0.28456 0.28532 0.29409 0.29649 0.30087 0.30706 0.30894 0.32958 0.33563 0.35018 0.35451 0.36248 0.36980 0.37688 0.38091 0.38415 0.38970 0.39638 0.40215 0.40618 0.40920 0.43334 0.43814 0.44320 0.46452 0.47203 0.47872 0.48299 0.49286 0.51418 0.51722 0.54233 0.55823 0.56931 0.58912 0.60457 0.61175 0.62367 0.63259 0.64198 0.64976 0.65920 0.67401 0.68050 0.69047 0.70108 0.70767 0.72663 0.75146 0.76384 0.76814 0.78226 0.79786 0.87642 1.06190 1.06906 1.07521 1.08938 1.09932 1.10386 1.11093 1.12225 1.13506 1.13926 1.14871 1.15766 1.16875 1.17115 1.19290 1.20386 1.22374 1.23983 1.25501 1.31271 1.33273 1.35369 1.38284 1.40310 1.40729 1.43181 1.43874 1.44393 1.46174 1.46733 1.48080 1.49075 1.49969 1.51194 1.52314 1.52752 1.53229 1.54649 1.55406 1.57164 1.57749 1.58707 1.58880 1.61401 1.62313 1.63322 1.64470 1.67099 1.68573 1.73426 1.75993 1.76510 1.82602 1.83142 1.85224 1.85516 1.88142 1.89350 1.91536 1.95242 2.11781 2.15508 2.16960 2.20393 2.22485 2.24137 2.26685 2.27359 2.30302 2.34764 2.37065 2.38636 2.45371 2.45686 2.48422 2.51827 2.56246 2.63415 2.70235 2.75299 2.76427 2.79755 2.80929 2.82655 2.86152 2.86754 2.89083 2.92269 3.19726 3.21151 3.22020 3.24475 3.24911 3.25251 3.26268 3.27194 3.27511 3.28308 3.28912 3.33152 3.36570 3.45626 3.46868 3.48481 3.49470 3.51227 3.67077 3.79270 3.80966 3.82954 3.85750 3.90914 3.92610 3.93603 3.94707 3.95495 3.97113 3.97870 3.99990 4.00907 4.01509 4.03389 4.04808 4.05226 4.07797 4.09269 4.10817 4.23889 4.37116 4.38028 4.49188 4.78487 4.80363 5.08528 5.13801 5.14668 5.17383 5.20229 5.20708 5.44205 5.47760 5.48720 5.52725 5.55918 5.60211 5.70595 5.71769 5.78831 5.79679 5.80593 5.84555 6.44108 6.45972 6.50021 6.52271 6.55252 6.59575 6.61194 6.71566 6.76308 14.69755 49.98325 50.02600 50.03730 50.04741 50.06324 50.07887 66.96601 66.98402 66.98563 1-A. 1.7548 -0.0169 0.0190 1.7549 -99.9715 -80.3725 -74.8703 0.1776 1.1465 0.7446 -14.9001 4.6989 10.2012 0.1776 1.1465 0.7446 0.9219 -24.5434 -4.6240 4.2725 -11.6141 12.3936 32.8400 -8.4209 4.2742 3.2350 -2085.6016 -701.3760 -559.4411 -169.3262 -6.5818 12.1314 13.1824 -5.3445 -15.7252 -474.9575 -437.9766 -192.3061 22.9320 22.8564 20.1112 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:-.993,.4227,.3358;-.793,-.8947,.8175;-.7981,.4051,-1.1045;-2.3437,.815,.5509;-.0577,1.3118,.9697;-.2618,2.2221,.7288;.8467,-1.5187,2.06;-1.3407,2.5104,-1.4762;2.2766,-.1077,-.9738;.9067,-2.8359,-.593;1.3405,-2.1344,-1.1257;2.619,.4786,.7432;1.7412,.8899,.877;.0672,-2.4216,-.3488;2.548,-.3472,1.2572;-1.795,3.1711,-.9369;-2.3513,2.61,-.377;1.7085,-1.9497,1.9755;1.604,-2.4368,1.1332;1.8477,-.4796,-1.7751;.9599,-.0901,-1.7487; 0.000000 1.416924 0.000000 1.453561 2.320314 0.000000 1.422849 2.323544 2.301568 0.000000 1.437776 2.330844 2.381717 2.376591 0.000000 1.981636 3.163011 2.636277 2.519094 0.963464 0.000000 3.182193 2.149823 4.052212 4.231099 3.165218 4.122426 0.000000 2.786151 4.141962 2.205595 2.826567 3.010782 2.471631 5.789867 0.000000 3.561832 3.640154 3.119903 4.952071 3.352718 3.843178 3.638556 4.493464 0.000000 3.884646 2.940583 3.697639 5.020265 4.536083 5.356893 2.962601 5.866339 3.076516 0.000000 3.757676 3.140818 3.320136 5.008311 4.268738 4.998577 3.281972 5.374544 2.237675 0.981826 0.000000 3.635370 3.678819 3.885394 4.977823 2.812494 3.367344 2.977286 4.973220 1.846386 3.962828 3.457719 0.000000 2.826143 3.100123 3.257196 4.098587 1.850020 2.410142 2.828599 4.202527 2.169562 4.091341 3.649364 0.978552 0.000000 3.111735 2.105150 3.051280 4.134919 3.961379 4.778429 2.687926 5.251451 3.259786 0.967509 1.518945 4.014432 3.907784 0.000000 3.739010 3.413992 4.164101 5.077196 3.102307 3.843850 2.216123 5.546029 2.260126 3.508690 3.214111 0.975277 1.525050 3.610617 0.000000 3.133120 4.540109 2.944859 2.840005 3.179644 2.454759 6.160666 0.966273 5.227741 6.595560 6.165627 5.436510 4.582432 5.923809 6.004453 0.000000 2.671562 4.017223 2.793413 2.020620 2.959660 2.395696 5.763002 1.496543 5.399957 6.349761 6.058000 5.522860 4.613029 5.582734 5.951342 0.968436 0.000000 3.951581 2.951520 4.616791 5.108158 3.842985 4.779131 0.967225 6.411231 3.523364 2.832976 3.128451 2.871297 3.044848 2.884265 1.946472 6.854102 6.542700 0.000000 3.944237 2.867629 4.342093 5.147575 4.103681 5.034890 1.508432 6.320951 3.211917 1.903979 2.294181 3.111628 3.339383 2.134957 2.296321 6.876516 6.587497 0.978690 0.000000 3.652397 3.723925 2.869311 4.965320 3.791241 4.244853 4.097485 4.381252 0.982004 2.799134 1.848657 2.802681 2.986674 2.995995 3.114882 5.224882 5.397454 4.030834 3.513962 0.000000 2.902057 3.210217 1.936683 4.125644 3.223396 3.602318 4.069328 3.482729 1.527907 2.979588 2.170765 3.047269 2.909446 2.862238 3.409296 4.345517 4.487340 4.229437 3.771846 0.969897 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:.9916,-.6595,-.0076;-.1654,-1.4536,.1881;1.0518,.3139,1.0702;2.1571,-1.466,.1177;.9136,-.0059,-1.2859;1.7445,.4457,-1.47;-1.9006,-1.44,-1.081;2.9947,1.2029,.5231;-1.4141,1.9647,.1067;-2.5179,-.4598,1.6457;-2.2274,.4746,1.5645;-1.4647,1.4467,-1.6649;-.5933,1.0016,-1.6557;-1.6858,-.9445,1.5521;-2.0874,.6966,-1.6389;3.7031,.9093,-.0647;3.5932,-.0523,-.0299;-2.7824,-1.0441,-1.1137;-2.9449,-.8455,-.1693;-1.28,1.986,1.0792;-.4023,1.5877,1.1877; 1.1973089 0.5730458 0.5478259 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= 3.01D-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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 6.90372863e-01 -6.65895404e-03 7.47659779e-03 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 0.000466626 0.000520695 0.003397394 0.002645167 -0.009070916 0.000843764 0.005355951 0.001240130 -0.007311301 -0.006497164 0.006048255 0.000935310 0.005389437 0.000200153 0.001901666 -0.001224214 0.001900635 0.000552196 -0.003556987 0.002271986 0.000518891 0.002641713 -0.001705657 -0.003799148 0.001553522 0.002077238 0.000603091 0.002692926 -0.002081786 0.001860939 0.001139408 0.000343223 -0.002732137 0.002879405 0.000520135 -0.002050372 -0.004741856 0.000867828 0.000808148 -0.005986094 0.001894318 0.000217821 0.001147206 -0.001466819 0.002878921 0.001059269 0.003944443 0.002358040 -0.004320116 -0.005045238 0.001085738 0.003234338 0.000758586 0.001291577 -0.000395089 -0.002698708 -0.001551750 0.001956793 -0.003037087 -0.000599764 -0.005440243 0.002518586 -0.001209020 0.009070916 0.003100691 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.052020664663 -783.052021421557 -0.000000756894 -783.052021423696 -0.000000002139 -783.052021431166 -0.000000007470 -783.052021431702 -0.000000000536 -783.052021431724 -0.000000000022 -783.052021432 6 7.806839284217e+02 -3.209275337484e+03 9.770147971583e+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) PT17194.200S Wed Jun 28 09:10:57 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 0.974715 -0.463837 -0.476407 -0.442510 -0.845354 0.277038 0.286900 0.261704 0.389558 -0.696629 0.389232 -0.712613 0.364395 0.288215 0.339382 -0.526415 0.275634 -0.668187 0.391442 -0.687650 0.281386 -1.00000 -24.52122 -24.51686 -24.51340 -19.01093 -18.99806 -18.99542 -18.99079 -18.99047 -18.98588 -6.72779 -1.06985 -1.03017 -1.02300 -0.90123 -0.89630 -0.88414 -0.88364 -0.87640 -0.86627 -0.44794 -0.41453 -0.40944 -0.40131 -0.40074 -0.39559 -0.38981 -0.37104 -0.36937 -0.31030 -0.30599 -0.29490 -0.28793 -0.27951 -0.27406 -0.27218 -0.26898 -0.25769 -0.25006 -0.24365 -0.22812 -0.20532 -0.19663 -0.19210 -0.19140 -0.18684 -0.17883 0.10367 0.12794 0.13877 0.13978 0.19483 0.19906 0.20556 0.21684 0.23295 0.24278 0.24748 0.25035 0.26041 0.26781 0.27031 0.27681 0.28697 0.29375 0.29496 0.29840 0.30119 0.30889 0.31737 0.32893 0.33906 0.34614 0.35404 0.36089 0.36407 0.37127 0.37904 0.37933 0.38506 0.38856 0.39791 0.40174 0.41052 0.42764 0.43525 0.43737 0.45725 0.46278 0.47302 0.48028 0.49786 0.51473 0.52587 0.53743 0.54131 0.57870 0.60182 0.60921 0.61217 0.61906 0.63619 0.63845 0.65784 0.66538 0.67060 0.67596 0.69761 0.69852 0.70856 0.73790 0.75243 0.75380 0.76490 0.78231 0.78775 0.86201 1.06597 1.07494 1.07968 1.08359 1.10356 1.10925 1.11880 1.12114 1.12935 1.14316 1.15308 1.16578 1.16765 1.17233 1.18471 1.19783 1.22826 1.23512 1.24313 1.31450 1.35101 1.36024 1.36747 1.40190 1.40914 1.42324 1.43485 1.45868 1.47007 1.47071 1.48234 1.48718 1.50163 1.51457 1.51663 1.52863 1.53422 1.54591 1.55582 1.57094 1.58936 1.59479 1.60898 1.61556 1.62422 1.65121 1.65351 1.68168 1.68859 1.72463 1.75314 1.79495 1.83639 1.84563 1.86331 1.88332 1.89549 1.90631 1.93130 1.95101 2.11010 2.14941 2.17460 2.19116 2.21832 2.24662 2.27321 2.29260 2.32623 2.36467 2.38316 2.38907 2.43528 2.43934 2.46216 2.51348 2.53603 2.63407 2.69652 2.74515 2.77367 2.78762 2.81013 2.81606 2.85715 2.87469 2.90124 2.93884 3.20174 3.21502 3.23157 3.24595 3.24812 3.25176 3.26544 3.27340 3.28159 3.28506 3.29070 3.32776 3.37958 3.46385 3.46793 3.48854 3.49761 3.50360 3.66114 3.78819 3.80764 3.83751 3.85061 3.89333 3.91794 3.93539 3.93963 3.94025 3.96838 3.97885 3.99845 4.00683 4.01184 4.03053 4.03589 4.05016 4.05990 4.07655 4.09783 4.21593 4.33667 4.35349 4.47187 4.76757 4.79198 5.09814 5.14414 5.15201 5.17761 5.18688 5.20825 5.43524 5.47317 5.50738 5.52451 5.55125 5.60293 5.68970 5.70604 5.76472 5.77849 5.79671 5.84996 6.44653 6.48236 6.50591 6.52771 6.56380 6.60206 6.63467 6.73271 6.75868 14.66545 49.99366 50.02575 50.03611 50.04570 50.06244 50.07874 66.96747 66.97017 66.98570 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 0.916373 -0.444511 -0.506057 -0.434426 -0.747739 0.255951 0.277819 0.270112 0.378675 -0.653342 0.377629 -0.719913 0.359948 0.269940 0.350352 -0.531324 0.269543 -0.631818 0.346045 -0.685613 0.282357 -1.00000 6.79768119e-01 -3.06201883e-01 3.77583800e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7278 -0.7783 0.0960 1.8974 -100.3798 -78.4927 -76.2581 -0.2944 0.0636 0.6084 -15.3363 6.5508 8.7854 -0.2944 0.0636 0.6084 -13.4311 -21.7828 5.8445 10.9530 -8.1404 1.6962 31.6062 -10.0499 2.9846 3.5488 -2108.6371 -621.8948 -545.0362 -175.9394 11.4459 37.7957 -8.0952 9.4337 13.1191 -440.5029 -431.7877 -205.0533 3.0199 -0.8068 6.7742 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.0520214 8.494E-9 2.684E-5 -2.328475,-3.6536683,5.9821433,7.9999995,-1.2568509,2.3650414 C01 [X(B1F3H11O6)] -0.6694628 0.3255509 0.0557326 -0.000002512 -0.000023426 -0.000030897 0.000013790 -0.000009648 0.000001951 -0.000004349 0.000003625 0.000006752 -0.000038427 0.000027654 0.000008214 -0.000003042 0.000004675 -0.000010609 0.000027564 0.000002982 -0.000009922 -0.000033255 0.000009758 -0.000004630 0.000002100 0.000001177 -0.000005113 0.000023942 -0.000009098 0.000009652 0.000020683 0.000023091 0.000022956 -0.000005821 -0.000012287 -0.000026460 -0.000002454 0.000017578 -0.000083215 -0.000029460 0.000017465 0.000089359 -0.000002647 -0.000001447 0.000010184 0.000015768 -0.000031887 0.000042938 -0.000036133 0.000044952 -0.000006226 0.000063010 -0.000062758 -0.000003291 0.000041494 0.000024878 0.000001093 -0.000031164 -0.000033165 -0.000015621 -0.000012663 0.000005479 0.000003126 -0.000006423 0.000000403 -0.000000242 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:-.993,.4227,.3358;-.793,-.8947,.8175;-.7981,.4051,-1.1045;-2.3437,.815,.5509;-.0577,1.3118,.9697;-.2618,2.2221,.7288;.8467,-1.5187,2.06;-1.3407,2.5104,-1.4762;2.2766,-.1077,-.9738;.9067,-2.8359,-.593;1.3405,-2.1344,-1.1257;2.619,.4786,.7432;1.7412,.8899,.877;.0672,-2.4216,-.3488;2.548,-.3472,1.2572;-1.795,3.1711,-.9369;-2.3513,2.61,-.377;1.7085,-1.9497,1.9755;1.604,-2.4368,1.1331;1.8477,-.4796,-1.7751;.9599,-.0901,-1.7487; Gaussian 16 GINC-CIBELES2-037 LAMSABHI Optimization acidity/ CONF18 gas 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:-.993,.4227,.3358;-.793,-.8947,.8175;-.7981,.4051,-1.1045;-2.3437,.815,.5509;-.0577,1.3118,.9697;-.2618,2.2221,.7288;.8467,-1.5187,2.06;-1.3407,2.5104,-1.4762;2.2766,-.1077,-.9738;.9067,-2.8359,-.593;1.3405,-2.1344,-1.1257;2.619,.4786,.7432;1.7412,.8899,.877;.0672,-2.4216,-.3488;2.548,-.3472,1.2572;-1.795,3.1711,-.9369;-2.3513,2.61,-.377;1.7085,-1.9497,1.9755;1.604,-2.4368,1.1332;1.8477,-.4796,-1.7751;.9599,-.0901,-1.7487; Optimization acidity/ CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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/gas/CONF18/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 8 9 9 10 10 10 11 12 12 15 16 18 20 2 3 4 5 17 6 13 18 16 12 20 11 14 19 20 13 15 18 17 19 21 1.4169 1.4536 1.4228 1.4378 2.0206 0.9635 1.85 0.9672 0.9663 1.8464 0.982 0.9818 0.9675 1.904 1.8487 0.9786 0.9753 1.9465 0.9684 0.9787 0.9699 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 6 12 11 11 14 9 9 13 5 12 8 4 7 7 15 9 9 11 1 1 1 1 1 1 4 5 5 5 9 10 10 10 12 12 12 13 15 16 17 18 18 18 20 20 20 3 4 5 4 5 5 17 6 13 13 20 14 19 19 13 15 15 12 18 17 16 15 19 19 11 21 21 107.8604 109.8128 109.4685 106.2845 110.9212 112.3597 100.3173 109.6451 117.9976 114.1407 163.7555 102.3745 100.388 89.9507 95.4036 101.9849 102.6207 167.1485 157.3715 101.3426 141.0781 92.8455 101.6409 97.9431 99.9174 103.0296 95.6651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 10 10 10 10 11 19 11 19 20 18 20 18 1 1 1 1 -1 -1 -2 -2 162.4635 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 157.4981 176.1572 179.2602 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2 3 5 2 2 3 3 4 4 1 1 6 20 20 12 12 11 11 14 14 14 14 19 19 9 15 9 13 12 12 8 1 1 1 1 1 1 1 1 1 4 5 5 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 15 15 16 4 4 4 5 5 5 5 5 5 17 13 13 12 12 20 20 18 18 18 18 20 20 20 20 13 13 15 15 18 18 17 17 17 17 6 13 6 13 6 13 16 12 12 13 15 11 21 7 15 7 15 9 21 9 21 5 5 18 18 7 19 4 -174.8746 -58.4597 63.0349 -172.9804 54.0509 68.1122 -64.8566 -50.6947 176.3366 7.8308 -8.4941 -139.4531 -40.5951 63.5537 -55.301 42.9389 97.4024 4.6394 -4.1893 -96.9523 90.3564 -12.9088 0.2248 -103.0404 46.2519 -57.3353 -59.6986 38.7073 -35.6658 66.5103 34.7901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00027 0.00064 0.00105 0.00194 0.00284 0.00334 0.00435 0.00498 0.00517 0.00719 0.00776 0.00891 0.01018 0.01262 0.01361 0.01467 0.01553 0.01651 0.01828 0.02018 0.02248 0.02502 0.02595 0.03014 0.03683 0.04196 0.04849 0.05890 0.06687 0.07305 0.08075 0.08570 0.09351 0.09917 0.11390 0.12795 0.16350 0.17192 0.18341 0.19130 0.23650 0.27643 0.28969 0.30786 0.38752 0.44863 0.45394 0.46471 0.47628 0.49082 0.50394 0.51564 0.51868 0.51923 0.52685 0.52928 1.24277 Angle between quadratic step and forces= 70.91 degrees. 1 2 3 0.00353754 0.00004887 0.00000000 0.00002644 0.00000036 0.00000036 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2.67760 2.74683 2.68880 2.71700 3.81842 1.82068 3.49603 1.82779 1.82599 3.48916 1.85572 1.85538 1.82833 3.59800 3.49346 1.84920 1.84301 3.67830 1.83008 1.84946 1.83284 1.88252 1.91659 1.91059 1.85502 1.93594 1.96105 1.75087 1.91367 2.05945 1.99213 2.85807 1.78677 1.75210 1.56994 1.66511 1.77997 1.79107 2.91729 2.74665 1.76876 2.46228 1.62046 1.77397 1.70943 1.74389 1.79821 1.66967 2.83552 2.74886 3.07452 3.12868 -3.05214 -1.02031 1.10017 -3.01908 0.94337 1.18878 -1.13196 -0.88479 3.07765 0.13667 -0.14825 -2.43392 -0.70852 1.10922 -0.96519 0.74943 1.69999 0.08097 -0.07312 -1.69214 1.57702 -0.22530 0.00392 -1.79839 0.80725 -1.00069 -1.04194 0.67557 -0.62249 1.16082 0.60720 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00002 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00000 0.00002 0.00003 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00007 -0.00003 0.00000 0.00011 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00002 -0.00002 -0.00002 0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 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 -0.00001 -0.00079 0.00067 0.00008 -0.01759 -0.00002 -0.00104 0.00006 -0.00024 -0.00018 0.00003 0.00000 0.00001 -0.00150 0.00021 0.00009 0.00008 -0.00026 0.00032 0.00011 0.00002 0.00028 -0.00014 -0.00008 -0.00001 0.00033 -0.00036 -0.00104 0.00039 0.00151 -0.00016 0.00033 0.00008 0.00114 0.00007 0.00072 0.00034 -0.00000 -0.00085 -0.00170 -0.00002 0.01432 0.00041 -0.00015 0.00063 -0.00021 0.00016 -0.00037 -0.00055 -0.00006 -0.00106 0.00071 -0.00007 0.00018 0.00037 -0.00094 -0.00260 -0.00144 -0.00310 -0.00142 -0.00308 -0.00346 0.02077 0.01874 0.00142 0.00164 -0.00083 -0.00124 -0.00029 -0.00070 -0.00032 -0.00072 0.00035 0.00026 0.00027 0.00018 -0.01787 -0.01841 -0.00102 -0.00017 0.00108 0.00104 0.00529 -0.00001 -0.00079 0.00067 0.00008 -0.01759 -0.00002 -0.00104 0.00006 -0.00024 -0.00018 0.00003 0.00000 0.00001 -0.00150 0.00021 0.00009 0.00008 -0.00026 0.00032 0.00011 0.00002 0.00028 -0.00014 -0.00008 -0.00001 0.00033 -0.00036 -0.00104 0.00039 0.00151 -0.00016 0.00033 0.00008 0.00115 0.00007 0.00072 0.00034 -0.00000 -0.00085 -0.00170 -0.00002 0.01432 0.00041 -0.00015 0.00064 -0.00021 0.00016 -0.00037 -0.00055 -0.00006 -0.00106 0.00071 -0.00007 0.00018 0.00037 -0.00094 -0.00260 -0.00144 -0.00310 -0.00142 -0.00308 -0.00346 0.02077 0.01874 0.00142 0.00164 -0.00083 -0.00124 -0.00029 -0.00070 -0.00032 -0.00072 0.00035 0.00026 0.00027 0.00018 -0.01787 -0.01841 -0.00102 -0.00017 0.00108 0.00104 0.00529 2.67759 2.74604 2.68947 2.71708 3.80082 1.82066 3.49499 1.82785 1.82576 3.48899 1.85575 1.85539 1.82834 3.59650 3.49367 1.84929 1.84309 3.67804 1.83040 1.84956 1.83286 1.88280 1.91645 1.91051 1.85501 1.93627 1.96069 1.74983 1.91406 2.06095 1.99197 2.85840 1.78685 1.75325 1.57001 1.66583 1.78031 1.79107 2.91645 2.74496 1.76874 2.47660 1.62087 1.77382 1.71006 1.74367 1.79837 1.66930 2.83497 2.74880 3.07346 3.12939 -3.05221 -1.02014 1.10054 -3.02002 0.94076 1.18734 -1.13506 -0.88621 3.07457 0.13322 -0.12748 -2.41517 -0.70710 1.11086 -0.96602 0.74818 1.69970 0.08028 -0.07343 -1.69286 1.57737 -0.22504 0.00419 -1.79822 0.78938 -1.01910 -1.04296 0.67540 -0.62141 1.16187 0.61249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000019 0.015584 0.003534 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.275363e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 668.5467462720 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) -0.0221557998 0.000000 1.416924 0.000000 1.453561 2.320314 0.000000 1.422849 2.323544 2.301568 0.000000 1.437776 2.330844 2.381717 2.376591 0.000000 1.981636 3.163011 2.636277 2.519094 0.963464 0.000000 3.182193 2.149823 4.052212 4.231099 3.165218 4.122426 0.000000 2.786151 4.141962 2.205595 2.826567 3.010782 2.471631 5.789867 0.000000 3.561832 3.640154 3.119903 4.952071 3.352718 3.843178 3.638556 4.493464 0.000000 3.884646 2.940583 3.697639 5.020265 4.536083 5.356893 2.962601 5.866339 3.076516 0.000000 3.757676 3.140818 3.320136 5.008311 4.268738 4.998577 3.281972 5.374544 2.237675 0.981826 0.000000 3.635370 3.678819 3.885394 4.977823 2.812494 3.367344 2.977286 4.973220 1.846386 3.962828 3.457719 0.000000 2.826143 3.100123 3.257196 4.098587 1.850020 2.410142 2.828599 4.202527 2.169562 4.091341 3.649364 0.978552 0.000000 3.111735 2.105150 3.051280 4.134919 3.961379 4.778429 2.687926 5.251451 3.259786 0.967509 1.518945 4.014432 3.907784 0.000000 3.739010 3.413992 4.164101 5.077196 3.102307 3.843850 2.216123 5.546029 2.260126 3.508690 3.214111 0.975277 1.525050 3.610617 0.000000 3.133120 4.540109 2.944859 2.840005 3.179644 2.454759 6.160666 0.966273 5.227741 6.595560 6.165627 5.436510 4.582432 5.923809 6.004453 0.000000 2.671562 4.017223 2.793413 2.020620 2.959660 2.395696 5.763002 1.496543 5.399957 6.349761 6.058000 5.522860 4.613029 5.582734 5.951342 0.968436 0.000000 3.951581 2.951520 4.616791 5.108158 3.842985 4.779131 0.967225 6.411231 3.523364 2.832976 3.128451 2.871297 3.044848 2.884265 1.946472 6.854102 6.542700 0.000000 3.944237 2.867629 4.342093 5.147575 4.103681 5.034890 1.508432 6.320951 3.211917 1.903979 2.294181 3.111628 3.339383 2.134957 2.296321 6.876516 6.587497 0.978690 0.000000 3.652397 3.723925 2.869311 4.965320 3.791241 4.244853 4.097485 4.381252 0.982004 2.799134 1.848657 2.802681 2.986674 2.995995 3.114882 5.224882 5.397454 4.030834 3.513962 0.000000 2.902057 3.210217 1.936683 4.125644 3.223396 3.602318 4.069328 3.482729 1.527907 2.979588 2.170765 3.047269 2.909446 2.862238 3.409296 4.345517 4.487340 4.229437 3.771846 0.969897 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:.9916,-.6595,-.0076;-.1654,-1.4536,.1881;1.0518,.3139,1.0702;2.1571,-1.466,.1177;.9136,-.0059,-1.2859;1.7445,.4457,-1.47;-1.9006,-1.44,-1.081;2.9947,1.2029,.5231;-1.4141,1.9647,.1067;-2.5179,-.4598,1.6457;-2.2274,.4746,1.5645;-1.4647,1.4467,-1.6649;-.5933,1.0016,-1.6557;-1.6858,-.9445,1.5521;-2.0874,.6966,-1.6389;3.7031,.9093,-.0647;3.5932,-.0523,-.0299;-2.7824,-1.0441,-1.1137;-2.9449,-.8455,-.1693;-1.28,1.986,1.0792;-.4023,1.5877,1.1877; 1.1973089 0.5730458 0.5478259 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= 3.01D-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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.052021431722 -783.052021432 1 7.806839312420e+02 -3.209275354052e+03 9.770148109062e+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 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= 3.37D+01 1.09D+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= 2.93D+00 2.62D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 3.10D-02 1.82D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.53D-04 1.63D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 2.28D-07 8.71D-05. 47 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 3.16D-10 2.13D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 2.88D-13 8.56D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 3.69D-16 6.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 371 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.019 1.876 66.308 0.352 -0.037 66.421 84.237 0.629 80.743 -0.306 0.222 79.083 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2943.900S Wed Jun 28 09:17:06 2023 -24.52122 -24.51686 -24.51340 -19.01093 -18.99806 -18.99542 -18.99079 -18.99047 -18.98588 -6.72779 -1.06985 -1.03017 -1.02300 -0.90123 -0.89630 -0.88414 -0.88364 -0.87640 -0.86627 -0.44794 -0.41453 -0.40944 -0.40131 -0.40074 -0.39559 -0.38981 -0.37104 -0.36937 -0.31030 -0.30599 -0.29490 -0.28793 -0.27951 -0.27406 -0.27218 -0.26898 -0.25769 -0.25006 -0.24365 -0.22812 -0.20532 -0.19663 -0.19210 -0.19140 -0.18684 -0.17883 0.10367 0.12794 0.13877 0.13978 0.19483 0.19906 0.20556 0.21684 0.23295 0.24278 0.24748 0.25035 0.26041 0.26781 0.27031 0.27681 0.28697 0.29375 0.29496 0.29840 0.30119 0.30889 0.31737 0.32893 0.33906 0.34614 0.35404 0.36089 0.36407 0.37127 0.37904 0.37933 0.38506 0.38856 0.39791 0.40174 0.41052 0.42764 0.43525 0.43737 0.45725 0.46278 0.47302 0.48028 0.49786 0.51473 0.52587 0.53743 0.54131 0.57870 0.60182 0.60921 0.61217 0.61906 0.63619 0.63845 0.65784 0.66538 0.67060 0.67596 0.69761 0.69852 0.70856 0.73790 0.75243 0.75380 0.76490 0.78231 0.78775 0.86201 1.06597 1.07494 1.07968 1.08359 1.10356 1.10925 1.11880 1.12114 1.12935 1.14316 1.15308 1.16578 1.16765 1.17233 1.18471 1.19783 1.22826 1.23512 1.24313 1.31450 1.35101 1.36024 1.36747 1.40190 1.40914 1.42324 1.43485 1.45868 1.47007 1.47071 1.48234 1.48718 1.50163 1.51457 1.51663 1.52863 1.53422 1.54591 1.55582 1.57094 1.58936 1.59479 1.60898 1.61556 1.62422 1.65121 1.65351 1.68168 1.68859 1.72463 1.75314 1.79495 1.83639 1.84563 1.86331 1.88332 1.89549 1.90631 1.93130 1.95101 2.11010 2.14941 2.17460 2.19116 2.21832 2.24662 2.27321 2.29260 2.32623 2.36467 2.38316 2.38907 2.43528 2.43934 2.46216 2.51348 2.53603 2.63407 2.69652 2.74515 2.77367 2.78762 2.81013 2.81606 2.85715 2.87469 2.90124 2.93884 3.20174 3.21502 3.23157 3.24595 3.24812 3.25176 3.26544 3.27340 3.28159 3.28506 3.29070 3.32776 3.37958 3.46385 3.46793 3.48854 3.49761 3.50360 3.66114 3.78819 3.80764 3.83751 3.85061 3.89333 3.91794 3.93539 3.93963 3.94025 3.96838 3.97885 3.99845 4.00683 4.01184 4.03053 4.03589 4.05016 4.05990 4.07655 4.09783 4.21593 4.33667 4.35349 4.47187 4.76757 4.79198 5.09814 5.14414 5.15201 5.17761 5.18688 5.20825 5.43524 5.47317 5.50738 5.52451 5.55125 5.60293 5.68970 5.70604 5.76472 5.77849 5.79671 5.84996 6.44653 6.48236 6.50591 6.52771 6.56380 6.60206 6.63467 6.73271 6.75868 14.66545 49.99366 50.02575 50.03611 50.04570 50.06244 50.07874 66.96747 66.97017 66.98570 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 0.916372 -0.444511 -0.506057 -0.434426 -0.747739 0.255951 0.277819 0.270112 0.378675 -0.653342 0.377629 -0.719913 0.359948 0.269940 0.350352 -0.531324 0.269543 -0.631818 0.346045 -0.685613 0.282357 -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 0.916372 -0.444511 -0.506057 -0.434426 -0.491787 -0.005773 -0.009613 0.008331 -0.007954 -0.024581 -1.00000 6.79768148e-01 -3.06201230e-01 3.77577047e-02 7.40189604e+01 1.87593090e+00 6.63079815e+01 3.51822391e-01 -3.70633553e-02 6.64210053e+01 -3.0376 -0.0011 -0.0005 0.0008 4.7075 8.9457 32.9865 46.6616 62.8972 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.9838 46.6569 62.8966 75.6749 78.7564 84.7294 90.6729 110.1029 145.4923 170.8220 177.5231 201.7439 219.9178 230.8131 242.5790 259.7886 324.1496 353.6498 363.3380 388.2509 445.4969 467.3498 486.4383 497.1485 507.4957 538.7884 542.3513 572.6385 604.2772 619.2535 645.8455 690.3104 735.3957 758.2152 800.8854 828.5734 921.4185 962.8037 1032.9047 1095.9720 1199.5926 1680.5009 1709.8866 1718.1756 1721.8713 1734.6640 3449.9688 3512.6315 3562.4949 3568.1164 3631.2415 3738.5565 3753.5423 3784.6505 3799.4059 3822.1055 3831.9644 8.4130 9.2401 8.6470 9.5737 6.7005 8.2037 6.5883 7.8744 6.6990 7.0741 7.5623 6.6369 7.3186 7.4970 6.1068 1.1358 1.6314 3.5425 2.7903 1.0540 1.0603 1.4660 3.0653 1.9754 7.6875 1.4637 1.1955 1.0954 1.0776 1.0626 1.0501 1.0610 7.3752 1.1046 1.0654 1.1006 4.6921 3.2947 1.0875 10.0715 1.6969 1.0850 1.0779 1.0740 1.0755 1.0682 1.0611 1.0628 1.0647 1.0572 1.0697 1.0660 1.0501 1.0656 1.0662 1.0762 1.0653 0.0054 0.0119 0.0202 0.0323 0.0245 0.0347 0.0319 0.0562 0.0835 0.1216 0.1404 0.1592 0.2085 0.2353 0.2117 0.0452 0.1010 0.2610 0.2170 0.0936 0.1240 0.1887 0.4273 0.2877 1.1665 0.2503 0.2072 0.2116 0.2318 0.2401 0.2581 0.2979 2.3500 0.3741 0.4026 0.4452 2.3471 1.7995 0.6836 7.1276 1.4387 1.8054 1.8568 1.8680 1.8787 1.8938 7.4412 7.7262 7.9614 7.9300 8.3108 8.7787 8.7172 8.9931 9.0684 9.2632 9.2162 0.7195 1.0395 4.0273 6.0975 1.5919 1.2648 2.4337 5.6230 0.4805 5.7462 0.1862 6.8024 23.0690 32.9129 5.7983 41.8861 87.2329 22.1135 10.7377 28.8237 14.9416 19.0560 2.5850 16.9751 1.7803 28.7017 7.9397 71.6528 323.3663 64.2867 67.3460 80.1544 16.1122 90.8090 399.0335 326.5284 298.5645 372.8619 18.7777 473.9627 259.2923 150.0611 131.6547 109.9186 132.6466 32.9264 255.0694 638.4826 408.7393 618.9576 354.2855 236.9764 99.0043 50.7399 250.9774 82.8573 88.0082 -0.01 -0.02 -0.11 0.00 -0.05 -0.20 -0.06 -0.11 -0.02 0.00 -0.01 -0.14 0.02 0.09 -0.05 -0.01 0.16 0.03 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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:-.993,.4227,.3358;-.793,-.8947,.8175;-.7981,.4051,-1.1045;-2.3437,.815,.5509;-.0577,1.3118,.9697;-.2618,2.2221,.7288;.8467,-1.5187,2.06;-1.3407,2.5104,-1.4762;2.2766,-.1077,-.9738;.9067,-2.8359,-.593;1.3405,-2.1344,-1.1257;2.619,.4786,.7432;1.7412,.8899,.877;.0672,-2.4216,-.3488;2.548,-.3472,1.2572;-1.795,3.1711,-.9369;-2.3513,2.61,-.377;1.7085,-1.9497,1.9755;1.604,-2.4368,1.1332;1.8477,-.4796,-1.7751;.9599,-.0901,-1.7487; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 46 668.5467462720 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) -0.0221557998 0.000000 1.416924 0.000000 1.453561 2.320314 0.000000 1.422849 2.323544 2.301568 0.000000 1.437776 2.330844 2.381717 2.376591 0.000000 1.981636 3.163011 2.636277 2.519094 0.963464 0.000000 3.182193 2.149823 4.052212 4.231099 3.165218 4.122426 0.000000 2.786151 4.141962 2.205595 2.826567 3.010782 2.471631 5.789867 0.000000 3.561832 3.640154 3.119903 4.952071 3.352718 3.843178 3.638556 4.493464 0.000000 3.884646 2.940583 3.697639 5.020265 4.536083 5.356893 2.962601 5.866339 3.076516 0.000000 3.757676 3.140818 3.320136 5.008311 4.268738 4.998577 3.281972 5.374544 2.237675 0.981826 0.000000 3.635370 3.678819 3.885394 4.977823 2.812494 3.367344 2.977286 4.973220 1.846386 3.962828 3.457719 0.000000 2.826143 3.100123 3.257196 4.098587 1.850020 2.410142 2.828599 4.202527 2.169562 4.091341 3.649364 0.978552 0.000000 3.111735 2.105150 3.051280 4.134919 3.961379 4.778429 2.687926 5.251451 3.259786 0.967509 1.518945 4.014432 3.907784 0.000000 3.739010 3.413992 4.164101 5.077196 3.102307 3.843850 2.216123 5.546029 2.260126 3.508690 3.214111 0.975277 1.525050 3.610617 0.000000 3.133120 4.540109 2.944859 2.840005 3.179644 2.454759 6.160666 0.966273 5.227741 6.595560 6.165627 5.436510 4.582432 5.923809 6.004453 0.000000 2.671562 4.017223 2.793413 2.020620 2.959660 2.395696 5.763002 1.496543 5.399957 6.349761 6.058000 5.522860 4.613029 5.582734 5.951342 0.968436 0.000000 3.951581 2.951520 4.616791 5.108158 3.842985 4.779131 0.967225 6.411231 3.523364 2.832976 3.128451 2.871297 3.044848 2.884265 1.946472 6.854102 6.542700 0.000000 3.944237 2.867629 4.342093 5.147575 4.103681 5.034890 1.508432 6.320951 3.211917 1.903979 2.294181 3.111628 3.339383 2.134957 2.296321 6.876516 6.587497 0.978690 0.000000 3.652397 3.723925 2.869311 4.965320 3.791241 4.244853 4.097485 4.381252 0.982004 2.799134 1.848657 2.802681 2.986674 2.995995 3.114882 5.224882 5.397454 4.030834 3.513962 0.000000 2.902057 3.210217 1.936683 4.125644 3.223396 3.602318 4.069328 3.482729 1.527907 2.979588 2.170765 3.047269 2.909446 2.862238 3.409296 4.345517 4.487340 4.229437 3.771846 0.969897 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:.9916,-.6595,-.0076;-.1654,-1.4536,.1881;1.0518,.3139,1.0702;2.1571,-1.466,.1177;.9136,-.0059,-1.2859;1.7445,.4457,-1.47;-1.9006,-1.44,-1.081;2.9947,1.2029,.5231;-1.4141,1.9647,.1067;-2.5179,-.4598,1.6457;-2.2274,.4746,1.5645;-1.4647,1.4467,-1.6649;-.5933,1.0016,-1.6557;-1.6858,-.9445,1.5521;-2.0874,.6966,-1.6389;3.7031,.9093,-.0647;3.5932,-.0523,-.0299;-2.7824,-1.0441,-1.1137;-2.9449,-.8455,-.1693;-1.28,1.986,1.0792;-.4023,1.5877,1.1877; 1.1973089 0.5730458 0.5478259 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= 3.01D-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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.052021431741 -783.052021432 1 7.806839286624e+02 -3.209275357310e+03 9.770148167439e+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. PT42.200S Wed Jun 28 09:17:11 2023 -24.52122 -24.51686 -24.51340 -19.01093 -18.99806 -18.99542 -18.99079 -18.99047 -18.98588 -6.72779 -1.06985 -1.03017 -1.02300 -0.90123 -0.89630 -0.88414 -0.88364 -0.87640 -0.86627 -0.44794 -0.41453 -0.40944 -0.40131 -0.40074 -0.39559 -0.38981 -0.37104 -0.36937 -0.31030 -0.30599 -0.29490 -0.28793 -0.27951 -0.27406 -0.27218 -0.26898 -0.25769 -0.25006 -0.24365 -0.22812 -0.20532 -0.19663 -0.19210 -0.19140 -0.18684 -0.17883 0.10367 0.12794 0.13877 0.13978 0.19483 0.19906 0.20556 0.21684 0.23295 0.24278 0.24748 0.25035 0.26041 0.26781 0.27031 0.27681 0.28697 0.29375 0.29496 0.29840 0.30119 0.30889 0.31737 0.32893 0.33906 0.34614 0.35404 0.36089 0.36407 0.37127 0.37904 0.37933 0.38506 0.38856 0.39791 0.40174 0.41052 0.42764 0.43525 0.43737 0.45725 0.46278 0.47302 0.48028 0.49786 0.51473 0.52587 0.53743 0.54131 0.57870 0.60182 0.60921 0.61217 0.61906 0.63619 0.63845 0.65784 0.66538 0.67060 0.67596 0.69761 0.69852 0.70856 0.73790 0.75243 0.75380 0.76490 0.78231 0.78775 0.86201 1.06597 1.07494 1.07968 1.08359 1.10356 1.10925 1.11880 1.12114 1.12935 1.14316 1.15308 1.16578 1.16765 1.17233 1.18471 1.19783 1.22826 1.23512 1.24313 1.31450 1.35101 1.36024 1.36747 1.40190 1.40914 1.42324 1.43485 1.45868 1.47007 1.47071 1.48234 1.48718 1.50163 1.51457 1.51663 1.52863 1.53422 1.54591 1.55582 1.57094 1.58936 1.59479 1.60898 1.61556 1.62422 1.65121 1.65351 1.68168 1.68859 1.72463 1.75314 1.79495 1.83639 1.84563 1.86331 1.88332 1.89549 1.90631 1.93130 1.95101 2.11010 2.14941 2.17460 2.19116 2.21832 2.24662 2.27321 2.29260 2.32623 2.36467 2.38316 2.38907 2.43528 2.43934 2.46216 2.51348 2.53603 2.63407 2.69652 2.74515 2.77367 2.78762 2.81013 2.81606 2.85715 2.87469 2.90124 2.93884 3.20174 3.21502 3.23157 3.24595 3.24812 3.25176 3.26544 3.27340 3.28159 3.28506 3.29070 3.32776 3.37958 3.46385 3.46793 3.48854 3.49761 3.50360 3.66114 3.78819 3.80764 3.83751 3.85061 3.89333 3.91794 3.93539 3.93963 3.94025 3.96838 3.97885 3.99845 4.00683 4.01184 4.03053 4.03589 4.05016 4.05990 4.07655 4.09783 4.21593 4.33667 4.35349 4.47187 4.76757 4.79198 5.09814 5.14414 5.15201 5.17761 5.18688 5.20825 5.43524 5.47317 5.50738 5.52451 5.55125 5.60293 5.68970 5.70604 5.76472 5.77849 5.79671 5.84997 6.44653 6.48236 6.50591 6.52771 6.56380 6.60206 6.63467 6.73271 6.75868 14.66545 49.99366 50.02575 50.03611 50.04570 50.06244 50.07874 66.96747 66.97017 66.98570 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 0.916373 -0.444511 -0.506057 -0.434426 -0.747740 0.255952 0.277819 0.270112 0.378675 -0.653341 0.377629 -0.719913 0.359948 0.269939 0.350352 -0.531324 0.269543 -0.631818 0.346045 -0.685613 0.282357 -1.00000 1.7278 -0.7783 0.0960 1.8974 -100.3798 -78.4927 -76.2581 -0.2944 0.0636 0.6084 -15.3363 6.5508 8.7854 -0.2944 0.0636 0.6084 -13.4311 -21.7828 5.8445 10.9530 -8.1404 1.6962 31.6062 -10.0499 2.9846 3.5488 -2108.6371 -621.8948 -545.0362 -175.9394 11.4459 37.7957 -8.0952 9.4337 13.1192 -440.5029 -431.7877 -205.0533 3.0199 -0.8068 6.7742 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-037 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF18 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0520214 RMSD=4.571e-09 Dipole=-0.6694632,0.325551,0.0557325 Quadrupole=-2.3284754,-3.6536648,5.9821402,8.,-1.2568501,2.3650409 PG=C01 [X(B1F3H11O6)] 0 -0.9930110039 0.422720813 0.3358293787 0 -0.7930220377 -0.8947161902 0.8175314458 0 -0.7981017561 0.405144613 -1.1044973207 0 -2.3436944289 0.8150159785 0.5509077681 0 -0.0576559014 1.3118473301 0.9696785062 0 -0.2617990903 2.2221041094 0.7288048036 0 0.8467167502 -1.5186982164 2.0599654428 0 -1.3406576237 2.5104103011 -1.4761676605 0 2.2765894559 -0.1076686439 -0.9737698456 0 0.9067067255 -2.8359275494 -0.5930168438 0 1.3404534713 -2.1344294412 -1.1256960631 0 2.6190252013 0.4786456184 0.7432380719 0 1.7412161107 0.8899026766 0.8769672967 0 0.0672105609 -2.4215930877 -0.3487889404 0 2.5479726122 -0.347172473 1.2571850243 0 -1.7950006267 3.1710623141 -0.9369128149 0 -2.3513407086 2.6099806175 -0.3769652082 0 1.7084925148 -1.9496721453 1.9755319562 0 1.6039817927 -2.4368101002 1.1331496214 0 1.8477454705 -0.4795913689 -1.7750805747 0 0.9598834632 -0.0900990721 -1.7486736848 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 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:-.993,.4227,.3358;-.793,-.8947,.8175;-.7981,.4051,-1.1045;-2.3437,.815,.5509;-.0577,1.3118,.9697;-.2618,2.2221,.7288;.8467,-1.5187,2.06;-1.3407,2.5104,-1.4762;2.2766,-.1077,-.9738;.9067,-2.8359,-.593;1.3405,-2.1344,-1.1257;2.619,.4786,.7432;1.7412,.8899,.877;.0672,-2.4216,-.3488;2.548,-.3472,1.2572;-1.795,3.1711,-.9369;-2.3513,2.61,-.377;1.7085,-1.9497,1.9755;1.604,-2.4368,1.1332;1.8477,-.4796,-1.7751;.9599,-.0901,-1.7487; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 46 668.5467462720 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) -0.0221557998 0.000000 1.416924 0.000000 1.453561 2.320314 0.000000 1.422849 2.323544 2.301568 0.000000 1.437776 2.330844 2.381717 2.376591 0.000000 1.981636 3.163011 2.636277 2.519094 0.963464 0.000000 3.182193 2.149823 4.052212 4.231099 3.165218 4.122426 0.000000 2.786151 4.141962 2.205595 2.826567 3.010782 2.471631 5.789867 0.000000 3.561832 3.640154 3.119903 4.952071 3.352718 3.843178 3.638556 4.493464 0.000000 3.884646 2.940583 3.697639 5.020265 4.536083 5.356893 2.962601 5.866339 3.076516 0.000000 3.757676 3.140818 3.320136 5.008311 4.268738 4.998577 3.281972 5.374544 2.237675 0.981826 0.000000 3.635370 3.678819 3.885394 4.977823 2.812494 3.367344 2.977286 4.973220 1.846386 3.962828 3.457719 0.000000 2.826143 3.100123 3.257196 4.098587 1.850020 2.410142 2.828599 4.202527 2.169562 4.091341 3.649364 0.978552 0.000000 3.111735 2.105150 3.051280 4.134919 3.961379 4.778429 2.687926 5.251451 3.259786 0.967509 1.518945 4.014432 3.907784 0.000000 3.739010 3.413992 4.164101 5.077196 3.102307 3.843850 2.216123 5.546029 2.260126 3.508690 3.214111 0.975277 1.525050 3.610617 0.000000 3.133120 4.540109 2.944859 2.840005 3.179644 2.454759 6.160666 0.966273 5.227741 6.595560 6.165627 5.436510 4.582432 5.923809 6.004453 0.000000 2.671562 4.017223 2.793413 2.020620 2.959660 2.395696 5.763002 1.496543 5.399957 6.349761 6.058000 5.522860 4.613029 5.582734 5.951342 0.968436 0.000000 3.951581 2.951520 4.616791 5.108158 3.842985 4.779131 0.967225 6.411231 3.523364 2.832976 3.128451 2.871297 3.044848 2.884265 1.946472 6.854102 6.542700 0.000000 3.944237 2.867629 4.342093 5.147575 4.103681 5.034890 1.508432 6.320951 3.211917 1.903979 2.294181 3.111628 3.339383 2.134957 2.296321 6.876516 6.587497 0.978690 0.000000 3.652397 3.723925 2.869311 4.965320 3.791241 4.244853 4.097485 4.381252 0.982004 2.799134 1.848657 2.802681 2.986674 2.995995 3.114882 5.224882 5.397454 4.030834 3.513962 0.000000 2.902057 3.210217 1.936683 4.125644 3.223396 3.602318 4.069328 3.482729 1.527907 2.979588 2.170765 3.047269 2.909446 2.862238 3.409296 4.345517 4.487340 4.229437 3.771846 0.969897 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:.9916,-.6595,-.0076;-.1654,-1.4536,.1881;1.0518,.3139,1.0702;2.1571,-1.466,.1177;.9136,-.0059,-1.2859;1.7445,.4457,-1.47;-1.9006,-1.44,-1.081;2.9947,1.2029,.5231;-1.4141,1.9647,.1067;-2.5179,-.4598,1.6457;-2.2274,.4746,1.5645;-1.4647,1.4467,-1.6649;-.5933,1.0016,-1.6557;-1.6858,-.9445,1.5521;-2.0874,.6966,-1.6389;3.7031,.9093,-.0647;3.5932,-.0523,-.0299;-2.7824,-1.0441,-1.1137;-2.9449,-.8455,-.1693;-1.28,1.986,1.0792;-.4023,1.5877,1.1877; 1.1973089 0.5730458 0.5478259 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= 3.01D-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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.052021431741 -783.052021432 1 7.806839286624e+02 -3.209275357310e+03 9.770148167439e+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. PT1230.500S Wed Jun 28 09:20:07 2023 -24.52122 -24.51686 -24.51340 -19.01093 -18.99806 -18.99542 -18.99079 -18.99047 -18.98588 -6.72779 -1.06985 -1.03017 -1.02300 -0.90123 -0.89630 -0.88414 -0.88364 -0.87640 -0.86627 -0.44794 -0.41453 -0.40944 -0.40131 -0.40074 -0.39559 -0.38981 -0.37104 -0.36937 -0.31030 -0.30599 -0.29490 -0.28793 -0.27951 -0.27406 -0.27218 -0.26898 -0.25769 -0.25006 -0.24365 -0.22812 -0.20532 -0.19663 -0.19210 -0.19140 -0.18684 -0.17883 0.10367 0.12794 0.13877 0.13978 0.19483 0.19906 0.20556 0.21684 0.23295 0.24278 0.24748 0.25035 0.26041 0.26781 0.27031 0.27681 0.28697 0.29375 0.29496 0.29840 0.30119 0.30889 0.31737 0.32893 0.33906 0.34614 0.35404 0.36089 0.36407 0.37127 0.37904 0.37933 0.38506 0.38856 0.39791 0.40174 0.41052 0.42764 0.43525 0.43737 0.45725 0.46278 0.47302 0.48028 0.49786 0.51473 0.52587 0.53743 0.54131 0.57870 0.60182 0.60921 0.61217 0.61906 0.63619 0.63845 0.65784 0.66538 0.67060 0.67596 0.69761 0.69852 0.70856 0.73790 0.75243 0.75380 0.76490 0.78231 0.78775 0.86201 1.06597 1.07494 1.07968 1.08359 1.10356 1.10925 1.11880 1.12114 1.12935 1.14316 1.15308 1.16578 1.16765 1.17233 1.18471 1.19783 1.22826 1.23512 1.24313 1.31450 1.35101 1.36024 1.36747 1.40190 1.40914 1.42324 1.43485 1.45868 1.47007 1.47071 1.48234 1.48718 1.50163 1.51457 1.51663 1.52863 1.53422 1.54591 1.55582 1.57094 1.58936 1.59479 1.60898 1.61556 1.62422 1.65121 1.65351 1.68168 1.68859 1.72463 1.75314 1.79495 1.83639 1.84563 1.86331 1.88332 1.89549 1.90631 1.93130 1.95101 2.11010 2.14941 2.17460 2.19116 2.21832 2.24662 2.27321 2.29260 2.32623 2.36467 2.38316 2.38907 2.43528 2.43934 2.46216 2.51348 2.53603 2.63407 2.69652 2.74515 2.77367 2.78762 2.81013 2.81606 2.85715 2.87469 2.90124 2.93884 3.20174 3.21502 3.23157 3.24595 3.24812 3.25176 3.26544 3.27340 3.28159 3.28506 3.29070 3.32776 3.37958 3.46385 3.46793 3.48854 3.49761 3.50360 3.66114 3.78819 3.80764 3.83751 3.85061 3.89333 3.91794 3.93539 3.93963 3.94025 3.96838 3.97885 3.99845 4.00683 4.01184 4.03053 4.03589 4.05016 4.05990 4.07655 4.09783 4.21593 4.33667 4.35349 4.47187 4.76757 4.79198 5.09814 5.14414 5.15201 5.17761 5.18688 5.20825 5.43524 5.47317 5.50738 5.52451 5.55125 5.60293 5.68970 5.70604 5.76472 5.77849 5.79671 5.84997 6.44653 6.48236 6.50591 6.52771 6.56380 6.60206 6.63467 6.73271 6.75868 14.66545 49.99366 50.02575 50.03611 50.04570 50.06244 50.07874 66.96747 66.97017 66.98570 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 0.916373 -0.444511 -0.506057 -0.434426 -0.747740 0.255952 0.277819 0.270112 0.378675 -0.653341 0.377629 -0.719913 0.359948 0.269939 0.350352 -0.531324 0.269543 -0.631818 0.346045 -0.685613 0.282357 -1.00000 1.7278 -0.7783 0.0960 1.8974 -100.3798 -78.4927 -76.2581 -0.2944 0.0636 0.6084 -15.3363 6.5508 8.7854 -0.2944 0.0636 0.6084 -13.4311 -21.7828 5.8445 10.9530 -8.1404 1.6962 31.6062 -10.0499 2.9846 3.5488 -2108.6371 -621.8948 -545.0362 -175.9394 11.4459 37.7957 -8.0952 9.4337 13.1192 -440.5029 -431.7877 -205.0533 3.0199 -0.8068 6.7742 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-037 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF18 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0520214 RMSD=4.571e-09 Dipole=-0.6694632,0.325551,0.0557325 Quadrupole=-2.3284754,-3.6536648,5.9821402,8.,-1.2568501,2.3650409 PG=C01 [X(B1F3H11O6)] 0 -0.9930110039 0.422720813 0.3358293787 0 -0.7930220377 -0.8947161902 0.8175314458 0 -0.7981017561 0.405144613 -1.1044973207 0 -2.3436944289 0.8150159785 0.5509077681 0 -0.0576559014 1.3118473301 0.9696785062 0 -0.2617990903 2.2221041094 0.7288048036 0 0.8467167502 -1.5186982164 2.0599654428 0 -1.3406576237 2.5104103011 -1.4761676605 0 2.2765894559 -0.1076686439 -0.9737698456 0 0.9067067255 -2.8359275494 -0.5930168438 0 1.3404534713 -2.1344294412 -1.1256960631 0 2.6190252013 0.4786456184 0.7432380719 0 1.7412161107 0.8899026766 0.8769672967 0 0.0672105609 -2.4215930877 -0.3487889404 0 2.5479726122 -0.347172473 1.2571850243 0 -1.7950006267 3.1710623141 -0.9369128149 0 -2.3513407086 2.6099806175 -0.3769652082 0 1.7084925148 -1.9496721453 1.9755319562 0 1.6039817927 -2.4368101002 1.1331496214 0 1.8477454705 -0.4795913689 -1.7750805747 0 0.9598834632 -0.0900990721 -1.7486736848 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 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:-.993,.4227,.3358;-.793,-.8947,.8175;-.7981,.4051,-1.1045;-2.3437,.815,.5509;-.0577,1.3118,.9697;-.2618,2.2221,.7288;.8467,-1.5187,2.06;-1.3407,2.5104,-1.4762;2.2766,-.1077,-.9738;.9067,-2.8359,-.593;1.3405,-2.1344,-1.1257;2.619,.4786,.7432;1.7412,.8899,.877;.0672,-2.4216,-.3488;2.548,-.3472,1.2572;-1.795,3.1711,-.9369;-2.3513,2.61,-.377;1.7085,-1.9497,1.9755;1.604,-2.4368,1.1332;1.8477,-.4796,-1.7751;.9599,-.0901,-1.7487; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 46 668.5467462720 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) -0.0221557998 0.000000 1.416924 0.000000 1.453561 2.320314 0.000000 1.422849 2.323544 2.301568 0.000000 1.437776 2.330844 2.381717 2.376591 0.000000 1.981636 3.163011 2.636277 2.519094 0.963464 0.000000 3.182193 2.149823 4.052212 4.231099 3.165218 4.122426 0.000000 2.786151 4.141962 2.205595 2.826567 3.010782 2.471631 5.789867 0.000000 3.561832 3.640154 3.119903 4.952071 3.352718 3.843178 3.638556 4.493464 0.000000 3.884646 2.940583 3.697639 5.020265 4.536083 5.356893 2.962601 5.866339 3.076516 0.000000 3.757676 3.140818 3.320136 5.008311 4.268738 4.998577 3.281972 5.374544 2.237675 0.981826 0.000000 3.635370 3.678819 3.885394 4.977823 2.812494 3.367344 2.977286 4.973220 1.846386 3.962828 3.457719 0.000000 2.826143 3.100123 3.257196 4.098587 1.850020 2.410142 2.828599 4.202527 2.169562 4.091341 3.649364 0.978552 0.000000 3.111735 2.105150 3.051280 4.134919 3.961379 4.778429 2.687926 5.251451 3.259786 0.967509 1.518945 4.014432 3.907784 0.000000 3.739010 3.413992 4.164101 5.077196 3.102307 3.843850 2.216123 5.546029 2.260126 3.508690 3.214111 0.975277 1.525050 3.610617 0.000000 3.133120 4.540109 2.944859 2.840005 3.179644 2.454759 6.160666 0.966273 5.227741 6.595560 6.165627 5.436510 4.582432 5.923809 6.004453 0.000000 2.671562 4.017223 2.793413 2.020620 2.959660 2.395696 5.763002 1.496543 5.399957 6.349761 6.058000 5.522860 4.613029 5.582734 5.951342 0.968436 0.000000 3.951581 2.951520 4.616791 5.108158 3.842985 4.779131 0.967225 6.411231 3.523364 2.832976 3.128451 2.871297 3.044848 2.884265 1.946472 6.854102 6.542700 0.000000 3.944237 2.867629 4.342093 5.147575 4.103681 5.034890 1.508432 6.320951 3.211917 1.903979 2.294181 3.111628 3.339383 2.134957 2.296321 6.876516 6.587497 0.978690 0.000000 3.652397 3.723925 2.869311 4.965320 3.791241 4.244853 4.097485 4.381252 0.982004 2.799134 1.848657 2.802681 2.986674 2.995995 3.114882 5.224882 5.397454 4.030834 3.513962 0.000000 2.902057 3.210217 1.936683 4.125644 3.223396 3.602318 4.069328 3.482729 1.527907 2.979588 2.170765 3.047269 2.909446 2.862238 3.409296 4.345517 4.487340 4.229437 3.771846 0.969897 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:.9916,-.6595,-.0076;-.1654,-1.4536,.1881;1.0518,.3139,1.0702;2.1571,-1.466,.1177;.9136,-.0059,-1.2859;1.7445,.4457,-1.47;-1.9006,-1.44,-1.081;2.9947,1.2029,.5231;-1.4141,1.9647,.1067;-2.5179,-.4598,1.6457;-2.2274,.4746,1.5645;-1.4647,1.4467,-1.6649;-.5933,1.0016,-1.6557;-1.6858,-.9445,1.5521;-2.0874,.6966,-1.6389;3.7031,.9093,-.0647;3.5932,-.0523,-.0299;-2.7824,-1.0441,-1.1137;-2.9449,-.8455,-.1693;-1.28,1.986,1.0792;-.4023,1.5877,1.1877; 1.1973089 0.5730458 0.5478259 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= 4.49D-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= 549 549 549 549 549 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.056239211774 -783.092531931972 -0.036292720198 -783.092751015693 -0.000219083720 -783.093122765379 -0.000371749686 -783.093144617127 -0.000021851748 -783.093145695195 -0.000001078068 -783.093145778381 -0.000000083186 -783.093145791444 -0.000000013063 -783.093145791611 -0.000000000167 -783.093145791655 -0.000000000045 -783.093145792 10 7.805477309086e+02 -3.209571897210e+03 9.774064300379e+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. PT1225.400S Wed Jun 28 09:22:40 2023 -24.51652 -24.51174 -24.50928 -19.00876 -18.99616 -18.99340 -18.98847 -18.98518 -18.98354 -6.71493 -1.06337 -1.02438 -1.01729 -0.89711 -0.89240 -0.88031 -0.87869 -0.87130 -0.86204 -0.44151 -0.41050 -0.40434 -0.39751 -0.39706 -0.39157 -0.38493 -0.36545 -0.36385 -0.30636 -0.30312 -0.29152 -0.28604 -0.27746 -0.27159 -0.27047 -0.26672 -0.25450 -0.24759 -0.24018 -0.22439 -0.20354 -0.19488 -0.19011 -0.18913 -0.18441 -0.17702 0.10461 0.12820 0.13828 0.13968 0.19386 0.19822 0.20343 0.21564 0.22973 0.24165 0.24615 0.24838 0.25783 0.26265 0.26648 0.27455 0.28489 0.29041 0.29268 0.29423 0.29869 0.30536 0.31370 0.32835 0.33731 0.33997 0.34886 0.35596 0.35958 0.36750 0.37463 0.37745 0.38273 0.38669 0.39047 0.39423 0.39892 0.41456 0.41864 0.42676 0.43634 0.44291 0.45338 0.46957 0.48045 0.50027 0.50380 0.51127 0.53720 0.54410 0.56157 0.57671 0.58096 0.59582 0.60224 0.60435 0.61103 0.62733 0.62969 0.63584 0.64063 0.65251 0.65778 0.66960 0.68267 0.69275 0.70672 0.71828 0.72879 0.73359 0.74062 0.74805 0.75177 0.77155 0.79407 0.80470 0.81822 0.83541 0.84990 0.85516 0.86353 0.88690 0.90316 0.92868 0.93401 0.94701 0.95471 0.98157 0.98920 0.99820 1.00443 1.01787 1.02794 1.04369 1.05467 1.05931 1.06922 1.08157 1.08444 1.09028 1.09957 1.10967 1.12394 1.12624 1.13540 1.14087 1.14503 1.15063 1.16376 1.16919 1.17703 1.18477 1.19292 1.20928 1.21564 1.22431 1.23228 1.24695 1.25365 1.27237 1.28171 1.29145 1.31369 1.31852 1.32518 1.34230 1.36097 1.36298 1.36730 1.37902 1.39187 1.40192 1.40799 1.42441 1.43503 1.44669 1.46005 1.47335 1.47764 1.48560 1.49845 1.50239 1.51079 1.52552 1.54507 1.55363 1.57000 1.57291 1.59539 1.60067 1.60475 1.62565 1.63295 1.64451 1.67128 1.67908 1.69186 1.70434 1.72133 1.72902 1.74794 1.76022 1.76550 1.79030 1.79453 1.81878 1.83306 1.86421 1.86866 1.89734 1.91428 1.93915 1.94885 1.95993 1.99311 2.01860 2.07844 2.08504 2.11219 2.12795 2.15970 2.16275 2.19210 2.22359 2.22607 2.26090 2.29147 2.31566 2.33198 2.35983 2.37177 2.39230 2.41058 2.44691 2.59996 2.67870 2.69754 2.79082 2.79775 2.80757 2.81820 2.85095 2.86602 2.88713 2.90213 2.93294 2.94581 2.97486 2.99853 3.02142 3.04634 3.15828 3.18387 3.24204 3.27311 3.28887 3.30608 3.32085 3.34369 3.36441 3.39002 3.40215 3.43325 3.45572 3.46018 3.49963 3.52181 3.53579 3.54613 3.56041 3.56647 3.57246 3.58274 3.58823 3.60162 3.61456 3.62759 3.66386 3.68566 3.70124 3.71930 3.73854 3.74117 3.88157 3.94876 4.00893 4.02745 4.03276 4.04532 4.09186 4.17300 4.20221 4.22044 4.24128 4.25841 4.26462 4.28334 4.32626 4.35091 4.36336 4.38919 4.42744 4.43679 4.45837 4.46276 4.48913 4.49455 4.71292 4.75353 4.76796 4.79377 4.80792 4.81239 4.82726 4.84685 4.86128 4.87571 4.89614 4.91450 4.93324 4.94336 4.97174 4.98403 4.98921 5.01266 5.03053 5.03530 5.05399 5.07025 5.08850 5.10897 5.12876 5.13382 5.13762 5.14605 5.14900 5.15185 5.17249 5.19751 5.21204 5.24345 5.26349 5.32054 5.32329 5.32916 5.33744 5.34814 5.35589 5.36468 5.37882 5.39041 5.40205 5.41783 5.42275 5.43996 5.45171 5.46765 5.48473 5.51701 5.54163 5.55497 5.57353 5.57451 5.58026 5.58808 5.60120 5.63200 5.69517 5.71817 5.72930 5.73612 5.73870 5.74671 5.75459 5.75559 5.77415 5.78486 5.81501 5.82938 5.89234 5.90365 5.92007 5.94024 5.98969 6.01400 6.11599 6.18459 6.58019 6.59920 6.65372 6.66061 6.69414 6.74014 6.77974 6.78635 6.78707 6.79626 6.81466 6.83442 6.85239 6.87038 6.89708 6.98581 6.99540 7.02573 7.06458 7.08784 7.11008 7.12926 7.14450 7.14605 7.16566 7.17269 7.18791 7.20161 7.23139 7.23884 7.23923 7.28063 7.35064 7.46079 7.49461 7.51825 7.54855 7.57420 7.78370 8.17000 8.20067 14.45227 14.48840 14.49356 14.49544 14.49711 14.50444 14.51378 14.51742 14.52225 14.54182 14.54620 14.55727 14.57021 14.57788 14.58836 14.60997 14.63092 14.68076 14.74783 14.80397 14.80822 14.81671 14.82457 14.82800 15.12576 15.22362 15.22440 15.22809 15.23088 15.23328 16.16659 19.48041 19.49184 19.51053 19.51829 19.53469 19.53982 19.55658 19.56006 19.58872 19.61434 19.63190 19.67925 19.72205 19.74798 19.76852 50.12083 50.15361 50.16333 50.17823 50.18749 50.31246 67.12918 67.18911 67.21530 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 1.288999 -0.433736 -0.541161 -0.563104 -0.889025 0.243534 0.268407 0.301252 0.366912 -0.663189 0.368670 -0.726827 0.400522 0.268888 0.322629 -0.648887 0.314477 -0.628490 0.340425 -0.679242 0.288948 -1.00000 1.5051 -0.6769 0.0836 1.6524 -98.6578 -77.5773 -75.5793 -0.2859 -0.1170 0.5769 -14.7196 6.3608 8.3588 -0.2859 -0.1170 0.5769 -14.9399 -20.3067 5.9533 10.2675 -6.9475 0.9964 29.7118 -9.5478 2.8682 3.1138 -2074.5337 -616.5947 -543.2170 -165.9579 7.1788 34.1652 -7.9695 8.9204 12.7313 -434.5824 -424.9445 -201.7644 2.2120 -1.1114 6.4723 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-037 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF18 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0931458 RMSD=3.267e-09 Dipole=-0.5828866,0.2837926,0.0482826 Quadrupole=-2.2796005,-3.4120797,5.6916802,7.6783795,-1.3195736,2.3012814 PG=C01 [X(B1F3H11O6)] 0 -0.9930110039 0.422720813 0.3358293787 0 -0.7930220377 -0.8947161902 0.8175314458 0 -0.7981017561 0.405144613 -1.1044973207 0 -2.3436944289 0.8150159785 0.5509077681 0 -0.0576559014 1.3118473301 0.9696785062 0 -0.2617990903 2.2221041094 0.7288048036 0 0.8467167502 -1.5186982164 2.0599654428 0 -1.3406576237 2.5104103011 -1.4761676605 0 2.2765894559 -0.1076686439 -0.9737698456 0 0.9067067255 -2.8359275494 -0.5930168438 0 1.3404534713 -2.1344294412 -1.1256960631 0 2.6190252013 0.4786456184 0.7432380719 0 1.7412161107 0.8899026766 0.8769672967 0 0.0672105609 -2.4215930877 -0.3487889404 0 2.5479726122 -0.347172473 1.2571850243 0 -1.7950006267 3.1710623141 -0.9369128149 0 -2.3513407086 2.6099806175 -0.3769652082 0 1.7084925148 -1.9496721453 1.9755319562 0 1.6039817927 -2.4368101002 1.1331496214 0 1.8477454705 -0.4795913689 -1.7750805747 0 0.9598834632 -0.0900990721 -1.7486736848