Gaussian 16 GINC-CIBELES2-245 LAMSABHI Optimization acidity/ CONF54 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 46 46 286 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(BF3H11O6)] C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7856,-.3195,.0555;-3.0944,.1679,-.0827;-.9525,.4716,-.7865;-1.3724,-.1427,1.3933;-1.6791,-1.7239,-.2464;-1.9217,-1.9214,-1.1565;1.1426,-2.2634,.9618;2.7216,.2866,-.7417;.9434,2.118,1.4761;1.8996,-.9013,-1.7193;1.5891,-1.5646,-1.0628;.9472,2.7805,-.4589;1.7632,2.2463,-.4944;1.1049,-.3986,-1.925;.2506,2.1388,-.6372;3.1142,1.0027,-.1945;2.7637,.8411,.6887;.8891,-2.6495,.1176;-.0456,-2.3762,.0009;.9652,1.5224,2.2387;.2682,.8879,2.0401; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141468/Gau-23010.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141468/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF54 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 7 8 8 9 9 9 10 10 11 12 12 13 16 18 20 2 3 4 5 21 6 19 18 10 16 12 13 20 11 14 18 13 15 16 17 19 21 1.4034 1.4244 1.4113 1.4405 2.0426 0.9623 1.7763 0.9624 1.7442 0.9831 2.0453 2.1381 0.9679 0.9835 0.9626 1.7494 0.976 0.9638 1.8606 0.9638 0.9808 0.9632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 12 13 8 8 11 9 13 9 8 8 13 7 7 11 9 1 1 1 1 1 1 4 5 5 5 9 9 10 10 10 12 12 13 16 16 16 18 18 18 20 3 4 5 4 5 5 21 6 19 19 20 20 11 14 14 15 15 16 13 17 17 11 19 19 21 107.1208 108.8401 112.7616 108.6358 111.9821 107.4067 126.7637 112.3118 113.3812 106.7515 160.8634 138.9804 103.5313 98.8158 103.5502 87.59 103.4794 95.1476 96.1522 104.0439 89.7528 103.7523 104.0967 97.3681 103.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 10 10 12 5 4 10 10 12 5 4 8 11 13 19 21 8 11 13 19 21 16 18 16 18 20 16 18 16 18 20 4 1 1 9 8 4 1 1 9 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.6524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.2311 169.0739 175.2342 179.6958 183.7054 179.8074 190.2868 182.8442 167.9234 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 3 5 2 2 3 3 4 4 1 1 1 6 6 11 11 14 14 20 20 12 13 8 8 14 14 15 15 9 9 1 1 1 1 1 1 1 1 1 4 5 5 5 5 10 10 10 10 9 9 9 9 10 10 10 10 12 12 13 13 4 4 4 5 5 5 5 5 5 20 18 18 18 18 16 16 16 16 12 13 20 20 18 18 18 18 16 16 16 16 21 21 21 6 19 6 19 6 19 9 7 11 7 11 13 17 13 17 15 16 21 21 7 19 7 19 8 17 8 17 -122.8914 -6.5749 114.7381 61.7393 -177.1401 -59.1675 61.9531 -178.3567 -57.236 26.4048 45.0771 -60.1364 168.2904 63.0769 -109.0511 -18.5734 -3.1808 87.2969 50.572 -17.8075 -52.4928 -86.0554 2.3567 108.3026 -99.304 6.6418 24.8663 -78.7806 108.0319 3.9323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 448 296 648.5777540013 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= 3.07D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 38 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00150 0.00173 0.00380 0.00499 0.00644 0.00718 0.00816 0.00950 0.01105 0.01261 0.01415 0.01965 0.02238 0.02613 0.02738 0.03489 0.04144 0.04761 0.04958 0.05235 0.05581 0.05779 0.06046 0.07010 0.07313 0.07766 0.08200 0.09048 0.09762 0.10236 0.10944 0.11499 0.12146 0.12827 0.13372 0.14137 0.15796 0.19431 0.21025 0.26586 0.30810 0.37660 0.43135 0.44901 0.49551 0.50111 0.50672 0.51838 0.52908 0.53614 0.54971 0.55031 0.55327 0.55770 0.58679 0.79393 -1.57133161e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.67289 2.74145 2.69344 2.70842 3.49392 1.82201 3.37744 1.82392 3.43288 1.85447 3.94504 4.04916 1.83653 1.85315 1.83412 3.47255 1.84097 1.83366 3.81812 1.84045 1.85825 1.83621 1.86127 1.90239 1.98218 1.87967 1.95298 1.88257 2.23997 1.95937 1.98610 2.00339 2.61264 2.22201 1.95661 1.67811 1.79694 1.53579 1.80709 1.51500 1.57565 1.82700 1.42869 1.89787 1.82973 1.61191 1.79978 3.10789 2.93292 2.84360 3.05724 3.05287 3.29919 3.05854 3.38713 3.22783 3.03998 -1.52026 0.49261 2.60341 1.05580 -2.91481 -1.05266 1.25991 -3.11701 -0.80443 0.12009 1.11948 -0.78191 -2.90410 1.47770 -2.29216 -0.89386 -0.44299 0.95531 1.07172 -0.27397 -1.08178 -1.47356 -0.04998 1.78364 -1.77800 0.05562 0.47449 -1.36399 1.90853 0.07958 -0.00003 0.00003 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00004 0.00002 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00020 -0.00010 -0.00001 -0.00014 -0.00036 -0.00001 -0.00060 0.00001 -0.00041 0.00004 -0.00068 -0.00116 -0.00000 0.00003 -0.00001 -0.00068 0.00000 -0.00001 -0.00051 -0.00001 0.00004 0.00001 -0.00003 -0.00011 -0.00001 0.00008 0.00005 0.00002 0.00053 0.00016 0.00051 0.00003 0.00027 0.00009 -0.00054 -0.00002 0.00010 -0.00015 -0.00001 0.00050 -0.00004 -0.00006 -0.00022 0.00049 -0.00002 0.00010 0.00002 0.00046 0.00019 0.00007 -0.00062 -0.00053 -0.00033 0.00024 -0.00077 0.00041 -0.00015 -0.00051 -0.00056 -0.00045 -0.00020 0.00048 -0.00018 0.00050 -0.00032 0.00036 0.00017 -0.00013 -0.00054 0.00044 0.00003 -0.00001 -0.00019 0.00007 -0.00011 0.00031 0.00059 -0.00054 -0.00055 0.00043 0.00050 0.00043 0.00050 -0.00014 -0.00014 -0.00033 -0.00028 -0.00011 0.00008 -0.00004 0.00009 -0.00038 0.00000 -0.00028 0.00000 -0.00016 0.00002 -0.00019 0.00012 0.00002 0.00001 0.00001 -0.00020 0.00001 0.00001 -0.00042 -0.00001 0.00003 -0.00000 0.00002 0.00008 0.00002 -0.00008 -0.00002 -0.00002 -0.00012 -0.00008 -0.00007 0.00001 -0.00019 -0.00017 -0.00026 0.00013 -0.00006 -0.00011 -0.00000 0.00009 0.00011 0.00007 0.00004 0.00018 0.00000 0.00006 -0.00001 -0.00011 0.00017 -0.00005 -0.00005 0.00044 0.00017 -0.00039 0.00006 -0.00018 0.00011 -0.00002 0.00001 -0.00007 0.00006 -0.00007 0.00003 -0.00011 0.00015 0.00002 -0.00011 0.00035 0.00013 0.00020 -0.00001 0.00018 0.00021 0.00009 0.00012 -0.00004 -0.00010 0.00026 0.00029 0.00012 0.00017 -0.00002 0.00003 0.00009 0.00005 -0.00000 -0.00005 0.00009 -0.00003 -0.00005 -0.00005 -0.00074 -0.00001 -0.00087 0.00001 -0.00057 0.00006 -0.00087 -0.00104 0.00001 0.00005 -0.00000 -0.00088 0.00002 0.00000 -0.00094 -0.00002 0.00007 0.00001 -0.00001 -0.00003 0.00001 -0.00000 0.00003 0.00000 0.00041 0.00008 0.00044 0.00004 0.00008 -0.00008 -0.00080 0.00011 0.00004 -0.00026 -0.00001 0.00059 0.00007 0.00001 -0.00018 0.00067 -0.00002 0.00016 0.00001 0.00035 0.00036 0.00001 -0.00068 -0.00008 -0.00016 -0.00014 -0.00071 0.00023 -0.00003 -0.00053 -0.00055 -0.00052 -0.00014 0.00041 -0.00016 0.00039 -0.00017 0.00038 0.00006 0.00022 -0.00041 0.00064 0.00002 0.00016 0.00001 0.00016 0.00001 0.00026 0.00048 -0.00028 -0.00026 0.00055 0.00067 0.00041 0.00053 -0.00005 -0.00009 -0.00033 -0.00034 2.67298 2.74142 2.69338 2.70837 3.49318 1.82201 3.37657 1.82392 3.43231 1.85453 3.94417 4.04812 1.83654 1.85320 1.83411 3.47167 1.84098 1.83367 3.81719 1.84042 1.85832 1.83622 1.86126 1.90236 1.98219 1.87966 1.95301 1.88257 2.24038 1.95944 1.98654 2.00342 2.61272 2.22193 1.95581 1.67822 1.79697 1.53553 1.80708 1.51560 1.57572 1.82701 1.42851 1.89855 1.82971 1.61207 1.79979 3.10824 2.93328 2.84361 3.05657 3.05278 3.29903 3.05840 3.38642 3.22806 3.03995 -1.52078 0.49206 2.60289 1.05566 -2.91440 -1.05282 1.26030 -3.11718 -0.80405 0.12015 1.11970 -0.78232 -2.90345 1.47771 -2.29199 -0.89385 -0.44283 0.95532 1.07199 -0.27348 -1.08207 -1.47382 -0.04943 1.78431 -1.77759 0.05615 0.47444 -1.36408 1.90820 0.07924 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000011 0.001316 0.000571 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.778059e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 7 8 8 9 9 9 10 10 11 12 12 13 16 18 20 2 3 4 5 21 6 19 18 10 16 12 13 20 11 14 18 13 15 16 17 19 21 1.4144 1.4507 1.4253 1.4332 1.8489 0.9642 1.7873 0.9652 1.8166 0.9813 2.0876 2.1427 0.9718 0.9806 0.9706 1.8376 0.9742 0.9703 2.0205 0.9739 0.9833 0.9717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 12 13 8 8 11 9 13 9 8 8 13 7 7 11 9 1 1 1 1 1 1 4 5 5 5 9 9 10 10 10 12 12 13 16 16 16 18 18 18 20 3 4 5 4 5 5 21 6 19 19 20 20 11 14 14 15 15 16 13 17 17 11 19 19 21 106.6429 108.9989 113.5706 107.6969 111.8975 107.8632 128.341 112.2635 113.7954 114.7855 149.6934 127.3115 112.1054 96.1485 102.957 87.9944 103.5389 86.8033 90.2783 104.6795 81.8581 108.7402 104.8358 92.3559 103.1199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 10 10 12 5 4 10 10 12 5 8 11 13 19 21 8 11 13 19 16 18 16 18 20 16 18 16 18 4 1 1 9 8 4 1 1 9 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.0438 162.9264 175.1671 174.9164 189.0294 175.2417 194.0685 184.941 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 3 5 2 2 3 3 4 4 1 1 1 6 6 11 11 14 14 20 20 12 13 8 8 14 14 15 15 9 1 1 1 1 1 1 1 1 1 4 5 5 5 5 10 10 10 10 9 9 9 9 10 10 10 10 12 12 13 4 4 4 5 5 5 5 5 5 20 18 18 18 18 16 16 16 16 12 13 20 20 18 18 18 18 16 16 16 21 21 21 6 19 6 19 6 19 9 7 11 7 11 13 17 13 17 15 16 21 21 7 19 7 19 8 17 8 -87.1042 28.2247 149.1643 60.4929 -167.0064 -60.3132 72.1875 -178.5913 -46.0906 6.8806 64.1417 -44.8 -166.3924 84.6658 -131.331 -51.2143 -25.3817 54.735 61.4052 -15.6972 -61.9816 -84.4289 -2.8638 102.1949 -101.8717 3.187 27.1864 -78.1506 109.3508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0199591724 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7856,-.3194,.0555;-3.0944,.1679,-.0827;-.9525,.4716,-.7865;-1.3724,-.1427,1.3933;-1.6791,-1.7239,-.2464;-1.9217,-1.9214,-1.1565;1.1426,-2.2634,.9618;2.7216,.2866,-.7417;.9434,2.118,1.4761;1.8996,-.9013,-1.7193;1.5891,-1.5646,-1.0628;.9472,2.7805,-.4589;1.7632,2.2463,-.4944;1.1049,-.3986,-1.925;.2506,2.1388,-.6372;3.1142,1.0027,-.1945;2.7637,.8411,.6887;.8891,-2.6495,.1176;-.0455,-2.3762,.0009;.9652,1.5224,2.2387;.2682,.8879,2.0401; 0.000000 1.403391 0.000000 1.424395 2.274940 0.000000 1.411268 2.289179 2.303324 0.000000 1.440528 2.368322 2.374894 2.298506 0.000000 2.013361 2.625494 2.608231 3.157018 0.962278 0.000000 3.629763 4.995491 3.863494 3.318012 3.116593 3.740913 0.000000 4.617130 5.854409 3.678995 4.637223 4.863487 5.158241 3.449306 0.000000 3.925134 4.747259 3.379921 3.237414 4.960343 5.608539 4.416006 3.381514 0.000000 4.131476 5.362941 3.299867 4.579278 3.956366 3.994948 3.101098 1.744234 4.498945 0.000000 3.766983 5.088978 3.268391 4.101881 3.372423 3.530183 2.187926 2.193718 4.519348 0.983507 0.000000 4.164494 4.827214 3.007848 4.166187 5.218523 5.552068 5.243896 3.073812 2.045268 4.006406 4.433626 0.000000 4.413625 5.299611 3.257279 4.370779 5.260626 5.602413 4.779536 2.195528 2.138094 3.380287 3.857027 0.975964 0.000000 3.504838 4.620491 2.507256 4.148994 3.510650 3.474166 3.437013 2.117434 4.234015 0.962574 1.528872 3.504479 3.078282 0.000000 3.266367 3.921871 2.061347 3.458715 4.335571 4.633978 4.767817 3.089862 2.224005 3.623787 3.960781 0.963769 1.523107 2.970962 0.000000 5.081259 6.265494 4.143732 4.895242 5.514822 5.902245 3.986474 0.983095 2.957549 2.724991 3.109823 2.815418 1.860594 2.999337 3.112361 0.000000 4.737518 5.946884 4.015262 4.309541 5.214626 5.743605 3.512946 1.534681 2.358786 3.095292 3.199188 2.894447 2.091710 3.334668 3.123650 0.963802 0.000000 3.547890 4.883302 3.735034 3.609217 2.754098 3.170844 0.962359 3.566089 4.957612 2.729723 1.749410 5.460908 5.010813 3.047206 4.889313 4.288047 4.003109 0.000000 2.694652 3.971781 3.090742 2.947534 1.776274 2.250872 1.532269 3.911385 4.832392 2.986293 2.112452 5.271539 4.988488 2.990597 4.569474 4.630274 4.326206 0.980784 0.000000 3.965547 4.868647 3.732699 2.991949 4.868968 5.632134 3.999315 3.673575 0.967885 4.734229 4.562791 2.976627 2.937849 4.587648 3.026745 3.287689 2.470112 4.680832 4.607437 0.000000 3.100727 4.041260 3.106912 2.042598 3.980216 4.786028 3.443619 3.757606 1.512347 4.471679 4.169923 3.207545 3.241069 4.251806 2.955170 3.620326 2.838367 4.073767 3.861534 0.963228 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:1.7988,-.3591,-.166;2.8001,-1.2083,-.6619;.6896,-.4553,-1.0544;1.3989,-.8204,1.1064;2.2483,1.0006,-.0098;2.5157,1.3953,-.8457;-.0801,2.0769,1.7603;-2.604,1.0203,-.3401;-1.6199,-1.9703,.8937;-1.4141,2.0871,-1.0392;-.8417,2.3252,-.2757;-1.9578,-1.8814,-1.1215;-2.495,-1.1106,-.8574;-.8928,1.4338,-1.5168;-1.0706,-1.5162,-1.213;-3.2285,.3544,.0245;-2.8104,.0654,.8434;.2747,2.6087,1.041;1.0188,2.0731,.6925;-1.3751,-1.7069,1.7923;-.4912,-1.3412,1.6795; 0.9259722 0.6248397 0.5006030 -24.63606 -24.63362 -24.63011 -19.12248 -19.12052 -19.11662 -19.11650 -19.11616 -19.10796 -6.84003 -1.19096 -1.14739 -1.14297 -1.02241 -1.01536 -1.00800 -1.00256 -0.99668 -0.99260 -0.56733 -0.53166 -0.53072 -0.52697 -0.52554 -0.51972 -0.51635 -0.49270 -0.48766 -0.42882 -0.41859 -0.41228 -0.40739 -0.40117 -0.39821 -0.39740 -0.39264 -0.37923 -0.37752 -0.36072 -0.34804 -0.32298 -0.32196 -0.31912 -0.31511 -0.31388 -0.30896 -0.00510 0.02371 0.02988 0.03278 0.07277 0.07675 0.08471 0.09847 0.11272 0.12566 0.13099 0.13847 0.14299 0.14835 0.15648 0.16260 0.17187 0.18165 0.19003 0.19827 0.20133 0.20505 0.21117 0.21321 0.22242 0.22733 0.23212 0.23775 0.24545 0.24774 0.25735 0.26323 0.27320 0.27509 0.27769 0.28992 0.29361 0.29871 0.30956 0.31940 0.32827 0.34502 0.35328 0.36053 0.38373 0.39638 0.40624 0.42446 0.44078 0.44298 0.46847 0.47692 0.49651 0.50796 0.51467 0.53344 0.54115 0.54287 0.54495 0.55939 0.58057 0.58505 0.59679 0.63167 0.64738 0.65670 0.66253 0.67765 0.68419 0.75630 0.93725 0.95893 0.97012 0.97360 0.97713 0.98995 0.99812 1.00486 1.02111 1.03424 1.03802 1.04055 1.04678 1.06527 1.07470 1.09103 1.09841 1.12325 1.13406 1.17926 1.24047 1.25035 1.26532 1.26704 1.28360 1.29688 1.32135 1.32912 1.34354 1.34713 1.35756 1.36239 1.37545 1.38003 1.38854 1.40343 1.41509 1.42722 1.43527 1.43967 1.45381 1.46899 1.47712 1.49587 1.50978 1.52129 1.52939 1.54837 1.56653 1.59400 1.60127 1.65982 1.66507 1.68021 1.69964 1.72770 1.74765 1.76259 1.78761 1.79842 1.99036 1.99972 2.02377 2.04846 2.06922 2.09851 2.13993 2.15852 2.18543 2.21578 2.25879 2.29666 2.32073 2.34287 2.38657 2.42853 2.47734 2.55513 2.61061 2.62703 2.66276 2.67033 2.68903 2.72589 2.73554 2.76304 2.77430 2.81517 3.08339 3.08460 3.10815 3.10995 3.12690 3.13370 3.14597 3.14837 3.15290 3.16029 3.17235 3.18112 3.23655 3.32039 3.33119 3.34683 3.35573 3.38607 3.51841 3.66133 3.70674 3.71728 3.73067 3.78000 3.80042 3.80984 3.81549 3.83262 3.84187 3.84834 3.86363 3.88829 3.90510 3.91708 3.92800 3.93316 3.94646 3.97334 3.98724 4.11403 4.23935 4.26407 4.37458 4.66069 4.68235 4.98505 5.01059 5.02848 5.03226 5.05941 5.08040 5.30964 5.32349 5.37209 5.41436 5.42762 5.44469 5.57057 5.67851 5.68205 5.69690 5.70043 5.72255 6.30432 6.32241 6.37294 6.39780 6.42667 6.46991 6.48991 6.61006 6.63108 14.57742 49.89070 49.90330 49.91348 49.92482 49.94226 49.95926 66.83646 66.84294 66.84897 1-A. 1.4048 3.8249 -0.5835 4.1163 -102.1459 -90.9564 -71.3084 3.5276 -5.9141 0.2554 -14.0090 -2.8195 16.8285 3.5276 -5.9141 0.2554 47.6117 -22.8064 -8.9809 27.1061 21.7955 2.7183 16.8429 23.7387 -3.8254 -17.9485 -1857.5082 -1140.5373 -457.0772 64.0833 -36.9654 -29.9439 -14.5621 3.8167 35.0641 -473.5377 -345.8762 -287.4837 -25.7319 -41.0111 -29.5272 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:-1.4981,-.3299,.0619;-2.7333,.3361,.2391;-.7568,.4262,-.9296;-.7644,-.2794,1.2828;-1.6377,-1.7069,-.3105;-2.1089,-1.8137,-1.1448;1.019,-3.0664,.771;2.664,.3584,-.3977;.8233,2.3971,1.3397;1.7711,-.8085,-1.466;1.5549,-1.6439,-1.0002;.8195,2.8277,-.703;1.6742,2.3665,-.6266;.9265,-.3305,-1.459;.1816,2.1058,-.8193;3.0589,1.0959,.1153;2.5007,1.1707,.9098;.7628,-3.0731,-.1595;-.1228,-2.6463,-.18;.9946,1.774,2.0655;.3823,1.0432,1.878; 0.000000 1.414435 0.000000 1.450713 2.297949 0.000000 1.425304 2.311868 2.322316 0.000000 1.433233 2.382448 2.389476 2.310603 0.000000 2.007703 2.631821 2.625245 3.170999 0.964168 0.000000 3.785086 5.093079 4.271335 3.348120 3.174225 3.876009 0.000000 4.243574 5.434737 3.462550 3.871023 4.772542 5.296864 3.975065 0.000000 3.802418 4.255400 3.395726 3.112542 5.061847 5.701025 5.496564 3.250103 0.000000 3.640283 4.950489 2.864052 3.776933 3.709787 4.021030 3.266217 1.816603 4.364231 0.000000 3.489336 4.883099 3.103936 3.528952 3.266822 3.670583 2.334084 2.366953 4.726605 0.980645 0.000000 3.990869 4.440503 2.881487 4.013306 5.172442 5.505751 6.078894 3.097197 2.087625 3.835287 4.541400 0.000000 4.220038 4.929340 3.125144 4.073564 5.259416 5.661740 5.647965 2.250462 2.142723 3.285549 4.029601 0.974198 0.000000 2.862147 4.089220 1.919970 3.221720 3.128677 3.393006 3.530844 2.149360 3.909370 0.970573 1.526597 3.249117 2.919911 0.000000 3.087208 3.570517 1.927105 3.317133 4.255049 4.551384 5.475639 3.064914 2.271109 3.382063 3.997435 0.970332 1.527482 2.626731 0.000000 4.775197 5.843166 4.012504 4.227616 5.485894 6.063039 4.681475 0.981345 2.861939 2.790256 3.318618 2.946830 2.020465 3.010016 3.189482 0.000000 4.354395 5.342335 3.814276 3.592018 5.186050 5.863113 4.490830 1.547889 2.121949 3.177052 3.530539 2.858873 2.115048 3.215985 3.040151 0.973922 0.000000 3.561738 4.899425 3.892037 3.495396 2.766185 3.286924 0.965175 3.930197 5.672323 2.802175 1.837594 5.926056 5.535228 3.039340 5.253086 4.767435 4.708864 0.000000 2.704719 3.985566 3.225603 2.855461 1.787264 2.359822 1.544201 4.103881 5.351713 2.935744 2.119497 5.579075 5.343916 2.846063 4.804612 4.920857 4.758101 0.983342 0.000000 3.828125 4.393267 3.722215 2.814828 4.968978 5.727974 5.010581 3.295141 0.971849 4.443399 4.625460 2.967464 2.839056 4.105548 3.015524 2.919694 1.991933 5.338462 5.082312 0.000000 2.952869 3.590681 3.092066 1.848902 4.053697 4.848218 4.303429 3.294445 1.522289 4.066890 4.108461 3.168146 3.113345 3.649422 2.905994 3.205318 2.332572 4.608709 4.254710 0.971682 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:1.3957,-.8751,-.074;1.7938,-2.2257,-.2082;.4083,-.6284,-1.1078;.7545,-.7034,1.1873;2.4854,.0533,-.1433;2.9528,.0058,-.9852;1.4764,2.5466,1.5422;-2.0102,1.6553,-.146;-2.2522,-1.431,.8437;-.4845,2.0919,-1.03;.2221,2.3927,-.4202;-2.4094,-1.2195,-1.2272;-2.6986,-.334,-.9419;-.2201,1.1813,-1.2371;-1.4426,-1.1436,-1.2586;-2.843,1.3022,.2346;-2.5541,.6681,.915;1.7276,2.6041,.6121;2.0589,1.7066,.3847;-1.9877,-1.0699,1.7063;-1.0278,-.9525,1.6113; 0.9233034 0.6902572 0.5242263 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 295 295 295 295 MxSgAt= 21 MxSgA2= 21. 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= 2.56D-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 5.52693597e-01 1.50481785e+00 -2.29562441e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.002131073 -0.005684538 -0.001747955 -0.010216327 0.003210068 -0.001000147 0.006943332 0.004673791 -0.004714371 0.004593497 0.002495945 0.008463385 0.001171566 -0.003840785 0.000254471 -0.000932765 0.000344917 -0.001736741 0.001494425 0.000603687 0.003318280 -0.000171255 -0.001743652 -0.001512831 0.000586300 0.002865499 -0.003870171 0.002755409 -0.000149106 -0.001598342 -0.000512175 -0.001689194 0.001018235 0.000268247 0.003465805 0.001456989 0.003116570 -0.001192736 -0.000170103 -0.003855048 0.002262394 -0.001243492 -0.004875699 -0.003513730 -0.001048020 0.001913984 0.002524390 -0.000836546 -0.000784704 0.000019357 0.004084975 0.002194249 -0.002378948 -0.001218459 -0.004260437 0.001600588 -0.000360213 0.003237174 0.000353120 0.003398025 -0.004797415 -0.004226872 -0.000936968 0.010216327 0.003169068 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.142658738663 -783.142660256407 -0.000001517743 -783.142660251127 0.000000005280 -783.142660276355 -0.000000025229 -783.142660276528 -0.000000000172 -783.142660276547 -0.000000000019 -783.142660277 6 7.806426690125e+02 -3.191265543483e+03 9.678055151398e+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) PT15104.600S Wed Jun 28 09:11:39 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 0.994083 -0.457799 -0.499853 -0.502526 -0.809353 0.315516 0.303945 0.440987 0.336716 -0.735349 0.427024 -0.738701 0.384889 0.308671 0.346085 -0.774106 0.329528 -0.720502 0.413679 -0.708307 0.345371 -1.00000 -24.64411 -24.64303 -24.63435 -19.12139 -19.11915 -19.11818 -19.11641 -19.11296 -19.11015 -6.85064 -1.19377 -1.15314 -1.14713 -1.01662 -1.01439 -1.00437 -1.00202 -0.99698 -0.99101 -0.57441 -0.53666 -0.53155 -0.52731 -0.52388 -0.51710 -0.51161 -0.49480 -0.48892 -0.43535 -0.42596 -0.41458 -0.40637 -0.40241 -0.39823 -0.39368 -0.39280 -0.38157 -0.37855 -0.36666 -0.35291 -0.32335 -0.32116 -0.31687 -0.31434 -0.31314 -0.31087 -0.00299 0.02433 0.02857 0.03562 0.07629 0.08254 0.09300 0.10210 0.11485 0.13045 0.13388 0.14387 0.14440 0.14944 0.15528 0.16431 0.17380 0.17976 0.19635 0.20090 0.20190 0.20835 0.21074 0.21425 0.22006 0.22653 0.22903 0.23681 0.24496 0.25416 0.25873 0.26676 0.27028 0.27517 0.27882 0.28411 0.28852 0.29448 0.30627 0.31925 0.33181 0.33974 0.34848 0.35211 0.38330 0.39346 0.41526 0.41908 0.43465 0.47117 0.47873 0.48714 0.49220 0.50791 0.52212 0.53434 0.54082 0.54506 0.55430 0.56127 0.56364 0.59750 0.61062 0.62604 0.63229 0.64962 0.65997 0.67866 0.68394 0.77159 0.93687 0.95969 0.97100 0.97313 0.98572 0.98876 0.99956 1.01952 1.02309 1.02771 1.03094 1.03813 1.05770 1.06453 1.07175 1.08404 1.08987 1.11841 1.13335 1.18329 1.22609 1.24826 1.25290 1.26953 1.29694 1.30736 1.32506 1.32672 1.34384 1.34736 1.35552 1.36962 1.38169 1.38561 1.38997 1.40603 1.40852 1.41677 1.43252 1.44408 1.44950 1.45959 1.47198 1.49107 1.50298 1.51643 1.53106 1.55224 1.56223 1.57831 1.61370 1.65139 1.67749 1.70274 1.71896 1.73520 1.73721 1.77390 1.78247 1.80596 1.98349 2.02298 2.03372 2.05761 2.10989 2.14988 2.15704 2.19085 2.20211 2.25116 2.27217 2.28811 2.30810 2.33392 2.38803 2.40647 2.44335 2.57991 2.59279 2.59949 2.63658 2.64174 2.68925 2.70939 2.72702 2.73650 2.77188 2.79686 3.07803 3.08743 3.11425 3.11936 3.12089 3.12825 3.14207 3.14907 3.15617 3.16227 3.17919 3.18727 3.23425 3.31780 3.33137 3.33888 3.37099 3.39533 3.52228 3.65067 3.69436 3.72541 3.77404 3.78285 3.79883 3.80680 3.81310 3.83110 3.83619 3.85472 3.85826 3.88080 3.90131 3.92005 3.93150 3.93686 3.94276 3.96056 3.96904 4.09546 4.20722 4.23664 4.34985 4.64766 4.66926 5.00075 5.02379 5.02758 5.04013 5.05029 5.06778 5.29853 5.30319 5.38221 5.39302 5.40934 5.47236 5.56472 5.66555 5.66803 5.68401 5.69508 5.72728 6.29898 6.32611 6.37148 6.40907 6.45255 6.49133 6.54694 6.63367 6.65417 14.54683 49.88917 49.89130 49.90517 49.91599 49.93340 49.95222 66.83259 66.84470 66.85431 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 0.980441 -0.455171 -0.497602 -0.470810 -0.781142 0.321658 0.305742 0.427706 0.331843 -0.753428 0.410552 -0.722849 0.352101 0.310301 0.350407 -0.797643 0.361951 -0.710083 0.397168 -0.707530 0.346386 -1.00000 1.82245185e+00 5.15588482e-01 4.55537012e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6322 1.3105 0.0116 4.8140 -94.6172 -91.1754 -71.4238 4.0079 -3.4431 5.7887 -8.8784 -5.4366 14.3150 4.0079 -3.4431 5.7887 76.5895 -24.1095 -0.5134 -1.7119 -9.0527 -16.9681 35.4138 15.5496 18.5544 3.3862 -1607.4862 -1095.8243 -432.0512 24.6110 -53.8899 -17.1795 36.3204 16.3148 42.9916 -531.5661 -330.9978 -235.5122 -19.1376 -1.0920 -19.8117 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.1426603 5.661E-9 2.013E-5 -6.8149183,-1.2309289,8.0458471,-2.9179774,6.5742598,-3.5301474 C01 [X(B1F3H11O6)] -0.9364321 -1.6272371 -0.2497544 -0.000048950 0.000026387 0.000072058 0.000027761 -0.000010229 0.000007226 0.000016478 0.000020138 -0.000015262 0.000014107 0.000006307 -0.000011776 0.000020959 -0.000034729 0.000005920 -0.000010943 0.000009034 0.000006879 -0.000011490 -0.000020261 -0.000002294 0.000003698 -0.000034700 -0.000012300 -0.000005564 0.000037311 -0.000000913 -0.000000954 0.000025458 -0.000034568 -0.000008081 -0.000006208 0.000012336 0.000003091 0.000001108 0.000010347 0.000016462 -0.000011246 0.000009908 -0.000021504 -0.000005500 -0.000007023 -0.000005801 -0.000006214 0.000012067 -0.000015677 0.000007311 -0.000012017 0.000013976 -0.000000424 -0.000012423 0.000033644 0.000026309 -0.000011554 -0.000042487 0.000016103 -0.000004722 0.000017212 -0.000024394 -0.000007942 0.000004063 -0.000021561 -0.000003947 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:-1.4981,-.3299,.0619;-2.7333,.3361,.2391;-.7568,.4262,-.9296;-.7644,-.2794,1.2828;-1.6377,-1.7069,-.3105;-2.1089,-1.8137,-1.1448;1.019,-3.0664,.771;2.664,.3584,-.3977;.8233,2.3971,1.3397;1.7711,-.8085,-1.466;1.5549,-1.6439,-1.0002;.8195,2.8277,-.703;1.6742,2.3665,-.6266;.9265,-.3305,-1.459;.1816,2.1058,-.8193;3.0589,1.0959,.1153;2.5007,1.1707,.9098;.7628,-3.0731,-.1595;-.1228,-2.6463,-.18;.9946,1.774,2.0655;.3823,1.0432,1.878; Gaussian 16 GINC-CIBELES2-245 LAMSABHI Optimization acidity/ CONF54 water EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4981,-.3299,.0619;-2.7333,.3361,.2391;-.7568,.4262,-.9296;-.7644,-.2794,1.2828;-1.6377,-1.7069,-.3105;-2.1089,-1.8137,-1.1448;1.019,-3.0664,.771;2.664,.3584,-.3977;.8233,2.3971,1.3397;1.7711,-.8085,-1.466;1.5549,-1.6439,-1.0002;.8195,2.8277,-.703;1.6742,2.3665,-.6266;.9265,-.3305,-1.459;.1816,2.1058,-.8193;3.0589,1.0959,.1153;2.5007,1.1707,.9098;.7628,-3.0731,-.1595;-.1228,-2.6463,-.18;.9946,1.774,2.0655;.3823,1.0432,1.878; Optimization acidity/ CONF54 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/water/CONF54/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 7 8 8 9 9 9 10 10 11 12 12 13 16 18 20 2 3 4 5 21 6 19 18 10 16 12 13 20 11 14 18 13 15 16 17 19 21 1.4144 1.4507 1.4253 1.4332 1.8489 0.9642 1.7873 0.9652 1.8166 0.9813 2.0876 2.1427 0.9718 0.9806 0.9706 1.8376 0.9742 0.9703 2.0205 0.9739 0.9833 0.9717 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 12 13 8 8 11 9 13 9 8 8 13 7 7 11 9 1 1 1 1 1 1 4 5 5 5 9 9 10 10 10 12 12 13 16 16 16 18 18 18 20 3 4 5 4 5 5 21 6 19 19 20 20 11 14 14 15 15 16 13 17 17 11 19 19 21 106.6429 108.9989 113.5706 107.6969 111.8975 107.8632 128.341 112.2635 113.7954 114.7855 149.6934 127.3115 112.1054 96.1485 102.957 87.9944 103.5389 86.8033 90.2783 104.6795 81.8581 108.7402 104.8358 92.3559 103.1199 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 10 10 12 5 4 10 10 12 5 4 8 11 13 19 21 8 11 13 19 21 16 18 16 18 20 16 18 16 18 20 4 1 1 9 8 4 1 1 9 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.069 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.0438 162.9264 175.1671 174.9164 189.0294 175.2417 194.0685 184.941 174.1782 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 3 5 2 2 3 3 4 4 1 1 1 6 6 11 11 14 14 20 20 12 13 8 8 14 14 15 15 9 9 1 1 1 1 1 1 1 1 1 4 5 5 5 5 10 10 10 10 9 9 9 9 10 10 10 10 12 12 13 13 4 4 4 5 5 5 5 5 5 20 18 18 18 18 16 16 16 16 12 13 20 20 18 18 18 18 16 16 16 16 21 21 21 6 19 6 19 6 19 9 7 11 7 11 13 17 13 17 15 16 21 21 7 19 7 19 8 17 8 17 -87.1042 28.2247 149.1643 60.4929 -167.0064 -60.3132 72.1875 -178.5913 -46.0906 6.8806 64.1417 -44.8 -166.3924 84.6658 -131.331 -51.2143 -25.3817 54.735 61.4052 -15.6972 -61.9816 -84.4289 -2.8638 102.1949 -101.8717 3.187 27.1864 -78.1506 109.3508 4.5594 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00051 0.00095 0.00113 0.00150 0.00162 0.00195 0.00368 0.00380 0.00471 0.00552 0.00655 0.00691 0.00721 0.00833 0.00878 0.01011 0.01158 0.01191 0.01325 0.01419 0.01553 0.01705 0.01855 0.01985 0.02193 0.02602 0.03209 0.03723 0.05759 0.05923 0.06568 0.07064 0.07490 0.08174 0.08346 0.08902 0.11496 0.11904 0.14197 0.15569 0.19163 0.22387 0.25717 0.29181 0.35592 0.39619 0.45776 0.46127 0.46701 0.47148 0.47494 0.49601 0.50060 0.50111 0.52491 0.52707 0.52848 Angle between quadratic step and forces= 63.89 degrees. 1 2 3 0.00275240 0.00000553 0.00000000 0.00000372 0.00000056 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.67289 2.74145 2.69344 2.70842 3.49392 1.82201 3.37744 1.82392 3.43288 1.85447 3.94504 4.04916 1.83653 1.85315 1.83412 3.47255 1.84097 1.83366 3.81812 1.84045 1.85825 1.83621 1.86127 1.90239 1.98218 1.87967 1.95298 1.88257 2.23997 1.95937 1.98610 2.00339 2.61264 2.22201 1.95661 1.67811 1.79694 1.53579 1.80709 1.51500 1.57565 1.82700 1.42869 1.89787 1.82973 1.61191 1.79978 3.10789 2.93292 2.84360 3.05724 3.05287 3.29919 3.05854 3.38713 3.22783 3.03998 -1.52026 0.49261 2.60341 1.05580 -2.91481 -1.05266 1.25991 -3.11701 -0.80443 0.12009 1.11948 -0.78191 -2.90410 1.47770 -2.29216 -0.89386 -0.44299 0.95531 1.07172 -0.27397 -1.08178 -1.47356 -0.04998 1.78364 -1.77800 0.05562 0.47449 -1.36399 1.90853 0.07958 -0.00003 0.00003 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00004 0.00002 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 0.00017 -0.00005 0.00012 -0.00221 0.00001 -0.00163 -0.00000 -0.00108 0.00012 0.00300 0.00103 -0.00003 0.00010 0.00002 -0.00188 0.00012 0.00000 -0.00416 0.00002 0.00013 0.00005 0.00004 0.00011 0.00004 -0.00008 -0.00006 -0.00006 0.00027 -0.00006 -0.00019 0.00073 -0.00371 -0.00307 -0.00421 0.00077 -0.00009 -0.00078 -0.00011 0.00132 0.00111 0.00013 0.00001 0.00448 0.00003 0.00021 0.00016 -0.00032 0.00005 0.00063 -0.00052 0.00165 0.00018 -0.00048 -0.00236 0.00003 0.00172 -0.00444 -0.00437 -0.00452 -0.00038 0.00044 -0.00042 0.00040 -0.00025 0.00057 0.00562 0.00135 -0.00332 0.00166 -0.00300 0.00074 0.00100 0.00014 0.00040 -0.00088 -0.00180 0.00011 0.00078 0.00241 0.00279 0.00218 0.00256 0.00157 0.00169 0.00095 0.00098 -0.00023 0.00017 -0.00005 0.00012 -0.00221 0.00001 -0.00163 -0.00000 -0.00108 0.00012 0.00300 0.00104 -0.00002 0.00010 0.00002 -0.00188 0.00012 0.00000 -0.00416 0.00002 0.00013 0.00005 0.00004 0.00011 0.00004 -0.00008 -0.00006 -0.00006 0.00027 -0.00006 -0.00019 0.00073 -0.00371 -0.00307 -0.00421 0.00077 -0.00009 -0.00078 -0.00011 0.00132 0.00111 0.00013 0.00001 0.00448 0.00003 0.00021 0.00016 -0.00032 0.00005 0.00063 -0.00052 0.00165 0.00018 -0.00048 -0.00236 0.00003 0.00172 -0.00444 -0.00437 -0.00452 -0.00038 0.00044 -0.00042 0.00040 -0.00025 0.00057 0.00562 0.00135 -0.00332 0.00166 -0.00300 0.00074 0.00100 0.00014 0.00040 -0.00088 -0.00180 0.00011 0.00078 0.00241 0.00279 0.00218 0.00256 0.00157 0.00169 0.00095 0.00098 2.67266 2.74162 2.69339 2.70854 3.49171 1.82202 3.37581 1.82392 3.43180 1.85459 3.94804 4.05019 1.83650 1.85325 1.83414 3.47067 1.84109 1.83366 3.81396 1.84047 1.85838 1.83626 1.86131 1.90250 1.98222 1.87958 1.95292 1.88251 2.24025 1.95931 1.98591 2.00412 2.60893 2.21893 1.95240 1.67887 1.79685 1.53501 1.80699 1.51632 1.57676 1.82714 1.42871 1.90236 1.82976 1.61212 1.79994 3.10757 2.93297 2.84423 3.05672 3.05451 3.29937 3.05806 3.38477 3.22786 3.04170 -1.52469 0.48824 2.59889 1.05542 -2.91438 -1.05308 1.26031 -3.11726 -0.80387 0.12571 1.12083 -0.78523 -2.90243 1.47469 -2.29142 -0.89285 -0.44285 0.95571 1.07085 -0.27576 -1.08168 -1.47279 -0.04757 1.78643 -1.77581 0.05818 0.47606 -1.36229 1.90948 0.08055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000011 0.007946 0.002754 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.716737e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 659.6872935613 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) -0.0209953616 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.414435 0.000000 1.450713 2.297949 0.000000 1.425304 2.311868 2.322316 0.000000 1.433233 2.382448 2.389476 2.310603 0.000000 2.007703 2.631821 2.625245 3.170999 0.964168 0.000000 3.785086 5.093079 4.271335 3.348120 3.174225 3.876009 0.000000 4.243574 5.434737 3.462550 3.871023 4.772542 5.296864 3.975065 0.000000 3.802418 4.255400 3.395726 3.112542 5.061847 5.701025 5.496564 3.250103 0.000000 3.640283 4.950489 2.864052 3.776933 3.709787 4.021030 3.266217 1.816603 4.364231 0.000000 3.489336 4.883099 3.103936 3.528952 3.266822 3.670583 2.334084 2.366953 4.726605 0.980645 0.000000 3.990869 4.440503 2.881487 4.013306 5.172442 5.505751 6.078894 3.097197 2.087625 3.835287 4.541400 0.000000 4.220038 4.929340 3.125144 4.073564 5.259416 5.661740 5.647965 2.250462 2.142723 3.285549 4.029601 0.974198 0.000000 2.862147 4.089220 1.919970 3.221720 3.128677 3.393006 3.530844 2.149360 3.909370 0.970573 1.526597 3.249117 2.919911 0.000000 3.087208 3.570517 1.927105 3.317133 4.255049 4.551384 5.475639 3.064914 2.271109 3.382063 3.997435 0.970332 1.527482 2.626731 0.000000 4.775197 5.843166 4.012504 4.227616 5.485894 6.063039 4.681475 0.981345 2.861939 2.790256 3.318618 2.946830 2.020465 3.010016 3.189482 0.000000 4.354395 5.342335 3.814276 3.592018 5.186050 5.863113 4.490830 1.547889 2.121949 3.177052 3.530539 2.858873 2.115048 3.215985 3.040151 0.973922 0.000000 3.561738 4.899425 3.892037 3.495396 2.766185 3.286924 0.965175 3.930197 5.672323 2.802175 1.837594 5.926056 5.535228 3.039340 5.253086 4.767435 4.708864 0.000000 2.704719 3.985566 3.225603 2.855461 1.787264 2.359822 1.544201 4.103881 5.351713 2.935744 2.119497 5.579075 5.343916 2.846063 4.804612 4.920857 4.758101 0.983342 0.000000 3.828125 4.393267 3.722215 2.814828 4.968978 5.727974 5.010581 3.295141 0.971849 4.443399 4.625460 2.967464 2.839056 4.105548 3.015524 2.919694 1.991933 5.338462 5.082312 0.000000 2.952869 3.590681 3.092066 1.848902 4.053697 4.848218 4.303429 3.294445 1.522289 4.066890 4.108461 3.168146 3.113345 3.649422 2.905994 3.205318 2.332572 4.608709 4.254710 0.971682 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:1.3957,-.8751,-.074;1.7938,-2.2257,-.2082;.4083,-.6284,-1.1078;.7545,-.7034,1.1873;2.4854,.0533,-.1433;2.9528,.0058,-.9852;1.4764,2.5466,1.5422;-2.0102,1.6553,-.146;-2.2522,-1.431,.8437;-.4845,2.0919,-1.03;.2221,2.3927,-.4202;-2.4094,-1.2195,-1.2272;-2.6986,-.334,-.9419;-.2201,1.1813,-1.2371;-1.4426,-1.1436,-1.2586;-2.843,1.3022,.2346;-2.5541,.6681,.915;1.7276,2.6041,.6121;2.0589,1.7066,.3847;-1.9877,-1.0699,1.7063;-1.0278,-.9525,1.6113; 0.9233034 0.6902572 0.5242263 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= 2.56D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 295 295 295 295 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.142660276562 -783.142660277 1 7.806426674651e+02 -3.191265530088e+03 9.678055032919e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.18D+01 1.17D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 1.90D+00 1.68D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 3.51D-02 2.19D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 9.89D-05 8.31D-04. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 1.81D-07 4.43D-05. 44 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 2.33D-10 1.27D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 2.64D-13 4.89D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 3.77D-16 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 368 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.909 -0.108 84.380 -0.407 0.889 82.953 79.209 -0.419 79.033 -0.695 1.481 78.686 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3163.400S Wed Jun 28 09:18:15 2023 -24.64411 -24.64303 -24.63435 -19.12139 -19.11915 -19.11818 -19.11641 -19.11296 -19.11015 -6.85064 -1.19377 -1.15314 -1.14713 -1.01662 -1.01439 -1.00437 -1.00202 -0.99698 -0.99101 -0.57441 -0.53666 -0.53155 -0.52731 -0.52388 -0.51710 -0.51161 -0.49480 -0.48892 -0.43535 -0.42596 -0.41458 -0.40637 -0.40241 -0.39823 -0.39368 -0.39280 -0.38157 -0.37855 -0.36666 -0.35291 -0.32335 -0.32116 -0.31687 -0.31434 -0.31314 -0.31087 -0.00299 0.02433 0.02857 0.03562 0.07629 0.08254 0.09300 0.10210 0.11485 0.13045 0.13388 0.14387 0.14440 0.14944 0.15528 0.16431 0.17380 0.17976 0.19635 0.20090 0.20190 0.20835 0.21074 0.21425 0.22006 0.22653 0.22903 0.23681 0.24496 0.25416 0.25873 0.26676 0.27028 0.27517 0.27882 0.28411 0.28852 0.29448 0.30627 0.31925 0.33181 0.33974 0.34848 0.35211 0.38330 0.39346 0.41526 0.41908 0.43465 0.47117 0.47873 0.48714 0.49220 0.50791 0.52212 0.53434 0.54082 0.54506 0.55430 0.56127 0.56364 0.59750 0.61062 0.62604 0.63229 0.64962 0.65997 0.67866 0.68394 0.77159 0.93687 0.95969 0.97100 0.97313 0.98572 0.98876 0.99956 1.01952 1.02309 1.02771 1.03094 1.03813 1.05770 1.06453 1.07175 1.08404 1.08987 1.11841 1.13335 1.18329 1.22609 1.24826 1.25290 1.26953 1.29694 1.30736 1.32506 1.32672 1.34384 1.34736 1.35552 1.36962 1.38169 1.38561 1.38997 1.40603 1.40852 1.41677 1.43252 1.44408 1.44950 1.45959 1.47198 1.49107 1.50298 1.51643 1.53106 1.55224 1.56223 1.57831 1.61370 1.65139 1.67749 1.70274 1.71896 1.73520 1.73721 1.77390 1.78247 1.80596 1.98349 2.02298 2.03372 2.05761 2.10989 2.14988 2.15704 2.19085 2.20211 2.25116 2.27217 2.28811 2.30810 2.33392 2.38803 2.40647 2.44335 2.57991 2.59279 2.59949 2.63658 2.64174 2.68925 2.70939 2.72702 2.73650 2.77188 2.79686 3.07803 3.08743 3.11425 3.11936 3.12089 3.12825 3.14207 3.14907 3.15617 3.16227 3.17919 3.18727 3.23425 3.31780 3.33137 3.33888 3.37099 3.39533 3.52228 3.65067 3.69436 3.72541 3.77404 3.78285 3.79883 3.80680 3.81310 3.83110 3.83619 3.85472 3.85826 3.88080 3.90131 3.92005 3.93149 3.93686 3.94276 3.96056 3.96904 4.09546 4.20722 4.23664 4.34985 4.64766 4.66926 5.00075 5.02379 5.02758 5.04013 5.05029 5.06778 5.29853 5.30319 5.38221 5.39302 5.40934 5.47236 5.56472 5.66555 5.66803 5.68401 5.69508 5.72728 6.29898 6.32611 6.37148 6.40907 6.45255 6.49133 6.54694 6.63367 6.65417 14.54683 49.88917 49.89130 49.90517 49.91599 49.93340 49.95222 66.83259 66.84470 66.85431 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 0.980441 -0.455171 -0.497602 -0.470809 -0.781142 0.321658 0.305742 0.427706 0.331843 -0.753428 0.410552 -0.722849 0.352101 0.310301 0.350407 -0.797643 0.361951 -0.710083 0.397168 -0.707530 0.346386 -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 0.980441 -0.455171 -0.497602 -0.470809 -0.459484 -0.032575 -0.020341 -0.007985 -0.007172 -0.029302 -1.00000 1.82245194e+00 5.15588556e-01 4.55540839e-03 8.49092293e+01 -1.07770054e-01 8.43801434e+01 -4.07171036e-01 8.88521825e-01 8.29528083e+01 -2.4990 0.0007 0.0008 0.0010 8.7143 12.7024 25.1151 42.3169 50.3968 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4981,-.3299,.0619;-2.7333,.3361,.2391;-.7568,.4262,-.9296;-.7644,-.2794,1.2828;-1.6377,-1.7069,-.3105;-2.1089,-1.8137,-1.1448;1.019,-3.0664,.771;2.664,.3584,-.3977;.8233,2.3971,1.3397;1.7711,-.8085,-1.466;1.5549,-1.6439,-1.0002;.8195,2.8277,-.703;1.6742,2.3665,-.6266;.9265,-.3305,-1.459;.1816,2.1058,-.8193;3.0589,1.0959,.1153;2.5007,1.1707,.9098;.7628,-3.0731,-.1595;-.1228,-2.6463,-.18;.9946,1.774,2.0655;.3823,1.0432,1.878; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF54 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 659.6872935613 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) -0.0209953616 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414435 0.000000 1.450713 2.297949 0.000000 1.425304 2.311868 2.322316 0.000000 1.433233 2.382448 2.389476 2.310603 0.000000 2.007703 2.631821 2.625245 3.170999 0.964168 0.000000 3.785086 5.093079 4.271335 3.348120 3.174225 3.876009 0.000000 4.243574 5.434737 3.462550 3.871023 4.772542 5.296864 3.975065 0.000000 3.802418 4.255400 3.395726 3.112542 5.061847 5.701025 5.496564 3.250103 0.000000 3.640283 4.950489 2.864052 3.776933 3.709787 4.021030 3.266217 1.816603 4.364231 0.000000 3.489336 4.883099 3.103936 3.528952 3.266822 3.670583 2.334084 2.366953 4.726605 0.980645 0.000000 3.990869 4.440503 2.881487 4.013306 5.172442 5.505751 6.078894 3.097197 2.087625 3.835287 4.541400 0.000000 4.220038 4.929340 3.125144 4.073564 5.259416 5.661740 5.647965 2.250462 2.142723 3.285549 4.029601 0.974198 0.000000 2.862147 4.089220 1.919970 3.221720 3.128677 3.393006 3.530844 2.149360 3.909370 0.970573 1.526597 3.249117 2.919911 0.000000 3.087208 3.570517 1.927105 3.317133 4.255049 4.551384 5.475639 3.064914 2.271109 3.382063 3.997435 0.970332 1.527482 2.626731 0.000000 4.775197 5.843166 4.012504 4.227616 5.485894 6.063039 4.681475 0.981345 2.861939 2.790256 3.318618 2.946830 2.020465 3.010016 3.189482 0.000000 4.354395 5.342335 3.814276 3.592018 5.186050 5.863113 4.490830 1.547889 2.121949 3.177052 3.530539 2.858873 2.115048 3.215985 3.040151 0.973922 0.000000 3.561738 4.899425 3.892037 3.495396 2.766185 3.286924 0.965175 3.930197 5.672323 2.802175 1.837594 5.926056 5.535228 3.039340 5.253086 4.767435 4.708864 0.000000 2.704719 3.985566 3.225603 2.855461 1.787264 2.359822 1.544201 4.103881 5.351713 2.935744 2.119497 5.579075 5.343916 2.846063 4.804612 4.920857 4.758101 0.983342 0.000000 3.828125 4.393267 3.722215 2.814828 4.968978 5.727974 5.010581 3.295141 0.971849 4.443399 4.625460 2.967464 2.839056 4.105548 3.015524 2.919694 1.991933 5.338462 5.082312 0.000000 2.952869 3.590681 3.092066 1.848902 4.053697 4.848218 4.303429 3.294445 1.522289 4.066890 4.108461 3.168146 3.113345 3.649422 2.905994 3.205318 2.332572 4.608709 4.254710 0.971682 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:1.3957,-.8751,-.074;1.7938,-2.2257,-.2082;.4083,-.6284,-1.1078;.7545,-.7034,1.1873;2.4854,.0533,-.1433;2.9528,.0058,-.9852;1.4764,2.5466,1.5422;-2.0102,1.6553,-.146;-2.2522,-1.431,.8437;-.4845,2.0919,-1.03;.2221,2.3927,-.4202;-2.4094,-1.2195,-1.2272;-2.6986,-.334,-.9419;-.2201,1.1813,-1.2371;-1.4426,-1.1436,-1.2586;-2.843,1.3022,.2346;-2.5541,.6681,.915;1.7276,2.6041,.6121;2.0589,1.7066,.3847;-1.9877,-1.0699,1.7063;-1.0278,-.9525,1.6113; 0.9233034 0.6902572 0.5242263 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= 2.56D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 295 295 295 295 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.142660276560 -783.142660277 1 7.806426704653e+02 -3.191265532912e+03 9.678055031163e+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. PT64.599S Wed Jun 28 09:18:24 2023 -24.64411 -24.64303 -24.63435 -19.12139 -19.11915 -19.11818 -19.11641 -19.11296 -19.11015 -6.85064 -1.19377 -1.15314 -1.14713 -1.01662 -1.01439 -1.00437 -1.00202 -0.99698 -0.99101 -0.57441 -0.53666 -0.53155 -0.52731 -0.52388 -0.51710 -0.51161 -0.49480 -0.48892 -0.43535 -0.42596 -0.41458 -0.40637 -0.40241 -0.39823 -0.39368 -0.39280 -0.38157 -0.37855 -0.36666 -0.35291 -0.32335 -0.32116 -0.31687 -0.31434 -0.31314 -0.31087 -0.00299 0.02433 0.02857 0.03562 0.07629 0.08254 0.09300 0.10210 0.11485 0.13045 0.13388 0.14387 0.14440 0.14944 0.15528 0.16431 0.17380 0.17976 0.19635 0.20090 0.20190 0.20835 0.21074 0.21425 0.22006 0.22653 0.22903 0.23681 0.24496 0.25416 0.25873 0.26676 0.27028 0.27517 0.27882 0.28411 0.28852 0.29448 0.30627 0.31925 0.33181 0.33974 0.34848 0.35211 0.38330 0.39346 0.41526 0.41908 0.43465 0.47117 0.47873 0.48714 0.49220 0.50791 0.52212 0.53434 0.54082 0.54506 0.55430 0.56127 0.56364 0.59750 0.61062 0.62604 0.63229 0.64962 0.65997 0.67866 0.68394 0.77159 0.93687 0.95969 0.97100 0.97313 0.98572 0.98876 0.99956 1.01952 1.02309 1.02771 1.03094 1.03813 1.05770 1.06453 1.07175 1.08404 1.08987 1.11841 1.13335 1.18329 1.22609 1.24826 1.25290 1.26953 1.29694 1.30736 1.32506 1.32672 1.34384 1.34736 1.35552 1.36962 1.38169 1.38561 1.38997 1.40603 1.40852 1.41677 1.43252 1.44408 1.44950 1.45959 1.47198 1.49107 1.50298 1.51643 1.53106 1.55224 1.56223 1.57831 1.61370 1.65139 1.67749 1.70274 1.71896 1.73520 1.73721 1.77390 1.78247 1.80596 1.98349 2.02298 2.03372 2.05761 2.10989 2.14988 2.15704 2.19085 2.20211 2.25116 2.27217 2.28811 2.30810 2.33392 2.38803 2.40647 2.44335 2.57991 2.59279 2.59949 2.63658 2.64174 2.68925 2.70939 2.72702 2.73650 2.77188 2.79686 3.07803 3.08743 3.11425 3.11936 3.12089 3.12825 3.14207 3.14907 3.15617 3.16227 3.17919 3.18727 3.23425 3.31780 3.33137 3.33888 3.37099 3.39533 3.52228 3.65067 3.69436 3.72541 3.77404 3.78285 3.79883 3.80680 3.81310 3.83110 3.83619 3.85472 3.85826 3.88080 3.90131 3.92005 3.93150 3.93686 3.94276 3.96056 3.96904 4.09546 4.20722 4.23664 4.34985 4.64766 4.66926 5.00075 5.02379 5.02758 5.04013 5.05029 5.06778 5.29853 5.30319 5.38221 5.39302 5.40934 5.47236 5.56472 5.66555 5.66803 5.68401 5.69508 5.72728 6.29898 6.32611 6.37148 6.40907 6.45255 6.49133 6.54694 6.63367 6.65417 14.54683 49.88917 49.89130 49.90517 49.91599 49.93340 49.95222 66.83259 66.84470 66.85431 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 0.980441 -0.455171 -0.497602 -0.470810 -0.781142 0.321658 0.305742 0.427706 0.331843 -0.753428 0.410552 -0.722849 0.352101 0.310301 0.350407 -0.797643 0.361951 -0.710083 0.397168 -0.707531 0.346386 -1.00000 4.6322 1.3105 0.0116 4.8140 -94.6172 -91.1754 -71.4238 4.0079 -3.4431 5.7887 -8.8784 -5.4366 14.3150 4.0079 -3.4431 5.7887 76.5895 -24.1095 -0.5134 -1.7119 -9.0527 -16.9681 35.4138 15.5496 18.5544 3.3862 -1607.4861 -1095.8243 -432.0512 24.6109 -53.8899 -17.1795 36.3204 16.3148 42.9916 -531.5661 -330.9977 -235.5122 -19.1376 -1.0920 -19.8117 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-245 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF54 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1426603 RMSD=1.215e-09 Dipole=-0.9364321,-1.6272371,-0.2497546 Quadrupole=-6.8149173,-1.2309294,8.0458467,-2.9179771,6.57426,-3.5301476 PG=C01 [X(B1F3H11O6)] 0 -1.498110593 -0.3299363215 0.0619290014 0 -2.7332915094 0.3360752719 0.2390779686 0 -0.7568006165 0.426239848 -0.9296486629 0 -0.7644221104 -0.2794190223 1.282847526 0 -1.637683204 -1.7068910038 -0.3104587887 0 -2.1089393175 -1.8137019822 -1.1448021444 0 1.0189712589 -3.0664292852 0.7709986394 0 2.6639679728 0.358379433 -0.397681167 0 0.8232674123 2.3971320502 1.3396955194 0 1.7711493488 -0.8085029445 -1.466001383 0 1.5548646496 -1.6439392214 -1.0002411739 0 0.8195156868 2.8276659482 -0.7030490484 0 1.6742418229 2.3665214509 -0.6265612037 0 0.9264874377 -0.3304764978 -1.4589947744 0 0.1815622217 2.1058327241 -0.8193081462 0 3.0589417875 1.0958735768 0.115286021 0 2.5006508383 1.1706583212 0.9097942314 0 0.7628087718 -3.0731411007 -0.1595382067 0 -0.1228333289 -2.6463131749 -0.1799702981 0 0.9946247159 1.7739804264 2.0655117396 0 0.3823264072 1.0431723376 1.8779584954 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4981,-.3299,.0619;-2.7333,.3361,.2391;-.7568,.4262,-.9296;-.7644,-.2794,1.2828;-1.6377,-1.7069,-.3105;-2.1089,-1.8137,-1.1448;1.019,-3.0664,.771;2.664,.3584,-.3977;.8233,2.3971,1.3397;1.7711,-.8085,-1.466;1.5549,-1.6439,-1.0002;.8195,2.8277,-.703;1.6742,2.3665,-.6266;.9265,-.3305,-1.459;.1816,2.1058,-.8193;3.0589,1.0959,.1153;2.5007,1.1707,.9098;.7628,-3.0731,-.1595;-.1228,-2.6463,-.18;.9946,1.774,2.0655;.3823,1.0432,1.878; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF54 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 659.6872935613 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) -0.0209953616 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414435 0.000000 1.450713 2.297949 0.000000 1.425304 2.311868 2.322316 0.000000 1.433233 2.382448 2.389476 2.310603 0.000000 2.007703 2.631821 2.625245 3.170999 0.964168 0.000000 3.785086 5.093079 4.271335 3.348120 3.174225 3.876009 0.000000 4.243574 5.434737 3.462550 3.871023 4.772542 5.296864 3.975065 0.000000 3.802418 4.255400 3.395726 3.112542 5.061847 5.701025 5.496564 3.250103 0.000000 3.640283 4.950489 2.864052 3.776933 3.709787 4.021030 3.266217 1.816603 4.364231 0.000000 3.489336 4.883099 3.103936 3.528952 3.266822 3.670583 2.334084 2.366953 4.726605 0.980645 0.000000 3.990869 4.440503 2.881487 4.013306 5.172442 5.505751 6.078894 3.097197 2.087625 3.835287 4.541400 0.000000 4.220038 4.929340 3.125144 4.073564 5.259416 5.661740 5.647965 2.250462 2.142723 3.285549 4.029601 0.974198 0.000000 2.862147 4.089220 1.919970 3.221720 3.128677 3.393006 3.530844 2.149360 3.909370 0.970573 1.526597 3.249117 2.919911 0.000000 3.087208 3.570517 1.927105 3.317133 4.255049 4.551384 5.475639 3.064914 2.271109 3.382063 3.997435 0.970332 1.527482 2.626731 0.000000 4.775197 5.843166 4.012504 4.227616 5.485894 6.063039 4.681475 0.981345 2.861939 2.790256 3.318618 2.946830 2.020465 3.010016 3.189482 0.000000 4.354395 5.342335 3.814276 3.592018 5.186050 5.863113 4.490830 1.547889 2.121949 3.177052 3.530539 2.858873 2.115048 3.215985 3.040151 0.973922 0.000000 3.561738 4.899425 3.892037 3.495396 2.766185 3.286924 0.965175 3.930197 5.672323 2.802175 1.837594 5.926056 5.535228 3.039340 5.253086 4.767435 4.708864 0.000000 2.704719 3.985566 3.225603 2.855461 1.787264 2.359822 1.544201 4.103881 5.351713 2.935744 2.119497 5.579075 5.343916 2.846063 4.804612 4.920857 4.758101 0.983342 0.000000 3.828125 4.393267 3.722215 2.814828 4.968978 5.727974 5.010581 3.295141 0.971849 4.443399 4.625460 2.967464 2.839056 4.105548 3.015524 2.919694 1.991933 5.338462 5.082312 0.000000 2.952869 3.590681 3.092066 1.848902 4.053697 4.848218 4.303429 3.294445 1.522289 4.066890 4.108461 3.168146 3.113345 3.649422 2.905994 3.205318 2.332572 4.608709 4.254710 0.971682 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:1.3957,-.8751,-.074;1.7938,-2.2257,-.2082;.4083,-.6284,-1.1078;.7545,-.7034,1.1873;2.4854,.0533,-.1433;2.9528,.0058,-.9852;1.4764,2.5466,1.5422;-2.0102,1.6553,-.146;-2.2522,-1.431,.8437;-.4845,2.0919,-1.03;.2221,2.3927,-.4202;-2.4094,-1.2195,-1.2272;-2.6986,-.334,-.9419;-.2201,1.1813,-1.2371;-1.4426,-1.1436,-1.2586;-2.843,1.3022,.2346;-2.5541,.6681,.915;1.7276,2.6041,.6121;2.0589,1.7066,.3847;-1.9877,-1.0699,1.7063;-1.0278,-.9525,1.6113; 0.9233034 0.6902572 0.5242263 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= 2.56D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 295 295 295 295 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.142660276560 -783.142660277 1 7.806426704653e+02 -3.191265532912e+03 9.678055031163e+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. PT1037.200S Wed Jun 28 09:20:51 2023 -24.64411 -24.64303 -24.63435 -19.12139 -19.11915 -19.11818 -19.11641 -19.11296 -19.11015 -6.85064 -1.19377 -1.15314 -1.14713 -1.01662 -1.01439 -1.00437 -1.00202 -0.99698 -0.99101 -0.57441 -0.53666 -0.53155 -0.52731 -0.52388 -0.51710 -0.51161 -0.49480 -0.48892 -0.43535 -0.42596 -0.41458 -0.40637 -0.40241 -0.39823 -0.39368 -0.39280 -0.38157 -0.37855 -0.36666 -0.35291 -0.32335 -0.32116 -0.31687 -0.31434 -0.31314 -0.31087 -0.00299 0.02433 0.02857 0.03562 0.07629 0.08254 0.09300 0.10210 0.11485 0.13045 0.13388 0.14387 0.14440 0.14944 0.15528 0.16431 0.17380 0.17976 0.19635 0.20090 0.20190 0.20835 0.21074 0.21425 0.22006 0.22653 0.22903 0.23681 0.24496 0.25416 0.25873 0.26676 0.27028 0.27517 0.27882 0.28411 0.28852 0.29448 0.30627 0.31925 0.33181 0.33974 0.34848 0.35211 0.38330 0.39346 0.41526 0.41908 0.43465 0.47117 0.47873 0.48714 0.49220 0.50791 0.52212 0.53434 0.54082 0.54506 0.55430 0.56127 0.56364 0.59750 0.61062 0.62604 0.63229 0.64962 0.65997 0.67866 0.68394 0.77159 0.93687 0.95969 0.97100 0.97313 0.98572 0.98876 0.99956 1.01952 1.02309 1.02771 1.03094 1.03813 1.05770 1.06453 1.07175 1.08404 1.08987 1.11841 1.13335 1.18329 1.22609 1.24826 1.25290 1.26953 1.29694 1.30736 1.32506 1.32672 1.34384 1.34736 1.35552 1.36962 1.38169 1.38561 1.38997 1.40603 1.40852 1.41677 1.43252 1.44408 1.44950 1.45959 1.47198 1.49107 1.50298 1.51643 1.53106 1.55224 1.56223 1.57831 1.61370 1.65139 1.67749 1.70274 1.71896 1.73520 1.73721 1.77390 1.78247 1.80596 1.98349 2.02298 2.03372 2.05761 2.10989 2.14988 2.15704 2.19085 2.20211 2.25116 2.27217 2.28811 2.30810 2.33392 2.38803 2.40647 2.44335 2.57991 2.59279 2.59949 2.63658 2.64174 2.68925 2.70939 2.72702 2.73650 2.77188 2.79686 3.07803 3.08743 3.11425 3.11936 3.12089 3.12825 3.14207 3.14907 3.15617 3.16227 3.17919 3.18727 3.23425 3.31780 3.33137 3.33888 3.37099 3.39533 3.52228 3.65067 3.69436 3.72541 3.77404 3.78285 3.79883 3.80680 3.81310 3.83110 3.83619 3.85472 3.85826 3.88080 3.90131 3.92005 3.93150 3.93686 3.94276 3.96056 3.96904 4.09546 4.20722 4.23664 4.34985 4.64766 4.66926 5.00075 5.02379 5.02758 5.04013 5.05029 5.06778 5.29853 5.30319 5.38221 5.39302 5.40934 5.47236 5.56472 5.66555 5.66803 5.68401 5.69508 5.72728 6.29898 6.32611 6.37148 6.40907 6.45255 6.49133 6.54694 6.63367 6.65417 14.54683 49.88917 49.89130 49.90517 49.91599 49.93340 49.95222 66.83259 66.84470 66.85431 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 0.980441 -0.455171 -0.497602 -0.470810 -0.781142 0.321658 0.305742 0.427706 0.331843 -0.753428 0.410552 -0.722849 0.352101 0.310301 0.350407 -0.797643 0.361951 -0.710083 0.397168 -0.707531 0.346386 -1.00000 4.6322 1.3105 0.0116 4.8140 -94.6172 -91.1754 -71.4238 4.0079 -3.4431 5.7887 -8.8784 -5.4366 14.3150 4.0079 -3.4431 5.7887 76.5895 -24.1095 -0.5134 -1.7119 -9.0527 -16.9681 35.4138 15.5496 18.5544 3.3862 -1607.4861 -1095.8243 -432.0512 24.6109 -53.8899 -17.1795 36.3204 16.3148 42.9916 -531.5661 -330.9977 -235.5122 -19.1376 -1.0920 -19.8117 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-245 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF54 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1426603 RMSD=1.215e-09 Dipole=-0.9364321,-1.6272371,-0.2497546 Quadrupole=-6.8149173,-1.2309294,8.0458467,-2.9179771,6.57426,-3.5301476 PG=C01 [X(B1F3H11O6)] 0 -1.498110593 -0.3299363215 0.0619290014 0 -2.7332915094 0.3360752719 0.2390779686 0 -0.7568006165 0.426239848 -0.9296486629 0 -0.7644221104 -0.2794190223 1.282847526 0 -1.637683204 -1.7068910038 -0.3104587887 0 -2.1089393175 -1.8137019822 -1.1448021444 0 1.0189712589 -3.0664292852 0.7709986394 0 2.6639679728 0.358379433 -0.397681167 0 0.8232674123 2.3971320502 1.3396955194 0 1.7711493488 -0.8085029445 -1.466001383 0 1.5548646496 -1.6439392214 -1.0002411739 0 0.8195156868 2.8276659482 -0.7030490484 0 1.6742418229 2.3665214509 -0.6265612037 0 0.9264874377 -0.3304764978 -1.4589947744 0 0.1815622217 2.1058327241 -0.8193081462 0 3.0589417875 1.0958735768 0.115286021 0 2.5006508383 1.1706583212 0.9097942314 0 0.7628087718 -3.0731411007 -0.1595382067 0 -0.1228333289 -2.6463131749 -0.1799702981 0 0.9946247159 1.7739804264 2.0655117396 0 0.3823264072 1.0431723376 1.8779584954 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4981,-.3299,.0619;-2.7333,.3361,.2391;-.7568,.4262,-.9296;-.7644,-.2794,1.2828;-1.6377,-1.7069,-.3105;-2.1089,-1.8137,-1.1448;1.019,-3.0664,.771;2.664,.3584,-.3977;.8233,2.3971,1.3397;1.7711,-.8085,-1.466;1.5549,-1.6439,-1.0002;.8195,2.8277,-.703;1.6742,2.3665,-.6266;.9265,-.3305,-1.459;.1816,2.1058,-.8193;3.0589,1.0959,.1153;2.5007,1.1707,.9098;.7628,-3.0731,-.1595;-.1228,-2.6463,-.18;.9946,1.774,2.0655;.3823,1.0432,1.878; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF54 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 549 A 489 A 489 701 549 46 46 659.6872935613 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) -0.0209953616 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414435 0.000000 1.450713 2.297949 0.000000 1.425304 2.311868 2.322316 0.000000 1.433233 2.382448 2.389476 2.310603 0.000000 2.007703 2.631821 2.625245 3.170999 0.964168 0.000000 3.785086 5.093079 4.271335 3.348120 3.174225 3.876009 0.000000 4.243574 5.434737 3.462550 3.871023 4.772542 5.296864 3.975065 0.000000 3.802418 4.255400 3.395726 3.112542 5.061847 5.701025 5.496564 3.250103 0.000000 3.640283 4.950489 2.864052 3.776933 3.709787 4.021030 3.266217 1.816603 4.364231 0.000000 3.489336 4.883099 3.103936 3.528952 3.266822 3.670583 2.334084 2.366953 4.726605 0.980645 0.000000 3.990869 4.440503 2.881487 4.013306 5.172442 5.505751 6.078894 3.097197 2.087625 3.835287 4.541400 0.000000 4.220038 4.929340 3.125144 4.073564 5.259416 5.661740 5.647965 2.250462 2.142723 3.285549 4.029601 0.974198 0.000000 2.862147 4.089220 1.919970 3.221720 3.128677 3.393006 3.530844 2.149360 3.909370 0.970573 1.526597 3.249117 2.919911 0.000000 3.087208 3.570517 1.927105 3.317133 4.255049 4.551384 5.475639 3.064914 2.271109 3.382063 3.997435 0.970332 1.527482 2.626731 0.000000 4.775197 5.843166 4.012504 4.227616 5.485894 6.063039 4.681475 0.981345 2.861939 2.790256 3.318618 2.946830 2.020465 3.010016 3.189482 0.000000 4.354395 5.342335 3.814276 3.592018 5.186050 5.863113 4.490830 1.547889 2.121949 3.177052 3.530539 2.858873 2.115048 3.215985 3.040151 0.973922 0.000000 3.561738 4.899425 3.892037 3.495396 2.766185 3.286924 0.965175 3.930197 5.672323 2.802175 1.837594 5.926056 5.535228 3.039340 5.253086 4.767435 4.708864 0.000000 2.704719 3.985566 3.225603 2.855461 1.787264 2.359822 1.544201 4.103881 5.351713 2.935744 2.119497 5.579075 5.343916 2.846063 4.804612 4.920857 4.758101 0.983342 0.000000 3.828125 4.393267 3.722215 2.814828 4.968978 5.727974 5.010581 3.295141 0.971849 4.443399 4.625460 2.967464 2.839056 4.105548 3.015524 2.919694 1.991933 5.338462 5.082312 0.000000 2.952869 3.590681 3.092066 1.848902 4.053697 4.848218 4.303429 3.294445 1.522289 4.066890 4.108461 3.168146 3.113345 3.649422 2.905994 3.205318 2.332572 4.608709 4.254710 0.971682 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:1.3957,-.8751,-.074;1.7938,-2.2257,-.2082;.4083,-.6284,-1.1078;.7545,-.7034,1.1873;2.4854,.0533,-.1433;2.9528,.0058,-.9852;1.4764,2.5466,1.5422;-2.0102,1.6553,-.146;-2.2522,-1.431,.8437;-.4845,2.0919,-1.03;.2221,2.3927,-.4202;-2.4094,-1.2195,-1.2272;-2.6986,-.334,-.9419;-.2201,1.1813,-1.2371;-1.4426,-1.1436,-1.2586;-2.843,1.3022,.2346;-2.5541,.6681,.915;1.7276,2.6041,.6121;2.0589,1.7066,.3847;-1.9877,-1.0699,1.7063;-1.0278,-.9525,1.6113; 0.9233034 0.6902572 0.5242263 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= 5.87D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 542 542 542 542 542 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.146849714374 -783.180137551570 -0.033287837197 -783.180304658945 -0.000167107374 -783.180458328257 -0.000153669313 -783.180467466082 -0.000009137825 -783.180468370817 -0.000000904735 -783.180468388266 -0.000000017449 -783.180468396789 -0.000000008523 -783.180468396846 -0.000000000057 -783.180468397 9 7.805247919497e+02 -3.191619216138e+03 9.682392567376e+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. PT1159.700S Wed Jun 28 09:23:17 2023 -24.64216 -24.64110 -24.63252 -19.12104 -19.11874 -19.11781 -19.11610 -19.11103 -19.10982 -6.84050 -1.19008 -1.15026 -1.14413 -1.01516 -1.01278 -1.00272 -1.00040 -0.99464 -0.98944 -0.57101 -0.53421 -0.53004 -0.52568 -0.52222 -0.51509 -0.50956 -0.49194 -0.48603 -0.43421 -0.42504 -0.41348 -0.40594 -0.40205 -0.39798 -0.39327 -0.39264 -0.38077 -0.37795 -0.36582 -0.35181 -0.32355 -0.32112 -0.31685 -0.31433 -0.31276 -0.31090 -0.00360 0.02373 0.02798 0.03496 0.07448 0.08081 0.09127 0.09928 0.11222 0.12817 0.13223 0.14015 0.14181 0.14633 0.15169 0.16196 0.17090 0.17211 0.19192 0.19526 0.19570 0.20282 0.20579 0.21118 0.21644 0.22180 0.22343 0.23429 0.23962 0.24675 0.24797 0.25611 0.25716 0.26558 0.27219 0.27541 0.27920 0.28239 0.29432 0.30915 0.31224 0.33150 0.33266 0.34792 0.37028 0.37453 0.39203 0.40143 0.41140 0.41602 0.42937 0.44364 0.45766 0.45984 0.47614 0.48998 0.50046 0.50941 0.51253 0.52362 0.53095 0.53917 0.55042 0.55051 0.56933 0.57710 0.59354 0.60037 0.60333 0.61259 0.62258 0.62656 0.64321 0.66225 0.67135 0.67951 0.70166 0.71258 0.71680 0.73359 0.74648 0.76389 0.77189 0.79452 0.80182 0.81138 0.83454 0.83854 0.85327 0.87695 0.89071 0.90063 0.90893 0.91063 0.92365 0.92553 0.94150 0.94440 0.95849 0.96300 0.97801 0.98094 0.99597 1.00338 1.01362 1.01401 1.02351 1.03538 1.04102 1.04835 1.05314 1.06353 1.07286 1.07567 1.08124 1.09496 1.10860 1.11409 1.12876 1.13503 1.15344 1.16208 1.17442 1.18754 1.19118 1.20462 1.20887 1.22348 1.24721 1.25420 1.26256 1.27990 1.28282 1.29344 1.30960 1.31692 1.33092 1.33422 1.35441 1.36304 1.36952 1.38773 1.39306 1.40179 1.41327 1.42116 1.42605 1.43440 1.45743 1.46815 1.47130 1.48783 1.49881 1.51404 1.53213 1.55669 1.57414 1.58423 1.60860 1.61580 1.62516 1.62865 1.64716 1.65793 1.66398 1.68877 1.70116 1.71385 1.72956 1.75582 1.78686 1.82292 1.84152 1.86962 1.88178 1.89725 1.90998 1.94441 1.97922 2.00068 2.00963 2.03634 2.07592 2.09060 2.14590 2.18229 2.19558 2.22030 2.23311 2.25394 2.27727 2.28776 2.33057 2.36232 2.50180 2.56096 2.60601 2.66629 2.70094 2.70647 2.72450 2.74186 2.75680 2.75923 2.78813 2.80989 2.82040 2.82453 2.86046 2.87968 2.90495 2.98590 3.04030 3.10509 3.14376 3.15921 3.17210 3.19383 3.20707 3.22133 3.24521 3.26624 3.29455 3.31616 3.32187 3.36626 3.39011 3.40597 3.40979 3.43649 3.44122 3.44527 3.45516 3.46687 3.47746 3.48742 3.54785 3.55429 3.57063 3.57453 3.60291 3.61272 3.63098 3.75095 3.82196 3.86765 3.88629 3.89871 3.91323 3.95752 4.02113 4.03371 4.06949 4.07717 4.10480 4.12000 4.16405 4.19969 4.24176 4.24966 4.26365 4.26737 4.30802 4.32605 4.33719 4.35613 4.38202 4.63688 4.65286 4.66430 4.67524 4.68044 4.69320 4.70921 4.71848 4.73179 4.74890 4.75925 4.77442 4.79233 4.79571 4.81274 4.86544 4.86752 4.88563 4.89762 4.91142 4.92641 4.93836 4.96293 5.00636 5.01483 5.02087 5.02512 5.02864 5.03756 5.04736 5.06361 5.07874 5.09885 5.14203 5.16321 5.18250 5.18392 5.20071 5.21455 5.23169 5.23671 5.25628 5.27014 5.27980 5.29427 5.31759 5.32747 5.35108 5.35378 5.35595 5.37353 5.39118 5.39842 5.41466 5.42694 5.45487 5.46496 5.48154 5.51706 5.53862 5.57208 5.58457 5.59804 5.60680 5.61421 5.62078 5.62965 5.63484 5.65846 5.67684 5.70656 5.74864 5.77126 5.78070 5.81527 5.82263 5.88868 5.91191 5.98541 6.13019 6.38877 6.46847 6.48372 6.48998 6.56757 6.58778 6.65299 6.65658 6.66074 6.66755 6.68713 6.71345 6.72584 6.73384 6.80678 6.86107 6.87208 6.93177 6.94828 6.97489 6.99574 7.01035 7.01994 7.02420 7.04175 7.05276 7.07139 7.09806 7.10231 7.11259 7.13137 7.15013 7.21698 7.31997 7.35973 7.38585 7.44841 7.45345 7.66134 8.04344 8.07054 14.34295 14.35333 14.36411 14.36830 14.37152 14.38317 14.38721 14.39285 14.40564 14.41041 14.42760 14.44001 14.44850 14.45353 14.46215 14.48466 14.49693 14.54362 14.66562 14.67833 14.68841 14.69726 14.71165 14.73744 14.98667 15.07771 15.08303 15.09818 15.10303 15.10903 16.01238 19.34391 19.35292 19.35632 19.36892 19.38620 19.39816 19.40333 19.43071 19.46081 19.51697 19.53937 19.58647 19.61022 19.62705 19.63701 50.02633 50.03270 50.03447 50.04234 50.06319 50.17872 66.98269 67.06065 67.08093 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 1.311632 -0.543628 -0.485173 -0.531597 -0.961302 0.285714 0.280064 0.472925 0.336248 -0.820849 0.444560 -0.780220 0.379023 0.351264 0.379013 -0.857664 0.375552 -0.768543 0.489436 -0.723889 0.367434 -1.00000 4.2912 1.4048 -0.0129 4.5153 -92.9884 -89.7842 -70.6945 4.0967 -3.4360 5.5937 -8.4994 -5.2952 13.7946 4.0967 -3.4360 5.5937 70.4519 -21.1995 0.1372 -2.4210 -8.5265 -16.6761 33.6705 14.8143 17.3525 3.2317 -1583.4487 -1080.0045 -427.4422 23.3241 -53.7082 -13.7921 35.0200 14.0436 41.3785 -522.1506 -326.3393 -233.2841 -18.7274 0.1851 -18.4301 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-245 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF54 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1804684 RMSD=6.827e-09 Dipole=-0.8166698,-1.556218,-0.2589229 Quadrupole=-6.7198764,-1.0433596,7.763236,-2.7811306,6.4350174,-3.3171479 PG=C01 [X(B1F3H11O6)] 0 -1.498110593 -0.3299363215 0.0619290014 0 -2.7332915094 0.3360752719 0.2390779686 0 -0.7568006165 0.426239848 -0.9296486629 0 -0.7644221104 -0.2794190223 1.282847526 0 -1.637683204 -1.7068910038 -0.3104587887 0 -2.1089393175 -1.8137019822 -1.1448021444 0 1.0189712589 -3.0664292852 0.7709986394 0 2.6639679728 0.358379433 -0.397681167 0 0.8232674123 2.3971320502 1.3396955194 0 1.7711493488 -0.8085029445 -1.466001383 0 1.5548646496 -1.6439392214 -1.0002411739 0 0.8195156868 2.8276659482 -0.7030490484 0 1.6742418229 2.3665214509 -0.6265612037 0 0.9264874377 -0.3304764978 -1.4589947744 0 0.1815622217 2.1058327241 -0.8193081462 0 3.0589417875 1.0958735768 0.115286021 0 2.5006508383 1.1706583212 0.9097942314 0 0.7628087718 -3.0731411007 -0.1595382067 0 -0.1228333289 -2.6463131749 -0.1799702981 0 0.9946247159 1.7739804264 2.0655117396 0 0.3823264072 1.0431723376 1.8779584954