Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF11 gas EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0855,-.8514,-.2271;-.4422,-.2653,-1.4181;.2487,.1609,.7197;-1.0705,-1.6494,.3058;1.1379,-1.6847,-.4859;-1.0515,.9863,1.2497;2.0658,-1.2252,-.9317;3.5248,2.0895,.0577;-3.6797,-.743,2.9442;-3.4051,2.1636,-1.3384;3.1098,-.7352,-1.4528;3.0562,-.6568,-2.4111;-1.9725,1.3413,1.3486;-2.575,.5683,1.6728;3.44,.1326,-1.0843;-2.2678,1.6539,.4081;-3.4097,-.5988,2.0326;-3.0554,-1.4298,1.6978;4.0044,1.5332,-.5603;4.9382,1.6335,-.3589;-2.5168,2.0076,-1.0057;-2.07,1.4177,-1.6235;1.3216,-2.3849,.1504; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141281/Gau-7104.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141281/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/ga #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF11 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3744 1.4257 1.3751 1.5028 1.6287 1.1273 0.9638 0.992 1.2655 0.9599 0.9617 0.9613 0.963 0.999 1.0323 1.0341 1.4793 1.5984 1.4786 0.9634 0.9604 0.964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.4847 113.4174 107.37 108.8162 108.4945 109.1471 112.8803 120.8068 116.3853 113.5981 162.7364 113.2928 117.2029 108.3457 107.7687 106.4165 110.2006 120.485 107.6588 112.8621 122.8503 106.8764 120.2329 121.6976 107.8057 112.8499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 22 1 3 1 22 1 3 1 -1 -1 -1 -1 -2 -2 -2 -2 180.6376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.8716 182.2936 172.3751 181.4989 182.5221 181.4696 182.7261 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 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 71.8235 -52.6435 -171.2871 56.2218 -159.0831 -62.0175 82.6776 179.5482 -35.7567 -10.6899 -81.1221 46.4659 132.5946 -99.8174 68.6574 -49.535 -9.0565 132.7967 120.5507 -97.5962 100.703 -28.4058 -145.1294 85.7618 162.0193 31.9234 47.3734 -82.7225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 308 A 298 A 464 308 665.3366627579 23 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= 298 RedAO= T EigKep= 1.91D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 45 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00072 0.00162 0.00182 0.00223 0.00264 0.00332 0.00499 0.00627 0.00864 0.01407 0.01416 0.01570 0.02037 0.02819 0.02960 0.03133 0.03191 0.03562 0.03825 0.04363 0.04591 0.04788 0.04990 0.05252 0.07815 0.08419 0.10146 0.11046 0.11235 0.11919 0.13064 0.13758 0.14259 0.15061 0.15596 0.16067 0.16111 0.16185 0.16728 0.17325 0.18240 0.20097 0.25079 0.27677 0.31904 0.37805 0.38789 0.40241 0.46773 0.47219 0.47697 0.48741 0.51055 0.54666 0.54915 0.55011 0.55179 0.55233 0.55433 0.56599 0.67179 0.75972 -2.99388230e-09 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 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 2.61998 2.67829 2.62878 2.85750 3.30104 2.02990 1.82376 1.86175 2.57500 1.81993 1.82020 1.81967 1.81920 1.86916 1.95108 1.95041 2.81354 3.15305 2.82150 1.83176 1.82075 1.83199 1.91690 1.97633 1.87475 1.91552 1.90737 1.87110 2.01616 2.12392 2.02068 1.97542 2.65160 2.09848 2.16864 1.91051 1.86274 1.85165 1.90458 2.23389 1.90794 1.96168 2.23769 1.86732 2.16935 2.24579 1.91065 1.96919 3.18868 2.97015 3.16622 2.94540 3.18999 3.19946 3.09013 3.19075 1.12968 -1.05382 -3.10105 0.98913 -2.77580 -1.08965 1.42861 3.11848 -0.64644 -0.06094 -1.55485 1.08643 2.17479 -1.46711 1.04333 -0.98613 -1.30732 1.99017 1.38901 -1.59669 1.96893 -0.48622 -2.37238 1.45566 -3.06245 0.73015 1.27129 -1.21929 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00002 -0.00004 -0.00000 0.00000 0.00005 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00002 0.00000 -0.00004 -0.00009 0.00001 0.00001 -0.00003 0.00012 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00000 0.00001 0.00005 0.00003 -0.00007 0.00008 -0.00001 0.00002 -0.00001 0.00001 0.00007 -0.00002 0.00001 -0.00006 0.00002 -0.00006 -0.00001 -0.00002 0.00001 0.00059 0.00058 0.00059 0.00058 0.00058 0.00057 -0.00012 -0.00016 -0.00014 -0.00015 -0.00013 0.00001 0.00005 0.00031 0.00026 0.00034 0.00028 0.00007 0.00011 0.00004 0.00008 0.00013 -0.00001 0.00016 0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00007 0.00001 -0.00003 0.00001 0.00004 0.00002 0.00002 -0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00005 -0.00002 -0.00001 0.00003 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00010 -0.00002 -0.00008 0.00000 -0.00004 -0.00005 -0.00016 -0.00027 -0.00007 -0.00019 0.00012 0.00007 0.00013 0.00009 0.00021 0.00013 0.00019 0.00011 0.00000 -0.00003 0.00002 0.00003 -0.00001 -0.00006 -0.00000 0.00000 0.00008 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00004 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00003 0.00003 0.00000 -0.00005 -0.00016 0.00002 -0.00001 -0.00002 0.00016 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00005 0.00004 -0.00007 0.00009 0.00000 0.00003 0.00000 0.00002 0.00012 -0.00004 0.00000 -0.00003 0.00002 -0.00006 -0.00003 -0.00004 0.00000 0.00062 0.00060 0.00061 0.00059 0.00060 0.00059 -0.00013 -0.00025 -0.00015 -0.00023 -0.00013 -0.00002 -0.00001 0.00015 -0.00001 0.00026 0.00010 0.00019 0.00018 0.00017 0.00017 0.00034 0.00013 0.00035 0.00014 2.61999 2.67826 2.62879 2.85753 3.30103 2.02984 1.82376 1.86175 2.57508 1.81992 1.82020 1.81967 1.81919 1.86915 1.95108 1.95039 2.81353 3.15306 2.82154 1.83176 1.82074 1.83198 1.91689 1.97633 1.87478 1.91555 1.90738 1.87105 2.01600 2.12394 2.02067 1.97540 2.65176 2.09849 2.16866 1.91052 1.86276 1.85163 1.90457 2.23388 1.90795 1.96168 2.23774 1.86736 2.16928 2.24588 1.91065 1.96921 3.18868 2.97017 3.16634 2.94537 3.19000 3.19943 3.09014 3.19069 1.12965 -1.05385 -3.10105 0.98974 -2.77519 -1.08905 1.42920 3.11908 -0.64586 -0.06107 -1.55510 1.08627 2.17457 -1.46724 1.04330 -0.98614 -1.30717 1.99015 1.38927 -1.59659 1.96911 -0.48604 -2.37221 1.45582 -3.06211 0.73028 1.27164 -1.21916 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001199 0.000419 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.238398e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3864 1.4173 1.3911 1.5121 1.7468 1.0742 0.9651 0.9852 1.3626 0.9631 0.9632 0.9629 0.9627 0.9891 1.0325 1.0321 1.4889 1.6685 1.4931 0.9693 0.9635 0.9694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.8303 113.2352 107.4152 109.7515 109.2844 107.2061 115.5176 121.6916 115.7765 113.1832 151.9256 120.2338 124.2542 109.4643 106.7274 106.0915 109.1246 127.9923 109.317 112.3959 128.21 106.9898 124.2944 128.6743 109.472 112.8261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 5 13 11 13 5 13 11 7 14 15 16 7 14 15 11 17 19 21 11 17 19 22 1 3 1 22 1 3 -1 -1 -1 -1 -2 -2 -2 182.6979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.177 181.4111 168.7592 182.7732 183.3156 177.0512 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 64.7257 -60.3793 -177.6772 56.6728 -159.0414 -62.4326 81.8532 178.6758 -37.0383 -3.4913 -89.0864 62.2477 124.6065 -84.0594 59.7783 -56.501 -74.9039 114.0281 79.5843 -91.4837 112.8112 -27.8582 -135.9276 83.403 -175.4653 41.8347 72.8397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0197486847 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0855,-.8513,-.2271;-.4422,-.2653,-1.4181;.2487,.1609,.7197;-1.0705,-1.6494,.3058;1.1379,-1.6847,-.4859;-1.0515,.9863,1.2497;2.0658,-1.2252,-.9317;3.5248,2.0895,.0577;-3.6797,-.743,2.9442;-3.4051,2.1636,-1.3384;3.1098,-.7352,-1.4528;3.0562,-.6568,-2.4111;-1.9725,1.3413,1.3486;-2.575,.5683,1.6728;3.44,.1326,-1.0843;-2.2678,1.6539,.4081;-3.4097,-.5988,2.0326;-3.0554,-1.4298,1.6978;4.0044,1.5332,-.5603;4.9382,1.6335,-.3589;-2.5168,2.0076,-1.0057;-2.07,1.4177,-1.6235;1.3216,-2.3849,.1504; 0.000000 1.374419 0.000000 1.425740 2.286703 0.000000 1.375141 2.298331 2.277820 0.000000 1.502785 2.319620 2.377059 2.346275 0.000000 2.547770 3.009154 1.628707 2.799696 3.865269 0.000000 2.294466 2.729163 2.819627 3.398187 1.127344 4.400796 0.000000 4.665195 4.843555 3.858836 5.929340 4.498603 4.855911 3.754304 0.000000 4.794535 5.453403 4.604135 3.819824 5.988523 3.573467 6.947432 8.261962 0.000000 4.619964 3.832020 4.647212 4.763708 6.014587 3.691074 6.448276 7.069466 5.183137 0.000000 3.424311 3.583101 3.702529 4.626346 2.392667 5.251999 1.265528 3.230011 8.088998 7.131567 0.000000 3.831173 3.657583 4.283959 5.039453 2.905665 5.742300 1.868857 3.722442 8.605779 7.131087 0.962957 0.000000 3.294137 3.546495 2.592800 3.293246 4.711378 0.992016 5.300466 5.696145 3.131308 3.154142 6.163567 6.589014 0.000000 3.438371 3.846710 3.007893 3.008375 4.849912 1.635482 5.615788 6.490720 2.134596 3.507369 6.617035 7.063194 1.032310 0.000000 3.759344 3.916842 3.666055 5.045068 2.993441 5.133238 1.937914 2.267316 8.227216 7.144572 0.999017 1.590882 6.056031 6.631124 0.000000 3.382574 3.217298 2.942552 3.515062 4.852252 1.622747 5.372560 5.819452 3.764366 2.145642 6.171621 6.452234 1.034102 1.694778 6.092670 0.000000 4.027429 4.563377 3.960374 3.091523 5.310636 2.947325 6.257857 7.695063 0.961664 4.358283 7.393949 7.845838 2.509476 1.479295 7.561017 3.002903 0.000000 3.586116 4.230099 3.795284 2.434309 4.734722 3.170873 5.760494 7.640332 1.554072 4.717373 6.958362 7.404878 2.995667 2.055234 7.236884 3.434084 0.963448 0.000000 4.746035 4.872678 4.198479 6.052565 4.310166 5.397891 3.391904 0.959917 8.746945 7.476856 2.596682 3.020046 6.277272 7.014707 1.598356 6.347651 8.138651 7.982483 0.000000 5.606200 5.803073 5.032237 6.879171 5.046657 6.235574 4.092760 1.542467 9.530325 8.417230 3.185973 3.605353 7.124484 7.855565 2.241237 7.246667 8.966021 8.804083 0.960450 0.000000 3.832871 3.104858 3.746387 4.145583 5.221185 2.877045 5.608684 6.135008 4.951808 0.961260 6.275461 6.334976 2.506618 3.041313 6.245466 1.478569 4.101463 4.406262 6.553619 7.492319 0.000000 3.322103 2.350387 3.527935 3.758771 4.605426 3.078788 4.956681 5.880417 5.303194 1.555648 5.611962 5.585798 2.974686 3.441231 5.683546 2.054856 4.384966 4.484452 6.167850 7.124604 0.964000 0.000000 2.115290 3.172370 2.820698 2.507420 0.963751 4.266767 1.752026 4.988280 5.959451 6.726589 2.913664 3.543504 5.115834 5.120799 3.514289 5.409432 5.396136 4.739744 4.801483 5.430165 5.946797 5.395315 0.000000 BF3H13O6(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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0817,-.8031,.2924;-.0922,-.0253,1.4255;-.084,.0359,-.8603;.9985,-1.6511,.2216;-1.3464,-1.6149,.2937;1.3365,.7983,-1.0915;-2.3543,-1.1134,.3543;-3.3553,1.9626,-1.5512;4.3126,-1.1132,-1.5999;2.8133,2.4333,1.8699;-3.4949,-.5727,.4453;-3.7354,-.3407,1.3484;2.2523,1.1559,-.9589;2.9052,.3564,-.955;-3.6742,.2164,-.1406;2.2531,1.6223,-.0359;3.7801,-.8319,-.8502;3.3193,-1.6073,-.5116;-4.0152,1.5004,-1.0292;-4.8395,1.5437,-1.5202;2.066,2.2038,1.3105;1.4366,1.7092,1.8477;-1.3441,-2.4122,-.2476; 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0.000000 1.386436 0.000000 1.417288 2.294361 0.000000 1.391089 2.319282 2.297039 0.000000 1.512123 2.337443 2.389724 2.337973 0.000000 2.682016 3.066074 1.746836 3.021288 4.017862 0.000000 2.268703 2.732002 2.822733 3.349555 1.074179 4.505716 0.000000 5.520622 5.689808 4.900640 6.821050 5.076331 6.008894 4.207998 0.000000 4.536494 5.061703 4.530542 3.523097 5.782557 3.658608 6.727116 9.395012 0.000000 4.509689 3.534150 4.578281 4.897231 5.813253 3.733161 6.121892 7.679583 5.338132 0.000000 3.506704 3.684619 3.814047 4.687483 2.435557 5.435544 1.362630 3.351390 8.003166 6.799245 0.000000 4.038568 3.920217 4.506681 5.213603 3.029921 6.041107 2.025966 3.751238 8.574843 6.898990 0.962677 0.000000 3.328424 3.476077 2.656879 3.429834 4.774379 0.985195 5.321059 6.870389 3.237020 3.248957 6.274735 6.810873 0.000000 3.354156 3.650983 2.967868 3.027819 4.812724 1.619295 5.533117 7.589680 2.215851 3.659823 6.635778 7.184066 1.032464 0.000000 4.011240 4.232417 3.977136 5.259720 3.115717 5.523937 2.086233 2.387328 8.391085 7.076940 0.989116 1.593638 6.406990 6.881392 0.000000 3.351861 3.074900 2.944468 3.618410 4.818805 1.612312 5.286308 6.865281 3.789691 2.225609 6.164072 6.568860 1.032115 1.682109 6.345142 0.000000 3.680970 4.119240 3.729305 2.781637 5.008530 2.897395 5.917612 8.601116 0.963209 4.522830 7.170089 7.707172 2.511363 1.488860 7.567316 2.967092 0.000000 3.104827 3.692514 3.422398 1.979959 4.292982 3.075882 5.270499 8.310747 1.576407 4.823144 6.577830 7.112342 2.965706 2.063011 7.055677 3.355356 0.969323 0.000000 5.215015 5.489140 4.765230 6.475929 4.533704 6.094896 3.608830 0.963063 9.279368 7.881458 2.656701 3.120615 7.001832 7.618634 1.668523 7.024295 8.492722 8.100521 0.000000 6.001798 6.368834 5.548801 7.201886 5.197374 6.908143 4.278397 1.548578 10.014651 8.837737 3.284354 3.721935 7.837938 8.429180 2.350300 7.918586 9.263517 8.844098 0.963498 0.000000 3.643817 2.780848 3.621509 4.128997 4.974190 2.849123 5.291334 6.896653 4.882615 0.962928 6.012004 6.201617 2.512724 3.017141 6.266896 1.493073 4.003614 4.228698 7.065990 8.012967 0.000000 3.059721 1.969579 3.350051 3.648149 4.271159 3.060677 4.569380 6.570631 5.062757 1.577788 5.299005 5.422944 2.965375 3.343078 5.661117 2.071745 4.126535 4.127861 6.633350 7.579778 0.969445 0.000000 2.118288 3.187441 2.823967 2.483643 0.965093 4.439258 1.703377 5.504953 5.811227 6.597987 2.936822 3.615000 5.215006 5.132525 3.559057 5.413491 5.150504 4.360271 4.879602 5.412240 5.744126 5.092606 0.000000 BF3H13O6(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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0823,-.7442,.2381;.2049,.0762,1.349;.0273,.0444,-.9382;1.1073,-1.6786,.1302;-1.211,-1.5138,.3843;1.4718,.9575,-1.3003;-2.1541,-1.0144,.5067;-4.4418,2.0232,-1.2951;4.3416,-1.3103,-1.2173;2.5409,2.6838,1.8324;-3.3823,-.4554,.6963;-3.6937,-.2598,1.5859;2.3832,1.2638,-1.0856;2.9707,.4182,-1.0095;-3.8231,.1517,.0518;2.3221,1.7174,-.1605;3.6327,-.8844,-.7234;3.0064,-1.5575,-.4166;-4.6167,1.1046,-1.0645;-5.4323,.8526,-1.5113;1.9821,2.2103,1.2072;1.3968,1.6067,1.6898;-1.2759,-2.3273,-.131; 1.2228514 0.4135343 0.3775319 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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 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= 298 RedAO= T EigKep= 1.80D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 -1.85370188e-01 4.53681465e-01 -8.06642352e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.004146192 -0.004205901 -0.002294116 -0.003005371 0.006258143 -0.005260306 0.003092807 0.005371353 0.004043720 -0.006633076 -0.004619043 0.004667430 0.001182392 -0.001485075 0.000507218 -0.000233557 0.000513694 0.000775647 -0.002909894 -0.000743335 0.001266121 -0.001985816 0.002747433 0.002110884 -0.002067006 -0.000652316 0.002694943 -0.002697588 0.001567185 -0.001671483 0.001970790 0.001226195 -0.000945054 0.000626614 -0.000309174 -0.002192892 0.000230509 0.000009359 -0.000384335 0.001063325 0.001683493 -0.000772423 -0.000156631 -0.000914891 -0.000591093 0.000330865 -0.000532981 0.002292135 0.000326565 0.001577225 -0.000436109 0.001779873 -0.003487524 -0.002206319 -0.000998730 -0.001749063 -0.001254107 0.003957485 0.000846448 0.000446441 0.000411268 0.000380800 0.001415678 0.002763398 -0.003137599 -0.002834204 -0.001194412 -0.000344425 0.000622223 0.006633076 0.002443239 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.901571742685 -783.901572098555 -0.000000355870 -783.901572099979 -0.000000001424 -783.901572102061 -0.000000002082 -783.901572102167 -0.000000000106 -783.901572102 5 7.815312506333e+02 -3.174183623926e+03 9.450258941942e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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) PT14084.800S Wed Jun 28 09:34:39 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 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.993574 -0.388779 -0.429651 -0.400069 -0.751540 0.362476 0.611137 0.310828 0.324343 0.319806 -0.679444 0.311144 -0.618223 0.513947 0.490076 0.515223 -0.584537 0.326009 -0.605421 0.317793 -0.583740 0.321280 0.323767 1.00000 -24.79292 -24.78918 -24.78763 -19.34052 -19.32574 -19.29457 -19.29299 -19.28870 -19.28135 -7.01482 -1.35049 -1.30612 -1.30470 -1.24657 -1.22203 -1.18362 -1.17981 -1.17904 -1.16513 -0.75230 -0.75123 -0.74421 -0.73603 -0.70827 -0.70676 -0.70659 -0.69121 -0.67922 -0.65428 -0.64428 -0.60231 -0.58987 -0.56586 -0.56446 -0.55724 -0.55302 -0.54238 -0.54175 -0.53358 -0.52624 -0.51423 -0.50977 -0.48933 -0.48738 -0.48673 -0.47289 -0.13594 -0.12078 -0.10703 -0.09682 -0.07724 -0.06753 -0.04552 -0.03343 -0.02775 -0.01841 -0.00541 -0.00047 0.00236 0.01103 0.01436 0.01970 0.02561 0.03914 0.04270 0.04404 0.05526 0.06081 0.06595 0.06833 0.07245 0.07948 0.08122 0.08222 0.09452 0.11032 0.11380 0.12012 0.12413 0.13463 0.13675 0.14180 0.14328 0.15804 0.15842 0.16379 0.17640 0.18147 0.19185 0.20396 0.21182 0.22311 0.22974 0.23888 0.25075 0.26079 0.27776 0.30334 0.33642 0.33844 0.35149 0.36043 0.36330 0.36807 0.38013 0.38218 0.38561 0.40477 0.40871 0.41639 0.42043 0.43665 0.44264 0.45438 0.46430 0.47760 0.48581 0.50308 0.53561 0.62211 0.75156 0.77722 0.78759 0.80479 0.80694 0.81685 0.82875 0.83847 0.84275 0.85969 0.86203 0.87805 0.88647 0.89323 0.90024 0.90350 0.91552 0.92442 0.95632 1.03529 1.06032 1.08648 1.11160 1.11488 1.12556 1.13122 1.14569 1.17834 1.18267 1.19328 1.20413 1.20790 1.22864 1.25292 1.25572 1.26584 1.27613 1.27856 1.29699 1.30001 1.30465 1.30930 1.32983 1.33942 1.36762 1.36964 1.38602 1.40524 1.42203 1.43978 1.45174 1.47610 1.48790 1.49166 1.54505 1.55553 1.56726 1.61236 1.66309 1.70482 1.71590 1.72954 1.74662 1.83291 1.84153 1.85866 1.86288 1.87262 1.89718 1.90709 1.93802 1.95549 2.00852 2.03259 2.10192 2.10726 2.11228 2.11452 2.15669 2.17162 2.21303 2.24031 2.24610 2.26401 2.31895 2.33656 2.34198 2.42117 2.47779 2.50498 2.51266 2.54469 2.58938 2.59360 2.69983 2.70260 2.92498 2.97019 2.97994 2.98453 2.98865 2.99025 2.99643 3.04358 3.04842 3.07389 3.09751 3.12164 3.13894 3.16258 3.18975 3.20068 3.31367 3.44286 3.54074 3.55285 3.56370 3.58466 3.61330 3.63027 3.64986 3.65347 3.66168 3.67354 3.68375 3.69536 3.70311 3.71611 3.72437 3.74742 3.75443 3.75866 3.77672 3.82148 3.84316 3.94924 4.10387 4.12520 4.25075 4.50415 4.53156 4.78846 4.79417 4.79793 4.81549 4.86024 4.95140 5.12898 5.13684 5.20922 5.21861 5.33978 5.47618 5.47941 5.48894 5.52222 5.54255 5.63557 5.75038 6.14853 6.15848 6.24758 6.26161 6.34200 6.35613 6.41964 6.46988 6.49571 14.39373 49.69946 49.70815 49.73474 49.73839 49.74500 49.78148 66.68431 66.69700 66.70378 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.025228 -0.396384 -0.405426 -0.426380 -0.748473 0.339916 0.644391 0.314925 0.339491 0.334878 -0.742428 0.316012 -0.515497 0.483396 0.501388 0.487588 -0.616434 0.335585 -0.624019 0.313708 -0.618044 0.326369 0.330208 1.00000 -8.50509040e-01 5.01301626e-01 -3.69080477e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1618 1.2742 -0.9381 2.6790 14.8786 -39.4979 -47.0563 -5.5281 3.0405 6.0097 38.7704 -15.6060 -23.1645 -5.5281 3.0405 6.0097 -116.4170 4.4314 11.8427 3.7103 34.8843 -58.2519 -8.3463 17.7552 0.1673 44.4945 -740.5886 -474.3825 -296.9778 -335.5187 158.1023 -8.0838 42.9864 21.7292 30.9591 -269.3090 -222.5643 -106.3170 7.8498 75.7702 -5.0390 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9015721 7.782E-9 4.567E-6 25.8177828,-13.5752337,-12.2425491,3.5518063,-10.8492108,-6.5063164 C01 [X(B1F3H13O6)] 0.8770021 0.5845996 0.0000077 -0.000010376 0.000002739 0.000006745 -0.000000010 0.000000338 0.000000639 0.000008122 -0.000002630 0.000000500 0.000004530 0.000002823 -0.000001728 0.000012018 0.000001086 -0.000005538 -0.000003912 -0.000001880 -0.000007950 -0.000007315 -0.000003378 0.000001643 -0.000000046 -0.000007934 -0.000002233 0.000001372 0.000001895 -0.000002986 0.000002143 0.000000916 0.000004005 0.000003381 0.000003169 -0.000002244 0.000000228 0.000000377 0.000002677 -0.000004172 -0.000005492 -0.000001266 0.000004353 0.000008778 -0.000000680 -0.000002612 -0.000001288 -0.000001568 0.000000232 0.000000725 0.000008076 -0.000001002 -0.000007881 0.000002613 -0.000001183 0.000003178 0.000000942 0.000008434 0.000006362 0.000002446 -0.000007762 -0.000000154 -0.000001840 0.000002520 -0.000005764 -0.000009634 -0.000004113 0.000004240 0.000005409 -0.000004828 -0.000000227 0.000001972 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.228,-.7848,-.049;-.7176,-.2264,-1.2197;.0878,.2404,.8773;-1.1057,-1.6921,.5353;1.0311,-1.5442,-.4018;-1.2676,1.1839,1.4466;1.861,-1.0661,-.8882;4.3102,2.3303,-.472;-3.8595,-1.0999,2.6514;-3.2948,2.1721,-1.5284;2.9405,-.5391,-1.5313;2.9772,-.5349,-2.4933;-2.2241,1.4199,1.4454;-2.7409,.5673,1.7139;3.493,.2009,-1.1772;-2.4574,1.6637,.4701;-3.351,-.7781,1.8993;-2.7828,-1.4901,1.5681;4.4865,1.3869,-.5525;5.4112,1.2523,-.3174;-2.5492,1.8553,-1.0078;-2.0744,1.1723,-1.5058;1.3002,-2.2256,.2265; Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF11 gas EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.228,-.7848,-.049;-.7176,-.2264,-1.2197;.0878,.2404,.8773;-1.1057,-1.6921,.5353;1.0311,-1.5442,-.4018;-1.2676,1.1839,1.4466;1.861,-1.0661,-.8882;4.3102,2.3303,-.472;-3.8596,-1.0999,2.6514;-3.2948,2.1721,-1.5284;2.9405,-.5391,-1.5313;2.9772,-.5349,-2.4933;-2.2241,1.4199,1.4454;-2.7409,.5673,1.7139;3.493,.2009,-1.1772;-2.4574,1.6637,.4701;-3.351,-.7781,1.8993;-2.7828,-1.4901,1.5681;4.4865,1.3869,-.5525;5.4112,1.2523,-.3174;-2.5492,1.8553,-1.0078;-2.0744,1.1723,-1.5058;1.3002,-2.2256,.2265; Optimization basicity/ CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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/basicity/gas/CONF11/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 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3864 1.4173 1.3911 1.5121 1.7468 1.0742 0.9651 0.9852 1.3626 0.9631 0.9632 0.9629 0.9627 0.9891 1.0325 1.0321 1.4889 1.6685 1.4931 0.9693 0.9635 0.9694 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.8303 113.2352 107.4152 109.7515 109.2844 107.2061 115.5176 121.6916 115.7765 113.1832 151.9256 120.2338 124.2542 109.4643 106.7274 106.0915 109.1246 127.9923 109.317 112.3959 128.21 106.9898 124.2944 128.6743 109.472 112.8261 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 22 1 3 1 22 1 3 1 -1 -1 -1 -1 -2 -2 -2 -2 182.6979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.177 181.4111 168.7592 182.7732 183.3156 177.0512 182.8166 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 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 64.7257 -60.3793 -177.6772 56.6728 -159.0414 -62.4326 81.8532 178.6758 -37.0383 -3.4913 -89.0864 62.2477 124.6065 -84.0594 59.7783 -56.501 -74.9039 114.0281 79.5843 -91.4837 112.8112 -27.8582 -135.9276 83.403 -175.4653 41.8347 72.8397 -69.8604 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00043 0.00062 0.00090 0.00114 0.00126 0.00131 0.00163 0.00259 0.00367 0.00460 0.00952 0.01154 0.01356 0.01583 0.01783 0.01988 0.02010 0.02226 0.02610 0.02858 0.03076 0.03177 0.03235 0.03494 0.03857 0.03979 0.04165 0.04439 0.04898 0.05098 0.06304 0.07506 0.08235 0.08746 0.09250 0.09690 0.09767 0.10361 0.10414 0.10752 0.13125 0.15897 0.17262 0.25735 0.28130 0.29533 0.30472 0.33130 0.36168 0.39928 0.40574 0.44171 0.45155 0.50967 0.51059 0.52939 0.53469 0.53770 0.53869 0.53900 0.53971 0.83371 Angle between quadratic step and forces= 80.60 degrees. 1 2 3 0.00166745 0.00000114 0.00000000 0.00000064 0.00000005 0.00000005 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 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 2.61998 2.67829 2.62878 2.85750 3.30104 2.02990 1.82376 1.86175 2.57500 1.81993 1.82020 1.81967 1.81920 1.86916 1.95108 1.95041 2.81354 3.15305 2.82150 1.83176 1.82075 1.83199 1.91690 1.97633 1.87475 1.91552 1.90737 1.87110 2.01616 2.12392 2.02068 1.97542 2.65160 2.09848 2.16864 1.91051 1.86274 1.85165 1.90458 2.23389 1.90794 1.96168 2.23769 1.86732 2.16935 2.24579 1.91065 1.96919 3.18868 2.97015 3.16622 2.94540 3.18999 3.19946 3.09013 3.19075 1.12968 -1.05382 -3.10105 0.98913 -2.77580 -1.08965 1.42861 3.11848 -0.64644 -0.06094 -1.55485 1.08643 2.17479 -1.46711 1.04333 -0.98613 -1.30732 1.99017 1.38901 -1.59669 1.96893 -0.48622 -2.37238 1.45566 -3.06245 0.73015 1.27129 -1.21929 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00001 -0.00001 0.00010 -0.00042 -0.00020 0.00000 0.00003 0.00036 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 0.00018 0.00009 0.00009 -0.00001 -0.00002 -0.00004 -0.00001 0.00001 0.00013 0.00006 -0.00006 -0.00013 -0.00060 0.00002 -0.00018 -0.00003 0.00070 0.00028 0.00027 0.00001 0.00004 0.00004 0.00006 0.00005 0.00000 0.00003 -0.00014 0.00002 0.00011 0.00017 0.00005 0.00004 -0.00002 -0.00004 0.00003 -0.00011 -0.00002 -0.00001 0.00006 0.00001 -0.00065 -0.00069 -0.00053 0.00210 0.00175 0.00207 0.00173 0.00210 0.00176 0.00077 -0.00159 -0.00028 -0.00116 0.00015 -0.00072 -0.00082 -0.00167 -0.00140 -0.00043 -0.00016 0.00074 0.00058 0.00081 0.00065 0.00072 0.00019 0.00067 0.00014 -0.00006 -0.00001 -0.00001 0.00010 -0.00042 -0.00020 0.00000 0.00003 0.00036 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 0.00018 0.00009 0.00009 -0.00001 -0.00002 -0.00004 -0.00001 0.00001 0.00013 0.00006 -0.00006 -0.00013 -0.00060 0.00002 -0.00018 -0.00003 0.00070 0.00028 0.00027 0.00001 0.00004 0.00004 0.00006 0.00005 0.00000 0.00003 -0.00014 0.00002 0.00011 0.00017 0.00005 0.00004 -0.00002 -0.00004 0.00003 -0.00011 -0.00002 -0.00001 0.00006 0.00001 -0.00065 -0.00069 -0.00053 0.00210 0.00175 0.00207 0.00173 0.00210 0.00176 0.00077 -0.00159 -0.00028 -0.00116 0.00015 -0.00072 -0.00082 -0.00167 -0.00140 -0.00043 -0.00016 0.00074 0.00058 0.00081 0.00065 0.00072 0.00019 0.00067 0.00014 2.61993 2.67828 2.62876 2.85760 3.30062 2.02970 1.82377 1.86178 2.57536 1.81991 1.82019 1.81966 1.81918 1.86913 1.95101 1.95036 2.81372 3.15314 2.82158 1.83174 1.82073 1.83195 1.91689 1.97634 1.87488 1.91559 1.90732 1.87097 2.01556 2.12394 2.02050 1.97539 2.65230 2.09875 2.16892 1.91052 1.86278 1.85168 1.90464 2.23394 1.90794 1.96171 2.23754 1.86734 2.16945 2.24596 1.91069 1.96922 3.18866 2.97011 3.16625 2.94530 3.18997 3.19946 3.09019 3.19076 1.12903 -1.05451 -3.10159 0.99122 -2.77404 -1.08758 1.43033 3.12058 -0.64468 -0.06017 -1.55644 1.08615 2.17363 -1.46697 1.04261 -0.98695 -1.30899 1.98876 1.38858 -1.59686 1.96967 -0.48564 -2.37158 1.45630 -3.06173 0.73035 1.27196 -1.21916 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.005060 0.001668 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.440271e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 663.7447807162 23 23 23 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) -0.0198737198 0.000000 1.386436 0.000000 1.417288 2.294361 0.000000 1.391089 2.319282 2.297039 0.000000 1.512123 2.337443 2.389724 2.337973 0.000000 2.682016 3.066074 1.746836 3.021288 4.017862 0.000000 2.268703 2.732002 2.822733 3.349555 1.074179 4.505716 0.000000 5.520622 5.689808 4.900640 6.821050 5.076331 6.008894 4.207998 0.000000 4.536494 5.061703 4.530542 3.523097 5.782557 3.658608 6.727116 9.395012 0.000000 4.509689 3.534150 4.578281 4.897231 5.813253 3.733161 6.121892 7.679583 5.338132 0.000000 3.506704 3.684619 3.814047 4.687483 2.435557 5.435544 1.362630 3.351390 8.003166 6.799245 0.000000 4.038568 3.920217 4.506681 5.213603 3.029921 6.041107 2.025966 3.751238 8.574843 6.898990 0.962677 0.000000 3.328424 3.476077 2.656879 3.429834 4.774379 0.985195 5.321059 6.870389 3.237020 3.248957 6.274735 6.810873 0.000000 3.354156 3.650983 2.967868 3.027819 4.812724 1.619295 5.533117 7.589680 2.215851 3.659823 6.635778 7.184066 1.032464 0.000000 4.011240 4.232417 3.977136 5.259720 3.115717 5.523937 2.086233 2.387328 8.391085 7.076940 0.989116 1.593638 6.406990 6.881392 0.000000 3.351861 3.074900 2.944468 3.618410 4.818805 1.612312 5.286308 6.865281 3.789691 2.225609 6.164072 6.568860 1.032115 1.682109 6.345142 0.000000 3.680970 4.119240 3.729305 2.781637 5.008530 2.897395 5.917612 8.601116 0.963209 4.522830 7.170089 7.707172 2.511363 1.488860 7.567316 2.967092 0.000000 3.104827 3.692514 3.422398 1.979959 4.292982 3.075882 5.270499 8.310747 1.576407 4.823144 6.577830 7.112342 2.965706 2.063011 7.055677 3.355356 0.969323 0.000000 5.215015 5.489140 4.765230 6.475929 4.533704 6.094896 3.608830 0.963063 9.279368 7.881458 2.656701 3.120615 7.001832 7.618634 1.668523 7.024295 8.492722 8.100521 0.000000 6.001798 6.368834 5.548801 7.201886 5.197374 6.908143 4.278397 1.548578 10.014651 8.837737 3.284354 3.721935 7.837938 8.429180 2.350300 7.918586 9.263517 8.844098 0.963498 0.000000 3.643817 2.780848 3.621509 4.128997 4.974190 2.849123 5.291334 6.896653 4.882615 0.962928 6.012004 6.201617 2.512724 3.017141 6.266896 1.493073 4.003614 4.228698 7.065990 8.012967 0.000000 3.059721 1.969579 3.350051 3.648149 4.271159 3.060677 4.569380 6.570631 5.062757 1.577788 5.299005 5.422944 2.965375 3.343078 5.661117 2.071745 4.126535 4.127861 6.633350 7.579778 0.969445 0.000000 2.118288 3.187441 2.823967 2.483643 0.965093 4.439258 1.703377 5.504953 5.811227 6.597987 2.936822 3.615000 5.215006 5.132525 3.559057 5.413491 5.150504 4.360271 4.879602 5.412240 5.744126 5.092606 0.000000 BF3H13O6(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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0823,-.7442,.2381;.2049,.0762,1.349;.0273,.0444,-.9382;1.1073,-1.6786,.1302;-1.211,-1.5138,.3843;1.4718,.9575,-1.3003;-2.1541,-1.0144,.5067;-4.4418,2.0232,-1.2951;4.3416,-1.3103,-1.2173;2.5409,2.6838,1.8324;-3.3823,-.4554,.6963;-3.6937,-.2598,1.5859;2.3832,1.2638,-1.0856;2.9707,.4182,-1.0095;-3.8231,.1517,.0518;2.3221,1.7174,-.1605;3.6327,-.8844,-.7234;3.0064,-1.5575,-.4166;-4.6167,1.1046,-1.0645;-5.4323,.8526,-1.5113;1.9821,2.2103,1.2072;1.3968,1.6067,1.6898;-1.2759,-2.3273,-.131; 1.2228514 0.4135343 0.3775319 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= 298 RedAO= T EigKep= 1.80D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901572102156 -783.901572102 1 7.815312148715e+02 -3.174183630318e+03 9.450259363474e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.73D+01 9.81D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.89D+00 1.58D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.87D-02 1.25D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 6.33D-05 1.19D-03. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.70D-08 4.61D-05. 44 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 9.36D-11 1.00D-06. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 6.71D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 394 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 68.847 -2.460 61.842 -0.877 1.521 57.465 74.402 -2.089 73.291 -0.469 1.748 70.233 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2712.500S Wed Jun 28 09:40:21 2023 -24.79292 -24.78918 -24.78763 -19.34052 -19.32574 -19.29457 -19.29299 -19.28869 -19.28135 -7.01482 -1.35049 -1.30612 -1.30470 -1.24657 -1.22202 -1.18362 -1.17981 -1.17904 -1.16513 -0.75230 -0.75123 -0.74421 -0.73603 -0.70827 -0.70676 -0.70659 -0.69121 -0.67921 -0.65428 -0.64428 -0.60231 -0.58987 -0.56586 -0.56446 -0.55724 -0.55302 -0.54238 -0.54175 -0.53358 -0.52624 -0.51423 -0.50977 -0.48933 -0.48738 -0.48673 -0.47289 -0.13594 -0.12078 -0.10703 -0.09682 -0.07724 -0.06753 -0.04552 -0.03343 -0.02775 -0.01841 -0.00541 -0.00047 0.00236 0.01103 0.01436 0.01970 0.02561 0.03914 0.04270 0.04404 0.05526 0.06081 0.06595 0.06833 0.07245 0.07948 0.08122 0.08222 0.09452 0.11032 0.11380 0.12012 0.12413 0.13463 0.13675 0.14180 0.14328 0.15804 0.15842 0.16379 0.17640 0.18147 0.19185 0.20396 0.21182 0.22312 0.22974 0.23888 0.25075 0.26079 0.27776 0.30334 0.33642 0.33844 0.35149 0.36043 0.36330 0.36807 0.38013 0.38218 0.38561 0.40477 0.40871 0.41639 0.42043 0.43665 0.44264 0.45438 0.46430 0.47760 0.48581 0.50308 0.53561 0.62211 0.75156 0.77722 0.78759 0.80479 0.80694 0.81685 0.82875 0.83847 0.84275 0.85969 0.86203 0.87805 0.88647 0.89324 0.90024 0.90350 0.91552 0.92442 0.95632 1.03529 1.06032 1.08648 1.11160 1.11488 1.12557 1.13122 1.14569 1.17834 1.18267 1.19328 1.20413 1.20790 1.22864 1.25292 1.25572 1.26584 1.27613 1.27856 1.29699 1.30001 1.30465 1.30930 1.32983 1.33942 1.36762 1.36964 1.38602 1.40524 1.42203 1.43978 1.45174 1.47610 1.48790 1.49166 1.54505 1.55553 1.56726 1.61236 1.66309 1.70482 1.71590 1.72954 1.74662 1.83291 1.84153 1.85866 1.86288 1.87262 1.89718 1.90709 1.93802 1.95549 2.00852 2.03259 2.10192 2.10726 2.11228 2.11452 2.15669 2.17162 2.21303 2.24031 2.24610 2.26401 2.31895 2.33656 2.34198 2.42117 2.47779 2.50498 2.51266 2.54469 2.58938 2.59360 2.69983 2.70260 2.92498 2.97019 2.97994 2.98453 2.98865 2.99025 2.99643 3.04358 3.04842 3.07389 3.09751 3.12164 3.13894 3.16258 3.18975 3.20068 3.31367 3.44286 3.54074 3.55285 3.56370 3.58466 3.61330 3.63027 3.64986 3.65347 3.66168 3.67354 3.68375 3.69536 3.70311 3.71611 3.72437 3.74742 3.75443 3.75866 3.77672 3.82148 3.84316 3.94924 4.10387 4.12520 4.25075 4.50415 4.53156 4.78846 4.79417 4.79793 4.81550 4.86024 4.95140 5.12898 5.13684 5.20922 5.21861 5.33978 5.47618 5.47941 5.48894 5.52222 5.54255 5.63557 5.75038 6.14853 6.15848 6.24758 6.26161 6.34200 6.35613 6.41964 6.46988 6.49571 14.39373 49.69946 49.70815 49.73474 49.73839 49.74500 49.78148 66.68431 66.69700 66.70378 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.025227 -0.396384 -0.405426 -0.426380 -0.748472 0.339917 0.644391 0.314925 0.339491 0.334878 -0.742427 0.316012 -0.515498 0.483396 0.501388 0.487588 -0.616434 0.335585 -0.624019 0.313708 -0.618043 0.326369 0.330208 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.025227 -0.396384 -0.405426 -0.426380 0.226127 0.074972 0.795403 0.058642 0.004615 0.043204 1.00000 -8.50509841e-01 5.01301734e-01 -3.69080439e-01 6.88472418e+01 -2.45965207e+00 6.18417371e+01 -8.77363449e-01 1.52129316e+00 5.74647846e+01 -3.2935 -2.1697 0.0005 0.0007 0.0008 1.0950 10.4774 16.3469 30.6231 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9015721 6.054E-9 4.581E-6 0.1722323 0.1922758 -783.7092963 -783.7083521 -783.7811345 25.8177763,-13.5752278,-12.2425486,3.5518039,-10.8492077,-6.5063141 C01 [X(B1F3H13O6)] 0.8770028 0.5845997 0.0000074 2.102443 -0.060856 -0.1361059 -0.256611 1.8330286 0.0473064 -0.154385 0.0075333 1.8106214 -0.6578981 0.1741788 -0.1574054 0.2171439 -0.6037629 0.1872023 -0.1887912 0.2168932 -0.8221833 -0.6755625 0.0309872 0.0096605 0.1451837 -0.818283 -0.3226977 0.0834909 -0.3151118 -0.7113606 -0.886457 -0.2068311 0.2661879 -0.2120041 -0.6867634 0.1564483 0.2771866 0.1430956 -0.5881498 -1.410881 -0.0065671 0.4219144 0.0047783 -0.7509283 0.0514053 0.4543539 0.027476 -0.6533493 0.7167797 -0.1863378 -0.08981 -0.164839 0.419436 0.1009095 -0.0498945 0.0870625 0.3512993 1.288711 0.4363516 -0.5680625 0.5694687 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.228,-.7848,-.049;-.7176,-.2264,-1.2197;.0878,.2404,.8773;-1.1057,-1.6921,.5353;1.0311,-1.5442,-.4018;-1.2676,1.1839,1.4466;1.861,-1.0661,-.8882;4.3102,2.3303,-.472;-3.8595,-1.0999,2.6514;-3.2948,2.1721,-1.5284;2.9405,-.5391,-1.5313;2.9772,-.5349,-2.4933;-2.2241,1.4199,1.4454;-2.7409,.5673,1.7139;3.493,.2009,-1.1772;-2.4574,1.6637,.4701;-3.351,-.7781,1.8993;-2.7828,-1.4901,1.5681;4.4865,1.3869,-.5525;5.4112,1.2523,-.3174;-2.5492,1.8553,-1.0078;-2.0744,1.1723,-1.5058;1.3002,-2.2256,.2265; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.228,-.7848,-.049;-.7176,-.2264,-1.2197;.0878,.2404,.8773;-1.1057,-1.6921,.5353;1.0311,-1.5442,-.4018;-1.2676,1.1839,1.4466;1.861,-1.0661,-.8882;4.3102,2.3303,-.472;-3.8596,-1.0999,2.6514;-3.2948,2.1721,-1.5284;2.9405,-.5391,-1.5313;2.9772,-.5349,-2.4933;-2.2241,1.4199,1.4454;-2.7409,.5673,1.7139;3.493,.2009,-1.1772;-2.4574,1.6637,.4701;-3.351,-.7781,1.8993;-2.7828,-1.4901,1.5681;4.4865,1.3869,-.5525;5.4112,1.2523,-.3174;-2.5492,1.8553,-1.0078;-2.0744,1.1723,-1.5058;1.3002,-2.2256,.2265; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 663.7447807162 23 23 23 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) -0.0198737198 0.000000 1.386436 0.000000 1.417288 2.294361 0.000000 1.391089 2.319282 2.297039 0.000000 1.512123 2.337443 2.389724 2.337973 0.000000 2.682016 3.066074 1.746836 3.021288 4.017862 0.000000 2.268703 2.732002 2.822733 3.349555 1.074179 4.505716 0.000000 5.520622 5.689808 4.900640 6.821050 5.076331 6.008894 4.207998 0.000000 4.536494 5.061703 4.530542 3.523097 5.782557 3.658608 6.727116 9.395012 0.000000 4.509689 3.534150 4.578281 4.897231 5.813253 3.733161 6.121892 7.679583 5.338132 0.000000 3.506704 3.684619 3.814047 4.687483 2.435557 5.435544 1.362630 3.351390 8.003166 6.799245 0.000000 4.038568 3.920217 4.506681 5.213603 3.029921 6.041107 2.025966 3.751238 8.574843 6.898990 0.962677 0.000000 3.328424 3.476077 2.656879 3.429834 4.774379 0.985195 5.321059 6.870389 3.237020 3.248957 6.274735 6.810873 0.000000 3.354156 3.650983 2.967868 3.027819 4.812724 1.619295 5.533117 7.589680 2.215851 3.659823 6.635778 7.184066 1.032464 0.000000 4.011240 4.232417 3.977136 5.259720 3.115717 5.523937 2.086233 2.387328 8.391085 7.076940 0.989116 1.593638 6.406990 6.881392 0.000000 3.351861 3.074900 2.944468 3.618410 4.818805 1.612312 5.286308 6.865281 3.789691 2.225609 6.164072 6.568860 1.032115 1.682109 6.345142 0.000000 3.680970 4.119240 3.729305 2.781637 5.008530 2.897395 5.917612 8.601116 0.963209 4.522830 7.170089 7.707172 2.511363 1.488860 7.567316 2.967092 0.000000 3.104827 3.692514 3.422398 1.979959 4.292982 3.075882 5.270499 8.310747 1.576407 4.823144 6.577830 7.112342 2.965706 2.063011 7.055677 3.355356 0.969323 0.000000 5.215015 5.489140 4.765230 6.475929 4.533704 6.094896 3.608830 0.963063 9.279368 7.881458 2.656701 3.120615 7.001832 7.618634 1.668523 7.024295 8.492722 8.100521 0.000000 6.001798 6.368834 5.548801 7.201886 5.197374 6.908143 4.278397 1.548578 10.014651 8.837737 3.284354 3.721935 7.837938 8.429180 2.350300 7.918586 9.263517 8.844098 0.963498 0.000000 3.643817 2.780848 3.621509 4.128997 4.974190 2.849123 5.291334 6.896653 4.882615 0.962928 6.012004 6.201617 2.512724 3.017141 6.266896 1.493073 4.003614 4.228698 7.065990 8.012967 0.000000 3.059721 1.969579 3.350051 3.648149 4.271159 3.060677 4.569380 6.570631 5.062757 1.577788 5.299005 5.422944 2.965375 3.343078 5.661117 2.071745 4.126535 4.127861 6.633350 7.579778 0.969445 0.000000 2.118288 3.187441 2.823967 2.483643 0.965093 4.439258 1.703377 5.504953 5.811227 6.597987 2.936822 3.615000 5.215006 5.132525 3.559057 5.413491 5.150504 4.360271 4.879602 5.412240 5.744126 5.092606 0.000000 BF3H13O6(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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0823,-.7442,.2381;.2049,.0762,1.349;.0273,.0444,-.9382;1.1073,-1.6786,.1302;-1.211,-1.5138,.3843;1.4718,.9575,-1.3003;-2.1541,-1.0144,.5067;-4.4418,2.0232,-1.2951;4.3416,-1.3103,-1.2173;2.5409,2.6838,1.8324;-3.3823,-.4554,.6963;-3.6937,-.2598,1.5859;2.3832,1.2638,-1.0856;2.9707,.4182,-1.0095;-3.8231,.1517,.0518;2.3221,1.7174,-.1605;3.6327,-.8844,-.7234;3.0064,-1.5575,-.4166;-4.6167,1.1046,-1.0645;-5.4323,.8526,-1.5113;1.9821,2.2103,1.2072;1.3968,1.6067,1.6898;-1.2759,-2.3273,-.131; 1.2228514 0.4135343 0.3775319 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= 298 RedAO= T EigKep= 1.80D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901572102160 -783.901572102 1 7.815312656077e+02 -3.174183644833e+03 9.450259001263e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT34.600S Wed Jun 28 09:40:25 2023 -24.79292 -24.78918 -24.78763 -19.34052 -19.32574 -19.29457 -19.29299 -19.28870 -19.28135 -7.01482 -1.35049 -1.30612 -1.30470 -1.24657 -1.22203 -1.18362 -1.17981 -1.17905 -1.16514 -0.75230 -0.75123 -0.74421 -0.73603 -0.70827 -0.70676 -0.70659 -0.69121 -0.67922 -0.65428 -0.64428 -0.60231 -0.58987 -0.56586 -0.56446 -0.55724 -0.55302 -0.54238 -0.54175 -0.53358 -0.52624 -0.51423 -0.50977 -0.48933 -0.48738 -0.48673 -0.47289 -0.13594 -0.12078 -0.10703 -0.09682 -0.07724 -0.06753 -0.04552 -0.03343 -0.02775 -0.01841 -0.00541 -0.00047 0.00236 0.01103 0.01436 0.01970 0.02561 0.03914 0.04270 0.04404 0.05526 0.06081 0.06595 0.06833 0.07245 0.07948 0.08122 0.08222 0.09452 0.11032 0.11380 0.12012 0.12413 0.13463 0.13675 0.14180 0.14328 0.15804 0.15842 0.16379 0.17640 0.18147 0.19185 0.20396 0.21182 0.22311 0.22974 0.23888 0.25075 0.26079 0.27776 0.30334 0.33642 0.33844 0.35149 0.36043 0.36330 0.36807 0.38013 0.38218 0.38561 0.40477 0.40871 0.41639 0.42043 0.43665 0.44264 0.45438 0.46430 0.47760 0.48581 0.50308 0.53561 0.62211 0.75156 0.77722 0.78759 0.80479 0.80694 0.81685 0.82875 0.83847 0.84275 0.85969 0.86203 0.87805 0.88647 0.89323 0.90024 0.90350 0.91552 0.92442 0.95632 1.03529 1.06032 1.08648 1.11160 1.11488 1.12556 1.13122 1.14569 1.17834 1.18267 1.19328 1.20413 1.20790 1.22864 1.25292 1.25572 1.26584 1.27613 1.27856 1.29699 1.30001 1.30465 1.30930 1.32983 1.33942 1.36762 1.36964 1.38602 1.40524 1.42203 1.43978 1.45174 1.47610 1.48790 1.49166 1.54505 1.55553 1.56725 1.61236 1.66309 1.70482 1.71590 1.72954 1.74662 1.83291 1.84153 1.85866 1.86288 1.87262 1.89718 1.90709 1.93802 1.95549 2.00852 2.03259 2.10192 2.10726 2.11228 2.11452 2.15669 2.17162 2.21303 2.24031 2.24610 2.26401 2.31895 2.33656 2.34198 2.42117 2.47779 2.50498 2.51266 2.54469 2.58938 2.59360 2.69983 2.70260 2.92498 2.97019 2.97994 2.98453 2.98865 2.99025 2.99643 3.04358 3.04842 3.07389 3.09751 3.12164 3.13894 3.16258 3.18975 3.20068 3.31367 3.44286 3.54074 3.55285 3.56370 3.58466 3.61330 3.63027 3.64986 3.65347 3.66168 3.67354 3.68375 3.69536 3.70311 3.71611 3.72437 3.74742 3.75443 3.75866 3.77672 3.82148 3.84316 3.94924 4.10387 4.12520 4.25075 4.50415 4.53156 4.78846 4.79417 4.79793 4.81549 4.86024 4.95140 5.12898 5.13684 5.20922 5.21861 5.33978 5.47618 5.47941 5.48894 5.52222 5.54255 5.63557 5.75038 6.14853 6.15848 6.24758 6.26161 6.34200 6.35613 6.41964 6.46988 6.49571 14.39373 49.69946 49.70815 49.73474 49.73839 49.74500 49.78148 66.68431 66.69700 66.70378 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.025228 -0.396384 -0.405427 -0.426380 -0.748473 0.339916 0.644391 0.314925 0.339491 0.334878 -0.742429 0.316013 -0.515497 0.483396 0.501389 0.487588 -0.616435 0.335586 -0.624018 0.313708 -0.618044 0.326369 0.330208 1.00000 -2.1618 1.2742 -0.9381 2.6790 14.8786 -39.4978 -47.0563 -5.5281 3.0405 6.0097 38.7704 -15.6060 -23.1645 -5.5281 3.0405 6.0097 -116.4171 4.4314 11.8427 3.7103 34.8843 -58.2519 -8.3464 17.7552 0.1673 44.4945 -740.5882 -474.3824 -296.9778 -335.5188 158.1022 -8.0838 42.9864 21.7291 30.9591 -269.3089 -222.5642 -106.3170 7.8498 75.7702 -5.0390 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF11 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9015721 RMSD=8.985e-09 Dipole=0.8770017,0.5845997,0.0000067 Quadrupole=25.8177796,-13.5752339,-12.2425457,3.5518108,-10.8492144,-6.5063179 PG=C01 [X(B1F3H13O6)] 0 -0.2279501115 -0.7847849151 -0.0489673512 0 -0.7175518708 -0.2263989083 -1.2197367078 0 0.087841134 0.2404113926 0.8772899149 0 -1.10574862 -1.6921361362 0.5352526956 0 1.0311240414 -1.5442425489 -0.4017749597 0 -1.2675908866 1.1838705295 1.4466101512 0 1.8609763363 -1.0660950228 -0.8881709453 0 4.3101831436 2.3302874397 -0.4719760026 0 -3.8595498051 -1.0999107672 2.6513950766 0 -3.2947522754 2.1721435276 -1.5283558374 0 2.940523895 -0.5391400846 -1.5313317428 0 2.9771717844 -0.5348674495 -2.4933016206 0 -2.2241011276 1.4198713105 1.4454485094 0 -2.7408599917 0.5672867344 1.7138562077 0 3.4930255987 0.2008970721 -1.1771607102 0 -2.4574093031 1.6637024039 0.4700639205 0 -3.3510294799 -0.7780743269 1.8993313373 0 -2.7828229346 -1.4901437377 1.5681419165 0 4.4865427379 1.3869407481 -0.5525055345 0 5.4111751518 1.2523146849 -0.3174316653 0 -2.549192781 1.8552583657 -1.0078223089 0 -2.0744419173 1.1722689578 -1.5057791498 0 1.3001815274 -2.2256496712 0.2264745702 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.228,-.7848,-.049;-.7176,-.2264,-1.2197;.0878,.2404,.8773;-1.1057,-1.6921,.5353;1.0311,-1.5442,-.4018;-1.2676,1.1839,1.4466;1.861,-1.0661,-.8882;4.3102,2.3303,-.472;-3.8596,-1.0999,2.6514;-3.2948,2.1721,-1.5284;2.9405,-.5391,-1.5313;2.9772,-.5349,-2.4933;-2.2241,1.4199,1.4454;-2.7409,.5673,1.7139;3.493,.2009,-1.1772;-2.4574,1.6637,.4701;-3.351,-.7781,1.8993;-2.7828,-1.4901,1.5681;4.4865,1.3869,-.5525;5.4112,1.2523,-.3174;-2.5492,1.8553,-1.0078;-2.0744,1.1723,-1.5058;1.3002,-2.2256,.2265; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 663.7447807162 23 23 23 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) -0.0198737198 0.000000 1.386436 0.000000 1.417288 2.294361 0.000000 1.391089 2.319282 2.297039 0.000000 1.512123 2.337443 2.389724 2.337973 0.000000 2.682016 3.066074 1.746836 3.021288 4.017862 0.000000 2.268703 2.732002 2.822733 3.349555 1.074179 4.505716 0.000000 5.520622 5.689808 4.900640 6.821050 5.076331 6.008894 4.207998 0.000000 4.536494 5.061703 4.530542 3.523097 5.782557 3.658608 6.727116 9.395012 0.000000 4.509689 3.534150 4.578281 4.897231 5.813253 3.733161 6.121892 7.679583 5.338132 0.000000 3.506704 3.684619 3.814047 4.687483 2.435557 5.435544 1.362630 3.351390 8.003166 6.799245 0.000000 4.038568 3.920217 4.506681 5.213603 3.029921 6.041107 2.025966 3.751238 8.574843 6.898990 0.962677 0.000000 3.328424 3.476077 2.656879 3.429834 4.774379 0.985195 5.321059 6.870389 3.237020 3.248957 6.274735 6.810873 0.000000 3.354156 3.650983 2.967868 3.027819 4.812724 1.619295 5.533117 7.589680 2.215851 3.659823 6.635778 7.184066 1.032464 0.000000 4.011240 4.232417 3.977136 5.259720 3.115717 5.523937 2.086233 2.387328 8.391085 7.076940 0.989116 1.593638 6.406990 6.881392 0.000000 3.351861 3.074900 2.944468 3.618410 4.818805 1.612312 5.286308 6.865281 3.789691 2.225609 6.164072 6.568860 1.032115 1.682109 6.345142 0.000000 3.680970 4.119240 3.729305 2.781637 5.008530 2.897395 5.917612 8.601116 0.963209 4.522830 7.170089 7.707172 2.511363 1.488860 7.567316 2.967092 0.000000 3.104827 3.692514 3.422398 1.979959 4.292982 3.075882 5.270499 8.310747 1.576407 4.823144 6.577830 7.112342 2.965706 2.063011 7.055677 3.355356 0.969323 0.000000 5.215015 5.489140 4.765230 6.475929 4.533704 6.094896 3.608830 0.963063 9.279368 7.881458 2.656701 3.120615 7.001832 7.618634 1.668523 7.024295 8.492722 8.100521 0.000000 6.001798 6.368834 5.548801 7.201886 5.197374 6.908143 4.278397 1.548578 10.014651 8.837737 3.284354 3.721935 7.837938 8.429180 2.350300 7.918586 9.263517 8.844098 0.963498 0.000000 3.643817 2.780848 3.621509 4.128997 4.974190 2.849123 5.291334 6.896653 4.882615 0.962928 6.012004 6.201617 2.512724 3.017141 6.266896 1.493073 4.003614 4.228698 7.065990 8.012967 0.000000 3.059721 1.969579 3.350051 3.648149 4.271159 3.060677 4.569380 6.570631 5.062757 1.577788 5.299005 5.422944 2.965375 3.343078 5.661117 2.071745 4.126535 4.127861 6.633350 7.579778 0.969445 0.000000 2.118288 3.187441 2.823967 2.483643 0.965093 4.439258 1.703377 5.504953 5.811227 6.597987 2.936822 3.615000 5.215006 5.132525 3.559057 5.413491 5.150504 4.360271 4.879602 5.412240 5.744126 5.092606 0.000000 BF3H13O6(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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0823,-.7442,.2381;.2049,.0762,1.349;.0273,.0444,-.9382;1.1073,-1.6786,.1302;-1.211,-1.5138,.3843;1.4718,.9575,-1.3003;-2.1541,-1.0144,.5067;-4.4418,2.0232,-1.2951;4.3416,-1.3103,-1.2173;2.5409,2.6838,1.8324;-3.3823,-.4554,.6963;-3.6937,-.2598,1.5859;2.3832,1.2638,-1.0856;2.9707,.4182,-1.0095;-3.8231,.1517,.0518;2.3221,1.7174,-.1605;3.6327,-.8844,-.7234;3.0064,-1.5575,-.4166;-4.6167,1.1046,-1.0645;-5.4323,.8526,-1.5113;1.9821,2.2103,1.2072;1.3968,1.6067,1.6898;-1.2759,-2.3273,-.131; 1.2228514 0.4135343 0.3775319 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= 298 RedAO= T EigKep= 1.80D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901572102160 -783.901572102 1 7.815312656077e+02 -3.174183644833e+03 9.450259001263e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT913.100S Wed Jun 28 09:42:36 2023 -24.79292 -24.78918 -24.78763 -19.34052 -19.32574 -19.29457 -19.29299 -19.28870 -19.28135 -7.01482 -1.35049 -1.30612 -1.30470 -1.24657 -1.22203 -1.18362 -1.17981 -1.17905 -1.16514 -0.75230 -0.75123 -0.74421 -0.73603 -0.70827 -0.70676 -0.70659 -0.69121 -0.67922 -0.65428 -0.64428 -0.60231 -0.58987 -0.56586 -0.56446 -0.55724 -0.55302 -0.54238 -0.54175 -0.53358 -0.52624 -0.51423 -0.50977 -0.48933 -0.48738 -0.48673 -0.47289 -0.13594 -0.12078 -0.10703 -0.09682 -0.07724 -0.06753 -0.04552 -0.03343 -0.02775 -0.01841 -0.00541 -0.00047 0.00236 0.01103 0.01436 0.01970 0.02561 0.03914 0.04270 0.04404 0.05526 0.06081 0.06595 0.06833 0.07245 0.07948 0.08122 0.08222 0.09452 0.11032 0.11380 0.12012 0.12413 0.13463 0.13675 0.14180 0.14328 0.15804 0.15842 0.16379 0.17640 0.18147 0.19185 0.20396 0.21182 0.22311 0.22974 0.23888 0.25075 0.26079 0.27776 0.30334 0.33642 0.33844 0.35149 0.36043 0.36330 0.36807 0.38013 0.38218 0.38561 0.40477 0.40871 0.41639 0.42043 0.43665 0.44264 0.45438 0.46430 0.47760 0.48581 0.50308 0.53561 0.62211 0.75156 0.77722 0.78759 0.80479 0.80694 0.81685 0.82875 0.83847 0.84275 0.85969 0.86203 0.87805 0.88647 0.89323 0.90024 0.90350 0.91552 0.92442 0.95632 1.03529 1.06032 1.08648 1.11160 1.11488 1.12556 1.13122 1.14569 1.17834 1.18267 1.19328 1.20413 1.20790 1.22864 1.25292 1.25572 1.26584 1.27613 1.27856 1.29699 1.30001 1.30465 1.30930 1.32983 1.33942 1.36762 1.36964 1.38602 1.40524 1.42203 1.43978 1.45174 1.47610 1.48790 1.49166 1.54505 1.55553 1.56725 1.61236 1.66309 1.70482 1.71590 1.72954 1.74662 1.83291 1.84153 1.85866 1.86288 1.87262 1.89718 1.90709 1.93802 1.95549 2.00852 2.03259 2.10192 2.10726 2.11228 2.11452 2.15669 2.17162 2.21303 2.24031 2.24610 2.26401 2.31895 2.33656 2.34198 2.42117 2.47779 2.50498 2.51266 2.54469 2.58938 2.59360 2.69983 2.70260 2.92498 2.97019 2.97994 2.98453 2.98865 2.99025 2.99643 3.04358 3.04842 3.07389 3.09751 3.12164 3.13894 3.16258 3.18975 3.20068 3.31367 3.44286 3.54074 3.55285 3.56370 3.58466 3.61330 3.63027 3.64986 3.65347 3.66168 3.67354 3.68375 3.69536 3.70311 3.71611 3.72437 3.74742 3.75443 3.75866 3.77672 3.82148 3.84316 3.94924 4.10387 4.12520 4.25075 4.50415 4.53156 4.78846 4.79417 4.79793 4.81549 4.86024 4.95140 5.12898 5.13684 5.20922 5.21861 5.33978 5.47618 5.47941 5.48894 5.52222 5.54255 5.63557 5.75038 6.14853 6.15848 6.24758 6.26161 6.34200 6.35613 6.41964 6.46988 6.49571 14.39373 49.69946 49.70815 49.73474 49.73839 49.74500 49.78148 66.68431 66.69700 66.70378 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.025228 -0.396384 -0.405427 -0.426380 -0.748473 0.339916 0.644391 0.314925 0.339491 0.334878 -0.742429 0.316013 -0.515497 0.483396 0.501389 0.487588 -0.616435 0.335586 -0.624018 0.313708 -0.618044 0.326369 0.330208 1.00000 -2.1618 1.2742 -0.9381 2.6790 14.8786 -39.4978 -47.0563 -5.5281 3.0405 6.0097 38.7704 -15.6060 -23.1645 -5.5281 3.0405 6.0097 -116.4171 4.4314 11.8427 3.7103 34.8843 -58.2519 -8.3464 17.7552 0.1673 44.4945 -740.5882 -474.3824 -296.9778 -335.5188 158.1022 -8.0838 42.9864 21.7291 30.9591 -269.3089 -222.5642 -106.3170 7.8498 75.7702 -5.0390 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF11 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9015721 RMSD=8.985e-09 Dipole=0.8770017,0.5845997,0.0000067 Quadrupole=25.8177796,-13.5752339,-12.2425457,3.5518108,-10.8492144,-6.5063179 PG=C01 [X(B1F3H13O6)] 0 -0.2279501115 -0.7847849151 -0.0489673512 0 -0.7175518708 -0.2263989083 -1.2197367078 0 0.087841134 0.2404113926 0.8772899149 0 -1.10574862 -1.6921361362 0.5352526956 0 1.0311240414 -1.5442425489 -0.4017749597 0 -1.2675908866 1.1838705295 1.4466101512 0 1.8609763363 -1.0660950228 -0.8881709453 0 4.3101831436 2.3302874397 -0.4719760026 0 -3.8595498051 -1.0999107672 2.6513950766 0 -3.2947522754 2.1721435276 -1.5283558374 0 2.940523895 -0.5391400846 -1.5313317428 0 2.9771717844 -0.5348674495 -2.4933016206 0 -2.2241011276 1.4198713105 1.4454485094 0 -2.7408599917 0.5672867344 1.7138562077 0 3.4930255987 0.2008970721 -1.1771607102 0 -2.4574093031 1.6637024039 0.4700639205 0 -3.3510294799 -0.7780743269 1.8993313373 0 -2.7828229346 -1.4901437377 1.5681419165 0 4.4865427379 1.3869407481 -0.5525055345 0 5.4111751518 1.2523146849 -0.3174316653 0 -2.549192781 1.8552583657 -1.0078223089 0 -2.0744419173 1.1722689578 -1.5057791498 0 1.3001815274 -2.2256496712 0.2264745702 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.228,-.7848,-.049;-.7176,-.2264,-1.2197;.0878,.2404,.8773;-1.1057,-1.6921,.5353;1.0311,-1.5442,-.4018;-1.2676,1.1839,1.4466;1.861,-1.0661,-.8882;4.3102,2.3303,-.472;-3.8596,-1.0999,2.6514;-3.2948,2.1721,-1.5284;2.9405,-.5391,-1.5313;2.9772,-.5349,-2.4933;-2.2241,1.4199,1.4454;-2.7409,.5673,1.7139;3.493,.2009,-1.1772;-2.4574,1.6637,.4701;-3.351,-.7781,1.8993;-2.7828,-1.4901,1.5681;4.4865,1.3869,-.5525;5.4112,1.2523,-.3174;-2.5492,1.8553,-1.0078;-2.0744,1.1723,-1.5058;1.3002,-2.2256,.2265; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 663.7447807162 23 23 23 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) -0.0198737198 0.000000 1.386436 0.000000 1.417288 2.294361 0.000000 1.391089 2.319282 2.297039 0.000000 1.512123 2.337443 2.389724 2.337973 0.000000 2.682016 3.066074 1.746836 3.021288 4.017862 0.000000 2.268703 2.732002 2.822733 3.349555 1.074179 4.505716 0.000000 5.520622 5.689808 4.900640 6.821050 5.076331 6.008894 4.207998 0.000000 4.536494 5.061703 4.530542 3.523097 5.782557 3.658608 6.727116 9.395012 0.000000 4.509689 3.534150 4.578281 4.897231 5.813253 3.733161 6.121892 7.679583 5.338132 0.000000 3.506704 3.684619 3.814047 4.687483 2.435557 5.435544 1.362630 3.351390 8.003166 6.799245 0.000000 4.038568 3.920217 4.506681 5.213603 3.029921 6.041107 2.025966 3.751238 8.574843 6.898990 0.962677 0.000000 3.328424 3.476077 2.656879 3.429834 4.774379 0.985195 5.321059 6.870389 3.237020 3.248957 6.274735 6.810873 0.000000 3.354156 3.650983 2.967868 3.027819 4.812724 1.619295 5.533117 7.589680 2.215851 3.659823 6.635778 7.184066 1.032464 0.000000 4.011240 4.232417 3.977136 5.259720 3.115717 5.523937 2.086233 2.387328 8.391085 7.076940 0.989116 1.593638 6.406990 6.881392 0.000000 3.351861 3.074900 2.944468 3.618410 4.818805 1.612312 5.286308 6.865281 3.789691 2.225609 6.164072 6.568860 1.032115 1.682109 6.345142 0.000000 3.680970 4.119240 3.729305 2.781637 5.008530 2.897395 5.917612 8.601116 0.963209 4.522830 7.170089 7.707172 2.511363 1.488860 7.567316 2.967092 0.000000 3.104827 3.692514 3.422398 1.979959 4.292982 3.075882 5.270499 8.310747 1.576407 4.823144 6.577830 7.112342 2.965706 2.063011 7.055677 3.355356 0.969323 0.000000 5.215015 5.489140 4.765230 6.475929 4.533704 6.094896 3.608830 0.963063 9.279368 7.881458 2.656701 3.120615 7.001832 7.618634 1.668523 7.024295 8.492722 8.100521 0.000000 6.001798 6.368834 5.548801 7.201886 5.197374 6.908143 4.278397 1.548578 10.014651 8.837737 3.284354 3.721935 7.837938 8.429180 2.350300 7.918586 9.263517 8.844098 0.963498 0.000000 3.643817 2.780848 3.621509 4.128997 4.974190 2.849123 5.291334 6.896653 4.882615 0.962928 6.012004 6.201617 2.512724 3.017141 6.266896 1.493073 4.003614 4.228698 7.065990 8.012967 0.000000 3.059721 1.969579 3.350051 3.648149 4.271159 3.060677 4.569380 6.570631 5.062757 1.577788 5.299005 5.422944 2.965375 3.343078 5.661117 2.071745 4.126535 4.127861 6.633350 7.579778 0.969445 0.000000 2.118288 3.187441 2.823967 2.483643 0.965093 4.439258 1.703377 5.504953 5.811227 6.597987 2.936822 3.615000 5.215006 5.132525 3.559057 5.413491 5.150504 4.360271 4.879602 5.412240 5.744126 5.092606 0.000000 BF3H13O6(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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0823,-.7442,.2381;.2049,.0762,1.349;.0273,.0444,-.9382;1.1073,-1.6786,.1302;-1.211,-1.5138,.3843;1.4718,.9575,-1.3003;-2.1541,-1.0144,.5067;-4.4418,2.0232,-1.2951;4.3416,-1.3103,-1.2173;2.5409,2.6838,1.8324;-3.3823,-.4554,.6963;-3.6937,-.2598,1.5859;2.3832,1.2638,-1.0856;2.9707,.4182,-1.0095;-3.8231,.1517,.0518;2.3221,1.7174,-.1605;3.6327,-.8844,-.7234;3.0064,-1.5575,-.4166;-4.6167,1.1046,-1.0645;-5.4323,.8526,-1.5113;1.9821,2.2103,1.2072;1.3968,1.6067,1.6898;-1.2759,-2.3273,-.131; 1.2228514 0.4135343 0.3775319 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= 507 RedAO= T EigKep= 5.05D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 552 552 552 552 552 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.907129422517 -783.943400269202 -0.036270846684 -783.943574768753 -0.000174499551 -783.943803789740 -0.000229020987 -783.943815283551 -0.000011493812 -783.943816212620 -0.000000929069 -783.943816260817 -0.000000048197 -783.943816268482 -0.000000007665 -783.943816268534 -0.000000000051 -783.943816269 9 7.814090924516e+02 -3.174314687562e+03 9.452368718457e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 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. PT871.500S Wed Jun 28 09:44:25 2023 -24.79048 -24.78644 -24.78528 -19.33935 -19.32404 -19.29342 -19.29214 -19.28872 -19.28085 -7.00370 -1.34582 -1.30206 -1.30104 -1.24432 -1.21992 -1.18162 -1.17884 -1.17709 -1.16385 -0.74950 -0.74857 -0.74212 -0.73350 -0.70630 -0.70557 -0.70452 -0.68970 -0.67564 -0.65077 -0.64067 -0.60134 -0.58882 -0.56407 -0.56278 -0.55591 -0.55176 -0.54218 -0.54085 -0.53248 -0.52519 -0.51316 -0.50934 -0.48914 -0.48827 -0.48688 -0.47355 -0.13620 -0.12066 -0.10703 -0.09725 -0.07833 -0.06821 -0.04670 -0.03426 -0.02886 -0.01967 -0.00748 -0.00282 -0.00059 0.01012 0.01288 0.01822 0.02426 0.03465 0.03962 0.04056 0.05152 0.05514 0.06158 0.06309 0.06935 0.07392 0.07863 0.07994 0.08981 0.10168 0.10588 0.11547 0.11906 0.12824 0.12869 0.13524 0.13701 0.15156 0.15335 0.15938 0.17034 0.17318 0.18635 0.19434 0.20339 0.21038 0.21839 0.22922 0.23200 0.24584 0.25521 0.27388 0.29241 0.29755 0.31337 0.32905 0.33535 0.34538 0.35474 0.35572 0.36294 0.36391 0.36914 0.38034 0.38466 0.39551 0.39864 0.41013 0.41963 0.42489 0.43799 0.45061 0.45246 0.46311 0.48500 0.49155 0.49406 0.50594 0.51962 0.53098 0.54399 0.54992 0.55661 0.57021 0.58328 0.60260 0.60979 0.61651 0.62665 0.63594 0.65787 0.66691 0.67249 0.68474 0.70470 0.71040 0.72308 0.73234 0.74505 0.74757 0.77198 0.78448 0.80056 0.81076 0.81652 0.83279 0.84126 0.84849 0.85897 0.86790 0.87305 0.88871 0.89583 0.91131 0.91508 0.92337 0.93262 0.95023 0.95412 0.97053 0.97423 0.98251 0.99226 0.99873 1.00145 1.01350 1.01715 1.03113 1.03851 1.04391 1.05743 1.06281 1.06632 1.07669 1.08318 1.10256 1.11192 1.12740 1.13875 1.14985 1.15244 1.15582 1.16932 1.18320 1.18450 1.19185 1.20935 1.21913 1.22979 1.23469 1.23866 1.25059 1.25677 1.26570 1.27606 1.29505 1.30866 1.32512 1.33506 1.34270 1.34819 1.35875 1.37055 1.38302 1.39569 1.40105 1.41872 1.42213 1.43025 1.46577 1.47496 1.48015 1.48824 1.50478 1.51478 1.52107 1.53492 1.55098 1.57520 1.58859 1.60421 1.61642 1.62526 1.65098 1.65974 1.70497 1.73180 1.75568 1.78454 1.82088 1.86237 1.87625 1.89369 1.93115 1.95588 2.03375 2.04598 2.09168 2.10873 2.11704 2.13466 2.15805 2.18473 2.20903 2.35344 2.44026 2.45463 2.48144 2.54313 2.55604 2.57942 2.59223 2.61678 2.62172 2.62406 2.65623 2.66886 2.69091 2.72833 2.74590 2.79695 2.81507 2.83575 2.88197 2.90689 2.96547 2.98337 2.99704 3.01291 3.03004 3.04162 3.09733 3.11168 3.11767 3.12542 3.14372 3.16256 3.17564 3.18225 3.19554 3.20095 3.22859 3.23644 3.24581 3.25400 3.28000 3.28335 3.29415 3.30380 3.32273 3.34950 3.36353 3.38024 3.38868 3.40608 3.46175 3.55224 3.62132 3.62844 3.64358 3.67278 3.68218 3.80003 3.80336 3.81392 3.82455 3.84899 3.86966 3.89856 3.90887 3.92122 3.93560 3.96285 3.98806 4.02836 4.07512 4.10308 4.11643 4.15109 4.15605 4.16793 4.20782 4.20983 4.42146 4.42477 4.45252 4.46329 4.49117 4.49921 4.50232 4.52693 4.53832 4.56765 4.59163 4.59632 4.60470 4.62097 4.63185 4.64003 4.65011 4.66615 4.69952 4.74469 4.74630 4.76915 4.77733 4.81663 4.83244 4.84964 4.85881 4.86333 4.87105 4.90561 4.91611 4.92922 4.94383 4.97397 4.99229 4.99527 5.02791 5.04213 5.06304 5.06893 5.07398 5.08184 5.08793 5.09108 5.11552 5.12006 5.13204 5.13871 5.16997 5.20358 5.21227 5.22993 5.24876 5.27621 5.29565 5.30185 5.30953 5.32142 5.32960 5.36126 5.36749 5.38630 5.39608 5.43273 5.43615 5.44698 5.45198 5.48246 5.48929 5.54664 5.57845 5.59659 5.64022 5.65892 5.66372 5.67437 5.72534 5.73885 5.80791 6.02677 6.25295 6.27177 6.32135 6.40047 6.40714 6.45437 6.50462 6.51090 6.51628 6.51952 6.53387 6.53522 6.54873 6.57558 6.61081 6.62983 6.65834 6.67355 6.74407 6.75927 6.77300 6.79299 6.81724 6.85897 6.86912 6.87222 6.87972 6.88503 6.90219 6.92072 6.93929 6.99109 7.01926 7.05394 7.09270 7.21552 7.22709 7.28005 7.32297 7.33998 7.56023 7.88589 7.91649 14.18344 14.19674 14.20043 14.20349 14.21589 14.22199 14.22328 14.23776 14.24447 14.24821 14.26617 14.27625 14.29980 14.31363 14.32214 14.34633 14.35402 14.48874 14.52929 14.53883 14.54843 14.55319 14.61537 14.67710 14.78261 14.82636 14.89342 14.90915 14.91101 14.94619 15.88289 19.19814 19.20787 19.21707 19.22962 19.24592 19.25101 19.26917 19.27191 19.35459 19.37332 19.40627 19.42534 19.47660 19.48221 19.50129 49.80906 49.83053 49.86326 49.87521 49.89574 49.97000 66.84930 66.92950 66.95176 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.223968 -0.394331 -0.441029 -0.396589 -0.913387 0.335130 0.658667 0.254374 0.278982 0.271608 -0.648579 0.241599 -0.590766 0.552861 0.468441 0.545064 -0.585990 0.343019 -0.497074 0.253185 -0.571342 0.329444 0.282745 1.00000 -2.1075 1.3107 -0.9464 2.6562 14.6562 -39.1597 -46.9179 -4.8047 2.7830 5.6753 38.4633 -15.3526 -23.1107 -4.8047 2.7830 5.6753 -111.7721 5.2552 11.4556 4.3980 33.9217 -57.3265 -8.0529 17.3752 0.2825 43.0387 -752.4069 -470.7201 -297.2943 -320.5757 151.2003 -3.9219 41.9446 19.4194 29.4905 -272.0971 -225.4089 -106.7608 7.7688 73.6605 -3.5870 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF11 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9438163 RMSD=6.940e-09 Dipole=0.856323,0.5989447,0.0063048 Quadrupole=25.5817341,-13.3095062,-12.2722279,3.0559168,-10.8699305,-6.1564711 PG=C01 [X(B1F3H13O6)] 0 -0.2279501115 -0.7847849151 -0.0489673512 0 -0.7175518708 -0.2263989083 -1.2197367078 0 0.087841134 0.2404113926 0.8772899149 0 -1.10574862 -1.6921361362 0.5352526956 0 1.0311240414 -1.5442425489 -0.4017749597 0 -1.2675908866 1.1838705295 1.4466101512 0 1.8609763363 -1.0660950228 -0.8881709453 0 4.3101831436 2.3302874397 -0.4719760026 0 -3.8595498051 -1.0999107672 2.6513950766 0 -3.2947522754 2.1721435276 -1.5283558374 0 2.940523895 -0.5391400846 -1.5313317428 0 2.9771717844 -0.5348674495 -2.4933016206 0 -2.2241011276 1.4198713105 1.4454485094 0 -2.7408599917 0.5672867344 1.7138562077 0 3.4930255987 0.2008970721 -1.1771607102 0 -2.4574093031 1.6637024039 0.4700639205 0 -3.3510294799 -0.7780743269 1.8993313373 0 -2.7828229346 -1.4901437377 1.5681419165 0 4.4865427379 1.3869407481 -0.5525055345 0 5.4111751518 1.2523146849 -0.3174316653 0 -2.549192781 1.8552583657 -1.0078223089 0 -2.0744419173 1.1722689578 -1.5057791498 0 1.3001815274 -2.2256496712 0.2264745702