Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF17 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:-.0521,.1362,-.7685;-1.1924,-.3436,-1.3623;-.0185,1.5189,-.762;.0717,-.3399,.5562;1.138,-.4195,-1.5123;-1.3373,-.0922,1.4081;2.174,-.1345,-1.2106;5.1952,-1.7312,.9403;-4.2824,-1.9847,.6667;-2.4181,3.2944,1.3999;3.3755,.1465,-.8681;3.5202,1.0714,-.6445;-2.2503,.1906,1.6606;-2.9231,-.3976,1.1444;3.7484,-.4162,-.1319;-2.355,1.1824,1.3687;-3.8483,-1.1996,.3211;-3.5442,-1.3977,-.5705;4.3555,-1.2828,1.0695;3.8091,-1.8662,1.6015;-2.4317,2.5322,.8134;-1.7691,2.6776,.1272;1.0308,-.4659,-2.4702; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141270/Gau-15783.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141270/" 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/ CONF17 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 4 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 1.3722 1.3831 1.4132 1.5094 1.6649 1.116 0.965 0.9887 1.2806 0.9607 0.9614 0.9618 0.9624 0.9989 1.032 1.0391 1.4755 1.6008 1.4615 0.9626 0.9603 0.9649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 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 22 111.8251 111.1392 108.2562 109.2841 110.5608 105.5933 110.8166 120.3157 114.7858 112.5628 162.6987 114.4638 115.0748 108.3042 108.1346 107.1177 109.7464 121.7592 107.9168 115.5054 118.8974 106.7505 121.9345 119.9591 107.7288 111.9222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 1 4 1 10 1 4 1 -1 -1 -1 -1 -2 -2 -2 -2 181.7799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.5989 180.168 173.7953 178.6828 182.0442 181.5544 177.8517 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 3 5 2 2 3 3 4 4 1 1 1 23 23 4 4 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 4 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 4 4 4 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 -50.2089 73.6794 -167.3775 178.4326 39.0058 55.6232 -83.8036 -62.4683 158.1049 -4.3937 -42.2897 84.4647 98.9133 -134.3323 72.2468 -45.9737 126.7483 -10.9391 -104.1088 118.2039 98.2063 -35.9109 -146.552 79.3308 -106.7844 20.5088 138.0733 -94.6334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 660.6455304805 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= 1.71D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 40 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00061 0.00128 0.00172 0.00236 0.00246 0.00348 0.00416 0.00800 0.01028 0.01273 0.01358 0.01382 0.02041 0.02518 0.03003 0.03092 0.03459 0.03821 0.04146 0.04245 0.04570 0.05244 0.06130 0.07547 0.07843 0.09011 0.10433 0.11232 0.11446 0.12118 0.12890 0.13329 0.14282 0.14847 0.15020 0.15670 0.15975 0.16211 0.16268 0.16794 0.17815 0.20375 0.24613 0.27246 0.30047 0.37009 0.40138 0.40339 0.43636 0.45299 0.47499 0.49846 0.51054 0.53815 0.54413 0.54949 0.55077 0.55133 0.55266 0.55315 0.55408 0.89376 -4.82320280e-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 2.63026 2.63904 2.65519 2.86577 3.31933 2.03324 1.82496 1.85977 2.57514 1.82063 1.81990 1.81917 1.81936 1.87067 1.95228 1.94883 2.80757 3.14665 2.82107 1.82983 1.82001 1.83257 1.95588 1.94089 1.86619 1.91438 1.90272 1.88137 2.04378 2.08311 1.98851 1.95757 2.63183 2.09301 2.13036 1.90649 1.86066 1.85172 1.89771 2.24953 1.91062 1.97407 2.17507 1.86823 2.23826 2.25777 1.91428 1.99288 3.18159 2.96433 3.17576 2.94406 3.16045 3.19361 3.11108 3.10267 -0.95742 1.21591 -2.99775 2.69556 0.31650 0.57768 -1.80137 -1.49930 2.40483 -0.05559 -0.51263 2.02073 1.87871 -1.87112 1.09027 -0.93039 2.00790 -1.06141 -1.67863 1.53524 1.92654 -0.57742 -2.41898 1.36024 -2.11056 0.46058 2.23242 -1.47964 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00006 -0.00001 -0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00006 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00007 -0.00000 0.00003 0.00001 0.00017 -0.00004 -0.00002 -0.00000 -0.00002 -0.00005 -0.00002 -0.00009 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00002 0.00002 0.00013 0.00015 0.00012 -0.00016 -0.00021 -0.00016 -0.00021 -0.00015 -0.00020 -0.00025 -0.00012 -0.00024 -0.00006 -0.00018 0.00015 0.00020 -0.00009 -0.00003 -0.00021 -0.00015 -0.00002 0.00015 -0.00010 0.00007 -0.00015 -0.00011 -0.00010 -0.00006 -0.00001 -0.00000 0.00000 0.00003 -0.00002 -0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00009 0.00007 -0.00003 -0.00000 0.00010 0.00005 0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00010 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00005 -0.00001 0.00003 -0.00004 -0.00005 -0.00001 0.00000 -0.00002 0.00004 0.00007 0.00010 0.00009 -0.00004 -0.00008 -0.00005 -0.00009 -0.00005 -0.00009 -0.00013 0.00026 0.00035 0.00029 0.00038 0.00006 0.00007 0.00007 -0.00007 0.00016 0.00003 0.00004 0.00015 0.00003 0.00013 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00006 -0.00008 -0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00004 0.00010 -0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00000 -0.00003 0.00001 -0.00016 0.00007 -0.00000 0.00000 0.00027 0.00001 -0.00001 -0.00001 -0.00003 -0.00007 -0.00001 -0.00019 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00005 0.00001 0.00009 -0.00002 0.00002 -0.00004 -0.00009 -0.00002 0.00001 -0.00000 0.00006 0.00021 0.00025 0.00021 -0.00021 -0.00029 -0.00021 -0.00030 -0.00020 -0.00028 -0.00039 0.00014 0.00012 0.00022 0.00020 0.00021 0.00027 -0.00002 -0.00010 -0.00004 -0.00012 0.00003 0.00030 -0.00007 0.00021 -0.00019 -0.00012 -0.00011 -0.00004 2.63024 2.63905 2.65518 2.86583 3.31925 2.03323 1.82495 1.85979 2.57514 1.82064 1.81990 1.81917 1.81936 1.87067 1.95229 1.94882 2.80760 3.14661 2.82117 1.82982 1.82001 1.83257 1.95591 1.94090 1.86618 1.91438 1.90268 1.88138 2.04362 2.08318 1.98851 1.95757 2.63210 2.09302 2.13034 1.90648 1.86063 1.85165 1.89769 2.24934 1.91063 1.97409 2.17509 1.86821 2.23828 2.25772 1.91429 1.99297 3.18157 2.96434 3.17572 2.94397 3.16043 3.19362 3.11108 3.10273 -0.95721 1.21616 -2.99754 2.69535 0.31621 0.57747 -1.80167 -1.49950 2.40455 -0.05597 -0.51248 2.02085 1.87893 -1.87092 1.09047 -0.93012 2.00787 -1.06151 -1.67867 1.53513 1.92657 -0.57712 -2.41905 1.36045 -2.11075 0.46045 2.23231 -1.47967 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.000761 0.000260 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.231555e-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 4 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 1.3919 1.3965 1.4051 1.5165 1.7565 1.0759 0.9657 0.9842 1.3627 0.9634 0.963 0.9627 0.9628 0.9899 1.0331 1.0313 1.4857 1.6651 1.4928 0.9683 0.9631 0.9698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 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 22 112.0636 111.2047 106.9249 109.6862 109.0176 107.7945 117.0999 119.3535 113.9335 112.1603 150.793 119.9206 122.0604 109.2338 106.608 106.0957 108.7307 128.8888 109.4705 113.1056 124.6225 107.0418 128.2431 129.3609 109.6803 114.1836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 1 4 1 10 1 4 -1 -1 -1 -1 -2 -2 -2 182.2915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.8435 181.9579 168.6823 181.0804 182.9804 178.2517 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 3 5 2 2 3 3 4 4 1 1 1 23 23 4 4 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 4 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 4 4 4 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 -54.8562 69.6666 -171.7585 154.444 18.1341 33.0988 -103.2111 -85.9035 137.7866 -3.1849 -29.3714 115.7794 107.642 -107.2072 62.4677 -53.3072 115.0439 -60.8145 -96.1785 87.9631 110.3827 -33.0838 -138.5975 77.936 -120.9259 26.3891 127.908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0196497254 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:-.0521,.1362,-.7685;-1.1924,-.3436,-1.3623;-.0185,1.5189,-.762;.0717,-.3399,.5562;1.138,-.4195,-1.5123;-1.3372,-.0922,1.4081;2.174,-.1345,-1.2106;5.1952,-1.7312,.9403;-4.2824,-1.9847,.6668;-2.4181,3.2944,1.3999;3.3755,.1465,-.8681;3.5202,1.0714,-.6445;-2.2503,.1906,1.6606;-2.9231,-.3976,1.1444;3.7484,-.4162,-.1319;-2.355,1.1824,1.3687;-3.8483,-1.1996,.3211;-3.5442,-1.3977,-.5705;4.3555,-1.2827,1.0695;3.8091,-1.8662,1.6015;-2.4317,2.5322,.8134;-1.7691,2.6776,.1272;1.0308,-.4659,-2.4702; 0.000000 1.372206 0.000000 1.383144 2.281943 0.000000 1.413177 2.297539 2.280613 0.000000 1.509403 2.336435 2.378615 2.328547 0.000000 2.537987 2.785523 3.007350 1.664935 3.842176 0.000000 2.285694 3.376290 2.782491 2.753885 1.116027 4.380451 0.000000 5.825918 6.930247 6.375216 5.322915 4.918970 6.751117 4.037722 0.000000 4.945037 4.044561 5.700638 4.655668 6.048024 3.578358 6.973722 9.484900 0.000000 4.502692 4.729378 3.685687 4.485417 5.909277 3.554933 6.297616 9.133990 5.646363 0.000000 3.429082 4.620617 3.662498 3.630512 2.396213 5.239069 1.280602 3.179187 8.095748 6.972698 0.000000 3.694805 4.972526 3.568828 3.914873 2.941215 5.400210 1.893950 3.629298 8.481737 6.662206 0.962445 0.000000 3.276556 3.246928 3.551676 2.625421 4.681895 0.988703 5.284372 7.723219 3.138282 3.119185 6.168161 6.276046 0.000000 3.490987 3.046654 3.967894 3.052545 4.852957 1.636365 5.621054 8.229637 2.143527 3.735067 6.634666 6.846519 1.031988 0.000000 3.892897 5.092241 4.281519 3.741375 2.952946 5.323579 1.929212 2.229764 8.221442 7.358043 0.998857 1.589924 6.290188 6.792557 0.000000 3.311431 3.337469 3.179981 2.977634 4.802815 1.631602 5.375793 8.104179 3.773335 2.113129 6.238162 6.211556 1.039132 1.693934 6.485287 0.000000 4.169266 3.258921 4.819855 4.020031 5.369643 2.951823 6.304679 9.080235 0.961364 4.837915 7.443773 7.770794 2.506107 1.475535 7.650456 3.000276 0.000000 3.819278 2.696177 4.579753 3.932302 4.875150 3.238747 5.890979 8.875275 1.555672 5.212121 7.096187 7.483872 3.028936 2.080119 7.371466 3.439717 0.962567 0.000000 4.981826 6.129796 5.507739 4.416259 4.214591 5.825731 3.357981 0.960676 8.675705 8.181725 2.599460 3.029433 6.793914 7.332611 1.600818 7.155205 8.238284 8.068946 0.000000 4.953355 6.009777 5.629891 4.170180 4.350108 5.446935 3.685161 1.541664 8.146153 8.090126 3.215281 3.709160 6.399281 6.905676 2.260733 6.880706 7.792280 7.681670 0.960258 0.000000 3.729037 3.813079 3.054858 3.818650 5.183038 2.905021 5.693920 8.738536 4.883489 0.961848 6.499409 6.299588 2.496699 2.989061 6.912348 1.461546 4.021877 4.312395 7.790071 7.675582 0.000000 3.195211 3.417444 2.279928 3.560651 4.553183 3.082083 5.024592 8.282544 5.323942 1.556058 5.819308 5.581473 2.961051 3.438467 6.331065 2.029794 4.403799 4.499543 7.354133 7.344151 0.964864 0.000000 2.104963 2.486947 2.821080 3.177284 0.965024 4.559408 1.732992 5.529409 6.354298 6.404100 2.905100 3.448718 5.316042 5.357577 3.585500 5.377511 5.668796 5.040639 4.924427 5.124322 5.635551 4.946513 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:-.0872,.2352,.7009;.9065,-.2182,1.5317;.0837,1.5684,.3748;-.1492,-.5311,-.4848;-1.4131,.0237,1.3905;1.3574,-.6686,-1.1799;-2.3614,.3483,.8996;-5.359,-1.3515,-1.2047;3.9054,-2.6613,.3503;2.9183,2.4637,-1.804;-3.4691,.6789,.3486;-3.4537,1.5319,-.0969;2.3225,-.567,-1.3693;2.8477,-1.0877,-.6496;-3.8468,.0025,-.2819;2.5427,.4462,-1.3003;3.5597,-1.7696,.4482;3.1439,-1.7067,1.3141;-4.4539,-1.0517,-1.3224;-3.9498,-1.8082,-1.6316;2.7622,1.8714,-1.0624;2.0642,2.2578,-.5197;-1.4083,.1997,2.3393; 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0.000000 1.391872 0.000000 1.396520 2.312548 0.000000 1.405064 2.307866 2.290519 0.000000 1.516502 2.337960 2.372819 2.361426 0.000000 2.703351 3.021560 3.147117 1.756512 4.015096 0.000000 2.248803 3.302121 2.606360 2.933829 1.075944 4.620053 0.000000 6.347693 7.459759 6.587909 6.426382 5.140090 8.061527 4.258046 0.000000 4.589239 3.566312 5.250176 4.523880 5.753638 3.651456 6.737192 10.673631 0.000000 4.449085 4.827303 3.520340 4.453519 5.794539 3.669860 6.009937 9.483516 5.606561 0.000000 3.466743 4.605378 3.437709 4.001343 2.438072 5.629663 1.362706 3.288414 8.034234 6.579258 0.000000 3.770794 4.952518 3.368250 4.341103 3.044068 5.816154 2.023040 3.735225 8.346390 6.214081 0.962763 0.000000 3.345835 3.401241 3.576762 2.659261 4.774466 0.984150 5.408129 8.982527 3.242865 3.254299 6.420465 6.528960 0.000000 3.395370 3.023842 3.802534 2.973406 4.812825 1.617733 5.598857 9.392635 2.220658 3.785785 6.741330 6.920476 1.033103 0.000000 4.160903 5.337665 4.258223 4.442957 3.078269 6.088541 2.066154 2.350290 8.665975 7.263524 0.989916 1.592094 6.944832 7.326644 0.000000 3.332190 3.508385 3.147197 2.925708 4.818985 1.610855 5.335783 8.987071 3.793276 2.231174 6.241336 6.204268 1.031279 1.677824 6.842384 0.000000 3.738468 2.805658 4.311655 3.727645 5.001663 2.890065 5.939729 9.935879 0.963048 4.759496 7.203687 7.464749 2.508428 1.485703 7.861573 2.958153 0.000000 3.172601 2.023201 3.871579 3.440370 4.294944 3.088055 5.279252 9.340857 1.576937 5.005038 6.581518 6.894086 2.968364 2.067371 7.269716 3.326390 0.968303 0.000000 5.558939 6.737264 5.783976 5.554817 4.463978 7.153548 3.577655 0.963437 9.890788 8.590726 2.654489 3.111830 8.071628 8.520719 1.665137 8.071973 9.133956 8.585015 0.000000 5.879692 7.096228 6.155783 5.643092 4.922646 7.137676 4.124397 1.549083 10.047271 8.737008 3.346857 3.765919 8.073601 8.591768 2.384458 8.134025 9.309448 8.836158 0.963107 0.000000 3.574846 3.887091 2.792801 3.611333 4.982407 2.870902 5.308897 8.978565 4.804845 0.962663 6.024303 5.776289 2.511776 2.970045 6.728549 1.492844 3.914815 4.095947 8.088237 8.256078 0.000000 2.986697 3.465096 1.958998 3.292557 4.275324 3.061392 4.512244 8.219328 5.121782 1.579851 5.173082 4.890015 2.981991 3.380474 5.927922 2.086897 4.177826 4.133158 7.358650 7.605878 0.969755 0.000000 2.102534 2.381265 2.939454 3.127765 0.965725 4.667512 1.695332 5.507845 5.810633 6.382044 2.925079 3.559410 5.348838 5.218797 3.591186 5.409276 5.135353 4.307998 4.959751 5.514655 5.545360 4.828938 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:.0611,-.4558,.2963;1.01,-1.3692,.7464;.0884,.7329,1.0288;.2345,-.1743,-1.0693;-1.2965,-1.1098,.466;1.8203,.3858,-1.5759;-2.169,-.4912,.583;-6.1855,-.1331,-.7848;4.3136,-2.0223,-.4278;2.5762,3.1961,.6599;-3.3033,.2448,.7526;-3.2556,1.1114,1.1694;2.7435,.6553,-1.3666;3.2056,-.1707,-.9526;-4.0352,.2433,.0862;2.6706,1.3897,-.6463;3.656,-1.3613,-.1865;2.9425,-1.7835,.3139;-5.3067,.2055,-.9883;-5.3088,.4548,-1.9186;2.3671,2.2664,.5232;1.5404,2.0471,.9803;-1.297,-1.8592,1.0751; 1.4567920 0.3653870 0.3433349 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= 304 304 304 304 304 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= 1.70D-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 -6.70888349e-01 -7.91676667e-01 -6.82188634e-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 0.004666648 -0.001759968 -0.002958280 -0.008460078 -0.003620561 -0.002251523 -0.000963326 0.007954790 0.001211129 0.000513374 -0.002170923 0.006172569 0.000807095 -0.000910255 -0.002201129 0.000168774 -0.000325024 0.000599333 -0.002878246 -0.000360619 -0.000455143 0.003692206 -0.001549112 0.000187340 -0.002366312 -0.002298252 0.000757135 -0.000841632 0.002791285 0.001114220 0.002294378 0.000179972 0.001100252 0.001057809 0.002231248 0.000091940 0.000004993 0.000324423 -0.000394509 0.001438438 0.001144350 0.001164269 -0.000025195 0.000783483 -0.000616308 -0.000096301 -0.002131369 0.000653621 0.000410591 0.000964720 0.000915707 0.001153473 -0.000205504 -0.003709703 -0.000535977 0.001667208 -0.001510797 -0.001935890 -0.001902886 0.002716460 -0.000534842 -0.001043701 0.000814508 0.003511765 0.000324347 -0.003543946 -0.001081743 -0.000087653 0.000142856 0.008460078 0.002327579 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.902070213253 -783.902070444221 -0.000000230968 -783.902070444331 -0.000000000110 -783.902070447361 -0.000000003030 -783.902070447427 -0.000000000065 -783.902070447 5 7.815326044964e+02 -3.165606722313e+03 9.407474910324e+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) PT10929.900S Wed Jun 28 08:40:41 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 0.942821 -0.363460 -0.382667 -0.410285 -0.761083 0.353433 0.602253 0.315023 0.325295 0.323144 -0.675323 0.307124 -0.579733 0.519568 0.484994 0.480708 -0.587747 0.321217 -0.600855 0.308405 -0.584862 0.332265 0.329765 1.00000 -24.79333 -24.79081 -24.78833 -19.34013 -19.32519 -19.29358 -19.29217 -19.28855 -19.27969 -7.01528 -1.35141 -1.30786 -1.30475 -1.24628 -1.22191 -1.18271 -1.17927 -1.17823 -1.16389 -0.75162 -0.74903 -0.74275 -0.73385 -0.70738 -0.70721 -0.70611 -0.68967 -0.67877 -0.65436 -0.64526 -0.60349 -0.59084 -0.56837 -0.56318 -0.55847 -0.55355 -0.54491 -0.53803 -0.53253 -0.52676 -0.51512 -0.50839 -0.49010 -0.48776 -0.48449 -0.47140 -0.13536 -0.11999 -0.10601 -0.09765 -0.07468 -0.07163 -0.03977 -0.03321 -0.03052 -0.01646 -0.00479 -0.00248 0.00410 0.01277 0.01417 0.02076 0.02797 0.03694 0.04162 0.04297 0.05178 0.05753 0.06696 0.06925 0.07450 0.07889 0.08129 0.08862 0.10048 0.11092 0.11538 0.11710 0.12248 0.12556 0.13879 0.14136 0.14901 0.15446 0.16150 0.16464 0.17348 0.18123 0.19098 0.19771 0.21630 0.21873 0.23123 0.23449 0.24689 0.25183 0.29024 0.29580 0.32974 0.34161 0.35252 0.35698 0.36320 0.36702 0.37327 0.38001 0.39259 0.39824 0.40501 0.41780 0.43454 0.44114 0.44890 0.46189 0.46810 0.48386 0.49482 0.50512 0.52192 0.62582 0.75883 0.76526 0.78814 0.79885 0.81523 0.82396 0.82739 0.83426 0.85032 0.86018 0.86868 0.87334 0.88893 0.89236 0.89885 0.90663 0.91376 0.93090 0.95595 1.01002 1.05978 1.08724 1.11341 1.11670 1.13141 1.13813 1.14594 1.14964 1.18348 1.19668 1.20432 1.21766 1.23298 1.24155 1.25836 1.26833 1.27428 1.28915 1.29200 1.30458 1.30946 1.31563 1.33807 1.35612 1.36445 1.36914 1.38943 1.39707 1.40589 1.42076 1.42651 1.47365 1.48616 1.49597 1.54518 1.56710 1.57664 1.59732 1.66876 1.71517 1.72493 1.72978 1.79021 1.79750 1.84108 1.85512 1.87163 1.87886 1.89622 1.92202 1.93764 1.96155 1.99845 2.02296 2.08869 2.09859 2.10786 2.13046 2.14206 2.18716 2.20194 2.21331 2.25158 2.26452 2.32368 2.33666 2.34787 2.42637 2.45459 2.50537 2.52187 2.54714 2.58632 2.60282 2.67472 2.71070 2.92252 2.96771 2.98017 2.98354 2.98688 2.99352 3.01167 3.03150 3.06987 3.07921 3.09174 3.12586 3.13884 3.16479 3.18951 3.19451 3.31256 3.44871 3.54362 3.55748 3.56877 3.57896 3.60986 3.63016 3.65117 3.65645 3.66227 3.67155 3.68370 3.69266 3.70529 3.71807 3.72667 3.75224 3.75792 3.76317 3.77497 3.82623 3.84281 3.95299 4.10160 4.11824 4.23821 4.50019 4.52245 4.78623 4.79157 4.80055 4.81884 4.88123 4.94221 5.13947 5.14410 5.20780 5.22173 5.33312 5.47823 5.48072 5.49823 5.52219 5.54092 5.64066 5.73950 6.15782 6.16283 6.24346 6.25886 6.32695 6.34362 6.41535 6.47143 6.47704 14.39497 49.69969 49.70658 49.74147 49.74184 49.74768 49.77952 66.68289 66.69701 66.70174 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 1.051859 -0.461217 -0.415084 -0.379663 -0.763176 0.343949 0.619915 0.314098 0.343060 0.345034 -0.728995 0.310617 -0.471496 0.468820 0.503634 0.459904 -0.617659 0.337444 -0.627039 0.316400 -0.635461 0.336445 0.348610 1.00000 -1.15095584e+00 2.89684888e-01 -2.78765817e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9254 0.7363 -0.7086 3.0988 21.3442 -34.6958 -52.7018 -3.4596 3.7029 1.0688 43.3620 -12.6780 -30.6840 -3.4596 3.7029 1.0688 -218.1728 24.2809 -9.1761 50.6719 -20.9106 -74.6327 -28.7941 4.0926 19.1012 14.1808 -401.7724 -276.5127 -273.6052 -171.0563 325.2913 53.8149 32.2257 60.5587 -3.3800 -322.0068 -359.7653 -112.5259 27.1458 -2.1324 -21.7190 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9020704 8.801E-9 4.674E-6 31.9857143,-11.702367,-20.2833473,-4.8993461,0.6597767,5.3817776 C01 [X(B1F3H13O6)] 1.1792842 -0.0547492 0.3043326 -0.000015762 0.000005125 -0.000003850 0.000001079 -0.000001267 -0.000001707 0.000000756 -0.000000150 0.000002983 0.000007665 -0.000004539 0.000007672 0.000008912 0.000005021 0.000003642 0.000000255 0.000000072 -0.000009088 0.000007787 -0.000005176 -0.000005828 0.000001051 -0.000000283 0.000001283 -0.000000441 0.000002180 0.000006661 -0.000003027 -0.000003252 0.000004685 -0.000010572 0.000002771 0.000001398 0.000004420 -0.000000897 0.000001523 -0.000002144 0.000005807 0.000003941 -0.000004028 -0.000004929 0.000000319 0.000000793 0.000002077 -0.000001487 -0.000004108 -0.000006225 0.000006358 0.000005084 -0.000002397 -0.000011106 -0.000000418 0.000002084 0.000002056 -0.000002405 0.000000571 -0.000003988 0.000001804 -0.000000376 -0.000000809 0.000008330 0.000002240 -0.000005184 -0.000002023 0.000000508 0.000000975 -0.000003008 0.000001035 -0.000000449 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:-.2667,-.2248,-.4423;-1.3406,-.6378,-1.2255;-.1045,1.1621,-.4639;-.4068,-.6644,.8848;.9758,-.8766,-1.0178;-1.8922,-.2341,1.7177;1.934,-.4115,-.8656;5.9455,-1.3584,.2031;-4.7155,-1.344,-.3146;-2.1874,3.3981,1.2839;3.1693,.1445,-.7176;3.259,1.0991,-.6308;-2.761,.2276,1.7413;-3.3409,-.1964,.9988;3.8864,-.299,-.199;-2.5698,1.2098,1.4918;-3.9621,-.7498,-.2322;-3.3176,-.9475,-.9272;5.1275,-1.0564,.6127;5.1595,-1.3235,1.5375;-2.1249,2.5119,.913;-1.3377,2.4482,.3502;.8665,-1.1985,-1.9217; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF17 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:-.2667,-.2248,-.4423;-1.3406,-.6378,-1.2255;-.1045,1.1621,-.4639;-.4068,-.6644,.8848;.9758,-.8766,-1.0178;-1.8922,-.2341,1.7177;1.934,-.4115,-.8656;5.9455,-1.3584,.2031;-4.7155,-1.344,-.3146;-2.1874,3.3981,1.2839;3.1693,.1445,-.7176;3.259,1.0991,-.6308;-2.761,.2276,1.7413;-3.3409,-.1964,.9988;3.8864,-.299,-.199;-2.5698,1.2098,1.4918;-3.9621,-.7498,-.2322;-3.3176,-.9475,-.9272;5.1275,-1.0564,.6127;5.1595,-1.3235,1.5375;-2.1249,2.5119,.913;-1.3377,2.4482,.3502;.8665,-1.1985,-1.9217; Optimization basicity/ CONF17 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/CONF17/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 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 1.3919 1.3965 1.4051 1.5165 1.7565 1.0759 0.9657 0.9842 1.3627 0.9634 0.963 0.9627 0.9628 0.9899 1.0331 1.0313 1.4857 1.6651 1.4928 0.9683 0.9631 0.9698 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 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 22 112.0636 111.2047 106.9249 109.6862 109.0176 107.7945 117.0999 119.3535 113.9335 112.1603 150.793 119.9206 122.0604 109.2338 106.608 106.0957 108.7307 128.8888 109.4705 113.1056 124.6225 107.0418 128.2431 129.3609 109.6803 114.1836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 1 4 1 10 1 4 1 -1 -1 -1 -1 -2 -2 -2 -2 182.2915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.8435 181.9579 168.6823 181.0804 182.9804 178.2517 177.7696 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 3 5 2 2 3 3 4 4 1 1 1 23 23 4 4 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 4 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 4 4 4 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 -54.8562 69.6666 -171.7585 154.444 18.1341 33.0988 -103.2111 -85.9035 137.7866 -3.1849 -29.3714 115.7794 107.642 -107.2072 62.4677 -53.3072 115.0439 -60.8145 -96.1785 87.9631 110.3827 -33.0838 -138.5975 77.936 -120.9259 26.3891 127.908 -84.777 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00044 0.00080 0.00089 0.00095 0.00126 0.00128 0.00187 0.00348 0.00399 0.00484 0.01003 0.01095 0.01183 0.01499 0.01747 0.02018 0.02118 0.02282 0.02729 0.02862 0.02992 0.03073 0.03271 0.03524 0.03586 0.03889 0.04476 0.04597 0.04960 0.05123 0.06549 0.07547 0.08041 0.08878 0.09124 0.09651 0.09726 0.10375 0.10409 0.11032 0.13449 0.15432 0.18072 0.25629 0.28058 0.29461 0.30238 0.32303 0.36299 0.37918 0.40388 0.44381 0.44919 0.50809 0.51507 0.52702 0.53478 0.53845 0.53880 0.53966 0.53969 0.78279 Angle between quadratic step and forces= 76.12 degrees. 1 2 0.00122536 0.00000085 0.00000036 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 2.63026 2.63904 2.65519 2.86577 3.31933 2.03324 1.82496 1.85977 2.57514 1.82063 1.81990 1.81917 1.81936 1.87067 1.95228 1.94883 2.80757 3.14665 2.82107 1.82983 1.82001 1.83257 1.95588 1.94089 1.86619 1.91438 1.90272 1.88137 2.04378 2.08311 1.98851 1.95757 2.63183 2.09301 2.13036 1.90649 1.86066 1.85172 1.89771 2.24953 1.91062 1.97407 2.17507 1.86823 2.23826 2.25777 1.91428 1.99288 3.18159 2.96433 3.17576 2.94406 3.16045 3.19361 3.11108 3.10267 -0.95742 1.21591 -2.99775 2.69556 0.31650 0.57768 -1.80137 -1.49930 2.40483 -0.05559 -0.51263 2.02073 1.87871 -1.87112 1.09027 -0.93039 2.00790 -1.06141 -1.67863 1.53524 1.92654 -0.57742 -2.41898 1.36024 -2.11056 0.46058 2.23242 -1.47964 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00004 0.00003 -0.00049 0.00000 -0.00000 0.00004 -0.00008 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00003 -0.00007 -0.00007 -0.00001 0.00026 -0.00001 0.00000 -0.00001 0.00006 -0.00005 -0.00004 0.00000 -0.00002 0.00004 -0.00047 0.00022 -0.00007 0.00003 0.00067 0.00025 0.00005 0.00003 -0.00001 -0.00004 0.00002 -0.00043 0.00002 -0.00003 0.00017 -0.00002 -0.00008 -0.00017 0.00000 0.00006 -0.00002 0.00005 -0.00021 -0.00014 -0.00006 0.00001 -0.00020 0.00002 0.00013 0.00018 0.00018 -0.00093 -0.00117 -0.00097 -0.00121 -0.00098 -0.00122 -0.00052 0.00061 0.00121 0.00082 0.00142 0.00026 0.00025 -0.00037 -0.00166 0.00024 -0.00104 -0.00018 0.00063 -0.00020 0.00060 0.00006 -0.00023 0.00011 -0.00018 0.00001 -0.00005 0.00004 0.00003 -0.00049 0.00000 -0.00000 0.00004 -0.00008 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00003 -0.00007 -0.00007 -0.00001 0.00026 -0.00001 0.00000 -0.00001 0.00006 -0.00005 -0.00004 0.00000 -0.00002 0.00004 -0.00047 0.00022 -0.00007 0.00003 0.00067 0.00025 0.00005 0.00003 -0.00001 -0.00004 0.00002 -0.00043 0.00002 -0.00003 0.00017 -0.00002 -0.00008 -0.00017 0.00000 0.00006 -0.00002 0.00005 -0.00021 -0.00014 -0.00006 0.00001 -0.00020 0.00002 0.00013 0.00018 0.00018 -0.00093 -0.00117 -0.00097 -0.00121 -0.00098 -0.00122 -0.00052 0.00061 0.00121 0.00082 0.00142 0.00026 0.00025 -0.00037 -0.00166 0.00024 -0.00104 -0.00018 0.00063 -0.00020 0.00060 0.00006 -0.00023 0.00011 -0.00018 2.63027 2.63899 2.65523 2.86581 3.31884 2.03324 1.82495 1.85981 2.57506 1.82063 1.81990 1.81917 1.81935 1.87066 1.95232 1.94877 2.80750 3.14665 2.82132 1.82982 1.82001 1.83256 1.95594 1.94084 1.86615 1.91439 1.90269 1.88141 2.04331 2.08333 1.98845 1.95760 2.63251 2.09326 2.13040 1.90652 1.86065 1.85168 1.89773 2.24910 1.91064 1.97403 2.17524 1.86821 2.23818 2.25760 1.91428 1.99294 3.18157 2.96437 3.17555 2.94393 3.16039 3.19362 3.11088 3.10268 -0.95729 1.21609 -2.99757 2.69463 0.31533 0.57672 -1.80258 -1.50028 2.40361 -0.05610 -0.51201 2.02194 1.87953 -1.86970 1.09052 -0.93013 2.00752 -1.06307 -1.67839 1.53420 1.92637 -0.57679 -2.41919 1.36084 -2.11049 0.46035 2.23252 -1.47982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.003814 0.001225 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.575535e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 659.4444527772 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) -0.0198964408 0.000000 1.391872 0.000000 1.396520 2.312548 0.000000 1.405064 2.307866 2.290519 0.000000 1.516502 2.337960 2.372819 2.361426 0.000000 2.703351 3.021560 3.147117 1.756512 4.015096 0.000000 2.248803 3.302121 2.606360 2.933829 1.075944 4.620053 0.000000 6.347693 7.459759 6.587909 6.426382 5.140090 8.061527 4.258046 0.000000 4.589239 3.566312 5.250176 4.523880 5.753638 3.651456 6.737192 10.673631 0.000000 4.449085 4.827303 3.520340 4.453519 5.794539 3.669860 6.009937 9.483516 5.606561 0.000000 3.466743 4.605378 3.437709 4.001343 2.438072 5.629663 1.362706 3.288414 8.034234 6.579258 0.000000 3.770794 4.952518 3.368250 4.341103 3.044068 5.816154 2.023040 3.735225 8.346390 6.214081 0.962763 0.000000 3.345835 3.401241 3.576762 2.659261 4.774466 0.984150 5.408129 8.982527 3.242865 3.254299 6.420465 6.528960 0.000000 3.395370 3.023842 3.802534 2.973406 4.812825 1.617733 5.598857 9.392635 2.220658 3.785785 6.741330 6.920476 1.033103 0.000000 4.160903 5.337665 4.258223 4.442957 3.078269 6.088541 2.066154 2.350290 8.665975 7.263524 0.989916 1.592094 6.944832 7.326644 0.000000 3.332190 3.508385 3.147197 2.925708 4.818985 1.610855 5.335783 8.987071 3.793276 2.231174 6.241336 6.204268 1.031279 1.677824 6.842384 0.000000 3.738468 2.805658 4.311655 3.727645 5.001663 2.890065 5.939729 9.935879 0.963048 4.759496 7.203687 7.464749 2.508428 1.485703 7.861573 2.958153 0.000000 3.172601 2.023201 3.871579 3.440370 4.294944 3.088055 5.279252 9.340857 1.576937 5.005038 6.581518 6.894086 2.968364 2.067371 7.269716 3.326390 0.968303 0.000000 5.558939 6.737264 5.783976 5.554817 4.463978 7.153548 3.577655 0.963437 9.890788 8.590726 2.654489 3.111830 8.071628 8.520719 1.665137 8.071973 9.133956 8.585015 0.000000 5.879692 7.096228 6.155783 5.643092 4.922646 7.137676 4.124397 1.549083 10.047271 8.737008 3.346857 3.765919 8.073601 8.591768 2.384458 8.134025 9.309448 8.836158 0.963107 0.000000 3.574846 3.887091 2.792801 3.611333 4.982407 2.870902 5.308897 8.978565 4.804845 0.962663 6.024303 5.776289 2.511776 2.970045 6.728549 1.492844 3.914815 4.095947 8.088237 8.256078 0.000000 2.986697 3.465096 1.958998 3.292557 4.275324 3.061392 4.512244 8.219328 5.121782 1.579851 5.173082 4.890015 2.981991 3.380474 5.927922 2.086897 4.177826 4.133158 7.358650 7.605878 0.969755 0.000000 2.102534 2.381265 2.939454 3.127765 0.965725 4.667512 1.695332 5.507845 5.810633 6.382044 2.925079 3.559410 5.348838 5.218797 3.591186 5.409276 5.135353 4.307998 4.959751 5.514655 5.545360 4.828938 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:.0611,-.4558,.2963;1.01,-1.3692,.7464;.0884,.7329,1.0288;.2345,-.1743,-1.0693;-1.2965,-1.1098,.466;1.8203,.3858,-1.5759;-2.169,-.4912,.583;-6.1855,-.1331,-.7848;4.3136,-2.0223,-.4278;2.5762,3.1961,.6599;-3.3033,.2448,.7526;-3.2556,1.1114,1.1694;2.7435,.6553,-1.3666;3.2056,-.1707,-.9526;-4.0352,.2433,.0862;2.6706,1.3897,-.6463;3.656,-1.3613,-.1865;2.9425,-1.7835,.3139;-5.3067,.2055,-.9883;-5.3088,.4548,-1.9186;2.3671,2.2664,.5232;1.5404,2.0471,.9803;-1.297,-1.8592,1.0751; 1.4567920 0.3653870 0.3433349 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= 1.70D-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 -783.902070447443 -783.902070447 1 7.815325715659e+02 -3.165606739488e+03 9.407475411383e+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= 2.75D+01 1.17D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.85D+00 1.77D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.55D-02 1.71D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.91D-05 8.64D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.75D-08 2.81D-05. 47 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 7.25D-11 8.81D-07. 4 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 5.30D-14 2.24D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.326 -2.537 61.894 0.199 0.442 55.878 74.942 -2.342 73.732 -0.203 -0.024 68.929 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2704.400S Wed Jun 28 08:46:25 2023 -24.79333 -24.79081 -24.78833 -19.34013 -19.32519 -19.29358 -19.29217 -19.28855 -19.27969 -7.01528 -1.35141 -1.30786 -1.30475 -1.24628 -1.22191 -1.18270 -1.17927 -1.17822 -1.16389 -0.75162 -0.74903 -0.74275 -0.73385 -0.70738 -0.70721 -0.70611 -0.68967 -0.67877 -0.65436 -0.64526 -0.60349 -0.59084 -0.56837 -0.56318 -0.55847 -0.55355 -0.54491 -0.53803 -0.53253 -0.52676 -0.51512 -0.50839 -0.49010 -0.48776 -0.48449 -0.47140 -0.13536 -0.11999 -0.10601 -0.09765 -0.07468 -0.07163 -0.03977 -0.03321 -0.03052 -0.01646 -0.00479 -0.00248 0.00410 0.01277 0.01417 0.02076 0.02797 0.03694 0.04162 0.04297 0.05178 0.05753 0.06696 0.06925 0.07450 0.07889 0.08129 0.08862 0.10048 0.11092 0.11538 0.11710 0.12248 0.12556 0.13879 0.14136 0.14901 0.15447 0.16150 0.16464 0.17348 0.18123 0.19098 0.19771 0.21630 0.21873 0.23123 0.23449 0.24689 0.25183 0.29024 0.29580 0.32974 0.34161 0.35252 0.35698 0.36320 0.36702 0.37327 0.38001 0.39259 0.39824 0.40501 0.41780 0.43454 0.44114 0.44890 0.46189 0.46810 0.48386 0.49482 0.50512 0.52192 0.62582 0.75883 0.76526 0.78814 0.79885 0.81523 0.82396 0.82739 0.83426 0.85032 0.86018 0.86868 0.87334 0.88893 0.89236 0.89885 0.90663 0.91376 0.93090 0.95595 1.01002 1.05978 1.08724 1.11341 1.11670 1.13141 1.13813 1.14594 1.14964 1.18348 1.19668 1.20432 1.21766 1.23298 1.24155 1.25836 1.26833 1.27428 1.28915 1.29200 1.30458 1.30946 1.31563 1.33807 1.35612 1.36445 1.36914 1.38943 1.39707 1.40590 1.42076 1.42651 1.47365 1.48616 1.49597 1.54518 1.56710 1.57664 1.59732 1.66876 1.71517 1.72494 1.72978 1.79021 1.79750 1.84108 1.85512 1.87163 1.87886 1.89622 1.92202 1.93764 1.96155 1.99845 2.02296 2.08869 2.09859 2.10786 2.13046 2.14206 2.18716 2.20194 2.21331 2.25158 2.26452 2.32368 2.33666 2.34787 2.42637 2.45459 2.50537 2.52187 2.54714 2.58632 2.60282 2.67472 2.71070 2.92252 2.96771 2.98017 2.98354 2.98688 2.99352 3.01167 3.03150 3.06987 3.07921 3.09174 3.12586 3.13885 3.16479 3.18951 3.19451 3.31256 3.44871 3.54362 3.55748 3.56877 3.57896 3.60986 3.63016 3.65117 3.65645 3.66227 3.67155 3.68370 3.69266 3.70529 3.71807 3.72667 3.75224 3.75792 3.76317 3.77497 3.82623 3.84281 3.95299 4.10160 4.11824 4.23821 4.50019 4.52245 4.78623 4.79157 4.80055 4.81884 4.88123 4.94222 5.13947 5.14410 5.20780 5.22173 5.33312 5.47823 5.48072 5.49823 5.52219 5.54092 5.64066 5.73950 6.15782 6.16283 6.24346 6.25886 6.32695 6.34362 6.41535 6.47143 6.47704 14.39497 49.69970 49.70658 49.74148 49.74184 49.74768 49.77952 66.68289 66.69701 66.70174 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 1.051859 -0.461218 -0.415084 -0.379662 -0.763175 0.343949 0.619915 0.314098 0.343060 0.345033 -0.728996 0.310617 -0.471495 0.468819 0.503634 0.459904 -0.617658 0.337444 -0.627038 0.316399 -0.635460 0.336445 0.348609 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 1.051859 -0.461218 -0.415084 -0.379662 0.205349 0.085256 0.801177 0.062846 0.003459 0.046018 1.00000 -1.15095588e+00 2.89683766e-01 -2.78767669e-01 7.03258669e+01 -2.53679206e+00 6.18935847e+01 1.99236602e-01 4.41598644e-01 5.58775561e+01 -0.0005 -0.0003 0.0007 0.9265 1.5170 6.2015 10.7885 18.4751 36.2668 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) 0 1-A -783.9020704 6.425E-9 4.658E-6 0.1722728 0.1923381 -783.7097324 -783.7087882 -783.781491 31.9857168,-11.7023677,-20.283349,-4.8993549,0.6597623,5.3817779 C01 [X(B1F3H13O6)] 1.1792841 -0.0547511 0.3043336 2.1373503 -0.013044 -0.1090993 -0.1334213 1.804835 0.0749758 -0.2535964 0.0718672 1.8005554 -1.0481361 -0.1462092 -0.175968 -0.1365784 -0.4897258 -0.1024727 -0.2121 -0.1165297 -0.6148896 -0.5855483 0.0182569 0.0635892 0.0856113 -1.0721121 -0.0745163 0.0943916 -0.0509618 -0.4686176 -0.6931083 0.0399926 0.1671819 0.0260362 -0.4951471 0.1270892 0.2837813 0.1003143 -0.9785562 -1.6006774 -0.0043412 0.0847966 -0.0662778 -0.6888751 -0.1700344 0.1026336 -0.1211049 -0.5251 0.6960003 -0.1419724 -0.1524333 -0.168617 0.3559208 0.0214267 -0.1188574 -0.0025088 0.425142 1.6637438 0.396537 0.1935945 0.6290885 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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:-.2667,-.2248,-.4423;-1.3406,-.6378,-1.2255;-.1045,1.1621,-.4639;-.4068,-.6644,.8848;.9758,-.8766,-1.0178;-1.8922,-.2341,1.7177;1.934,-.4115,-.8656;5.9455,-1.3584,.2031;-4.7155,-1.344,-.3146;-2.1874,3.3981,1.2839;3.1693,.1445,-.7176;3.259,1.0991,-.6308;-2.761,.2276,1.7413;-3.3409,-.1964,.9988;3.8864,-.299,-.199;-2.5698,1.2098,1.4918;-3.9621,-.7498,-.2322;-3.3176,-.9475,-.9272;5.1275,-1.0564,.6127;5.1595,-1.3235,1.5375;-2.1249,2.5119,.913;-1.3377,2.4482,.3502;.8665,-1.1985,-1.9217; 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:-.2667,-.2248,-.4423;-1.3406,-.6378,-1.2255;-.1045,1.1621,-.4639;-.4068,-.6644,.8848;.9758,-.8766,-1.0178;-1.8922,-.2341,1.7177;1.934,-.4115,-.8656;5.9455,-1.3584,.2031;-4.7155,-1.344,-.3146;-2.1874,3.3981,1.2839;3.1693,.1445,-.7176;3.259,1.0991,-.6308;-2.761,.2276,1.7413;-3.3409,-.1964,.9988;3.8864,-.299,-.199;-2.5698,1.2098,1.4918;-3.9621,-.7498,-.2322;-3.3176,-.9475,-.9272;5.1275,-1.0564,.6127;5.1595,-1.3235,1.5375;-2.1249,2.5119,.913;-1.3377,2.4482,.3502;.8665,-1.1985,-1.9217; 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/ CONF17 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 46 659.4444527772 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) -0.0198964408 0.000000 1.391872 0.000000 1.396520 2.312548 0.000000 1.405064 2.307866 2.290519 0.000000 1.516502 2.337960 2.372819 2.361426 0.000000 2.703351 3.021560 3.147117 1.756512 4.015096 0.000000 2.248803 3.302121 2.606360 2.933829 1.075944 4.620053 0.000000 6.347693 7.459759 6.587909 6.426382 5.140090 8.061527 4.258046 0.000000 4.589239 3.566312 5.250176 4.523880 5.753638 3.651456 6.737192 10.673631 0.000000 4.449085 4.827303 3.520340 4.453519 5.794539 3.669860 6.009937 9.483516 5.606561 0.000000 3.466743 4.605378 3.437709 4.001343 2.438072 5.629663 1.362706 3.288414 8.034234 6.579258 0.000000 3.770794 4.952518 3.368250 4.341103 3.044068 5.816154 2.023040 3.735225 8.346390 6.214081 0.962763 0.000000 3.345835 3.401241 3.576762 2.659261 4.774466 0.984150 5.408129 8.982527 3.242865 3.254299 6.420465 6.528960 0.000000 3.395370 3.023842 3.802534 2.973406 4.812825 1.617733 5.598857 9.392635 2.220658 3.785785 6.741330 6.920476 1.033103 0.000000 4.160903 5.337665 4.258223 4.442957 3.078269 6.088541 2.066154 2.350290 8.665975 7.263524 0.989916 1.592094 6.944832 7.326644 0.000000 3.332190 3.508385 3.147197 2.925708 4.818985 1.610855 5.335783 8.987071 3.793276 2.231174 6.241336 6.204268 1.031279 1.677824 6.842384 0.000000 3.738468 2.805658 4.311655 3.727645 5.001663 2.890065 5.939729 9.935879 0.963048 4.759496 7.203687 7.464749 2.508428 1.485703 7.861573 2.958153 0.000000 3.172601 2.023201 3.871579 3.440370 4.294944 3.088055 5.279252 9.340857 1.576937 5.005038 6.581518 6.894086 2.968364 2.067371 7.269716 3.326390 0.968303 0.000000 5.558939 6.737264 5.783976 5.554817 4.463978 7.153548 3.577655 0.963437 9.890788 8.590726 2.654489 3.111830 8.071628 8.520719 1.665137 8.071973 9.133956 8.585015 0.000000 5.879692 7.096228 6.155783 5.643092 4.922646 7.137676 4.124397 1.549083 10.047271 8.737008 3.346857 3.765919 8.073601 8.591768 2.384458 8.134025 9.309448 8.836158 0.963107 0.000000 3.574846 3.887091 2.792801 3.611333 4.982407 2.870902 5.308897 8.978565 4.804845 0.962663 6.024303 5.776289 2.511776 2.970045 6.728549 1.492844 3.914815 4.095947 8.088237 8.256078 0.000000 2.986697 3.465096 1.958998 3.292557 4.275324 3.061392 4.512244 8.219328 5.121782 1.579851 5.173082 4.890015 2.981991 3.380474 5.927922 2.086897 4.177826 4.133158 7.358650 7.605878 0.969755 0.000000 2.102534 2.381265 2.939454 3.127765 0.965725 4.667512 1.695332 5.507845 5.810633 6.382044 2.925079 3.559410 5.348838 5.218797 3.591186 5.409276 5.135353 4.307998 4.959751 5.514655 5.545360 4.828938 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:.0611,-.4558,.2963;1.01,-1.3692,.7464;.0884,.7329,1.0288;.2345,-.1743,-1.0693;-1.2965,-1.1098,.466;1.8203,.3858,-1.5759;-2.169,-.4912,.583;-6.1855,-.1331,-.7848;4.3136,-2.0223,-.4278;2.5762,3.1961,.6599;-3.3033,.2448,.7526;-3.2556,1.1114,1.1694;2.7435,.6553,-1.3666;3.2056,-.1707,-.9526;-4.0352,.2433,.0862;2.6706,1.3897,-.6463;3.656,-1.3613,-.1865;2.9425,-1.7835,.3139;-5.3067,.2055,-.9883;-5.3088,.4548,-1.9186;2.3671,2.2664,.5232;1.5404,2.0471,.9803;-1.297,-1.8592,1.0751; 1.4567920 0.3653870 0.3433349 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= 1.70D-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 -783.902070447428 -783.902070447 1 7.815326180947e+02 -3.165606750765e+03 9.407475058864e+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. PT35.200S Wed Jun 28 08:46:30 2023 -24.79333 -24.79081 -24.78833 -19.34013 -19.32519 -19.29358 -19.29217 -19.28855 -19.27969 -7.01528 -1.35141 -1.30786 -1.30475 -1.24628 -1.22191 -1.18271 -1.17927 -1.17823 -1.16389 -0.75162 -0.74903 -0.74275 -0.73386 -0.70738 -0.70721 -0.70611 -0.68967 -0.67877 -0.65436 -0.64526 -0.60349 -0.59084 -0.56837 -0.56318 -0.55847 -0.55355 -0.54491 -0.53803 -0.53253 -0.52676 -0.51512 -0.50839 -0.49010 -0.48776 -0.48449 -0.47140 -0.13536 -0.11999 -0.10601 -0.09765 -0.07468 -0.07163 -0.03977 -0.03321 -0.03052 -0.01646 -0.00479 -0.00248 0.00410 0.01277 0.01417 0.02076 0.02797 0.03694 0.04162 0.04297 0.05178 0.05753 0.06696 0.06925 0.07450 0.07889 0.08129 0.08862 0.10048 0.11092 0.11538 0.11710 0.12248 0.12556 0.13879 0.14136 0.14901 0.15446 0.16150 0.16464 0.17348 0.18123 0.19098 0.19771 0.21630 0.21873 0.23123 0.23449 0.24689 0.25183 0.29024 0.29580 0.32974 0.34161 0.35252 0.35698 0.36320 0.36702 0.37327 0.38001 0.39259 0.39824 0.40501 0.41780 0.43454 0.44114 0.44890 0.46189 0.46810 0.48386 0.49482 0.50512 0.52192 0.62582 0.75883 0.76526 0.78814 0.79885 0.81523 0.82396 0.82739 0.83426 0.85032 0.86018 0.86868 0.87334 0.88893 0.89236 0.89885 0.90663 0.91376 0.93090 0.95595 1.01002 1.05978 1.08724 1.11341 1.11670 1.13141 1.13813 1.14594 1.14964 1.18348 1.19668 1.20432 1.21766 1.23298 1.24155 1.25836 1.26833 1.27428 1.28915 1.29200 1.30458 1.30946 1.31563 1.33807 1.35612 1.36445 1.36914 1.38943 1.39707 1.40589 1.42076 1.42651 1.47365 1.48616 1.49597 1.54518 1.56710 1.57664 1.59732 1.66876 1.71517 1.72493 1.72978 1.79021 1.79750 1.84108 1.85512 1.87163 1.87886 1.89622 1.92202 1.93764 1.96155 1.99845 2.02296 2.08869 2.09859 2.10786 2.13046 2.14206 2.18716 2.20194 2.21331 2.25158 2.26452 2.32368 2.33666 2.34787 2.42637 2.45459 2.50537 2.52187 2.54714 2.58632 2.60282 2.67472 2.71070 2.92252 2.96771 2.98017 2.98354 2.98688 2.99352 3.01167 3.03150 3.06987 3.07921 3.09174 3.12586 3.13884 3.16479 3.18951 3.19451 3.31256 3.44871 3.54362 3.55748 3.56877 3.57896 3.60986 3.63016 3.65117 3.65645 3.66227 3.67155 3.68370 3.69266 3.70529 3.71807 3.72667 3.75224 3.75792 3.76317 3.77497 3.82623 3.84281 3.95299 4.10160 4.11824 4.23821 4.50019 4.52245 4.78623 4.79157 4.80055 4.81884 4.88123 4.94221 5.13947 5.14410 5.20780 5.22173 5.33312 5.47823 5.48072 5.49823 5.52219 5.54092 5.64066 5.73950 6.15782 6.16283 6.24346 6.25886 6.32695 6.34362 6.41535 6.47143 6.47704 14.39497 49.69969 49.70658 49.74147 49.74184 49.74768 49.77952 66.68289 66.69701 66.70174 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 1.051859 -0.461217 -0.415083 -0.379663 -0.763177 0.343949 0.619915 0.314098 0.343060 0.345034 -0.728995 0.310617 -0.471496 0.468820 0.503634 0.459904 -0.617659 0.337445 -0.627039 0.316400 -0.635461 0.336446 0.348610 1.00000 -2.9254 0.7363 -0.7085 3.0988 21.3443 -34.6958 -52.7018 -3.4596 3.7029 1.0688 43.3620 -12.6780 -30.6840 -3.4596 3.7029 1.0688 -218.1729 24.2809 -9.1761 50.6720 -20.9106 -74.6327 -28.7941 4.0926 19.1012 14.1808 -401.7710 -276.5125 -273.6052 -171.0562 325.2914 53.8150 32.2257 60.5588 -3.3800 -322.0066 -359.7652 -112.5259 27.1459 -2.1324 -21.7190 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF17 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9020704 RMSD=9.175e-09 Dipole=1.179285,-0.0547489,0.3043311 Quadrupole=31.9857178,-11.7023675,-20.2833504,-4.8993483,0.6597748,5.3817781 PG=C01 [X(B1F3H13O6)] 0 -0.266687181 -0.2248056284 -0.442348844 0 -1.3406152204 -0.6378393473 -1.2255405147 0 -0.1045022381 1.1620976457 -0.4638780462 0 -0.4067949244 -0.6644223894 0.8847950816 0 0.9758172247 -0.8766285212 -1.0177515943 0 -1.892201809 -0.234069713 1.7176796324 0 1.9340180371 -0.4114793956 -0.8656247911 0 5.9455306722 -1.3583862511 0.2030602964 0 -4.7155319445 -1.3439876505 -0.314565292 0 -2.1874244616 3.3980809441 1.2838651829 0 3.1693202379 0.1444855991 -0.7176438354 0 3.2590213012 1.0991154972 -0.6307591581 0 -2.7610486777 0.227559335 1.7412575902 0 -3.3409240046 -0.1964035608 0.9987609372 0 3.8864291151 -0.2989829834 -0.1989690084 0 -2.5698098098 1.2097785311 1.4918395519 0 -3.9621370549 -0.7497933176 -0.2321601366 0 -3.3175868298 -0.9475355451 -0.927188173 0 5.1274925605 -1.0563662912 0.6127040919 0 5.1595464354 -1.3234670732 1.5374766069 0 -2.1248670016 2.5119211027 0.9130177417 0 -1.3376942246 2.4482297464 0.3502317128 0 0.8665314796 -1.1984692824 -1.9216878674 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:-.2667,-.2248,-.4423;-1.3406,-.6378,-1.2255;-.1045,1.1621,-.4639;-.4068,-.6644,.8848;.9758,-.8766,-1.0178;-1.8922,-.2341,1.7177;1.934,-.4115,-.8656;5.9455,-1.3584,.2031;-4.7155,-1.344,-.3146;-2.1874,3.3981,1.2839;3.1693,.1445,-.7176;3.259,1.0991,-.6308;-2.761,.2276,1.7413;-3.3409,-.1964,.9988;3.8864,-.299,-.199;-2.5698,1.2098,1.4918;-3.9621,-.7498,-.2322;-3.3176,-.9475,-.9272;5.1275,-1.0564,.6127;5.1595,-1.3235,1.5375;-2.1249,2.5119,.913;-1.3377,2.4482,.3502;.8665,-1.1985,-1.9217; 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/ CONF17 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 46 659.4444527772 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) -0.0198964408 0.000000 1.391872 0.000000 1.396520 2.312548 0.000000 1.405064 2.307866 2.290519 0.000000 1.516502 2.337960 2.372819 2.361426 0.000000 2.703351 3.021560 3.147117 1.756512 4.015096 0.000000 2.248803 3.302121 2.606360 2.933829 1.075944 4.620053 0.000000 6.347693 7.459759 6.587909 6.426382 5.140090 8.061527 4.258046 0.000000 4.589239 3.566312 5.250176 4.523880 5.753638 3.651456 6.737192 10.673631 0.000000 4.449085 4.827303 3.520340 4.453519 5.794539 3.669860 6.009937 9.483516 5.606561 0.000000 3.466743 4.605378 3.437709 4.001343 2.438072 5.629663 1.362706 3.288414 8.034234 6.579258 0.000000 3.770794 4.952518 3.368250 4.341103 3.044068 5.816154 2.023040 3.735225 8.346390 6.214081 0.962763 0.000000 3.345835 3.401241 3.576762 2.659261 4.774466 0.984150 5.408129 8.982527 3.242865 3.254299 6.420465 6.528960 0.000000 3.395370 3.023842 3.802534 2.973406 4.812825 1.617733 5.598857 9.392635 2.220658 3.785785 6.741330 6.920476 1.033103 0.000000 4.160903 5.337665 4.258223 4.442957 3.078269 6.088541 2.066154 2.350290 8.665975 7.263524 0.989916 1.592094 6.944832 7.326644 0.000000 3.332190 3.508385 3.147197 2.925708 4.818985 1.610855 5.335783 8.987071 3.793276 2.231174 6.241336 6.204268 1.031279 1.677824 6.842384 0.000000 3.738468 2.805658 4.311655 3.727645 5.001663 2.890065 5.939729 9.935879 0.963048 4.759496 7.203687 7.464749 2.508428 1.485703 7.861573 2.958153 0.000000 3.172601 2.023201 3.871579 3.440370 4.294944 3.088055 5.279252 9.340857 1.576937 5.005038 6.581518 6.894086 2.968364 2.067371 7.269716 3.326390 0.968303 0.000000 5.558939 6.737264 5.783976 5.554817 4.463978 7.153548 3.577655 0.963437 9.890788 8.590726 2.654489 3.111830 8.071628 8.520719 1.665137 8.071973 9.133956 8.585015 0.000000 5.879692 7.096228 6.155783 5.643092 4.922646 7.137676 4.124397 1.549083 10.047271 8.737008 3.346857 3.765919 8.073601 8.591768 2.384458 8.134025 9.309448 8.836158 0.963107 0.000000 3.574846 3.887091 2.792801 3.611333 4.982407 2.870902 5.308897 8.978565 4.804845 0.962663 6.024303 5.776289 2.511776 2.970045 6.728549 1.492844 3.914815 4.095947 8.088237 8.256078 0.000000 2.986697 3.465096 1.958998 3.292557 4.275324 3.061392 4.512244 8.219328 5.121782 1.579851 5.173082 4.890015 2.981991 3.380474 5.927922 2.086897 4.177826 4.133158 7.358650 7.605878 0.969755 0.000000 2.102534 2.381265 2.939454 3.127765 0.965725 4.667512 1.695332 5.507845 5.810633 6.382044 2.925079 3.559410 5.348838 5.218797 3.591186 5.409276 5.135353 4.307998 4.959751 5.514655 5.545360 4.828938 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:.0611,-.4558,.2963;1.01,-1.3692,.7464;.0884,.7329,1.0288;.2345,-.1743,-1.0693;-1.2965,-1.1098,.466;1.8203,.3858,-1.5759;-2.169,-.4912,.583;-6.1855,-.1331,-.7848;4.3136,-2.0223,-.4278;2.5762,3.1961,.6599;-3.3033,.2448,.7526;-3.2556,1.1114,1.1694;2.7435,.6553,-1.3666;3.2056,-.1707,-.9526;-4.0352,.2433,.0862;2.6706,1.3897,-.6463;3.656,-1.3613,-.1865;2.9425,-1.7835,.3139;-5.3067,.2055,-.9883;-5.3088,.4548,-1.9186;2.3671,2.2664,.5232;1.5404,2.0471,.9803;-1.297,-1.8592,1.0751; 1.4567920 0.3653870 0.3433349 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= 1.70D-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 -783.902070447428 -783.902070447 1 7.815326180947e+02 -3.165606750765e+03 9.407475058864e+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. PT873.600S Wed Jun 28 08:48:34 2023 -24.79333 -24.79081 -24.78833 -19.34013 -19.32519 -19.29358 -19.29217 -19.28855 -19.27969 -7.01528 -1.35141 -1.30786 -1.30475 -1.24628 -1.22191 -1.18271 -1.17927 -1.17823 -1.16389 -0.75162 -0.74903 -0.74275 -0.73386 -0.70738 -0.70721 -0.70611 -0.68967 -0.67877 -0.65436 -0.64526 -0.60349 -0.59084 -0.56837 -0.56318 -0.55847 -0.55355 -0.54491 -0.53803 -0.53253 -0.52676 -0.51512 -0.50839 -0.49010 -0.48776 -0.48449 -0.47140 -0.13536 -0.11999 -0.10601 -0.09765 -0.07468 -0.07163 -0.03977 -0.03321 -0.03052 -0.01646 -0.00479 -0.00248 0.00410 0.01277 0.01417 0.02076 0.02797 0.03694 0.04162 0.04297 0.05178 0.05753 0.06696 0.06925 0.07450 0.07889 0.08129 0.08862 0.10048 0.11092 0.11538 0.11710 0.12248 0.12556 0.13879 0.14136 0.14901 0.15446 0.16150 0.16464 0.17348 0.18123 0.19098 0.19771 0.21630 0.21873 0.23123 0.23449 0.24689 0.25183 0.29024 0.29580 0.32974 0.34161 0.35252 0.35698 0.36320 0.36702 0.37327 0.38001 0.39259 0.39824 0.40501 0.41780 0.43454 0.44114 0.44890 0.46189 0.46810 0.48386 0.49482 0.50512 0.52192 0.62582 0.75883 0.76526 0.78814 0.79885 0.81523 0.82396 0.82739 0.83426 0.85032 0.86018 0.86868 0.87334 0.88893 0.89236 0.89885 0.90663 0.91376 0.93090 0.95595 1.01002 1.05978 1.08724 1.11341 1.11670 1.13141 1.13813 1.14594 1.14964 1.18348 1.19668 1.20432 1.21766 1.23298 1.24155 1.25836 1.26833 1.27428 1.28915 1.29200 1.30458 1.30946 1.31563 1.33807 1.35612 1.36445 1.36914 1.38943 1.39707 1.40589 1.42076 1.42651 1.47365 1.48616 1.49597 1.54518 1.56710 1.57664 1.59732 1.66876 1.71517 1.72493 1.72978 1.79021 1.79750 1.84108 1.85512 1.87163 1.87886 1.89622 1.92202 1.93764 1.96155 1.99845 2.02296 2.08869 2.09859 2.10786 2.13046 2.14206 2.18716 2.20194 2.21331 2.25158 2.26452 2.32368 2.33666 2.34787 2.42637 2.45459 2.50537 2.52187 2.54714 2.58632 2.60282 2.67472 2.71070 2.92252 2.96771 2.98017 2.98354 2.98688 2.99352 3.01167 3.03150 3.06987 3.07921 3.09174 3.12586 3.13884 3.16479 3.18951 3.19451 3.31256 3.44871 3.54362 3.55748 3.56877 3.57896 3.60986 3.63016 3.65117 3.65645 3.66227 3.67155 3.68370 3.69266 3.70529 3.71807 3.72667 3.75224 3.75792 3.76317 3.77497 3.82623 3.84281 3.95299 4.10160 4.11824 4.23821 4.50019 4.52245 4.78623 4.79157 4.80055 4.81884 4.88123 4.94221 5.13947 5.14410 5.20780 5.22173 5.33312 5.47823 5.48072 5.49823 5.52219 5.54092 5.64066 5.73950 6.15782 6.16283 6.24346 6.25886 6.32695 6.34362 6.41535 6.47143 6.47704 14.39497 49.69969 49.70658 49.74147 49.74184 49.74768 49.77952 66.68289 66.69701 66.70174 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 1.051859 -0.461217 -0.415083 -0.379663 -0.763177 0.343949 0.619915 0.314098 0.343060 0.345034 -0.728995 0.310617 -0.471496 0.468820 0.503634 0.459904 -0.617659 0.337445 -0.627039 0.316400 -0.635461 0.336446 0.348610 1.00000 -2.9254 0.7363 -0.7085 3.0988 21.3443 -34.6958 -52.7018 -3.4596 3.7029 1.0688 43.3620 -12.6780 -30.6840 -3.4596 3.7029 1.0688 -218.1729 24.2809 -9.1761 50.6720 -20.9106 -74.6327 -28.7941 4.0926 19.1012 14.1808 -401.7710 -276.5125 -273.6052 -171.0562 325.2914 53.8150 32.2257 60.5588 -3.3800 -322.0066 -359.7652 -112.5259 27.1459 -2.1324 -21.7190 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF17 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9020704 RMSD=9.175e-09 Dipole=1.179285,-0.0547489,0.3043311 Quadrupole=31.9857178,-11.7023675,-20.2833504,-4.8993483,0.6597748,5.3817781 PG=C01 [X(B1F3H13O6)] 0 -0.266687181 -0.2248056284 -0.442348844 0 -1.3406152204 -0.6378393473 -1.2255405147 0 -0.1045022381 1.1620976457 -0.4638780462 0 -0.4067949244 -0.6644223894 0.8847950816 0 0.9758172247 -0.8766285212 -1.0177515943 0 -1.892201809 -0.234069713 1.7176796324 0 1.9340180371 -0.4114793956 -0.8656247911 0 5.9455306722 -1.3583862511 0.2030602964 0 -4.7155319445 -1.3439876505 -0.314565292 0 -2.1874244616 3.3980809441 1.2838651829 0 3.1693202379 0.1444855991 -0.7176438354 0 3.2590213012 1.0991154972 -0.6307591581 0 -2.7610486777 0.227559335 1.7412575902 0 -3.3409240046 -0.1964035608 0.9987609372 0 3.8864291151 -0.2989829834 -0.1989690084 0 -2.5698098098 1.2097785311 1.4918395519 0 -3.9621370549 -0.7497933176 -0.2321601366 0 -3.3175868298 -0.9475355451 -0.927188173 0 5.1274925605 -1.0563662912 0.6127040919 0 5.1595464354 -1.3234670732 1.5374766069 0 -2.1248670016 2.5119211027 0.9130177417 0 -1.3376942246 2.4482297464 0.3502317128 0 0.8665314796 -1.1984692824 -1.9216878674 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:-.2667,-.2248,-.4423;-1.3406,-.6378,-1.2255;-.1045,1.1621,-.4639;-.4068,-.6644,.8848;.9758,-.8766,-1.0178;-1.8922,-.2341,1.7177;1.934,-.4115,-.8656;5.9455,-1.3584,.2031;-4.7155,-1.344,-.3146;-2.1874,3.3981,1.2839;3.1693,.1445,-.7176;3.259,1.0991,-.6308;-2.761,.2276,1.7413;-3.3409,-.1964,.9988;3.8864,-.299,-.199;-2.5698,1.2098,1.4918;-3.9621,-.7498,-.2322;-3.3176,-.9475,-.9272;5.1275,-1.0564,.6127;5.1595,-1.3235,1.5375;-2.1249,2.5119,.913;-1.3377,2.4482,.3502;.8665,-1.1985,-1.9217; 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/ CONF17 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 46 659.4444527772 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) -0.0198964408 0.000000 1.391872 0.000000 1.396520 2.312548 0.000000 1.405064 2.307866 2.290519 0.000000 1.516502 2.337960 2.372819 2.361426 0.000000 2.703351 3.021560 3.147117 1.756512 4.015096 0.000000 2.248803 3.302121 2.606360 2.933829 1.075944 4.620053 0.000000 6.347693 7.459759 6.587909 6.426382 5.140090 8.061527 4.258046 0.000000 4.589239 3.566312 5.250176 4.523880 5.753638 3.651456 6.737192 10.673631 0.000000 4.449085 4.827303 3.520340 4.453519 5.794539 3.669860 6.009937 9.483516 5.606561 0.000000 3.466743 4.605378 3.437709 4.001343 2.438072 5.629663 1.362706 3.288414 8.034234 6.579258 0.000000 3.770794 4.952518 3.368250 4.341103 3.044068 5.816154 2.023040 3.735225 8.346390 6.214081 0.962763 0.000000 3.345835 3.401241 3.576762 2.659261 4.774466 0.984150 5.408129 8.982527 3.242865 3.254299 6.420465 6.528960 0.000000 3.395370 3.023842 3.802534 2.973406 4.812825 1.617733 5.598857 9.392635 2.220658 3.785785 6.741330 6.920476 1.033103 0.000000 4.160903 5.337665 4.258223 4.442957 3.078269 6.088541 2.066154 2.350290 8.665975 7.263524 0.989916 1.592094 6.944832 7.326644 0.000000 3.332190 3.508385 3.147197 2.925708 4.818985 1.610855 5.335783 8.987071 3.793276 2.231174 6.241336 6.204268 1.031279 1.677824 6.842384 0.000000 3.738468 2.805658 4.311655 3.727645 5.001663 2.890065 5.939729 9.935879 0.963048 4.759496 7.203687 7.464749 2.508428 1.485703 7.861573 2.958153 0.000000 3.172601 2.023201 3.871579 3.440370 4.294944 3.088055 5.279252 9.340857 1.576937 5.005038 6.581518 6.894086 2.968364 2.067371 7.269716 3.326390 0.968303 0.000000 5.558939 6.737264 5.783976 5.554817 4.463978 7.153548 3.577655 0.963437 9.890788 8.590726 2.654489 3.111830 8.071628 8.520719 1.665137 8.071973 9.133956 8.585015 0.000000 5.879692 7.096228 6.155783 5.643092 4.922646 7.137676 4.124397 1.549083 10.047271 8.737008 3.346857 3.765919 8.073601 8.591768 2.384458 8.134025 9.309448 8.836158 0.963107 0.000000 3.574846 3.887091 2.792801 3.611333 4.982407 2.870902 5.308897 8.978565 4.804845 0.962663 6.024303 5.776289 2.511776 2.970045 6.728549 1.492844 3.914815 4.095947 8.088237 8.256078 0.000000 2.986697 3.465096 1.958998 3.292557 4.275324 3.061392 4.512244 8.219328 5.121782 1.579851 5.173082 4.890015 2.981991 3.380474 5.927922 2.086897 4.177826 4.133158 7.358650 7.605878 0.969755 0.000000 2.102534 2.381265 2.939454 3.127765 0.965725 4.667512 1.695332 5.507845 5.810633 6.382044 2.925079 3.559410 5.348838 5.218797 3.591186 5.409276 5.135353 4.307998 4.959751 5.514655 5.545360 4.828938 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:.0611,-.4558,.2963;1.01,-1.3692,.7464;.0884,.7329,1.0288;.2345,-.1743,-1.0693;-1.2965,-1.1098,.466;1.8203,.3858,-1.5759;-2.169,-.4912,.583;-6.1855,-.1331,-.7848;4.3136,-2.0223,-.4278;2.5762,3.1961,.6599;-3.3033,.2448,.7526;-3.2556,1.1114,1.1694;2.7435,.6553,-1.3666;3.2056,-.1707,-.9526;-4.0352,.2433,.0862;2.6706,1.3897,-.6463;3.656,-1.3613,-.1865;2.9425,-1.7835,.3139;-5.3067,.2055,-.9883;-5.3088,.4548,-1.9186;2.3671,2.2664,.5232;1.5404,2.0471,.9803;-1.297,-1.8592,1.0751; 1.4567920 0.3653870 0.3433349 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= 5.64D-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= 549 549 549 549 549 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.907572238479 -783.925722774529 -0.018150536050 -783.944024238364 -0.018301463835 -783.944226843613 -0.000202605249 -783.944238780210 -0.000011936597 -783.944239712545 -0.000000932335 -783.944239758952 -0.000000046407 -783.944239766808 -0.000000007856 -783.944239766952 -0.000000000144 -783.944239767 9 7.814106320435e+02 -3.165739511226e+03 9.409600830788e+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. PT982.500S Wed Jun 28 08:50:55 2023 -24.79101 -24.78796 -24.78556 -19.33917 -19.32334 -19.29294 -19.29133 -19.28837 -19.27905 -7.00408 -1.34663 -1.30389 -1.30073 -1.24428 -1.21954 -1.18105 -1.17811 -1.17647 -1.16242 -0.74841 -0.74659 -0.74091 -0.73135 -0.70554 -0.70516 -0.70501 -0.68802 -0.67510 -0.65073 -0.64156 -0.60282 -0.58956 -0.56648 -0.56163 -0.55710 -0.55243 -0.54400 -0.53705 -0.53183 -0.52563 -0.51393 -0.50783 -0.49041 -0.48849 -0.48464 -0.47193 -0.13547 -0.11998 -0.10595 -0.09795 -0.07534 -0.07242 -0.04079 -0.03472 -0.03144 -0.01748 -0.00729 -0.00496 0.00323 0.01000 0.01256 0.01965 0.02597 0.03239 0.03844 0.03959 0.04993 0.05619 0.06341 0.06564 0.07198 0.07495 0.07980 0.08356 0.09163 0.10341 0.10696 0.11037 0.11587 0.11870 0.13343 0.13840 0.14323 0.14843 0.15648 0.15809 0.16687 0.17620 0.18576 0.18930 0.19521 0.20574 0.21920 0.22591 0.23552 0.24403 0.25978 0.27661 0.29642 0.29850 0.30863 0.32026 0.33336 0.34281 0.34873 0.35615 0.35791 0.36530 0.37351 0.37795 0.38974 0.39768 0.39930 0.40905 0.41946 0.42579 0.43526 0.45402 0.46529 0.46831 0.48633 0.48864 0.49616 0.50430 0.51675 0.53781 0.54368 0.55676 0.56057 0.57417 0.58139 0.59902 0.61074 0.61367 0.61950 0.64654 0.65899 0.66449 0.68148 0.69340 0.70401 0.71159 0.72226 0.73582 0.74155 0.74776 0.77318 0.78596 0.79148 0.80734 0.82093 0.83710 0.83797 0.84592 0.86048 0.87408 0.88373 0.88545 0.90152 0.90861 0.92559 0.92689 0.92958 0.94863 0.95279 0.96141 0.96942 0.98178 0.98613 1.00392 1.00970 1.01724 1.02148 1.03550 1.04032 1.05640 1.06179 1.06528 1.07162 1.08506 1.09442 1.09982 1.10677 1.11667 1.13191 1.13590 1.15513 1.16500 1.17584 1.17733 1.18848 1.19772 1.20393 1.21330 1.22323 1.22889 1.24100 1.24979 1.26045 1.27133 1.28474 1.28948 1.29367 1.30814 1.32783 1.34857 1.36425 1.36522 1.37483 1.39161 1.39469 1.40789 1.42253 1.43019 1.44617 1.44860 1.45274 1.47531 1.49275 1.50098 1.51158 1.52786 1.53795 1.55996 1.56214 1.58685 1.60779 1.60983 1.64724 1.67612 1.68393 1.68793 1.70331 1.75564 1.78146 1.80898 1.84992 1.87246 1.88100 1.90832 1.97184 2.03183 2.05520 2.09709 2.10866 2.11354 2.13692 2.14762 2.19227 2.19543 2.34838 2.42372 2.45558 2.47133 2.53417 2.55302 2.56776 2.58544 2.60737 2.62169 2.64267 2.65500 2.67051 2.67857 2.70867 2.75565 2.81027 2.83438 2.84445 2.89672 2.90241 2.91454 2.98448 3.00932 3.02745 3.03359 3.03997 3.10490 3.11682 3.12599 3.13001 3.13723 3.16520 3.18399 3.19558 3.19785 3.22080 3.23099 3.23234 3.24811 3.25781 3.26857 3.27645 3.28905 3.29719 3.32408 3.34646 3.36662 3.38136 3.39768 3.40538 3.47333 3.55496 3.62639 3.63312 3.64058 3.65446 3.66664 3.78708 3.80716 3.81079 3.81682 3.85354 3.87414 3.89254 3.90891 3.92119 3.94441 3.97117 3.97773 4.04053 4.06103 4.11042 4.13320 4.14548 4.15393 4.16356 4.19873 4.21243 4.39516 4.42034 4.44345 4.45953 4.49319 4.49908 4.51759 4.52964 4.54552 4.56656 4.58350 4.60010 4.61665 4.62417 4.62765 4.64341 4.65073 4.66511 4.69577 4.74338 4.75456 4.77191 4.78329 4.83124 4.83287 4.84064 4.84886 4.85687 4.89653 4.90833 4.91012 4.92381 4.93077 4.96348 4.98631 4.99340 5.02187 5.03748 5.05769 5.06841 5.08728 5.09103 5.09340 5.09836 5.11812 5.12129 5.13522 5.14013 5.16015 5.18770 5.21387 5.23049 5.23741 5.27907 5.30161 5.30623 5.31653 5.32327 5.32502 5.34463 5.34900 5.37462 5.40887 5.43685 5.43817 5.44229 5.44832 5.48455 5.49145 5.56158 5.60049 5.61960 5.64613 5.64923 5.67457 5.68213 5.72349 5.73180 5.78306 6.04273 6.24895 6.28106 6.32510 6.39255 6.41911 6.44495 6.50331 6.51045 6.51248 6.51431 6.53211 6.54625 6.54712 6.57010 6.62025 6.62502 6.65533 6.66621 6.73883 6.75477 6.77152 6.79435 6.81712 6.85745 6.86871 6.87508 6.88040 6.88747 6.90337 6.90503 6.93590 6.97384 7.02160 7.04136 7.09429 7.21558 7.22077 7.28440 7.32182 7.32908 7.55738 7.88980 7.91163 14.18506 14.19256 14.19971 14.20296 14.21455 14.22032 14.22253 14.24475 14.26148 14.26849 14.27837 14.29131 14.30410 14.31493 14.33147 14.34719 14.35435 14.46538 14.53231 14.54148 14.54454 14.55382 14.59892 14.68015 14.78410 14.80896 14.88794 14.90899 14.91874 14.94919 15.87132 19.20473 19.20922 19.21696 19.22916 19.24287 19.25615 19.27047 19.27334 19.35148 19.36743 19.40230 19.41691 19.47441 19.48617 19.50123 49.81085 49.82881 49.86964 49.87495 49.90019 49.96972 66.84594 66.93209 66.94676 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 1.184661 -0.364776 -0.465679 -0.417697 -0.853449 0.336187 0.661431 0.253458 0.279130 0.278193 -0.653688 0.239319 -0.562258 0.539734 0.473518 0.526838 -0.572488 0.334135 -0.498061 0.254249 -0.575329 0.330306 0.272263 1.00000 -2.7699 0.7376 -0.7142 2.9540 21.5112 -34.9305 -52.2603 -3.0392 3.2970 0.9546 43.4044 -13.0373 -30.3671 -3.0392 3.2970 0.9546 -209.4443 23.8932 -9.3988 49.8071 -19.7553 -72.4481 -27.6189 4.1490 18.7030 13.7682 -421.9646 -280.3310 -271.8724 -164.0895 309.3271 54.5213 31.1457 57.2306 -4.1056 -323.4284 -360.1631 -112.5223 25.9580 -2.5452 -20.7840 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF17 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9442398 RMSD=6.296e-09 Dipole=1.1188655,-0.0471273,0.3108634 Quadrupole=31.9203386,-11.8752546,-20.0450839,-5.0467935,0.2359304,5.2674361 PG=C01 [X(B1F3H13O6)] 0 -0.266687181 -0.2248056284 -0.442348844 0 -1.3406152204 -0.6378393473 -1.2255405147 0 -0.1045022381 1.1620976457 -0.4638780462 0 -0.4067949244 -0.6644223894 0.8847950816 0 0.9758172247 -0.8766285212 -1.0177515943 0 -1.892201809 -0.234069713 1.7176796324 0 1.9340180371 -0.4114793956 -0.8656247911 0 5.9455306722 -1.3583862511 0.2030602964 0 -4.7155319445 -1.3439876505 -0.314565292 0 -2.1874244616 3.3980809441 1.2838651829 0 3.1693202379 0.1444855991 -0.7176438354 0 3.2590213012 1.0991154972 -0.6307591581 0 -2.7610486777 0.227559335 1.7412575902 0 -3.3409240046 -0.1964035608 0.9987609372 0 3.8864291151 -0.2989829834 -0.1989690084 0 -2.5698098098 1.2097785311 1.4918395519 0 -3.9621370549 -0.7497933176 -0.2321601366 0 -3.3175868298 -0.9475355451 -0.927188173 0 5.1274925605 -1.0563662912 0.6127040919 0 5.1595464354 -1.3234670732 1.5374766069 0 -2.1248670016 2.5119211027 0.9130177417 0 -1.3376942246 2.4482297464 0.3502317128 0 0.8665314796 -1.1984692824 -1.9216878674