Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF69 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:-.1906,-.7585,-.2569;-1.0975,-1.6651,.2437;-.8055,-.0112,-1.2958;.3122,.092,.6995;.9851,-1.5033,-.8405;-1.9461,1.0518,-.7648;1.9722,-.9958,-.966;4.9303,-1.6519,1.2691;-1.7331,3.1561,2.3326;-4.6783,-.7592,.4698;3.1207,-.4472,-1.1282;3.0978,.5149,-1.1355;-2.6269,1.4814,-.1872;-2.1369,1.9995,.555;3.8455,-.734,-.5046;-3.1902,.7142,.2236;-1.3269,2.6726,1.6076;-.6139,2.1387,1.9723;5.0553,-1.1256,.4756;5.8993,-1.3889,.0997;-3.8396,-.4543,.8289;-3.2407,-1.2109,.8479;.7804,-2.0942,-1.5753; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141287/Gau-40801.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141287/" 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/ CONF69 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3766 1.4199 1.3751 1.5091 1.6471 1.117 0.9649 0.9908 1.2831 0.9603 0.9615 0.9619 0.9624 0.9982 1.0292 1.0366 1.4891 1.6055 1.4675 0.9624 0.9607 0.9651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.1084 113.2871 109.1998 109.9839 108.3085 106.8205 113.809 120.5068 115.5654 112.3425 160.6631 114.0132 116.6249 108.017 108.1535 106.4701 110.2146 122.0381 107.8334 114.8386 122.6866 106.7048 119.3405 118.9598 107.4526 110.9606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 1 18 1 9 1 18 1 -1 -1 -1 -1 -2 -2 -2 -2 181.853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.1225 180.3571 173.5019 179.8638 179.1487 183.3616 178.3954 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 71.0597 -53.7731 -170.1745 -158.1781 61.3808 83.114 -57.3271 -35.3167 -175.7578 -21.5456 -19.7971 107.7964 121.9956 -110.4108 77.8257 -40.6076 -10.3637 129.3974 119.5881 -100.6507 -177.8307 -44.5462 -63.218 70.0665 -98.4854 26.1568 146.4973 -88.8605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 656.4069150772 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= 1.99D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 45 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00062 0.00144 0.00156 0.00208 0.00222 0.00284 0.00392 0.00649 0.01076 0.01190 0.01319 0.01486 0.01825 0.02039 0.02679 0.02915 0.03053 0.03774 0.03837 0.04303 0.04689 0.05166 0.05961 0.07837 0.08471 0.10287 0.11052 0.11491 0.11743 0.12350 0.12917 0.13564 0.14367 0.14726 0.15268 0.15644 0.16002 0.16170 0.16344 0.17192 0.18477 0.20927 0.26366 0.27991 0.30256 0.38255 0.40099 0.42745 0.45909 0.46886 0.47788 0.49881 0.51992 0.54352 0.54758 0.55002 0.55149 0.55196 0.55368 0.55578 0.59255 0.82380 -2.68878308e-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 2.63244 2.68033 2.61628 2.86288 3.33531 2.03797 1.82481 1.85931 2.56641 1.82001 1.81962 1.82025 1.81963 1.87100 1.95365 1.95154 2.80794 3.14415 2.81193 1.83148 1.82065 1.83209 1.92957 1.96419 1.86814 1.91266 1.88255 1.90437 2.00780 2.08096 1.98980 1.96047 2.64048 2.08334 2.13198 1.90704 1.85598 1.86272 1.90769 2.25144 1.91276 1.96714 2.23987 1.86822 2.17420 2.22775 1.90751 1.96777 3.17847 2.95178 3.18464 2.97340 3.14626 3.09258 3.12070 3.08854 1.10474 -1.07010 -3.14134 2.58623 0.20329 0.50954 -1.87340 -1.56699 2.33326 0.02430 -0.40982 2.10799 1.97941 -1.78596 1.03437 -1.00072 -1.06754 2.01809 1.51598 -1.68158 3.01094 -0.76745 -1.31828 1.18651 -1.97535 0.47911 2.35868 -1.47005 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 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 -0.00001 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 -0.00001 0.00001 -0.00001 0.00002 -0.00010 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00005 0.00007 0.00006 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00008 0.00001 -0.00004 -0.00001 0.00006 0.00007 0.00005 -0.00001 0.00001 0.00003 0.00002 -0.00009 -0.00001 -0.00000 0.00004 0.00000 -0.00004 -0.00005 -0.00000 -0.00001 -0.00002 -0.00000 0.00003 0.00001 -0.00001 -0.00002 -0.00004 -0.00001 -0.00009 -0.00010 -0.00011 -0.00007 -0.00002 -0.00006 -0.00001 -0.00006 -0.00001 0.00023 0.00005 0.00023 -0.00000 0.00017 -0.00012 -0.00016 -0.00031 -0.00042 -0.00009 -0.00020 0.00015 -0.00005 0.00020 0.00000 0.00009 -0.00003 0.00006 -0.00006 -0.00000 0.00001 0.00001 -0.00002 -0.00007 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00006 0.00009 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00004 0.00006 0.00002 -0.00000 0.00001 0.00004 0.00003 -0.00001 -0.00000 -0.00005 -0.00002 0.00002 0.00000 0.00005 -0.00000 -0.00007 0.00005 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00009 -0.00002 -0.00003 -0.00004 -0.00003 0.00049 0.00051 0.00048 0.00051 0.00048 0.00051 -0.00000 -0.00023 -0.00006 -0.00026 -0.00010 0.00003 -0.00003 -0.00016 -0.00009 -0.00005 0.00002 0.00010 -0.00004 0.00017 0.00003 -0.00002 -0.00006 -0.00007 -0.00011 -0.00001 0.00002 -0.00000 -0.00000 -0.00016 -0.00003 0.00000 0.00001 0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00000 0.00016 0.00006 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00000 -0.00007 0.00001 -0.00005 -0.00002 0.00002 0.00013 0.00007 -0.00002 0.00002 0.00007 0.00005 -0.00010 -0.00001 -0.00006 0.00002 0.00002 -0.00004 -0.00001 -0.00001 -0.00008 0.00003 -0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00005 -0.00003 -0.00012 -0.00014 -0.00014 0.00041 0.00049 0.00042 0.00050 0.00042 0.00050 0.00022 -0.00017 0.00017 -0.00026 0.00008 -0.00009 -0.00019 -0.00047 -0.00051 -0.00014 -0.00018 0.00025 -0.00008 0.00037 0.00003 0.00006 -0.00009 -0.00001 -0.00017 2.63243 2.68035 2.61628 2.86287 3.33515 2.03794 1.82482 1.85932 2.56647 1.82001 1.81962 1.82025 1.81963 1.87098 1.95365 1.95151 2.80793 3.14432 2.81199 1.83148 1.82065 1.83208 1.92957 1.96421 1.86811 1.91266 1.88257 1.90437 2.00773 2.08098 1.98974 1.96045 2.64051 2.08347 2.13205 1.90703 1.85600 1.86279 1.90774 2.25133 1.91274 1.96708 2.23989 1.86824 2.17416 2.22774 1.90751 1.96768 3.17850 2.95177 3.18464 2.97342 3.14626 3.09257 3.12075 3.08851 1.10462 -1.07024 -3.14147 2.58664 0.20378 0.50996 -1.87290 -1.56657 2.33376 0.02453 -0.40999 2.10816 1.97915 -1.78588 1.03428 -1.00092 -1.06800 2.01758 1.51584 -1.68176 3.01119 -0.76754 -1.31792 1.18654 -1.97529 0.47902 2.35866 -1.47022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001289 0.000413 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.257430e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.393 1.4184 1.3845 1.515 1.765 1.0784 0.9657 0.9839 1.3581 0.9631 0.9629 0.9632 0.9629 0.9901 1.0338 1.0327 1.4859 1.6638 1.488 0.9692 0.9634 0.9695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.556 112.5397 107.0363 109.5876 107.8623 109.1124 115.0385 119.2304 114.0069 112.3266 151.2885 119.3665 122.1537 109.2655 106.3398 106.7259 109.3027 128.9978 109.5928 112.7088 128.335 107.0412 124.5722 127.6406 109.2926 112.7447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 1 18 1 9 1 18 -1 -1 -1 -1 -2 -2 -2 182.1132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.1243 182.4664 170.3634 180.2675 177.1918 178.8028 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 63.297 -61.3123 -179.9852 148.1799 11.6477 29.1946 -107.3377 -89.7816 133.6861 1.3924 -23.481 120.7791 113.412 -102.3279 59.2648 -57.3372 -61.1653 115.6281 86.8593 -96.3473 172.5141 -43.9719 -75.5321 67.9819 -113.1793 27.4509 135.1423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0195202866 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:-.1906,-.7585,-.2569;-1.0975,-1.6651,.2437;-.8055,-.0112,-1.2958;.3122,.092,.6995;.9851,-1.5033,-.8405;-1.9461,1.0518,-.7648;1.9722,-.9958,-.966;4.9303,-1.6519,1.2691;-1.7331,3.1561,2.3326;-4.6783,-.7592,.4698;3.1207,-.4472,-1.1282;3.0977,.5149,-1.1355;-2.6269,1.4814,-.1871;-2.1369,1.9995,.555;3.8455,-.734,-.5046;-3.1902,.7142,.2236;-1.3269,2.6726,1.6076;-.6139,2.1387,1.9723;5.0553,-1.1256,.4756;5.8993,-1.3889,.0997;-3.8396,-.4543,.8289;-3.2407,-1.2109,.8479;.7804,-2.0942,-1.5753; 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0.000000 1.393027 0.000000 1.418372 2.310805 0.000000 1.384478 2.309951 2.290244 0.000000 1.514970 2.339286 2.371733 2.363348 0.000000 2.691822 3.070852 1.764972 3.028239 4.020586 0.000000 2.248075 3.284967 2.573678 2.968533 1.078446 4.318052 0.000000 5.937835 7.158062 6.157211 5.815339 4.930721 7.611254 4.124736 0.000000 4.555645 4.996691 4.615428 3.540703 5.846212 3.735366 6.281469 8.335779 0.000000 4.501848 3.518064 4.512614 4.967176 5.772097 3.655099 6.560451 10.421107 5.357292 0.000000 3.455951 4.565764 3.367626 4.049486 2.436120 5.035510 1.358088 3.347407 7.068327 7.665346 0.000000 3.732643 4.879485 3.261498 4.347032 3.032847 4.774897 2.013501 3.765058 7.036000 7.680575 0.962909 0.000000 3.328907 3.475650 2.670073 3.419321 4.772193 0.983903 5.176936 8.397669 3.246655 3.232399 5.960031 5.728479 0.000000 3.365847 3.682484 2.968346 3.028952 4.823733 1.615300 5.244200 8.131446 2.221668 3.790988 6.045192 5.880266 1.033825 0.000000 4.174107 5.330801 4.210399 4.536293 3.080114 5.833320 2.062979 2.384051 7.485503 8.527961 0.990090 1.592667 6.726465 6.702979 0.000000 3.336366 3.057716 2.965738 3.569894 4.803720 1.618456 5.382251 8.891018 3.668173 2.211930 6.323188 6.199051 1.032711 1.685564 7.132323 0.000000 3.679839 4.211202 3.656397 2.773811 4.995696 2.851361 5.404952 7.697598 0.962901 4.882562 6.192903 6.141263 2.508026 1.485897 6.668121 3.014550 0.000000 3.106570 3.730303 3.395814 1.978876 4.305222 3.071700 4.765407 7.009498 1.578720 5.050562 5.628510 5.708812 2.961392 2.063754 6.048603 3.332897 0.969176 0.000000 5.595669 6.765317 5.758056 5.697782 4.467726 7.313882 3.574183 0.963107 8.462859 10.051524 2.653229 3.112599 8.160622 8.008894 1.663815 8.609379 7.744593 7.070353 0.000000 6.378989 7.478064 6.548315 6.568271 5.146382 8.151140 4.255154 1.549085 9.415524 10.804163 3.285719 3.735141 9.022089 8.914113 2.348560 9.441570 8.688784 8.006620 0.963447 0.000000 3.645679 2.784329 3.712137 4.023067 4.994297 2.896584 5.779031 9.543515 4.549097 0.963233 6.895242 6.929018 2.511253 2.973776 7.724184 1.488008 4.009355 4.118144 9.213652 9.993986 0.000000 3.068135 1.973116 3.402138 3.605691 4.281145 3.081168 5.146508 9.002739 4.867878 1.576332 6.339115 6.480678 2.971433 3.371610 7.159435 2.066303 4.250392 4.137708 8.638272 9.380641 0.969500 0.000000 2.101903 2.369473 2.966409 3.107820 0.965650 4.564224 1.699045 5.485728 6.577059 5.778880 2.926617 3.572167 5.290550 5.451158 3.578766 5.162525 5.737114 5.059106 4.931351 5.480220 5.107288 4.286441 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:.0869,-.5363,-.367;.9879,-1.5371,-.7235;.2149,-.2182,1.0093;.2417,.6118,-1.125;-1.3047,-1.0926,-.5879;1.7791,.4512,1.479;-2.11,-.7661,.0509;-5.4708,1.5446,-.5642;2.7002,3.1525,-.9308;4.3651,-1.8067,.2245;-3.1441,-.401,.852;-2.961,-.0643,1.7354;2.6884,.7558,1.2592;2.5809,1.5201,.5714;-3.9561,.0396,.4962;3.1688,-.0413,.8115;2.1669,2.4976,-.4682;1.4948,2.1424,-1.0694;-5.36,.7145,-.0885;-6.2284,.3003,-.0374;3.6529,-1.1957,.0071;2.9322,-1.683,-.4207;-1.3264,-2.0447,-.7479; 1.4087321 0.3778241 0.3425334 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. 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= 1.78D-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 -7.47096637e-01 5.48303249e-01 -6.30328697e-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 0.003547708 -0.004479839 -0.001848107 -0.006715795 -0.003225115 0.002758496 -0.001858826 0.004180630 -0.004710237 0.002196655 0.006620141 0.005334281 0.000799274 -0.001827630 -0.001181659 -0.000327912 0.000512671 -0.000640720 -0.003155626 -0.000777306 0.000591476 -0.000235215 -0.001485660 0.003596905 -0.000789480 0.002475679 0.002100717 -0.003252098 -0.001120127 0.000056028 0.002197869 0.000498551 0.000036969 0.000376646 0.002218074 -0.000720000 0.000435106 0.000028387 -0.000082247 -0.001251781 -0.001051041 -0.001718586 -0.000412434 0.000522081 -0.000549619 0.001002398 0.001617143 -0.000604363 -0.000668466 -0.000084473 -0.001254846 0.003402549 -0.002405885 0.000823012 -0.001691515 0.000964174 -0.001278735 0.003697806 -0.000627991 -0.001136199 0.000210289 0.001379247 -0.000103145 0.003594194 -0.003713848 0.000250553 -0.001101346 -0.000217862 0.000280024 0.006715795 0.002305681 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.901980286824 -783.901980421127 -0.000000134304 -783.901980420412 0.000000000715 -783.901980423259 -0.000000002846 -783.901980423288 -0.000000000029 -783.901980423 5 7.815343590848e+02 -3.167458351830e+03 9.416521484898e+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) PT15054.100S Wed Jun 28 10:17:47 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 0.973233 -0.393323 -0.408089 -0.393710 -0.734506 0.370642 0.613555 0.310569 0.322736 0.321920 -0.682300 0.306291 -0.620132 0.532764 0.491526 0.496901 -0.589162 0.317207 -0.604436 0.314684 -0.580849 0.330569 0.303910 1.00000 -24.79598 -24.79154 -24.78552 -19.34096 -19.32457 -19.29499 -19.29322 -19.28907 -19.27986 -7.01539 -1.35164 -1.30861 -1.30415 -1.24698 -1.22152 -1.18402 -1.17970 -1.17928 -1.16413 -0.75119 -0.74875 -0.74471 -0.73533 -0.70868 -0.70728 -0.70636 -0.68983 -0.67930 -0.65411 -0.64587 -0.60324 -0.59165 -0.56909 -0.56448 -0.55679 -0.55354 -0.54458 -0.54004 -0.53378 -0.52729 -0.51489 -0.50843 -0.48979 -0.48827 -0.48706 -0.47156 -0.13577 -0.12018 -0.10514 -0.09505 -0.08422 -0.05973 -0.04823 -0.03690 -0.02409 -0.01760 -0.00559 -0.00084 0.00540 0.00993 0.01086 0.01564 0.02696 0.03671 0.03947 0.05136 0.05365 0.05903 0.05989 0.06943 0.07291 0.07493 0.08610 0.08828 0.09775 0.10065 0.10756 0.11783 0.12354 0.12596 0.13467 0.14240 0.14838 0.15702 0.16213 0.16376 0.18007 0.18651 0.19281 0.20423 0.20757 0.22638 0.23302 0.23607 0.24575 0.25601 0.27834 0.30348 0.32064 0.33663 0.35307 0.35553 0.36512 0.37034 0.37581 0.37990 0.39022 0.39721 0.40918 0.41629 0.42588 0.43623 0.44303 0.44887 0.47055 0.47672 0.48587 0.50358 0.52884 0.62834 0.76287 0.76584 0.78224 0.80140 0.81646 0.81852 0.83107 0.83715 0.84536 0.86136 0.86456 0.87285 0.88355 0.89017 0.90227 0.90864 0.91423 0.93579 0.95534 1.00868 1.05645 1.08317 1.11370 1.12124 1.13174 1.13644 1.14388 1.16116 1.17883 1.18547 1.20280 1.21695 1.23771 1.25040 1.26393 1.26666 1.28009 1.28169 1.28742 1.29888 1.30553 1.32361 1.32657 1.34787 1.35652 1.36736 1.38143 1.39795 1.40356 1.42782 1.44659 1.47461 1.47678 1.49296 1.54636 1.56103 1.58466 1.60990 1.65424 1.70918 1.71952 1.74262 1.79944 1.80837 1.84238 1.85349 1.86514 1.87425 1.89951 1.92347 1.93478 1.96264 2.00973 2.02948 2.08899 2.09656 2.10327 2.11292 2.15538 2.17102 2.19489 2.21155 2.24538 2.26564 2.32068 2.33730 2.34753 2.42646 2.44799 2.50696 2.51124 2.54853 2.58755 2.59246 2.66738 2.70182 2.92191 2.97959 2.98013 2.98561 2.99055 2.99321 3.01626 3.04345 3.07165 3.08064 3.09351 3.12208 3.14052 3.16488 3.18920 3.19939 3.31260 3.44807 3.54289 3.55440 3.56200 3.57955 3.61398 3.62868 3.64854 3.65298 3.66055 3.67185 3.68317 3.69405 3.70088 3.71812 3.73052 3.75094 3.75482 3.76182 3.76893 3.82548 3.84027 3.95223 4.09998 4.11820 4.23600 4.50331 4.51879 4.78934 4.79206 4.79602 4.82073 4.88562 4.94860 5.12774 5.14376 5.20679 5.21895 5.33389 5.47796 5.48056 5.49019 5.52240 5.54190 5.64103 5.74427 6.15940 6.16631 6.25222 6.25540 6.31920 6.35679 6.42282 6.45942 6.48342 14.39580 49.69794 49.70717 49.73437 49.73949 49.74547 49.77832 66.68357 66.69266 66.70692 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 1.063116 -0.464924 -0.438978 -0.363831 -0.750588 0.335061 0.608779 0.316823 0.336739 0.339219 -0.725399 0.310738 -0.512794 0.491665 0.505883 0.481616 -0.619417 0.331506 -0.627206 0.313903 -0.619309 0.338063 0.349334 1.00000 -9.18366468e-01 2.58874080e-01 8.46597767e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3343 0.6580 0.2152 2.4347 26.1619 -36.6734 -55.2733 -5.2757 0.1529 -4.3369 48.0901 -14.7451 -33.3450 -5.2757 0.1529 -4.3369 -213.9601 14.2991 7.0985 32.5967 25.6517 -9.5590 -5.7485 7.1944 -26.0648 -11.2017 -136.2388 -387.4368 -242.5746 -384.8479 120.9092 36.4762 -50.1473 -33.9910 -9.7481 -254.3029 -463.0972 -113.2935 -88.9735 -14.4421 6.3715 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9019804 7.024E-9 3.969E-6 34.4062428,-15.3805325,-19.0257103,-8.3678436,-2.8375581,7.9447266 C01 [X(B1F3H13O6)] 0.9547005 0.0391448 -0.0677843 0.000006192 -0.000008352 -0.000000267 0.000000463 -0.000002654 0.000001766 -0.000003185 0.000007404 -0.000005473 -0.000001466 0.000004800 0.000002709 -0.000000840 0.000001555 0.000002479 0.000007624 -0.000001797 -0.000000485 -0.000005826 -0.000001570 0.000003639 -0.000002095 0.000003388 0.000001867 -0.000002391 0.000001867 -0.000001874 0.000000331 -0.000002251 0.000000842 0.000003242 0.000001965 0.000002179 0.000001948 -0.000000823 -0.000000440 -0.000004208 -0.000011895 -0.000005182 0.000004169 0.000005731 0.000010764 -0.000006637 0.000000147 -0.000003385 0.000002922 0.000003313 -0.000001162 -0.000001423 -0.000000277 -0.000007490 -0.000001150 0.000000673 -0.000002429 0.000008455 -0.000001086 0.000004880 -0.000000436 -0.000000817 -0.000000470 -0.000007023 -0.000000882 -0.000001634 0.000002747 0.000001910 -0.000000879 -0.000001414 -0.000000347 0.000000047 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:-.2632,-.7343,.2449;-1.4019,-1.5363,.2182;-.2919,.2068,-.8158;-.1096,-.0707,1.4502;.9269,-1.6458,.0254;-1.6161,1.3716,-.7454;1.7944,-1.2644,-.4893;5.6476,-.3887,.694;-1.7956,2.7761,2.7112;-4.7212,-.5138,-.3413;2.894,-.8297,-1.1576;2.8139,-.0884,-1.7668;-2.412,1.7478,-.3059;-2.1081,2.0539,.6336;3.792,-.8147,-.741;-3.0914,.9759,-.2104;-1.4543,2.3046,1.9441;-.9061,1.561,2.2371;5.3215,-.8486,-.0869;6.0473,-1.3868,-.4213;-3.8728,-.2652,.041;-3.312,-1.0526,.1155;.6914,-2.5367,-.2631; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF69 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:-.2632,-.7343,.2449;-1.4019,-1.5363,.2182;-.2919,.2068,-.8158;-.1096,-.0707,1.4502;.9269,-1.6458,.0254;-1.6161,1.3716,-.7454;1.7944,-1.2644,-.4893;5.6476,-.3887,.694;-1.7956,2.7761,2.7112;-4.7212,-.5138,-.3413;2.894,-.8297,-1.1576;2.8139,-.0884,-1.7668;-2.412,1.7478,-.3059;-2.1081,2.0539,.6336;3.792,-.8147,-.741;-3.0914,.9759,-.2104;-1.4543,2.3046,1.9442;-.9061,1.561,2.2371;5.3215,-.8486,-.0869;6.0473,-1.3868,-.4213;-3.8728,-.2652,.041;-3.312,-1.0526,.1155;.6914,-2.5367,-.2631; Optimization basicity/ CONF69 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/CONF69/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.393 1.4184 1.3845 1.515 1.765 1.0784 0.9657 0.9839 1.3581 0.9631 0.9629 0.9632 0.9629 0.9901 1.0338 1.0327 1.4859 1.6638 1.488 0.9692 0.9634 0.9695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.556 112.5397 107.0363 109.5876 107.8623 109.1124 115.0385 119.2304 114.0069 112.3266 151.2885 119.3665 122.1537 109.2655 106.3398 106.7259 109.3027 128.9978 109.5928 112.7088 128.335 107.0412 124.5722 127.6406 109.2926 112.7447 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 1 18 1 9 1 18 1 -1 -1 -1 -1 -2 -2 -2 -2 182.1132 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.1243 182.4664 170.3634 180.2675 177.1918 178.8028 176.9603 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 63.297 -61.3123 -179.9852 148.1799 11.6477 29.1946 -107.3377 -89.7816 133.6861 1.3924 -23.481 120.7791 113.412 -102.3279 59.2648 -57.3372 -61.1653 115.6281 86.8593 -96.3473 172.5141 -43.9719 -75.5321 67.9819 -113.1793 27.4509 135.1423 -84.2276 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00043 0.00084 0.00092 0.00115 0.00129 0.00160 0.00198 0.00341 0.00449 0.00474 0.00919 0.01159 0.01230 0.01479 0.01730 0.01967 0.02012 0.02307 0.02497 0.02829 0.03018 0.03167 0.03218 0.03508 0.03737 0.03967 0.04268 0.04451 0.04866 0.05079 0.06506 0.07439 0.07965 0.08834 0.09110 0.09644 0.09744 0.10376 0.10418 0.10663 0.13070 0.15548 0.18047 0.25643 0.28579 0.29432 0.30045 0.33044 0.36020 0.39882 0.40567 0.44583 0.44871 0.50964 0.51110 0.52719 0.53478 0.53760 0.53826 0.53885 0.53966 0.83768 Angle between quadratic step and forces= 77.61 degrees. 1 2 0.00091292 0.00000037 0.00000022 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 2.63244 2.68033 2.61628 2.86288 3.33531 2.03797 1.82481 1.85931 2.56641 1.82001 1.81962 1.82025 1.81963 1.87100 1.95365 1.95154 2.80794 3.14415 2.81193 1.83148 1.82065 1.83209 1.92957 1.96419 1.86814 1.91266 1.88255 1.90437 2.00780 2.08096 1.98980 1.96047 2.64048 2.08334 2.13198 1.90704 1.85598 1.86272 1.90769 2.25144 1.91276 1.96714 2.23987 1.86822 2.17420 2.22775 1.90751 1.96777 3.17847 2.95178 3.18464 2.97340 3.14626 3.09258 3.12070 3.08854 1.10474 -1.07010 -3.14134 2.58623 0.20329 0.50954 -1.87340 -1.56699 2.33326 0.02430 -0.40982 2.10799 1.97941 -1.78596 1.03437 -1.00072 -1.06754 2.01809 1.51598 -1.68158 3.01094 -0.76745 -1.31828 1.18651 -1.97535 0.47911 2.35868 -1.47005 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 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 -0.00001 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 -0.00004 0.00005 -0.00001 0.00000 -0.00072 -0.00019 0.00001 0.00004 0.00036 -0.00000 0.00001 -0.00000 -0.00001 -0.00004 0.00008 -0.00010 -0.00025 0.00033 0.00029 -0.00000 -0.00000 -0.00001 -0.00003 0.00007 -0.00003 -0.00003 0.00006 -0.00004 -0.00022 -0.00006 -0.00004 -0.00008 0.00039 0.00036 0.00024 0.00002 0.00004 0.00005 0.00006 -0.00020 -0.00001 -0.00010 -0.00007 0.00002 0.00008 0.00019 -0.00002 -0.00012 0.00007 0.00005 -0.00006 -0.00008 -0.00002 -0.00004 -0.00006 -0.00003 0.00021 0.00016 0.00019 0.00131 0.00156 0.00133 0.00158 0.00135 0.00161 -0.00049 -0.00094 0.00021 -0.00116 -0.00002 0.00030 0.00018 -0.00186 -0.00092 -0.00075 0.00019 0.00072 0.00014 0.00085 0.00026 -0.00019 -0.00014 -0.00026 -0.00021 -0.00004 0.00005 -0.00001 0.00000 -0.00072 -0.00019 0.00001 0.00004 0.00036 -0.00000 0.00001 -0.00000 -0.00001 -0.00004 0.00008 -0.00010 -0.00025 0.00033 0.00029 -0.00000 -0.00000 -0.00001 -0.00003 0.00007 -0.00003 -0.00003 0.00006 -0.00004 -0.00022 -0.00006 -0.00004 -0.00008 0.00039 0.00036 0.00024 0.00002 0.00004 0.00005 0.00006 -0.00020 -0.00001 -0.00010 -0.00007 0.00002 0.00008 0.00019 -0.00002 -0.00012 0.00007 0.00005 -0.00006 -0.00008 -0.00002 -0.00004 -0.00006 -0.00003 0.00021 0.00016 0.00019 0.00131 0.00156 0.00133 0.00158 0.00135 0.00161 -0.00049 -0.00094 0.00021 -0.00116 -0.00002 0.00030 0.00018 -0.00186 -0.00092 -0.00075 0.00019 0.00072 0.00014 0.00085 0.00026 -0.00019 -0.00014 -0.00026 -0.00021 2.63240 2.68039 2.61628 2.86288 3.33459 2.03778 1.82482 1.85934 2.56677 1.82001 1.81963 1.82025 1.81963 1.87096 1.95373 1.95144 2.80769 3.14449 2.81222 1.83147 1.82065 1.83208 1.92954 1.96426 1.86810 1.91263 1.88261 1.90433 2.00758 2.08091 1.98976 1.96039 2.64087 2.08370 2.13223 1.90706 1.85602 1.86277 1.90775 2.25124 1.91275 1.96704 2.23980 1.86824 2.17428 2.22794 1.90749 1.96765 3.17854 2.95183 3.18458 2.97333 3.14624 3.09254 3.12064 3.08851 1.10495 -1.06994 -3.14115 2.58754 0.20485 0.51087 -1.87181 -1.56563 2.33487 0.02381 -0.41076 2.10820 1.97825 -1.78598 1.03466 -1.00054 -1.06939 2.01717 1.51523 -1.68139 3.01166 -0.76732 -1.31744 1.18677 -1.97554 0.47897 2.35842 -1.47025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.003549 0.000913 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.183546e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 660.3898054660 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) -0.0199416341 0.000000 1.393027 0.000000 1.418372 2.310805 0.000000 1.384478 2.309951 2.290244 0.000000 1.514970 2.339286 2.371733 2.363348 0.000000 2.691822 3.070852 1.764972 3.028239 4.020586 0.000000 2.248075 3.284967 2.573678 2.968533 1.078446 4.318052 0.000000 5.937835 7.158062 6.157211 5.815339 4.930721 7.611254 4.124736 0.000000 4.555645 4.996691 4.615428 3.540703 5.846212 3.735366 6.281469 8.335779 0.000000 4.501848 3.518064 4.512614 4.967176 5.772097 3.655099 6.560451 10.421107 5.357292 0.000000 3.455951 4.565764 3.367626 4.049486 2.436120 5.035510 1.358088 3.347407 7.068327 7.665346 0.000000 3.732643 4.879485 3.261498 4.347032 3.032847 4.774897 2.013501 3.765058 7.036000 7.680575 0.962909 0.000000 3.328907 3.475650 2.670073 3.419321 4.772193 0.983903 5.176936 8.397669 3.246655 3.232399 5.960031 5.728479 0.000000 3.365847 3.682484 2.968346 3.028952 4.823733 1.615300 5.244200 8.131446 2.221668 3.790988 6.045192 5.880266 1.033825 0.000000 4.174107 5.330801 4.210399 4.536293 3.080114 5.833320 2.062979 2.384051 7.485503 8.527961 0.990090 1.592667 6.726465 6.702979 0.000000 3.336366 3.057716 2.965738 3.569894 4.803720 1.618456 5.382251 8.891018 3.668173 2.211930 6.323188 6.199051 1.032711 1.685564 7.132323 0.000000 3.679839 4.211202 3.656397 2.773811 4.995696 2.851361 5.404952 7.697598 0.962901 4.882562 6.192903 6.141263 2.508026 1.485897 6.668121 3.014550 0.000000 3.106570 3.730303 3.395814 1.978876 4.305222 3.071700 4.765407 7.009498 1.578720 5.050562 5.628510 5.708812 2.961392 2.063754 6.048603 3.332897 0.969176 0.000000 5.595669 6.765317 5.758056 5.697782 4.467726 7.313882 3.574183 0.963107 8.462859 10.051524 2.653229 3.112599 8.160622 8.008894 1.663815 8.609379 7.744593 7.070353 0.000000 6.378989 7.478064 6.548315 6.568271 5.146382 8.151140 4.255154 1.549085 9.415524 10.804163 3.285719 3.735141 9.022089 8.914113 2.348560 9.441570 8.688784 8.006620 0.963447 0.000000 3.645679 2.784329 3.712137 4.023067 4.994297 2.896584 5.779031 9.543515 4.549097 0.963233 6.895242 6.929018 2.511253 2.973776 7.724184 1.488008 4.009355 4.118144 9.213652 9.993986 0.000000 3.068135 1.973116 3.402138 3.605691 4.281145 3.081168 5.146508 9.002739 4.867878 1.576332 6.339115 6.480678 2.971433 3.371610 7.159435 2.066303 4.250392 4.137708 8.638272 9.380641 0.969500 0.000000 2.101903 2.369473 2.966409 3.107820 0.965650 4.564224 1.699045 5.485728 6.577059 5.778880 2.926617 3.572167 5.290550 5.451158 3.578766 5.162525 5.737114 5.059106 4.931351 5.480220 5.107288 4.286441 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:.0869,-.5363,-.367;.9879,-1.5371,-.7235;.2149,-.2182,1.0093;.2417,.6118,-1.125;-1.3047,-1.0926,-.5879;1.7791,.4512,1.479;-2.11,-.7661,.0509;-5.4708,1.5446,-.5642;2.7002,3.1525,-.9308;4.3651,-1.8067,.2245;-3.1441,-.401,.852;-2.961,-.0643,1.7354;2.6884,.7558,1.2592;2.5809,1.5201,.5714;-3.9561,.0396,.4962;3.1688,-.0413,.8115;2.1669,2.4976,-.4682;1.4948,2.1424,-1.0694;-5.36,.7145,-.0885;-6.2284,.3003,-.0374;3.6529,-1.1957,.0071;2.9322,-1.683,-.4207;-1.3264,-2.0447,-.7479; 1.4087321 0.3778241 0.3425334 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= 1.78D-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 -783.901980423299 -783.901980423 1 7.815343889677e+02 -3.167458342381e+03 9.416521091578e+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= 2.77D+01 1.14D+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= 1.91D+00 1.81D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.61D-02 1.32D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.08D-05 1.13D-03. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 7.52D-08 2.84D-05. 45 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 7.11D-11 8.90D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 6.14D-14 3.43D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 393 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.684 -2.580 62.150 -0.264 -0.494 55.437 75.468 -2.052 73.841 0.023 -0.464 68.630 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2938.800S Wed Jun 28 10:24:42 2023 -24.79598 -24.79154 -24.78552 -19.34096 -19.32457 -19.29499 -19.29323 -19.28907 -19.27986 -7.01539 -1.35164 -1.30861 -1.30415 -1.24698 -1.22152 -1.18402 -1.17970 -1.17928 -1.16413 -0.75119 -0.74875 -0.74472 -0.73533 -0.70869 -0.70728 -0.70636 -0.68983 -0.67930 -0.65411 -0.64587 -0.60324 -0.59165 -0.56909 -0.56448 -0.55679 -0.55355 -0.54458 -0.54004 -0.53378 -0.52729 -0.51489 -0.50843 -0.48979 -0.48827 -0.48706 -0.47156 -0.13577 -0.12018 -0.10514 -0.09505 -0.08422 -0.05973 -0.04823 -0.03690 -0.02409 -0.01760 -0.00559 -0.00084 0.00540 0.00993 0.01086 0.01564 0.02696 0.03671 0.03947 0.05136 0.05365 0.05903 0.05989 0.06943 0.07291 0.07493 0.08610 0.08828 0.09775 0.10065 0.10756 0.11783 0.12354 0.12596 0.13467 0.14240 0.14838 0.15702 0.16213 0.16376 0.18007 0.18651 0.19281 0.20423 0.20757 0.22638 0.23302 0.23607 0.24575 0.25601 0.27834 0.30348 0.32064 0.33663 0.35307 0.35553 0.36512 0.37034 0.37581 0.37990 0.39022 0.39721 0.40918 0.41629 0.42588 0.43623 0.44303 0.44887 0.47055 0.47672 0.48587 0.50358 0.52884 0.62834 0.76287 0.76584 0.78224 0.80140 0.81646 0.81852 0.83107 0.83715 0.84536 0.86136 0.86456 0.87285 0.88355 0.89017 0.90227 0.90864 0.91423 0.93579 0.95534 1.00868 1.05645 1.08317 1.11370 1.12124 1.13174 1.13644 1.14388 1.16116 1.17883 1.18547 1.20280 1.21695 1.23771 1.25040 1.26393 1.26666 1.28009 1.28169 1.28742 1.29888 1.30553 1.32361 1.32657 1.34787 1.35652 1.36736 1.38143 1.39795 1.40356 1.42781 1.44659 1.47461 1.47678 1.49296 1.54636 1.56103 1.58466 1.60990 1.65424 1.70918 1.71952 1.74262 1.79944 1.80837 1.84238 1.85349 1.86514 1.87425 1.89951 1.92347 1.93478 1.96264 2.00973 2.02948 2.08899 2.09656 2.10327 2.11292 2.15538 2.17102 2.19489 2.21155 2.24538 2.26564 2.32068 2.33730 2.34753 2.42646 2.44799 2.50696 2.51124 2.54853 2.58755 2.59246 2.66738 2.70182 2.92191 2.97959 2.98013 2.98561 2.99055 2.99321 3.01626 3.04345 3.07165 3.08063 3.09351 3.12207 3.14052 3.16488 3.18920 3.19939 3.31260 3.44807 3.54289 3.55440 3.56200 3.57955 3.61398 3.62868 3.64854 3.65298 3.66055 3.67185 3.68317 3.69405 3.70088 3.71812 3.73052 3.75094 3.75482 3.76182 3.76893 3.82548 3.84027 3.95223 4.09998 4.11820 4.23600 4.50331 4.51879 4.78934 4.79206 4.79602 4.82073 4.88562 4.94860 5.12774 5.14376 5.20679 5.21895 5.33389 5.47796 5.48056 5.49019 5.52240 5.54190 5.64102 5.74427 6.15940 6.16631 6.25222 6.25540 6.31920 6.35679 6.42282 6.45942 6.48342 14.39580 49.69794 49.70717 49.73437 49.73949 49.74547 49.77831 66.68357 66.69266 66.70692 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 1.063116 -0.464923 -0.438979 -0.363831 -0.750589 0.335061 0.608780 0.316823 0.336740 0.339219 -0.725399 0.310738 -0.512795 0.491666 0.505883 0.481616 -0.619418 0.331507 -0.627206 0.313903 -0.619309 0.338063 0.349334 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 1.063116 -0.464923 -0.438979 -0.363831 0.207525 0.091222 0.795548 0.048828 0.003520 0.057973 1.00000 -9.18366516e-01 2.58873739e-01 8.46578772e-02 7.06840698e+01 -2.58042212e+00 6.21498980e+01 -2.63624189e-01 -4.94227224e-01 5.54368791e+01 -4.0753 -2.7020 -0.0009 -0.0008 0.0005 3.0269 9.2242 18.2014 31.5115 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 -783.9019804 6.292E-9 3.978E-6 0.1723315 0.1922838 -783.7096966 -783.7087524 -783.7815115 34.4062472,-15.3805384,-19.0257088,-8.3678275,-2.8375547,7.9447303 C01 [X(B1F3H13O6)] 0.9547004 0.0391436 -0.0677827 2.0828495 -0.1092153 -0.0876192 -0.2663164 1.8923662 0.1511919 -0.0471675 0.0695347 1.7730488 -1.0879067 -0.1858248 0.0180133 -0.2105934 -0.6452126 -0.0213853 -0.0069903 -0.0145609 -0.4255524 -0.6631703 0.1577098 0.0221693 0.2470911 -0.8230759 0.2124761 -0.0412247 0.2728332 -0.7095188 -0.5165233 0.0387416 -0.0139893 0.0977756 -0.6885098 -0.3088532 0.0199342 -0.3131129 -0.8935291 -1.4669081 0.1374382 0.3277291 0.0815615 -0.7500425 0.0492116 0.3940151 0.0824567 -0.6066471 0.614523 -0.2348318 -0.0766588 -0.2244117 0.4771446 -0.0039048 -0.1125659 0.0227981 0.3757342 1.4651159 0.3097102 -0.5062456 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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:-.2632,-.7343,.2449;-1.4019,-1.5363,.2182;-.2919,.2068,-.8158;-.1096,-.0707,1.4502;.9269,-1.6458,.0254;-1.6161,1.3716,-.7454;1.7944,-1.2644,-.4893;5.6476,-.3887,.694;-1.7956,2.7761,2.7112;-4.7212,-.5138,-.3413;2.894,-.8297,-1.1576;2.8139,-.0884,-1.7668;-2.412,1.7478,-.3059;-2.1081,2.0539,.6336;3.792,-.8147,-.741;-3.0914,.9759,-.2104;-1.4543,2.3046,1.9441;-.9061,1.561,2.2371;5.3215,-.8486,-.0869;6.0473,-1.3868,-.4213;-3.8728,-.2652,.041;-3.312,-1.0526,.1155;.6914,-2.5367,-.2631; 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:-.2632,-.7343,.2449;-1.4019,-1.5363,.2182;-.2919,.2068,-.8158;-.1096,-.0707,1.4502;.9269,-1.6458,.0254;-1.6161,1.3716,-.7454;1.7944,-1.2644,-.4893;5.6476,-.3887,.694;-1.7956,2.7761,2.7112;-4.7212,-.5138,-.3413;2.894,-.8297,-1.1576;2.8139,-.0884,-1.7668;-2.412,1.7478,-.3059;-2.1081,2.0539,.6336;3.792,-.8147,-.741;-3.0914,.9759,-.2104;-1.4543,2.3046,1.9442;-.9061,1.561,2.2371;5.3215,-.8486,-.0869;6.0473,-1.3868,-.4213;-3.8728,-.2652,.041;-3.312,-1.0526,.1155;.6914,-2.5367,-.2631; 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/ CONF69 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 46 660.3898054660 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) -0.0199416341 0.000000 1.393027 0.000000 1.418372 2.310805 0.000000 1.384478 2.309951 2.290244 0.000000 1.514970 2.339286 2.371733 2.363348 0.000000 2.691822 3.070852 1.764972 3.028239 4.020586 0.000000 2.248075 3.284967 2.573678 2.968533 1.078446 4.318052 0.000000 5.937835 7.158062 6.157211 5.815339 4.930721 7.611254 4.124736 0.000000 4.555645 4.996691 4.615428 3.540703 5.846212 3.735366 6.281469 8.335779 0.000000 4.501848 3.518064 4.512614 4.967176 5.772097 3.655099 6.560451 10.421107 5.357292 0.000000 3.455951 4.565764 3.367626 4.049486 2.436120 5.035510 1.358088 3.347407 7.068327 7.665346 0.000000 3.732643 4.879485 3.261498 4.347032 3.032847 4.774897 2.013501 3.765058 7.036000 7.680575 0.962909 0.000000 3.328907 3.475650 2.670073 3.419321 4.772193 0.983903 5.176936 8.397669 3.246655 3.232399 5.960031 5.728479 0.000000 3.365847 3.682484 2.968346 3.028952 4.823733 1.615300 5.244200 8.131446 2.221668 3.790988 6.045192 5.880266 1.033825 0.000000 4.174107 5.330801 4.210399 4.536293 3.080114 5.833320 2.062979 2.384051 7.485503 8.527961 0.990090 1.592667 6.726465 6.702979 0.000000 3.336366 3.057716 2.965738 3.569894 4.803720 1.618456 5.382251 8.891018 3.668173 2.211930 6.323188 6.199051 1.032711 1.685564 7.132323 0.000000 3.679839 4.211202 3.656397 2.773811 4.995696 2.851361 5.404952 7.697598 0.962901 4.882562 6.192903 6.141263 2.508026 1.485897 6.668121 3.014550 0.000000 3.106570 3.730303 3.395814 1.978876 4.305222 3.071700 4.765407 7.009498 1.578720 5.050562 5.628510 5.708812 2.961392 2.063754 6.048603 3.332897 0.969176 0.000000 5.595669 6.765317 5.758056 5.697782 4.467726 7.313882 3.574183 0.963107 8.462859 10.051524 2.653229 3.112599 8.160622 8.008894 1.663815 8.609379 7.744593 7.070353 0.000000 6.378989 7.478064 6.548315 6.568271 5.146382 8.151140 4.255154 1.549085 9.415524 10.804163 3.285719 3.735141 9.022089 8.914113 2.348560 9.441570 8.688784 8.006620 0.963447 0.000000 3.645679 2.784329 3.712137 4.023067 4.994297 2.896584 5.779031 9.543515 4.549097 0.963233 6.895242 6.929018 2.511253 2.973776 7.724184 1.488008 4.009355 4.118144 9.213652 9.993986 0.000000 3.068135 1.973116 3.402138 3.605691 4.281145 3.081168 5.146508 9.002739 4.867878 1.576332 6.339115 6.480678 2.971433 3.371610 7.159435 2.066303 4.250392 4.137708 8.638272 9.380641 0.969500 0.000000 2.101903 2.369473 2.966409 3.107820 0.965650 4.564224 1.699045 5.485728 6.577059 5.778880 2.926617 3.572167 5.290550 5.451158 3.578766 5.162525 5.737114 5.059106 4.931351 5.480220 5.107288 4.286441 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:.0869,-.5363,-.367;.9879,-1.5371,-.7235;.2149,-.2182,1.0093;.2417,.6118,-1.125;-1.3047,-1.0926,-.5879;1.7791,.4512,1.479;-2.11,-.7661,.0509;-5.4708,1.5446,-.5642;2.7002,3.1525,-.9308;4.3651,-1.8067,.2245;-3.1441,-.401,.852;-2.961,-.0643,1.7354;2.6884,.7558,1.2592;2.5809,1.5201,.5714;-3.9561,.0396,.4962;3.1688,-.0413,.8115;2.1669,2.4976,-.4682;1.4948,2.1424,-1.0694;-5.36,.7145,-.0885;-6.2284,.3003,-.0374;3.6529,-1.1957,.0071;2.9322,-1.683,-.4207;-1.3264,-2.0447,-.7479; 1.4087321 0.3778241 0.3425334 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= 1.78D-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 -783.901980423304 -783.901980423 1 7.815343470607e+02 -3.167458331163e+03 9.416521398472e+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. PT61.400S Wed Jun 28 10:24:52 2023 -24.79598 -24.79154 -24.78552 -19.34096 -19.32457 -19.29499 -19.29322 -19.28907 -19.27986 -7.01539 -1.35164 -1.30861 -1.30415 -1.24698 -1.22152 -1.18402 -1.17970 -1.17928 -1.16413 -0.75119 -0.74875 -0.74471 -0.73533 -0.70868 -0.70728 -0.70636 -0.68983 -0.67930 -0.65411 -0.64587 -0.60324 -0.59165 -0.56909 -0.56448 -0.55679 -0.55354 -0.54458 -0.54004 -0.53378 -0.52729 -0.51489 -0.50843 -0.48978 -0.48827 -0.48706 -0.47156 -0.13577 -0.12018 -0.10514 -0.09505 -0.08422 -0.05973 -0.04823 -0.03690 -0.02409 -0.01760 -0.00559 -0.00084 0.00540 0.00993 0.01086 0.01564 0.02696 0.03671 0.03947 0.05136 0.05365 0.05903 0.05989 0.06943 0.07291 0.07493 0.08610 0.08828 0.09775 0.10065 0.10756 0.11783 0.12354 0.12596 0.13467 0.14240 0.14838 0.15702 0.16213 0.16376 0.18007 0.18651 0.19281 0.20423 0.20757 0.22638 0.23302 0.23607 0.24575 0.25601 0.27834 0.30348 0.32064 0.33663 0.35307 0.35553 0.36512 0.37034 0.37581 0.37990 0.39022 0.39721 0.40918 0.41629 0.42588 0.43623 0.44303 0.44887 0.47055 0.47672 0.48587 0.50358 0.52884 0.62834 0.76287 0.76584 0.78224 0.80140 0.81646 0.81852 0.83107 0.83715 0.84536 0.86136 0.86456 0.87285 0.88355 0.89017 0.90227 0.90864 0.91423 0.93579 0.95534 1.00868 1.05645 1.08317 1.11370 1.12124 1.13174 1.13644 1.14388 1.16116 1.17883 1.18547 1.20280 1.21695 1.23771 1.25040 1.26393 1.26666 1.28009 1.28169 1.28742 1.29888 1.30553 1.32361 1.32657 1.34787 1.35652 1.36736 1.38143 1.39795 1.40356 1.42782 1.44659 1.47461 1.47678 1.49296 1.54636 1.56103 1.58466 1.60990 1.65424 1.70918 1.71952 1.74262 1.79944 1.80837 1.84238 1.85349 1.86514 1.87425 1.89951 1.92347 1.93478 1.96264 2.00973 2.02948 2.08899 2.09656 2.10327 2.11292 2.15538 2.17102 2.19489 2.21155 2.24538 2.26564 2.32068 2.33730 2.34753 2.42646 2.44799 2.50696 2.51124 2.54853 2.58755 2.59246 2.66738 2.70182 2.92191 2.97959 2.98013 2.98561 2.99055 2.99321 3.01626 3.04345 3.07165 3.08064 3.09351 3.12208 3.14052 3.16488 3.18920 3.19939 3.31260 3.44807 3.54289 3.55440 3.56200 3.57955 3.61398 3.62868 3.64854 3.65298 3.66055 3.67185 3.68317 3.69405 3.70088 3.71812 3.73052 3.75094 3.75482 3.76182 3.76893 3.82548 3.84027 3.95223 4.09998 4.11820 4.23600 4.50331 4.51879 4.78934 4.79206 4.79602 4.82073 4.88562 4.94860 5.12774 5.14376 5.20679 5.21895 5.33389 5.47796 5.48056 5.49019 5.52240 5.54190 5.64103 5.74427 6.15940 6.16631 6.25222 6.25540 6.31920 6.35679 6.42282 6.45942 6.48342 14.39580 49.69794 49.70717 49.73437 49.73949 49.74547 49.77832 66.68357 66.69266 66.70692 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 1.063116 -0.464924 -0.438978 -0.363831 -0.750588 0.335061 0.608779 0.316823 0.336739 0.339219 -0.725399 0.310738 -0.512794 0.491665 0.505883 0.481616 -0.619417 0.331506 -0.627206 0.313903 -0.619308 0.338063 0.349334 1.00000 -2.3343 0.6580 0.2152 2.4347 26.1619 -36.6734 -55.2733 -5.2757 0.1529 -4.3369 48.0901 -14.7451 -33.3450 -5.2757 0.1529 -4.3369 -213.9600 14.2991 7.0985 32.5967 25.6517 -9.5590 -5.7485 7.1944 -26.0648 -11.2017 -136.2398 -387.4369 -242.5746 -384.8479 120.9091 36.4762 -50.1473 -33.9910 -9.7481 -254.3030 -463.0972 -113.2936 -88.9735 -14.4421 6.3715 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF69 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9019804 RMSD=8.486e-09 Dipole=0.9547002,0.0391456,-0.0677845 Quadrupole=34.4062402,-15.3805307,-19.0257095,-8.3678436,-2.8375559,7.9447247 PG=C01 [X(B1F3H13O6)] 0 -0.2631803563 -0.7343203743 0.244912107 0 -1.4018825147 -1.5362978281 0.2181919421 0 -0.2918896389 0.2068441036 -0.8158255091 0 -0.1096289386 -0.0706746789 1.4502239595 0 0.9268719828 -1.645754822 0.025372523 0 -1.6161031517 1.3715843861 -0.745375105 0 1.7944410089 -1.2643582265 -0.4893182617 0 5.6475525769 -0.3887242849 0.6940003467 0 -1.7955605349 2.7760917494 2.7112295219 0 -4.7212482877 -0.5137616143 -0.3412769546 0 2.8939559432 -0.8297367304 -1.1575797651 0 2.8138745778 -0.0883984884 -1.7668395166 0 -2.4119980528 1.7477683126 -0.305942123 0 -2.1081212739 2.0538758926 0.6336063817 0 3.7920220933 -0.8146875703 -0.7410123714 0 -3.0914416735 0.9759451538 -0.2103551327 0 -1.4542863732 2.3046065953 1.9441495393 0 -0.9061015623 1.5609973453 2.2371340561 0 5.3214748012 -0.8486060589 -0.086869104 0 6.0472902321 -1.3867536269 -0.4212629464 0 -3.8727980574 -0.2652030773 0.0410441144 0 -3.3120193266 -1.0525531546 0.1154514883 0 0.6914183887 -2.536725658 -0.2630949038 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:-.2632,-.7343,.2449;-1.4019,-1.5363,.2182;-.2919,.2068,-.8158;-.1096,-.0707,1.4502;.9269,-1.6458,.0254;-1.6161,1.3716,-.7454;1.7944,-1.2644,-.4893;5.6476,-.3887,.694;-1.7956,2.7761,2.7112;-4.7212,-.5138,-.3413;2.894,-.8297,-1.1576;2.8139,-.0884,-1.7668;-2.412,1.7478,-.3059;-2.1081,2.0539,.6336;3.792,-.8147,-.741;-3.0914,.9759,-.2104;-1.4543,2.3046,1.9442;-.9061,1.561,2.2371;5.3215,-.8486,-.0869;6.0473,-1.3868,-.4213;-3.8728,-.2652,.041;-3.312,-1.0526,.1155;.6914,-2.5367,-.2631; 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/ CONF69 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 46 660.3898054660 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) -0.0199416341 0.000000 1.393027 0.000000 1.418372 2.310805 0.000000 1.384478 2.309951 2.290244 0.000000 1.514970 2.339286 2.371733 2.363348 0.000000 2.691822 3.070852 1.764972 3.028239 4.020586 0.000000 2.248075 3.284967 2.573678 2.968533 1.078446 4.318052 0.000000 5.937835 7.158062 6.157211 5.815339 4.930721 7.611254 4.124736 0.000000 4.555645 4.996691 4.615428 3.540703 5.846212 3.735366 6.281469 8.335779 0.000000 4.501848 3.518064 4.512614 4.967176 5.772097 3.655099 6.560451 10.421107 5.357292 0.000000 3.455951 4.565764 3.367626 4.049486 2.436120 5.035510 1.358088 3.347407 7.068327 7.665346 0.000000 3.732643 4.879485 3.261498 4.347032 3.032847 4.774897 2.013501 3.765058 7.036000 7.680575 0.962909 0.000000 3.328907 3.475650 2.670073 3.419321 4.772193 0.983903 5.176936 8.397669 3.246655 3.232399 5.960031 5.728479 0.000000 3.365847 3.682484 2.968346 3.028952 4.823733 1.615300 5.244200 8.131446 2.221668 3.790988 6.045192 5.880266 1.033825 0.000000 4.174107 5.330801 4.210399 4.536293 3.080114 5.833320 2.062979 2.384051 7.485503 8.527961 0.990090 1.592667 6.726465 6.702979 0.000000 3.336366 3.057716 2.965738 3.569894 4.803720 1.618456 5.382251 8.891018 3.668173 2.211930 6.323188 6.199051 1.032711 1.685564 7.132323 0.000000 3.679839 4.211202 3.656397 2.773811 4.995696 2.851361 5.404952 7.697598 0.962901 4.882562 6.192903 6.141263 2.508026 1.485897 6.668121 3.014550 0.000000 3.106570 3.730303 3.395814 1.978876 4.305222 3.071700 4.765407 7.009498 1.578720 5.050562 5.628510 5.708812 2.961392 2.063754 6.048603 3.332897 0.969176 0.000000 5.595669 6.765317 5.758056 5.697782 4.467726 7.313882 3.574183 0.963107 8.462859 10.051524 2.653229 3.112599 8.160622 8.008894 1.663815 8.609379 7.744593 7.070353 0.000000 6.378989 7.478064 6.548315 6.568271 5.146382 8.151140 4.255154 1.549085 9.415524 10.804163 3.285719 3.735141 9.022089 8.914113 2.348560 9.441570 8.688784 8.006620 0.963447 0.000000 3.645679 2.784329 3.712137 4.023067 4.994297 2.896584 5.779031 9.543515 4.549097 0.963233 6.895242 6.929018 2.511253 2.973776 7.724184 1.488008 4.009355 4.118144 9.213652 9.993986 0.000000 3.068135 1.973116 3.402138 3.605691 4.281145 3.081168 5.146508 9.002739 4.867878 1.576332 6.339115 6.480678 2.971433 3.371610 7.159435 2.066303 4.250392 4.137708 8.638272 9.380641 0.969500 0.000000 2.101903 2.369473 2.966409 3.107820 0.965650 4.564224 1.699045 5.485728 6.577059 5.778880 2.926617 3.572167 5.290550 5.451158 3.578766 5.162525 5.737114 5.059106 4.931351 5.480220 5.107288 4.286441 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:.0869,-.5363,-.367;.9879,-1.5371,-.7235;.2149,-.2182,1.0093;.2417,.6118,-1.125;-1.3047,-1.0926,-.5879;1.7791,.4512,1.479;-2.11,-.7661,.0509;-5.4708,1.5446,-.5642;2.7002,3.1525,-.9308;4.3651,-1.8067,.2245;-3.1441,-.401,.852;-2.961,-.0643,1.7354;2.6884,.7558,1.2592;2.5809,1.5201,.5714;-3.9561,.0396,.4962;3.1688,-.0413,.8115;2.1669,2.4976,-.4682;1.4948,2.1424,-1.0694;-5.36,.7145,-.0885;-6.2284,.3003,-.0374;3.6529,-1.1957,.0071;2.9322,-1.683,-.4207;-1.3264,-2.0447,-.7479; 1.4087321 0.3778241 0.3425334 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= 1.78D-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 -783.901980423304 -783.901980423 1 7.815343470607e+02 -3.167458331163e+03 9.416521398472e+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. PT891.500S Wed Jun 28 10:27:17 2023 -24.79598 -24.79154 -24.78552 -19.34096 -19.32457 -19.29499 -19.29322 -19.28907 -19.27986 -7.01539 -1.35164 -1.30861 -1.30415 -1.24698 -1.22152 -1.18402 -1.17970 -1.17928 -1.16413 -0.75119 -0.74875 -0.74471 -0.73533 -0.70868 -0.70728 -0.70636 -0.68983 -0.67930 -0.65411 -0.64587 -0.60324 -0.59165 -0.56909 -0.56448 -0.55679 -0.55354 -0.54458 -0.54004 -0.53378 -0.52729 -0.51489 -0.50843 -0.48978 -0.48827 -0.48706 -0.47156 -0.13577 -0.12018 -0.10514 -0.09505 -0.08422 -0.05973 -0.04823 -0.03690 -0.02409 -0.01760 -0.00559 -0.00084 0.00540 0.00993 0.01086 0.01564 0.02696 0.03671 0.03947 0.05136 0.05365 0.05903 0.05989 0.06943 0.07291 0.07493 0.08610 0.08828 0.09775 0.10065 0.10756 0.11783 0.12354 0.12596 0.13467 0.14240 0.14838 0.15702 0.16213 0.16376 0.18007 0.18651 0.19281 0.20423 0.20757 0.22638 0.23302 0.23607 0.24575 0.25601 0.27834 0.30348 0.32064 0.33663 0.35307 0.35553 0.36512 0.37034 0.37581 0.37990 0.39022 0.39721 0.40918 0.41629 0.42588 0.43623 0.44303 0.44887 0.47055 0.47672 0.48587 0.50358 0.52884 0.62834 0.76287 0.76584 0.78224 0.80140 0.81646 0.81852 0.83107 0.83715 0.84536 0.86136 0.86456 0.87285 0.88355 0.89017 0.90227 0.90864 0.91423 0.93579 0.95534 1.00868 1.05645 1.08317 1.11370 1.12124 1.13174 1.13644 1.14388 1.16116 1.17883 1.18547 1.20280 1.21695 1.23771 1.25040 1.26393 1.26666 1.28009 1.28169 1.28742 1.29888 1.30553 1.32361 1.32657 1.34787 1.35652 1.36736 1.38143 1.39795 1.40356 1.42782 1.44659 1.47461 1.47678 1.49296 1.54636 1.56103 1.58466 1.60990 1.65424 1.70918 1.71952 1.74262 1.79944 1.80837 1.84238 1.85349 1.86514 1.87425 1.89951 1.92347 1.93478 1.96264 2.00973 2.02948 2.08899 2.09656 2.10327 2.11292 2.15538 2.17102 2.19489 2.21155 2.24538 2.26564 2.32068 2.33730 2.34753 2.42646 2.44799 2.50696 2.51124 2.54853 2.58755 2.59246 2.66738 2.70182 2.92191 2.97959 2.98013 2.98561 2.99055 2.99321 3.01626 3.04345 3.07165 3.08064 3.09351 3.12208 3.14052 3.16488 3.18920 3.19939 3.31260 3.44807 3.54289 3.55440 3.56200 3.57955 3.61398 3.62868 3.64854 3.65298 3.66055 3.67185 3.68317 3.69405 3.70088 3.71812 3.73052 3.75094 3.75482 3.76182 3.76893 3.82548 3.84027 3.95223 4.09998 4.11820 4.23600 4.50331 4.51879 4.78934 4.79206 4.79602 4.82073 4.88562 4.94860 5.12774 5.14376 5.20679 5.21895 5.33389 5.47796 5.48056 5.49019 5.52240 5.54190 5.64103 5.74427 6.15940 6.16631 6.25222 6.25540 6.31920 6.35679 6.42282 6.45942 6.48342 14.39580 49.69794 49.70717 49.73437 49.73949 49.74547 49.77832 66.68357 66.69266 66.70692 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 1.063116 -0.464924 -0.438978 -0.363831 -0.750588 0.335061 0.608779 0.316823 0.336739 0.339219 -0.725399 0.310738 -0.512794 0.491665 0.505883 0.481616 -0.619417 0.331506 -0.627206 0.313903 -0.619308 0.338063 0.349334 1.00000 -2.3343 0.6580 0.2152 2.4347 26.1619 -36.6734 -55.2733 -5.2757 0.1529 -4.3369 48.0901 -14.7451 -33.3450 -5.2757 0.1529 -4.3369 -213.9600 14.2991 7.0985 32.5967 25.6517 -9.5590 -5.7485 7.1944 -26.0648 -11.2017 -136.2398 -387.4369 -242.5746 -384.8479 120.9091 36.4762 -50.1473 -33.9910 -9.7481 -254.3030 -463.0972 -113.2936 -88.9735 -14.4421 6.3715 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF69 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9019804 RMSD=8.486e-09 Dipole=0.9547002,0.0391456,-0.0677845 Quadrupole=34.4062402,-15.3805307,-19.0257095,-8.3678436,-2.8375559,7.9447247 PG=C01 [X(B1F3H13O6)] 0 -0.2631803563 -0.7343203743 0.244912107 0 -1.4018825147 -1.5362978281 0.2181919421 0 -0.2918896389 0.2068441036 -0.8158255091 0 -0.1096289386 -0.0706746789 1.4502239595 0 0.9268719828 -1.645754822 0.025372523 0 -1.6161031517 1.3715843861 -0.745375105 0 1.7944410089 -1.2643582265 -0.4893182617 0 5.6475525769 -0.3887242849 0.6940003467 0 -1.7955605349 2.7760917494 2.7112295219 0 -4.7212482877 -0.5137616143 -0.3412769546 0 2.8939559432 -0.8297367304 -1.1575797651 0 2.8138745778 -0.0883984884 -1.7668395166 0 -2.4119980528 1.7477683126 -0.305942123 0 -2.1081212739 2.0538758926 0.6336063817 0 3.7920220933 -0.8146875703 -0.7410123714 0 -3.0914416735 0.9759451538 -0.2103551327 0 -1.4542863732 2.3046065953 1.9441495393 0 -0.9061015623 1.5609973453 2.2371340561 0 5.3214748012 -0.8486060589 -0.086869104 0 6.0472902321 -1.3867536269 -0.4212629464 0 -3.8727980574 -0.2652030773 0.0410441144 0 -3.3120193266 -1.0525531546 0.1154514883 0 0.6914183887 -2.536725658 -0.2630949038 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:-.2632,-.7343,.2449;-1.4019,-1.5363,.2182;-.2919,.2068,-.8158;-.1096,-.0707,1.4502;.9269,-1.6458,.0254;-1.6161,1.3716,-.7454;1.7944,-1.2644,-.4893;5.6476,-.3887,.694;-1.7956,2.7761,2.7112;-4.7212,-.5138,-.3413;2.894,-.8297,-1.1576;2.8139,-.0884,-1.7668;-2.412,1.7478,-.3059;-2.1081,2.0539,.6336;3.792,-.8147,-.741;-3.0914,.9759,-.2104;-1.4543,2.3046,1.9442;-.9061,1.561,2.2371;5.3215,-.8486,-.0869;6.0473,-1.3868,-.4213;-3.8728,-.2652,.041;-3.312,-1.0526,.1155;.6914,-2.5367,-.2631; 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/ CONF69 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 46 660.3898054660 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) -0.0199416341 0.000000 1.393027 0.000000 1.418372 2.310805 0.000000 1.384478 2.309951 2.290244 0.000000 1.514970 2.339286 2.371733 2.363348 0.000000 2.691822 3.070852 1.764972 3.028239 4.020586 0.000000 2.248075 3.284967 2.573678 2.968533 1.078446 4.318052 0.000000 5.937835 7.158062 6.157211 5.815339 4.930721 7.611254 4.124736 0.000000 4.555645 4.996691 4.615428 3.540703 5.846212 3.735366 6.281469 8.335779 0.000000 4.501848 3.518064 4.512614 4.967176 5.772097 3.655099 6.560451 10.421107 5.357292 0.000000 3.455951 4.565764 3.367626 4.049486 2.436120 5.035510 1.358088 3.347407 7.068327 7.665346 0.000000 3.732643 4.879485 3.261498 4.347032 3.032847 4.774897 2.013501 3.765058 7.036000 7.680575 0.962909 0.000000 3.328907 3.475650 2.670073 3.419321 4.772193 0.983903 5.176936 8.397669 3.246655 3.232399 5.960031 5.728479 0.000000 3.365847 3.682484 2.968346 3.028952 4.823733 1.615300 5.244200 8.131446 2.221668 3.790988 6.045192 5.880266 1.033825 0.000000 4.174107 5.330801 4.210399 4.536293 3.080114 5.833320 2.062979 2.384051 7.485503 8.527961 0.990090 1.592667 6.726465 6.702979 0.000000 3.336366 3.057716 2.965738 3.569894 4.803720 1.618456 5.382251 8.891018 3.668173 2.211930 6.323188 6.199051 1.032711 1.685564 7.132323 0.000000 3.679839 4.211202 3.656397 2.773811 4.995696 2.851361 5.404952 7.697598 0.962901 4.882562 6.192903 6.141263 2.508026 1.485897 6.668121 3.014550 0.000000 3.106570 3.730303 3.395814 1.978876 4.305222 3.071700 4.765407 7.009498 1.578720 5.050562 5.628510 5.708812 2.961392 2.063754 6.048603 3.332897 0.969176 0.000000 5.595669 6.765317 5.758056 5.697782 4.467726 7.313882 3.574183 0.963107 8.462859 10.051524 2.653229 3.112599 8.160622 8.008894 1.663815 8.609379 7.744593 7.070353 0.000000 6.378989 7.478064 6.548315 6.568271 5.146382 8.151140 4.255154 1.549085 9.415524 10.804163 3.285719 3.735141 9.022089 8.914113 2.348560 9.441570 8.688784 8.006620 0.963447 0.000000 3.645679 2.784329 3.712137 4.023067 4.994297 2.896584 5.779031 9.543515 4.549097 0.963233 6.895242 6.929018 2.511253 2.973776 7.724184 1.488008 4.009355 4.118144 9.213652 9.993986 0.000000 3.068135 1.973116 3.402138 3.605691 4.281145 3.081168 5.146508 9.002739 4.867878 1.576332 6.339115 6.480678 2.971433 3.371610 7.159435 2.066303 4.250392 4.137708 8.638272 9.380641 0.969500 0.000000 2.101903 2.369473 2.966409 3.107820 0.965650 4.564224 1.699045 5.485728 6.577059 5.778880 2.926617 3.572167 5.290550 5.451158 3.578766 5.162525 5.737114 5.059106 4.931351 5.480220 5.107288 4.286441 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:.0869,-.5363,-.367;.9879,-1.5371,-.7235;.2149,-.2182,1.0093;.2417,.6118,-1.125;-1.3047,-1.0926,-.5879;1.7791,.4512,1.479;-2.11,-.7661,.0509;-5.4708,1.5446,-.5642;2.7002,3.1525,-.9308;4.3651,-1.8067,.2245;-3.1441,-.401,.852;-2.961,-.0643,1.7354;2.6884,.7558,1.2592;2.5809,1.5201,.5714;-3.9561,.0396,.4962;3.1688,-.0413,.8115;2.1669,2.4976,-.4682;1.4948,2.1424,-1.0694;-5.36,.7145,-.0885;-6.2284,.3003,-.0374;3.6529,-1.1957,.0071;2.9322,-1.683,-.4207;-1.3264,-2.0447,-.7479; 1.4087321 0.3778241 0.3425334 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= 5.42D-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 -783.907469926637 -783.943731582879 -0.036261656243 -783.943902576036 -0.000170993157 -783.944134469602 -0.000231893565 -783.944145716484 -0.000011246882 -783.944146644671 -0.000000928187 -783.944146689423 -0.000000044752 -783.944146697182 -0.000000007759 -783.944146697258 -0.000000000076 -783.944146697 9 7.814113087095e+02 -3.167592908545e+03 9.418675893065e+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. PT936.300S Wed Jun 28 10:29:26 2023 -24.79323 -24.78868 -24.78317 -19.33987 -19.32281 -19.29391 -19.29245 -19.28905 -19.27928 -7.00421 -1.34683 -1.30447 -1.30035 -1.24481 -1.21923 -1.18208 -1.17861 -1.17744 -1.16274 -0.74818 -0.74611 -0.74270 -0.73275 -0.70647 -0.70586 -0.70479 -0.68824 -0.67562 -0.65053 -0.64217 -0.60227 -0.59043 -0.56741 -0.56271 -0.55522 -0.55230 -0.54427 -0.53896 -0.53265 -0.52623 -0.51374 -0.50793 -0.48969 -0.48909 -0.48725 -0.47214 -0.13585 -0.12017 -0.10515 -0.09550 -0.08464 -0.06055 -0.04913 -0.03804 -0.02552 -0.01861 -0.00686 -0.00390 0.00447 0.00780 0.00959 0.01396 0.02640 0.03397 0.03500 0.04828 0.04992 0.05477 0.05874 0.06738 0.06989 0.07305 0.08241 0.08512 0.09162 0.09441 0.10014 0.11312 0.11400 0.12258 0.12874 0.13478 0.14184 0.15063 0.15640 0.15852 0.17598 0.17888 0.18535 0.19516 0.20247 0.21220 0.22106 0.22375 0.23274 0.24776 0.25586 0.26773 0.29167 0.30360 0.30999 0.31947 0.33791 0.34492 0.35229 0.35871 0.36180 0.36473 0.37281 0.37463 0.38233 0.38967 0.39619 0.40248 0.40564 0.41340 0.44147 0.44473 0.45997 0.47214 0.48130 0.49488 0.49879 0.51145 0.51491 0.53377 0.54516 0.55394 0.56554 0.57781 0.58381 0.59552 0.61320 0.61823 0.63138 0.65454 0.66789 0.67528 0.68010 0.68259 0.69159 0.71776 0.72634 0.73577 0.74125 0.75022 0.76879 0.78524 0.79754 0.80927 0.81300 0.82707 0.83848 0.84813 0.85303 0.86557 0.88216 0.89987 0.90446 0.91172 0.91691 0.92454 0.92858 0.93653 0.95357 0.96882 0.97781 0.98670 0.99552 0.99723 1.00637 1.01140 1.02257 1.02588 1.04452 1.05091 1.05961 1.06586 1.07069 1.08153 1.09052 1.10112 1.11728 1.12376 1.13181 1.14318 1.14625 1.16011 1.16800 1.18365 1.19537 1.20181 1.21009 1.21810 1.21989 1.23268 1.24351 1.24958 1.25771 1.27128 1.27645 1.29079 1.29719 1.30566 1.33381 1.34422 1.34826 1.35833 1.37374 1.38793 1.39724 1.40045 1.42134 1.42274 1.43374 1.45362 1.47086 1.47674 1.48327 1.50529 1.51916 1.52460 1.54113 1.55311 1.56150 1.60660 1.61682 1.62247 1.63862 1.66135 1.67444 1.68989 1.70795 1.77677 1.78858 1.82559 1.85191 1.86788 1.89109 1.91745 1.96368 2.03150 2.05009 2.09086 2.10556 2.10992 2.13820 2.14904 2.18972 2.19575 2.35188 2.41878 2.43959 2.46543 2.52153 2.55309 2.57600 2.59183 2.60014 2.61705 2.62474 2.65416 2.66384 2.69351 2.71299 2.75457 2.79960 2.81410 2.85511 2.90474 2.90725 2.92371 2.98827 3.00392 3.01506 3.04034 3.04622 3.10641 3.12249 3.12846 3.13708 3.13948 3.16098 3.17983 3.19724 3.20165 3.21510 3.23196 3.23855 3.24735 3.25613 3.27801 3.28341 3.29041 3.30226 3.32024 3.34792 3.36350 3.38163 3.39997 3.41370 3.47469 3.55507 3.62120 3.62702 3.65149 3.66592 3.67697 3.78204 3.80611 3.81324 3.82195 3.85081 3.87313 3.89709 3.90169 3.92052 3.93335 3.96497 3.98476 4.03992 4.05845 4.10845 4.13507 4.14893 4.15793 4.16536 4.20712 4.20987 4.39315 4.41920 4.44288 4.46194 4.48866 4.49770 4.51994 4.52542 4.53352 4.57434 4.58031 4.60353 4.61393 4.61809 4.63645 4.63979 4.64506 4.66309 4.69420 4.73772 4.74544 4.76819 4.78332 4.82509 4.83702 4.83918 4.84602 4.86760 4.88945 4.90890 4.91606 4.92578 4.93704 4.96309 4.98213 5.00803 5.01963 5.03431 5.06032 5.06246 5.07333 5.08888 5.09113 5.10580 5.11678 5.12544 5.13476 5.13726 5.14727 5.21275 5.21380 5.23588 5.24617 5.27707 5.29316 5.30933 5.31175 5.32449 5.32725 5.34910 5.36593 5.38047 5.41106 5.43652 5.44006 5.44683 5.45050 5.48385 5.49231 5.55926 5.58729 5.61369 5.64529 5.64973 5.66390 5.67660 5.72580 5.73074 5.79463 6.03244 6.25199 6.27734 6.32234 6.40218 6.41291 6.44164 6.50504 6.50897 6.51139 6.51691 6.53190 6.54026 6.54719 6.58006 6.60940 6.62211 6.65879 6.67610 6.74022 6.74697 6.77119 6.79316 6.81927 6.85817 6.86793 6.87460 6.88076 6.88720 6.89203 6.91399 6.93614 6.97283 7.01921 7.03697 7.09433 7.21291 7.22185 7.27804 7.31810 7.33456 7.56355 7.88475 7.91096 14.18462 14.19577 14.20099 14.20265 14.22118 14.22372 14.23945 14.24305 14.25102 14.26595 14.28203 14.29261 14.29956 14.31366 14.32224 14.34950 14.35404 14.46877 14.53221 14.53814 14.54166 14.54962 14.60195 14.67312 14.78268 14.80480 14.88624 14.90890 14.91074 14.94918 15.87370 19.19971 19.21124 19.21462 19.22337 19.24637 19.24942 19.26975 19.27811 19.35171 19.36913 19.40772 19.42185 19.47759 19.48324 19.50628 49.80874 49.82785 49.86321 49.87506 49.89607 49.97524 66.84927 66.92785 66.95129 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 1.228874 -0.404512 -0.476333 -0.414976 -0.837833 0.329810 0.642948 0.254373 0.273001 0.278286 -0.651527 0.241426 -0.590701 0.550382 0.476375 0.553215 -0.571315 0.330070 -0.498100 0.253385 -0.583217 0.338498 0.277871 1.00000 -2.2508 0.7036 0.2916 2.3761 25.8417 -36.5840 -54.8001 -4.6701 0.2870 -4.0576 47.6892 -14.7365 -32.9527 -4.6701 0.2870 -4.0576 -206.2103 14.9131 7.4164 32.2766 24.8963 -8.0323 -5.2668 7.0513 -25.2399 -10.3767 -169.0860 -386.5737 -241.0124 -369.7466 116.9527 39.1051 -48.1466 -32.2261 -8.8489 -257.2046 -460.9100 -113.4110 -86.2464 -13.3528 6.8026 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF69 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9441467 RMSD=6.582e-09 Dipole=0.9280737,0.0762956,-0.0824355 Quadrupole=33.8969255,-14.9589243,-18.9380013,-8.6545092,-2.9484207,7.7837287 PG=C01 [X(B1F3H13O6)] 0 -0.2631803563 -0.7343203743 0.244912107 0 -1.4018825147 -1.5362978281 0.2181919421 0 -0.2918896389 0.2068441036 -0.8158255091 0 -0.1096289386 -0.0706746789 1.4502239595 0 0.9268719828 -1.645754822 0.025372523 0 -1.6161031517 1.3715843861 -0.745375105 0 1.7944410089 -1.2643582265 -0.4893182617 0 5.6475525769 -0.3887242849 0.6940003467 0 -1.7955605349 2.7760917494 2.7112295219 0 -4.7212482877 -0.5137616143 -0.3412769546 0 2.8939559432 -0.8297367304 -1.1575797651 0 2.8138745778 -0.0883984884 -1.7668395166 0 -2.4119980528 1.7477683126 -0.305942123 0 -2.1081212739 2.0538758926 0.6336063817 0 3.7920220933 -0.8146875703 -0.7410123714 0 -3.0914416735 0.9759451538 -0.2103551327 0 -1.4542863732 2.3046065953 1.9441495393 0 -0.9061015623 1.5609973453 2.2371340561 0 5.3214748012 -0.8486060589 -0.086869104 0 6.0472902321 -1.3867536269 -0.4212629464 0 -3.8727980574 -0.2652030773 0.0410441144 0 -3.3120193266 -1.0525531546 0.1154514883 0 0.6914183887 -2.536725658 -0.2630949038