Gaussian 16 GINC-CIBELES2-097 LAMSABHI Optimization basicity/ CONF101 water 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 scrf=(smd,Solvent=Water) 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:-.5014,-.0803,.4764;-.308,-1.4052,.1093;.0065,.1441,1.7569;.1917,.772,-.4357;-1.9378,.2066,.4173;-2.7,-.3616,-.5548;1.8796,.8223,-.5739;2.5544,-.2496,2.1766;4.587,3.0905,-.0175;-5.5478,-2.534,-.2621;2.8612,.748,-.5461;3.2827,1.698,-.5973;-3.3396,-.8323,-1.2857;-3.8641,-1.5963,-.8193;3.0971,.3068,.3623;-2.7736,-1.2338,-1.9624;3.8981,3.0222,-.6905;4.3718,3.0839,-1.5293;3.3712,-.3261,1.6675;3.4825,-1.2739,1.5285;-4.602,-2.6574,-.1145;-4.4817,-2.5187,.8325;-2.1458,1.1461,.4945; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141949/Gau-7209.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141949/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF101 water 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 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3884 1.3957 1.4278 1.4659 1.6943 1.3597 0.9653 1.0793 0.9848 0.9655 0.9654 0.9651 1.0406 1.037 1.4632 1.0375 0.9692 1.4722 1.4762 0.9653 0.9644 0.9646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 110.2002 109.455 108.211 108.2707 111.2313 109.4566 123.6038 119.7598 113.4751 110.0639 109.4786 106.4723 109.8399 108.4384 107.9026 107.7007 108.6514 104.5443 108.6358 105.976 104.5685 108.379 109.015 104.7139 107.6893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 11 13 11 5 4 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 22 8 23 20 1 22 8 23 20 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.1241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.9644 181.1444 179.1618 177.5646 179.0223 176.5341 180.7133 178.1538 180.2424 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 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -66.2467 53.904 175.3092 -36.2699 -169.0485 -157.4543 69.767 82.9451 -49.8335 -136.2392 -18.6195 103.014 -13.2119 -121.6564 122.1177 133.7892 -113.2919 16.7654 129.6843 -14.8922 96.4556 103.1176 -145.5346 126.0382 13.2775 -117.5276 129.7117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 634.7557125507 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= 2.93D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 28 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00190 0.00246 0.00332 0.00635 0.01100 0.01342 0.01377 0.02039 0.02442 0.02622 0.02900 0.03040 0.03326 0.03386 0.03807 0.04020 0.04277 0.04525 0.04881 0.05653 0.05809 0.06339 0.06715 0.07590 0.08285 0.10172 0.11071 0.11262 0.12200 0.12455 0.12987 0.13432 0.13805 0.14590 0.15540 0.16015 0.16134 0.16196 0.16335 0.16578 0.17574 0.19849 0.21991 0.25279 0.31628 0.34095 0.39678 0.41076 0.41474 0.42203 0.46000 0.48099 0.50419 0.53513 0.53593 0.54162 0.54359 0.54448 0.55085 0.57072 0.68274 0.76406 -1.12071308e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.64477 2.68922 2.72786 2.73889 3.18597 2.66916 1.82474 2.00748 1.86707 1.84049 1.82778 1.82823 1.94073 1.95186 2.88495 1.94590 1.83351 2.86400 2.85912 1.82791 1.82709 1.82810 1.91498 1.89951 1.90053 1.87135 1.94214 1.93481 2.07843 2.07678 1.97804 1.95856 1.89871 1.83846 1.91412 1.91521 1.90076 1.89084 1.93864 1.83766 1.93916 1.74960 1.84484 1.94607 1.93822 1.83871 1.93390 3.10891 2.94262 3.13088 3.15548 3.00481 3.11233 3.11216 3.16267 3.14472 3.17362 -1.27827 0.79201 2.91508 -0.66361 -3.02363 -2.77657 1.14659 1.42562 -0.93440 -2.16903 -0.15659 1.72857 -0.34050 -2.17222 2.04189 2.21167 -2.02794 0.20867 2.25224 -0.12988 1.79527 1.87801 -2.48002 1.96027 -0.07769 -2.24566 1.99956 0.00003 -0.00003 0.00001 0.00002 0.00000 0.00005 0.00001 -0.00004 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 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 0.00003 0.00006 0.00002 -0.00003 -0.00010 0.00050 -0.00000 -0.00018 0.00006 0.00008 -0.00001 0.00004 -0.00004 -0.00005 0.00010 0.00011 -0.00000 -0.00052 0.00024 -0.00001 -0.00001 0.00005 -0.00004 -0.00003 0.00003 -0.00005 0.00001 0.00007 0.00046 -0.00031 -0.00012 0.00013 -0.00010 -0.00015 0.00010 -0.00008 0.00006 0.00005 -0.00009 0.00002 -0.00007 -0.00001 0.00008 -0.00007 -0.00013 0.00010 0.00021 -0.00018 -0.00004 -0.00013 -0.00004 0.00006 0.00011 -0.00039 -0.00002 -0.00007 -0.00003 -0.00065 -0.00074 -0.00072 -0.00036 -0.00007 -0.00035 -0.00005 -0.00034 -0.00004 0.00052 0.00058 -0.00055 -0.00054 -0.00088 -0.00086 0.00024 0.00019 0.00046 0.00041 0.00008 0.00015 -0.00006 0.00001 -0.00089 -0.00105 -0.00083 -0.00099 0.00003 -0.00011 -0.00004 0.00011 0.00008 0.00028 0.00002 -0.00014 -0.00004 -0.00009 0.00002 -0.00002 0.00005 -0.00001 -0.00015 0.00002 -0.00001 0.00006 -0.00005 0.00001 0.00000 -0.00010 0.00003 0.00001 -0.00005 0.00011 -0.00002 -0.00007 -0.00036 0.00016 -0.00015 -0.00012 0.00009 0.00015 0.00004 -0.00003 0.00001 0.00003 -0.00007 -0.00002 0.00002 -0.00000 -0.00007 -0.00008 0.00002 -0.00007 -0.00019 0.00003 -0.00001 0.00037 0.00008 0.00005 -0.00023 0.00038 -0.00013 -0.00008 -0.00004 0.00004 0.00014 0.00014 -0.00019 0.00000 -0.00018 0.00002 -0.00026 -0.00006 -0.00009 -0.00000 0.00044 0.00035 0.00023 0.00014 0.00069 0.00053 0.00035 0.00019 -0.00032 -0.00042 -0.00011 -0.00021 -0.00023 -0.00001 -0.00018 0.00003 0.00006 -0.00006 -0.00002 0.00008 -0.00001 0.00079 0.00001 -0.00032 0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00006 -0.00005 0.00013 -0.00001 -0.00046 0.00019 0.00000 -0.00000 -0.00004 -0.00001 -0.00002 -0.00002 0.00006 -0.00001 0.00001 0.00011 -0.00015 -0.00027 0.00001 -0.00001 -0.00000 0.00014 -0.00011 0.00007 0.00009 -0.00016 -0.00000 -0.00005 -0.00001 0.00001 -0.00016 -0.00011 0.00003 0.00002 -0.00015 -0.00005 0.00024 0.00005 0.00011 -0.00012 -0.00001 -0.00016 -0.00016 -0.00008 -0.00061 -0.00061 -0.00058 -0.00056 -0.00007 -0.00053 -0.00004 -0.00060 -0.00011 0.00043 0.00058 -0.00011 -0.00019 -0.00065 -0.00073 0.00092 0.00071 0.00081 0.00060 -0.00024 -0.00027 -0.00017 -0.00020 -0.00112 -0.00106 -0.00102 -0.00096 2.64483 2.68916 2.72783 2.73896 3.18596 2.66995 1.82476 2.00716 1.86709 1.84048 1.82779 1.82826 1.94074 1.95180 2.88490 1.94603 1.83350 2.86354 2.85932 1.82791 1.82709 1.82806 1.91497 1.89949 1.90051 1.87141 1.94213 1.93482 2.07853 2.07664 1.97777 1.95857 1.89870 1.83846 1.91426 1.91510 1.90083 1.89092 1.93848 1.83766 1.93912 1.74960 1.84485 1.94591 1.93810 1.83874 1.93392 3.10876 2.94257 3.13112 3.15553 3.00492 3.11220 3.11215 3.16251 3.14456 3.17354 -1.27888 0.79141 2.91450 -0.66417 -3.02370 -2.77710 1.14656 1.42503 -0.93450 -2.16860 -0.15601 1.72846 -0.34069 -2.17287 2.04116 2.21260 -2.02722 0.20948 2.25284 -0.13013 1.79500 1.87784 -2.48022 1.95915 -0.07875 -2.24668 1.99860 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000013 0.001773 0.000525 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.465459e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3996 1.4231 1.4435 1.4494 1.6859 1.4125 0.9656 1.0623 0.988 0.9739 0.9672 0.9675 1.027 1.0329 1.5267 1.0297 0.9702 1.5156 1.513 0.9673 0.9669 0.9674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 109.7205 108.834 108.8922 107.2207 111.2762 110.8565 119.0851 118.9909 113.3332 112.2173 108.7883 105.3359 109.6711 109.7336 108.9056 108.337 111.0759 105.29 111.106 100.2449 105.7018 111.5013 111.0516 105.3503 110.8045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 4 11 13 11 5 4 11 13 6 7 12 14 15 6 7 12 14 13 11 17 21 19 13 11 17 21 22 8 23 20 1 22 8 23 20 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.1276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.5998 179.386 180.7958 172.1628 178.3232 178.3136 181.2074 180.179 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 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 -73.2395 45.3789 167.0216 -38.022 -173.241 -159.086 65.695 81.6821 -53.537 -124.276 -8.9718 99.04 -19.5091 -124.4592 116.9917 126.7196 -116.1922 11.9557 129.0439 -7.4416 102.8615 107.6022 -142.0946 112.3153 -4.4514 -128.6669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0185337445 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.5014,-.0802,.4764;-.308,-1.4052,.1093;.0065,.1441,1.7569;.1917,.772,-.4357;-1.9378,.2066,.4173;-2.7,-.3616,-.5548;1.8796,.8223,-.5739;2.5544,-.2496,2.1767;4.587,3.0905,-.0175;-5.5478,-2.534,-.2621;2.8612,.748,-.5461;3.2827,1.698,-.5973;-3.3395,-.8323,-1.2857;-3.8641,-1.5963,-.8193;3.0971,.3068,.3623;-2.7736,-1.2338,-1.9624;3.8982,3.0222,-.6904;4.3718,3.0839,-1.5293;3.3712,-.3261,1.6675;3.4825,-1.2739,1.5285;-4.602,-2.6574,-.1145;-4.4818,-2.5187,.8325;-2.1458,1.1461,.4946; 0.000000 1.388413 0.000000 1.395672 2.283379 0.000000 1.427764 2.299281 2.288199 0.000000 1.465946 2.312758 2.361934 2.362593 0.000000 2.444665 2.692905 3.595099 3.108188 1.359664 0.000000 2.754379 3.195902 3.066093 1.694260 3.991692 4.730110 0.000000 3.501048 3.715233 2.612071 3.667448 4.845946 5.923008 3.028193 0.000000 6.015717 6.647423 5.728026 4.986876 7.146907 8.081150 3.575565 4.483482 0.000000 5.659723 5.372830 6.488362 6.625775 4.583061 3.593749 8.156398 8.764237 11.593435 0.000000 3.610867 3.887088 3.717207 2.671884 4.924561 5.670777 0.984834 2.915922 2.957245 9.031196 0.000000 4.316743 4.798157 4.323229 3.230775 5.523315 6.327392 1.654165 3.466762 1.994096 9.797916 1.040620 0.000000 3.424314 3.385945 4.626770 3.970623 2.438119 1.079291 5.521162 6.860503 8.934554 2.969813 6.441537 7.122516 0.000000 3.909599 3.680279 4.964585 4.712218 2.913765 1.717439 6.236896 7.210159 9.696853 2.006122 7.127366 7.872600 1.037496 0.000000 3.620993 3.819604 3.394539 3.048643 5.036134 5.907060 1.620029 1.973828 3.180122 9.121023 1.037022 1.700239 6.741168 7.312675 0.000000 3.527196 3.224920 4.843577 3.891846 2.904463 1.657534 5.273185 6.818173 8.755526 3.503936 6.138684 6.865620 0.969234 1.620893 6.499339 0.000000 5.508409 6.158992 5.423813 4.343535 6.573644 7.416436 2.987982 4.553050 0.965398 10.967230 2.503654 1.463190 8.221655 9.033222 3.020497 8.015158 0.000000 6.146731 6.688599 6.204580 4.900426 7.202679 7.926579 3.498414 5.305522 1.527011 11.470134 2.950444 1.993817 8.652196 9.499350 3.593767 8.359778 0.965264 0.000000 4.059014 4.138689 3.398494 3.967106 5.480095 6.465175 2.927037 0.965476 3.998808 9.388593 2.512706 3.038791 7.349243 7.755394 1.476239 7.194258 4.128988 4.780006 0.000000 4.289819 4.049568 3.760970 4.344241 5.727602 6.587483 3.373902 1.526625 4.760023 9.291900 2.962723 3.659391 7.392883 7.719307 2.001768 7.164180 4.853106 5.397303 0.964381 0.000000 4.879184 4.478495 5.708715 5.902847 3.947598 3.013733 7.370908 7.890637 10.839088 0.965097 8.214785 9.020629 2.509328 1.472170 8.263778 2.963891 10.239282 10.746804 8.496036 8.364983 0.000000 4.681508 4.379867 5.300001 5.854746 3.751213 3.122917 7.321654 7.514253 10.697100 1.527980 8.154189 8.950530 2.938613 1.990143 8.102058 3.518533 10.160915 10.740236 8.195944 8.090931 0.964583 0.000000 2.051417 3.167790 2.688868 2.543464 0.965337 1.918630 4.177330 5.183568 7.026611 5.068405 5.129475 5.564655 2.916870 3.492702 5.311270 3.477654 6.438442 7.094368 5.829225 6.213092 4.568408 4.359084 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:.4622,.1836,.3817;.8326,.7933,-.8094;-.1543,1.1088,1.2254;-.4688,-.8643,.1102;1.6652,-.3804,1.0011;2.637,-.921,.2187;-2.0272,-.5993,-.4994;-2.3494,2.2695,.4148;-5.4391,-.9783,.5008;6.098,-.0079,-.1017;-2.8974,-.2999,-.8502;-3.6605,-.8372,-.3899;3.4459,-1.3158,-.3768;4.2089,-.6132,-.4009;-2.9809,.7056,-.6105;3.121,-1.4291,-1.2829;-4.7487,-1.5955,.228;-5.1664,-2.1427,-.4487;-3.0418,2.1343,-.2443;-2.7581,2.6555,-1.0046;5.2745,.4025,-.393;5.0632,1.0436,.296;1.4764,-.9648,1.7459; 1.6484542 0.3113039 0.2869295 -24.65438 -24.64460 -24.64249 -19.18472 -19.18378 -19.16032 -19.15913 -19.15875 -19.13666 -6.85799 -1.20702 -1.16409 -1.15827 -1.09043 -1.08771 -1.05066 -1.04679 -1.04309 -1.02120 -0.59670 -0.58647 -0.58367 -0.58219 -0.57588 -0.55867 -0.55821 -0.55809 -0.53607 -0.50982 -0.50259 -0.45768 -0.45054 -0.43218 -0.42756 -0.42350 -0.41773 -0.40613 -0.39997 -0.39610 -0.38950 -0.37369 -0.36929 -0.36030 -0.35664 -0.35225 -0.33650 -0.00892 0.00535 0.02409 0.02823 0.03933 0.06307 0.07758 0.08756 0.10838 0.11061 0.11711 0.12563 0.12687 0.13656 0.13842 0.14627 0.15222 0.15609 0.16168 0.16693 0.17026 0.17716 0.17898 0.18655 0.19855 0.20238 0.20389 0.21699 0.22101 0.23736 0.23919 0.24391 0.24615 0.25696 0.26732 0.27252 0.27575 0.28252 0.28726 0.28987 0.29924 0.30865 0.31080 0.32313 0.32962 0.33670 0.34727 0.35766 0.35946 0.36536 0.38299 0.41017 0.43068 0.44119 0.47319 0.47595 0.47792 0.49072 0.49697 0.50754 0.51385 0.51920 0.52146 0.53483 0.53811 0.55581 0.55970 0.59525 0.60275 0.62945 0.63788 0.64425 0.66420 0.75925 0.88369 0.90532 0.91139 0.91996 0.92483 0.94187 0.95660 0.96166 0.97446 0.99251 0.99952 1.00355 1.01275 1.01727 1.03028 1.04292 1.07009 1.09256 1.10295 1.14881 1.16702 1.17543 1.19658 1.22694 1.25865 1.25992 1.26887 1.27945 1.29905 1.30219 1.32907 1.33215 1.36164 1.36695 1.37939 1.38624 1.39949 1.40311 1.41391 1.42331 1.43555 1.44525 1.45175 1.46366 1.48098 1.49730 1.52186 1.53691 1.60877 1.61734 1.61901 1.62284 1.65476 1.66236 1.67394 1.68019 1.72040 1.73404 1.82215 1.84096 1.86285 1.88788 1.91603 1.94909 1.95868 1.96511 1.97797 1.98978 2.01271 2.02125 2.02650 2.03830 2.07160 2.09979 2.11978 2.22493 2.23957 2.27004 2.29443 2.33764 2.34198 2.38720 2.46338 2.54106 2.55609 2.56449 2.58249 2.59582 2.61391 2.63825 2.66085 2.73539 2.76662 2.78864 2.79768 2.81418 3.09792 3.10183 3.12007 3.12619 3.16312 3.16370 3.17875 3.20299 3.25069 3.25916 3.27808 3.28033 3.28420 3.28499 3.29673 3.30188 3.47806 3.49610 3.49992 3.63578 3.68479 3.71171 3.77032 3.78988 3.79923 3.81281 3.82394 3.82861 3.84396 3.84837 3.85327 3.86036 3.86319 3.87177 3.88694 3.90839 3.91658 3.97525 3.97729 4.09392 4.24224 4.25723 4.38197 4.64618 4.65235 4.93783 4.94171 4.95305 5.00583 5.08172 5.10124 5.26377 5.32169 5.35832 5.37685 5.51538 5.57369 5.58074 5.58273 5.68675 5.72459 5.81230 5.87910 6.27841 6.29418 6.35620 6.39317 6.42165 6.44357 6.51840 6.57511 6.63082 14.55515 49.83162 49.83762 49.86406 49.88462 49.89502 49.92733 66.82842 66.82931 66.83560 1-A. -0.6796 -2.5226 -1.1806 2.8669 64.2504 -47.4958 -56.4992 0.8817 11.1956 1.0875 77.4986 -34.2476 -43.2510 0.8817 11.1956 1.0875 27.6578 17.5502 -0.0984 -30.1076 -71.7702 1.1691 4.3454 -8.7237 -18.7519 9.1440 368.6081 -422.2801 -199.1309 408.5060 259.3201 14.1599 -3.8574 2.6110 -10.9466 -482.7102 -564.2082 -93.7761 116.1165 65.4403 -45.5811 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:-.3928,-.0158,.3054;-.2519,-1.3817,.0346;.2555,.2998,1.5323;.2695,.7361,-.7337;-1.8043,.309,.3577;-2.6852,-.3181,-.551;1.9546,.776,-.7693;2.0091,-.345,1.8427;4.4424,3.1893,.2505;-5.4799,-2.5099,.1417;2.9282,.6958,-.6215;3.3357,1.6377,-.5836;-3.3775,-.7947,-1.2007;-3.842,-1.5693,-.7061;3.028,.2365,.2982;-2.8958,-1.1619,-1.9587;3.9212,3.0472,-.5518;4.5378,3.1849,-1.2842;2.9648,-.4076,1.6658;3.1614,-1.3532,1.6216;-4.5423,-2.7076,.0085;-4.1782,-2.8319,.8961;-1.9761,1.2558,.4383; 0.000000 1.399551 0.000000 1.423072 2.308242 0.000000 1.443521 2.312337 2.307642 0.000000 1.449356 2.317963 2.371204 2.382044 0.000000 2.465779 2.719430 3.656480 3.142457 1.412459 0.000000 2.700413 3.189101 2.900141 1.685943 3.951887 4.772072 0.000000 2.870689 3.075100 1.894018 3.291336 4.144313 5.269496 2.842903 0.000000 5.801308 6.555682 5.246173 4.939661 6.879595 7.984200 3.612912 4.576829 0.000000 5.667976 5.349456 6.536302 6.660212 4.637156 3.618590 8.179188 7.979094 11.443136 0.000000 3.520608 3.854764 3.455304 2.661366 4.848203 5.704686 0.988009 2.828524 3.044854 9.030796 0.000000 4.174521 4.729671 3.969265 3.199576 5.391806 6.330738 1.638435 3.402684 2.080426 9.769570 1.026991 0.000000 3.432705 3.411715 4.676096 3.982715 2.474222 1.062313 5.575357 6.203243 8.895477 3.027204 6.505288 7.166938 0.000000 3.915731 3.670472 5.029190 4.713758 2.968433 1.711005 6.253363 6.498473 9.601559 2.070336 7.139516 7.862511 1.029725 0.000000 3.430120 3.666839 3.035434 2.987273 4.833239 5.802578 1.607107 1.939550 3.274447 8.941594 1.032878 1.683950 6.658880 7.173975 0.000000 3.564321 3.318345 4.924818 3.888666 2.953032 1.654634 5.356888 6.259055 8.812622 3.592555 6.257586 6.968502 0.970250 1.621838 6.491543 0.000000 5.359848 6.113418 5.032817 4.325468 6.411437 7.414216 3.012194 4.571328 0.967221 10.942766 2.553497 1.526651 8.273640 9.033441 3.069298 8.134338 0.000000 6.089587 6.747932 5.881763 4.951641 7.154679 8.061107 3.569478 5.350946 1.537725 11.611194 3.037433 2.080823 8.859869 9.651836 3.671095 8.637609 0.967289 0.000000 3.643849 3.735901 2.803310 3.785516 4.996919 6.070027 2.889789 0.973946 4.138087 8.834943 2.539807 3.062775 6.970762 7.301190 1.512983 6.931967 4.215202 4.907441 0.000000 4.019097 3.764301 3.344330 4.274979 5.386900 6.322555 3.421421 1.546954 4.914794 8.843097 3.047023 3.720055 7.143828 7.383198 2.072741 7.038760 4.966350 5.561738 0.966855 0.000000 4.955017 4.490701 5.863897 5.963498 4.088863 3.077618 7.412850 7.201886 10.749757 0.967460 8.233368 9.016423 2.545227 1.515564 8.127809 2.995039 10.250050 10.901483 8.024551 7.986438 0.000000 4.754844 4.273349 5.465350 5.930340 3.973777 3.262294 7.307669 6.735258 10.535030 1.538614 8.077681 8.867160 3.031162 2.067430 7.855081 3.547334 10.112447 10.813226 7.582387 7.522145 0.967390 0.000000 2.035111 3.176856 2.662851 2.585865 0.965613 1.989693 4.139938 4.518513 6.706052 5.152208 5.048706 5.422762 2.975758 3.573813 5.108828 3.526589 6.242456 7.008603 5.355953 5.882261 4.741195 4.665641 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:.3717,.054,.3076;.8213,.7961,-.7906;-.3952,.8877,1.169;-.5031,-.9929,-.1641;1.5177,-.5032,.9983;2.6133,-.9711,.2395;-2.0498,-.5891,-.6998;-1.7329,2.0028,.4244;-5.352,-.7794,.7535;6.0374,.1992,.2356;-2.9069,-.1694,-.9554;-3.67,-.6498,-.4639;3.4651,-1.3039,-.3009;4.1902,-.5728,-.2918;-2.8418,.8074,-.6259;3.2086,-1.4679,-1.2222;-4.7889,-1.393,.2617;-5.3787,-1.8334,-.3659;-2.5688,2.1771,-.0441;-2.3529,2.8187,-.7344;5.2724,.4881,-.2815;4.9594,1.294,.1526;1.2775,-1.1131,1.7072; 1.7249663 0.3209165 0.2962508 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= 300 300 300 300 300 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= 2.51D-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= 299 299 299 299 299 MxSgAt= 23 MxSgA2= 23. 1 -2.67382445e-01 -9.92474588e-01 -4.64482827e-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 -0.008285098 0.002632016 0.000134894 0.001316664 -0.008502839 -0.003183765 0.004577831 0.002259066 0.007876423 0.004384130 0.004700855 -0.005565991 -0.000584133 0.000816477 0.001446202 0.000351854 -0.000060700 0.000632167 -0.000581368 -0.000183144 0.000356779 -0.003194910 0.000965194 0.002106957 0.001215801 0.000717376 0.002540360 -0.002707750 -0.000338452 -0.001002259 -0.000758455 0.000066857 -0.000497085 -0.001289385 -0.002916037 -0.000100084 -0.000495182 -0.001361181 -0.002103372 0.001277037 0.002078870 -0.001079941 0.000344752 0.000993987 -0.001828196 0.000092190 0.000133979 -0.001072097 0.000183194 0.001852701 0.000107600 0.000347615 0.000759532 -0.002920866 0.001103175 0.000724191 0.000775450 0.001364175 -0.003458085 -0.000240945 -0.000579301 -0.001871431 -0.000545700 0.000946773 -0.000414264 0.003438211 0.000970389 0.000405033 0.000725259 0.008502839 0.002509711 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.014695813419 -784.014704556488 -0.000008743069 -784.014704619419 -0.000000062931 -784.014704633025 -0.000000013606 -784.014704636555 -0.000000003531 -784.014704636553 0.000000000003 -784.014704637 6 7.814022302093e+02 -3.129570014428e+03 9.229676150325e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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) PT10810.500S Wed Jun 28 21:04:38 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 1.002887 -0.440853 -0.443132 -0.466331 -0.836873 0.598985 0.403268 0.338791 0.339827 0.345657 -0.681361 0.563928 -0.647953 0.552112 0.531671 0.358965 -0.626509 0.343491 -0.605046 0.330178 -0.632921 0.343000 0.328222 1.00000 -24.65619 -24.65078 -24.64668 -19.19383 -19.19254 -19.15721 -19.15645 -19.15141 -19.13868 -6.86489 -1.20630 -1.16377 -1.16106 -1.09570 -1.09478 -1.04325 -1.04309 -1.03676 -1.02429 -0.59885 -0.59135 -0.58955 -0.58757 -0.57921 -0.55632 -0.55565 -0.55523 -0.53777 -0.51018 -0.50245 -0.45671 -0.44871 -0.43314 -0.42808 -0.42334 -0.41506 -0.40907 -0.40240 -0.39953 -0.39150 -0.37782 -0.37509 -0.35622 -0.35505 -0.34850 -0.33950 -0.00880 0.00671 0.02421 0.02900 0.03906 0.06752 0.07614 0.09107 0.10858 0.10923 0.11761 0.12338 0.13057 0.14027 0.14201 0.14809 0.15442 0.15908 0.15965 0.16774 0.16885 0.17712 0.18478 0.18940 0.19565 0.20422 0.20701 0.21563 0.21995 0.23615 0.23898 0.24722 0.25078 0.25766 0.26177 0.26835 0.27258 0.27590 0.27985 0.29105 0.29752 0.30467 0.30720 0.31901 0.33369 0.33761 0.34046 0.34637 0.35253 0.36606 0.38418 0.42312 0.43788 0.46450 0.47183 0.47887 0.48022 0.49280 0.49699 0.50060 0.51622 0.52206 0.52474 0.53056 0.53669 0.55370 0.56540 0.58796 0.60967 0.61142 0.63110 0.63962 0.66629 0.75793 0.89108 0.90953 0.91482 0.91950 0.93356 0.94720 0.95813 0.96380 0.96822 0.99371 0.99838 1.00469 1.00661 1.02512 1.03210 1.05458 1.06474 1.09341 1.09795 1.15486 1.17195 1.19560 1.20553 1.21681 1.24515 1.26329 1.27156 1.27942 1.28777 1.31083 1.31664 1.32709 1.35866 1.36955 1.37679 1.38818 1.39237 1.39442 1.40844 1.42169 1.43418 1.44286 1.45589 1.46750 1.47099 1.48177 1.51656 1.53736 1.58949 1.59418 1.59721 1.61169 1.64461 1.65652 1.66785 1.68954 1.72255 1.73132 1.82167 1.84340 1.85277 1.87646 1.90994 1.95205 1.95414 1.96259 1.96718 2.00312 2.02613 2.04432 2.04815 2.05177 2.09347 2.12152 2.17794 2.20854 2.22444 2.25578 2.27997 2.32386 2.36981 2.38649 2.45335 2.52143 2.55221 2.55973 2.56281 2.58375 2.62011 2.65006 2.67465 2.73130 2.75120 2.77775 2.79523 2.80006 3.10129 3.10370 3.11807 3.12778 3.13812 3.16672 3.17146 3.18508 3.23613 3.24856 3.26471 3.27487 3.27965 3.28120 3.28606 3.31750 3.47782 3.50400 3.52554 3.65043 3.67742 3.70007 3.76958 3.78831 3.80036 3.81219 3.81642 3.82768 3.82841 3.83860 3.84640 3.85078 3.86268 3.86379 3.88541 3.89344 3.90960 3.96034 3.96896 4.08202 4.21531 4.22816 4.36092 4.63232 4.64834 4.93677 4.94416 4.96029 4.99907 5.06571 5.09468 5.26094 5.33165 5.34458 5.36550 5.51466 5.57760 5.57861 5.59452 5.65683 5.68553 5.75009 5.82776 6.27704 6.29385 6.35615 6.39037 6.41986 6.48175 6.53757 6.58092 6.62868 14.52921 49.82712 49.83190 49.86553 49.87554 49.89047 49.92547 66.82573 66.83070 66.83124 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 0.979074 -0.434557 -0.448419 -0.461751 -0.810344 0.593786 0.398814 0.342297 0.340063 0.344589 -0.643198 0.562709 -0.621899 0.550511 0.521213 0.365530 -0.645822 0.345466 -0.640627 0.332133 -0.641984 0.342713 0.329704 1.00000 2.49501277e-01 -7.46027923e-01 -2.77597232e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6342 -1.8962 -0.7056 2.1203 59.0506 -48.2031 -57.1454 3.4260 10.3465 -0.4464 74.4832 -32.7705 -41.7128 3.4260 10.3465 -0.4464 -8.4054 21.7596 1.8239 -6.4188 -48.1565 21.3489 5.0673 -11.7344 -18.0461 13.8034 292.8581 -408.7463 -197.4543 438.0606 273.4942 7.0355 -18.6387 -9.0899 -8.2940 -480.6423 -542.9034 -93.7345 94.8885 57.3205 -31.7447 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0147046 6.899E-9 2.167E-5 44.0821547,-15.6210364,-28.4611184,29.1487759,-2.2546574,-4.8329919 C01 [X(B1F3H13O6)] -0.3399686 0.2101455 -0.7322083 0.000042322 0.000053151 0.000044767 0.000006344 -0.000030117 0.000002280 -0.000025543 0.000005126 -0.000029394 -0.000006018 0.000000016 -0.000026895 -0.000004757 -0.000010160 0.000024735 -0.000055307 -0.000037136 -0.000073714 0.000007100 -0.000012122 0.000000334 -0.000007472 0.000018331 0.000018219 0.000000680 -0.000004038 0.000004775 0.000003147 0.000000713 -0.000008816 0.000011390 -0.000018168 0.000030394 0.000005252 0.000028974 0.000005168 0.000038934 0.000011647 0.000001691 0.000001131 -0.000017433 0.000008673 -0.000005558 -0.000006968 0.000008684 0.000012332 -0.000014049 -0.000002800 -0.000004857 -0.000016298 -0.000017027 0.000007569 -0.000010478 -0.000003614 -0.000013413 0.000018850 0.000030933 -0.000007761 0.000012709 0.000022784 -0.000005888 -0.000010074 0.000018508 -0.000005952 0.000020942 -0.000032132 0.000006325 0.000016581 -0.000027552 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:-.3928,-.0158,.3054;-.2519,-1.3817,.0346;.2555,.2998,1.5323;.2695,.7361,-.7337;-1.8043,.309,.3577;-2.6852,-.3181,-.551;1.9546,.776,-.7693;2.0091,-.345,1.8427;4.4424,3.1893,.2505;-5.4799,-2.5099,.1417;2.9282,.6958,-.6215;3.3358,1.6377,-.5836;-3.3775,-.7947,-1.2007;-3.842,-1.5693,-.7061;3.028,.2365,.2982;-2.8958,-1.1619,-1.9587;3.9212,3.0472,-.5518;4.5379,3.1849,-1.2842;2.9648,-.4076,1.6658;3.1614,-1.3532,1.6216;-4.5423,-2.7076,.0085;-4.1782,-2.8319,.8961;-1.9761,1.2558,.4383; Gaussian 16 GINC-CIBELES2-097 LAMSABHI Optimization basicity/ CONF101 water 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:-.3928,-.0158,.3054;-.2519,-1.3817,.0346;.2555,.2998,1.5323;.2695,.7361,-.7337;-1.8043,.309,.3577;-2.6852,-.3181,-.551;1.9546,.776,-.7693;2.0091,-.345,1.8427;4.4424,3.1893,.2505;-5.4799,-2.5099,.1417;2.9282,.6958,-.6215;3.3357,1.6377,-.5836;-3.3775,-.7947,-1.2007;-3.842,-1.5693,-.7061;3.028,.2365,.2982;-2.8958,-1.1619,-1.9587;3.9212,3.0472,-.5518;4.5378,3.1849,-1.2842;2.9648,-.4076,1.6658;3.1614,-1.3532,1.6216;-4.5423,-2.7076,.0085;-4.1782,-2.8319,.8961;-1.9761,1.2558,.4383; Optimization basicity/ CONF101 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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/water/CONF101/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 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3996 1.4231 1.4435 1.4494 1.6859 1.4125 0.9656 1.0623 0.988 0.9739 0.9672 0.9675 1.027 1.0329 1.5267 1.0297 0.9702 1.5156 1.513 0.9673 0.9669 0.9674 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 109.7205 108.834 108.8922 107.2207 111.2762 110.8565 119.0851 118.9909 113.3332 112.2173 108.7883 105.3359 109.6711 109.7336 108.9056 108.337 111.0759 105.29 111.106 100.2449 105.7018 111.5013 111.0516 105.3503 110.8045 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 11 13 11 5 4 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 22 8 23 20 1 22 8 23 20 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.1276 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.5998 179.386 180.7958 172.1628 178.3232 178.3136 181.2074 180.179 181.8348 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 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -73.2395 45.3789 167.0216 -38.022 -173.241 -159.086 65.695 81.6821 -53.537 -124.276 -8.9718 99.04 -19.5091 -124.4592 116.9917 126.7196 -116.1922 11.9557 129.0439 -7.4416 102.8615 107.6022 -142.0946 112.3153 -4.4514 -128.6669 114.5664 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00049 0.00074 0.00098 0.00117 0.00180 0.00299 0.00411 0.00613 0.01073 0.01227 0.01272 0.01352 0.01566 0.01762 0.01832 0.02280 0.02352 0.02715 0.02813 0.02869 0.02941 0.03000 0.03416 0.03506 0.03669 0.03881 0.03937 0.04186 0.04235 0.04366 0.05006 0.06380 0.07304 0.07782 0.08087 0.08112 0.08399 0.08792 0.08877 0.08997 0.09892 0.10708 0.13728 0.16557 0.19548 0.24974 0.26437 0.29651 0.30936 0.34807 0.35550 0.36017 0.39070 0.43431 0.48536 0.51049 0.51961 0.52045 0.52104 0.52164 0.52173 0.52599 0.76550 Angle between quadratic step and forces= 71.67 degrees. 1 2 3 0.00287291 0.00000490 0.00000000 0.00000231 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.64477 2.68922 2.72786 2.73889 3.18597 2.66916 1.82474 2.00748 1.86707 1.84049 1.82778 1.82823 1.94073 1.95186 2.88495 1.94590 1.83351 2.86400 2.85912 1.82791 1.82709 1.82810 1.91498 1.89951 1.90053 1.87135 1.94214 1.93481 2.07843 2.07678 1.97804 1.95856 1.89871 1.83846 1.91412 1.91521 1.90076 1.89084 1.93864 1.83766 1.93916 1.74960 1.84484 1.94607 1.93822 1.83871 1.93390 3.10891 2.94262 3.13088 3.15548 3.00481 3.11233 3.11216 3.16267 3.14472 3.17362 -1.27827 0.79201 2.91508 -0.66361 -3.02363 -2.77657 1.14659 1.42562 -0.93440 -2.16903 -0.15659 1.72857 -0.34050 -2.17222 2.04189 2.21167 -2.02794 0.20867 2.25224 -0.12988 1.79527 1.87801 -2.48002 1.96027 -0.07769 -2.24566 1.99956 0.00003 -0.00003 0.00001 0.00002 0.00000 0.00005 0.00001 -0.00004 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 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 0.00024 -0.00014 0.00025 -0.00013 0.00018 0.00413 0.00004 -0.00160 0.00000 -0.00003 0.00002 0.00001 0.00025 -0.00014 -0.00099 0.00055 0.00001 -0.00180 0.00046 0.00001 0.00001 -0.00004 -0.00009 -0.00026 0.00006 0.00001 0.00022 0.00005 -0.00129 -0.00079 -0.00063 -0.00070 -0.00005 0.00012 0.00021 -0.00026 -0.00014 0.00024 -0.00053 0.00002 0.00012 -0.00007 -0.00003 -0.00063 -0.00007 0.00001 -0.00094 -0.00040 0.00010 0.00017 -0.00011 0.00009 -0.00013 0.00032 -0.00009 -0.00018 -0.00014 0.00148 0.00124 0.00154 -0.00453 -0.00168 -0.00459 -0.00174 -0.00478 -0.00193 0.00107 0.00131 0.00343 0.00342 0.00073 0.00073 0.00051 0.00022 0.00024 -0.00005 -0.00165 -0.00192 -0.00153 -0.00179 -0.00374 -0.00309 -0.00393 -0.00327 0.00024 -0.00014 0.00025 -0.00013 0.00018 0.00413 0.00004 -0.00160 0.00000 -0.00003 0.00002 0.00001 0.00025 -0.00014 -0.00099 0.00055 0.00001 -0.00180 0.00046 0.00001 0.00001 -0.00004 -0.00009 -0.00026 0.00006 0.00001 0.00022 0.00005 -0.00129 -0.00079 -0.00063 -0.00071 -0.00005 0.00012 0.00021 -0.00026 -0.00014 0.00024 -0.00053 0.00002 0.00012 -0.00007 -0.00004 -0.00063 -0.00007 0.00001 -0.00094 -0.00040 0.00010 0.00017 -0.00011 0.00009 -0.00013 0.00032 -0.00009 -0.00018 -0.00014 0.00148 0.00124 0.00154 -0.00453 -0.00168 -0.00459 -0.00174 -0.00478 -0.00193 0.00107 0.00131 0.00343 0.00342 0.00073 0.00073 0.00051 0.00022 0.00024 -0.00005 -0.00165 -0.00192 -0.00153 -0.00179 -0.00374 -0.00309 -0.00393 -0.00327 2.64501 2.68908 2.72811 2.73876 3.18615 2.67329 1.82478 2.00588 1.86707 1.84046 1.82781 1.82824 1.94098 1.95172 2.88396 1.94645 1.83352 2.86220 2.85959 1.82792 1.82710 1.82806 1.91489 1.89926 1.90059 1.87137 1.94236 1.93486 2.07713 2.07599 1.97740 1.95785 1.89867 1.83858 1.91433 1.91496 1.90062 1.89108 1.93811 1.83768 1.93928 1.74954 1.84481 1.94543 1.93815 1.83872 1.93296 3.10851 2.94272 3.13105 3.15537 3.00490 3.11220 3.11248 3.16257 3.14453 3.17348 -1.27679 0.79325 2.91662 -0.66814 -3.02530 -2.78116 1.14486 1.42084 -0.93632 -2.16796 -0.15527 1.73200 -0.33708 -2.17149 2.04262 2.21218 -2.02772 0.20891 2.25219 -0.13154 1.79335 1.87648 -2.48181 1.95653 -0.08078 -2.24959 1.99629 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000013 0.010206 0.002873 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.559277e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 641.1917895600 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) -0.0190850270 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.399551 0.000000 1.423072 2.308242 0.000000 1.443521 2.312337 2.307642 0.000000 1.449356 2.317963 2.371204 2.382044 0.000000 2.465779 2.719430 3.656480 3.142457 1.412459 0.000000 2.700413 3.189101 2.900141 1.685943 3.951887 4.772072 0.000000 2.870689 3.075100 1.894018 3.291336 4.144313 5.269496 2.842903 0.000000 5.801308 6.555682 5.246173 4.939661 6.879595 7.984200 3.612912 4.576829 0.000000 5.667976 5.349456 6.536302 6.660212 4.637156 3.618590 8.179188 7.979094 11.443136 0.000000 3.520608 3.854764 3.455304 2.661366 4.848203 5.704686 0.988009 2.828524 3.044854 9.030796 0.000000 4.174521 4.729671 3.969265 3.199576 5.391806 6.330738 1.638435 3.402684 2.080426 9.769570 1.026991 0.000000 3.432705 3.411715 4.676096 3.982715 2.474222 1.062313 5.575357 6.203243 8.895477 3.027204 6.505288 7.166938 0.000000 3.915731 3.670472 5.029190 4.713758 2.968433 1.711005 6.253363 6.498473 9.601559 2.070336 7.139516 7.862511 1.029725 0.000000 3.430120 3.666839 3.035434 2.987273 4.833239 5.802578 1.607107 1.939550 3.274447 8.941594 1.032878 1.683950 6.658880 7.173975 0.000000 3.564321 3.318345 4.924818 3.888666 2.953032 1.654634 5.356888 6.259055 8.812622 3.592555 6.257586 6.968502 0.970250 1.621838 6.491543 0.000000 5.359848 6.113418 5.032817 4.325468 6.411437 7.414216 3.012194 4.571328 0.967221 10.942766 2.553497 1.526651 8.273640 9.033441 3.069298 8.134338 0.000000 6.089587 6.747932 5.881763 4.951641 7.154679 8.061107 3.569478 5.350946 1.537725 11.611194 3.037433 2.080823 8.859869 9.651836 3.671095 8.637609 0.967289 0.000000 3.643849 3.735901 2.803310 3.785516 4.996919 6.070027 2.889789 0.973946 4.138087 8.834943 2.539807 3.062775 6.970762 7.301190 1.512983 6.931967 4.215202 4.907441 0.000000 4.019097 3.764301 3.344330 4.274979 5.386900 6.322555 3.421421 1.546954 4.914794 8.843097 3.047023 3.720055 7.143828 7.383198 2.072741 7.038760 4.966350 5.561738 0.966855 0.000000 4.955017 4.490701 5.863897 5.963498 4.088863 3.077618 7.412850 7.201886 10.749757 0.967460 8.233368 9.016423 2.545227 1.515564 8.127809 2.995039 10.250050 10.901483 8.024551 7.986438 0.000000 4.754844 4.273349 5.465350 5.930340 3.973777 3.262294 7.307669 6.735258 10.535030 1.538614 8.077681 8.867160 3.031162 2.067430 7.855081 3.547334 10.112447 10.813226 7.582387 7.522145 0.967390 0.000000 2.035111 3.176856 2.662851 2.585865 0.965613 1.989693 4.139938 4.518513 6.706052 5.152208 5.048706 5.422762 2.975758 3.573813 5.108828 3.526589 6.242456 7.008603 5.355953 5.882261 4.741195 4.665641 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:.3717,.054,.3076;.8213,.7961,-.7906;-.3952,.8877,1.169;-.5031,-.9929,-.1641;1.5177,-.5032,.9983;2.6133,-.9711,.2395;-2.0498,-.5891,-.6998;-1.7329,2.0028,.4244;-5.352,-.7794,.7535;6.0374,.1992,.2356;-2.9069,-.1694,-.9554;-3.67,-.6498,-.4639;3.4651,-1.3039,-.3009;4.1902,-.5728,-.2918;-2.8418,.8074,-.6259;3.2086,-1.4679,-1.2222;-4.7889,-1.393,.2617;-5.3787,-1.8334,-.3659;-2.5688,2.1771,-.0441;-2.3529,2.8187,-.7344;5.2724,.4881,-.2815;4.9594,1.294,.1526;1.2775,-1.1131,1.7072; 1.7249663 0.3209165 0.2962508 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= 2.51D-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= 299 299 299 299 299 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.014704636590 -784.014704637 1 7.814022331215e+02 -3.129569996936e+03 9.229675946279e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 1415577600 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= 2.88D+01 9.90D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.57D+00 1.53D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 2.04D-02 1.90D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.20D-05 7.72D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.19D-08 2.57D-05. 45 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.08D-10 1.10D-06. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 9.09D-14 3.46D-08. 2 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.01D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 398 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.711 2.045 77.866 -1.819 0.589 72.590 77.078 1.344 74.281 -1.426 0.610 70.610 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3222.600S Wed Jun 28 21:11:23 2023 -24.65619 -24.65078 -24.64668 -19.19383 -19.19254 -19.15721 -19.15645 -19.15141 -19.13868 -6.86489 -1.20630 -1.16377 -1.16106 -1.09570 -1.09478 -1.04325 -1.04309 -1.03676 -1.02429 -0.59885 -0.59135 -0.58955 -0.58757 -0.57921 -0.55632 -0.55565 -0.55523 -0.53777 -0.51018 -0.50245 -0.45671 -0.44871 -0.43314 -0.42808 -0.42334 -0.41506 -0.40907 -0.40240 -0.39953 -0.39150 -0.37782 -0.37509 -0.35622 -0.35505 -0.34850 -0.33950 -0.00880 0.00671 0.02421 0.02900 0.03906 0.06752 0.07614 0.09107 0.10858 0.10923 0.11761 0.12338 0.13057 0.14027 0.14201 0.14809 0.15442 0.15908 0.15965 0.16774 0.16885 0.17712 0.18478 0.18940 0.19565 0.20422 0.20701 0.21563 0.21995 0.23615 0.23898 0.24722 0.25078 0.25766 0.26177 0.26835 0.27258 0.27590 0.27985 0.29105 0.29752 0.30467 0.30720 0.31901 0.33369 0.33761 0.34046 0.34637 0.35253 0.36606 0.38418 0.42312 0.43788 0.46450 0.47183 0.47887 0.48022 0.49280 0.49699 0.50060 0.51622 0.52206 0.52474 0.53056 0.53669 0.55370 0.56540 0.58796 0.60967 0.61142 0.63110 0.63962 0.66629 0.75793 0.89108 0.90953 0.91482 0.91950 0.93356 0.94720 0.95813 0.96380 0.96822 0.99371 0.99838 1.00469 1.00661 1.02512 1.03210 1.05458 1.06474 1.09341 1.09795 1.15486 1.17195 1.19560 1.20553 1.21681 1.24515 1.26329 1.27156 1.27942 1.28777 1.31083 1.31664 1.32709 1.35866 1.36955 1.37679 1.38818 1.39237 1.39442 1.40844 1.42169 1.43418 1.44286 1.45589 1.46750 1.47099 1.48177 1.51656 1.53736 1.58949 1.59418 1.59721 1.61169 1.64461 1.65652 1.66785 1.68954 1.72255 1.73132 1.82167 1.84340 1.85277 1.87646 1.90994 1.95205 1.95414 1.96259 1.96718 2.00312 2.02613 2.04432 2.04815 2.05177 2.09347 2.12152 2.17794 2.20854 2.22444 2.25578 2.27997 2.32386 2.36981 2.38649 2.45335 2.52143 2.55221 2.55973 2.56281 2.58375 2.62011 2.65006 2.67465 2.73130 2.75120 2.77775 2.79523 2.80006 3.10129 3.10370 3.11807 3.12778 3.13812 3.16672 3.17146 3.18508 3.23613 3.24856 3.26471 3.27487 3.27965 3.28120 3.28606 3.31750 3.47782 3.50400 3.52554 3.65043 3.67742 3.70007 3.76958 3.78831 3.80036 3.81219 3.81642 3.82768 3.82841 3.83860 3.84640 3.85078 3.86268 3.86379 3.88541 3.89344 3.90960 3.96034 3.96896 4.08202 4.21531 4.22816 4.36092 4.63232 4.64834 4.93677 4.94416 4.96029 4.99906 5.06571 5.09468 5.26094 5.33165 5.34458 5.36550 5.51466 5.57760 5.57861 5.59452 5.65683 5.68553 5.75009 5.82776 6.27704 6.29385 6.35615 6.39037 6.41986 6.48175 6.53757 6.58092 6.62868 14.52921 49.82712 49.83190 49.86553 49.87554 49.89047 49.92547 66.82573 66.83070 66.83124 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 0.979074 -0.434557 -0.448419 -0.461751 -0.810344 0.593786 0.398813 0.342297 0.340063 0.344589 -0.643198 0.562709 -0.621899 0.550511 0.521213 0.365530 -0.645822 0.345466 -0.640627 0.332133 -0.641984 0.342713 0.329704 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 0.979074 -0.434557 -0.448419 -0.461751 -0.480640 0.839537 0.887928 0.039706 0.033803 0.045318 1.00000 2.49501421e-01 -7.46027945e-01 -2.77597407e-01 8.27112265e+01 2.04519226e+00 7.78659587e+01 -1.81896351e+00 5.88542461e-01 7.25895446e+01 -25.2478 -7.1201 -0.0009 -0.0006 -0.0004 13.1898 19.6902 29.3393 33.6979 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0147046 2.025E-9 2.167E-5 0.1710284 0.1902571 -783.8244475 -783.8235033 -783.8958291 44.0821568,-15.6210368,-28.46112,29.1487762,-2.2546568,-4.8329911 C01 [X(B1F3H13O6)] -0.3399687 0.2101453 -0.7322085 2.5742242 0.0038971 0.0622231 0.037823 2.2094187 -0.0295899 -0.022909 -0.0414838 2.2405255 -0.6401505 0.0842551 0.0019926 0.0547777 -1.2357277 -0.1205773 0.0097518 -0.126794 -0.6007606 -0.9898619 -0.0389348 -0.3539059 -0.0125121 -0.6168285 -0.1070997 -0.362179 -0.1144368 -1.1207957 -1.1570122 -0.2097931 0.261358 -0.2318908 -0.7614485 0.2560694 0.3137675 0.268125 -0.9256332 -1.7170456 -0.018547 -0.217129 -0.0254799 -0.870921 -0.163847 -0.2214079 -0.1820861 -1.040307 1.0411037 0.4880567 0.595963 0.5331459 0.7728364 0.4532089 0.6739983 0.4758919 0.9185156 1.0924215 0.0630567 0.0058912 0.0253014 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-0.000018150 0.000030398 0.000005241 0.000028951 0.000005166 0.000038942 0.000011671 0.000001689 0.000001118 -0.000017456 0.000008685 -0.000005559 -0.000006964 0.000008676 0.000012336 -0.000014052 -0.000002806 -0.000004865 -0.000016296 -0.000017026 0.000007574 -0.000010473 -0.000003622 -0.000013443 0.000018831 0.000030928 -0.000007767 0.000012731 0.000022789 -0.000005896 -0.000010067 0.000018534 -0.000005964 0.000020952 -0.000032157 0.000006328 0.000016582 -0.000027551 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:-.3928,-.0158,.3054;-.2519,-1.3817,.0346;.2555,.2998,1.5323;.2695,.7361,-.7337;-1.8043,.309,.3577;-2.6852,-.3181,-.551;1.9546,.776,-.7693;2.0091,-.345,1.8427;4.4424,3.1893,.2505;-5.4799,-2.5099,.1417;2.9282,.6958,-.6215;3.3358,1.6377,-.5836;-3.3775,-.7947,-1.2007;-3.842,-1.5693,-.7061;3.028,.2365,.2982;-2.8958,-1.1619,-1.9587;3.9212,3.0472,-.5518;4.5379,3.1849,-1.2842;2.9648,-.4076,1.6658;3.1614,-1.3532,1.6216;-4.5423,-2.7076,.0085;-4.1782,-2.8319,.8961;-1.9761,1.2558,.4383; 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 scrf=(smd,Solvent=Water) 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:-.3928,-.0158,.3054;-.2519,-1.3817,.0346;.2555,.2998,1.5323;.2695,.7361,-.7337;-1.8043,.309,.3577;-2.6852,-.3181,-.551;1.9546,.776,-.7693;2.0091,-.345,1.8427;4.4424,3.1893,.2505;-5.4799,-2.5099,.1417;2.9282,.6958,-.6215;3.3357,1.6377,-.5836;-3.3775,-.7947,-1.2007;-3.842,-1.5693,-.7061;3.028,.2365,.2982;-2.8958,-1.1619,-1.9587;3.9212,3.0472,-.5518;4.5378,3.1849,-1.2842;2.9648,-.4076,1.6658;3.1614,-1.3532,1.6216;-4.5423,-2.7076,.0085;-4.1782,-2.8319,.8961;-1.9761,1.2558,.4383; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF101 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 46 641.1917895600 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) -0.0190850270 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.399551 0.000000 1.423072 2.308242 0.000000 1.443521 2.312337 2.307642 0.000000 1.449356 2.317963 2.371204 2.382044 0.000000 2.465779 2.719430 3.656480 3.142457 1.412459 0.000000 2.700413 3.189101 2.900141 1.685943 3.951887 4.772072 0.000000 2.870689 3.075100 1.894018 3.291336 4.144313 5.269496 2.842903 0.000000 5.801308 6.555682 5.246173 4.939661 6.879595 7.984200 3.612912 4.576829 0.000000 5.667976 5.349456 6.536302 6.660212 4.637156 3.618590 8.179188 7.979094 11.443136 0.000000 3.520608 3.854764 3.455304 2.661366 4.848203 5.704686 0.988009 2.828524 3.044854 9.030796 0.000000 4.174521 4.729671 3.969265 3.199576 5.391806 6.330738 1.638435 3.402684 2.080426 9.769570 1.026991 0.000000 3.432705 3.411715 4.676096 3.982715 2.474222 1.062313 5.575357 6.203243 8.895477 3.027204 6.505288 7.166938 0.000000 3.915731 3.670472 5.029190 4.713758 2.968433 1.711005 6.253363 6.498473 9.601559 2.070336 7.139516 7.862511 1.029725 0.000000 3.430120 3.666839 3.035434 2.987273 4.833239 5.802578 1.607107 1.939550 3.274447 8.941594 1.032878 1.683950 6.658880 7.173975 0.000000 3.564321 3.318345 4.924818 3.888666 2.953032 1.654634 5.356888 6.259055 8.812622 3.592555 6.257586 6.968502 0.970250 1.621838 6.491543 0.000000 5.359848 6.113418 5.032817 4.325468 6.411437 7.414216 3.012194 4.571328 0.967221 10.942766 2.553497 1.526651 8.273640 9.033441 3.069298 8.134338 0.000000 6.089587 6.747932 5.881763 4.951641 7.154679 8.061107 3.569478 5.350946 1.537725 11.611194 3.037433 2.080823 8.859869 9.651836 3.671095 8.637609 0.967289 0.000000 3.643849 3.735901 2.803310 3.785516 4.996919 6.070027 2.889789 0.973946 4.138087 8.834943 2.539807 3.062775 6.970762 7.301190 1.512983 6.931967 4.215202 4.907441 0.000000 4.019097 3.764301 3.344330 4.274979 5.386900 6.322555 3.421421 1.546954 4.914794 8.843097 3.047023 3.720055 7.143828 7.383198 2.072741 7.038760 4.966350 5.561738 0.966855 0.000000 4.955017 4.490701 5.863897 5.963498 4.088863 3.077618 7.412850 7.201886 10.749757 0.967460 8.233368 9.016423 2.545227 1.515564 8.127809 2.995039 10.250050 10.901483 8.024551 7.986438 0.000000 4.754844 4.273349 5.465350 5.930340 3.973777 3.262294 7.307669 6.735258 10.535030 1.538614 8.077681 8.867160 3.031162 2.067430 7.855081 3.547334 10.112447 10.813226 7.582387 7.522145 0.967390 0.000000 2.035111 3.176856 2.662851 2.585865 0.965613 1.989693 4.139938 4.518513 6.706052 5.152208 5.048706 5.422762 2.975758 3.573813 5.108828 3.526589 6.242456 7.008603 5.355953 5.882261 4.741195 4.665641 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:.3717,.054,.3076;.8213,.7961,-.7906;-.3952,.8877,1.169;-.5031,-.9929,-.1641;1.5177,-.5032,.9983;2.6133,-.9711,.2395;-2.0498,-.5891,-.6998;-1.7329,2.0028,.4244;-5.352,-.7794,.7535;6.0374,.1992,.2356;-2.9069,-.1694,-.9554;-3.67,-.6498,-.4639;3.4651,-1.3039,-.3009;4.1902,-.5728,-.2918;-2.8418,.8074,-.6259;3.2086,-1.4679,-1.2222;-4.7889,-1.393,.2617;-5.3787,-1.8334,-.3659;-2.5688,2.1771,-.0441;-2.3529,2.8187,-.7344;5.2724,.4881,-.2815;4.9594,1.294,.1526;1.2775,-1.1131,1.7072; 1.7249663 0.3209165 0.2962508 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= 2.51D-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= 299 299 299 299 299 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.014704636585 -784.014704637 1 7.814022302530e+02 -3.129569998585e+03 9.229675991456e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT64.300S Wed Jun 28 21:11:32 2023 -24.65619 -24.65078 -24.64668 -19.19383 -19.19254 -19.15721 -19.15645 -19.15141 -19.13868 -6.86489 -1.20630 -1.16377 -1.16106 -1.09570 -1.09478 -1.04325 -1.04309 -1.03676 -1.02429 -0.59885 -0.59135 -0.58955 -0.58757 -0.57921 -0.55632 -0.55565 -0.55523 -0.53777 -0.51018 -0.50245 -0.45671 -0.44871 -0.43314 -0.42808 -0.42334 -0.41506 -0.40907 -0.40240 -0.39953 -0.39150 -0.37782 -0.37509 -0.35622 -0.35505 -0.34850 -0.33950 -0.00880 0.00671 0.02421 0.02900 0.03906 0.06752 0.07614 0.09107 0.10858 0.10923 0.11761 0.12338 0.13057 0.14027 0.14201 0.14809 0.15442 0.15908 0.15965 0.16774 0.16885 0.17712 0.18478 0.18940 0.19565 0.20422 0.20701 0.21563 0.21995 0.23615 0.23898 0.24722 0.25078 0.25766 0.26177 0.26835 0.27258 0.27590 0.27985 0.29105 0.29752 0.30467 0.30720 0.31901 0.33369 0.33761 0.34046 0.34637 0.35253 0.36606 0.38418 0.42312 0.43788 0.46450 0.47183 0.47887 0.48022 0.49280 0.49699 0.50060 0.51622 0.52206 0.52474 0.53056 0.53669 0.55370 0.56540 0.58796 0.60967 0.61142 0.63110 0.63962 0.66629 0.75793 0.89108 0.90953 0.91482 0.91950 0.93356 0.94720 0.95813 0.96380 0.96822 0.99371 0.99838 1.00469 1.00661 1.02512 1.03210 1.05458 1.06474 1.09341 1.09795 1.15486 1.17195 1.19560 1.20553 1.21681 1.24515 1.26329 1.27156 1.27942 1.28777 1.31083 1.31664 1.32709 1.35866 1.36955 1.37679 1.38818 1.39237 1.39442 1.40844 1.42169 1.43418 1.44286 1.45589 1.46750 1.47099 1.48177 1.51656 1.53736 1.58949 1.59418 1.59721 1.61169 1.64461 1.65652 1.66785 1.68954 1.72255 1.73132 1.82167 1.84340 1.85277 1.87646 1.90994 1.95205 1.95414 1.96259 1.96718 2.00312 2.02613 2.04432 2.04815 2.05177 2.09347 2.12152 2.17794 2.20854 2.22444 2.25578 2.27997 2.32386 2.36981 2.38649 2.45335 2.52143 2.55221 2.55973 2.56281 2.58375 2.62011 2.65006 2.67465 2.73130 2.75120 2.77775 2.79523 2.80006 3.10129 3.10370 3.11807 3.12778 3.13812 3.16672 3.17146 3.18508 3.23613 3.24856 3.26471 3.27487 3.27965 3.28120 3.28606 3.31750 3.47782 3.50400 3.52554 3.65043 3.67742 3.70007 3.76958 3.78831 3.80036 3.81219 3.81642 3.82768 3.82841 3.83860 3.84640 3.85078 3.86268 3.86379 3.88541 3.89344 3.90960 3.96034 3.96896 4.08202 4.21531 4.22816 4.36092 4.63232 4.64834 4.93677 4.94416 4.96029 4.99907 5.06571 5.09468 5.26094 5.33165 5.34458 5.36550 5.51466 5.57760 5.57861 5.59452 5.65683 5.68553 5.75009 5.82776 6.27704 6.29385 6.35615 6.39037 6.41986 6.48175 6.53757 6.58092 6.62868 14.52921 49.82712 49.83190 49.86553 49.87554 49.89047 49.92547 66.82573 66.83070 66.83124 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 0.979074 -0.434557 -0.448419 -0.461751 -0.810344 0.593786 0.398814 0.342297 0.340063 0.344589 -0.643198 0.562709 -0.621898 0.550511 0.521213 0.365530 -0.645822 0.345466 -0.640627 0.332133 -0.641984 0.342713 0.329704 1.00000 0.6342 -1.8962 -0.7056 2.1203 59.0506 -48.2031 -57.1454 3.4260 10.3465 -0.4464 74.4832 -32.7705 -41.7128 3.4260 10.3465 -0.4464 -8.4054 21.7596 1.8239 -6.4188 -48.1566 21.3489 5.0673 -11.7344 -18.0461 13.8034 292.8582 -408.7463 -197.4543 438.0606 273.4943 7.0355 -18.6387 -9.0899 -8.2940 -480.6423 -542.9033 -93.7345 94.8885 57.3205 -31.7447 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-097 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF101 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0147046 RMSD=1.792e-09 Dipole=-0.3399687,0.2101457,-0.7322083 Quadrupole=44.0821545,-15.6210365,-28.461118,29.1487756,-2.2546579,-4.8329925 PG=C01 [X(B1F3H13O6)] 0 -0.3928108436 -0.0158362942 0.3054091775 0 -0.2518981699 -1.3816799669 0.0345626665 0 0.2554842204 0.2997997825 1.5322838912 0 0.2694989701 0.7360584687 -0.7337022895 0 -1.8043185238 0.3090449038 0.3576618736 0 -2.6852351192 -0.3180831375 -0.5510394952 0 1.9545931512 0.7760139694 -0.7692518581 0 2.0090958107 -0.3450076892 1.8427273481 0 4.4423966676 3.189305913 0.2505478281 0 -5.4799331904 -2.509893315 0.1416518021 0 2.9281952742 0.6957562835 -0.6215401893 0 3.3357501925 1.6376547323 -0.5836482129 0 -3.3774978636 -0.7947344121 -1.2007202376 0 -3.8419761514 -1.5692664341 -0.706055275 0 3.028009595 0.2364692541 0.2982035048 0 -2.8957686919 -1.1618904023 -1.9586897904 0 3.9212279787 3.0472161549 -0.5517673841 0 4.5378501757 3.1849096432 -1.2842058124 0 2.9647927554 -0.4075666938 1.6658073919 0 3.1613695018 -1.3531959473 1.6216212865 0 -4.5423026665 -2.7076311784 0.0085089859 0 -4.1782330103 -2.831893747 0.896121777 0 -1.9761300577 1.2558180741 0.438345764 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 scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.3928,-.0158,.3054;-.2519,-1.3817,.0346;.2555,.2998,1.5323;.2695,.7361,-.7337;-1.8043,.309,.3577;-2.6852,-.3181,-.551;1.9546,.776,-.7693;2.0091,-.345,1.8427;4.4424,3.1893,.2505;-5.4799,-2.5099,.1417;2.9282,.6958,-.6215;3.3357,1.6377,-.5836;-3.3775,-.7947,-1.2007;-3.842,-1.5693,-.7061;3.028,.2365,.2982;-2.8958,-1.1619,-1.9587;3.9212,3.0472,-.5518;4.5378,3.1849,-1.2842;2.9648,-.4076,1.6658;3.1614,-1.3532,1.6216;-4.5423,-2.7076,.0085;-4.1782,-2.8319,.8961;-1.9761,1.2558,.4383; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF101 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 46 641.1917895600 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) -0.0190850270 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.399551 0.000000 1.423072 2.308242 0.000000 1.443521 2.312337 2.307642 0.000000 1.449356 2.317963 2.371204 2.382044 0.000000 2.465779 2.719430 3.656480 3.142457 1.412459 0.000000 2.700413 3.189101 2.900141 1.685943 3.951887 4.772072 0.000000 2.870689 3.075100 1.894018 3.291336 4.144313 5.269496 2.842903 0.000000 5.801308 6.555682 5.246173 4.939661 6.879595 7.984200 3.612912 4.576829 0.000000 5.667976 5.349456 6.536302 6.660212 4.637156 3.618590 8.179188 7.979094 11.443136 0.000000 3.520608 3.854764 3.455304 2.661366 4.848203 5.704686 0.988009 2.828524 3.044854 9.030796 0.000000 4.174521 4.729671 3.969265 3.199576 5.391806 6.330738 1.638435 3.402684 2.080426 9.769570 1.026991 0.000000 3.432705 3.411715 4.676096 3.982715 2.474222 1.062313 5.575357 6.203243 8.895477 3.027204 6.505288 7.166938 0.000000 3.915731 3.670472 5.029190 4.713758 2.968433 1.711005 6.253363 6.498473 9.601559 2.070336 7.139516 7.862511 1.029725 0.000000 3.430120 3.666839 3.035434 2.987273 4.833239 5.802578 1.607107 1.939550 3.274447 8.941594 1.032878 1.683950 6.658880 7.173975 0.000000 3.564321 3.318345 4.924818 3.888666 2.953032 1.654634 5.356888 6.259055 8.812622 3.592555 6.257586 6.968502 0.970250 1.621838 6.491543 0.000000 5.359848 6.113418 5.032817 4.325468 6.411437 7.414216 3.012194 4.571328 0.967221 10.942766 2.553497 1.526651 8.273640 9.033441 3.069298 8.134338 0.000000 6.089587 6.747932 5.881763 4.951641 7.154679 8.061107 3.569478 5.350946 1.537725 11.611194 3.037433 2.080823 8.859869 9.651836 3.671095 8.637609 0.967289 0.000000 3.643849 3.735901 2.803310 3.785516 4.996919 6.070027 2.889789 0.973946 4.138087 8.834943 2.539807 3.062775 6.970762 7.301190 1.512983 6.931967 4.215202 4.907441 0.000000 4.019097 3.764301 3.344330 4.274979 5.386900 6.322555 3.421421 1.546954 4.914794 8.843097 3.047023 3.720055 7.143828 7.383198 2.072741 7.038760 4.966350 5.561738 0.966855 0.000000 4.955017 4.490701 5.863897 5.963498 4.088863 3.077618 7.412850 7.201886 10.749757 0.967460 8.233368 9.016423 2.545227 1.515564 8.127809 2.995039 10.250050 10.901483 8.024551 7.986438 0.000000 4.754844 4.273349 5.465350 5.930340 3.973777 3.262294 7.307669 6.735258 10.535030 1.538614 8.077681 8.867160 3.031162 2.067430 7.855081 3.547334 10.112447 10.813226 7.582387 7.522145 0.967390 0.000000 2.035111 3.176856 2.662851 2.585865 0.965613 1.989693 4.139938 4.518513 6.706052 5.152208 5.048706 5.422762 2.975758 3.573813 5.108828 3.526589 6.242456 7.008603 5.355953 5.882261 4.741195 4.665641 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:.3717,.054,.3076;.8213,.7961,-.7906;-.3952,.8877,1.169;-.5031,-.9929,-.1641;1.5177,-.5032,.9983;2.6133,-.9711,.2395;-2.0498,-.5891,-.6998;-1.7329,2.0028,.4244;-5.352,-.7794,.7535;6.0374,.1992,.2356;-2.9069,-.1694,-.9554;-3.67,-.6498,-.4639;3.4651,-1.3039,-.3009;4.1902,-.5728,-.2918;-2.8418,.8074,-.6259;3.2086,-1.4679,-1.2222;-4.7889,-1.393,.2617;-5.3787,-1.8334,-.3659;-2.5688,2.1771,-.0441;-2.3529,2.8187,-.7344;5.2724,.4881,-.2815;4.9594,1.294,.1526;1.2775,-1.1131,1.7072; 1.7249663 0.3209165 0.2962508 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= 2.51D-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= 299 299 299 299 299 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.014704636584 -784.014704637 1 7.814022302530e+02 -3.129569998585e+03 9.229675991456e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT1108S Wed Jun 28 21:14:10 2023 -24.65619 -24.65078 -24.64668 -19.19383 -19.19254 -19.15721 -19.15645 -19.15141 -19.13868 -6.86489 -1.20630 -1.16377 -1.16106 -1.09570 -1.09478 -1.04325 -1.04309 -1.03676 -1.02429 -0.59885 -0.59135 -0.58955 -0.58757 -0.57921 -0.55632 -0.55565 -0.55523 -0.53777 -0.51018 -0.50245 -0.45671 -0.44871 -0.43314 -0.42808 -0.42334 -0.41506 -0.40907 -0.40240 -0.39953 -0.39150 -0.37782 -0.37509 -0.35622 -0.35505 -0.34850 -0.33950 -0.00880 0.00671 0.02421 0.02900 0.03906 0.06752 0.07614 0.09107 0.10858 0.10923 0.11761 0.12338 0.13057 0.14027 0.14201 0.14809 0.15442 0.15908 0.15965 0.16774 0.16885 0.17712 0.18478 0.18940 0.19565 0.20422 0.20701 0.21563 0.21995 0.23615 0.23898 0.24722 0.25078 0.25766 0.26177 0.26835 0.27258 0.27590 0.27985 0.29105 0.29752 0.30467 0.30720 0.31901 0.33369 0.33761 0.34046 0.34637 0.35253 0.36606 0.38418 0.42312 0.43788 0.46450 0.47183 0.47887 0.48022 0.49280 0.49699 0.50060 0.51622 0.52206 0.52474 0.53056 0.53669 0.55370 0.56540 0.58796 0.60967 0.61142 0.63110 0.63962 0.66629 0.75793 0.89108 0.90953 0.91482 0.91950 0.93356 0.94720 0.95813 0.96380 0.96822 0.99371 0.99838 1.00469 1.00661 1.02512 1.03210 1.05458 1.06474 1.09341 1.09795 1.15486 1.17195 1.19560 1.20553 1.21681 1.24515 1.26329 1.27156 1.27942 1.28777 1.31083 1.31664 1.32709 1.35866 1.36955 1.37679 1.38818 1.39237 1.39442 1.40844 1.42169 1.43418 1.44286 1.45589 1.46750 1.47099 1.48177 1.51656 1.53736 1.58949 1.59418 1.59721 1.61169 1.64461 1.65652 1.66785 1.68954 1.72255 1.73132 1.82167 1.84340 1.85277 1.87646 1.90994 1.95205 1.95414 1.96259 1.96718 2.00312 2.02613 2.04432 2.04815 2.05177 2.09347 2.12152 2.17794 2.20854 2.22444 2.25578 2.27997 2.32386 2.36981 2.38649 2.45335 2.52143 2.55221 2.55973 2.56281 2.58375 2.62011 2.65006 2.67465 2.73130 2.75120 2.77775 2.79523 2.80006 3.10129 3.10370 3.11807 3.12778 3.13812 3.16672 3.17146 3.18508 3.23613 3.24856 3.26471 3.27487 3.27965 3.28120 3.28606 3.31750 3.47782 3.50400 3.52554 3.65043 3.67742 3.70007 3.76958 3.78831 3.80036 3.81219 3.81642 3.82768 3.82841 3.83860 3.84640 3.85078 3.86268 3.86379 3.88541 3.89344 3.90960 3.96034 3.96896 4.08202 4.21531 4.22816 4.36092 4.63232 4.64834 4.93677 4.94416 4.96029 4.99907 5.06571 5.09468 5.26094 5.33165 5.34458 5.36550 5.51466 5.57760 5.57861 5.59452 5.65683 5.68553 5.75009 5.82776 6.27704 6.29385 6.35615 6.39037 6.41986 6.48175 6.53757 6.58092 6.62868 14.52921 49.82712 49.83190 49.86553 49.87554 49.89047 49.92547 66.82573 66.83070 66.83124 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 0.979074 -0.434557 -0.448419 -0.461751 -0.810344 0.593786 0.398814 0.342297 0.340063 0.344589 -0.643198 0.562709 -0.621898 0.550511 0.521213 0.365530 -0.645822 0.345466 -0.640627 0.332133 -0.641984 0.342713 0.329704 1.00000 0.6342 -1.8962 -0.7056 2.1203 59.0506 -48.2031 -57.1454 3.4260 10.3465 -0.4464 74.4832 -32.7705 -41.7128 3.4260 10.3465 -0.4464 -8.4054 21.7596 1.8239 -6.4188 -48.1566 21.3489 5.0673 -11.7344 -18.0461 13.8034 292.8582 -408.7463 -197.4543 438.0606 273.4943 7.0355 -18.6387 -9.0899 -8.2940 -480.6423 -542.9033 -93.7345 94.8885 57.3205 -31.7447 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-097 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF101 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0147046 RMSD=1.792e-09 Dipole=-0.3399687,0.2101457,-0.7322083 Quadrupole=44.0821545,-15.6210365,-28.461118,29.1487756,-2.2546579,-4.8329925 PG=C01 [X(B1F3H13O6)] 0 -0.3928108436 -0.0158362942 0.3054091775 0 -0.2518981699 -1.3816799669 0.0345626665 0 0.2554842204 0.2997997825 1.5322838912 0 0.2694989701 0.7360584687 -0.7337022895 0 -1.8043185238 0.3090449038 0.3576618736 0 -2.6852351192 -0.3180831375 -0.5510394952 0 1.9545931512 0.7760139694 -0.7692518581 0 2.0090958107 -0.3450076892 1.8427273481 0 4.4423966676 3.189305913 0.2505478281 0 -5.4799331904 -2.509893315 0.1416518021 0 2.9281952742 0.6957562835 -0.6215401893 0 3.3357501925 1.6376547323 -0.5836482129 0 -3.3774978636 -0.7947344121 -1.2007202376 0 -3.8419761514 -1.5692664341 -0.706055275 0 3.028009595 0.2364692541 0.2982035048 0 -2.8957686919 -1.1618904023 -1.9586897904 0 3.9212279787 3.0472161549 -0.5517673841 0 4.5378501757 3.1849096432 -1.2842058124 0 2.9647927554 -0.4075666938 1.6658073919 0 3.1613695018 -1.3531959473 1.6216212865 0 -4.5423026665 -2.7076311784 0.0085089859 0 -4.1782330103 -2.831893747 0.896121777 0 -1.9761300577 1.2558180741 0.438345764 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.3928,-.0158,.3054;-.2519,-1.3817,.0346;.2555,.2998,1.5323;.2695,.7361,-.7337;-1.8043,.309,.3577;-2.6852,-.3181,-.551;1.9546,.776,-.7693;2.0091,-.345,1.8427;4.4424,3.1893,.2505;-5.4799,-2.5099,.1417;2.9282,.6958,-.6215;3.3357,1.6377,-.5836;-3.3775,-.7947,-1.2007;-3.842,-1.5693,-.7061;3.028,.2365,.2982;-2.8958,-1.1619,-1.9587;3.9212,3.0472,-.5518;4.5378,3.1849,-1.2842;2.9648,-.4076,1.6658;3.1614,-1.3532,1.6216;-4.5423,-2.7076,.0085;-4.1782,-2.8319,.8961;-1.9761,1.2558,.4383; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF101 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 46 641.1917895600 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) -0.0190850270 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.399551 0.000000 1.423072 2.308242 0.000000 1.443521 2.312337 2.307642 0.000000 1.449356 2.317963 2.371204 2.382044 0.000000 2.465779 2.719430 3.656480 3.142457 1.412459 0.000000 2.700413 3.189101 2.900141 1.685943 3.951887 4.772072 0.000000 2.870689 3.075100 1.894018 3.291336 4.144313 5.269496 2.842903 0.000000 5.801308 6.555682 5.246173 4.939661 6.879595 7.984200 3.612912 4.576829 0.000000 5.667976 5.349456 6.536302 6.660212 4.637156 3.618590 8.179188 7.979094 11.443136 0.000000 3.520608 3.854764 3.455304 2.661366 4.848203 5.704686 0.988009 2.828524 3.044854 9.030796 0.000000 4.174521 4.729671 3.969265 3.199576 5.391806 6.330738 1.638435 3.402684 2.080426 9.769570 1.026991 0.000000 3.432705 3.411715 4.676096 3.982715 2.474222 1.062313 5.575357 6.203243 8.895477 3.027204 6.505288 7.166938 0.000000 3.915731 3.670472 5.029190 4.713758 2.968433 1.711005 6.253363 6.498473 9.601559 2.070336 7.139516 7.862511 1.029725 0.000000 3.430120 3.666839 3.035434 2.987273 4.833239 5.802578 1.607107 1.939550 3.274447 8.941594 1.032878 1.683950 6.658880 7.173975 0.000000 3.564321 3.318345 4.924818 3.888666 2.953032 1.654634 5.356888 6.259055 8.812622 3.592555 6.257586 6.968502 0.970250 1.621838 6.491543 0.000000 5.359848 6.113418 5.032817 4.325468 6.411437 7.414216 3.012194 4.571328 0.967221 10.942766 2.553497 1.526651 8.273640 9.033441 3.069298 8.134338 0.000000 6.089587 6.747932 5.881763 4.951641 7.154679 8.061107 3.569478 5.350946 1.537725 11.611194 3.037433 2.080823 8.859869 9.651836 3.671095 8.637609 0.967289 0.000000 3.643849 3.735901 2.803310 3.785516 4.996919 6.070027 2.889789 0.973946 4.138087 8.834943 2.539807 3.062775 6.970762 7.301190 1.512983 6.931967 4.215202 4.907441 0.000000 4.019097 3.764301 3.344330 4.274979 5.386900 6.322555 3.421421 1.546954 4.914794 8.843097 3.047023 3.720055 7.143828 7.383198 2.072741 7.038760 4.966350 5.561738 0.966855 0.000000 4.955017 4.490701 5.863897 5.963498 4.088863 3.077618 7.412850 7.201886 10.749757 0.967460 8.233368 9.016423 2.545227 1.515564 8.127809 2.995039 10.250050 10.901483 8.024551 7.986438 0.000000 4.754844 4.273349 5.465350 5.930340 3.973777 3.262294 7.307669 6.735258 10.535030 1.538614 8.077681 8.867160 3.031162 2.067430 7.855081 3.547334 10.112447 10.813226 7.582387 7.522145 0.967390 0.000000 2.035111 3.176856 2.662851 2.585865 0.965613 1.989693 4.139938 4.518513 6.706052 5.152208 5.048706 5.422762 2.975758 3.573813 5.108828 3.526589 6.242456 7.008603 5.355953 5.882261 4.741195 4.665641 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:.3717,.054,.3076;.8213,.7961,-.7906;-.3952,.8877,1.169;-.5031,-.9929,-.1641;1.5177,-.5032,.9983;2.6133,-.9711,.2395;-2.0498,-.5891,-.6998;-1.7329,2.0028,.4244;-5.352,-.7794,.7535;6.0374,.1992,.2356;-2.9069,-.1694,-.9554;-3.67,-.6498,-.4639;3.4651,-1.3039,-.3009;4.1902,-.5728,-.2918;-2.8418,.8074,-.6259;3.2086,-1.4679,-1.2222;-4.7889,-1.393,.2617;-5.3787,-1.8334,-.3659;-2.5688,2.1771,-.0441;-2.3529,2.8187,-.7344;5.2724,.4881,-.2815;4.9594,1.294,.1526;1.2775,-1.1131,1.7072; 1.7249663 0.3209165 0.2962508 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= 7.92D-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= 538 538 538 538 538 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.019656695591 -784.053143326312 -0.033486630721 -784.053294296129 -0.000150969817 -784.053446266555 -0.000151970426 -784.053454044366 -0.000007777810 -784.053454848643 -0.000000804278 -784.053454870876 -0.000000022233 -784.053454878826 -0.000000007950 -784.053454878840 -0.000000000014 -784.053454879 9 7.812903637627e+02 -3.129746517808e+03 9.232172346163e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 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. PT1132.700S Wed Jun 28 21:16:33 2023 -24.65442 -24.64886 -24.64466 -19.19326 -19.19191 -19.15692 -19.15613 -19.15109 -19.13705 -6.85466 -1.20252 -1.16090 -1.15788 -1.09455 -1.09372 -1.04216 -1.04201 -1.03553 -1.02182 -0.59681 -0.59001 -0.58840 -0.58610 -0.57674 -0.55516 -0.55440 -0.55383 -0.53471 -0.50721 -0.49938 -0.45593 -0.44822 -0.43256 -0.42720 -0.42235 -0.41428 -0.40913 -0.40259 -0.39882 -0.39053 -0.37706 -0.37407 -0.35649 -0.35533 -0.34864 -0.33903 -0.00959 0.00636 0.02362 0.02835 0.03781 0.06612 0.07356 0.08811 0.10609 0.10718 0.11493 0.12115 0.12718 0.13767 0.14024 0.14429 0.15017 0.15221 0.15762 0.16408 0.16549 0.17475 0.18182 0.18634 0.18647 0.19994 0.20251 0.20849 0.21566 0.22656 0.23499 0.23881 0.24565 0.24996 0.25511 0.25920 0.26293 0.27238 0.27273 0.27979 0.28814 0.29641 0.30042 0.30809 0.32286 0.32677 0.33275 0.33624 0.34507 0.35415 0.36872 0.38798 0.40362 0.42176 0.42684 0.43631 0.45750 0.46329 0.47052 0.47354 0.48322 0.49047 0.49269 0.49585 0.50190 0.51065 0.51237 0.52340 0.54553 0.55408 0.56017 0.57361 0.58142 0.59931 0.60797 0.62153 0.63258 0.64064 0.64461 0.65999 0.67330 0.67723 0.69305 0.70197 0.71258 0.71951 0.72868 0.76454 0.77885 0.78978 0.79963 0.80879 0.81475 0.82720 0.83672 0.83753 0.84564 0.85210 0.87077 0.87581 0.89176 0.91223 0.92181 0.92936 0.94009 0.95734 0.97888 0.97971 0.98777 0.99591 0.99997 1.00739 1.02041 1.02434 1.02910 1.03979 1.05363 1.06631 1.08195 1.08443 1.09522 1.11009 1.12471 1.12920 1.13473 1.13784 1.14773 1.17206 1.17331 1.18222 1.20067 1.21016 1.21575 1.22188 1.22622 1.23846 1.24217 1.25159 1.27244 1.27939 1.28393 1.29370 1.29949 1.30508 1.32248 1.33056 1.33461 1.34360 1.34956 1.37580 1.38914 1.39490 1.42035 1.42711 1.43008 1.44432 1.44959 1.46441 1.47110 1.48380 1.50179 1.51427 1.52281 1.53557 1.54400 1.55618 1.56333 1.57811 1.58324 1.58625 1.60420 1.61311 1.63484 1.64644 1.64923 1.66406 1.67396 1.69967 1.71318 1.71993 1.72862 1.76471 1.78909 1.79777 1.80922 1.85081 1.86400 1.89616 1.91578 1.93354 1.96701 1.99285 2.02643 2.04342 2.10126 2.18732 2.18953 2.22185 2.23532 2.24994 2.25788 2.31873 2.34751 2.45960 2.51705 2.53938 2.58999 2.65737 2.65995 2.68089 2.69592 2.70754 2.72376 2.74066 2.74805 2.76841 2.78115 2.81004 2.84957 2.88361 2.90740 2.93202 2.96311 3.00101 3.00945 3.11081 3.11866 3.13687 3.14369 3.15181 3.17130 3.19056 3.22359 3.23216 3.25947 3.27287 3.28344 3.30137 3.32195 3.32743 3.33600 3.35409 3.37973 3.39488 3.39886 3.43211 3.43898 3.45140 3.45831 3.46631 3.49434 3.50049 3.53669 3.56827 3.59489 3.64985 3.65236 3.71263 3.72299 3.79460 3.85000 3.86420 3.94983 3.95796 3.97594 3.98064 4.01103 4.01544 4.01807 4.04055 4.07802 4.09653 4.13443 4.16380 4.16892 4.21067 4.21353 4.22940 4.29912 4.32690 4.33016 4.35219 4.37310 4.52425 4.54587 4.55515 4.58759 4.61260 4.63316 4.63823 4.66072 4.67473 4.70638 4.72034 4.72952 4.73980 4.74138 4.76062 4.76368 4.77780 4.81721 4.86477 4.87137 4.88328 4.89369 4.91327 4.92584 4.94150 4.96257 4.98308 5.00809 5.01516 5.05322 5.07833 5.08762 5.09808 5.10073 5.11628 5.12127 5.14207 5.14504 5.15904 5.16472 5.18770 5.21642 5.21802 5.23110 5.25212 5.26707 5.27460 5.27861 5.28900 5.31999 5.38740 5.39826 5.40207 5.41004 5.41696 5.43717 5.44086 5.48782 5.49673 5.50297 5.57395 5.57502 5.57577 5.59951 5.60406 5.62522 5.62973 5.65947 5.66781 5.70316 5.71603 5.71643 5.73636 5.75593 5.82696 5.84830 5.89226 5.91936 5.93437 6.12010 6.37250 6.41753 6.44561 6.49998 6.54395 6.55267 6.64395 6.64821 6.65367 6.66201 6.67544 6.67953 6.69160 6.70625 6.72195 6.74754 6.79453 6.79807 6.81358 6.86752 6.88103 6.93102 6.94252 6.94957 6.96849 6.97149 6.99586 7.00626 7.02686 7.03628 7.08090 7.09138 7.14142 7.15183 7.21223 7.32232 7.34206 7.37765 7.43476 7.44869 7.66784 8.03795 8.04324 14.36177 14.36644 14.37492 14.37679 14.38187 14.38552 14.39044 14.39871 14.40022 14.40538 14.40738 14.41305 14.42960 14.44033 14.44864 14.47341 14.47926 14.54044 14.64086 14.64218 14.66414 14.68097 14.78967 14.82555 14.91977 14.92484 14.96732 15.04180 15.04342 15.04749 16.00773 19.33291 19.33471 19.34554 19.35887 19.37941 19.39769 19.39958 19.41509 19.44996 19.48069 19.52822 19.55327 19.56440 19.61644 19.63743 49.93976 49.94109 49.98626 50.00996 50.02957 50.16165 66.97135 67.05444 67.06487 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 1.282096 -0.473910 -0.458543 -0.508647 -1.069213 0.757125 0.437206 0.386203 0.308442 0.313045 -0.796597 0.666462 -0.733017 0.657958 0.654947 0.311927 -0.633064 0.313622 -0.705376 0.296389 -0.628757 0.311185 0.310518 1.00000 0.6396 -1.9944 -0.7404 2.2214 59.1004 -47.7194 -56.6869 3.1254 9.7986 -0.4385 74.2023 -32.6174 -41.5850 3.1254 9.7986 -0.4385 -4.6309 20.6784 1.4939 -6.9972 -48.2058 19.2100 4.7802 -11.5908 -17.6740 13.4035 270.8323 -407.2748 -196.2047 423.3775 258.0660 5.4220 -18.7405 -9.1192 -8.1076 -474.5000 -538.0265 -93.4128 92.7732 55.9951 -31.1123 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-097 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF101 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0534549 RMSD=7.257e-09 Dipole=-0.3480001,0.225932,-0.7692133 Quadrupole=43.8008347,-15.4834386,-28.3173961,29.1046817,-1.8590314,-4.6571101 PG=C01 [X(B1F3H13O6)] 0 -0.3928108436 -0.0158362942 0.3054091775 0 -0.2518981699 -1.3816799669 0.0345626665 0 0.2554842204 0.2997997825 1.5322838912 0 0.2694989701 0.7360584687 -0.7337022895 0 -1.8043185238 0.3090449038 0.3576618736 0 -2.6852351192 -0.3180831375 -0.5510394952 0 1.9545931512 0.7760139694 -0.7692518581 0 2.0090958107 -0.3450076892 1.8427273481 0 4.4423966676 3.189305913 0.2505478281 0 -5.4799331904 -2.509893315 0.1416518021 0 2.9281952742 0.6957562835 -0.6215401893 0 3.3357501925 1.6376547323 -0.5836482129 0 -3.3774978636 -0.7947344121 -1.2007202376 0 -3.8419761514 -1.5692664341 -0.706055275 0 3.028009595 0.2364692541 0.2982035048 0 -2.8957686919 -1.1618904023 -1.9586897904 0 3.9212279787 3.0472161549 -0.5517673841 0 4.5378501757 3.1849096432 -1.2842058124 0 2.9647927554 -0.4075666938 1.6658073919 0 3.1613695018 -1.3531959473 1.6216212865 0 -4.5423026665 -2.7076311784 0.0085089859 0 -4.1782330103 -2.831893747 0.896121777 0 -1.9761300577 1.2558180741 0.438345764