Gaussian 16 GINC-FUENTE LAMSABHI Optimization basicity/ CONF66 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:.4609,-.1505,-.6165;.2052,-1.5143,-.7807;-.5933,.5676,-1.242;.5021,.1596,.7432;1.7436,.2522,-1.1923;-2.1358,.7923,-.4292;2.8753,-.3704,-.6799;1.8254,-3.018,.2189;-3.7945,3.4758,-.9831;-1.9697,1.3939,2.9259;3.716,-.9041,-.2878;4.0268,-.4365,.5023;-2.9144,.8784,.1626;-3.3151,1.83,.0535;3.3658,-1.8387,.0121;-2.5613,.7575,1.1346;-3.9083,3.1726,-.0748;-4.8633,3.1001,.0437;2.771,-3.1252,.3865;3.0593,-3.7939,-.247;-1.9944,.5424,2.4723;-1.0679,.3321,2.2927;1.7687,.1707,-2.1538; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141343/Gau-17708.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141343/" 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/ CONF66 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 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3973 1.4207 1.3952 1.4625 1.758 1.3895 0.9653 0.9818 1.0702 0.9662 0.9643 0.965 0.9693 1.0422 1.0383 1.0412 1.4734 1.4659 1.4688 0.965 0.9652 0.9668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.8053 109.6857 112.517 109.7977 109.7723 107.2546 120.8047 116.4735 113.0671 107.9523 108.0578 106.7806 107.8019 108.8456 106.4699 109.5944 108.7225 104.8354 108.6253 104.8007 104.7987 108.6164 107.9875 104.7579 103.4438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 22 8 10 1 1 22 8 10 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.3472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.7824 179.392 175.6504 176.6639 180.6231 179.051 181.4146 178.6631 180.8913 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 80.2789 -39.1699 -156.8416 -59.8293 66.068 -179.881 -53.9837 60.8748 -173.2279 139.1618 22.9053 -86.7231 28.6619 145.8108 -98.8041 -4.3644 106.4947 110.8696 -138.2713 33.0809 146.6455 149.3947 -97.0407 106.4067 -4.0036 -10.9086 -121.3188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 652.1687308686 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= 2.99D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 49 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00140 0.00221 0.00480 0.00784 0.01123 0.01359 0.01784 0.02095 0.02369 0.02546 0.02723 0.03059 0.03222 0.03568 0.04065 0.04341 0.04585 0.05061 0.05279 0.05834 0.05957 0.06465 0.06945 0.07117 0.08647 0.09936 0.10259 0.10729 0.11650 0.12155 0.12547 0.12707 0.12871 0.14184 0.15194 0.15600 0.16000 0.16163 0.16369 0.17698 0.18893 0.23261 0.25913 0.33091 0.34949 0.38125 0.40246 0.41713 0.42395 0.44960 0.46580 0.50522 0.53525 0.54148 0.54301 0.54453 0.54465 0.54601 0.54772 0.57345 0.99122 1.20118 -2.70635027e-08 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 2.68987 2.70542 2.67350 2.73673 3.23496 2.72422 1.82573 1.86363 1.99452 1.84071 1.82776 1.82700 1.83447 1.95405 1.94259 1.95480 2.87895 2.86064 2.85238 1.82762 1.82732 1.83945 1.87441 1.89231 1.96743 1.90877 1.93420 1.88588 2.08293 1.99132 1.96706 1.91980 1.89768 1.83220 1.89743 1.89810 1.84211 1.90641 1.94274 1.83866 1.94788 1.76356 1.84490 1.95056 1.95390 1.84625 1.76002 2.91123 3.02923 3.10639 2.96507 3.00120 3.17675 3.14061 3.17167 3.09123 3.16323 1.24336 -0.80670 -2.88396 -1.04454 1.16125 3.13724 -0.94016 1.04623 -3.03117 2.17530 0.17799 -1.54744 0.46080 2.53258 -1.74237 0.06899 1.99469 2.06461 -2.29286 0.03498 2.09410 2.03831 -2.18575 2.20689 0.26231 0.18903 -1.75556 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00000 0.00003 0.00034 -0.00034 -0.00000 -0.00003 0.00010 -0.00002 0.00000 -0.00000 0.00000 -0.00008 -0.00001 0.00000 0.00006 0.00028 -0.00004 0.00000 -0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00000 -0.00000 -0.00003 -0.00047 0.00007 0.00004 0.00007 0.00000 -0.00003 -0.00003 0.00003 0.00006 0.00012 -0.00040 -0.00001 -0.00002 0.00010 -0.00001 0.00002 0.00003 0.00000 0.00015 -0.00005 -0.00003 0.00015 -0.00002 -0.00007 -0.00013 0.00006 -0.00005 -0.00015 0.00011 -0.00086 -0.00086 -0.00082 -0.00032 -0.00014 -0.00037 -0.00019 -0.00035 -0.00016 0.00049 0.00035 0.00059 0.00051 0.00044 0.00037 -0.00032 -0.00030 -0.00034 -0.00032 0.00005 -0.00028 0.00021 -0.00012 0.00029 0.00018 0.00016 0.00005 0.00001 0.00001 0.00002 -0.00003 -0.00022 -0.00002 -0.00000 0.00003 0.00004 0.00001 0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00004 -0.00005 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00014 -0.00002 0.00001 0.00001 -0.00004 -0.00003 -0.00002 -0.00005 -0.00005 -0.00012 0.00016 0.00000 -0.00004 -0.00010 0.00001 -0.00001 -0.00003 -0.00000 -0.00003 0.00000 0.00003 -0.00018 0.00004 0.00006 -0.00017 0.00000 0.00003 0.00015 -0.00010 -0.00009 -0.00009 -0.00009 0.00006 0.00007 0.00006 0.00007 0.00005 0.00006 -0.00030 -0.00008 0.00004 -0.00001 0.00002 -0.00003 -0.00009 -0.00011 -0.00017 -0.00019 -0.00012 0.00001 -0.00031 -0.00017 0.00002 0.00006 0.00018 0.00022 -0.00001 -0.00002 0.00002 0.00000 0.00012 -0.00036 -0.00000 -0.00000 0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00000 0.00000 0.00002 0.00022 -0.00001 0.00000 -0.00000 -0.00000 0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00034 0.00006 0.00005 0.00007 -0.00004 -0.00006 -0.00005 -0.00002 0.00000 -0.00000 -0.00024 -0.00001 -0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00012 -0.00005 -0.00001 -0.00003 0.00003 -0.00001 -0.00030 0.00006 -0.00002 -0.00000 0.00002 -0.00095 -0.00095 -0.00091 -0.00026 -0.00007 -0.00031 -0.00012 -0.00030 -0.00011 0.00019 0.00026 0.00062 0.00050 0.00045 0.00034 -0.00041 -0.00042 -0.00051 -0.00051 -0.00008 -0.00027 -0.00010 -0.00029 0.00031 0.00024 0.00033 0.00026 2.68986 2.70540 2.67351 2.73674 3.23508 2.72386 1.82572 1.86363 1.99466 1.84070 1.82777 1.82700 1.83448 1.95399 1.94259 1.95480 2.87897 2.86086 2.85238 1.82763 1.82731 1.83945 1.87444 1.89230 1.96744 1.90877 1.93421 1.88585 2.08260 1.99138 1.96711 1.91987 1.89764 1.83214 1.89738 1.89808 1.84212 1.90641 1.94250 1.83865 1.94782 1.76356 1.84489 1.95057 1.95390 1.84625 1.76013 2.91117 3.02923 3.10636 2.96510 3.00119 3.17645 3.14067 3.17165 3.09122 3.16324 1.24241 -0.80765 -2.88487 -1.04480 1.16118 3.13693 -0.94028 1.04593 -3.03127 2.17549 0.17825 -1.54682 0.46130 2.53304 -1.74203 0.06857 1.99428 2.06410 -2.29338 0.03490 2.09383 2.03821 -2.18604 2.20720 0.26254 0.18936 -1.75529 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.001443 0.000512 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.287802e-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 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4234 1.4316 1.4148 1.4482 1.7119 1.4416 0.9661 0.9862 1.0555 0.9741 0.9672 0.9668 0.9708 1.034 1.028 1.0344 1.5235 1.5138 1.5094 0.9671 0.967 0.9734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.3955 108.4216 112.7255 109.3645 110.8215 108.053 119.3432 114.0941 112.7042 109.9966 108.7291 104.9772 108.7149 108.7532 105.5453 109.2291 111.3107 105.3475 111.6051 101.0445 105.7048 111.759 111.95 105.7822 100.8415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 5 13 11 13 3 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 22 8 10 1 1 22 8 10 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 166.8009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.5622 177.9833 169.8863 171.9558 182.0146 179.9436 181.7234 177.1143 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 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 71.239 -46.2204 -165.2386 -59.8479 66.5346 179.7506 -53.867 59.9445 -173.673 124.6357 10.1978 -88.6617 26.4018 145.1062 -99.8304 3.9526 114.2875 118.2937 -131.3715 2.0039 119.9833 116.7864 -125.2342 126.4455 15.0291 10.8305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0196220843 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:.4609,-.1505,-.6165;.2052,-1.5143,-.7807;-.5933,.5676,-1.242;.5021,.1596,.7432;1.7436,.2522,-1.1923;-2.1358,.7923,-.4292;2.8753,-.3704,-.6799;1.8254,-3.018,.2189;-3.7945,3.4758,-.9831;-1.9697,1.3938,2.9259;3.716,-.9041,-.2878;4.0268,-.4365,.5023;-2.9144,.8784,.1626;-3.3151,1.83,.0535;3.3658,-1.8387,.0121;-2.5613,.7575,1.1346;-3.9083,3.1726,-.0748;-4.8633,3.1001,.0437;2.771,-3.1252,.3865;3.0593,-3.7939,-.247;-1.9944,.5424,2.4723;-1.0679,.3321,2.2927;1.7687,.1707,-2.1538; 0.000000 1.397304 0.000000 1.420713 2.277047 0.000000 1.395179 2.283067 2.303836 0.000000 1.462478 2.378333 2.358603 2.301264 0.000000 2.768912 3.305199 1.757952 2.955262 3.990422 0.000000 2.425163 2.906577 3.636871 2.817416 1.389524 5.150278 0.000000 3.283664 2.426009 4.565245 3.481788 3.562610 5.534425 2.986670 0.000000 5.602949 6.398417 4.332678 5.695508 6.411392 3.202990 7.705245 8.671673 0.000000 4.565210 5.189068 4.466393 3.521004 5.661364 3.412653 6.291882 6.418309 4.790113 0.000000 3.357292 3.597387 4.652590 3.538817 2.458740 6.094355 1.070247 2.880941 8.722070 6.923527 0.000000 3.748180 4.172828 5.039483 3.582796 2.925590 6.352564 1.651696 3.404463 8.870485 6.721700 0.969298 0.000000 3.613643 4.043102 2.730746 3.539318 4.891282 0.981763 5.982446 6.136041 2.972156 2.965547 6.880589 7.072819 0.000000 4.316148 4.926701 3.267986 4.223396 5.443449 1.643286 6.610561 7.067881 2.003251 3.201765 7.551646 7.696828 1.038269 0.000000 3.418131 3.274654 4.799796 3.567670 2.907576 6.114307 1.695773 1.950971 8.972447 6.885276 1.042193 1.625852 6.844458 7.622020 0.000000 3.608912 4.059893 3.091454 3.145669 4.919479 1.620986 5.841272 5.859681 3.659856 1.990958 6.647422 6.725172 1.041208 1.699177 6.567395 0.000000 5.516022 6.275846 4.374640 5.403669 6.459228 2.988818 7.676966 8.443064 0.964342 3.990817 8.648406 8.736405 2.511476 1.473400 8.833676 3.018219 0.000000 6.272928 6.903781 5.128288 6.158267 7.299952 3.604003 8.511954 9.066482 1.528974 4.426279 9.473541 9.578724 2.957772 2.002593 9.597476 3.460813 0.965015 0.000000 3.897575 3.246605 5.254266 4.008054 3.867102 6.331550 2.955877 0.966237 9.410330 7.024535 2.506221 2.969761 6.957180 7.855220 1.465943 6.638359 9.191716 9.856680 0.000000 4.490301 3.691538 5.775372 4.811402 4.358393 6.932233 3.455750 1.530222 10.018256 7.891167 2.963820 3.573470 7.594960 8.505948 1.995970 7.363079 9.854419 10.506185 0.965172 0.000000 4.006145 4.432884 3.969879 3.060879 5.242683 2.915693 5.872236 5.687280 4.877008 0.965019 6.505308 6.410413 2.508861 3.041860 6.360351 1.468758 4.131428 4.546529 6.364803 7.192914 0.000000 3.321675 3.804720 3.574214 2.212654 4.478395 2.959873 4.987860 4.888258 5.296046 1.530161 5.574334 5.454565 2.871492 3.508198 5.437981 1.937096 4.662750 5.208164 5.506699 6.364583 0.966842 0.000000 2.043770 2.677559 2.562865 3.161838 0.965330 4.313486 1.920811 3.975022 6.576041 6.424615 2.903252 3.538740 5.272435 5.785374 3.358500 5.468728 6.750044 7.575939 4.280206 4.584716 5.974989 5.276782 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:.5688,-.5589,.1536;1.0811,-.0534,1.3513;-.6436,-1.2369,.4515;.3183,.4908,-.7306;1.4968,-1.4735,-.5107;-2.1416,-.3452,.6779;2.735,-.9512,-.8639;3.1505,1.1993,1.1666;-4.9016,-1.7218,-.186;-2.6197,2.306,-1.4171;3.6912,-.5215,-1.0797;3.6381,-.0903,-1.9462;-2.8998,.2765,.727;-3.7276,-.1687,.2858;3.8567,.2187,-.365;-2.6254,1.1204,.1824;-4.9215,-.7691,-.3346;-5.7033,-.4614,.1401;3.9924,1.224,.6933;4.6442,.9118,1.333;-2.1537,2.2889,-.5722;-1.2425,2.0577,-.798;1.6479,-2.2866,-.0128; 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0.000000 1.423420 0.000000 1.431646 2.300917 0.000000 1.414753 2.302257 2.322563 0.000000 1.448218 2.390854 2.370846 2.317053 0.000000 2.716994 3.168097 1.711865 2.959342 3.965298 0.000000 2.424895 2.900081 3.677586 2.809704 1.441595 5.125930 0.000000 2.843416 1.895986 4.086014 3.126566 3.248959 4.897367 2.815038 0.000000 5.388052 6.267548 4.315990 5.161840 6.263614 3.256334 7.464719 7.881470 0.000000 4.345944 4.538927 4.481825 3.341342 5.601363 3.533174 6.049825 5.176142 4.749263 0.000000 3.314449 3.526048 4.652496 3.475842 2.493206 6.006637 1.055457 2.823349 8.377550 6.499886 0.000000 3.732098 4.132939 5.060869 3.543110 2.975260 6.316239 1.647529 3.414944 8.424386 6.421208 0.970761 0.000000 3.524310 3.813009 2.681095 3.501150 4.848460 0.986192 5.915320 5.398681 3.051237 3.067250 6.732003 6.986641 0.000000 4.185135 4.698753 3.225548 4.026693 5.394119 1.637424 6.515258 6.285496 2.080264 3.333592 7.365468 7.536096 1.027977 0.000000 3.291525 3.115549 4.699770 3.412581 2.879653 5.883741 1.657506 1.950716 8.490168 6.127875 1.034037 1.629653 6.524832 7.254277 0.000000 3.419838 3.618089 2.990573 3.061788 4.812248 1.609172 5.676333 4.935356 3.611105 2.074614 6.381090 6.557419 1.034436 1.681437 6.087737 0.000000 5.400155 6.106027 4.396053 5.101612 6.451473 3.034669 7.595619 7.667818 0.967211 4.146899 8.463504 8.527030 2.550833 1.523473 8.459627 3.034594 0.000000 6.152063 6.753848 5.055882 5.958768 7.229141 3.610003 8.417991 8.367827 1.538185 4.835669 9.302939 9.413169 3.042374 2.083593 9.269311 3.634063 0.967137 0.000000 3.565736 2.820274 4.904023 3.662883 3.710334 5.770875 2.892782 0.974061 8.643104 5.710899 2.537484 3.036484 6.261772 7.112813 1.513785 5.730795 8.447964 9.187283 0.000000 4.258901 3.339699 5.527654 4.544164 4.313758 6.428271 3.481532 1.547171 9.419289 6.536832 3.050673 3.663624 6.930591 7.829488 2.076499 6.452834 9.214151 9.912521 0.966974 0.000000 3.609505 3.649883 3.767406 2.808136 4.948532 2.890298 5.449297 4.401718 4.768518 0.966805 5.941908 5.993014 2.537662 3.078295 5.521603 1.509416 4.197282 4.868737 5.032643 5.815819 0.000000 2.877386 3.089358 3.297925 1.895325 4.119474 2.868565 4.538659 3.767073 4.918606 1.547297 5.023560 5.040622 2.840513 3.397985 4.666094 1.943850 4.519028 5.296453 4.347903 5.198100 0.973397 0.000000 2.027519 2.684751 2.570491 3.176839 0.966133 4.266232 1.991020 3.654262 6.611639 6.352830 2.970910 3.611371 5.209927 5.772793 3.369288 5.326541 6.843909 7.548329 4.154731 4.584878 5.636825 4.880333 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:.5437,-.6687,.2109;.9898,.2179,1.2312;-.6553,-1.2939,.6812;.2535,.0914,-.9465;1.5376,-1.6613,-.1417;-2.0926,-.3713,.797;2.7751,-1.107,-.6311;2.521,1.2707,.8544;-4.6786,-1.4298,-.8751;-2.0405,2.5005,-1.2605;3.6583,-.607,-.921;3.6284,-.4514,-1.8787;-2.7929,.3222,.7635;-3.5943,-.0427,.233;3.6208,.3051,-.4353;-2.3743,1.1143,.2465;-4.7975,-.5194,-.5708;-5.6019,-.5319,-.0341;3.3389,1.5373,.3976;3.9996,1.6587,1.0931;-1.5762,2.1699,-.4796;-.8344,1.6381,-.818;1.7151,-2.2828,.5764; 1.5283551 0.4090972 0.3699192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.54D-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= 306 306 306 306 306 MxSgAt= 23 MxSgA2= 23. 1 -1.07103611e+00 -4.13363016e-01 -7.55830204e-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 0.006433279 0.002626574 -0.003437913 -0.000354252 -0.010504743 -0.000855396 -0.007099864 0.004953897 -0.002817228 -0.001304844 0.002193296 0.010492010 0.001236341 0.001121633 -0.001898706 0.001499637 -0.000026344 -0.001306179 -0.000855975 -0.000290810 -0.000217606 -0.003826991 0.001078557 -0.000009891 0.001118166 0.001772163 -0.003033780 -0.000441838 0.002236067 0.002186613 0.000957136 -0.000306928 0.001589288 0.001233003 0.000299684 0.000456775 -0.000123329 -0.000861503 0.000015889 0.000737021 -0.001789397 0.000436402 0.000985413 0.002333008 -0.001067039 -0.000873885 -0.000017111 -0.001886706 0.000385710 0.000725561 0.001343046 -0.002964969 0.000206295 0.000977612 0.000186370 -0.000844488 0.001166078 0.001230417 -0.002447074 -0.001057534 -0.000774942 -0.000904887 0.000880781 0.003685472 -0.001636957 -0.001282738 -0.001067076 0.000083507 -0.000673779 0.010504743 0.002659435 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.017160779968 -784.017161238067 -0.000000458099 -784.017161236865 0.000000001203 -784.017161243845 -0.000000006980 -784.017161243890 -0.000000000045 -784.017161244 5 7.814074539680e+02 -3.183535917899e+03 9.494152732461e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13700.200S Wed Jun 28 14:20:30 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.977712 -0.442887 -0.458792 -0.438723 -0.833023 0.376500 0.590245 0.340668 0.342729 0.331269 -0.641608 0.362322 -0.654937 0.565155 0.540115 0.540162 -0.637255 0.346234 -0.618102 0.340035 -0.617327 0.351676 0.337832 1.00000 -24.66033 -24.65543 -24.65245 -19.19671 -19.19327 -19.15687 -19.15191 -19.15188 -19.13958 -6.86897 -1.21105 -1.16983 -1.16439 -1.09803 -1.09621 -1.04370 -1.03868 -1.03737 -1.02516 -0.60101 -0.59537 -0.58977 -0.58290 -0.58089 -0.56004 -0.55612 -0.55304 -0.53620 -0.51320 -0.50845 -0.45774 -0.44828 -0.43341 -0.43034 -0.42672 -0.41801 -0.41448 -0.40769 -0.39921 -0.39856 -0.38283 -0.37687 -0.35549 -0.35088 -0.34833 -0.34083 -0.00931 0.00944 0.02141 0.03050 0.04613 0.06987 0.07872 0.09184 0.11042 0.11635 0.12346 0.12770 0.12907 0.13795 0.14414 0.15056 0.15237 0.16166 0.16550 0.17154 0.17432 0.18267 0.18416 0.19244 0.19401 0.20835 0.21508 0.21803 0.22005 0.23513 0.23840 0.25057 0.25743 0.26159 0.26517 0.27298 0.27749 0.28159 0.28352 0.29573 0.30408 0.30675 0.32404 0.33302 0.33654 0.33791 0.35220 0.36353 0.38162 0.39539 0.40477 0.41536 0.45262 0.46626 0.47709 0.47986 0.48664 0.49656 0.50231 0.50319 0.51102 0.52064 0.52341 0.53111 0.53884 0.55663 0.56182 0.58679 0.61406 0.62573 0.64873 0.66033 0.67713 0.75721 0.88621 0.90464 0.91599 0.93427 0.93908 0.95291 0.96460 0.97195 0.98044 0.99418 0.99747 1.00469 1.02516 1.03407 1.05537 1.06023 1.06822 1.08611 1.09335 1.16236 1.17560 1.18082 1.20938 1.21801 1.23725 1.25408 1.27245 1.28823 1.30183 1.30334 1.32853 1.35337 1.36820 1.37395 1.37773 1.38671 1.40083 1.41508 1.41979 1.42844 1.43884 1.44137 1.44753 1.46416 1.47309 1.48817 1.53849 1.57024 1.59022 1.59346 1.60792 1.61784 1.62847 1.65532 1.66279 1.71810 1.72367 1.77072 1.79288 1.81776 1.84777 1.86306 1.92106 1.93880 1.96185 1.97539 1.99279 2.00113 2.01778 2.04510 2.05017 2.11996 2.14185 2.17539 2.17773 2.20665 2.25190 2.26854 2.29337 2.36669 2.37559 2.39492 2.45986 2.54336 2.56219 2.56909 2.59864 2.62066 2.66922 2.68209 2.70545 2.72762 2.76139 2.77713 2.80496 2.80692 3.10291 3.10792 3.11732 3.12208 3.12921 3.13258 3.18015 3.19440 3.21289 3.24913 3.25865 3.27769 3.28112 3.29033 3.31402 3.32430 3.47033 3.49267 3.50388 3.65423 3.67098 3.68815 3.76708 3.79218 3.79243 3.80923 3.81585 3.81781 3.83197 3.84497 3.85262 3.85737 3.86629 3.87017 3.87990 3.90308 3.91924 3.94103 3.96310 4.08264 4.20265 4.23023 4.35483 4.63306 4.65341 4.94027 4.95133 4.95797 5.01310 5.10083 5.10816 5.25128 5.32471 5.35017 5.37336 5.51774 5.57905 5.60056 5.60775 5.65255 5.68307 5.74900 5.76134 6.29407 6.32317 6.35561 6.41213 6.44087 6.51139 6.56468 6.59577 6.63076 14.52992 49.82668 49.83336 49.86529 49.87664 49.88954 49.93208 66.82358 66.83260 66.84175 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 0.962308 -0.445681 -0.449543 -0.427910 -0.790219 0.382705 0.562913 0.338976 0.342637 0.338891 -0.582641 0.368555 -0.636386 0.568871 0.517878 0.528356 -0.650449 0.346603 -0.648776 0.342800 -0.645619 0.338406 0.337327 1.00000 -7.68842011e-01 -6.10882589e-01 -1.00599090e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9542 -1.5527 -2.5570 3.5732 29.2870 -51.9974 -52.2816 6.7982 1.6820 -2.7759 54.2843 -27.0001 -27.2843 6.7982 1.6820 -2.7759 -142.1004 -15.2938 -18.3126 -17.8008 -38.8954 -5.0379 31.3018 6.2181 -5.0002 13.8100 -603.9730 -520.1031 -210.3352 382.5228 -43.4784 -21.4329 -37.5047 -29.0670 -3.2906 -357.7348 -337.5631 -95.5411 61.2264 78.6394 2.0116 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0171612 6.851E-9 1.817E-5 21.5843697,-3.1440843,-18.4402854,-29.0435985,-0.1788987,1.2454764 C01 [X(B1F3H13O6)] -0.0721476 1.4002988 0.1013478 0.000007074 -0.000015012 -0.000011753 -0.000000051 -0.000017609 0.000021571 -0.000020443 -0.000011874 -0.000004582 0.000006799 0.000017931 0.000002258 -0.000008164 -0.000021779 -0.000006335 0.000007887 -0.000023682 -0.000009569 -0.000025515 0.000009464 -0.000016735 0.000005124 0.000019334 0.000030141 -0.000013893 -0.000019345 -0.000040663 0.000008116 0.000038609 0.000001816 0.000030415 0.000003530 0.000003538 -0.000002358 0.000023304 -0.000016497 -0.000017109 -0.000026317 0.000002479 -0.000009635 -0.000005792 -0.000007897 -0.000002910 0.000006153 0.000011537 0.000003652 0.000010569 0.000010246 -0.000005212 -0.000010742 -0.000025233 -0.000016138 -0.000026375 -0.000025690 0.000024698 0.000018412 0.000035509 0.000019415 0.000014821 0.000043629 0.000005670 0.000021713 0.000010546 0.000015908 0.000025958 -0.000000520 -0.000013331 -0.000031269 -0.000007797 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:.4745,-.0514,-.7344;.2,-1.4407,-.5907;-.6338,.5346,-1.4256;.5777,.5197,.5559;1.7139,.204,-1.4387;-2.1332,.7023,-.6169;2.8799,-.352,-.7987;1.4571,-2.4755,.3806;-3.3728,3.7048,-.3888;-1.7989,.6617,2.9002;3.6618,-.8434,-.2878;4.0345,-.2353,.3707;-2.8776,.7233,.0296;-3.2479,1.6811,.0764;3.2059,-1.6289,.2065;-2.4592,.4748,.9424;-3.8165,3.0882,.2098;-4.7511,3.1194,-.0371;2.3104,-2.6987,.7941;2.539,-3.5784,.4642;-1.6775,.0497,2.1617;-.7652,.187,1.8513;1.681,-.073,-2.3637; Gaussian 16 GINC-FUENTE LAMSABHI Optimization basicity/ CONF66 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:.4745,-.0514,-.7344;.2,-1.4407,-.5907;-.6338,.5346,-1.4256;.5777,.5197,.5559;1.7139,.204,-1.4387;-2.1332,.7023,-.6169;2.8799,-.352,-.7987;1.4571,-2.4755,.3806;-3.3728,3.7048,-.3888;-1.7989,.6617,2.9002;3.6618,-.8434,-.2878;4.0345,-.2353,.3707;-2.8776,.7233,.0296;-3.2479,1.6811,.0764;3.2059,-1.6289,.2065;-2.4592,.4748,.9424;-3.8165,3.0882,.2098;-4.7511,3.1194,-.0371;2.3104,-2.6987,.7941;2.539,-3.5784,.4642;-1.6775,.0497,2.1617;-.7652,.187,1.8513;1.681,-.073,-2.3637; Optimization basicity/ CONF66 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/CONF66/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4234 1.4316 1.4148 1.4482 1.7119 1.4416 0.9661 0.9862 1.0555 0.9741 0.9672 0.9668 0.9708 1.034 1.028 1.0344 1.5235 1.5138 1.5094 0.9671 0.967 0.9734 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.3955 108.4216 112.7255 109.3645 110.8215 108.053 119.3432 114.0941 112.7042 109.9966 108.7291 104.9772 108.7149 108.7532 105.5453 109.2291 111.3107 105.3475 111.6051 101.0445 105.7048 111.759 111.95 105.7822 100.8415 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 22 8 10 1 1 22 8 10 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 166.8009 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.5622 177.9833 169.8863 171.9558 182.0146 179.9436 181.7234 177.1143 181.2396 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 71.239 -46.2204 -165.2386 -59.8479 66.5346 179.7506 -53.867 59.9445 -173.673 124.6357 10.1978 -88.6617 26.4018 145.1062 -99.8304 3.9526 114.2875 118.2937 -131.3715 2.0039 119.9833 116.7864 -125.2342 126.4455 15.0291 10.8305 -100.5859 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00073 0.00102 0.00236 0.00297 0.00725 0.00821 0.00929 0.01073 0.01119 0.01278 0.01567 0.01819 0.01978 0.02170 0.02316 0.02426 0.02550 0.02635 0.02867 0.02949 0.03393 0.03683 0.03887 0.04165 0.04231 0.04362 0.04578 0.05073 0.05317 0.05995 0.06857 0.07528 0.07779 0.08214 0.08360 0.08565 0.08897 0.09136 0.09792 0.10732 0.13933 0.17109 0.18836 0.24146 0.26079 0.29085 0.30793 0.34155 0.34738 0.35853 0.38471 0.44187 0.48436 0.48537 0.50949 0.52058 0.52162 0.52178 0.52234 0.52387 0.76215 0.82301 Angle between quadratic step and forces= 83.41 degrees. 1 2 3 0.00967879 0.00004596 0.00000000 0.00002173 0.00000073 0.00000073 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 2.68987 2.70542 2.67350 2.73673 3.23496 2.72422 1.82573 1.86363 1.99452 1.84071 1.82776 1.82700 1.83447 1.95405 1.94259 1.95480 2.87895 2.86064 2.85238 1.82762 1.82732 1.83945 1.87441 1.89231 1.96743 1.90877 1.93420 1.88588 2.08293 1.99132 1.96706 1.91980 1.89768 1.83220 1.89743 1.89810 1.84211 1.90641 1.94274 1.83866 1.94788 1.76356 1.84490 1.95056 1.95390 1.84625 1.76002 2.91123 3.02923 3.10639 2.96507 3.00120 3.17675 3.14061 3.17167 3.09123 3.16323 1.24336 -0.80670 -2.88396 -1.04454 1.16125 3.13724 -0.94016 1.04623 -3.03117 2.17530 0.17799 -1.54744 0.46080 2.53258 -1.74237 0.06899 1.99469 2.06461 -2.29286 0.03498 2.09410 2.03831 -2.18575 2.20689 0.26231 0.18903 -1.75556 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00008 0.00004 -0.00016 -0.00123 0.00019 -0.00003 0.00015 -0.00000 0.00004 0.00000 -0.00002 0.00007 0.00014 0.00007 -0.00015 -0.00019 -0.00015 0.00069 -0.00001 0.00001 -0.00004 -0.00009 0.00012 -0.00001 -0.00026 0.00042 -0.00018 -0.00369 -0.00169 0.00041 0.00173 -0.00144 -0.00063 -0.00043 -0.00040 0.00008 0.00001 0.00038 0.00008 -0.00016 0.00001 -0.00007 -0.00008 0.00062 0.00028 0.00030 0.00078 -0.00042 0.00005 0.00016 -0.00022 -0.00188 0.00248 -0.00035 -0.00009 0.00044 -0.00496 -0.00490 -0.00478 -0.00619 -0.00488 -0.00636 -0.00504 -0.00617 -0.00486 -0.00300 -0.00267 0.01065 0.00856 0.00982 0.00772 -0.00722 -0.00735 -0.00954 -0.00968 -0.00182 -0.00161 -0.00197 -0.00176 0.00946 0.00854 0.00991 0.00899 0.00005 0.00008 0.00004 -0.00016 -0.00123 0.00019 -0.00003 0.00015 -0.00000 0.00004 0.00000 -0.00002 0.00007 0.00014 0.00007 -0.00015 -0.00019 -0.00015 0.00069 -0.00001 0.00001 -0.00004 -0.00009 0.00012 -0.00001 -0.00026 0.00042 -0.00018 -0.00369 -0.00169 0.00042 0.00173 -0.00144 -0.00063 -0.00044 -0.00040 0.00008 0.00001 0.00038 0.00008 -0.00016 0.00001 -0.00007 -0.00008 0.00062 0.00028 0.00030 0.00078 -0.00042 0.00005 0.00016 -0.00022 -0.00188 0.00249 -0.00035 -0.00009 0.00044 -0.00496 -0.00490 -0.00478 -0.00619 -0.00488 -0.00636 -0.00504 -0.00617 -0.00486 -0.00300 -0.00267 0.01065 0.00856 0.00982 0.00772 -0.00722 -0.00735 -0.00954 -0.00968 -0.00182 -0.00161 -0.00197 -0.00176 0.00946 0.00854 0.00991 0.00899 2.68993 2.70550 2.67353 2.73658 3.23372 2.72441 1.82570 1.86378 1.99452 1.84075 1.82777 1.82698 1.83455 1.95419 1.94267 1.95465 2.87876 2.86049 2.85307 1.82762 1.82733 1.83941 1.87431 1.89243 1.96742 1.90851 1.93462 1.88570 2.07925 1.98963 1.96748 1.92153 1.89624 1.83156 1.89699 1.89770 1.84219 1.90642 1.94312 1.83874 1.94771 1.76357 1.84483 1.95048 1.95452 1.84653 1.76031 2.91201 3.02882 3.10644 2.96523 3.00097 3.17487 3.14309 3.17133 3.09114 3.16367 1.23840 -0.81160 -2.88873 -1.05073 1.15637 3.13088 -0.94520 1.04006 -3.03602 2.17231 0.17532 -1.53679 0.46936 2.54240 -1.73465 0.06177 1.98734 2.05507 -2.30254 0.03315 2.09249 2.03633 -2.18751 2.21635 0.27085 0.19894 -1.74656 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.028080 0.009678 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.161278e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 668.7051062176 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) -0.0207867501 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.423420 0.000000 1.431646 2.300917 0.000000 1.414753 2.302257 2.322563 0.000000 1.448218 2.390854 2.370846 2.317053 0.000000 2.716994 3.168097 1.711865 2.959342 3.965298 0.000000 2.424895 2.900081 3.677586 2.809704 1.441595 5.125930 0.000000 2.843416 1.895986 4.086014 3.126566 3.248959 4.897367 2.815038 0.000000 5.388052 6.267548 4.315990 5.161840 6.263614 3.256334 7.464719 7.881470 0.000000 4.345944 4.538927 4.481825 3.341342 5.601363 3.533174 6.049825 5.176142 4.749263 0.000000 3.314449 3.526048 4.652496 3.475842 2.493206 6.006637 1.055457 2.823349 8.377550 6.499886 0.000000 3.732098 4.132939 5.060869 3.543110 2.975260 6.316239 1.647529 3.414944 8.424386 6.421208 0.970761 0.000000 3.524310 3.813009 2.681095 3.501150 4.848460 0.986192 5.915320 5.398681 3.051237 3.067250 6.732003 6.986641 0.000000 4.185135 4.698753 3.225548 4.026693 5.394119 1.637424 6.515258 6.285496 2.080264 3.333592 7.365468 7.536096 1.027977 0.000000 3.291525 3.115549 4.699770 3.412581 2.879653 5.883741 1.657506 1.950716 8.490168 6.127875 1.034037 1.629653 6.524832 7.254277 0.000000 3.419838 3.618089 2.990573 3.061788 4.812248 1.609172 5.676333 4.935356 3.611105 2.074614 6.381090 6.557419 1.034436 1.681437 6.087737 0.000000 5.400155 6.106027 4.396053 5.101612 6.451473 3.034669 7.595619 7.667818 0.967211 4.146899 8.463504 8.527030 2.550833 1.523473 8.459627 3.034594 0.000000 6.152063 6.753848 5.055882 5.958768 7.229141 3.610003 8.417991 8.367827 1.538185 4.835669 9.302939 9.413169 3.042374 2.083593 9.269311 3.634063 0.967137 0.000000 3.565736 2.820274 4.904023 3.662883 3.710334 5.770875 2.892782 0.974061 8.643104 5.710899 2.537484 3.036484 6.261772 7.112813 1.513785 5.730795 8.447964 9.187283 0.000000 4.258901 3.339699 5.527654 4.544164 4.313758 6.428271 3.481532 1.547171 9.419289 6.536832 3.050673 3.663624 6.930591 7.829488 2.076499 6.452834 9.214151 9.912521 0.966974 0.000000 3.609505 3.649883 3.767406 2.808136 4.948532 2.890298 5.449297 4.401718 4.768518 0.966805 5.941908 5.993014 2.537662 3.078295 5.521603 1.509416 4.197282 4.868737 5.032643 5.815819 0.000000 2.877386 3.089358 3.297925 1.895325 4.119474 2.868565 4.538659 3.767073 4.918606 1.547297 5.023560 5.040622 2.840513 3.397985 4.666094 1.943850 4.519028 5.296453 4.347903 5.198100 0.973397 0.000000 2.027519 2.684751 2.570491 3.176839 0.966133 4.266232 1.991020 3.654262 6.611639 6.352830 2.970910 3.611371 5.209927 5.772793 3.369288 5.326541 6.843909 7.548329 4.154731 4.584878 5.636825 4.880333 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:.5437,-.6687,.2109;.9898,.2179,1.2312;-.6553,-1.2939,.6812;.2535,.0914,-.9465;1.5376,-1.6613,-.1417;-2.0926,-.3713,.797;2.7751,-1.107,-.6311;2.521,1.2707,.8544;-4.6786,-1.4298,-.8751;-2.0405,2.5005,-1.2605;3.6583,-.607,-.921;3.6284,-.4514,-1.8787;-2.7929,.3222,.7635;-3.5943,-.0427,.233;3.6208,.3051,-.4353;-2.3743,1.1143,.2465;-4.7975,-.5194,-.5708;-5.6019,-.5319,-.0341;3.3389,1.5373,.3976;3.9996,1.6587,1.0931;-1.5762,2.1699,-.4796;-.8344,1.6381,-.818;1.7151,-2.2828,.5764; 1.5283551 0.4090972 0.3699192 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= 2.54D-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= 306 306 306 306 306 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017161243910 -784.017161244 1 7.814074755058e+02 -3.183535917699e+03 9.494152515089e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.87D+01 8.05D-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= 1.90D+00 1.38D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.77D-02 1.55D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 6.06D-05 8.01D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.58D-08 2.94D-05. 44 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.25D-10 7.54D-07. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.01D-13 2.71D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 6.00D-17 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.075 2.849 78.886 -1.093 -0.062 73.993 77.115 2.081 74.774 -1.127 -0.465 72.058 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2744.300S Wed Jun 28 14:26:18 2023 -24.66033 -24.65543 -24.65245 -19.19671 -19.19327 -19.15687 -19.15191 -19.15188 -19.13958 -6.86897 -1.21105 -1.16983 -1.16439 -1.09804 -1.09621 -1.04370 -1.03868 -1.03737 -1.02516 -0.60101 -0.59537 -0.58977 -0.58290 -0.58089 -0.56004 -0.55612 -0.55304 -0.53620 -0.51320 -0.50845 -0.45774 -0.44828 -0.43341 -0.43034 -0.42672 -0.41801 -0.41448 -0.40769 -0.39921 -0.39856 -0.38283 -0.37687 -0.35549 -0.35088 -0.34833 -0.34083 -0.00931 0.00944 0.02141 0.03050 0.04613 0.06987 0.07872 0.09184 0.11042 0.11635 0.12346 0.12770 0.12907 0.13795 0.14414 0.15056 0.15237 0.16166 0.16550 0.17154 0.17432 0.18267 0.18416 0.19244 0.19401 0.20835 0.21508 0.21803 0.22005 0.23513 0.23840 0.25057 0.25743 0.26159 0.26517 0.27298 0.27749 0.28159 0.28352 0.29573 0.30408 0.30675 0.32404 0.33302 0.33654 0.33791 0.35220 0.36353 0.38162 0.39539 0.40477 0.41536 0.45262 0.46626 0.47709 0.47986 0.48664 0.49656 0.50231 0.50319 0.51102 0.52064 0.52341 0.53111 0.53884 0.55663 0.56182 0.58679 0.61406 0.62573 0.64873 0.66033 0.67713 0.75721 0.88621 0.90464 0.91599 0.93427 0.93908 0.95291 0.96460 0.97195 0.98044 0.99418 0.99747 1.00469 1.02516 1.03407 1.05537 1.06024 1.06822 1.08611 1.09335 1.16236 1.17560 1.18082 1.20938 1.21801 1.23725 1.25408 1.27245 1.28823 1.30183 1.30334 1.32853 1.35337 1.36820 1.37395 1.37773 1.38671 1.40083 1.41508 1.41979 1.42844 1.43884 1.44137 1.44753 1.46415 1.47309 1.48817 1.53849 1.57024 1.59022 1.59346 1.60792 1.61784 1.62847 1.65532 1.66279 1.71810 1.72367 1.77072 1.79287 1.81776 1.84777 1.86306 1.92106 1.93880 1.96185 1.97539 1.99279 2.00113 2.01778 2.04509 2.05017 2.11996 2.14185 2.17539 2.17773 2.20665 2.25190 2.26854 2.29337 2.36669 2.37559 2.39492 2.45986 2.54336 2.56219 2.56909 2.59864 2.62066 2.66922 2.68209 2.70545 2.72762 2.76139 2.77713 2.80496 2.80692 3.10291 3.10792 3.11732 3.12208 3.12921 3.13258 3.18015 3.19440 3.21289 3.24913 3.25865 3.27769 3.28112 3.29033 3.31402 3.32430 3.47033 3.49267 3.50388 3.65423 3.67098 3.68815 3.76708 3.79218 3.79243 3.80923 3.81585 3.81781 3.83197 3.84497 3.85262 3.85737 3.86629 3.87017 3.87990 3.90308 3.91924 3.94103 3.96310 4.08264 4.20265 4.23023 4.35483 4.63306 4.65341 4.94027 4.95133 4.95797 5.01310 5.10083 5.10816 5.25128 5.32471 5.35017 5.37336 5.51774 5.57905 5.60056 5.60775 5.65255 5.68307 5.74900 5.76134 6.29407 6.32317 6.35561 6.41213 6.44087 6.51139 6.56468 6.59577 6.63076 14.52992 49.82668 49.83336 49.86529 49.87664 49.88954 49.93208 66.82358 66.83260 66.84175 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 0.962309 -0.445682 -0.449544 -0.427910 -0.790219 0.382705 0.562914 0.338975 0.342637 0.338891 -0.582643 0.368555 -0.636387 0.568871 0.517878 0.528357 -0.650449 0.346602 -0.648774 0.342799 -0.645620 0.338407 0.337328 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 0.962309 -0.445682 -0.449544 -0.427910 -0.452892 0.866704 0.843545 0.038790 0.033000 0.031678 1.00000 -7.68842687e-01 -6.10882181e-01 -1.00599349e+00 8.20748539e+01 2.84932654e+00 7.88859325e+01 -1.09285288e+00 -6.17012750e-02 7.39926251e+01 -16.0451 -0.0010 -0.0007 0.0003 9.6758 19.5328 26.7722 31.5065 36.8168 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 -784.0171612 6.227E-9 1.818E-5 0.1719906 0.1906822 -783.8264791 -783.8255349 -783.8940415 21.5843611,-3.1440834,-18.4402777,-29.0436022,-0.1788897,1.2454738 C01 [X(B1F3H13O6)] -0.0721471 1.4003007 0.1013496 2.4688922 -0.019322 -0.1037196 -0.0804983 2.2866749 -0.0161582 -0.1279305 -0.0172892 2.229226 -0.7212066 -0.0866469 0.0013276 -0.0449845 -1.3317492 0.1326508 -0.0131226 0.1438633 -0.6407652 -1.3622167 0.3178798 -0.1257292 0.2985359 -0.7043103 0.1112909 -0.1463424 0.1180783 -0.7705871 -0.6862885 -0.0099827 0.0626174 -0.0103975 -0.6868066 -0.2305009 0.1053637 -0.2588586 -1.2467346 -1.6450589 0.146165 0.1075181 0.117985 -0.8876227 0.2110966 0.1136391 0.20303 -1.0303193 0.8560572 -0.0839022 -0.2408118 -0.0573298 0.4005908 0.084108 -0.3212128 0.1002773 0.5923732 1.3016557 -0.4643262 0.5484422 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.4745,-.0514,-.7344;.2,-1.4407,-.5907;-.6338,.5346,-1.4256;.5777,.5197,.5559;1.7139,.204,-1.4387;-2.1332,.7023,-.6169;2.8799,-.352,-.7987;1.4571,-2.4755,.3806;-3.3728,3.7048,-.3888;-1.7989,.6617,2.9002;3.6618,-.8434,-.2878;4.0345,-.2353,.3707;-2.8776,.7233,.0296;-3.2479,1.6811,.0764;3.2059,-1.6289,.2065;-2.4592,.4748,.9424;-3.8165,3.0882,.2098;-4.7511,3.1194,-.0371;2.3104,-2.6987,.7941;2.539,-3.5784,.4642;-1.6775,.0497,2.1617;-.7652,.187,1.8513;1.681,-.073,-2.3637; 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:.4745,-.0514,-.7344;.2,-1.4407,-.5907;-.6338,.5346,-1.4256;.5777,.5197,.5559;1.7139,.204,-1.4387;-2.1332,.7023,-.6169;2.8799,-.352,-.7987;1.4571,-2.4755,.3806;-3.3728,3.7048,-.3888;-1.7989,.6617,2.9002;3.6618,-.8434,-.2878;4.0345,-.2353,.3707;-2.8776,.7233,.0296;-3.2479,1.6811,.0764;3.2059,-1.6289,.2065;-2.4592,.4748,.9424;-3.8165,3.0882,.2098;-4.7511,3.1194,-.0371;2.3104,-2.6987,.7941;2.539,-3.5784,.4642;-1.6775,.0497,2.1617;-.7652,.187,1.8513;1.681,-.073,-2.3637; 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/ CONF66 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 46 668.7051062176 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) -0.0207867501 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.423420 0.000000 1.431646 2.300917 0.000000 1.414753 2.302257 2.322563 0.000000 1.448218 2.390854 2.370846 2.317053 0.000000 2.716994 3.168097 1.711865 2.959342 3.965298 0.000000 2.424895 2.900081 3.677586 2.809704 1.441595 5.125930 0.000000 2.843416 1.895986 4.086014 3.126566 3.248959 4.897367 2.815038 0.000000 5.388052 6.267548 4.315990 5.161840 6.263614 3.256334 7.464719 7.881470 0.000000 4.345944 4.538927 4.481825 3.341342 5.601363 3.533174 6.049825 5.176142 4.749263 0.000000 3.314449 3.526048 4.652496 3.475842 2.493206 6.006637 1.055457 2.823349 8.377550 6.499886 0.000000 3.732098 4.132939 5.060869 3.543110 2.975260 6.316239 1.647529 3.414944 8.424386 6.421208 0.970761 0.000000 3.524310 3.813009 2.681095 3.501150 4.848460 0.986192 5.915320 5.398681 3.051237 3.067250 6.732003 6.986641 0.000000 4.185135 4.698753 3.225548 4.026693 5.394119 1.637424 6.515258 6.285496 2.080264 3.333592 7.365468 7.536096 1.027977 0.000000 3.291525 3.115549 4.699770 3.412581 2.879653 5.883741 1.657506 1.950716 8.490168 6.127875 1.034037 1.629653 6.524832 7.254277 0.000000 3.419838 3.618089 2.990573 3.061788 4.812248 1.609172 5.676333 4.935356 3.611105 2.074614 6.381090 6.557419 1.034436 1.681437 6.087737 0.000000 5.400155 6.106027 4.396053 5.101612 6.451473 3.034669 7.595619 7.667818 0.967211 4.146899 8.463504 8.527030 2.550833 1.523473 8.459627 3.034594 0.000000 6.152063 6.753848 5.055882 5.958768 7.229141 3.610003 8.417991 8.367827 1.538185 4.835669 9.302939 9.413169 3.042374 2.083593 9.269311 3.634063 0.967137 0.000000 3.565736 2.820274 4.904023 3.662883 3.710334 5.770875 2.892782 0.974061 8.643104 5.710899 2.537484 3.036484 6.261772 7.112813 1.513785 5.730795 8.447964 9.187283 0.000000 4.258901 3.339699 5.527654 4.544164 4.313758 6.428271 3.481532 1.547171 9.419289 6.536832 3.050673 3.663624 6.930591 7.829488 2.076499 6.452834 9.214151 9.912521 0.966974 0.000000 3.609505 3.649883 3.767406 2.808136 4.948532 2.890298 5.449297 4.401718 4.768518 0.966805 5.941908 5.993014 2.537662 3.078295 5.521603 1.509416 4.197282 4.868737 5.032643 5.815819 0.000000 2.877386 3.089358 3.297925 1.895325 4.119474 2.868565 4.538659 3.767073 4.918606 1.547297 5.023560 5.040622 2.840513 3.397985 4.666094 1.943850 4.519028 5.296453 4.347903 5.198100 0.973397 0.000000 2.027519 2.684751 2.570491 3.176839 0.966133 4.266232 1.991020 3.654262 6.611639 6.352830 2.970910 3.611371 5.209927 5.772793 3.369288 5.326541 6.843909 7.548329 4.154731 4.584878 5.636825 4.880333 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:.5437,-.6687,.2109;.9898,.2179,1.2312;-.6553,-1.2939,.6812;.2535,.0914,-.9465;1.5376,-1.6613,-.1417;-2.0926,-.3713,.797;2.7751,-1.107,-.6311;2.521,1.2707,.8544;-4.6786,-1.4298,-.8751;-2.0405,2.5005,-1.2605;3.6583,-.607,-.921;3.6284,-.4514,-1.8787;-2.7929,.3222,.7635;-3.5943,-.0427,.233;3.6208,.3051,-.4353;-2.3743,1.1143,.2465;-4.7975,-.5194,-.5708;-5.6019,-.5319,-.0341;3.3389,1.5373,.3976;3.9996,1.6587,1.0931;-1.5762,2.1699,-.4796;-.8344,1.6381,-.818;1.7151,-2.2828,.5764; 1.5283551 0.4090972 0.3699192 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= 2.54D-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= 306 306 306 306 306 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017161243905 -784.017161244 1 7.814074469051e+02 -3.183535908004e+03 9.494152704140e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT51.700S Wed Jun 28 14:26:25 2023 -24.66033 -24.65543 -24.65245 -19.19671 -19.19327 -19.15687 -19.15191 -19.15188 -19.13958 -6.86897 -1.21105 -1.16983 -1.16439 -1.09803 -1.09621 -1.04370 -1.03868 -1.03737 -1.02516 -0.60101 -0.59537 -0.58977 -0.58290 -0.58089 -0.56004 -0.55612 -0.55304 -0.53620 -0.51320 -0.50845 -0.45774 -0.44828 -0.43341 -0.43034 -0.42672 -0.41801 -0.41448 -0.40769 -0.39921 -0.39856 -0.38283 -0.37687 -0.35549 -0.35088 -0.34833 -0.34083 -0.00931 0.00944 0.02141 0.03050 0.04613 0.06987 0.07872 0.09184 0.11042 0.11635 0.12346 0.12770 0.12907 0.13795 0.14414 0.15056 0.15237 0.16166 0.16550 0.17154 0.17432 0.18267 0.18416 0.19244 0.19401 0.20835 0.21508 0.21803 0.22005 0.23513 0.23840 0.25057 0.25743 0.26159 0.26517 0.27298 0.27749 0.28159 0.28352 0.29573 0.30408 0.30675 0.32404 0.33302 0.33654 0.33791 0.35220 0.36353 0.38162 0.39539 0.40477 0.41536 0.45262 0.46626 0.47709 0.47986 0.48664 0.49656 0.50231 0.50319 0.51102 0.52064 0.52341 0.53111 0.53884 0.55663 0.56182 0.58679 0.61406 0.62573 0.64873 0.66033 0.67713 0.75721 0.88621 0.90464 0.91599 0.93427 0.93908 0.95291 0.96460 0.97195 0.98044 0.99418 0.99747 1.00469 1.02516 1.03407 1.05537 1.06023 1.06822 1.08611 1.09335 1.16236 1.17560 1.18082 1.20938 1.21801 1.23725 1.25408 1.27245 1.28823 1.30183 1.30334 1.32853 1.35337 1.36820 1.37395 1.37773 1.38671 1.40083 1.41508 1.41979 1.42844 1.43884 1.44137 1.44753 1.46416 1.47309 1.48817 1.53849 1.57024 1.59022 1.59346 1.60792 1.61784 1.62847 1.65532 1.66279 1.71810 1.72367 1.77072 1.79288 1.81776 1.84777 1.86306 1.92106 1.93880 1.96185 1.97539 1.99279 2.00113 2.01778 2.04510 2.05017 2.11996 2.14185 2.17539 2.17773 2.20665 2.25190 2.26854 2.29337 2.36669 2.37559 2.39492 2.45986 2.54336 2.56219 2.56909 2.59864 2.62066 2.66922 2.68209 2.70545 2.72762 2.76139 2.77713 2.80496 2.80692 3.10291 3.10792 3.11732 3.12208 3.12921 3.13258 3.18015 3.19440 3.21289 3.24913 3.25865 3.27769 3.28112 3.29033 3.31402 3.32430 3.47033 3.49267 3.50388 3.65423 3.67098 3.68815 3.76708 3.79218 3.79243 3.80923 3.81585 3.81781 3.83197 3.84497 3.85262 3.85737 3.86629 3.87017 3.87990 3.90308 3.91924 3.94103 3.96310 4.08264 4.20265 4.23023 4.35483 4.63306 4.65341 4.94027 4.95133 4.95797 5.01310 5.10083 5.10816 5.25128 5.32471 5.35017 5.37336 5.51774 5.57905 5.60056 5.60775 5.65255 5.68307 5.74900 5.76134 6.29407 6.32317 6.35561 6.41213 6.44088 6.51139 6.56468 6.59577 6.63076 14.52992 49.82668 49.83336 49.86529 49.87664 49.88954 49.93208 66.82358 66.83260 66.84176 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 0.962308 -0.445680 -0.449543 -0.427910 -0.790219 0.382704 0.562913 0.338976 0.342637 0.338890 -0.582641 0.368555 -0.636386 0.568871 0.517878 0.528356 -0.650450 0.346603 -0.648776 0.342800 -0.645618 0.338406 0.337327 1.00000 -1.9542 -1.5527 -2.5570 3.5732 29.2870 -51.9974 -52.2816 6.7982 1.6820 -2.7759 54.2843 -27.0001 -27.2843 6.7982 1.6820 -2.7759 -142.1004 -15.2938 -18.3126 -17.8008 -38.8955 -5.0378 31.3018 6.2181 -5.0002 13.8100 -603.9725 -520.1031 -210.3353 382.5228 -43.4784 -21.4328 -37.5047 -29.0670 -3.2906 -357.7348 -337.5631 -95.5411 61.2265 78.6395 2.0117 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF66 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0171612 RMSD=9.691e-09 Dipole=-0.0721479,1.4002978,0.1013467 Quadrupole=21.5843732,-3.1440829,-18.4402903,-29.0435974,-0.1789052,1.245479 PG=C01 [X(B1F3H13O6)] 0 0.4745263684 -0.0514244008 -0.7343670402 0 0.1999620822 -1.4407001658 -0.5906643722 0 -0.6337539317 0.5346355649 -1.4256397623 0 0.5777401603 0.519693679 0.5558639677 0 1.713888824 0.2040067508 -1.4386891729 0 -2.1331698907 0.7023459082 -0.6168721201 0 2.8798634546 -0.3519765706 -0.7987040679 0 1.4571382229 -2.4755302601 0.3806226478 0 -3.3728432806 3.7048289298 -0.3888027713 0 -1.7988942553 0.6617187283 2.9002190854 0 3.6618323854 -0.8434108962 -0.28781602 0 4.0345280419 -0.2352605598 0.3706888627 0 -2.8776382582 0.7232565309 0.0295836345 0 -3.2478963643 1.6810954374 0.0763743386 0 3.2059063951 -1.6288920671 0.2065360881 0 -2.4592179411 0.4747734936 0.9424022859 0 -3.8165417879 3.0881515434 0.2098109706 0 -4.7511113805 3.1194392726 -0.0370785509 0 2.310403288 -2.698667041 0.794074703 0 2.538980369 -3.5784224988 0.4641938579 0 -1.6775100331 0.0497364846 2.1616699402 0 -0.7651998948 0.1870290512 1.8512796338 0 1.6810481621 -0.0729746194 -2.3636839671 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:.4745,-.0514,-.7344;.2,-1.4407,-.5907;-.6338,.5346,-1.4256;.5777,.5197,.5559;1.7139,.204,-1.4387;-2.1332,.7023,-.6169;2.8799,-.352,-.7987;1.4571,-2.4755,.3806;-3.3728,3.7048,-.3888;-1.7989,.6617,2.9002;3.6618,-.8434,-.2878;4.0345,-.2353,.3707;-2.8776,.7233,.0296;-3.2479,1.6811,.0764;3.2059,-1.6289,.2065;-2.4592,.4748,.9424;-3.8165,3.0882,.2098;-4.7511,3.1194,-.0371;2.3104,-2.6987,.7941;2.539,-3.5784,.4642;-1.6775,.0497,2.1617;-.7652,.187,1.8513;1.681,-.073,-2.3637; 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/ CONF66 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 46 668.7051062176 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) -0.0207867501 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.423420 0.000000 1.431646 2.300917 0.000000 1.414753 2.302257 2.322563 0.000000 1.448218 2.390854 2.370846 2.317053 0.000000 2.716994 3.168097 1.711865 2.959342 3.965298 0.000000 2.424895 2.900081 3.677586 2.809704 1.441595 5.125930 0.000000 2.843416 1.895986 4.086014 3.126566 3.248959 4.897367 2.815038 0.000000 5.388052 6.267548 4.315990 5.161840 6.263614 3.256334 7.464719 7.881470 0.000000 4.345944 4.538927 4.481825 3.341342 5.601363 3.533174 6.049825 5.176142 4.749263 0.000000 3.314449 3.526048 4.652496 3.475842 2.493206 6.006637 1.055457 2.823349 8.377550 6.499886 0.000000 3.732098 4.132939 5.060869 3.543110 2.975260 6.316239 1.647529 3.414944 8.424386 6.421208 0.970761 0.000000 3.524310 3.813009 2.681095 3.501150 4.848460 0.986192 5.915320 5.398681 3.051237 3.067250 6.732003 6.986641 0.000000 4.185135 4.698753 3.225548 4.026693 5.394119 1.637424 6.515258 6.285496 2.080264 3.333592 7.365468 7.536096 1.027977 0.000000 3.291525 3.115549 4.699770 3.412581 2.879653 5.883741 1.657506 1.950716 8.490168 6.127875 1.034037 1.629653 6.524832 7.254277 0.000000 3.419838 3.618089 2.990573 3.061788 4.812248 1.609172 5.676333 4.935356 3.611105 2.074614 6.381090 6.557419 1.034436 1.681437 6.087737 0.000000 5.400155 6.106027 4.396053 5.101612 6.451473 3.034669 7.595619 7.667818 0.967211 4.146899 8.463504 8.527030 2.550833 1.523473 8.459627 3.034594 0.000000 6.152063 6.753848 5.055882 5.958768 7.229141 3.610003 8.417991 8.367827 1.538185 4.835669 9.302939 9.413169 3.042374 2.083593 9.269311 3.634063 0.967137 0.000000 3.565736 2.820274 4.904023 3.662883 3.710334 5.770875 2.892782 0.974061 8.643104 5.710899 2.537484 3.036484 6.261772 7.112813 1.513785 5.730795 8.447964 9.187283 0.000000 4.258901 3.339699 5.527654 4.544164 4.313758 6.428271 3.481532 1.547171 9.419289 6.536832 3.050673 3.663624 6.930591 7.829488 2.076499 6.452834 9.214151 9.912521 0.966974 0.000000 3.609505 3.649883 3.767406 2.808136 4.948532 2.890298 5.449297 4.401718 4.768518 0.966805 5.941908 5.993014 2.537662 3.078295 5.521603 1.509416 4.197282 4.868737 5.032643 5.815819 0.000000 2.877386 3.089358 3.297925 1.895325 4.119474 2.868565 4.538659 3.767073 4.918606 1.547297 5.023560 5.040622 2.840513 3.397985 4.666094 1.943850 4.519028 5.296453 4.347903 5.198100 0.973397 0.000000 2.027519 2.684751 2.570491 3.176839 0.966133 4.266232 1.991020 3.654262 6.611639 6.352830 2.970910 3.611371 5.209927 5.772793 3.369288 5.326541 6.843909 7.548329 4.154731 4.584878 5.636825 4.880333 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:.5437,-.6687,.2109;.9898,.2179,1.2312;-.6553,-1.2939,.6812;.2535,.0914,-.9465;1.5376,-1.6613,-.1417;-2.0926,-.3713,.797;2.7751,-1.107,-.6311;2.521,1.2707,.8544;-4.6786,-1.4298,-.8751;-2.0405,2.5005,-1.2605;3.6583,-.607,-.921;3.6284,-.4514,-1.8787;-2.7929,.3222,.7635;-3.5943,-.0427,.233;3.6208,.3051,-.4353;-2.3743,1.1143,.2465;-4.7975,-.5194,-.5708;-5.6019,-.5319,-.0341;3.3389,1.5373,.3976;3.9996,1.6587,1.0931;-1.5762,2.1699,-.4796;-.8344,1.6381,-.818;1.7151,-2.2828,.5764; 1.5283551 0.4090972 0.3699192 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= 2.54D-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= 306 306 306 306 306 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017161243905 -784.017161244 1 7.814074469051e+02 -3.183535908004e+03 9.494152704140e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT850.100S Wed Jun 28 14:28:26 2023 -24.66033 -24.65543 -24.65245 -19.19671 -19.19327 -19.15687 -19.15191 -19.15188 -19.13958 -6.86897 -1.21105 -1.16983 -1.16439 -1.09803 -1.09621 -1.04370 -1.03868 -1.03737 -1.02516 -0.60101 -0.59537 -0.58977 -0.58290 -0.58089 -0.56004 -0.55612 -0.55304 -0.53620 -0.51320 -0.50845 -0.45774 -0.44828 -0.43341 -0.43034 -0.42672 -0.41801 -0.41448 -0.40769 -0.39921 -0.39856 -0.38283 -0.37687 -0.35549 -0.35088 -0.34833 -0.34083 -0.00931 0.00944 0.02141 0.03050 0.04613 0.06987 0.07872 0.09184 0.11042 0.11635 0.12346 0.12770 0.12907 0.13795 0.14414 0.15056 0.15237 0.16166 0.16550 0.17154 0.17432 0.18267 0.18416 0.19244 0.19401 0.20835 0.21508 0.21803 0.22005 0.23513 0.23840 0.25057 0.25743 0.26159 0.26517 0.27298 0.27749 0.28159 0.28352 0.29573 0.30408 0.30675 0.32404 0.33302 0.33654 0.33791 0.35220 0.36353 0.38162 0.39539 0.40477 0.41536 0.45262 0.46626 0.47709 0.47986 0.48664 0.49656 0.50231 0.50319 0.51102 0.52064 0.52341 0.53111 0.53884 0.55663 0.56182 0.58679 0.61406 0.62573 0.64873 0.66033 0.67713 0.75721 0.88621 0.90464 0.91599 0.93427 0.93908 0.95291 0.96460 0.97195 0.98044 0.99418 0.99747 1.00469 1.02516 1.03407 1.05537 1.06023 1.06822 1.08611 1.09335 1.16236 1.17560 1.18082 1.20938 1.21801 1.23725 1.25408 1.27245 1.28823 1.30183 1.30334 1.32853 1.35337 1.36820 1.37395 1.37773 1.38671 1.40083 1.41508 1.41979 1.42844 1.43884 1.44137 1.44753 1.46416 1.47309 1.48817 1.53849 1.57024 1.59022 1.59346 1.60792 1.61784 1.62847 1.65532 1.66279 1.71810 1.72367 1.77072 1.79288 1.81776 1.84777 1.86306 1.92106 1.93880 1.96185 1.97539 1.99279 2.00113 2.01778 2.04510 2.05017 2.11996 2.14185 2.17539 2.17773 2.20665 2.25190 2.26854 2.29337 2.36669 2.37559 2.39492 2.45986 2.54336 2.56219 2.56909 2.59864 2.62066 2.66922 2.68209 2.70545 2.72762 2.76139 2.77713 2.80496 2.80692 3.10291 3.10792 3.11732 3.12208 3.12921 3.13258 3.18015 3.19440 3.21289 3.24913 3.25865 3.27769 3.28112 3.29033 3.31402 3.32430 3.47033 3.49267 3.50388 3.65423 3.67098 3.68815 3.76708 3.79218 3.79243 3.80923 3.81585 3.81781 3.83197 3.84497 3.85262 3.85737 3.86629 3.87017 3.87990 3.90308 3.91924 3.94103 3.96310 4.08264 4.20265 4.23023 4.35483 4.63306 4.65341 4.94027 4.95133 4.95797 5.01310 5.10083 5.10816 5.25128 5.32471 5.35017 5.37336 5.51774 5.57905 5.60056 5.60775 5.65255 5.68307 5.74900 5.76134 6.29407 6.32317 6.35561 6.41213 6.44088 6.51139 6.56468 6.59577 6.63076 14.52992 49.82668 49.83336 49.86529 49.87664 49.88954 49.93208 66.82358 66.83260 66.84176 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 0.962308 -0.445680 -0.449543 -0.427910 -0.790219 0.382704 0.562913 0.338976 0.342637 0.338890 -0.582641 0.368555 -0.636386 0.568871 0.517878 0.528356 -0.650450 0.346603 -0.648776 0.342800 -0.645618 0.338406 0.337327 1.00000 -1.9542 -1.5527 -2.5570 3.5732 29.2870 -51.9974 -52.2816 6.7982 1.6820 -2.7759 54.2843 -27.0001 -27.2843 6.7982 1.6820 -2.7759 -142.1004 -15.2938 -18.3126 -17.8008 -38.8955 -5.0378 31.3018 6.2181 -5.0002 13.8100 -603.9725 -520.1031 -210.3353 382.5228 -43.4784 -21.4328 -37.5047 -29.0670 -3.2906 -357.7348 -337.5631 -95.5411 61.2265 78.6395 2.0117 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF66 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0171612 RMSD=9.691e-09 Dipole=-0.0721479,1.4002978,0.1013467 Quadrupole=21.5843732,-3.1440829,-18.4402903,-29.0435974,-0.1789052,1.245479 PG=C01 [X(B1F3H13O6)] 0 0.4745263684 -0.0514244008 -0.7343670402 0 0.1999620822 -1.4407001658 -0.5906643722 0 -0.6337539317 0.5346355649 -1.4256397623 0 0.5777401603 0.519693679 0.5558639677 0 1.713888824 0.2040067508 -1.4386891729 0 -2.1331698907 0.7023459082 -0.6168721201 0 2.8798634546 -0.3519765706 -0.7987040679 0 1.4571382229 -2.4755302601 0.3806226478 0 -3.3728432806 3.7048289298 -0.3888027713 0 -1.7988942553 0.6617187283 2.9002190854 0 3.6618323854 -0.8434108962 -0.28781602 0 4.0345280419 -0.2352605598 0.3706888627 0 -2.8776382582 0.7232565309 0.0295836345 0 -3.2478963643 1.6810954374 0.0763743386 0 3.2059063951 -1.6288920671 0.2065360881 0 -2.4592179411 0.4747734936 0.9424022859 0 -3.8165417879 3.0881515434 0.2098109706 0 -4.7511113805 3.1194392726 -0.0370785509 0 2.310403288 -2.698667041 0.794074703 0 2.538980369 -3.5784224988 0.4641938579 0 -1.6775100331 0.0497364846 2.1616699402 0 -0.7651998948 0.1870290512 1.8512796338 0 1.6810481621 -0.0729746194 -2.3636839671 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:.4745,-.0514,-.7344;.2,-1.4407,-.5907;-.6338,.5346,-1.4256;.5777,.5197,.5559;1.7139,.204,-1.4387;-2.1332,.7023,-.6169;2.8799,-.352,-.7987;1.4571,-2.4755,.3806;-3.3728,3.7048,-.3888;-1.7989,.6617,2.9002;3.6618,-.8434,-.2878;4.0345,-.2353,.3707;-2.8776,.7233,.0296;-3.2479,1.6811,.0764;3.2059,-1.6289,.2065;-2.4592,.4748,.9424;-3.8165,3.0882,.2098;-4.7511,3.1194,-.0371;2.3104,-2.6987,.7941;2.539,-3.5784,.4642;-1.6775,.0497,2.1617;-.7652,.187,1.8513;1.681,-.073,-2.3637; 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/ CONF66 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 46 668.7051062176 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) -0.0207867501 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.423420 0.000000 1.431646 2.300917 0.000000 1.414753 2.302257 2.322563 0.000000 1.448218 2.390854 2.370846 2.317053 0.000000 2.716994 3.168097 1.711865 2.959342 3.965298 0.000000 2.424895 2.900081 3.677586 2.809704 1.441595 5.125930 0.000000 2.843416 1.895986 4.086014 3.126566 3.248959 4.897367 2.815038 0.000000 5.388052 6.267548 4.315990 5.161840 6.263614 3.256334 7.464719 7.881470 0.000000 4.345944 4.538927 4.481825 3.341342 5.601363 3.533174 6.049825 5.176142 4.749263 0.000000 3.314449 3.526048 4.652496 3.475842 2.493206 6.006637 1.055457 2.823349 8.377550 6.499886 0.000000 3.732098 4.132939 5.060869 3.543110 2.975260 6.316239 1.647529 3.414944 8.424386 6.421208 0.970761 0.000000 3.524310 3.813009 2.681095 3.501150 4.848460 0.986192 5.915320 5.398681 3.051237 3.067250 6.732003 6.986641 0.000000 4.185135 4.698753 3.225548 4.026693 5.394119 1.637424 6.515258 6.285496 2.080264 3.333592 7.365468 7.536096 1.027977 0.000000 3.291525 3.115549 4.699770 3.412581 2.879653 5.883741 1.657506 1.950716 8.490168 6.127875 1.034037 1.629653 6.524832 7.254277 0.000000 3.419838 3.618089 2.990573 3.061788 4.812248 1.609172 5.676333 4.935356 3.611105 2.074614 6.381090 6.557419 1.034436 1.681437 6.087737 0.000000 5.400155 6.106027 4.396053 5.101612 6.451473 3.034669 7.595619 7.667818 0.967211 4.146899 8.463504 8.527030 2.550833 1.523473 8.459627 3.034594 0.000000 6.152063 6.753848 5.055882 5.958768 7.229141 3.610003 8.417991 8.367827 1.538185 4.835669 9.302939 9.413169 3.042374 2.083593 9.269311 3.634063 0.967137 0.000000 3.565736 2.820274 4.904023 3.662883 3.710334 5.770875 2.892782 0.974061 8.643104 5.710899 2.537484 3.036484 6.261772 7.112813 1.513785 5.730795 8.447964 9.187283 0.000000 4.258901 3.339699 5.527654 4.544164 4.313758 6.428271 3.481532 1.547171 9.419289 6.536832 3.050673 3.663624 6.930591 7.829488 2.076499 6.452834 9.214151 9.912521 0.966974 0.000000 3.609505 3.649883 3.767406 2.808136 4.948532 2.890298 5.449297 4.401718 4.768518 0.966805 5.941908 5.993014 2.537662 3.078295 5.521603 1.509416 4.197282 4.868737 5.032643 5.815819 0.000000 2.877386 3.089358 3.297925 1.895325 4.119474 2.868565 4.538659 3.767073 4.918606 1.547297 5.023560 5.040622 2.840513 3.397985 4.666094 1.943850 4.519028 5.296453 4.347903 5.198100 0.973397 0.000000 2.027519 2.684751 2.570491 3.176839 0.966133 4.266232 1.991020 3.654262 6.611639 6.352830 2.970910 3.611371 5.209927 5.772793 3.369288 5.326541 6.843909 7.548329 4.154731 4.584878 5.636825 4.880333 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:.5437,-.6687,.2109;.9898,.2179,1.2312;-.6553,-1.2939,.6812;.2535,.0914,-.9465;1.5376,-1.6613,-.1417;-2.0926,-.3713,.797;2.7751,-1.107,-.6311;2.521,1.2707,.8544;-4.6786,-1.4298,-.8751;-2.0405,2.5005,-1.2605;3.6583,-.607,-.921;3.6284,-.4514,-1.8787;-2.7929,.3222,.7635;-3.5943,-.0427,.233;3.6208,.3051,-.4353;-2.3743,1.1143,.2465;-4.7975,-.5194,-.5708;-5.6019,-.5319,-.0341;3.3389,1.5373,.3976;3.9996,1.6587,1.0931;-1.5762,2.1699,-.4796;-.8344,1.6381,-.818;1.7151,-2.2828,.5764; 1.5283551 0.4090972 0.3699192 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 5.60D-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= 553 553 553 553 553 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.022079140399 -784.055641985059 -0.033562844660 -784.055791473637 -0.000149488578 -784.055942798563 -0.000151324926 -784.055950405160 -0.000007606598 -784.055951197959 -0.000000792799 -784.055951218056 -0.000000020097 -784.055951225812 -0.000000007756 -784.055951225881 -0.000000000069 -784.055951226 9 7.812952028060e+02 -3.183728629383e+03 9.496814459106e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT863.300S Wed Jun 28 14:30:15 2023 -24.65854 -24.65344 -24.65046 -19.19610 -19.19266 -19.15655 -19.15161 -19.15157 -19.13783 -6.85883 -1.20730 -1.16686 -1.16138 -1.09685 -1.09509 -1.04262 -1.03742 -1.03617 -1.02256 -0.59895 -0.59388 -0.58813 -0.58084 -0.57958 -0.55832 -0.55495 -0.55165 -0.53340 -0.51026 -0.50546 -0.45674 -0.44793 -0.43252 -0.42966 -0.42560 -0.41772 -0.41421 -0.40778 -0.39854 -0.39765 -0.38203 -0.37581 -0.35578 -0.35100 -0.34848 -0.34026 -0.01017 0.00904 0.02058 0.02980 0.04454 0.06828 0.07560 0.09005 0.10791 0.11320 0.11918 0.12429 0.12687 0.13640 0.14216 0.14584 0.14818 0.15834 0.16259 0.16983 0.17154 0.17394 0.18139 0.18991 0.19174 0.20513 0.20907 0.21165 0.21619 0.23076 0.23423 0.23913 0.24446 0.25422 0.25651 0.26670 0.27249 0.27441 0.27663 0.28911 0.29039 0.30248 0.30908 0.31204 0.32510 0.32990 0.34367 0.35224 0.36793 0.37238 0.38245 0.40170 0.40909 0.41484 0.42948 0.44845 0.45815 0.46737 0.47483 0.47860 0.48577 0.49015 0.49511 0.50383 0.51037 0.51307 0.52129 0.53338 0.54880 0.55871 0.56675 0.57742 0.59336 0.60330 0.61793 0.62549 0.63460 0.64655 0.65872 0.66754 0.67155 0.68805 0.69659 0.71074 0.72198 0.74276 0.75803 0.77171 0.77807 0.79560 0.80634 0.80869 0.82706 0.83216 0.83934 0.84787 0.84907 0.86724 0.87684 0.90257 0.91369 0.92606 0.93034 0.94178 0.94841 0.95653 0.95876 0.98218 0.99584 1.00123 1.01070 1.01730 1.02508 1.03537 1.03875 1.04796 1.05414 1.07593 1.08178 1.08553 1.10594 1.11552 1.12737 1.14074 1.15026 1.15489 1.16628 1.17395 1.18037 1.18566 1.19835 1.20148 1.21245 1.22597 1.23330 1.24098 1.26447 1.26947 1.27826 1.29145 1.30105 1.30901 1.31729 1.32618 1.34347 1.35418 1.36485 1.37531 1.37902 1.38930 1.40896 1.41417 1.42682 1.44008 1.44597 1.45299 1.47344 1.47771 1.48775 1.50292 1.50744 1.52148 1.54206 1.54697 1.55849 1.56671 1.59148 1.59512 1.60163 1.61844 1.63488 1.63988 1.66233 1.66699 1.68426 1.69201 1.71171 1.72036 1.72951 1.73665 1.74462 1.76501 1.80432 1.82535 1.84144 1.88613 1.91242 1.93998 1.94172 1.97976 1.98813 2.00732 2.04501 2.07550 2.17999 2.19008 2.21742 2.22756 2.24443 2.26801 2.28217 2.33999 2.35971 2.43391 2.50090 2.53995 2.59167 2.65744 2.66486 2.69658 2.71091 2.72164 2.74713 2.77533 2.77748 2.78086 2.79384 2.82539 2.85797 2.90045 2.91368 2.93795 2.98314 3.01286 3.05131 3.09743 3.13043 3.14150 3.15778 3.17016 3.19170 3.20876 3.22154 3.24891 3.28471 3.30327 3.31379 3.31885 3.33257 3.35986 3.37094 3.38143 3.38955 3.40648 3.43257 3.43830 3.44526 3.44694 3.47000 3.49181 3.50480 3.52529 3.54594 3.54836 3.62597 3.65333 3.72663 3.74304 3.75307 3.77300 3.86292 3.88945 3.89676 3.96383 3.99128 4.00597 4.01132 4.02165 4.02787 4.07707 4.08341 4.10261 4.13556 4.15555 4.18535 4.20974 4.21579 4.30200 4.30585 4.31151 4.32332 4.35675 4.37612 4.53542 4.54568 4.59010 4.60969 4.63680 4.64515 4.66020 4.66991 4.68811 4.70842 4.73708 4.73833 4.74747 4.76075 4.77537 4.81200 4.82247 4.84318 4.86265 4.88390 4.91044 4.91260 4.92480 4.94079 4.95241 4.97080 4.99406 5.01618 5.03705 5.05922 5.06861 5.08357 5.09323 5.10818 5.12282 5.12730 5.14613 5.15466 5.18349 5.18916 5.20491 5.20639 5.21589 5.24236 5.26042 5.28031 5.28745 5.29829 5.30723 5.37226 5.38554 5.39308 5.39719 5.40638 5.42295 5.44368 5.44970 5.47543 5.49724 5.51705 5.57281 5.57394 5.58596 5.59859 5.61316 5.62741 5.63940 5.64993 5.69116 5.71691 5.72046 5.73571 5.74368 5.75858 5.78430 5.84191 5.89039 5.93265 5.94066 6.14157 6.43039 6.44450 6.46707 6.50995 6.55588 6.58179 6.64298 6.64942 6.65386 6.66171 6.67720 6.69386 6.70173 6.70951 6.72977 6.76723 6.77952 6.78703 6.81831 6.85746 6.87488 6.92509 6.94680 6.97020 6.97784 6.98513 7.00115 7.01689 7.03377 7.06886 7.07853 7.10054 7.13490 7.16224 7.21530 7.32025 7.35503 7.37612 7.43398 7.46816 7.66370 8.04905 8.06243 14.35220 14.36116 14.37474 14.38417 14.38545 14.38584 14.39074 14.39733 14.39858 14.40888 14.41222 14.42035 14.43401 14.44329 14.46565 14.47657 14.48014 14.52670 14.64111 14.66017 14.66921 14.67426 14.81526 14.82573 14.90746 14.92408 14.96709 15.04308 15.04571 15.04703 16.02078 19.33617 19.34383 19.34818 19.36405 19.39422 19.39683 19.41202 19.42316 19.46340 19.52125 19.54037 19.55286 19.57696 19.62336 19.64134 49.93688 49.95507 49.98537 50.02683 50.02978 50.15977 66.97449 67.05638 67.06390 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 1.337610 -0.488277 -0.504996 -0.484667 -1.057365 0.422678 0.706314 0.400313 0.309901 0.299040 -0.681049 0.308563 -0.777197 0.669725 0.639455 0.646603 -0.636114 0.314480 -0.718658 0.304768 -0.707209 0.391784 0.304298 1.00000 -1.9275 -1.3964 -2.5390 3.4802 29.5496 -51.3512 -51.9858 6.3378 1.3457 -2.6416 54.1454 -26.7554 -27.3900 6.3378 1.3457 -2.6416 -138.5222 -14.0611 -18.0041 -17.1506 -36.4671 -6.1864 30.3888 5.9763 -4.8054 13.3463 -598.8848 -515.0812 -209.6691 368.9816 -44.6254 -21.8352 -36.8584 -29.5666 -3.1282 -355.7620 -335.4670 -95.9157 60.1895 76.6986 1.2636 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF66 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0559512 RMSD=7.323e-09 Dipole=-0.0800349,1.3588572,0.1478586 Quadrupole=21.8479173,-3.4393351,-18.4085822,-28.7578438,-0.3920605,1.1521356 PG=C01 [X(B1F3H13O6)] 0 0.4745263684 -0.0514244008 -0.7343670402 0 0.1999620822 -1.4407001658 -0.5906643722 0 -0.6337539317 0.5346355649 -1.4256397623 0 0.5777401603 0.519693679 0.5558639677 0 1.713888824 0.2040067508 -1.4386891729 0 -2.1331698907 0.7023459082 -0.6168721201 0 2.8798634546 -0.3519765706 -0.7987040679 0 1.4571382229 -2.4755302601 0.3806226478 0 -3.3728432806 3.7048289298 -0.3888027713 0 -1.7988942553 0.6617187283 2.9002190854 0 3.6618323854 -0.8434108962 -0.28781602 0 4.0345280419 -0.2352605598 0.3706888627 0 -2.8776382582 0.7232565309 0.0295836345 0 -3.2478963643 1.6810954374 0.0763743386 0 3.2059063951 -1.6288920671 0.2065360881 0 -2.4592179411 0.4747734936 0.9424022859 0 -3.8165417879 3.0881515434 0.2098109706 0 -4.7511113805 3.1194392726 -0.0370785509 0 2.310403288 -2.698667041 0.794074703 0 2.538980369 -3.5784224988 0.4641938579 0 -1.6775100331 0.0497364846 2.1616699402 0 -0.7651998948 0.1870290512 1.8512796338 0 1.6810481621 -0.0729746194 -2.3636839671