Gaussian 16 GINC-CIBELES2-236 LAMSABHI Optimization basicity/ CONF64 water EM64L-G16RevC.01 29-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:.2685,-.2968,-.8495;1.1501,-1.3021,-1.3331;.26,-.3252,.5602;.7568,.9417,-1.2803;-1.0865,-.5609,-1.288;-2.124,.3727,-.7311;2.7386,-1.6314,-.6487;1.7572,-.4736,1.7164;-1.7712,3.6452,-1.4733;-2.1189,.067,2.3918;3.5087,-1.7013,-.0436;4.206,-1.1444,-.4215;-2.7717,1.0601,-.3204;-2.309,1.9675,-.4229;3.1461,-1.225,.969;-2.8529,.8464,.6777;-1.4979,3.2509,-.6364;-.6002,2.9352,-.8002;2.6677,-.7117,1.9738;2.5841,-1.3827,2.6678;-2.9501,.4989,2.1617;-3.6181,-.1903,2.2599;-1.1736,-.5718,-2.2477; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5142175/Gau-4634.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5142175/" 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/ CONF64 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 R23 1 1 1 1 2 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 7 8 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4219 1.41 1.3992 1.4485 1.7607 1.8975 1.5027 0.9637 1.0299 0.9819 0.9757 0.9647 0.9646 0.969 1.1764 1.0237 1.0239 1.5331 1.2255 1.5273 0.9656 0.9689 0.9648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 2 3 3 4 1 1 1 1 6 2 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 3 5 5 5 7 8 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 8 6 23 23 11 19 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.2437 107.7383 110.3716 109.1338 107.06 113.2419 124.0129 127.3009 114.858 112.8356 108.2822 163.8357 156.3757 106.4469 105.0635 108.953 105.5125 107.4139 108.5732 108.2468 104.4691 103.9929 104.4894 106.1033 109.3209 106.1952 104.6232 107.7878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 A35 A36 5 13 11 13 5 13 11 13 6 14 15 16 6 14 15 16 13 17 19 21 13 17 19 21 10 1 1 2 10 1 1 2 -1 -1 -1 -1 -2 -2 -2 -2 178.5706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.4829 174.7339 178.6489 175.2804 178.5234 179.2253 180.4475 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 2 2 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 5 5 7 7 8 8 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 3 3 3 5 5 5 5 5 5 7 8 13 13 13 13 11 11 19 19 19 19 19 19 17 17 17 17 21 21 21 21 7 7 7 8 8 8 6 23 6 23 6 23 11 19 14 16 14 16 12 15 15 20 8 20 8 20 9 18 9 18 10 22 10 22 -43.1126 75.3229 -160.5705 44.3515 -73.209 163.8767 174.7616 -60.4728 55.9644 -179.27 -64.3628 60.4028 24.366 -23.5799 44.1308 -70.3056 -82.2641 163.2995 -116.2704 -0.7933 -0.4428 -115.9287 0.0411 112.377 112.9027 -134.7614 92.3891 -17.4121 -153.867 96.3318 26.9236 -84.493 -86.4583 162.1251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 670.4974091712 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= 2.14D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 91 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00150 0.00219 0.00258 0.00361 0.00424 0.00552 0.00947 0.00988 0.01295 0.01751 0.02150 0.02745 0.02962 0.03102 0.03728 0.03832 0.04232 0.04345 0.04885 0.04992 0.05388 0.05858 0.06331 0.06710 0.06990 0.07853 0.08693 0.08902 0.09496 0.09767 0.10138 0.10816 0.11030 0.11741 0.12760 0.13326 0.14420 0.14884 0.15627 0.16811 0.17496 0.20828 0.22362 0.29312 0.33037 0.37663 0.40783 0.41082 0.44312 0.46382 0.46713 0.49142 0.52194 0.53480 0.54186 0.54344 0.54796 0.55146 0.55664 0.57310 0.59767 0.84134 -7.88046055e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2.70700 2.70679 2.68862 2.71460 3.26442 3.55032 2.94959 1.82485 1.93095 1.86407 1.84423 1.82621 1.83596 1.83528 2.09840 1.92743 1.92539 2.96983 2.51124 2.98026 1.83879 1.82968 1.82659 1.88740 1.86980 1.95266 1.88202 1.89018 1.97870 2.01438 1.99692 1.95089 1.96026 1.93032 2.82862 2.73269 1.88068 1.84396 1.92325 1.81931 1.81193 1.86035 1.97107 1.84328 1.73508 1.82621 1.85679 1.93533 1.72655 1.84071 1.95963 2.99225 2.93129 3.03922 2.92520 3.02391 3.16937 3.11064 3.10520 -1.17603 0.84835 3.02701 1.21202 -0.80439 -2.95191 3.12942 -0.97218 1.05092 -3.05069 -1.03688 1.14470 0.60415 -0.48968 0.82201 -1.08269 -1.36158 3.01691 -2.15164 -0.09593 -0.16027 -2.21002 0.11162 2.08909 2.12138 -2.18434 1.63132 -0.28618 -2.79036 1.57533 0.41618 -1.48630 -1.44945 2.93125 0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00005 -0.00005 -0.00022 -0.00024 -0.00005 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00013 -0.00003 0.00011 0.00019 -0.00025 -0.00061 -0.00000 -0.00001 -0.00000 -0.00013 0.00003 0.00007 0.00002 0.00004 -0.00003 0.00026 -0.00056 -0.00006 0.00003 0.00021 -0.00029 0.00067 0.00002 -0.00006 0.00012 -0.00003 0.00001 -0.00005 -0.00003 -0.00002 0.00005 0.00001 0.00004 0.00003 0.00032 0.00006 0.00061 0.00017 0.00012 -0.00018 0.00020 -0.00017 0.00020 -0.00006 0.00001 -0.00084 -0.00087 -0.00085 -0.00031 -0.00028 -0.00028 -0.00056 -0.00030 -0.00046 -0.00021 -0.00050 -0.00024 0.00043 0.00012 -0.00009 -0.00003 -0.00018 -0.00012 0.00031 0.00043 0.00045 0.00040 -0.00066 -0.00063 -0.00065 -0.00062 0.00030 0.00025 0.00029 0.00024 0.00026 -0.00013 0.00027 -0.00013 0.00004 -0.00002 0.00001 0.00003 -0.00013 0.00001 0.00015 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00006 -0.00001 0.00001 0.00012 0.00005 -0.00002 -0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00004 -0.00001 0.00001 0.00003 -0.00007 -0.00007 0.00015 -0.00003 0.00021 -0.00004 -0.00004 -0.00002 0.00001 0.00005 -0.00004 0.00009 0.00004 -0.00014 -0.00002 0.00010 -0.00003 -0.00002 -0.00001 -0.00012 -0.00003 0.00006 -0.00015 -0.00022 0.00009 -0.00003 -0.00007 -0.00018 -0.00004 -0.00019 -0.00012 -0.00013 -0.00013 0.00013 0.00015 0.00010 -0.00017 0.00021 -0.00018 0.00020 -0.00020 0.00018 0.00002 -0.00002 0.00026 0.00023 0.00005 0.00002 -0.00009 -0.00004 0.00001 0.00003 0.00002 -0.00001 0.00005 0.00002 -0.00016 -0.00010 -0.00010 -0.00004 0.00008 0.00015 0.00009 0.00017 0.00005 0.00002 -0.00004 -0.00002 -0.00034 -0.00024 0.00009 0.00001 -0.00002 0.00003 -0.00000 0.00000 -0.00002 -0.00001 0.00007 -0.00004 0.00012 0.00030 -0.00020 -0.00063 -0.00000 -0.00000 0.00000 -0.00011 0.00001 0.00003 0.00001 0.00005 0.00000 0.00019 -0.00063 0.00010 0.00000 0.00042 -0.00034 0.00063 0.00001 -0.00005 0.00017 -0.00007 0.00009 -0.00002 -0.00017 -0.00004 0.00015 -0.00002 0.00003 0.00002 0.00020 0.00003 0.00067 0.00002 -0.00010 -0.00009 0.00017 -0.00024 0.00002 -0.00010 -0.00018 -0.00097 -0.00100 -0.00097 -0.00018 -0.00013 -0.00018 -0.00073 -0.00010 -0.00065 -0.00001 -0.00070 -0.00006 0.00044 0.00010 0.00017 0.00020 -0.00014 -0.00010 0.00022 0.00039 0.00046 0.00043 -0.00064 -0.00065 -0.00060 -0.00060 0.00014 0.00015 0.00019 0.00020 0.00034 0.00002 0.00036 0.00004 2.70705 2.70681 2.68858 2.71457 3.26408 3.55008 2.94968 1.82486 1.93093 1.86409 1.84422 1.82622 1.83594 1.83527 2.09847 1.92739 1.92551 2.97013 2.51103 2.97963 1.83879 1.82968 1.82659 1.88728 1.86981 1.95269 1.88203 1.89023 1.97870 2.01457 1.99629 1.95099 1.96026 1.93074 2.82828 2.73332 1.88069 1.84391 1.92342 1.81924 1.81203 1.86034 1.97090 1.84324 1.73523 1.82619 1.85681 1.93535 1.72675 1.84074 1.96031 2.99227 2.93119 3.03913 2.92537 3.02367 3.16939 3.11054 3.10502 -1.17699 0.84735 3.02603 1.21184 -0.80452 -2.95209 3.12869 -0.97228 1.05027 -3.05070 -1.03758 1.14464 0.60459 -0.48958 0.82218 -1.08249 -1.36171 3.01680 -2.15142 -0.09554 -0.15981 -2.20959 0.11099 2.08845 2.12078 -2.18494 1.63145 -0.28603 -2.79017 1.57553 0.41653 -1.48628 -1.44909 2.93129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000008 0.001520 0.000497 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.876907e-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 R23 1 1 1 1 2 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 7 8 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4325 1.4324 1.4228 1.4365 1.7275 1.8787 1.5609 0.9657 1.0218 0.9864 0.9759 0.9664 0.9715 0.9712 1.1104 1.02 1.0189 1.5716 1.3289 1.5771 0.973 0.9682 0.9666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 2 3 3 4 1 1 1 1 6 2 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 3 5 5 5 7 8 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 8 6 23 23 11 19 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.1398 107.1319 111.8793 107.8318 108.2995 113.3711 115.4152 114.4153 111.7779 112.3146 110.599 162.0678 156.5715 107.7553 105.651 110.1941 104.2386 103.8162 106.5903 112.9342 105.6124 99.4127 104.6341 106.3861 110.8865 98.9242 105.465 112.2787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 A32 A33 A34 A35 5 13 11 13 5 13 11 6 14 15 16 6 14 15 13 17 19 21 13 17 19 10 1 1 2 10 1 1 -1 -1 -1 -1 -2 -2 -2 171.4434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.9505 174.1343 167.6016 173.2574 181.5913 178.2267 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 2 2 3 3 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 5 5 7 7 8 8 11 11 11 11 13 13 13 13 13 13 13 2 2 2 3 3 3 5 5 5 5 5 5 7 8 13 13 13 13 11 11 19 19 19 19 19 19 17 17 17 17 21 21 21 7 7 7 8 8 8 6 23 6 23 6 23 11 19 14 16 14 16 12 15 15 20 8 20 8 20 9 18 9 18 10 22 10 -67.3814 48.607 173.4346 69.4435 -46.0881 -169.1319 179.3028 -55.7018 60.2132 -174.7915 -59.4088 65.5866 34.6152 -28.0568 47.0977 -62.0338 -78.0125 172.856 -123.28 -5.4964 -9.1828 -126.625 6.3956 119.6963 121.5458 -125.1535 93.4676 -16.3969 -159.8757 90.2598 23.8456 -85.1585 -83.0475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0204904977 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:.2685,-.2968,-.8495;1.1501,-1.3021,-1.3331;.26,-.3252,.5602;.7568,.9417,-1.2803;-1.0865,-.5609,-1.288;-2.124,.3727,-.7311;2.7386,-1.6314,-.6487;1.7572,-.4736,1.7164;-1.7712,3.6452,-1.4733;-2.1189,.067,2.3919;3.5087,-1.7013,-.0436;4.206,-1.1444,-.4215;-2.7717,1.0601,-.3204;-2.309,1.9675,-.4229;3.1461,-1.225,.969;-2.8529,.8464,.6777;-1.4979,3.2509,-.6364;-.6002,2.9352,-.8002;2.6677,-.7117,1.9738;2.5841,-1.3827,2.6678;-2.9501,.4989,2.1617;-3.6181,-.1903,2.2599;-1.1736,-.5718,-2.2477; 0.000000 1.421854 0.000000 1.410008 2.308964 0.000000 1.399241 2.278560 2.288965 0.000000 1.448496 2.356628 2.298832 2.378155 0.000000 2.487255 3.726538 2.799659 2.987396 1.502744 0.000000 2.814717 1.760726 3.051395 3.308609 4.023165 5.260035 0.000000 2.971712 3.217807 1.897454 3.461828 4.137706 4.665863 2.810173 0.000000 4.482101 5.747121 4.901559 3.706377 4.265557 3.374168 6.990028 6.291981 0.000000 4.042063 5.141597 3.027857 4.745503 3.873161 3.137857 5.977016 3.971512 5.278689 0.000000 3.622278 2.717575 3.579449 4.010954 4.895397 6.041664 0.981884 2.769942 7.648976 6.381900 0.000000 4.050314 3.192829 4.147929 4.121419 5.394567 6.516592 1.562641 3.319139 7.731330 7.027531 0.969012 0.000000 3.371073 4.688938 3.447584 3.658686 2.530615 1.029922 6.141277 5.197300 3.002212 2.961179 6.866279 7.318333 0.000000 3.457299 4.846069 3.580934 3.344676 2.938731 1.634866 6.203347 5.202909 2.051162 3.401654 6.888424 7.220060 1.023748 0.000000 3.528343 3.047940 3.050652 3.932324 4.842553 5.763459 1.717059 1.747045 7.339254 5.604841 1.176361 1.750221 6.473423 6.472148 0.000000 3.658209 4.968238 3.328183 4.107688 2.994108 1.655383 6.258092 4.906615 3.691967 2.021053 6.890692 7.416154 1.023898 1.662580 6.353293 0.000000 3.968837 5.312879 4.160569 3.291019 3.888926 2.947031 6.464074 5.477537 0.964709 4.437707 7.066943 7.204088 2.553815 1.533109 6.646669 3.056884 0.000000 3.347037 4.615370 3.635996 2.458852 3.563308 2.982143 5.658923 4.848751 1.525971 4.552172 6.241167 6.315487 2.908895 1.999692 5.871303 3.409115 0.965618 0.000000 3.728144 3.686089 2.818605 4.120025 4.975545 5.608283 2.779979 0.975669 7.111220 4.867530 2.399294 2.879366 6.163586 6.139255 1.225522 5.880906 6.314075 5.627945 0.000000 4.348760 4.250844 3.310760 4.932435 5.458589 6.066240 3.329372 1.554069 7.835602 4.929043 2.882400 3.497243 6.601537 6.687184 1.796224 6.204026 7.003546 6.388252 0.968909 0.000000 4.478807 5.680559 3.680839 5.077869 4.061608 3.011071 6.693095 4.827298 4.950033 0.964553 7.170813 7.783456 2.550980 3.041089 6.446556 1.527269 4.184697 4.497819 5.749819 5.867112 0.000000 4.978495 6.073027 4.236375 5.740600 4.374260 3.390479 7.137531 5.410138 5.662115 1.526786 7.640746 8.325616 2.989615 3.683422 6.963589 2.040508 4.972478 5.314189 6.313865 6.328867 0.964797 0.000000 2.027399 2.601775 3.162358 2.636829 0.963705 2.023750 4.357123 4.930836 4.329021 4.777767 5.296939 5.709849 2.988616 3.326786 5.425306 3.659144 4.161083 3.837071 5.709295 6.240112 4.872912 5.141976 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:-.3968,-.7071,-.4703;-1.6378,-1.0531,-1.0718;-.4298,.6484,-.0835;-.2375,-1.5051,.6679;.6834,-.8504,-1.4247;2.027,-.3923,-.9315;-3.2076,-.562,-.4436;-1.8432,1.5591,.7959;3.2676,-1.9775,1.7764;1.8186,2.6679,-.2695;-3.9318,-.0852,.0172;-4.2782,-.6938,.687;2.9136,-.0723,-.5167;2.9337,-.4695,.4267;-3.4076,.819,.5571;2.8656,.9476,-.4401;2.8249,-1.121,1.8102;1.8875,-1.337,1.8936;-2.7636,1.7242,1.0745;-3.0184,2.5686,.6736;2.7595,2.468,-.3408;3.0233,2.8381,-1.1918;.7737,-1.7513,-1.7548; 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0.000000 1.432483 0.000000 1.432373 2.319770 0.000000 1.422756 2.297163 2.307389 0.000000 1.436504 2.376807 2.325371 2.389406 0.000000 2.482649 3.771036 2.840737 2.921672 1.560855 0.000000 2.675844 1.727456 3.084977 2.863758 3.960254 5.154337 0.000000 2.793938 3.192644 1.878749 2.922525 4.055242 4.485932 2.848966 0.000000 4.309644 5.514610 4.808316 3.353539 4.266364 3.424688 6.183790 5.437245 0.000000 3.090248 4.206497 1.974067 3.744225 3.240976 2.808100 5.038147 3.051933 4.957025 0.000000 3.447141 2.683202 3.600585 3.421558 4.814315 5.882714 0.986422 2.803881 6.603426 5.453133 0.000000 3.893562 3.200076 4.243385 3.535467 5.240409 6.259224 1.581306 3.409182 6.515348 6.085949 0.971190 0.000000 3.302813 4.673128 3.396800 3.502791 2.571563 1.021814 5.924829 4.852653 3.120209 2.820974 6.566882 6.915906 0.000000 3.353989 4.758643 3.537876 3.126120 2.941410 1.611549 5.806602 4.698296 2.141813 3.188235 6.365852 6.593002 1.019954 0.000000 3.317129 2.979286 3.086951 3.242064 4.744077 5.579442 1.672446 1.836757 6.229099 4.742982 1.110428 1.709040 6.135050 5.903625 0.000000 3.417141 4.787485 3.074410 3.769873 2.919614 1.606066 5.933144 4.442764 3.736247 1.976482 6.498797 6.946412 1.018872 1.634578 5.937292 0.000000 3.693858 4.986849 3.983968 2.840772 3.774984 2.900456 5.641888 4.592346 0.966391 4.043879 6.038701 6.058771 2.577622 1.571567 5.559331 3.006278 0.000000 2.947900 4.143287 3.398563 1.914782 3.280644 2.813751 4.711280 3.940345 1.544952 3.914872 5.115846 5.113273 2.829996 1.979098 4.709325 3.233223 0.973047 0.000000 3.505755 3.653652 2.801218 3.410950 4.862007 5.363569 2.816594 0.975922 5.942842 4.001007 2.435859 2.940828 5.729888 5.479522 1.328890 5.360169 5.154992 4.455137 0.000000 4.233604 4.289251 3.329724 4.318906 5.535079 6.030814 3.412755 1.556606 6.805412 4.292369 2.938894 3.542155 6.370857 6.201651 1.902852 5.883447 5.976998 5.335076 0.968226 0.000000 3.825380 5.044545 2.876803 4.351061 3.727919 2.892945 5.946078 3.906810 4.899735 0.971547 6.366430 6.952194 2.581079 3.010664 5.635930 1.577086 4.020871 4.124664 4.826253 5.114432 0.000000 4.385421 5.490969 3.418558 5.111353 4.121711 3.364661 6.488731 4.548910 5.741722 1.542404 6.946938 7.608040 3.108306 3.737701 6.254520 2.139468 4.901436 5.011897 5.478943 5.659843 0.966589 0.000000 2.012328 2.586162 3.184784 2.672936 0.965669 2.104608 4.195903 4.791096 4.371523 4.195659 5.108499 5.418098 3.090314 3.372369 5.216216 3.654452 4.079361 3.563120 5.513155 6.241513 4.634048 5.017943 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:-.291,-.6733,-.6169;-1.5258,-1.107,-1.1993;-.2428,.7565,-.687;-.3237,-1.0413,.7571;.8462,-1.198,-1.3204;2.1901,-.71,-.6945;-2.9507,-.6758,-.323;-1.464,1.6311,.4415;2.4201,-1.4779,2.6351;1.3208,1.9592,-.7634;-3.5942,-.1806,.2371;-3.8402,-.753,.9821;2.9583,-.2648,-.1888;2.7423,-.4323,.7938;-3.0462,.7125,.6046;2.8133,.7303,-.353;2.0935,-.6769,2.2042;1.1833,-.881,1.9274;-2.2845,1.7425,.958;-2.6781,2.5784,.6684;2.2556,2.1812,-.6193;2.5665,2.5449,-1.4592;.8286,-2.1618,-1.3786; 1.1379262 0.5507498 0.5223350 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.70D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 -1.14100575e+00 1.28441686e+00 2.86330992e-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 -0.006416608 -0.001653760 -0.002184910 0.006462907 -0.006833334 -0.001891321 0.001403220 -0.000325826 0.009482930 0.001841235 0.008749941 -0.002480843 -0.002512943 -0.000672071 -0.000471392 -0.000006706 -0.000229513 0.000409608 -0.001888181 0.000553016 -0.000971673 -0.002507264 0.001344266 -0.001319293 -0.001122340 0.002089105 -0.002077462 0.003347444 -0.000723232 0.001225133 0.000496187 -0.000095708 -0.001264308 0.001741018 0.000024064 -0.000613082 -0.000450921 0.001545866 0.000915462 -0.001670766 -0.002610336 0.000037750 0.000316095 -0.000715225 -0.000684001 0.000381483 0.000940218 -0.002533281 -0.000303591 0.001213541 0.001155355 0.003725348 -0.001652118 0.000197240 -0.000680287 0.000153057 0.001709542 0.000342120 -0.000433789 0.001548576 -0.000963206 0.001217698 0.000466793 -0.002461947 -0.001581106 0.000980945 0.000927702 -0.000304752 -0.001637770 0.009482930 0.002502546 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.016983223358 -784.016984228498 -0.000001005140 -784.016984209680 0.000000018818 -784.016984253151 -0.000000043471 -784.016984253301 -0.000000000150 -784.016984253348 -0.000000000047 -784.016984253 6 7.814067230211e+02 -3.238795460145e+03 9.763559830924e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT39281.500S Thu Jun 29 15:06:02 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.027406 -0.473395 -0.479449 -0.454014 -0.823226 0.550371 0.392865 0.381284 0.332573 0.334611 -0.563479 0.365325 -0.756032 0.508598 0.570040 0.536961 -0.614291 0.331606 -0.571635 0.361662 -0.623990 0.334608 0.331602 1.00000 -24.66190 -24.66029 -24.65252 -19.20543 -19.18536 -19.17132 -19.14875 -19.14768 -19.13349 -6.86938 -1.21238 -1.17168 -1.16510 -1.10587 -1.09144 -1.05753 -1.03662 -1.03294 -1.01991 -0.60540 -0.59534 -0.58610 -0.58003 -0.57592 -0.57110 -0.55687 -0.55254 -0.53385 -0.51372 -0.50893 -0.46062 -0.45265 -0.43573 -0.43322 -0.42645 -0.42114 -0.41453 -0.41125 -0.39996 -0.39763 -0.38435 -0.37393 -0.36854 -0.34919 -0.34310 -0.33547 -0.01050 0.01307 0.01962 0.02591 0.06124 0.07138 0.07910 0.09851 0.10664 0.11158 0.12355 0.13169 0.13696 0.14244 0.15067 0.15481 0.16014 0.16520 0.16696 0.17272 0.17414 0.18663 0.18973 0.19601 0.20178 0.20614 0.21597 0.22199 0.22591 0.23568 0.24090 0.25481 0.26262 0.26712 0.27246 0.27620 0.27782 0.28632 0.29511 0.30555 0.30678 0.31248 0.32684 0.33468 0.35230 0.36316 0.37651 0.38355 0.39082 0.39993 0.41192 0.44145 0.46355 0.46694 0.48182 0.48777 0.49774 0.50041 0.50614 0.51759 0.52268 0.52758 0.53182 0.54268 0.56092 0.56859 0.57752 0.58672 0.59512 0.63255 0.64961 0.67028 0.70950 0.75263 0.88072 0.91348 0.92785 0.93561 0.95147 0.95828 0.97042 0.97552 0.99240 1.00373 1.01742 1.01826 1.03845 1.04493 1.05764 1.06717 1.07580 1.08501 1.11366 1.16023 1.17787 1.19471 1.20152 1.21528 1.24444 1.26486 1.28972 1.29454 1.30115 1.32432 1.35197 1.36146 1.36458 1.38536 1.38661 1.39376 1.40781 1.42165 1.42880 1.43751 1.44091 1.45026 1.45704 1.47462 1.47930 1.53251 1.55034 1.57797 1.58758 1.59945 1.62626 1.63493 1.67436 1.68541 1.69770 1.71779 1.72569 1.74159 1.77765 1.81747 1.84024 1.86062 1.91851 1.94501 1.96008 1.98364 2.00401 2.00676 2.02274 2.07637 2.12277 2.14834 2.17323 2.17818 2.19762 2.24659 2.26566 2.28493 2.32274 2.37214 2.38754 2.41344 2.47239 2.53405 2.60173 2.60925 2.63060 2.63971 2.67527 2.69090 2.70011 2.73065 2.76069 2.77985 2.82083 2.86522 3.09161 3.10109 3.11533 3.11866 3.13800 3.15335 3.16416 3.19528 3.21752 3.22818 3.26248 3.27182 3.28764 3.30372 3.31584 3.32296 3.45275 3.46789 3.50874 3.66637 3.67128 3.69192 3.76434 3.78250 3.79833 3.80450 3.82019 3.82723 3.83414 3.83705 3.85868 3.86411 3.86827 3.88297 3.89507 3.90821 3.90933 3.94211 3.95082 4.08458 4.18955 4.21977 4.35189 4.63855 4.65681 4.94345 4.95717 4.96187 5.05054 5.09727 5.15272 5.28940 5.30794 5.35731 5.37804 5.53772 5.57758 5.60290 5.61061 5.61650 5.67134 5.68501 5.81274 6.30257 6.31766 6.39108 6.41789 6.47155 6.55944 6.57298 6.62342 6.63244 14.53524 49.82013 49.84298 49.86137 49.87159 49.89664 49.94891 66.82543 66.83100 66.84720 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 1.041635 -0.456553 -0.499291 -0.467388 -0.767586 0.516926 0.372927 0.361488 0.340217 0.345290 -0.490445 0.366923 -0.641882 0.478439 0.563695 0.485687 -0.649973 0.336940 -0.619274 0.358156 -0.650838 0.337673 0.337233 1.00000 -1.36761118e+00 1.50737271e-01 6.30330294e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4761 0.3831 1.6021 3.8467 -19.0763 -36.7026 -56.1732 -8.3834 -10.5726 -11.8378 18.2411 0.6148 -18.8558 -8.3834 -10.5726 -11.8378 -89.3380 12.7277 8.6849 -10.5955 2.5224 31.7759 14.8543 -11.1740 -8.8656 -23.4163 -1215.2002 -419.4975 -451.1407 18.7667 -128.3262 -91.2894 -33.5218 1.6805 -80.7145 -209.7101 -262.7834 -110.9025 -94.5303 -37.9508 -7.6778 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0169843 6.928E-9 2.193E-5 14.190763,-12.529197,-1.661566,-5.2550719,2.328316,-12.4430079 C01 [X(B1F3H13O6)] 1.4900301 -0.0490158 0.2603961 -0.000002864 0.000005154 0.000044442 0.000011167 -0.000047852 0.000027617 0.000003213 0.000011633 -0.000002638 -0.000005446 -0.000025765 -0.000009624 -0.000019817 -0.000007136 0.000009326 -0.000011846 -0.000008325 -0.000000745 -0.000012970 -0.000018605 0.000001709 0.000009131 0.000028176 -0.000006103 -0.000002010 -0.000027573 -0.000065032 0.000003129 0.000033377 0.000014383 0.000004720 0.000019042 0.000042160 -0.000008664 -0.000031463 -0.000004451 0.000015701 -0.000008940 -0.000003148 -0.000020429 -0.000005637 -0.000035872 -0.000005082 -0.000001640 0.000003564 -0.000004351 0.000017082 0.000016061 0.000020489 -0.000011237 -0.000029579 0.000004854 -0.000003103 -0.000043209 0.000004590 0.000022348 0.000000458 0.000005403 0.000038521 0.000009450 -0.000001023 0.000042304 -0.000009070 0.000008446 0.000034763 0.000029711 0.000003661 -0.000055126 0.000010591 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:.0049,-.558,-.7388;.8978,-1.5719,-1.2149;-.1768,-.749,.6691;.6532,.6942,-.9285;-1.2811,-.6359,-1.3742;-2.2577,.4589,-.8411;2.524,-1.4553,-.6439;1.3412,-.3646,1.7072;-.974,3.6152,-1.185;-1.707,-.2609,1.8167;3.3064,-1.2872,-.0672;3.8915,-.6689,-.5347;-2.7648,1.1994,-.3527;-2.135,2.0009,-.3892;2.904,-.8131,.8528;-2.7802,.8854,.6164;-.9262,3.0039,-.4381;-.211,2.3808,-.655;2.2931,-.2726,1.9018;2.4594,-.7905,2.7028;-2.5027,.2525,2.034;-3.1712,-.4005,2.281;-1.2176,-.5948,-2.3369; Gaussian 16 GINC-CIBELES2-236 LAMSABHI Optimization basicity/ CONF64 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:.0049,-.558,-.7388;.8978,-1.5719,-1.2149;-.1768,-.749,.6691;.6532,.6942,-.9285;-1.2811,-.6359,-1.3742;-2.2577,.4589,-.8411;2.524,-1.4553,-.6439;1.3412,-.3646,1.7072;-.974,3.6152,-1.185;-1.707,-.2609,1.8167;3.3064,-1.2872,-.0672;3.8915,-.6689,-.5347;-2.7648,1.1994,-.3527;-2.135,2.0009,-.3892;2.904,-.8131,.8528;-2.7802,.8854,.6164;-.9262,3.0039,-.4381;-.211,2.3808,-.655;2.2931,-.2726,1.9018;2.4594,-.7905,2.7028;-2.5027,.2525,2.034;-3.1712,-.4005,2.281;-1.2176,-.5948,-2.3369; Optimization basicity/ CONF64 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/CONF64/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 R23 1 1 1 1 2 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 7 8 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4325 1.4324 1.4228 1.4365 1.7275 1.8787 1.5609 0.9657 1.0218 0.9864 0.9759 0.9664 0.9715 0.9712 1.1104 1.02 1.0189 1.5716 1.3289 1.5771 0.973 0.9682 0.9666 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 2 3 3 4 1 1 1 1 6 2 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 3 5 5 5 7 8 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 8 6 23 23 11 19 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.1398 107.1319 111.8793 107.8318 108.2995 113.3711 115.4152 114.4153 111.7779 112.3146 110.599 162.0678 156.5715 107.7553 105.651 110.1941 104.2386 103.8162 106.5903 112.9342 105.6124 99.4127 104.6341 106.3861 110.8865 98.9242 105.465 112.2787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 5 13 11 13 5 13 11 13 6 14 15 16 6 14 15 16 13 17 19 21 13 17 19 21 10 1 1 2 10 1 1 2 -1 -1 -1 -1 -2 -2 -2 -2 171.4434 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.9505 174.1343 167.6016 173.2574 181.5913 178.2267 177.9148 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 2 2 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 5 5 7 7 8 8 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 3 3 3 5 5 5 5 5 5 7 8 13 13 13 13 11 11 19 19 19 19 19 19 17 17 17 17 21 21 21 21 7 7 7 8 8 8 6 23 6 23 6 23 11 19 14 16 14 16 12 15 15 20 8 20 8 20 9 18 9 18 10 22 10 22 -67.3814 48.607 173.4346 69.4435 -46.0881 -169.1319 179.3028 -55.7018 60.2132 -174.7915 -59.4088 65.5866 34.6152 -28.0568 47.0977 -62.0338 -78.0125 172.856 -123.28 -5.4964 -9.1828 -126.625 6.3956 119.6963 121.5458 -125.1535 93.4676 -16.3969 -159.8757 90.2598 23.8456 -85.1585 -83.0475 167.9483 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00001 0.00029 0.00148 0.00154 0.00210 0.00235 0.00341 0.00354 0.00738 0.00794 0.00928 0.01161 0.01199 0.01227 0.01382 0.01600 0.01831 0.01892 0.01934 0.02506 0.02698 0.03203 0.03255 0.03462 0.03753 0.04066 0.04174 0.04220 0.04451 0.05040 0.05453 0.06144 0.06314 0.06646 0.06779 0.07664 0.08059 0.08215 0.08517 0.08763 0.09666 0.10348 0.13476 0.15932 0.22273 0.23453 0.24967 0.26882 0.33051 0.34841 0.37461 0.38424 0.41398 0.43784 0.48166 0.48938 0.49983 0.50748 0.51679 0.52272 0.52283 0.52311 0.63703 Angle between quadratic step and forces= 81.36 degrees. 1 2 3 0.00251881 0.00000543 0.00000000 0.00000578 0.00000139 0.00000139 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2.70700 2.70679 2.68862 2.71460 3.26442 3.55032 2.94959 1.82485 1.93095 1.86407 1.84423 1.82621 1.83596 1.83528 2.09840 1.92743 1.92539 2.96983 2.51124 2.98026 1.83879 1.82968 1.82659 1.88740 1.86980 1.95266 1.88202 1.89018 1.97870 2.01438 1.99692 1.95089 1.96026 1.93032 2.82862 2.73269 1.88068 1.84396 1.92325 1.81931 1.81193 1.86035 1.97107 1.84328 1.73508 1.82621 1.85679 1.93533 1.72655 1.84071 1.95963 2.99225 2.93129 3.03922 2.92520 3.02391 3.16937 3.11064 3.10520 -1.17603 0.84835 3.02701 1.21202 -0.80439 -2.95191 3.12942 -0.97218 1.05092 -3.05069 -1.03688 1.14470 0.60415 -0.48968 0.82201 -1.08269 -1.36158 3.01691 -2.15164 -0.09593 -0.16027 -2.21002 0.11162 2.08909 2.12138 -2.18434 1.63132 -0.28618 -2.79036 1.57533 0.41618 -1.48630 -1.44945 2.93125 0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00006 -0.00009 0.00001 -0.00059 -0.00153 -0.00003 0.00000 -0.00002 0.00003 0.00003 0.00001 -0.00001 -0.00002 0.00012 -0.00018 0.00013 0.00105 -0.00037 -0.00067 -0.00001 -0.00001 0.00001 0.00001 0.00005 -0.00013 -0.00001 0.00002 0.00006 0.00110 0.00017 0.00036 0.00000 0.00140 -0.00075 0.00156 0.00012 0.00006 0.00024 -0.00012 0.00030 0.00016 -0.00096 -0.00016 0.00018 -0.00031 -0.00009 -0.00012 0.00022 0.00003 0.00099 -0.00007 -0.00036 -0.00015 0.00024 -0.00043 -0.00035 0.00008 -0.00017 0.00051 0.00053 0.00056 -0.00191 -0.00197 -0.00205 -0.00108 0.00106 -0.00102 0.00112 -0.00106 0.00108 0.00753 -0.00531 0.00093 0.00077 -0.00023 -0.00039 -0.00748 -0.00711 0.00661 0.00693 -0.00098 -0.00135 -0.00070 -0.00108 -0.00141 -0.00096 -0.00114 -0.00069 -0.00012 -0.00055 -0.00017 -0.00059 0.00015 -0.00006 -0.00009 0.00001 -0.00059 -0.00153 -0.00003 0.00000 -0.00002 0.00003 0.00003 0.00001 -0.00001 -0.00002 0.00012 -0.00018 0.00013 0.00105 -0.00037 -0.00067 -0.00001 -0.00001 0.00001 0.00001 0.00005 -0.00013 -0.00001 0.00001 0.00006 0.00109 0.00017 0.00036 0.00000 0.00140 -0.00075 0.00155 0.00012 0.00005 0.00024 -0.00012 0.00030 0.00016 -0.00096 -0.00016 0.00018 -0.00031 -0.00010 -0.00012 0.00022 0.00003 0.00099 -0.00007 -0.00036 -0.00016 0.00024 -0.00043 -0.00035 0.00008 -0.00017 0.00050 0.00053 0.00056 -0.00191 -0.00197 -0.00205 -0.00108 0.00106 -0.00102 0.00112 -0.00106 0.00108 0.00753 -0.00531 0.00093 0.00077 -0.00023 -0.00039 -0.00748 -0.00711 0.00661 0.00693 -0.00097 -0.00135 -0.00070 -0.00108 -0.00141 -0.00096 -0.00114 -0.00069 -0.00012 -0.00055 -0.00017 -0.00059 2.70715 2.70673 2.68852 2.71461 3.26383 3.54879 2.94956 1.82485 1.93093 1.86409 1.84426 1.82623 1.83595 1.83527 2.09853 1.92726 1.92552 2.97088 2.51087 2.97959 1.83878 1.82968 1.82660 1.88741 1.86985 1.95253 1.88201 1.89020 1.97876 2.01547 1.99709 1.95125 1.96026 1.93171 2.82787 2.73424 1.88081 1.84401 1.92350 1.81919 1.81223 1.86051 1.97011 1.84313 1.73526 1.82590 1.85669 1.93521 1.72677 1.84074 1.96062 2.99218 2.93093 3.03906 2.92544 3.02348 3.16901 3.11072 3.10503 -1.17552 0.84888 3.02756 1.21011 -0.80636 -2.95396 3.12835 -0.97112 1.04990 -3.04957 -1.03794 1.14578 0.61168 -0.49500 0.82294 -1.08192 -1.36181 3.01651 -2.15912 -0.10304 -0.15366 -2.20309 0.11065 2.08774 2.12068 -2.18542 1.62991 -0.28714 -2.79150 1.57464 0.41606 -1.48685 -1.44962 2.93066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000008 0.010120 0.002517 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.009429e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 697.0277765325 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) -0.0226426880 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.432483 0.000000 1.432373 2.319770 0.000000 1.422756 2.297163 2.307389 0.000000 1.436504 2.376807 2.325371 2.389406 0.000000 2.482649 3.771036 2.840737 2.921672 1.560855 0.000000 2.675844 1.727456 3.084977 2.863758 3.960254 5.154337 0.000000 2.793938 3.192644 1.878749 2.922525 4.055242 4.485932 2.848966 0.000000 4.309644 5.514610 4.808316 3.353539 4.266364 3.424688 6.183790 5.437245 0.000000 3.090248 4.206497 1.974067 3.744225 3.240976 2.808100 5.038147 3.051933 4.957025 0.000000 3.447141 2.683202 3.600585 3.421558 4.814315 5.882714 0.986422 2.803881 6.603426 5.453133 0.000000 3.893562 3.200076 4.243385 3.535467 5.240409 6.259224 1.581306 3.409182 6.515348 6.085949 0.971190 0.000000 3.302813 4.673128 3.396800 3.502791 2.571563 1.021814 5.924829 4.852653 3.120209 2.820974 6.566882 6.915906 0.000000 3.353989 4.758643 3.537876 3.126120 2.941410 1.611549 5.806602 4.698296 2.141813 3.188235 6.365852 6.593002 1.019954 0.000000 3.317129 2.979286 3.086951 3.242064 4.744077 5.579442 1.672446 1.836757 6.229099 4.742982 1.110428 1.709040 6.135050 5.903625 0.000000 3.417141 4.787485 3.074410 3.769873 2.919614 1.606066 5.933144 4.442764 3.736247 1.976482 6.498797 6.946412 1.018872 1.634578 5.937292 0.000000 3.693858 4.986849 3.983968 2.840772 3.774984 2.900456 5.641888 4.592346 0.966391 4.043879 6.038701 6.058771 2.577622 1.571567 5.559331 3.006278 0.000000 2.947900 4.143287 3.398563 1.914782 3.280644 2.813751 4.711280 3.940345 1.544952 3.914872 5.115846 5.113273 2.829996 1.979098 4.709325 3.233223 0.973047 0.000000 3.505755 3.653652 2.801218 3.410950 4.862007 5.363569 2.816594 0.975922 5.942842 4.001007 2.435859 2.940828 5.729888 5.479522 1.328890 5.360169 5.154992 4.455137 0.000000 4.233604 4.289251 3.329724 4.318906 5.535079 6.030814 3.412755 1.556606 6.805412 4.292369 2.938894 3.542155 6.370857 6.201651 1.902852 5.883447 5.976998 5.335076 0.968226 0.000000 3.825380 5.044545 2.876803 4.351061 3.727919 2.892945 5.946078 3.906810 4.899735 0.971547 6.366430 6.952194 2.581079 3.010664 5.635930 1.577086 4.020871 4.124664 4.826253 5.114432 0.000000 4.385421 5.490969 3.418558 5.111353 4.121711 3.364661 6.488731 4.548910 5.741722 1.542404 6.946938 7.608040 3.108306 3.737701 6.254520 2.139468 4.901436 5.011897 5.478943 5.659843 0.966589 0.000000 2.012328 2.586162 3.184784 2.672936 0.965669 2.104608 4.195903 4.791096 4.371523 4.195659 5.108499 5.418098 3.090314 3.372369 5.216216 3.654452 4.079361 3.563120 5.513155 6.241513 4.634048 5.017943 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:-.291,-.6733,-.6169;-1.5258,-1.107,-1.1993;-.2428,.7565,-.687;-.3237,-1.0413,.7571;.8462,-1.198,-1.3204;2.1901,-.71,-.6945;-2.9507,-.6758,-.323;-1.464,1.6311,.4415;2.4201,-1.4779,2.6351;1.3208,1.9592,-.7634;-3.5942,-.1806,.2371;-3.8402,-.753,.9821;2.9583,-.2648,-.1888;2.7423,-.4323,.7938;-3.0462,.7125,.6046;2.8133,.7303,-.353;2.0935,-.6769,2.2042;1.1833,-.881,1.9274;-2.2845,1.7425,.958;-2.6781,2.5784,.6684;2.2556,2.1812,-.6193;2.5665,2.5449,-1.4592;.8286,-2.1618,-1.3786; 1.1379262 0.5507498 0.5223350 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.70D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016984253361 -784.016984253 1 7.814067315087e+02 -3.238795468281e+03 9.763559827402e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.86D+01 8.62D-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= 1.70D+00 1.42D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.83D-02 1.82D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 4.72D-05 6.27D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 8.58D-08 2.36D-05. 43 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.11D-10 6.75D-07. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 8.17D-14 2.66D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 6.45D-17 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 394 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.627 2.303 80.801 -0.444 -0.127 76.111 75.825 2.153 77.228 -0.509 -0.747 72.722 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3513.200S Thu Jun 29 15:13:24 2023 -24.66190 -24.66029 -24.65252 -19.20543 -19.18536 -19.17132 -19.14875 -19.14768 -19.13349 -6.86938 -1.21238 -1.17168 -1.16510 -1.10587 -1.09144 -1.05753 -1.03662 -1.03294 -1.01991 -0.60540 -0.59534 -0.58610 -0.58003 -0.57592 -0.57110 -0.55687 -0.55254 -0.53385 -0.51372 -0.50893 -0.46062 -0.45265 -0.43573 -0.43322 -0.42645 -0.42114 -0.41453 -0.41125 -0.39996 -0.39763 -0.38435 -0.37393 -0.36854 -0.34919 -0.34310 -0.33547 -0.01050 0.01307 0.01962 0.02591 0.06124 0.07138 0.07910 0.09851 0.10664 0.11158 0.12354 0.13169 0.13696 0.14244 0.15067 0.15481 0.16014 0.16520 0.16696 0.17272 0.17414 0.18663 0.18973 0.19601 0.20178 0.20614 0.21597 0.22199 0.22591 0.23568 0.24090 0.25481 0.26262 0.26712 0.27246 0.27620 0.27782 0.28632 0.29511 0.30555 0.30678 0.31248 0.32684 0.33468 0.35230 0.36316 0.37651 0.38355 0.39082 0.39993 0.41192 0.44145 0.46355 0.46694 0.48182 0.48777 0.49774 0.50041 0.50614 0.51759 0.52268 0.52758 0.53182 0.54268 0.56092 0.56859 0.57752 0.58672 0.59512 0.63255 0.64961 0.67028 0.70950 0.75263 0.88072 0.91348 0.92785 0.93561 0.95147 0.95828 0.97042 0.97552 0.99240 1.00373 1.01742 1.01826 1.03845 1.04493 1.05764 1.06717 1.07580 1.08501 1.11366 1.16023 1.17787 1.19471 1.20152 1.21528 1.24444 1.26486 1.28972 1.29454 1.30115 1.32432 1.35197 1.36146 1.36458 1.38536 1.38661 1.39376 1.40781 1.42165 1.42880 1.43751 1.44091 1.45026 1.45704 1.47462 1.47930 1.53251 1.55034 1.57797 1.58758 1.59945 1.62626 1.63493 1.67436 1.68541 1.69770 1.71779 1.72569 1.74159 1.77765 1.81747 1.84024 1.86062 1.91851 1.94501 1.96008 1.98364 2.00401 2.00676 2.02274 2.07637 2.12277 2.14834 2.17323 2.17818 2.19762 2.24659 2.26566 2.28493 2.32274 2.37214 2.38754 2.41344 2.47239 2.53405 2.60173 2.60925 2.63060 2.63971 2.67527 2.69090 2.70011 2.73065 2.76069 2.77985 2.82083 2.86522 3.09161 3.10109 3.11533 3.11866 3.13800 3.15335 3.16416 3.19528 3.21752 3.22818 3.26248 3.27182 3.28764 3.30372 3.31584 3.32296 3.45275 3.46789 3.50874 3.66637 3.67128 3.69192 3.76434 3.78250 3.79833 3.80450 3.82019 3.82723 3.83414 3.83705 3.85868 3.86411 3.86827 3.88297 3.89507 3.90821 3.90933 3.94211 3.95082 4.08458 4.18955 4.21977 4.35189 4.63855 4.65681 4.94345 4.95717 4.96187 5.05054 5.09727 5.15272 5.28940 5.30794 5.35731 5.37804 5.53772 5.57758 5.60290 5.61061 5.61650 5.67134 5.68501 5.81274 6.30257 6.31766 6.39108 6.41789 6.47155 6.55944 6.57298 6.62342 6.63244 14.53524 49.82013 49.84298 49.86137 49.87159 49.89664 49.94891 66.82543 66.83100 66.84720 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 1.041635 -0.456553 -0.499291 -0.467388 -0.767587 0.516926 0.372927 0.361488 0.340217 0.345290 -0.490445 0.366923 -0.641882 0.478439 0.563695 0.485687 -0.649973 0.336940 -0.619275 0.358156 -0.650838 0.337673 0.337233 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.041635 -0.456553 -0.499291 -0.467388 -0.430353 0.813100 0.839169 0.027184 0.100370 0.032126 1.00000 -1.36761122e+00 1.50737029e-01 6.30330462e-01 7.96271017e+01 2.30310194e+00 8.08013068e+01 -4.43695942e-01 -1.26688067e-01 7.61110452e+01 -24.5714 -17.4582 -13.8923 -0.0012 -0.0006 0.0007 25.0632 38.3613 44.8886 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 -784.0169843 1.612E-9 2.193E-5 0.171581 0.190116 -783.8268683 -783.8259241 -783.8930221 14.1907628,-12.5291981,-1.6615648,-5.2550718,2.328316,-12.4430088 C01 [X(B1F3H13O6)] 1.4900302 -0.0490157 0.2603959 2.4545721 -0.0037613 0.0998979 -0.0833152 2.2736515 -0.033687 0.0913678 -0.0173074 2.2554198 -1.2107156 0.3710538 0.0324103 0.3675746 -0.9435883 -0.1539821 0.0714596 -0.1551215 -0.6719667 -0.7982819 0.0072301 0.0415973 -0.0139231 -0.5909359 0.0528748 0.0419456 0.0714137 -1.3827098 -0.809063 -0.2475009 0.0225424 -0.2091309 -1.2802763 0.0702141 0.018867 0.0567207 -0.6062248 -1.4798745 0.1858482 -0.2239005 0.1833063 -1.0664319 -0.1692764 -0.2408068 -0.1445311 -0.9568876 0.7737655 -0.4527796 -0.2577386 -0.4916089 0.9574328 0.3790625 -0.2960913 0.3890076 0.6056602 0.9156483 0.0046606 0.2205537 0.0803693 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0.000019036 0.000042163 -0.000008661 -0.000031457 -0.000004455 0.000015690 -0.000008932 -0.000003173 -0.000020421 -0.000005638 -0.000035874 -0.000005082 -0.000001640 0.000003567 -0.000004345 0.000017068 0.000016086 0.000020478 -0.000011231 -0.000029550 0.000004868 -0.000003126 -0.000043217 0.000004590 0.000022356 0.000000450 0.000005405 0.000038513 0.000009457 -0.000001025 0.000042305 -0.000009074 0.000008448 0.000034766 0.000029707 0.000003654 -0.000055119 0.000010537 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:.0049,-.558,-.7388;.8978,-1.5719,-1.2149;-.1768,-.749,.6691;.6532,.6942,-.9285;-1.2811,-.6359,-1.3742;-2.2577,.4589,-.8411;2.524,-1.4553,-.6439;1.3412,-.3646,1.7072;-.974,3.6152,-1.185;-1.707,-.2609,1.8167;3.3064,-1.2872,-.0672;3.8915,-.6689,-.5347;-2.7648,1.1994,-.3527;-2.135,2.0009,-.3892;2.904,-.8131,.8528;-2.7802,.8854,.6164;-.9262,3.0039,-.4381;-.211,2.3808,-.655;2.2931,-.2726,1.9018;2.4594,-.7905,2.7028;-2.5027,.2525,2.034;-3.1712,-.4005,2.281;-1.2176,-.5948,-2.3369; Gaussian 16 29-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:.0049,-.558,-.7388;.8978,-1.5719,-1.2149;-.1768,-.749,.6691;.6532,.6942,-.9285;-1.2811,-.6359,-1.3742;-2.2577,.4589,-.8411;2.524,-1.4553,-.6439;1.3412,-.3646,1.7072;-.974,3.6152,-1.185;-1.707,-.2609,1.8167;3.3064,-1.2872,-.0672;3.8915,-.6689,-.5347;-2.7648,1.1994,-.3527;-2.135,2.0009,-.3892;2.904,-.8131,.8528;-2.7802,.8854,.6164;-.9262,3.0039,-.4381;-.211,2.3808,-.655;2.2931,-.2726,1.9018;2.4594,-.7905,2.7028;-2.5027,.2525,2.034;-3.1712,-.4005,2.281;-1.2176,-.5948,-2.3369; 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/ CONF64 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 46 697.0277765325 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) -0.0226426880 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.432483 0.000000 1.432373 2.319770 0.000000 1.422756 2.297163 2.307389 0.000000 1.436504 2.376807 2.325371 2.389406 0.000000 2.482649 3.771036 2.840737 2.921672 1.560855 0.000000 2.675844 1.727456 3.084977 2.863758 3.960254 5.154337 0.000000 2.793938 3.192644 1.878749 2.922525 4.055242 4.485932 2.848966 0.000000 4.309644 5.514610 4.808316 3.353539 4.266364 3.424688 6.183790 5.437245 0.000000 3.090248 4.206497 1.974067 3.744225 3.240976 2.808100 5.038147 3.051933 4.957025 0.000000 3.447141 2.683202 3.600585 3.421558 4.814315 5.882714 0.986422 2.803881 6.603426 5.453133 0.000000 3.893562 3.200076 4.243385 3.535467 5.240409 6.259224 1.581306 3.409182 6.515348 6.085949 0.971190 0.000000 3.302813 4.673128 3.396800 3.502791 2.571563 1.021814 5.924829 4.852653 3.120209 2.820974 6.566882 6.915906 0.000000 3.353989 4.758643 3.537876 3.126120 2.941410 1.611549 5.806602 4.698296 2.141813 3.188235 6.365852 6.593002 1.019954 0.000000 3.317129 2.979286 3.086951 3.242064 4.744077 5.579442 1.672446 1.836757 6.229099 4.742982 1.110428 1.709040 6.135050 5.903625 0.000000 3.417141 4.787485 3.074410 3.769873 2.919614 1.606066 5.933144 4.442764 3.736247 1.976482 6.498797 6.946412 1.018872 1.634578 5.937292 0.000000 3.693858 4.986849 3.983968 2.840772 3.774984 2.900456 5.641888 4.592346 0.966391 4.043879 6.038701 6.058771 2.577622 1.571567 5.559331 3.006278 0.000000 2.947900 4.143287 3.398563 1.914782 3.280644 2.813751 4.711280 3.940345 1.544952 3.914872 5.115846 5.113273 2.829996 1.979098 4.709325 3.233223 0.973047 0.000000 3.505755 3.653652 2.801218 3.410950 4.862007 5.363569 2.816594 0.975922 5.942842 4.001007 2.435859 2.940828 5.729888 5.479522 1.328890 5.360169 5.154992 4.455137 0.000000 4.233604 4.289251 3.329724 4.318906 5.535079 6.030814 3.412755 1.556606 6.805412 4.292369 2.938894 3.542155 6.370857 6.201651 1.902852 5.883447 5.976998 5.335076 0.968226 0.000000 3.825380 5.044545 2.876803 4.351061 3.727919 2.892945 5.946078 3.906810 4.899735 0.971547 6.366430 6.952194 2.581079 3.010664 5.635930 1.577086 4.020871 4.124664 4.826253 5.114432 0.000000 4.385421 5.490969 3.418558 5.111353 4.121711 3.364661 6.488731 4.548910 5.741722 1.542404 6.946938 7.608040 3.108306 3.737701 6.254520 2.139468 4.901436 5.011897 5.478943 5.659843 0.966589 0.000000 2.012328 2.586162 3.184784 2.672936 0.965669 2.104608 4.195903 4.791096 4.371523 4.195659 5.108499 5.418098 3.090314 3.372369 5.216216 3.654452 4.079361 3.563120 5.513155 6.241513 4.634048 5.017943 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:-.291,-.6733,-.6169;-1.5258,-1.107,-1.1993;-.2428,.7565,-.687;-.3237,-1.0413,.7571;.8462,-1.198,-1.3204;2.1901,-.71,-.6945;-2.9507,-.6758,-.323;-1.464,1.6311,.4415;2.4201,-1.4779,2.6351;1.3208,1.9592,-.7634;-3.5942,-.1806,.2371;-3.8402,-.753,.9821;2.9583,-.2648,-.1888;2.7423,-.4323,.7938;-3.0462,.7125,.6046;2.8133,.7303,-.353;2.0935,-.6769,2.2042;1.1833,-.881,1.9274;-2.2845,1.7425,.958;-2.6781,2.5784,.6684;2.2556,2.1812,-.6193;2.5665,2.5449,-1.4592;.8286,-2.1618,-1.3786; 1.1379262 0.5507498 0.5223350 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.70D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016984253317 -784.016984253 1 7.814067204086e+02 -3.238795466991e+03 9.763559925505e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT66.800S Thu Jun 29 15:13:33 2023 -24.66190 -24.66029 -24.65252 -19.20543 -19.18536 -19.17132 -19.14875 -19.14768 -19.13349 -6.86938 -1.21238 -1.17168 -1.16510 -1.10587 -1.09144 -1.05753 -1.03662 -1.03294 -1.01991 -0.60540 -0.59534 -0.58610 -0.58003 -0.57592 -0.57110 -0.55687 -0.55254 -0.53385 -0.51372 -0.50893 -0.46062 -0.45265 -0.43573 -0.43322 -0.42645 -0.42114 -0.41453 -0.41125 -0.39996 -0.39763 -0.38435 -0.37393 -0.36854 -0.34919 -0.34310 -0.33547 -0.01050 0.01307 0.01962 0.02591 0.06124 0.07138 0.07910 0.09851 0.10664 0.11158 0.12355 0.13169 0.13696 0.14244 0.15067 0.15481 0.16014 0.16520 0.16696 0.17272 0.17414 0.18663 0.18973 0.19601 0.20178 0.20614 0.21597 0.22199 0.22591 0.23568 0.24090 0.25481 0.26262 0.26712 0.27246 0.27620 0.27782 0.28632 0.29511 0.30555 0.30678 0.31248 0.32684 0.33468 0.35230 0.36316 0.37651 0.38355 0.39082 0.39993 0.41192 0.44145 0.46355 0.46694 0.48182 0.48777 0.49774 0.50041 0.50614 0.51759 0.52268 0.52758 0.53182 0.54268 0.56092 0.56859 0.57752 0.58672 0.59512 0.63255 0.64961 0.67028 0.70950 0.75263 0.88072 0.91348 0.92785 0.93561 0.95147 0.95828 0.97042 0.97552 0.99240 1.00373 1.01742 1.01826 1.03845 1.04493 1.05764 1.06717 1.07580 1.08501 1.11366 1.16023 1.17787 1.19471 1.20152 1.21528 1.24444 1.26486 1.28972 1.29454 1.30115 1.32432 1.35197 1.36146 1.36458 1.38536 1.38661 1.39376 1.40781 1.42165 1.42880 1.43751 1.44091 1.45026 1.45704 1.47462 1.47930 1.53251 1.55034 1.57797 1.58758 1.59945 1.62626 1.63493 1.67436 1.68541 1.69770 1.71779 1.72569 1.74159 1.77765 1.81747 1.84024 1.86062 1.91851 1.94501 1.96008 1.98364 2.00401 2.00676 2.02274 2.07637 2.12277 2.14834 2.17323 2.17818 2.19762 2.24659 2.26566 2.28493 2.32274 2.37214 2.38754 2.41344 2.47239 2.53405 2.60173 2.60925 2.63060 2.63971 2.67527 2.69090 2.70011 2.73065 2.76069 2.77985 2.82083 2.86522 3.09161 3.10109 3.11533 3.11866 3.13800 3.15335 3.16416 3.19528 3.21752 3.22818 3.26248 3.27182 3.28764 3.30372 3.31584 3.32296 3.45275 3.46789 3.50874 3.66637 3.67128 3.69192 3.76434 3.78250 3.79833 3.80450 3.82019 3.82723 3.83414 3.83705 3.85868 3.86411 3.86827 3.88297 3.89507 3.90821 3.90933 3.94211 3.95082 4.08458 4.18955 4.21977 4.35189 4.63855 4.65681 4.94345 4.95717 4.96187 5.05054 5.09727 5.15272 5.28940 5.30794 5.35731 5.37804 5.53772 5.57758 5.60290 5.61061 5.61650 5.67134 5.68501 5.81274 6.30257 6.31766 6.39108 6.41789 6.47155 6.55944 6.57298 6.62342 6.63244 14.53524 49.82013 49.84298 49.86137 49.87159 49.89664 49.94891 66.82543 66.83100 66.84720 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 1.041635 -0.456553 -0.499291 -0.467388 -0.767586 0.516926 0.372927 0.361488 0.340217 0.345290 -0.490445 0.366923 -0.641882 0.478439 0.563695 0.485687 -0.649973 0.336940 -0.619274 0.358156 -0.650838 0.337673 0.337233 1.00000 -3.4761 0.3831 1.6021 3.8467 -19.0763 -36.7026 -56.1732 -8.3834 -10.5726 -11.8378 18.2411 0.6148 -18.8558 -8.3834 -10.5726 -11.8378 -89.3380 12.7277 8.6849 -10.5955 2.5224 31.7759 14.8543 -11.1740 -8.8656 -23.4163 -1215.2002 -419.4975 -451.1407 18.7667 -128.3262 -91.2894 -33.5218 1.6805 -80.7145 -209.7101 -262.7834 -110.9025 -94.5303 -37.9508 -7.6778 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-236 LAMSABHI 29-Jun-2023 0 Wavefunction basicity/ CONF64 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0169843 RMSD=1.960e-09 Dipole=1.4900298,-0.0490159,0.2603962 Quadrupole=14.1907632,-12.5291968,-1.6615664,-5.2550713,2.3283163,-12.4430076 PG=C01 [X(B1F3H13O6)] 0 0.0048560924 -0.5579937183 -0.738814255 0 0.8977682877 -1.5719210445 -1.2149081756 0 -0.1767969516 -0.7490147503 0.6690943858 0 0.6532005665 0.6941613928 -0.9285260247 0 -1.2811412111 -0.6358672843 -1.3741803953 0 -2.2576708089 0.4588897502 -0.8411094035 0 2.5239641125 -1.4553429545 -0.6439446481 0 1.3411808837 -0.3645512257 1.7071833871 0 -0.974015071 3.6152221912 -1.1850310103 0 -1.7070228333 -0.260884195 1.8167348531 0 3.3063605365 -1.2872358465 -0.0672094415 0 3.8914796922 -0.6689035646 -0.5346611009 0 -2.7647947242 1.1994282659 -0.3527121232 0 -2.1350165723 2.0008993079 -0.3891658208 0 2.9040194326 -0.8130852369 0.8527650549 0 -2.7802285108 0.8854176789 0.6164417672 0 -0.9261559481 3.0039381516 -0.4380687259 0 -0.2110054576 2.3807983095 -0.6550389501 0 2.2930623843 -0.2725679179 1.9018218592 0 2.4593718897 -0.7904857633 2.7027987088 0 -2.5027240061 0.2524788356 2.0340381315 0 -3.1712441112 -0.4004886543 2.2810363543 0 -1.2175618937 -0.5947834038 -2.3368776425 Gaussian 16 29-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:.0049,-.558,-.7388;.8978,-1.5719,-1.2149;-.1768,-.749,.6691;.6532,.6942,-.9285;-1.2811,-.6359,-1.3742;-2.2577,.4589,-.8411;2.524,-1.4553,-.6439;1.3412,-.3646,1.7072;-.974,3.6152,-1.185;-1.707,-.2609,1.8167;3.3064,-1.2872,-.0672;3.8915,-.6689,-.5347;-2.7648,1.1994,-.3527;-2.135,2.0009,-.3892;2.904,-.8131,.8528;-2.7802,.8854,.6164;-.9262,3.0039,-.4381;-.211,2.3808,-.655;2.2931,-.2726,1.9018;2.4594,-.7905,2.7028;-2.5027,.2525,2.034;-3.1712,-.4005,2.281;-1.2176,-.5948,-2.3369; 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/ CONF64 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 46 697.0277765325 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) -0.0226426880 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.432483 0.000000 1.432373 2.319770 0.000000 1.422756 2.297163 2.307389 0.000000 1.436504 2.376807 2.325371 2.389406 0.000000 2.482649 3.771036 2.840737 2.921672 1.560855 0.000000 2.675844 1.727456 3.084977 2.863758 3.960254 5.154337 0.000000 2.793938 3.192644 1.878749 2.922525 4.055242 4.485932 2.848966 0.000000 4.309644 5.514610 4.808316 3.353539 4.266364 3.424688 6.183790 5.437245 0.000000 3.090248 4.206497 1.974067 3.744225 3.240976 2.808100 5.038147 3.051933 4.957025 0.000000 3.447141 2.683202 3.600585 3.421558 4.814315 5.882714 0.986422 2.803881 6.603426 5.453133 0.000000 3.893562 3.200076 4.243385 3.535467 5.240409 6.259224 1.581306 3.409182 6.515348 6.085949 0.971190 0.000000 3.302813 4.673128 3.396800 3.502791 2.571563 1.021814 5.924829 4.852653 3.120209 2.820974 6.566882 6.915906 0.000000 3.353989 4.758643 3.537876 3.126120 2.941410 1.611549 5.806602 4.698296 2.141813 3.188235 6.365852 6.593002 1.019954 0.000000 3.317129 2.979286 3.086951 3.242064 4.744077 5.579442 1.672446 1.836757 6.229099 4.742982 1.110428 1.709040 6.135050 5.903625 0.000000 3.417141 4.787485 3.074410 3.769873 2.919614 1.606066 5.933144 4.442764 3.736247 1.976482 6.498797 6.946412 1.018872 1.634578 5.937292 0.000000 3.693858 4.986849 3.983968 2.840772 3.774984 2.900456 5.641888 4.592346 0.966391 4.043879 6.038701 6.058771 2.577622 1.571567 5.559331 3.006278 0.000000 2.947900 4.143287 3.398563 1.914782 3.280644 2.813751 4.711280 3.940345 1.544952 3.914872 5.115846 5.113273 2.829996 1.979098 4.709325 3.233223 0.973047 0.000000 3.505755 3.653652 2.801218 3.410950 4.862007 5.363569 2.816594 0.975922 5.942842 4.001007 2.435859 2.940828 5.729888 5.479522 1.328890 5.360169 5.154992 4.455137 0.000000 4.233604 4.289251 3.329724 4.318906 5.535079 6.030814 3.412755 1.556606 6.805412 4.292369 2.938894 3.542155 6.370857 6.201651 1.902852 5.883447 5.976998 5.335076 0.968226 0.000000 3.825380 5.044545 2.876803 4.351061 3.727919 2.892945 5.946078 3.906810 4.899735 0.971547 6.366430 6.952194 2.581079 3.010664 5.635930 1.577086 4.020871 4.124664 4.826253 5.114432 0.000000 4.385421 5.490969 3.418558 5.111353 4.121711 3.364661 6.488731 4.548910 5.741722 1.542404 6.946938 7.608040 3.108306 3.737701 6.254520 2.139468 4.901436 5.011897 5.478943 5.659843 0.966589 0.000000 2.012328 2.586162 3.184784 2.672936 0.965669 2.104608 4.195903 4.791096 4.371523 4.195659 5.108499 5.418098 3.090314 3.372369 5.216216 3.654452 4.079361 3.563120 5.513155 6.241513 4.634048 5.017943 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:-.291,-.6733,-.6169;-1.5258,-1.107,-1.1993;-.2428,.7565,-.687;-.3237,-1.0413,.7571;.8462,-1.198,-1.3204;2.1901,-.71,-.6945;-2.9507,-.6758,-.323;-1.464,1.6311,.4415;2.4201,-1.4779,2.6351;1.3208,1.9592,-.7634;-3.5942,-.1806,.2371;-3.8402,-.753,.9821;2.9583,-.2648,-.1888;2.7423,-.4323,.7938;-3.0462,.7125,.6046;2.8133,.7303,-.353;2.0935,-.6769,2.2042;1.1833,-.881,1.9274;-2.2845,1.7425,.958;-2.6781,2.5784,.6684;2.2556,2.1812,-.6193;2.5665,2.5449,-1.4592;.8286,-2.1618,-1.3786; 1.1379262 0.5507498 0.5223350 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.70D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016984253317 -784.016984253 1 7.814067204086e+02 -3.238795466991e+03 9.763559925505e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1094.900S Thu Jun 29 15:16:09 2023 -24.66190 -24.66029 -24.65252 -19.20543 -19.18536 -19.17132 -19.14875 -19.14768 -19.13349 -6.86938 -1.21238 -1.17168 -1.16510 -1.10587 -1.09144 -1.05753 -1.03662 -1.03294 -1.01991 -0.60540 -0.59534 -0.58610 -0.58003 -0.57592 -0.57110 -0.55687 -0.55254 -0.53385 -0.51372 -0.50893 -0.46062 -0.45265 -0.43573 -0.43322 -0.42645 -0.42114 -0.41453 -0.41125 -0.39996 -0.39763 -0.38435 -0.37393 -0.36854 -0.34919 -0.34310 -0.33547 -0.01050 0.01307 0.01962 0.02591 0.06124 0.07138 0.07910 0.09851 0.10664 0.11158 0.12355 0.13169 0.13696 0.14244 0.15067 0.15481 0.16014 0.16520 0.16696 0.17272 0.17414 0.18663 0.18973 0.19601 0.20178 0.20614 0.21597 0.22199 0.22591 0.23568 0.24090 0.25481 0.26262 0.26712 0.27246 0.27620 0.27782 0.28632 0.29511 0.30555 0.30678 0.31248 0.32684 0.33468 0.35230 0.36316 0.37651 0.38355 0.39082 0.39993 0.41192 0.44145 0.46355 0.46694 0.48182 0.48777 0.49774 0.50041 0.50614 0.51759 0.52268 0.52758 0.53182 0.54268 0.56092 0.56859 0.57752 0.58672 0.59512 0.63255 0.64961 0.67028 0.70950 0.75263 0.88072 0.91348 0.92785 0.93561 0.95147 0.95828 0.97042 0.97552 0.99240 1.00373 1.01742 1.01826 1.03845 1.04493 1.05764 1.06717 1.07580 1.08501 1.11366 1.16023 1.17787 1.19471 1.20152 1.21528 1.24444 1.26486 1.28972 1.29454 1.30115 1.32432 1.35197 1.36146 1.36458 1.38536 1.38661 1.39376 1.40781 1.42165 1.42880 1.43751 1.44091 1.45026 1.45704 1.47462 1.47930 1.53251 1.55034 1.57797 1.58758 1.59945 1.62626 1.63493 1.67436 1.68541 1.69770 1.71779 1.72569 1.74159 1.77765 1.81747 1.84024 1.86062 1.91851 1.94501 1.96008 1.98364 2.00401 2.00676 2.02274 2.07637 2.12277 2.14834 2.17323 2.17818 2.19762 2.24659 2.26566 2.28493 2.32274 2.37214 2.38754 2.41344 2.47239 2.53405 2.60173 2.60925 2.63060 2.63971 2.67527 2.69090 2.70011 2.73065 2.76069 2.77985 2.82083 2.86522 3.09161 3.10109 3.11533 3.11866 3.13800 3.15335 3.16416 3.19528 3.21752 3.22818 3.26248 3.27182 3.28764 3.30372 3.31584 3.32296 3.45275 3.46789 3.50874 3.66637 3.67128 3.69192 3.76434 3.78250 3.79833 3.80450 3.82019 3.82723 3.83414 3.83705 3.85868 3.86411 3.86827 3.88297 3.89507 3.90821 3.90933 3.94211 3.95082 4.08458 4.18955 4.21977 4.35189 4.63855 4.65681 4.94345 4.95717 4.96187 5.05054 5.09727 5.15272 5.28940 5.30794 5.35731 5.37804 5.53772 5.57758 5.60290 5.61061 5.61650 5.67134 5.68501 5.81274 6.30257 6.31766 6.39108 6.41789 6.47155 6.55944 6.57298 6.62342 6.63244 14.53524 49.82013 49.84298 49.86137 49.87159 49.89664 49.94891 66.82543 66.83100 66.84720 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 1.041635 -0.456553 -0.499291 -0.467388 -0.767586 0.516926 0.372927 0.361488 0.340217 0.345290 -0.490445 0.366923 -0.641882 0.478439 0.563695 0.485687 -0.649973 0.336940 -0.619274 0.358156 -0.650838 0.337673 0.337233 1.00000 -3.4761 0.3831 1.6021 3.8467 -19.0763 -36.7026 -56.1732 -8.3834 -10.5726 -11.8378 18.2411 0.6148 -18.8558 -8.3834 -10.5726 -11.8378 -89.3380 12.7277 8.6849 -10.5955 2.5224 31.7759 14.8543 -11.1740 -8.8656 -23.4163 -1215.2002 -419.4975 -451.1407 18.7667 -128.3262 -91.2894 -33.5218 1.6805 -80.7145 -209.7101 -262.7834 -110.9025 -94.5303 -37.9508 -7.6778 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-236 LAMSABHI 29-Jun-2023 0 Wavefunction basicity/ CONF64 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0169843 RMSD=1.960e-09 Dipole=1.4900298,-0.0490159,0.2603962 Quadrupole=14.1907632,-12.5291968,-1.6615664,-5.2550713,2.3283163,-12.4430076 PG=C01 [X(B1F3H13O6)] 0 0.0048560924 -0.5579937183 -0.738814255 0 0.8977682877 -1.5719210445 -1.2149081756 0 -0.1767969516 -0.7490147503 0.6690943858 0 0.6532005665 0.6941613928 -0.9285260247 0 -1.2811412111 -0.6358672843 -1.3741803953 0 -2.2576708089 0.4588897502 -0.8411094035 0 2.5239641125 -1.4553429545 -0.6439446481 0 1.3411808837 -0.3645512257 1.7071833871 0 -0.974015071 3.6152221912 -1.1850310103 0 -1.7070228333 -0.260884195 1.8167348531 0 3.3063605365 -1.2872358465 -0.0672094415 0 3.8914796922 -0.6689035646 -0.5346611009 0 -2.7647947242 1.1994282659 -0.3527121232 0 -2.1350165723 2.0008993079 -0.3891658208 0 2.9040194326 -0.8130852369 0.8527650549 0 -2.7802285108 0.8854176789 0.6164417672 0 -0.9261559481 3.0039381516 -0.4380687259 0 -0.2110054576 2.3807983095 -0.6550389501 0 2.2930623843 -0.2725679179 1.9018218592 0 2.4593718897 -0.7904857633 2.7027987088 0 -2.5027240061 0.2524788356 2.0340381315 0 -3.1712441112 -0.4004886543 2.2810363543 0 -1.2175618937 -0.5947834038 -2.3368776425 Gaussian 16 29-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:.0049,-.558,-.7388;.8978,-1.5719,-1.2149;-.1768,-.749,.6691;.6532,.6942,-.9285;-1.2811,-.6359,-1.3742;-2.2577,.4589,-.8411;2.524,-1.4553,-.6439;1.3412,-.3646,1.7072;-.974,3.6152,-1.185;-1.707,-.2609,1.8167;3.3064,-1.2872,-.0672;3.8915,-.6689,-.5347;-2.7648,1.1994,-.3527;-2.135,2.0009,-.3892;2.904,-.8131,.8528;-2.7802,.8854,.6164;-.9262,3.0039,-.4381;-.211,2.3808,-.655;2.2931,-.2726,1.9018;2.4594,-.7905,2.7028;-2.5027,.2525,2.034;-3.1712,-.4005,2.281;-1.2176,-.5948,-2.3369; 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/ CONF64 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 46 697.0277765325 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) -0.0226426880 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.432483 0.000000 1.432373 2.319770 0.000000 1.422756 2.297163 2.307389 0.000000 1.436504 2.376807 2.325371 2.389406 0.000000 2.482649 3.771036 2.840737 2.921672 1.560855 0.000000 2.675844 1.727456 3.084977 2.863758 3.960254 5.154337 0.000000 2.793938 3.192644 1.878749 2.922525 4.055242 4.485932 2.848966 0.000000 4.309644 5.514610 4.808316 3.353539 4.266364 3.424688 6.183790 5.437245 0.000000 3.090248 4.206497 1.974067 3.744225 3.240976 2.808100 5.038147 3.051933 4.957025 0.000000 3.447141 2.683202 3.600585 3.421558 4.814315 5.882714 0.986422 2.803881 6.603426 5.453133 0.000000 3.893562 3.200076 4.243385 3.535467 5.240409 6.259224 1.581306 3.409182 6.515348 6.085949 0.971190 0.000000 3.302813 4.673128 3.396800 3.502791 2.571563 1.021814 5.924829 4.852653 3.120209 2.820974 6.566882 6.915906 0.000000 3.353989 4.758643 3.537876 3.126120 2.941410 1.611549 5.806602 4.698296 2.141813 3.188235 6.365852 6.593002 1.019954 0.000000 3.317129 2.979286 3.086951 3.242064 4.744077 5.579442 1.672446 1.836757 6.229099 4.742982 1.110428 1.709040 6.135050 5.903625 0.000000 3.417141 4.787485 3.074410 3.769873 2.919614 1.606066 5.933144 4.442764 3.736247 1.976482 6.498797 6.946412 1.018872 1.634578 5.937292 0.000000 3.693858 4.986849 3.983968 2.840772 3.774984 2.900456 5.641888 4.592346 0.966391 4.043879 6.038701 6.058771 2.577622 1.571567 5.559331 3.006278 0.000000 2.947900 4.143287 3.398563 1.914782 3.280644 2.813751 4.711280 3.940345 1.544952 3.914872 5.115846 5.113273 2.829996 1.979098 4.709325 3.233223 0.973047 0.000000 3.505755 3.653652 2.801218 3.410950 4.862007 5.363569 2.816594 0.975922 5.942842 4.001007 2.435859 2.940828 5.729888 5.479522 1.328890 5.360169 5.154992 4.455137 0.000000 4.233604 4.289251 3.329724 4.318906 5.535079 6.030814 3.412755 1.556606 6.805412 4.292369 2.938894 3.542155 6.370857 6.201651 1.902852 5.883447 5.976998 5.335076 0.968226 0.000000 3.825380 5.044545 2.876803 4.351061 3.727919 2.892945 5.946078 3.906810 4.899735 0.971547 6.366430 6.952194 2.581079 3.010664 5.635930 1.577086 4.020871 4.124664 4.826253 5.114432 0.000000 4.385421 5.490969 3.418558 5.111353 4.121711 3.364661 6.488731 4.548910 5.741722 1.542404 6.946938 7.608040 3.108306 3.737701 6.254520 2.139468 4.901436 5.011897 5.478943 5.659843 0.966589 0.000000 2.012328 2.586162 3.184784 2.672936 0.965669 2.104608 4.195903 4.791096 4.371523 4.195659 5.108499 5.418098 3.090314 3.372369 5.216216 3.654452 4.079361 3.563120 5.513155 6.241513 4.634048 5.017943 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:-.291,-.6733,-.6169;-1.5258,-1.107,-1.1993;-.2428,.7565,-.687;-.3237,-1.0413,.7571;.8462,-1.198,-1.3204;2.1901,-.71,-.6945;-2.9507,-.6758,-.323;-1.464,1.6311,.4415;2.4201,-1.4779,2.6351;1.3208,1.9592,-.7634;-3.5942,-.1806,.2371;-3.8402,-.753,.9821;2.9583,-.2648,-.1888;2.7423,-.4323,.7938;-3.0462,.7125,.6046;2.8133,.7303,-.353;2.0935,-.6769,2.2042;1.1833,-.881,1.9274;-2.2845,1.7425,.958;-2.6781,2.5784,.6684;2.2556,2.1812,-.6193;2.5665,2.5449,-1.4592;.8286,-2.1618,-1.3786; 1.1379262 0.5507498 0.5223350 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= 5.26D-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= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.021892635232 -784.055210672775 -0.033318037543 -784.055357511942 -0.000146839167 -784.055506646733 -0.000149134790 -784.055513873879 -0.000007227146 -784.055514664853 -0.000000790974 -784.055514681780 -0.000000016927 -784.055514688653 -0.000000006873 -784.055514688692 -0.000000000039 -784.055514689 9 7.812936823059e+02 -3.239020804355e+03 9.766558375814e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1278.300S Thu Jun 29 15:18:50 2023 -24.66004 -24.65847 -24.65051 -19.20482 -19.18477 -19.17106 -19.14853 -19.14737 -19.13161 -6.85940 -1.20874 -1.16884 -1.16214 -1.10465 -1.09023 -1.05634 -1.03548 -1.03167 -1.01723 -0.60365 -0.59340 -0.58397 -0.57879 -0.57458 -0.56963 -0.55509 -0.55119 -0.53119 -0.51083 -0.50602 -0.46004 -0.45205 -0.43511 -0.43194 -0.42541 -0.42083 -0.41424 -0.41129 -0.39920 -0.39717 -0.38358 -0.37278 -0.36868 -0.34942 -0.34326 -0.33483 -0.01148 0.01280 0.01880 0.02506 0.05887 0.06954 0.07750 0.09618 0.10428 0.10971 0.11930 0.12798 0.13424 0.14043 0.14542 0.15167 0.15806 0.16282 0.16314 0.17056 0.17165 0.18093 0.18616 0.18935 0.19660 0.20335 0.21125 0.21544 0.22430 0.23067 0.23430 0.24815 0.25241 0.25961 0.26258 0.27082 0.27304 0.27412 0.27815 0.28957 0.30048 0.30506 0.31130 0.31904 0.34074 0.34520 0.36080 0.36950 0.37412 0.38565 0.39224 0.40221 0.41987 0.42971 0.45418 0.45855 0.46949 0.47503 0.48134 0.48481 0.49229 0.49586 0.50010 0.50619 0.51474 0.52212 0.52632 0.53553 0.54510 0.55284 0.56577 0.58828 0.60406 0.61180 0.63000 0.64160 0.65948 0.66923 0.67434 0.68394 0.68955 0.70931 0.72519 0.73406 0.73502 0.74390 0.77537 0.78480 0.79533 0.79993 0.81547 0.82367 0.82818 0.83315 0.84313 0.84890 0.86573 0.88318 0.89770 0.91081 0.92102 0.92611 0.93739 0.95067 0.96469 0.96918 0.97195 0.97878 0.99113 1.00444 1.01269 1.02075 1.04091 1.04827 1.05122 1.06921 1.07881 1.08715 1.10121 1.10689 1.11337 1.11901 1.13056 1.14425 1.16186 1.16802 1.17916 1.18635 1.19227 1.20309 1.21160 1.21727 1.22102 1.22308 1.23168 1.25409 1.26792 1.27373 1.29021 1.29634 1.30957 1.32658 1.33485 1.34460 1.35202 1.36445 1.37439 1.37865 1.39898 1.40281 1.41693 1.42852 1.43554 1.44844 1.46928 1.47651 1.48776 1.49550 1.51371 1.51739 1.53336 1.54612 1.54939 1.57099 1.57587 1.58334 1.59305 1.60897 1.61850 1.63147 1.63812 1.66343 1.66857 1.67292 1.69718 1.70387 1.71409 1.74576 1.75397 1.79700 1.79876 1.80830 1.83927 1.86551 1.87960 1.89216 1.91687 1.93019 1.97408 1.98848 2.01696 2.02122 2.07628 2.13056 2.17111 2.19166 2.23004 2.24055 2.25485 2.27836 2.29650 2.31281 2.36052 2.41065 2.49487 2.52246 2.59800 2.66144 2.71120 2.72143 2.72655 2.74922 2.76399 2.76910 2.77823 2.78046 2.79397 2.81111 2.83609 2.88617 2.92667 2.96808 2.98733 3.00524 3.04687 3.11270 3.12908 3.15894 3.16650 3.19473 3.20380 3.22040 3.25534 3.29235 3.31112 3.31505 3.32287 3.35765 3.36239 3.37605 3.39041 3.40609 3.41095 3.42450 3.43032 3.44900 3.45644 3.46830 3.47354 3.48041 3.50974 3.53618 3.55282 3.60078 3.62137 3.68336 3.70724 3.71952 3.74299 3.77543 3.85744 3.86306 3.88607 3.98576 4.00327 4.01610 4.06462 4.08207 4.09135 4.09526 4.10175 4.13889 4.15558 4.16249 4.19029 4.23479 4.25879 4.29266 4.30039 4.30613 4.32193 4.34037 4.35693 4.41949 4.58904 4.60326 4.61153 4.65369 4.65913 4.66097 4.67545 4.70057 4.71288 4.72898 4.73861 4.76025 4.78531 4.78875 4.80531 4.83586 4.85492 4.87732 4.88056 4.89525 4.90380 4.94209 4.95211 4.95420 4.98814 5.01702 5.04771 5.05374 5.07064 5.07539 5.07747 5.09577 5.10227 5.10929 5.11392 5.13891 5.18071 5.18636 5.20057 5.22336 5.24229 5.25092 5.26992 5.27963 5.28907 5.30104 5.32450 5.33896 5.34201 5.36517 5.39186 5.40228 5.40906 5.41621 5.42785 5.46190 5.48579 5.51512 5.52704 5.55709 5.57147 5.57951 5.58846 5.59647 5.60368 5.61504 5.67022 5.70418 5.71800 5.73415 5.74016 5.74396 5.77855 5.79893 5.87437 5.89700 5.91725 5.97389 6.15687 6.42383 6.46373 6.48391 6.52557 6.58789 6.61979 6.64696 6.65110 6.65624 6.66076 6.67387 6.69662 6.70673 6.74234 6.76075 6.77376 6.77812 6.79451 6.84012 6.86308 6.89307 6.92859 6.94136 6.97362 6.98871 6.99092 7.00430 7.01369 7.03824 7.05766 7.08394 7.10933 7.13669 7.15330 7.20831 7.29522 7.35358 7.38311 7.43423 7.46775 7.65446 8.04762 8.06737 14.33948 14.35384 14.36491 14.36903 14.37199 14.38365 14.38877 14.39017 14.40280 14.41148 14.42457 14.44578 14.45277 14.45560 14.46528 14.46993 14.47443 14.53017 14.64031 14.66313 14.66328 14.67543 14.79119 14.88193 14.89924 14.95782 14.97554 15.01753 15.05118 15.06152 16.03401 19.34170 19.35433 19.35711 19.36673 19.39680 19.40619 19.42132 19.43305 19.47632 19.53653 19.53685 19.56787 19.57853 19.64163 19.65558 49.92714 49.97122 49.99766 50.03592 50.04201 50.16469 66.98019 67.05512 67.06253 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 1.423071 -0.533480 -0.545720 -0.524511 -1.007554 0.619017 0.417191 0.411960 0.303355 0.412009 -0.552794 0.311253 -0.786682 0.572437 0.721445 0.574193 -0.725374 0.407610 -0.693002 0.313671 -0.722727 0.301849 0.302782 1.00000 -3.4253 0.5359 1.6976 3.8603 -17.7549 -36.6873 -55.6232 -8.0863 -10.3051 -11.2838 18.9335 0.0012 -18.9347 -8.0863 -10.3051 -11.2838 -88.5224 13.0938 9.1549 -10.1432 3.5531 32.2116 14.6629 -10.6408 -8.3761 -23.0353 -1187.8868 -419.7029 -448.5591 18.7599 -125.7110 -88.7008 -31.5266 2.8750 -77.9269 -207.7855 -259.7216 -111.2361 -92.0804 -37.6634 -7.6756 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-236 LAMSABHI 29-Jun-2023 0 Single Point basicity/ CONF64 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0555147 RMSD=6.478e-09 Dipole=1.4836731,-0.0130203,0.3243179 Quadrupole=14.4432248,-12.4250771,-2.0181476,-5.6386582,2.320193,-11.9447967 PG=C01 [X(B1F3H13O6)] 0 0.0048560924 -0.5579937183 -0.738814255 0 0.8977682877 -1.5719210445 -1.2149081756 0 -0.1767969516 -0.7490147503 0.6690943858 0 0.6532005665 0.6941613928 -0.9285260247 0 -1.2811412111 -0.6358672843 -1.3741803953 0 -2.2576708089 0.4588897502 -0.8411094035 0 2.5239641125 -1.4553429545 -0.6439446481 0 1.3411808837 -0.3645512257 1.7071833871 0 -0.974015071 3.6152221912 -1.1850310103 0 -1.7070228333 -0.260884195 1.8167348531 0 3.3063605365 -1.2872358465 -0.0672094415 0 3.8914796922 -0.6689035646 -0.5346611009 0 -2.7647947242 1.1994282659 -0.3527121232 0 -2.1350165723 2.0008993079 -0.3891658208 0 2.9040194326 -0.8130852369 0.8527650549 0 -2.7802285108 0.8854176789 0.6164417672 0 -0.9261559481 3.0039381516 -0.4380687259 0 -0.2110054576 2.3807983095 -0.6550389501 0 2.2930623843 -0.2725679179 1.9018218592 0 2.4593718897 -0.7904857633 2.7027987088 0 -2.5027240061 0.2524788356 2.0340381315 0 -3.1712441112 -0.4004886543 2.2810363543 0 -1.2175618937 -0.5947834038 -2.3368776425