Gaussian 16 GINC-ESTREMERA LAMSABHI Optimization basicity/ CONF9 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.13,.012,-1.2853;-1.0243,-.3369,-1.9786;.1434,1.3702,-.9937;.1366,-.7157,-.0442;1.3341,-.3076,-2.0488;-1.0964,-.509,.9889;2.5552,-.1384,-1.4067;3.5223,-1.3647,1.7328;-3.5433,-1.1817,-.711;-1.4692,2.4648,2.5059;3.4909,-.0206,-.9037;3.7658,.9049,-.9897;-1.8929,-.3064,1.5407;-2.7167,-.636,1.0033;3.3494,-.2163,.108;-1.9348,.7273,1.6224;-3.8524,-1.14,.203;-4.5403,-.4628,.1959;3.1246,-.5094,1.5284;2.1763,-.6457,1.6462;-1.9407,2.1997,1.7068;-1.3899,2.5168,.9804;1.3152,-1.1939,-2.4314; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141320/Gau-30144.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141320/" 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/ CONF9 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3909 1.3892 1.4387 1.4611 1.6219 1.39 0.9655 0.9899 1.0688 0.9652 0.9657 0.965 0.9693 1.0402 1.0374 1.0379 1.4779 1.4676 1.4748 0.9653 0.9653 0.9652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.9695 107.8757 111.6276 108.2613 108.3946 109.6529 118.7831 117.1255 113.0621 108.1822 108.1667 108.531 107.7315 106.567 106.2677 108.9774 106.3412 104.5631 108.2043 108.5874 104.7014 107.2655 108.6445 104.722 106.4126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 4 5 13 11 13 4 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 9 10 1 1 1 9 10 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.2778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8486 178.1709 179.0011 177.7823 185.9397 179.1489 178.357 179.2855 181.0093 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -59.0268 61.1313 179.2104 -173.345 -46.5348 64.1377 -169.0521 -53.8584 72.9517 62.4322 -51.7342 -85.003 31.6471 146.1126 -97.2373 107.0833 -5.3125 -136.0736 111.5305 -21.5667 -133.437 92.4709 -19.3995 -92.6784 19.1445 153.2535 -94.9236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 667.1350007410 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= 2.12D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 47 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00186 0.00232 0.00419 0.00582 0.01027 0.01366 0.02036 0.02138 0.02389 0.03095 0.03239 0.03607 0.04124 0.04299 0.05044 0.05115 0.05386 0.05746 0.06011 0.06292 0.06523 0.06978 0.07867 0.08390 0.10136 0.10506 0.10618 0.11006 0.11384 0.12362 0.12427 0.13895 0.14334 0.14664 0.15330 0.15964 0.16069 0.16377 0.18842 0.19236 0.21966 0.25133 0.33603 0.34756 0.35781 0.39182 0.40810 0.41473 0.43422 0.46271 0.48040 0.50725 0.53587 0.54273 0.54384 0.54465 0.54541 0.54818 0.57235 0.60014 0.93208 0.96298 -1.59214277e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.67389 2.66684 2.73899 2.73075 3.40725 2.72439 1.82568 1.85689 1.99445 1.82719 1.84043 1.82811 1.83482 1.95211 1.95790 1.95627 2.85588 2.86606 2.86167 1.82702 1.83653 1.83879 1.91813 1.87241 1.95857 1.88278 1.89159 1.93903 2.04982 1.97946 1.96866 1.93125 1.89848 1.84020 1.89413 1.81785 1.80844 1.87115 1.76677 1.84605 1.94953 1.95261 1.84237 1.77741 1.92222 1.83460 1.74232 2.87068 3.04649 2.98468 2.98366 2.96271 3.54915 3.09757 3.07744 3.10971 3.14112 -1.03331 1.03235 3.10329 3.14016 -0.93008 1.01879 -3.05146 -1.04685 1.16609 0.67452 -1.19973 -1.70792 0.30101 2.36389 -1.91036 2.15341 0.21552 -2.12670 2.21860 -0.47552 -2.41429 1.39915 -0.53962 -1.17512 0.72041 -3.04929 -1.15376 -0.00003 0.00006 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00004 0.00002 -0.00003 -0.00002 0.00002 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 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 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00008 0.00006 0.00005 0.00018 -0.00118 -0.00070 -0.00003 0.00005 0.00033 0.00001 -0.00010 0.00001 -0.00002 -0.00021 0.00006 -0.00009 -0.00033 0.00050 0.00076 0.00006 0.00001 0.00002 0.00006 0.00010 -0.00011 -0.00004 -0.00001 0.00000 0.00024 -0.00014 -0.00015 0.00037 0.00021 0.00009 0.00004 -0.00018 0.00000 -0.00009 0.00047 -0.00009 -0.00009 0.00004 0.00004 0.00033 -0.00006 -0.00008 -0.00014 0.00067 0.00009 -0.00046 0.00016 -0.00046 0.00006 -0.00009 0.00015 0.00026 0.00020 0.00033 0.00043 0.00040 -0.00052 -0.00026 -0.00052 -0.00025 -0.00047 -0.00020 -0.00044 -0.00035 -0.00012 0.00011 -0.00007 0.00017 -0.00017 -0.00046 0.00013 -0.00016 0.00068 0.00067 0.00048 0.00047 -0.00007 -0.00032 0.00024 -0.00001 -0.00007 0.00007 -0.00005 -0.00005 -0.00016 -0.00004 0.00002 -0.00001 0.00000 -0.00002 0.00005 -0.00002 -0.00000 -0.00005 0.00005 -0.00012 -0.00009 0.00021 0.00020 -0.00003 -0.00002 -0.00001 -0.00007 -0.00004 0.00003 -0.00000 -0.00000 0.00008 -0.00011 0.00019 -0.00006 -0.00014 0.00001 -0.00005 -0.00004 0.00009 0.00006 -0.00001 -0.00030 -0.00006 0.00007 0.00006 -0.00004 -0.00025 0.00001 0.00006 -0.00011 -0.00004 -0.00014 0.00027 -0.00019 -0.00006 -0.00010 0.00004 0.00001 -0.00025 -0.00026 0.00018 0.00008 0.00012 -0.00001 -0.00009 0.00006 -0.00002 0.00002 -0.00006 0.00003 0.00003 0.00022 0.00011 0.00026 0.00014 -0.00002 0.00019 -0.00006 0.00016 -0.00009 0.00007 0.00007 0.00023 0.00007 0.00010 -0.00002 0.00001 -0.00015 0.00013 -0.00001 0.00013 -0.00134 -0.00074 -0.00001 0.00003 0.00033 -0.00002 -0.00006 -0.00002 -0.00002 -0.00026 0.00011 -0.00021 -0.00043 0.00071 0.00096 0.00004 -0.00001 0.00001 -0.00001 0.00006 -0.00008 -0.00004 -0.00001 0.00008 0.00013 0.00005 -0.00021 0.00023 0.00022 0.00004 0.00001 -0.00009 0.00006 -0.00010 0.00017 -0.00015 -0.00001 0.00010 0.00000 0.00008 -0.00005 -0.00002 -0.00025 0.00063 -0.00005 -0.00019 -0.00003 -0.00052 -0.00005 -0.00004 0.00016 0.00001 -0.00006 0.00051 0.00051 0.00051 -0.00053 -0.00034 -0.00046 -0.00027 -0.00045 -0.00027 -0.00041 -0.00032 0.00010 0.00022 0.00019 0.00031 -0.00020 -0.00027 0.00007 -0.00000 0.00059 0.00073 0.00056 0.00070 -0.00000 -0.00022 0.00021 -0.00001 2.67374 2.66697 2.73898 2.73088 3.40591 2.72364 1.82567 1.85692 1.99478 1.82717 1.84037 1.82809 1.83480 1.95185 1.95801 1.95606 2.85546 2.86677 2.86263 1.82706 1.83653 1.83880 1.91812 1.87247 1.95850 1.88274 1.89158 1.93910 2.04995 1.97952 1.96845 1.93148 1.89870 1.84024 1.89413 1.81776 1.80851 1.87105 1.76694 1.84591 1.94952 1.95271 1.84237 1.77748 1.92217 1.83458 1.74206 2.87131 3.04644 2.98448 2.98364 2.96218 3.54910 3.09752 3.07760 3.10972 3.14106 -1.03280 1.03286 3.10381 3.13964 -0.93043 1.01833 -3.05173 -1.04730 1.16583 0.67411 -1.20006 -1.70782 0.30123 2.36408 -1.91005 2.15321 0.21525 -2.12662 2.21860 -0.47492 -2.41356 1.39971 -0.53892 -1.17512 0.72019 -3.04908 -1.15377 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000013 0.001769 0.000591 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.885044e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.415 1.4112 1.4494 1.4451 1.803 1.4417 0.9661 0.9826 1.0554 0.9669 0.9739 0.9674 0.9709 1.033 1.0361 1.0352 1.5113 1.5167 1.5143 0.9668 0.9719 0.973 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.901 107.2813 112.218 107.8753 108.3803 111.098 117.4461 113.4149 112.7958 110.6525 108.7746 105.4354 108.5254 104.1553 103.6161 107.2093 101.2285 105.771 111.6999 111.8766 105.5599 101.8378 110.135 105.1148 99.8274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 4 5 13 11 13 4 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 9 10 1 1 1 9 10 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 164.4778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.5513 171.0094 170.9512 169.7506 203.3511 177.4775 176.3244 178.1732 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 -59.2043 59.149 177.8056 179.9181 -53.2897 58.3721 -174.8357 -59.98 66.8122 38.6469 -68.7396 -97.8567 17.2465 135.4412 -109.4557 123.3813 12.3485 -121.8507 127.1165 -27.245 -138.3286 80.1654 -30.9182 -67.3294 41.2766 -174.7116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0199841344 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:.13,.012,-1.2853;-1.0243,-.3369,-1.9786;.1434,1.3702,-.9937;.1366,-.7157,-.0442;1.3341,-.3076,-2.0488;-1.0964,-.509,.9889;2.5552,-.1384,-1.4067;3.5223,-1.3647,1.7328;-3.5433,-1.1817,-.711;-1.4692,2.4648,2.5059;3.4909,-.0206,-.9037;3.7658,.9049,-.9897;-1.8929,-.3064,1.5407;-2.7167,-.636,1.0033;3.3494,-.2163,.108;-1.9348,.7273,1.6224;-3.8524,-1.14,.203;-4.5403,-.4628,.1959;3.1246,-.5094,1.5284;2.1762,-.6457,1.6462;-1.9407,2.1997,1.7068;-1.3899,2.5168,.9804;1.3151,-1.1939,-2.4314; 0.000000 1.390881 0.000000 1.389233 2.290745 0.000000 1.438707 2.287552 2.291820 0.000000 1.461104 2.359538 2.312109 2.370373 0.000000 2.635794 2.973293 2.999841 1.621877 3.895542 0.000000 2.432901 3.630286 2.874528 2.835311 1.390026 4.382966 0.000000 4.744644 5.958293 5.131246 3.878314 4.495096 4.755852 3.506439 0.000000 3.904846 2.943812 4.492690 3.768814 5.132482 3.054429 6.226103 7.478515 0.000000 4.790332 5.306409 4.005756 4.381495 6.024121 3.359127 6.187138 6.338585 5.286595 0.000000 3.382693 4.652120 3.626012 3.531735 2.458803 4.986412 1.068842 2.959509 7.132038 6.511948 0.000000 3.755546 5.046265 3.652153 4.085511 2.916408 5.436505 1.651649 3.552815 7.606273 6.485234 0.969280 0.000000 3.489986 3.625029 3.658015 2.607414 4.826797 0.989914 5.338640 5.520962 2.925813 2.964967 5.919690 6.316012 0.000000 3.709627 3.441701 4.024096 3.040607 5.082501 1.625327 5.817963 6.323619 1.979880 3.664638 6.523063 6.954867 1.037371 0.000000 3.515390 4.847374 3.742811 3.254872 2.953266 4.541662 1.712049 1.997127 7.008001 6.013028 1.040187 1.623459 5.435275 6.146146 0.000000 3.637294 3.863748 3.402393 3.025032 5.023370 1.622546 5.484965 5.845381 3.417130 2.004054 6.031513 6.273116 1.037850 1.689233 5.577286 0.000000 4.404660 3.660898 4.868188 4.019119 5.715081 2.934448 6.682140 7.534994 0.965739 4.896691 7.510109 7.977532 2.514722 1.477885 7.261350 3.029633 0.000000 4.922461 4.135983 5.168378 4.689894 6.290492 3.534257 7.281422 8.257117 1.527482 4.831047 8.118177 8.501043 2.973480 2.001808 7.893977 3.199995 0.965274 0.000000 4.142044 5.435214 4.333696 3.382828 4.005398 4.255358 3.012741 0.965172 7.065984 5.559117 2.507677 2.958461 5.021606 5.866227 1.467627 5.209177 7.129679 7.779959 0.000000 3.635074 4.845389 3.894271 2.650003 3.804852 3.340851 3.117891 1.528478 6.209470 4.868624 2.936232 3.446674 4.084640 4.935043 1.981587 4.334340 6.218647 6.873763 0.965299 0.000000 4.245821 4.566867 3.510647 3.985127 5.578139 2.926649 5.947595 6.523049 4.455173 0.964975 6.422415 6.443032 2.512126 3.023032 6.031433 1.474820 4.131526 4.016200 5.747012 5.004951 0.000000 3.703699 4.127023 2.750033 3.718717 4.957107 3.039941 5.320847 6.305635 4.601861 1.528478 5.814642 5.749838 2.921915 3.420714 5.539931 1.977678 4.476604 4.406650 5.462410 4.812662 0.965228 0.000000 2.042624 2.532270 3.164567 2.704887 0.965524 4.240685 1.924055 4.716053 5.154086 6.746568 2.905967 3.534033 5.182404 5.325833 3.397464 5.539578 5.800534 6.459344 4.407179 4.203514 6.264387 5.720723 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:-.3934,-1.0563,.3058;.5886,-2.0332,.1794;-.2915,-.4042,1.5283;-.1908,-.0887,-.7394;-1.7352,-1.6241,.1966;1.2267,.6958,-.8134;-2.8003,-.7316,.1639;-3.1929,2.0738,-1.9026;3.2666,-1.5733,-.953;2.0142,2.87,1.6231;-3.6149,-.0408,.1245;-3.8612,.1884,1.0336;2.123,1.113,-.7627;2.8121,.3534,-.9185;-3.2886,.8287,-.3441;2.2245,1.4671,.2076;3.7484,-.7633,-1.1641;4.4504,-.7192,-.5031;-2.8058,2.0391,-1.0191;-1.8594,1.9244,-1.1707;2.3101,1.9519,1.5978;1.6431,1.4654,2.0979;-1.829,-2.2325,-.5473; 1.0422594 0.4856141 0.4204804 -24.65607 -24.64521 -24.64487 -19.18710 -19.18323 -19.15995 -19.15947 -19.15909 -19.13623 -6.85866 -1.20858 -1.16472 -1.16083 -1.09058 -1.08961 -1.05022 -1.04758 -1.04270 -1.02119 -0.59593 -0.58581 -0.58411 -0.58382 -0.57375 -0.55941 -0.55902 -0.55736 -0.53680 -0.51019 -0.50380 -0.45813 -0.44888 -0.43123 -0.42744 -0.42369 -0.42055 -0.41133 -0.40672 -0.39623 -0.39103 -0.37564 -0.36956 -0.35659 -0.35605 -0.35204 -0.33771 -0.01150 0.00915 0.01727 0.02684 0.05170 0.06301 0.08477 0.08980 0.10111 0.10906 0.11727 0.12491 0.13205 0.13767 0.14300 0.14665 0.15542 0.15766 0.16185 0.16866 0.17496 0.18033 0.18534 0.19204 0.20011 0.20092 0.21235 0.21344 0.22532 0.23178 0.24396 0.25134 0.25965 0.26228 0.26571 0.27392 0.27914 0.28310 0.29270 0.29784 0.30649 0.31384 0.32773 0.33213 0.34294 0.34693 0.34873 0.36066 0.38225 0.39368 0.40459 0.41077 0.43345 0.44979 0.47685 0.48274 0.49106 0.49230 0.50102 0.50548 0.51704 0.52182 0.53571 0.54072 0.55107 0.56426 0.57971 0.59754 0.61879 0.62833 0.64428 0.66020 0.66683 0.74857 0.88024 0.90936 0.91370 0.92751 0.93621 0.95060 0.95475 0.97332 0.98901 0.99185 1.00436 1.01136 1.01700 1.01805 1.03425 1.05959 1.06266 1.07746 1.11495 1.15228 1.16026 1.18931 1.20368 1.21709 1.23047 1.24705 1.26954 1.29525 1.29910 1.32007 1.32643 1.35178 1.36537 1.38616 1.39753 1.40001 1.41942 1.43171 1.43976 1.45130 1.45378 1.47464 1.48180 1.49896 1.50546 1.51947 1.55044 1.56991 1.58925 1.61299 1.62196 1.62630 1.64492 1.65400 1.67374 1.68560 1.72905 1.74784 1.80186 1.82117 1.83116 1.85991 1.90698 1.95061 1.96983 1.97495 1.98144 1.99045 2.01154 2.02729 2.04270 2.05498 2.07435 2.11242 2.18487 2.22447 2.26078 2.30279 2.32368 2.34152 2.34541 2.40072 2.51239 2.55872 2.57422 2.58465 2.59305 2.59693 2.63275 2.65840 2.67680 2.74341 2.78741 2.79427 2.82222 2.84500 3.09028 3.11311 3.13209 3.13533 3.15849 3.17332 3.17624 3.18840 3.25096 3.26666 3.26878 3.28061 3.28477 3.29188 3.29459 3.29713 3.47841 3.48400 3.50278 3.63013 3.66401 3.69033 3.77048 3.78764 3.79884 3.81255 3.82239 3.82658 3.83457 3.84582 3.85778 3.86332 3.86842 3.87731 3.88508 3.91457 3.92136 3.96946 4.01633 4.09260 4.24216 4.25275 4.38315 4.65496 4.65758 4.93176 4.94213 4.95848 5.00854 5.10511 5.13951 5.25052 5.32182 5.35471 5.39247 5.52278 5.57750 5.58281 5.58610 5.68381 5.73325 5.79657 5.85007 6.29467 6.30953 6.37525 6.41224 6.44324 6.45418 6.54201 6.58065 6.63156 14.55728 49.83966 49.84234 49.86985 49.88216 49.89900 49.93683 66.82566 66.83400 66.84617 1-A. -1.6817 5.6874 -1.5351 6.1263 -8.3493 -45.8181 -52.7444 -4.3898 8.7535 5.8003 27.2880 -10.1808 -17.1071 -4.3898 8.7535 5.8003 -2.1638 30.7505 -1.6787 11.5428 -2.6285 5.9014 -37.9755 25.8356 -4.1898 17.6624 -1245.9613 -618.3143 -343.7087 -184.1194 9.9120 66.9853 68.2896 69.9561 -5.6793 -366.8190 -345.8482 -127.0487 -36.7187 68.1604 -34.5334 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:-.0432,-.3718,-1.1662;-1.2244,-.844,-1.7858;-.1998,.9829,-.803;.1421,-1.1396,.0491;1.109,-.4813,-2.0314;-1.172,-1.0742,1.2819;2.3276,-.0051,-1.4258;2.7704,-.3265,2.0771;-2.8978,-.6194,-.9359;-.1943,1.7562,2.4296;3.1674,.3365,-.8854;3.3552,1.2527,-1.1462;-1.9236,-.6235,1.7263;-2.6619,-.5865,1.0003;2.8774,.3303,.106;-1.5808,.3436,1.8641;-3.5558,-.614,-.2179;-4.0481,.212,-.3188;2.244,.2223,1.4799;1.4426,-.2937,1.29;-.9524,1.7209,1.8297;-.5681,1.7059,.9359;1.2293,-1.3729,-2.3836; 0.000000 1.414960 0.000000 1.411229 2.313678 0.000000 1.449410 2.306810 2.312584 0.000000 1.445052 2.374154 2.316424 2.386805 0.000000 2.785821 3.076743 3.086079 1.803041 4.066044 0.000000 2.412962 3.667394 2.784185 2.870331 1.441684 4.552129 0.000000 4.293827 5.580992 4.339522 3.417844 4.434430 4.090651 3.545413 0.000000 2.874610 1.890269 3.140764 3.237605 4.156197 2.846778 5.284160 6.425911 0.000000 4.181020 5.058790 3.323867 3.763734 5.158116 3.206885 4.932234 3.640222 4.927363 0.000000 3.299675 4.635875 3.429601 3.493443 2.493762 5.051445 1.055420 3.061655 6.140233 4.930115 0.000000 3.766735 5.077181 3.581689 4.180401 2.972510 5.639644 1.648111 3.636692 6.530643 5.063527 0.970945 0.000000 3.459144 3.587744 3.456790 2.710440 4.830869 0.982623 5.328302 4.716406 2.834845 3.024530 5.801736 6.295781 0.000000 3.405482 3.145596 3.431743 3.012147 4.839625 1.592779 5.578426 5.544021 1.950805 3.690496 6.195764 6.647947 1.036077 0.000000 3.262050 4.667132 3.274307 3.105711 2.890423 4.444378 1.661739 2.080377 5.944771 4.107015 1.033012 1.627023 5.155975 5.685355 0.000000 3.472536 3.854683 3.070737 2.909025 4.805260 1.586240 5.120617 4.407617 3.240622 2.058549 5.486780 5.852564 1.035214 1.667269 4.792307 0.000000 3.646448 2.818984 3.762364 3.744635 5.006707 2.853766 6.036916 6.735745 0.973914 4.891482 6.822744 7.218619 2.538522 1.511268 6.510177 3.025252 0.000000 4.134977 3.352658 3.954493 4.418121 5.478067 3.533908 6.474694 7.247149 1.547608 4.978897 7.238688 7.521702 3.064917 2.073441 6.939449 3.296890 0.966820 0.000000 3.547651 4.881717 3.429625 2.884433 3.756679 3.659124 2.915799 0.966905 5.743083 3.033210 2.541695 3.031940 4.259704 4.995184 1.516652 3.845993 6.100817 6.544126 0.000000 2.871655 4.108031 2.950882 1.986648 3.343389 2.728647 2.870892 1.543871 4.888777 2.860106 2.846758 3.461789 3.410368 4.125110 1.962007 3.142741 5.230752 5.743818 0.971852 0.000000 3.765811 4.441191 2.835893 3.542756 4.899743 2.856760 4.933155 4.255836 4.112195 0.967393 5.124530 5.256482 2.539716 2.989035 4.424017 1.514333 4.052424 4.059042 3.547584 3.175837 0.000000 3.001801 3.786786 1.918883 3.063907 4.049858 2.865884 4.109768 4.071646 3.786544 1.540640 4.375603 4.464609 2.808557 3.105307 3.801587 1.934689 3.954658 3.989469 3.225671 2.857705 0.973045 0.000000 2.025672 2.580222 3.176477 2.674726 0.966106 4.392147 1.998577 4.833986 4.438072 5.914771 2.987041 3.597816 5.233833 5.216314 3.437308 5.374496 5.306900 5.884345 4.301220 3.834727 5.664170 4.871132 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:-.2122,-1.099,.052;.8887,-1.9849,-.0209;-.1155,-.3075,1.2163;-.1308,-.2158,-1.0944;-1.476,-1.7991,.0806;1.3557,.7903,-1.2644;-2.6162,-.9202,.1568;-2.4543,2.2755,-1.37;2.6525,-1.3231,.1342;.3384,2.966,.8606;-3.3831,-.1955,.1808;-3.6888,-.0943,1.0968;2.1281,1.268,-.8892;2.7326,.5158,-.5122;-2.9363,.6875,-.1155;1.7305,1.7762,-.0797;3.4156,-.7353,-.01;3.8121,-.6009,.8614;-2.0811,1.8479,-.5872;-1.28,1.3925,-.8959;.989,2.3031,1.131;.4672,1.515,1.3621;-1.5749,-2.423,-.6504; 1.1279511 0.6723042 0.5052738 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= 1.89D-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 -6.61632101e-01 2.23759267e+00 -6.03947153e-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 0.006969858 -0.002920939 -0.003544510 -0.007604041 -0.002660846 -0.004273688 -0.000076709 0.008875770 0.003037201 0.002373423 -0.004327457 0.006013230 0.000636918 -0.000291912 -0.001763360 -0.000586475 0.000309040 0.000259991 -0.000920370 0.000020431 -0.000432665 0.001991395 -0.002010844 0.001031369 0.000868605 -0.001020298 -0.002783502 0.000556151 0.001141530 0.002844712 0.001463632 0.001166681 0.001118346 0.000624614 0.000597865 -0.000726808 0.000018771 -0.000560123 0.000217429 0.001607490 0.000947911 0.001981362 0.000417712 0.000278991 -0.002237981 0.000121102 -0.002880961 0.000170480 -0.000842868 -0.001281538 -0.000126450 -0.002866845 0.001505566 0.000707200 0.000535872 0.000489869 0.001361237 -0.003871849 0.000342797 0.000167795 -0.001308394 0.001153431 0.000168079 0.001154861 0.001358407 -0.003092733 -0.001262853 -0.000233369 -0.000096733 0.008875770 0.002439354 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.018991881111 -784.018992611468 -0.000000730357 -784.018992608149 0.000000003319 -784.018992623861 -0.000000015713 -784.018992624023 -0.000000000162 -784.018992624054 -0.000000000030 -784.018992624 6 7.814132546539e+02 -3.258490713762e+03 9.856973951046e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16548.099S Wed Jun 28 12:26:36 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 1.025308 -0.447942 -0.455339 -0.483558 -0.793381 0.392319 0.582859 0.341878 0.335132 0.339225 -0.647811 0.363798 -0.700239 0.556787 0.546230 0.545626 -0.609163 0.333431 -0.624017 0.345797 -0.621333 0.342664 0.331729 1.00000 -24.66153 -24.65674 -24.65672 -19.19761 -19.19641 -19.15465 -19.15308 -19.15227 -19.14085 -6.87109 -1.21281 -1.16959 -1.16900 -1.10070 -1.09883 -1.04213 -1.04105 -1.03670 -1.02676 -0.59737 -0.59661 -0.58642 -0.58376 -0.58198 -0.55959 -0.55663 -0.55349 -0.53995 -0.51629 -0.50850 -0.45977 -0.45161 -0.43709 -0.43433 -0.42811 -0.41794 -0.41585 -0.41058 -0.40180 -0.39949 -0.38538 -0.37759 -0.35426 -0.35054 -0.34859 -0.34290 -0.01173 0.01384 0.01760 0.03063 0.05786 0.07011 0.08680 0.09217 0.09462 0.11761 0.12576 0.13107 0.14000 0.14133 0.14858 0.14965 0.16119 0.16749 0.17133 0.17213 0.17739 0.18472 0.19199 0.20046 0.20313 0.21622 0.22028 0.22839 0.23787 0.24119 0.24814 0.25245 0.25617 0.26089 0.26763 0.27378 0.27919 0.28694 0.29001 0.30117 0.30830 0.31700 0.32420 0.34406 0.34919 0.35227 0.37161 0.38309 0.39846 0.40860 0.42481 0.44421 0.45631 0.47799 0.47998 0.48328 0.49238 0.49736 0.49965 0.51602 0.52027 0.53618 0.54118 0.55786 0.56153 0.58182 0.58698 0.60126 0.62413 0.62990 0.65896 0.66443 0.67648 0.75370 0.89305 0.90980 0.92822 0.93438 0.93643 0.96525 0.97046 0.97869 0.99257 1.01021 1.01390 1.01671 1.02859 1.03687 1.06199 1.07198 1.09002 1.09189 1.09590 1.16941 1.18102 1.19124 1.21512 1.23220 1.24986 1.26679 1.27480 1.30009 1.30533 1.32759 1.34366 1.35029 1.36847 1.37347 1.39517 1.39962 1.42040 1.42881 1.43302 1.44414 1.45055 1.46969 1.48954 1.50339 1.52190 1.55561 1.57343 1.58754 1.59669 1.60790 1.62195 1.64321 1.64854 1.66988 1.70656 1.72272 1.73965 1.74741 1.79066 1.80881 1.82972 1.85525 1.92497 1.94378 1.98363 1.99400 2.00063 2.00486 2.01613 2.04910 2.09419 2.14224 2.15709 2.20320 2.21063 2.22814 2.27282 2.29572 2.35349 2.35489 2.38743 2.42358 2.44707 2.56211 2.59418 2.60728 2.63092 2.67599 2.68970 2.70280 2.71944 2.73955 2.77379 2.79436 2.80008 2.89094 3.10229 3.10873 3.11437 3.12208 3.13289 3.13868 3.15950 3.19113 3.21111 3.25526 3.25870 3.28415 3.28849 3.29771 3.31729 3.32155 3.44799 3.46775 3.51216 3.64653 3.67849 3.68904 3.76686 3.78377 3.79717 3.81360 3.82219 3.82421 3.83118 3.83989 3.84964 3.86169 3.86565 3.88364 3.89368 3.90536 3.91924 3.93797 3.95531 4.08178 4.20691 4.22178 4.35626 4.63837 4.65411 4.95741 4.96112 4.97790 5.01826 5.10110 5.16460 5.25446 5.33133 5.36160 5.38363 5.51678 5.59117 5.59834 5.61017 5.62845 5.65288 5.70909 5.76615 6.29150 6.37079 6.39304 6.42871 6.47314 6.50560 6.57752 6.61116 6.62686 14.53432 49.83347 49.84407 49.87722 49.88396 49.90063 49.94061 66.82450 66.83097 66.84781 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 1.033997 -0.464659 -0.461230 -0.475998 -0.762801 0.358900 0.542853 0.348091 0.334367 0.328081 -0.569864 0.366570 -0.548366 0.512711 0.524855 0.497733 -0.637383 0.333879 -0.666167 0.357126 -0.623512 0.340920 0.329900 1.00000 -2.26076634e+00 1.92691084e+00 -3.74756510e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7463 4.8977 -0.9525 7.6102 -24.7798 -48.8094 -55.1894 -2.4486 5.0745 -3.3178 18.1464 -5.8832 -12.2632 -2.4486 5.0745 -3.3178 -54.1518 25.8465 -6.7181 -29.3474 8.0642 41.8856 -17.7014 3.6519 -20.5476 -1.6927 -1109.5707 -671.2639 -237.8134 -40.8675 38.4080 -11.9800 -0.8417 3.9237 -21.1618 -345.7370 -209.2724 -158.3057 -48.1986 41.5320 -36.1330 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0189926 5.934E-9 2.684E-5 14.3354113,-10.4752096,-3.8602017,-0.824557,0.1199994,0.0957753 C01 [X(B1F3H13O6)] 2.5106043 0.5179654 1.5469551 0.000002678 -0.000101451 -0.000005258 0.000029208 0.000010781 0.000013990 0.000004369 0.000046610 0.000007729 -0.000026396 0.000015092 0.000017192 0.000016958 -0.000000832 0.000002327 -0.000015227 0.000013282 -0.000009622 -0.000018643 -0.000056460 -0.000004733 -0.000023230 -0.000001372 0.000015811 0.000005107 0.000024046 -0.000005234 -0.000009186 0.000010189 -0.000017097 0.000007872 -0.000017032 0.000050396 0.000024334 -0.000043241 0.000017099 0.000021676 0.000048427 -0.000002164 -0.000028690 0.000034372 -0.000038563 0.000019964 -0.000023097 -0.000038354 -0.000024255 -0.000021922 -0.000005258 -0.000011482 0.000013156 0.000003254 0.000009509 0.000035334 -0.000032755 -0.000010511 -0.000016972 0.000038624 -0.000003896 -0.000001301 0.000007828 0.000023665 0.000065644 -0.000027534 0.000003866 0.000005093 -0.000017447 0.000002311 -0.000038348 0.000029770 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:-.0432,-.3718,-1.1662;-1.2244,-.844,-1.7858;-.1998,.9829,-.803;.1421,-1.1396,.0491;1.109,-.4813,-2.0314;-1.172,-1.0742,1.2819;2.3276,-.0051,-1.4258;2.7704,-.3265,2.0771;-2.8978,-.6194,-.9359;-.1943,1.7562,2.4296;3.1674,.3365,-.8854;3.3552,1.2527,-1.1462;-1.9236,-.6235,1.7263;-2.6619,-.5865,1.0003;2.8774,.3303,.106;-1.5808,.3436,1.8641;-3.5558,-.614,-.2179;-4.0481,.212,-.3188;2.244,.2223,1.4799;1.4426,-.2937,1.29;-.9524,1.7209,1.8297;-.5681,1.7059,.9359;1.2293,-1.3729,-2.3836; Gaussian 16 GINC-ESTREMERA LAMSABHI Optimization basicity/ CONF9 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:-.0432,-.3718,-1.1662;-1.2244,-.844,-1.7858;-.1998,.9829,-.803;.1421,-1.1396,.0491;1.109,-.4813,-2.0314;-1.172,-1.0742,1.2819;2.3276,-.0051,-1.4258;2.7704,-.3265,2.0771;-2.8978,-.6194,-.9359;-.1943,1.7562,2.4296;3.1674,.3365,-.8854;3.3552,1.2527,-1.1462;-1.9236,-.6235,1.7263;-2.6619,-.5865,1.0003;2.8774,.3303,.106;-1.5808,.3436,1.8641;-3.5558,-.614,-.2179;-4.0481,.212,-.3188;2.244,.2223,1.4799;1.4426,-.2937,1.29;-.9524,1.7209,1.8297;-.5681,1.7059,.9359;1.2293,-1.3729,-2.3836; Optimization basicity/ CONF9 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/CONF9/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.415 1.4112 1.4494 1.4451 1.803 1.4417 0.9661 0.9826 1.0554 0.9669 0.9739 0.9674 0.9709 1.033 1.0361 1.0352 1.5113 1.5167 1.5143 0.9668 0.9719 0.973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.901 107.2813 112.218 107.8753 108.3803 111.098 117.4461 113.4149 112.7958 110.6525 108.7746 105.4354 108.5254 104.1553 103.6161 107.2093 101.2285 105.771 111.6999 111.8766 105.5599 101.8378 110.135 105.1148 99.8274 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 4 5 13 11 13 4 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 9 10 1 1 1 9 10 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 164.4778 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.5513 171.0094 170.9512 169.7506 203.3511 177.4775 176.3244 178.1732 179.9731 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -59.2043 59.149 177.8056 179.9181 -53.2897 58.3721 -174.8357 -59.98 66.8122 38.6469 -68.7396 -97.8567 17.2465 135.4412 -109.4557 123.3813 12.3485 -121.8507 127.1165 -27.245 -138.3286 80.1654 -30.9182 -67.3294 41.2766 -174.7116 -66.1056 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00048 0.00135 0.00154 0.00207 0.00278 0.00557 0.00669 0.00824 0.01050 0.01122 0.01807 0.01929 0.02089 0.02326 0.02406 0.02608 0.02696 0.02935 0.03154 0.03542 0.03646 0.03924 0.04053 0.04096 0.04472 0.04656 0.05027 0.05125 0.05268 0.06071 0.06799 0.07267 0.07659 0.08093 0.08560 0.08857 0.09130 0.09623 0.10107 0.11915 0.13463 0.17372 0.18627 0.24112 0.25815 0.28327 0.31075 0.33091 0.34955 0.35039 0.38782 0.43059 0.47074 0.48849 0.49664 0.49963 0.50781 0.51943 0.52150 0.52194 0.52223 0.70414 0.84118 Angle between quadratic step and forces= 65.88 degrees. 1 2 3 0.00165894 0.00000267 0.00000000 0.00000122 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.67389 2.66684 2.73899 2.73075 3.40725 2.72439 1.82568 1.85689 1.99445 1.82719 1.84043 1.82811 1.83482 1.95211 1.95790 1.95627 2.85588 2.86606 2.86167 1.82702 1.83653 1.83879 1.91813 1.87241 1.95857 1.88278 1.89159 1.93903 2.04982 1.97946 1.96866 1.93125 1.89848 1.84020 1.89413 1.81785 1.80844 1.87115 1.76677 1.84605 1.94953 1.95261 1.84237 1.77741 1.92222 1.83460 1.74232 2.87068 3.04649 2.98468 2.98366 2.96271 3.54915 3.09757 3.07744 3.10971 3.14112 -1.03331 1.03235 3.10329 3.14016 -0.93008 1.01879 -3.05146 -1.04685 1.16609 0.67452 -1.19973 -1.70792 0.30101 2.36389 -1.91036 2.15341 0.21552 -2.12670 2.21860 -0.47552 -2.41429 1.39915 -0.53962 -1.17512 0.72041 -3.04929 -1.15376 -0.00003 0.00006 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00004 0.00002 -0.00003 -0.00002 0.00002 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 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 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 0.00021 -0.00007 0.00012 -0.00226 -0.00208 0.00003 0.00008 0.00079 -0.00003 -0.00000 -0.00002 -0.00001 -0.00069 0.00038 -0.00067 -0.00127 0.00245 0.00258 0.00002 -0.00002 -0.00001 0.00004 0.00011 -0.00005 -0.00006 -0.00009 0.00005 -0.00103 0.00023 -0.00013 -0.00031 0.00021 0.00000 -0.00015 0.00016 0.00005 0.00010 -0.00057 -0.00012 -0.00012 0.00014 -0.00007 -0.00044 -0.00100 -0.00011 -0.00077 0.00203 0.00020 0.00020 -0.00038 -0.00073 0.00056 0.00022 -0.00012 0.00004 0.00006 0.00230 0.00237 0.00225 -0.00033 -0.00066 -0.00028 -0.00062 -0.00018 -0.00052 -0.00210 -0.00223 0.00076 0.00072 0.00095 0.00092 -0.00095 -0.00065 -0.00089 -0.00059 0.00121 0.00168 0.00143 0.00190 0.00111 0.00029 0.00105 0.00024 -0.00028 0.00021 -0.00007 0.00012 -0.00226 -0.00208 0.00003 0.00008 0.00079 -0.00003 -0.00000 -0.00002 -0.00001 -0.00069 0.00038 -0.00067 -0.00127 0.00245 0.00258 0.00002 -0.00002 -0.00001 0.00004 0.00011 -0.00005 -0.00006 -0.00009 0.00005 -0.00103 0.00023 -0.00013 -0.00031 0.00021 0.00000 -0.00015 0.00016 0.00005 0.00010 -0.00057 -0.00012 -0.00012 0.00014 -0.00007 -0.00044 -0.00100 -0.00011 -0.00077 0.00203 0.00020 0.00020 -0.00038 -0.00073 0.00056 0.00022 -0.00012 0.00004 0.00006 0.00230 0.00237 0.00225 -0.00033 -0.00066 -0.00028 -0.00062 -0.00018 -0.00052 -0.00210 -0.00223 0.00076 0.00072 0.00095 0.00092 -0.00095 -0.00065 -0.00089 -0.00059 0.00121 0.00168 0.00143 0.00190 0.00111 0.00029 0.00105 0.00024 2.67360 2.66705 2.73892 2.73088 3.40499 2.72231 1.82570 1.85697 1.99524 1.82715 1.84043 1.82809 1.83481 1.95142 1.95828 1.95560 2.85461 2.86850 2.86426 1.82705 1.83651 1.83878 1.91817 1.87252 1.95853 1.88272 1.89150 1.93908 2.04879 1.97970 1.96853 1.93095 1.89868 1.84020 1.89398 1.81801 1.80849 1.87125 1.76620 1.84593 1.94941 1.95275 1.84230 1.77697 1.92122 1.83449 1.74154 2.87271 3.04669 2.98488 2.98328 2.96198 3.54970 3.09779 3.07732 3.10975 3.14118 -1.03101 1.03472 3.10555 3.13984 -0.93074 1.01851 -3.05208 -1.04703 1.16558 0.67241 -1.20196 -1.70716 0.30173 2.36485 -1.90945 2.15246 0.21487 -2.12758 2.21801 -0.47430 -2.41261 1.40058 -0.53773 -1.17401 0.72071 -3.04824 -1.15352 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000013 0.005110 0.001658 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.147890e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 707.3745346762 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) -0.0237592802 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.414960 0.000000 1.411229 2.313678 0.000000 1.449410 2.306810 2.312584 0.000000 1.445052 2.374154 2.316424 2.386805 0.000000 2.785821 3.076743 3.086079 1.803041 4.066044 0.000000 2.412962 3.667394 2.784185 2.870331 1.441684 4.552129 0.000000 4.293827 5.580992 4.339522 3.417844 4.434430 4.090651 3.545413 0.000000 2.874610 1.890269 3.140764 3.237605 4.156197 2.846778 5.284160 6.425911 0.000000 4.181020 5.058790 3.323867 3.763734 5.158116 3.206885 4.932234 3.640222 4.927363 0.000000 3.299675 4.635875 3.429601 3.493443 2.493762 5.051445 1.055420 3.061655 6.140233 4.930115 0.000000 3.766735 5.077181 3.581689 4.180401 2.972510 5.639644 1.648111 3.636692 6.530643 5.063527 0.970945 0.000000 3.459144 3.587744 3.456790 2.710440 4.830869 0.982623 5.328302 4.716406 2.834845 3.024530 5.801736 6.295781 0.000000 3.405482 3.145596 3.431743 3.012147 4.839625 1.592779 5.578426 5.544021 1.950805 3.690496 6.195764 6.647947 1.036077 0.000000 3.262050 4.667132 3.274307 3.105711 2.890423 4.444378 1.661739 2.080377 5.944771 4.107015 1.033012 1.627023 5.155975 5.685355 0.000000 3.472536 3.854683 3.070737 2.909025 4.805260 1.586240 5.120617 4.407617 3.240622 2.058549 5.486780 5.852564 1.035214 1.667269 4.792307 0.000000 3.646448 2.818984 3.762364 3.744635 5.006707 2.853766 6.036916 6.735745 0.973914 4.891482 6.822744 7.218619 2.538522 1.511268 6.510177 3.025252 0.000000 4.134977 3.352658 3.954493 4.418121 5.478067 3.533908 6.474694 7.247149 1.547608 4.978897 7.238688 7.521702 3.064917 2.073441 6.939449 3.296890 0.966820 0.000000 3.547651 4.881717 3.429625 2.884433 3.756679 3.659124 2.915799 0.966905 5.743083 3.033210 2.541695 3.031940 4.259704 4.995184 1.516652 3.845993 6.100817 6.544126 0.000000 2.871655 4.108031 2.950882 1.986648 3.343389 2.728647 2.870892 1.543871 4.888777 2.860106 2.846758 3.461789 3.410368 4.125110 1.962007 3.142741 5.230752 5.743818 0.971852 0.000000 3.765811 4.441191 2.835893 3.542756 4.899743 2.856760 4.933155 4.255836 4.112195 0.967393 5.124530 5.256482 2.539716 2.989035 4.424017 1.514333 4.052424 4.059042 3.547584 3.175837 0.000000 3.001801 3.786786 1.918883 3.063907 4.049858 2.865884 4.109768 4.071646 3.786544 1.540640 4.375603 4.464609 2.808557 3.105307 3.801587 1.934689 3.954658 3.989469 3.225671 2.857705 0.973045 0.000000 2.025672 2.580222 3.176477 2.674726 0.966106 4.392147 1.998577 4.833986 4.438072 5.914771 2.987041 3.597816 5.233833 5.216314 3.437308 5.374496 5.306900 5.884345 4.301220 3.834727 5.664170 4.871132 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:-.2122,-1.099,.052;.8887,-1.9849,-.0209;-.1155,-.3075,1.2163;-.1308,-.2158,-1.0944;-1.476,-1.7991,.0806;1.3557,.7903,-1.2644;-2.6162,-.9202,.1568;-2.4543,2.2755,-1.37;2.6525,-1.3231,.1342;.3384,2.966,.8606;-3.3831,-.1955,.1808;-3.6888,-.0943,1.0968;2.1281,1.268,-.8892;2.7326,.5158,-.5122;-2.9363,.6875,-.1155;1.7305,1.7762,-.0797;3.4156,-.7353,-.01;3.8121,-.6009,.8614;-2.0811,1.8479,-.5872;-1.28,1.3925,-.8959;.989,2.3031,1.131;.4672,1.515,1.3621;-1.5749,-2.423,-.6504; 1.1279511 0.6723042 0.5052738 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= 1.89D-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 -784.018992624043 -784.018992624 1 7.814132525923e+02 -3.258490711636e+03 9.856973950407e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.92D+01 9.51D-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= 1.91D+00 1.42D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.70D-02 1.68D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.81D-05 7.87D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.66D-08 2.92D-05. 45 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.07D-10 7.79D-07. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 8.07D-14 2.28D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 8.41D-17 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 397 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.174 -2.608 82.350 -1.461 -0.217 73.824 76.650 -2.401 77.990 -0.932 -0.073 72.018 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3781.800S Wed Jun 28 12:34:43 2023 -24.66153 -24.65674 -24.65672 -19.19761 -19.19641 -19.15465 -19.15308 -19.15227 -19.14085 -6.87109 -1.21281 -1.16959 -1.16900 -1.10070 -1.09883 -1.04213 -1.04105 -1.03670 -1.02676 -0.59737 -0.59661 -0.58642 -0.58376 -0.58198 -0.55959 -0.55663 -0.55349 -0.53995 -0.51629 -0.50850 -0.45977 -0.45160 -0.43709 -0.43433 -0.42811 -0.41794 -0.41585 -0.41058 -0.40180 -0.39949 -0.38538 -0.37759 -0.35426 -0.35054 -0.34859 -0.34290 -0.01173 0.01384 0.01760 0.03063 0.05786 0.07011 0.08680 0.09217 0.09462 0.11761 0.12576 0.13107 0.14000 0.14133 0.14858 0.14965 0.16119 0.16749 0.17133 0.17213 0.17739 0.18472 0.19199 0.20046 0.20313 0.21622 0.22028 0.22839 0.23787 0.24119 0.24814 0.25245 0.25617 0.26089 0.26763 0.27378 0.27919 0.28694 0.29001 0.30117 0.30830 0.31700 0.32420 0.34406 0.34919 0.35227 0.37161 0.38309 0.39846 0.40860 0.42481 0.44421 0.45631 0.47799 0.47998 0.48328 0.49238 0.49736 0.49965 0.51602 0.52027 0.53618 0.54118 0.55786 0.56153 0.58182 0.58698 0.60126 0.62413 0.62990 0.65896 0.66443 0.67648 0.75370 0.89305 0.90980 0.92822 0.93438 0.93643 0.96525 0.97046 0.97869 0.99257 1.01021 1.01390 1.01671 1.02859 1.03687 1.06199 1.07198 1.09002 1.09189 1.09590 1.16941 1.18102 1.19124 1.21512 1.23220 1.24986 1.26679 1.27480 1.30009 1.30533 1.32759 1.34366 1.35029 1.36847 1.37347 1.39517 1.39962 1.42040 1.42881 1.43302 1.44414 1.45055 1.46969 1.48954 1.50339 1.52190 1.55561 1.57343 1.58754 1.59669 1.60790 1.62195 1.64321 1.64854 1.66988 1.70656 1.72272 1.73965 1.74741 1.79066 1.80881 1.82972 1.85525 1.92497 1.94378 1.98363 1.99400 2.00063 2.00486 2.01613 2.04910 2.09419 2.14224 2.15709 2.20320 2.21063 2.22814 2.27282 2.29572 2.35349 2.35489 2.38743 2.42358 2.44707 2.56211 2.59418 2.60728 2.63092 2.67599 2.68970 2.70280 2.71944 2.73955 2.77379 2.79436 2.80008 2.89094 3.10229 3.10873 3.11437 3.12208 3.13289 3.13868 3.15950 3.19113 3.21111 3.25526 3.25870 3.28415 3.28849 3.29771 3.31729 3.32155 3.44799 3.46775 3.51216 3.64653 3.67849 3.68904 3.76686 3.78377 3.79717 3.81360 3.82219 3.82421 3.83118 3.83989 3.84964 3.86169 3.86565 3.88364 3.89368 3.90536 3.91924 3.93797 3.95531 4.08178 4.20691 4.22178 4.35626 4.63837 4.65411 4.95741 4.96112 4.97790 5.01826 5.10110 5.16460 5.25446 5.33133 5.36160 5.38363 5.51678 5.59117 5.59834 5.61017 5.62845 5.65288 5.70909 5.76615 6.29150 6.37079 6.39304 6.42871 6.47314 6.50560 6.57752 6.61116 6.62686 14.53432 49.83347 49.84407 49.87722 49.88396 49.90063 49.94061 66.82450 66.83097 66.84781 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 1.033997 -0.464659 -0.461230 -0.475998 -0.762801 0.358900 0.542853 0.348092 0.334367 0.328081 -0.569864 0.366570 -0.548366 0.512710 0.524855 0.497732 -0.637383 0.333879 -0.666168 0.357126 -0.623512 0.340920 0.329900 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 1.033997 -0.464659 -0.461230 -0.475998 -0.432901 0.864414 0.820977 0.030862 0.039049 0.045489 1.00000 -2.26076599e+00 1.92691061e+00 -3.74757036e-01 8.11735999e+01 -2.60753169e+00 8.23502682e+01 -1.46129756e+00 -2.17290045e-01 7.38242413e+01 -24.8222 -0.0008 0.0006 0.0010 5.7354 26.1905 34.6481 35.1362 44.6456 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 -784.0189926 1.504E-9 2.685E-5 0.1723289 0.1907593 -783.8282333 -783.8272892 -783.893531 14.3354121,-10.4752097,-3.8602025,-0.8245564,0.1199997,0.0957748 C01 [X(B1F3H13O6)] 2.510604 0.5179648 1.5469551 2.4661355 0.0052579 -0.0786723 -0.0004335 2.1861339 -0.0069789 -0.1323684 0.0258802 2.3405003 -1.3344429 -0.1941422 -0.186622 -0.186477 -0.6384651 -0.1110565 -0.1713309 -0.1078132 -0.7420437 -0.6264385 0.1013156 0.0537483 0.1113212 -1.2291173 -0.2374639 0.0826198 -0.2425277 -0.7633365 -0.7960241 0.0212979 0.0224882 -0.0149769 -0.7695958 0.28721 0.031251 0.2528427 -1.3086469 -1.63678 -0.0925289 0.1032181 -0.100613 -0.764761 -0.1248222 0.1243399 -0.1404381 -1.1712411 0.6582416 -0.0757017 -0.2371317 -0.1193808 0.463619 0.0438448 -0.195956 -0.0000115 0.5780444 1.3840962 0.4393727 0.5270059 0.4671261 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-0.0057304 0.0189133 0.0173879 0.3618861 0.0269086 -0.0091394 0.0529226 0.374958 -0.8486829 -0.0144296 0.1563174 -0.0257133 -0.6163206 -0.0455768 0.1264744 -0.0420301 -1.2045529 0.5526545 0.0369414 0.0936414 0.0329305 0.3764809 0.0916419 0.0987684 0.0797827 0.4823483 -0.6841456 -0.1960635 -0.0107233 -0.1932752 -1.2063513 -0.0731606 0.0022608 -0.0441733 -0.8134364 0.3481999 -0.0379514 -0.0212967 -0.0294222 0.4737076 0.0629702 -0.0655979 0.094858 0.6383138 0.3770718 -0.0467506 -0.0076817 -0.0207129 0.3522337 -0.0052478 0.0047955 0.0182111 0.4605606 81.3003611|3.2188845|75.1689228|1.7193025|2.2986659|80.8788255 0.000002592 -0.000101505 -0.000005231 0.000029281 0.000010812 0.000014032 0.000004372 0.000046595 0.000007722 -0.000026398 0.000015132 0.000017141 0.000016949 -0.000000798 0.000002331 -0.000015236 0.000013286 -0.000009612 -0.000018610 -0.000056449 -0.000004716 -0.000023214 -0.000001387 0.000015824 0.000005094 0.000024043 -0.000005226 -0.000009176 0.000010189 -0.000017089 0.000007840 -0.000017025 0.000050409 0.000024331 -0.000043257 0.000017102 0.000021693 0.000048450 -0.000002186 -0.000028684 0.000034369 -0.000038550 0.000019977 -0.000023098 -0.000038392 -0.000024271 -0.000021958 -0.000005257 -0.000011478 0.000013175 0.000003245 0.000009516 0.000035320 -0.000032756 -0.000010507 -0.000016940 0.000038633 -0.000003922 -0.000001319 0.000007813 0.000023656 0.000065655 -0.000027534 0.000003869 0.000005092 -0.000017457 0.000002325 -0.000038383 0.000029755 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:-.0432,-.3718,-1.1662;-1.2244,-.844,-1.7858;-.1998,.9829,-.803;.1421,-1.1396,.0491;1.109,-.4813,-2.0314;-1.172,-1.0742,1.2819;2.3276,-.0051,-1.4258;2.7704,-.3265,2.0771;-2.8978,-.6194,-.9359;-.1943,1.7562,2.4296;3.1674,.3365,-.8854;3.3552,1.2527,-1.1462;-1.9236,-.6235,1.7263;-2.6619,-.5865,1.0003;2.8774,.3303,.106;-1.5808,.3436,1.8641;-3.5558,-.614,-.2179;-4.0481,.212,-.3188;2.244,.2223,1.4799;1.4426,-.2937,1.29;-.9524,1.7209,1.8297;-.5681,1.7059,.9359;1.2293,-1.3729,-2.3836; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0432,-.3718,-1.1662;-1.2244,-.844,-1.7858;-.1998,.9829,-.803;.1421,-1.1396,.0491;1.109,-.4813,-2.0314;-1.172,-1.0742,1.2819;2.3276,-.0051,-1.4258;2.7704,-.3265,2.0771;-2.8978,-.6194,-.9359;-.1943,1.7562,2.4296;3.1674,.3365,-.8854;3.3552,1.2527,-1.1462;-1.9236,-.6235,1.7263;-2.6619,-.5865,1.0003;2.8774,.3303,.106;-1.5808,.3436,1.8641;-3.5558,-.614,-.2179;-4.0481,.212,-.3188;2.244,.2223,1.4799;1.4426,-.2937,1.29;-.9524,1.7209,1.8297;-.5681,1.7059,.9359;1.2293,-1.3729,-2.3836; 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/ CONF9 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 46 707.3745346762 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) -0.0237592802 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414960 0.000000 1.411229 2.313678 0.000000 1.449410 2.306810 2.312584 0.000000 1.445052 2.374154 2.316424 2.386805 0.000000 2.785821 3.076743 3.086079 1.803041 4.066044 0.000000 2.412962 3.667394 2.784185 2.870331 1.441684 4.552129 0.000000 4.293827 5.580992 4.339522 3.417844 4.434430 4.090651 3.545413 0.000000 2.874610 1.890269 3.140764 3.237605 4.156197 2.846778 5.284160 6.425911 0.000000 4.181020 5.058790 3.323867 3.763734 5.158116 3.206885 4.932234 3.640222 4.927363 0.000000 3.299675 4.635875 3.429601 3.493443 2.493762 5.051445 1.055420 3.061655 6.140233 4.930115 0.000000 3.766735 5.077181 3.581689 4.180401 2.972510 5.639644 1.648111 3.636692 6.530643 5.063527 0.970945 0.000000 3.459144 3.587744 3.456790 2.710440 4.830869 0.982623 5.328302 4.716406 2.834845 3.024530 5.801736 6.295781 0.000000 3.405482 3.145596 3.431743 3.012147 4.839625 1.592779 5.578426 5.544021 1.950805 3.690496 6.195764 6.647947 1.036077 0.000000 3.262050 4.667132 3.274307 3.105711 2.890423 4.444378 1.661739 2.080377 5.944771 4.107015 1.033012 1.627023 5.155975 5.685355 0.000000 3.472536 3.854683 3.070737 2.909025 4.805260 1.586240 5.120617 4.407617 3.240622 2.058549 5.486780 5.852564 1.035214 1.667269 4.792307 0.000000 3.646448 2.818984 3.762364 3.744635 5.006707 2.853766 6.036916 6.735745 0.973914 4.891482 6.822744 7.218619 2.538522 1.511268 6.510177 3.025252 0.000000 4.134977 3.352658 3.954493 4.418121 5.478067 3.533908 6.474694 7.247149 1.547608 4.978897 7.238688 7.521702 3.064917 2.073441 6.939449 3.296890 0.966820 0.000000 3.547651 4.881717 3.429625 2.884433 3.756679 3.659124 2.915799 0.966905 5.743083 3.033210 2.541695 3.031940 4.259704 4.995184 1.516652 3.845993 6.100817 6.544126 0.000000 2.871655 4.108031 2.950882 1.986648 3.343389 2.728647 2.870892 1.543871 4.888777 2.860106 2.846758 3.461789 3.410368 4.125110 1.962007 3.142741 5.230752 5.743818 0.971852 0.000000 3.765811 4.441191 2.835893 3.542756 4.899743 2.856760 4.933155 4.255836 4.112195 0.967393 5.124530 5.256482 2.539716 2.989035 4.424017 1.514333 4.052424 4.059042 3.547584 3.175837 0.000000 3.001801 3.786786 1.918883 3.063907 4.049858 2.865884 4.109768 4.071646 3.786544 1.540640 4.375603 4.464609 2.808557 3.105307 3.801587 1.934689 3.954658 3.989469 3.225671 2.857705 0.973045 0.000000 2.025672 2.580222 3.176477 2.674726 0.966106 4.392147 1.998577 4.833986 4.438072 5.914771 2.987041 3.597816 5.233833 5.216314 3.437308 5.374496 5.306900 5.884345 4.301220 3.834727 5.664170 4.871132 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:-.2122,-1.099,.052;.8887,-1.9849,-.0209;-.1155,-.3075,1.2163;-.1308,-.2158,-1.0944;-1.476,-1.7991,.0806;1.3557,.7903,-1.2644;-2.6162,-.9202,.1568;-2.4543,2.2755,-1.37;2.6525,-1.3231,.1342;.3384,2.966,.8606;-3.3831,-.1955,.1808;-3.6888,-.0943,1.0968;2.1281,1.268,-.8892;2.7326,.5158,-.5122;-2.9363,.6875,-.1155;1.7305,1.7762,-.0797;3.4156,-.7353,-.01;3.8121,-.6009,.8614;-2.0811,1.8479,-.5872;-1.28,1.3925,-.8959;.989,2.3031,1.131;.4672,1.515,1.3621;-1.5749,-2.423,-.6504; 1.1279511 0.6723042 0.5052738 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= 1.89D-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 -784.018992624052 -784.018992624 1 7.814132547315e+02 -3.258490711112e+03 9.856973923769e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT62.700S Wed Jun 28 12:34:51 2023 -24.66153 -24.65674 -24.65672 -19.19761 -19.19641 -19.15465 -19.15308 -19.15227 -19.14085 -6.87109 -1.21281 -1.16959 -1.16900 -1.10070 -1.09883 -1.04213 -1.04105 -1.03670 -1.02676 -0.59737 -0.59661 -0.58642 -0.58376 -0.58198 -0.55959 -0.55663 -0.55349 -0.53995 -0.51629 -0.50850 -0.45977 -0.45161 -0.43709 -0.43433 -0.42811 -0.41794 -0.41585 -0.41058 -0.40180 -0.39949 -0.38538 -0.37759 -0.35426 -0.35054 -0.34859 -0.34290 -0.01173 0.01384 0.01760 0.03063 0.05786 0.07011 0.08680 0.09217 0.09462 0.11761 0.12576 0.13107 0.14000 0.14133 0.14858 0.14965 0.16119 0.16749 0.17133 0.17213 0.17739 0.18472 0.19199 0.20046 0.20313 0.21622 0.22028 0.22839 0.23787 0.24119 0.24814 0.25245 0.25617 0.26089 0.26763 0.27378 0.27919 0.28694 0.29001 0.30117 0.30830 0.31700 0.32420 0.34406 0.34919 0.35227 0.37161 0.38309 0.39846 0.40860 0.42481 0.44421 0.45631 0.47799 0.47998 0.48328 0.49238 0.49736 0.49965 0.51602 0.52027 0.53618 0.54118 0.55786 0.56153 0.58182 0.58698 0.60126 0.62413 0.62990 0.65896 0.66443 0.67648 0.75370 0.89305 0.90980 0.92822 0.93438 0.93643 0.96525 0.97046 0.97869 0.99257 1.01021 1.01390 1.01671 1.02859 1.03687 1.06199 1.07198 1.09002 1.09189 1.09590 1.16941 1.18102 1.19124 1.21512 1.23220 1.24986 1.26679 1.27480 1.30009 1.30533 1.32759 1.34366 1.35029 1.36847 1.37347 1.39517 1.39962 1.42040 1.42881 1.43302 1.44414 1.45055 1.46969 1.48954 1.50339 1.52190 1.55561 1.57343 1.58754 1.59669 1.60790 1.62195 1.64321 1.64854 1.66988 1.70656 1.72272 1.73965 1.74741 1.79066 1.80881 1.82972 1.85525 1.92497 1.94378 1.98363 1.99400 2.00063 2.00486 2.01613 2.04910 2.09419 2.14224 2.15709 2.20320 2.21063 2.22814 2.27282 2.29572 2.35349 2.35489 2.38743 2.42358 2.44707 2.56211 2.59418 2.60728 2.63092 2.67599 2.68970 2.70280 2.71944 2.73955 2.77379 2.79436 2.80008 2.89094 3.10229 3.10873 3.11437 3.12208 3.13289 3.13868 3.15950 3.19113 3.21111 3.25526 3.25870 3.28415 3.28849 3.29771 3.31729 3.32155 3.44799 3.46775 3.51216 3.64653 3.67849 3.68904 3.76686 3.78377 3.79717 3.81360 3.82219 3.82421 3.83118 3.83989 3.84964 3.86169 3.86565 3.88364 3.89368 3.90536 3.91924 3.93797 3.95531 4.08178 4.20691 4.22178 4.35626 4.63837 4.65411 4.95741 4.96112 4.97790 5.01826 5.10110 5.16460 5.25446 5.33133 5.36160 5.38363 5.51678 5.59117 5.59834 5.61017 5.62845 5.65288 5.70909 5.76615 6.29150 6.37079 6.39304 6.42871 6.47314 6.50560 6.57752 6.61116 6.62686 14.53432 49.83347 49.84407 49.87722 49.88396 49.90063 49.94061 66.82450 66.83097 66.84781 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 1.033997 -0.464659 -0.461230 -0.475998 -0.762801 0.358901 0.542853 0.348091 0.334367 0.328081 -0.569864 0.366570 -0.548366 0.512711 0.524855 0.497733 -0.637384 0.333879 -0.666167 0.357125 -0.623512 0.340920 0.329900 1.00000 -5.7463 4.8977 -0.9525 7.6102 -24.7798 -48.8094 -55.1894 -2.4486 5.0745 -3.3178 18.1464 -5.8832 -12.2632 -2.4486 5.0745 -3.3178 -54.1518 25.8465 -6.7181 -29.3474 8.0642 41.8856 -17.7014 3.6519 -20.5476 -1.6927 -1109.5707 -671.2640 -237.8134 -40.8675 38.4080 -11.9800 -0.8417 3.9237 -21.1618 -345.7371 -209.2724 -158.3057 -48.1986 41.5320 -36.1330 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF9 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0189926 RMSD=2.016e-09 Dipole=2.5106043,0.5179658,1.546955 Quadrupole=14.3354107,-10.4752094,-3.8602012,-0.824557,0.1199991,0.0957749 PG=C01 [X(B1F3H13O6)] 0 -0.0431571518 -0.3717899354 -1.1661925626 0 -1.2243625311 -0.8440040746 -1.785772202 0 -0.1997675017 0.9828902956 -0.8030380612 0 0.1421213885 -1.1396177464 0.0490859351 0 1.1090292243 -0.4813190266 -2.0314354053 0 -1.1719775811 -1.0742263625 1.2818982978 0 2.3276097562 -0.0051287662 -1.4258300302 0 2.7703532076 -0.3265121042 2.0771175347 0 -2.8978119988 -0.6193883167 -0.9359296098 0 -0.1943458753 1.756157094 2.4296261445 0 3.1673550292 0.3364658175 -0.8854118442 0 3.3552247618 1.2526757585 -1.1461762171 0 -1.9235983273 -0.6234936432 1.7262572933 0 -2.6618641828 -0.5865062011 1.0002745897 0 2.8773689128 0.3302864811 0.1060434636 0 -1.5808188098 0.3435547983 1.8640526812 0 -3.555810766 -0.6139845089 -0.2179350201 0 -4.0480513997 0.2120066987 -0.3188227432 0 2.2440177257 0.2222944831 1.479884106 0 1.4426260949 -0.2936518277 1.2899718977 0 -0.9524081141 1.7209152181 1.8296681701 0 -0.5681021576 1.7058604657 0.9358566431 0 1.2293017431 -1.3728914884 -2.3835635775 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0432,-.3718,-1.1662;-1.2244,-.844,-1.7858;-.1998,.9829,-.803;.1421,-1.1396,.0491;1.109,-.4813,-2.0314;-1.172,-1.0742,1.2819;2.3276,-.0051,-1.4258;2.7704,-.3265,2.0771;-2.8978,-.6194,-.9359;-.1943,1.7562,2.4296;3.1674,.3365,-.8854;3.3552,1.2527,-1.1462;-1.9236,-.6235,1.7263;-2.6619,-.5865,1.0003;2.8774,.3303,.106;-1.5808,.3436,1.8641;-3.5558,-.614,-.2179;-4.0481,.212,-.3188;2.244,.2223,1.4799;1.4426,-.2937,1.29;-.9524,1.7209,1.8297;-.5681,1.7059,.9359;1.2293,-1.3729,-2.3836; 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/ CONF9 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 46 707.3745346762 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) -0.0237592802 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414960 0.000000 1.411229 2.313678 0.000000 1.449410 2.306810 2.312584 0.000000 1.445052 2.374154 2.316424 2.386805 0.000000 2.785821 3.076743 3.086079 1.803041 4.066044 0.000000 2.412962 3.667394 2.784185 2.870331 1.441684 4.552129 0.000000 4.293827 5.580992 4.339522 3.417844 4.434430 4.090651 3.545413 0.000000 2.874610 1.890269 3.140764 3.237605 4.156197 2.846778 5.284160 6.425911 0.000000 4.181020 5.058790 3.323867 3.763734 5.158116 3.206885 4.932234 3.640222 4.927363 0.000000 3.299675 4.635875 3.429601 3.493443 2.493762 5.051445 1.055420 3.061655 6.140233 4.930115 0.000000 3.766735 5.077181 3.581689 4.180401 2.972510 5.639644 1.648111 3.636692 6.530643 5.063527 0.970945 0.000000 3.459144 3.587744 3.456790 2.710440 4.830869 0.982623 5.328302 4.716406 2.834845 3.024530 5.801736 6.295781 0.000000 3.405482 3.145596 3.431743 3.012147 4.839625 1.592779 5.578426 5.544021 1.950805 3.690496 6.195764 6.647947 1.036077 0.000000 3.262050 4.667132 3.274307 3.105711 2.890423 4.444378 1.661739 2.080377 5.944771 4.107015 1.033012 1.627023 5.155975 5.685355 0.000000 3.472536 3.854683 3.070737 2.909025 4.805260 1.586240 5.120617 4.407617 3.240622 2.058549 5.486780 5.852564 1.035214 1.667269 4.792307 0.000000 3.646448 2.818984 3.762364 3.744635 5.006707 2.853766 6.036916 6.735745 0.973914 4.891482 6.822744 7.218619 2.538522 1.511268 6.510177 3.025252 0.000000 4.134977 3.352658 3.954493 4.418121 5.478067 3.533908 6.474694 7.247149 1.547608 4.978897 7.238688 7.521702 3.064917 2.073441 6.939449 3.296890 0.966820 0.000000 3.547651 4.881717 3.429625 2.884433 3.756679 3.659124 2.915799 0.966905 5.743083 3.033210 2.541695 3.031940 4.259704 4.995184 1.516652 3.845993 6.100817 6.544126 0.000000 2.871655 4.108031 2.950882 1.986648 3.343389 2.728647 2.870892 1.543871 4.888777 2.860106 2.846758 3.461789 3.410368 4.125110 1.962007 3.142741 5.230752 5.743818 0.971852 0.000000 3.765811 4.441191 2.835893 3.542756 4.899743 2.856760 4.933155 4.255836 4.112195 0.967393 5.124530 5.256482 2.539716 2.989035 4.424017 1.514333 4.052424 4.059042 3.547584 3.175837 0.000000 3.001801 3.786786 1.918883 3.063907 4.049858 2.865884 4.109768 4.071646 3.786544 1.540640 4.375603 4.464609 2.808557 3.105307 3.801587 1.934689 3.954658 3.989469 3.225671 2.857705 0.973045 0.000000 2.025672 2.580222 3.176477 2.674726 0.966106 4.392147 1.998577 4.833986 4.438072 5.914771 2.987041 3.597816 5.233833 5.216314 3.437308 5.374496 5.306900 5.884345 4.301220 3.834727 5.664170 4.871132 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:-.2122,-1.099,.052;.8887,-1.9849,-.0209;-.1155,-.3075,1.2163;-.1308,-.2158,-1.0944;-1.476,-1.7991,.0806;1.3557,.7903,-1.2644;-2.6162,-.9202,.1568;-2.4543,2.2755,-1.37;2.6525,-1.3231,.1342;.3384,2.966,.8606;-3.3831,-.1955,.1808;-3.6888,-.0943,1.0968;2.1281,1.268,-.8892;2.7326,.5158,-.5122;-2.9363,.6875,-.1155;1.7305,1.7762,-.0797;3.4156,-.7353,-.01;3.8121,-.6009,.8614;-2.0811,1.8479,-.5872;-1.28,1.3925,-.8959;.989,2.3031,1.131;.4672,1.515,1.3621;-1.5749,-2.423,-.6504; 1.1279511 0.6723042 0.5052738 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= 1.89D-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 -784.018992624052 -784.018992624 1 7.814132547315e+02 -3.258490711112e+03 9.856973923769e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1270.600S Wed Jun 28 12:37:52 2023 -24.66153 -24.65674 -24.65672 -19.19761 -19.19641 -19.15465 -19.15308 -19.15227 -19.14085 -6.87109 -1.21281 -1.16959 -1.16900 -1.10070 -1.09883 -1.04213 -1.04105 -1.03670 -1.02676 -0.59737 -0.59661 -0.58642 -0.58376 -0.58198 -0.55959 -0.55663 -0.55349 -0.53995 -0.51629 -0.50850 -0.45977 -0.45161 -0.43709 -0.43433 -0.42811 -0.41794 -0.41585 -0.41058 -0.40180 -0.39949 -0.38538 -0.37759 -0.35426 -0.35054 -0.34859 -0.34290 -0.01173 0.01384 0.01760 0.03063 0.05786 0.07011 0.08680 0.09217 0.09462 0.11761 0.12576 0.13107 0.14000 0.14133 0.14858 0.14965 0.16119 0.16749 0.17133 0.17213 0.17739 0.18472 0.19199 0.20046 0.20313 0.21622 0.22028 0.22839 0.23787 0.24119 0.24814 0.25245 0.25617 0.26089 0.26763 0.27378 0.27919 0.28694 0.29001 0.30117 0.30830 0.31700 0.32420 0.34406 0.34919 0.35227 0.37161 0.38309 0.39846 0.40860 0.42481 0.44421 0.45631 0.47799 0.47998 0.48328 0.49238 0.49736 0.49965 0.51602 0.52027 0.53618 0.54118 0.55786 0.56153 0.58182 0.58698 0.60126 0.62413 0.62990 0.65896 0.66443 0.67648 0.75370 0.89305 0.90980 0.92822 0.93438 0.93643 0.96525 0.97046 0.97869 0.99257 1.01021 1.01390 1.01671 1.02859 1.03687 1.06199 1.07198 1.09002 1.09189 1.09590 1.16941 1.18102 1.19124 1.21512 1.23220 1.24986 1.26679 1.27480 1.30009 1.30533 1.32759 1.34366 1.35029 1.36847 1.37347 1.39517 1.39962 1.42040 1.42881 1.43302 1.44414 1.45055 1.46969 1.48954 1.50339 1.52190 1.55561 1.57343 1.58754 1.59669 1.60790 1.62195 1.64321 1.64854 1.66988 1.70656 1.72272 1.73965 1.74741 1.79066 1.80881 1.82972 1.85525 1.92497 1.94378 1.98363 1.99400 2.00063 2.00486 2.01613 2.04910 2.09419 2.14224 2.15709 2.20320 2.21063 2.22814 2.27282 2.29572 2.35349 2.35489 2.38743 2.42358 2.44707 2.56211 2.59418 2.60728 2.63092 2.67599 2.68970 2.70280 2.71944 2.73955 2.77379 2.79436 2.80008 2.89094 3.10229 3.10873 3.11437 3.12208 3.13289 3.13868 3.15950 3.19113 3.21111 3.25526 3.25870 3.28415 3.28849 3.29771 3.31729 3.32155 3.44799 3.46775 3.51216 3.64653 3.67849 3.68904 3.76686 3.78377 3.79717 3.81360 3.82219 3.82421 3.83118 3.83989 3.84964 3.86169 3.86565 3.88364 3.89368 3.90536 3.91924 3.93797 3.95531 4.08178 4.20691 4.22178 4.35626 4.63837 4.65411 4.95741 4.96112 4.97790 5.01826 5.10110 5.16460 5.25446 5.33133 5.36160 5.38363 5.51678 5.59117 5.59834 5.61017 5.62845 5.65288 5.70909 5.76615 6.29150 6.37079 6.39304 6.42871 6.47314 6.50560 6.57752 6.61116 6.62686 14.53432 49.83347 49.84407 49.87722 49.88396 49.90063 49.94061 66.82450 66.83097 66.84781 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 1.033997 -0.464659 -0.461230 -0.475998 -0.762801 0.358901 0.542853 0.348091 0.334367 0.328081 -0.569864 0.366570 -0.548366 0.512711 0.524855 0.497733 -0.637384 0.333879 -0.666167 0.357125 -0.623512 0.340920 0.329900 1.00000 -5.7463 4.8977 -0.9525 7.6102 -24.7798 -48.8094 -55.1894 -2.4486 5.0745 -3.3178 18.1464 -5.8832 -12.2632 -2.4486 5.0745 -3.3178 -54.1518 25.8465 -6.7181 -29.3474 8.0642 41.8856 -17.7014 3.6519 -20.5476 -1.6927 -1109.5707 -671.2640 -237.8134 -40.8675 38.4080 -11.9800 -0.8417 3.9237 -21.1618 -345.7371 -209.2724 -158.3057 -48.1986 41.5320 -36.1330 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF9 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0189926 RMSD=2.016e-09 Dipole=2.5106043,0.5179658,1.546955 Quadrupole=14.3354107,-10.4752094,-3.8602012,-0.824557,0.1199991,0.0957749 PG=C01 [X(B1F3H13O6)] 0 -0.0431571518 -0.3717899354 -1.1661925626 0 -1.2243625311 -0.8440040746 -1.785772202 0 -0.1997675017 0.9828902956 -0.8030380612 0 0.1421213885 -1.1396177464 0.0490859351 0 1.1090292243 -0.4813190266 -2.0314354053 0 -1.1719775811 -1.0742263625 1.2818982978 0 2.3276097562 -0.0051287662 -1.4258300302 0 2.7703532076 -0.3265121042 2.0771175347 0 -2.8978119988 -0.6193883167 -0.9359296098 0 -0.1943458753 1.756157094 2.4296261445 0 3.1673550292 0.3364658175 -0.8854118442 0 3.3552247618 1.2526757585 -1.1461762171 0 -1.9235983273 -0.6234936432 1.7262572933 0 -2.6618641828 -0.5865062011 1.0002745897 0 2.8773689128 0.3302864811 0.1060434636 0 -1.5808188098 0.3435547983 1.8640526812 0 -3.555810766 -0.6139845089 -0.2179350201 0 -4.0480513997 0.2120066987 -0.3188227432 0 2.2440177257 0.2222944831 1.479884106 0 1.4426260949 -0.2936518277 1.2899718977 0 -0.9524081141 1.7209152181 1.8296681701 0 -0.5681021576 1.7058604657 0.9358566431 0 1.2293017431 -1.3728914884 -2.3835635775 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0432,-.3718,-1.1662;-1.2244,-.844,-1.7858;-.1998,.9829,-.803;.1421,-1.1396,.0491;1.109,-.4813,-2.0314;-1.172,-1.0742,1.2819;2.3276,-.0051,-1.4258;2.7704,-.3265,2.0771;-2.8978,-.6194,-.9359;-.1943,1.7562,2.4296;3.1674,.3365,-.8854;3.3552,1.2527,-1.1462;-1.9236,-.6235,1.7263;-2.6619,-.5865,1.0003;2.8774,.3303,.106;-1.5808,.3436,1.8641;-3.5558,-.614,-.2179;-4.0481,.212,-.3188;2.244,.2223,1.4799;1.4426,-.2937,1.29;-.9524,1.7209,1.8297;-.5681,1.7059,.9359;1.2293,-1.3729,-2.3836; 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/ CONF9 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 46 707.3745346762 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) -0.0237592802 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414960 0.000000 1.411229 2.313678 0.000000 1.449410 2.306810 2.312584 0.000000 1.445052 2.374154 2.316424 2.386805 0.000000 2.785821 3.076743 3.086079 1.803041 4.066044 0.000000 2.412962 3.667394 2.784185 2.870331 1.441684 4.552129 0.000000 4.293827 5.580992 4.339522 3.417844 4.434430 4.090651 3.545413 0.000000 2.874610 1.890269 3.140764 3.237605 4.156197 2.846778 5.284160 6.425911 0.000000 4.181020 5.058790 3.323867 3.763734 5.158116 3.206885 4.932234 3.640222 4.927363 0.000000 3.299675 4.635875 3.429601 3.493443 2.493762 5.051445 1.055420 3.061655 6.140233 4.930115 0.000000 3.766735 5.077181 3.581689 4.180401 2.972510 5.639644 1.648111 3.636692 6.530643 5.063527 0.970945 0.000000 3.459144 3.587744 3.456790 2.710440 4.830869 0.982623 5.328302 4.716406 2.834845 3.024530 5.801736 6.295781 0.000000 3.405482 3.145596 3.431743 3.012147 4.839625 1.592779 5.578426 5.544021 1.950805 3.690496 6.195764 6.647947 1.036077 0.000000 3.262050 4.667132 3.274307 3.105711 2.890423 4.444378 1.661739 2.080377 5.944771 4.107015 1.033012 1.627023 5.155975 5.685355 0.000000 3.472536 3.854683 3.070737 2.909025 4.805260 1.586240 5.120617 4.407617 3.240622 2.058549 5.486780 5.852564 1.035214 1.667269 4.792307 0.000000 3.646448 2.818984 3.762364 3.744635 5.006707 2.853766 6.036916 6.735745 0.973914 4.891482 6.822744 7.218619 2.538522 1.511268 6.510177 3.025252 0.000000 4.134977 3.352658 3.954493 4.418121 5.478067 3.533908 6.474694 7.247149 1.547608 4.978897 7.238688 7.521702 3.064917 2.073441 6.939449 3.296890 0.966820 0.000000 3.547651 4.881717 3.429625 2.884433 3.756679 3.659124 2.915799 0.966905 5.743083 3.033210 2.541695 3.031940 4.259704 4.995184 1.516652 3.845993 6.100817 6.544126 0.000000 2.871655 4.108031 2.950882 1.986648 3.343389 2.728647 2.870892 1.543871 4.888777 2.860106 2.846758 3.461789 3.410368 4.125110 1.962007 3.142741 5.230752 5.743818 0.971852 0.000000 3.765811 4.441191 2.835893 3.542756 4.899743 2.856760 4.933155 4.255836 4.112195 0.967393 5.124530 5.256482 2.539716 2.989035 4.424017 1.514333 4.052424 4.059042 3.547584 3.175837 0.000000 3.001801 3.786786 1.918883 3.063907 4.049858 2.865884 4.109768 4.071646 3.786544 1.540640 4.375603 4.464609 2.808557 3.105307 3.801587 1.934689 3.954658 3.989469 3.225671 2.857705 0.973045 0.000000 2.025672 2.580222 3.176477 2.674726 0.966106 4.392147 1.998577 4.833986 4.438072 5.914771 2.987041 3.597816 5.233833 5.216314 3.437308 5.374496 5.306900 5.884345 4.301220 3.834727 5.664170 4.871132 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:-.2122,-1.099,.052;.8887,-1.9849,-.0209;-.1155,-.3075,1.2163;-.1308,-.2158,-1.0944;-1.476,-1.7991,.0806;1.3557,.7903,-1.2644;-2.6162,-.9202,.1568;-2.4543,2.2755,-1.37;2.6525,-1.3231,.1342;.3384,2.966,.8606;-3.3831,-.1955,.1808;-3.6888,-.0943,1.0968;2.1281,1.268,-.8892;2.7326,.5158,-.5122;-2.9363,.6875,-.1155;1.7305,1.7762,-.0797;3.4156,-.7353,-.01;3.8121,-.6009,.8614;-2.0811,1.8479,-.5872;-1.28,1.3925,-.8959;.989,2.3031,1.131;.4672,1.515,1.3621;-1.5749,-2.423,-.6504; 1.1279511 0.6723042 0.5052738 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= 5.44D-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 -784.023849386382 -784.057457316967 -0.033607930584 -784.057606581102 -0.000149264135 -784.057756601940 -0.000150020838 -784.057764072438 -0.000007470498 -784.057764852943 -0.000000780505 -784.057764872510 -0.000000019567 -784.057764880009 -0.000000007499 -784.057764880043 -0.000000000033 -784.057764880 9 7.812996140658e+02 -3.258749193924e+03 9.860307435990e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1126.300S Wed Jun 28 12:40:14 2023 -24.65950 -24.65484 -24.65467 -19.19699 -19.19576 -19.15436 -19.15277 -19.15192 -19.13907 -6.86097 -1.20901 -1.16655 -1.16600 -1.09943 -1.09764 -1.04090 -1.03982 -1.03543 -1.02416 -0.59545 -0.59417 -0.58522 -0.58247 -0.58019 -0.55806 -0.55523 -0.55202 -0.53703 -0.51333 -0.50551 -0.45884 -0.45105 -0.43617 -0.43382 -0.42689 -0.41780 -0.41544 -0.41027 -0.40119 -0.39861 -0.38452 -0.37652 -0.35440 -0.35072 -0.34869 -0.34228 -0.01253 0.01352 0.01682 0.02983 0.05629 0.06844 0.08412 0.08985 0.09176 0.11616 0.12315 0.12797 0.13866 0.13892 0.14602 0.14685 0.15697 0.16499 0.16679 0.16859 0.17260 0.17960 0.18810 0.19756 0.19839 0.20871 0.21383 0.22226 0.23075 0.23246 0.23832 0.24464 0.25233 0.25503 0.26086 0.26588 0.27185 0.27524 0.28387 0.29069 0.30098 0.30769 0.31017 0.33164 0.33649 0.34472 0.35691 0.36327 0.37572 0.38119 0.39796 0.40910 0.42321 0.43334 0.45027 0.45900 0.46597 0.47522 0.48008 0.49270 0.49433 0.50380 0.50981 0.51842 0.52934 0.53545 0.54175 0.54392 0.55205 0.57200 0.58082 0.59355 0.59788 0.60904 0.62299 0.64055 0.64325 0.64995 0.66909 0.67826 0.68474 0.69827 0.72274 0.73303 0.75569 0.75888 0.76457 0.77763 0.79508 0.80464 0.81712 0.82083 0.83601 0.83962 0.85142 0.86967 0.87436 0.89225 0.90341 0.90830 0.90977 0.92997 0.93873 0.94958 0.96028 0.96245 0.97668 0.98970 1.00038 1.00788 1.01922 1.02552 1.03754 1.04306 1.05074 1.06851 1.07778 1.08544 1.10465 1.10557 1.11500 1.12748 1.13596 1.15203 1.15495 1.16604 1.17698 1.18463 1.20058 1.21236 1.21984 1.22758 1.23593 1.24445 1.25249 1.26596 1.27701 1.28268 1.29470 1.29866 1.31071 1.32151 1.33445 1.34736 1.35568 1.36679 1.38302 1.39364 1.40026 1.41404 1.42523 1.44112 1.44982 1.46744 1.47389 1.48342 1.49353 1.49899 1.51339 1.52942 1.53163 1.53930 1.55484 1.56483 1.57144 1.60124 1.60374 1.61166 1.63190 1.64957 1.65937 1.66326 1.67555 1.68486 1.70849 1.71617 1.74564 1.75277 1.76059 1.77080 1.79464 1.80584 1.83409 1.84382 1.85983 1.90262 1.93709 1.95636 1.97948 1.99524 2.01330 2.04330 2.08557 2.13652 2.15983 2.21598 2.22973 2.24081 2.25446 2.27368 2.28252 2.32323 2.33513 2.36963 2.49373 2.56587 2.57069 2.64985 2.71164 2.72638 2.73855 2.74304 2.75532 2.76875 2.77791 2.78325 2.80406 2.81176 2.85380 2.90779 2.93055 2.95849 2.98200 3.02134 3.04304 3.11844 3.14073 3.14930 3.16139 3.19672 3.22225 3.25090 3.27090 3.29289 3.29517 3.31844 3.33728 3.35924 3.37178 3.37430 3.39303 3.40378 3.41357 3.43434 3.44581 3.46399 3.46899 3.47537 3.49674 3.49996 3.52467 3.53363 3.54458 3.57120 3.62882 3.69962 3.71695 3.73895 3.75210 3.77187 3.85942 3.87696 3.89842 4.00634 4.01686 4.02426 4.04464 4.08022 4.10093 4.10868 4.12914 4.13776 4.15291 4.17264 4.20097 4.22026 4.26570 4.29343 4.30189 4.30711 4.33747 4.34101 4.37513 4.53471 4.57925 4.58454 4.59876 4.63199 4.65568 4.66002 4.68321 4.71232 4.72994 4.75066 4.75773 4.77156 4.78985 4.79575 4.83352 4.85089 4.86201 4.87518 4.88669 4.90530 4.91280 4.93307 4.94245 4.98773 4.99055 5.00329 5.03540 5.04462 5.05803 5.07751 5.08526 5.09189 5.10560 5.11628 5.13507 5.15247 5.16541 5.17982 5.18929 5.21082 5.22411 5.25484 5.27207 5.28451 5.28691 5.29082 5.29862 5.31450 5.35597 5.37504 5.39378 5.40456 5.40936 5.42027 5.43067 5.44365 5.47498 5.50192 5.52591 5.56709 5.57530 5.58391 5.59458 5.60349 5.61886 5.63008 5.64382 5.68681 5.72199 5.73302 5.74081 5.74345 5.77524 5.83690 5.85353 5.90421 5.92616 5.94129 6.14946 6.40413 6.48885 6.51407 6.53478 6.56403 6.60254 6.64238 6.64556 6.65128 6.66071 6.67543 6.69376 6.69653 6.71085 6.72256 6.74321 6.78313 6.79423 6.81337 6.85838 6.86044 6.92258 6.94733 6.98146 6.98468 6.99011 7.02389 7.02770 7.05764 7.07323 7.08654 7.10107 7.11631 7.16221 7.21716 7.31978 7.35711 7.37843 7.44550 7.46807 7.66616 8.04428 8.06645 14.35437 14.36175 14.37451 14.38505 14.38644 14.39110 14.39551 14.39890 14.40071 14.40859 14.41945 14.43333 14.44340 14.45050 14.46035 14.46493 14.48139 14.53498 14.65972 14.66291 14.66714 14.67054 14.81308 14.82550 14.90839 14.94715 14.96138 15.04526 15.05020 15.05664 16.03446 19.33815 19.35208 19.36094 19.38698 19.39292 19.40412 19.42930 19.44242 19.49443 19.50852 19.54325 19.55626 19.59002 19.61735 19.63648 49.95637 49.96262 50.01118 50.02753 50.04310 50.16236 66.98337 67.05334 67.06921 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 1.269173 -0.440251 -0.475503 -0.459017 -1.065455 0.334054 0.713414 0.309881 0.380390 0.293988 -0.698680 0.312902 -0.636553 0.624044 0.648178 0.599288 -0.691961 0.294371 -0.721043 0.397504 -0.678040 0.382504 0.306812 1.00000 -5.6048 4.9468 -0.9750 7.5389 -23.6066 -48.1802 -54.7803 -2.1913 4.7493 -3.1105 18.5824 -5.9911 -12.5913 -2.1913 4.7493 -3.1105 -52.6696 26.6759 -6.6155 -28.5342 8.6899 40.3117 -16.9921 3.7916 -20.0178 -1.4202 -1086.3096 -666.2810 -236.6735 -39.5481 34.7696 -10.6968 0.5172 3.6799 -20.6406 -342.1192 -207.5491 -157.2237 -46.5215 41.0258 -34.3767 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF9water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0577649 RMSD=7.274e-09 Dipole=2.459456,0.5116749,1.5768853 Quadrupole=14.5264822,-10.567177,-3.9593051,-0.6080907,-0.2225791,0.2086187 PG=C01 [X(B1F3H13O6)] 0 -0.0431571518 -0.3717899354 -1.1661925626 0 -1.2243625311 -0.8440040746 -1.785772202 0 -0.1997675017 0.9828902956 -0.8030380612 0 0.1421213885 -1.1396177464 0.0490859351 0 1.1090292243 -0.4813190266 -2.0314354053 0 -1.1719775811 -1.0742263625 1.2818982978 0 2.3276097562 -0.0051287662 -1.4258300302 0 2.7703532076 -0.3265121042 2.0771175347 0 -2.8978119988 -0.6193883167 -0.9359296098 0 -0.1943458753 1.756157094 2.4296261445 0 3.1673550292 0.3364658175 -0.8854118442 0 3.3552247618 1.2526757585 -1.1461762171 0 -1.9235983273 -0.6234936432 1.7262572933 0 -2.6618641828 -0.5865062011 1.0002745897 0 2.8773689128 0.3302864811 0.1060434636 0 -1.5808188098 0.3435547983 1.8640526812 0 -3.555810766 -0.6139845089 -0.2179350201 0 -4.0480513997 0.2120066987 -0.3188227432 0 2.2440177257 0.2222944831 1.479884106 0 1.4426260949 -0.2936518277 1.2899718977 0 -0.9524081141 1.7209152181 1.8296681701 0 -0.5681021576 1.7058604657 0.9358566431 0 1.2293017431 -1.3728914884 -2.3835635775