Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF107 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:.3115,-.225,-.6874;-.4301,-1.2318,-.067;-.5946,.7734,-1.1576;1.1906,.347,.2245;1.0891,-.7255,-1.8199;-1.9426,1.3599,-.3582;2.307,-1.3424,-1.6107;2.9474,-1.1761,1.4087;-1.8364,4.1257,1.3309;-2.6678,-1.1325,1.1379;3.2556,-1.8063,-1.4282;3.9373,-1.2648,-1.8547;-2.7849,1.5776,.1064;-2.6234,2.3703,.7575;3.4357,-1.7868,-.4051;-3.0486,.7331,.6499;-2.4544,3.4856,1.7038;-3.2929,3.9598,1.7621;3.6273,-1.7643,1.0572;4.4602,-1.3159,1.2476;-3.3694,-.5128,1.374;-3.2492,-.3568,2.3188;.5651,-1.233,-2.4511; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141751/Gau-8148.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141751/" 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/ CONF107 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3959 1.4279 1.3898 1.4621 1.6734 1.3812 0.9647 0.9862 1.0716 0.9654 0.9647 0.9654 0.9694 1.0391 1.0385 1.0383 1.4723 1.4749 1.4763 0.9651 0.9649 0.9651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.2765 109.9546 112.323 109.2515 108.7696 108.222 126.7912 120.3034 113.4563 110.0612 107.8112 108.2397 107.5025 109.3302 106.502 109.3985 109.1253 104.7099 108.1382 106.1893 104.6504 108.3535 105.3013 104.6304 108.462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 10 8 4 1 1 10 8 4 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.1906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.8012 182.1069 177.8565 176.9329 184.1972 180.6626 181.4648 178.6301 181.3179 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 40.8435 -78.8946 163.1677 -81.885 51.4835 158.2745 -68.357 39.6873 173.0558 89.7013 -28.1095 -116.7536 -1.1157 108.3489 -136.0132 -11.6335 -123.6405 104.568 -7.439 36.6724 150.0486 153.2993 -93.3245 -1.6344 109.6413 -119.3444 -8.0687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 646.1975490026 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= 2.63D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 82 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00029 0.00039 0.00137 0.00324 0.00409 0.01017 0.01148 0.01519 0.01720 0.01890 0.02177 0.02781 0.02850 0.03135 0.03235 0.03681 0.03804 0.04274 0.04344 0.04419 0.05059 0.05828 0.07123 0.07322 0.08138 0.09035 0.09934 0.10165 0.10915 0.11717 0.11868 0.12677 0.13736 0.14312 0.14986 0.15659 0.15738 0.16045 0.16573 0.16727 0.19741 0.23936 0.26346 0.33964 0.36200 0.38915 0.39618 0.40702 0.41428 0.44715 0.47011 0.49793 0.53359 0.53964 0.54102 0.54415 0.54460 0.54869 0.56413 0.59060 0.81133 0.99088 -1.02139530e-04 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 2.68817 2.70741 2.66990 2.73786 3.23758 2.72205 1.82567 1.86297 1.99507 1.83946 1.82793 1.84098 1.83502 1.95345 1.94302 1.95339 2.87600 2.86600 2.86268 1.82774 1.82700 1.82715 1.87999 1.89804 1.95773 1.89607 1.92989 1.90096 2.08218 2.06004 1.97060 1.94069 1.89529 1.84360 1.89495 1.90392 1.83754 1.91649 1.94182 1.83766 1.94176 1.74989 1.84390 1.95573 1.75185 1.84193 1.93289 2.91091 3.05332 3.15183 2.94078 3.00578 3.14558 3.13287 3.16131 3.11005 3.21148 0.89534 -1.15779 3.04018 -1.25827 1.04620 2.92598 -1.05273 0.84371 -3.13500 1.74849 -0.26119 -2.33348 -0.31830 1.63555 -2.63246 -0.17276 -2.10193 1.82998 -0.09919 0.57764 2.62240 2.58484 -1.65359 -0.11094 1.81123 -2.14229 -0.22013 0.00035 0.00039 0.00026 -0.00032 0.00008 -0.00012 0.00019 0.00007 0.00005 0.00007 -0.00002 -0.00001 -0.00011 -0.00003 0.00003 -0.00008 0.00004 -0.00009 -0.00016 0.00002 0.00003 -0.00009 0.00018 -0.00005 -0.00013 -0.00029 0.00010 0.00018 0.00001 -0.00004 -0.00008 0.00007 0.00004 -0.00030 0.00013 -0.00031 0.00017 0.00021 -0.00002 -0.00007 -0.00004 -0.00007 0.00013 -0.00003 -0.00017 0.00001 0.00002 -0.00006 -0.00015 -0.00032 0.00037 0.00016 -0.00005 0.00013 0.00032 -0.00016 0.00044 -0.00008 0.00004 -0.00006 0.00009 0.00008 -0.00012 -0.00014 0.00007 0.00006 -0.00007 -0.00029 0.00009 0.00004 0.00013 0.00009 0.00007 -0.00010 0.00011 -0.00007 0.00002 0.00001 0.00003 0.00001 -0.00006 -0.00006 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00004 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00003 0.00001 0.00002 0.00002 -0.00004 0.00000 0.00002 -0.00003 -0.00000 0.00002 0.00005 0.00002 0.00004 -0.00002 -0.00002 0.00011 -0.00001 -0.00005 0.00005 -0.00000 -0.00008 -0.00009 -0.00009 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00007 -0.00015 -0.00015 -0.00016 -0.00017 0.00025 0.00028 0.00022 0.00025 -0.00005 -0.00003 -0.00004 -0.00001 -0.00014 -0.00015 -0.00014 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00004 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00003 0.00001 0.00002 0.00002 -0.00004 0.00000 0.00002 -0.00003 -0.00000 0.00002 0.00005 0.00002 0.00004 -0.00002 -0.00002 0.00011 -0.00001 -0.00005 0.00005 -0.00000 -0.00008 -0.00009 -0.00009 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00007 -0.00015 -0.00015 -0.00016 -0.00017 0.00025 0.00028 0.00022 0.00025 -0.00005 -0.00003 -0.00004 -0.00001 -0.00014 -0.00015 -0.00014 -0.00016 2.68818 2.70742 2.66991 2.73787 3.23757 2.72205 1.82566 1.86297 1.99506 1.83947 1.82794 1.84099 1.83502 1.95344 1.94301 1.95339 2.87603 2.86602 2.86269 1.82775 1.82701 1.82716 1.88001 1.89804 1.95772 1.89606 1.92988 1.90096 2.08222 2.06007 1.97060 1.94068 1.89529 1.84359 1.89494 1.90393 1.83752 1.91651 1.94183 1.83768 1.94178 1.74985 1.84391 1.95575 1.75182 1.84193 1.93291 2.91096 3.05334 3.15187 2.94076 3.00576 3.14569 3.13286 3.16126 3.11010 3.21148 0.89526 -1.15787 3.04009 -1.25829 1.04619 2.92596 -1.05275 0.84369 -3.13501 1.74848 -0.26127 -2.33362 -0.31846 1.63539 -2.63263 -0.17251 -2.10165 1.83020 -0.09894 0.57759 2.62238 2.58480 -1.65360 -0.11107 1.81108 -2.14244 -0.22029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000441 0.000154 0.000928 0.000315 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.373727e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4225 1.4327 1.4129 1.4488 1.7133 1.4404 0.9661 0.9858 1.0557 0.9734 0.9673 0.9742 0.971 1.0337 1.0282 1.0337 1.5219 1.5166 1.5149 0.9672 0.9668 0.9669 -DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.7157 108.75 112.1694 108.6366 110.5744 108.9168 119.3001 118.0315 112.9069 111.1934 108.5923 105.6306 108.5725 109.0867 105.2832 109.8066 111.2581 105.2899 111.2547 100.2611 105.6479 112.055 100.3735 105.5347 110.7465 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 3 5 13 11 13 3 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 10 8 4 1 1 10 8 4 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 166.7831 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002 174.9421 180.5865 168.4944 172.2187 180.2284 179.5005 181.1295 178.1926 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 51.2993 -66.3362 174.1893 -72.0936 59.943 167.6465 -60.3169 48.3412 -179.6222 100.1811 -14.9654 -133.6984 -18.2374 93.71 -150.829 -9.8984 -120.4317 104.85 -5.6833 33.0965 150.2525 148.1004 -94.7436 -6.3561 103.776 -122.7444 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0190088220 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:.3115,-.225,-.6874;-.4301,-1.2318,-.067;-.5946,.7734,-1.1576;1.1906,.347,.2245;1.0891,-.7255,-1.8199;-1.9426,1.3599,-.3582;2.307,-1.3425,-1.6107;2.9474,-1.1761,1.4087;-1.8364,4.1257,1.3308;-2.6678,-1.1325,1.1379;3.2556,-1.8063,-1.4282;3.9373,-1.2648,-1.8547;-2.7849,1.5776,.1064;-2.6234,2.3703,.7575;3.4357,-1.7867,-.4051;-3.0486,.7331,.6499;-2.4544,3.4856,1.7038;-3.2929,3.9598,1.7621;3.6273,-1.7643,1.0571;4.4602,-1.3159,1.2476;-3.3694,-.5128,1.374;-3.2492,-.3568,2.3188;.5651,-1.2331,-2.4511; 0.000000 1.395923 0.000000 1.427861 2.288563 0.000000 1.389840 2.281333 2.297624 0.000000 1.462087 2.374179 2.349456 2.310889 0.000000 2.775041 3.014887 1.673360 3.343992 3.959317 0.000000 2.466437 3.144303 3.619556 2.732895 1.381193 5.189423 0.000000 3.499487 3.686220 4.788764 2.609306 3.752364 5.784889 3.091070 0.000000 5.254942 5.712667 4.355707 4.966344 6.482200 3.242471 7.464605 7.141355 0.000000 3.609930 2.543468 3.633215 4.232111 4.798792 2.996048 5.687491 5.621915 5.326980 0.000000 3.423059 3.970785 4.642409 3.410664 2.452622 6.179863 1.071597 2.922414 8.290281 6.490462 0.000000 3.948500 4.719212 5.017817 3.803379 2.899073 6.610737 1.650322 3.411396 8.517082 7.252655 0.969402 0.000000 3.669658 3.669850 2.653613 4.163223 4.901202 0.986228 6.115682 6.491321 2.981900 2.902091 7.091724 7.557288 0.000000 4.175702 4.297204 3.214639 4.350172 5.478062 1.652061 6.610698 6.635817 2.007277 3.523695 7.535495 7.942318 1.038550 0.000000 3.504283 3.920048 4.833668 3.160709 2.938516 6.231365 1.710290 1.975148 8.109580 6.329484 1.039103 1.620299 7.090559 7.439454 0.000000 3.741187 3.351401 3.048105 4.277975 5.034653 1.622449 6.172575 6.338236 3.666396 1.965655 7.107071 7.685576 1.038261 1.694948 7.036320 0.000000 5.209196 5.430251 4.359178 5.032342 6.534926 3.005380 7.547589 7.141221 0.964724 4.657514 8.391491 8.722547 2.510282 1.472323 8.181571 3.006637 0.000000 6.041812 6.204382 5.094969 5.959676 7.347373 3.616418 8.417121 8.089679 1.528038 5.168327 9.290234 9.625677 2.945255 1.995947 9.110087 3.421692 0.965082 0.000000 4.050696 4.243818 5.400934 3.329992 3.974834 6.541258 3.006451 0.965399 8.038612 6.327320 2.513382 2.970571 7.293048 7.500420 1.474872 7.139462 8.060208 9.008443 0.000000 4.705994 5.064592 5.975063 3.808207 4.595920 7.122800 3.578666 1.527787 8.322565 7.131235 2.975147 3.146434 7.884519 8.000338 2.000595 7.806318 8.430544 9.391935 0.964862 0.000000 4.228600 3.351604 3.970256 4.780620 5.488538 2.922867 6.466690 6.351640 4.885398 0.965412 7.308658 8.023603 2.513558 3.041197 7.148304 1.476327 4.114967 4.490016 7.114885 7.871730 0.000000 4.661819 3.795388 4.517677 4.959111 6.007046 3.438057 6.876261 6.316396 4.802520 1.527781 7.645467 8.359893 2.975207 3.204084 7.358814 2.003338 3.971603 4.352520 7.131582 7.842318 0.965102 0.000000 2.047225 2.583423 2.653995 3.169668 0.964670 4.170354 1.937104 4.536148 6.984677 4.831419 2.934902 3.424708 5.065788 5.783220 3.568394 5.151759 6.974632 7.720127 4.686928 5.372042 5.534446 6.169905 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:.5706,-.294,-.4859;.2917,-1.1576,.5747;-.5708,-.254,-1.3429;.8258,.9839,-.0026;1.7291,-.7278,-1.2653;-2.176,-.2057,-.8724;3.0082,-.4353,-.8342;2.7762,1.3235,1.6971;-3.8159,2.5884,-.7407;-1.9206,-1.7661,1.6724;3.992,-.1869,-.4894;4.402,.3891,-1.1527;-3.0987,-.2988,-.537;-3.4964,.6438,-.3587;3.9001,.3625,.3877;-3.0358,-.8215,.358;-4.112,1.9517,-.079;-5.0631,1.8731,-.223;3.716,1.1085,1.6467;4.1574,1.9622,1.5613;-2.8675,-1.5893,1.6076;-3.0581,-1.0063,2.3526;1.678,-1.6483,-1.5493; 1.3169770 0.3516032 0.3467966 -24.65431 -24.64472 -24.64342 -19.18677 -19.18454 -19.15955 -19.15914 -19.15873 -19.13538 -6.85787 -1.20732 -1.16423 -1.15878 -1.09028 -1.08997 -1.05017 -1.04695 -1.04281 -1.02050 -0.59989 -0.58627 -0.58545 -0.58149 -0.57472 -0.55824 -0.55787 -0.55760 -0.53564 -0.50981 -0.50324 -0.45608 -0.44706 -0.43030 -0.42698 -0.42293 -0.42026 -0.41403 -0.40460 -0.39764 -0.38992 -0.37451 -0.36767 -0.35885 -0.35371 -0.35127 -0.33635 -0.00964 0.00736 0.02176 0.02492 0.05352 0.06139 0.07291 0.09156 0.10687 0.11253 0.12117 0.12777 0.13015 0.13752 0.13973 0.14073 0.15209 0.16000 0.16407 0.16765 0.17356 0.17850 0.18339 0.18880 0.19960 0.21079 0.21217 0.21603 0.21960 0.22303 0.23289 0.23749 0.24956 0.25143 0.26573 0.26715 0.27971 0.28807 0.29401 0.30328 0.30535 0.30974 0.32092 0.33101 0.33478 0.34485 0.35251 0.36364 0.37058 0.37822 0.41256 0.41870 0.42829 0.44914 0.46485 0.47678 0.48523 0.49277 0.49613 0.50287 0.50821 0.51635 0.52747 0.53107 0.54718 0.55510 0.58306 0.59311 0.60036 0.61891 0.63040 0.65137 0.67826 0.74875 0.89238 0.90974 0.91377 0.91813 0.92291 0.94153 0.95127 0.96170 0.97517 0.98791 0.99722 1.00190 1.01518 1.01988 1.03076 1.06314 1.06847 1.09050 1.09942 1.14724 1.15952 1.18000 1.19915 1.23746 1.25890 1.26586 1.27922 1.29060 1.31387 1.32967 1.33826 1.34107 1.36238 1.37044 1.38085 1.39196 1.40833 1.41769 1.42729 1.43734 1.44287 1.44935 1.46415 1.46696 1.49035 1.50445 1.51283 1.55515 1.57309 1.58315 1.61407 1.62318 1.63399 1.64414 1.66535 1.69939 1.74311 1.75542 1.81307 1.82793 1.86484 1.86637 1.90670 1.94099 1.96091 1.96312 1.97871 1.98956 2.01402 2.02331 2.03153 2.05400 2.06425 2.10834 2.12972 2.23377 2.25808 2.29575 2.32262 2.33727 2.34727 2.39099 2.45272 2.55821 2.57064 2.58164 2.58951 2.60594 2.61876 2.65088 2.66554 2.71914 2.76265 2.77096 2.81641 2.81848 3.08826 3.10048 3.10593 3.14266 3.16096 3.16387 3.18212 3.19335 3.25669 3.26245 3.26738 3.28239 3.28353 3.28912 3.29725 3.30247 3.48226 3.49974 3.51910 3.63241 3.64146 3.69718 3.77157 3.78878 3.79726 3.80930 3.81805 3.82230 3.83299 3.85261 3.85929 3.86238 3.86918 3.87682 3.88431 3.91136 3.91434 3.97101 3.99280 4.09635 4.23614 4.26146 4.38203 4.64844 4.66175 4.93317 4.94125 4.95772 5.00611 5.08795 5.11178 5.26668 5.32171 5.36318 5.38471 5.52165 5.57907 5.58043 5.58396 5.67755 5.72724 5.80142 5.85674 6.29102 6.29600 6.34924 6.39732 6.43376 6.44883 6.52444 6.56917 6.65150 14.55841 49.83469 49.84246 49.86233 49.88490 49.89484 49.93226 66.82529 66.83299 66.83653 1-A. -1.1341 5.6856 0.3730 5.8096 29.1320 -44.3214 -50.2312 -3.0617 -6.3676 0.2203 50.9389 -22.5146 -28.4243 -3.0617 -6.3676 0.2203 -41.1463 36.8081 19.2636 6.0875 158.5083 -37.2310 -10.3375 2.0762 -11.1037 42.5295 -985.8991 -375.8639 -390.1258 -108.0329 -45.8926 -62.2900 11.9130 -88.9627 -7.5921 -283.6630 -423.3510 -113.0073 -33.9812 93.3700 16.4489 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:.1837,-.1849,-.9384;-.6224,-1.285,-.5341;-.6919,.8498,-1.4025;.8939,.2948,.1848;1.1309,-.5517,-1.9715;-1.9978,1.3497,-.4126;2.2529,-1.375,-1.5998;2.1264,-.7964,1.1477;-1.9118,4.2196,1.1797;-1.7383,-1.1251,.9573;3.055,-1.9585,-1.2381;3.8831,-1.6064,-1.6029;-2.719,1.4345,.2542;-2.5546,2.2758,.8221;3.0609,-1.8195,-.2138;-2.6424,.5913,.8471;-2.3309,3.5093,1.6851;-3.17,3.8773,1.9948;2.7854,-1.5064,1.2443;3.5468,-1.0981,1.6781;-2.4203,-.7394,1.5362;-1.9913,-.6137,2.3936;.7042,-.8837,-2.7722; 0.000000 1.422519 0.000000 1.432701 2.305760 0.000000 1.412852 2.304729 2.311386 0.000000 1.448814 2.382859 2.368672 2.328613 0.000000 2.718517 2.974621 1.713254 3.135548 3.979246 0.000000 2.476991 3.067769 3.696025 2.796406 1.440445 5.186714 0.000000 2.915503 3.259334 4.142072 1.907091 3.283349 4.904047 2.810587 0.000000 5.317612 5.907665 4.417186 4.926065 6.477159 3.283114 7.508002 6.439654 0.000000 2.858550 1.869427 3.250142 3.088839 4.139853 2.840477 4.746608 3.883343 5.352105 0.000000 3.388215 3.804278 4.685388 3.431097 2.493793 6.095616 1.055744 2.811562 8.287593 5.337577 0.000000 4.018477 4.641734 5.196528 3.968093 2.970351 6.688840 1.646588 3.362699 8.675597 6.195675 0.971049 0.000000 3.531316 3.523207 2.682463 3.789016 4.870358 0.985840 6.004186 5.408645 3.043765 2.829764 6.861369 7.502241 0.000000 4.080740 4.272234 3.232939 4.027740 5.420494 1.640731 6.504293 5.608629 2.078316 3.500073 7.324023 7.899115 1.028201 0.000000 3.387529 3.735659 4.756218 3.053661 2.901986 5.972750 1.664712 1.942578 7.946081 4.988589 1.033721 1.628171 6.649406 7.026966 0.000000 3.431804 3.083597 2.988672 3.609989 4.846528 1.605498 5.815289 4.975738 3.716068 1.943028 6.581033 7.308552 1.033691 1.687007 6.282135 0.000000 5.181940 5.552359 4.392299 4.794059 6.468858 3.028971 7.460404 6.220573 0.967301 4.728400 8.212764 8.694508 2.549976 1.521912 7.814902 3.051855 0.000000 6.029304 6.287715 5.181574 5.711914 7.337964 3.682167 8.361576 7.114332 1.537717 5.305681 9.124657 9.631242 3.033206 2.078203 8.726720 3.520475 0.967200 0.000000 3.644083 3.850277 4.964737 2.818546 3.740323 5.812147 2.896482 0.973402 7.406369 4.548768 2.537656 3.053139 6.318768 6.557302 1.516622 5.832547 7.178214 8.063097 0.000000 4.357879 4.723504 5.590318 3.347851 4.410795 6.411375 3.534927 1.545931 7.636962 5.334135 3.080088 3.337149 6.906664 7.024490 2.082313 6.469261 7.468292 8.364851 0.966808 0.000000 3.634792 2.795733 3.761497 3.725502 4.994999 2.888013 5.663649 4.563625 4.997700 0.974206 6.257932 7.094974 2.541394 3.101501 5.854289 1.514863 4.252158 4.699604 5.269926 5.979560 0.000000 4.002003 3.300812 4.270848 3.745361 5.367044 3.424810 5.876983 4.305899 4.984008 1.545477 6.360982 7.173933 3.049848 3.337064 5.811772 2.065762 4.197113 4.660209 4.993358 5.605067 0.966887 0.000000 2.030280 2.632554 2.613434 3.188834 0.966100 4.225715 2.003601 4.170847 6.964496 4.464627 3.005792 3.463399 5.123608 5.789717 3.602089 5.145370 6.955352 7.771799 4.566327 5.285072 5.324078 5.832962 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:.5633,-.772,.0424;.431,-.3505,1.3945;-.5757,-1.5809,-.2756;.5544,.3682,-.7918;1.7901,-1.5092,-.1829;-2.147,-.9818,.0517;3.0305,-.7769,-.1777;1.8717,1.7398,-.6496;-4.1005,.0578,-2.3737;-.9367,.8304,1.8735;3.8887,-.162,-.1808;4.443,-.4078,-.9392;-2.9409,-.5013,.3845;-3.4311,-.0709,-.4103;3.541,.8007,-.3253;-2.5717,.2353,1.0087;-4.1717,.5858,-1.5663;-5.1197,.6482,-1.3852;2.7586,2.093,-.4592;3.0148,2.5926,-1.2463;-1.8432,1.1808,1.9415;-1.8056,2.071,1.566;1.8536,-2.3077,.3572; 1.2791984 0.4182920 0.4029602 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= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.63D-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= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 1 -4.46189164e-01 2.23688643e+00 1.46748396e-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 0.003989858 -0.002530771 -0.006469005 -0.006803312 -0.006698178 0.003941028 -0.004970148 0.006213436 -0.002330220 0.006439925 0.004210017 0.006060265 0.000811455 -0.000805688 -0.001569784 0.000103853 -0.000401403 -0.000029147 -0.000999639 0.000826901 0.000933989 -0.003363505 0.001692203 0.000890274 0.002732802 0.001894544 -0.000722436 0.002809008 -0.002838374 -0.001632201 0.001743313 -0.000381690 -0.000207442 0.000962931 -0.000317465 -0.000655205 -0.000024254 -0.000418746 -0.000415589 -0.000755970 -0.002128206 -0.001817055 -0.000489598 -0.000573780 -0.002293101 0.000665271 0.002243623 -0.000901294 0.000521826 -0.000066737 0.001471516 -0.002683543 0.001076521 0.001051293 -0.000039341 -0.001509460 0.000758405 0.003118857 0.000674178 0.001233195 -0.001722599 -0.000849266 -0.000038605 -0.000629928 0.000607163 0.002853732 -0.001417261 0.000081177 -0.000112615 0.006803312 0.002564590 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.016727308886 -784.016727808377 -0.000000499491 -784.016727811293 -0.000000002916 -784.016727812884 -0.000000001591 -784.016727813050 -0.000000000165 -784.016727813 5 7.814064071561e+02 -3.181969566161e+03 9.486319372852e+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) PT24537.100S Wed Jun 28 19:42:10 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 1.037915 -0.433679 -0.482394 -0.463000 -0.856433 0.392114 0.607451 0.339741 0.342879 0.345837 -0.652085 0.363549 -0.681692 0.568117 0.552824 0.535611 -0.637510 0.346936 -0.613251 0.333559 -0.607179 0.330424 0.330267 1.00000 -24.65918 -24.65572 -24.65313 -19.19720 -19.19344 -19.15696 -19.15248 -19.15107 -19.13903 -6.86897 -1.21110 -1.16914 -1.16525 -1.09829 -1.09637 -1.04368 -1.03937 -1.03673 -1.02439 -0.60154 -0.59681 -0.59054 -0.58210 -0.58120 -0.55777 -0.55583 -0.55371 -0.53873 -0.51233 -0.50788 -0.45672 -0.44755 -0.43623 -0.42667 -0.42565 -0.42178 -0.41425 -0.40753 -0.40316 -0.39774 -0.38265 -0.37489 -0.35631 -0.35022 -0.34743 -0.34028 -0.00952 0.00977 0.02092 0.02834 0.05173 0.06699 0.07648 0.09346 0.11138 0.11581 0.12073 0.12560 0.13089 0.14298 0.14469 0.14853 0.15217 0.15811 0.16345 0.16866 0.17043 0.18263 0.18572 0.19016 0.20413 0.21268 0.21593 0.21759 0.22002 0.22925 0.23851 0.24394 0.25266 0.25700 0.26215 0.27090 0.27366 0.27720 0.29186 0.29975 0.30114 0.31036 0.31330 0.33263 0.33618 0.34256 0.35281 0.36582 0.38332 0.38794 0.42256 0.44244 0.45684 0.45927 0.47759 0.48502 0.49005 0.49456 0.49741 0.50434 0.51040 0.52144 0.52530 0.53545 0.54547 0.55329 0.57565 0.59018 0.61594 0.62648 0.63319 0.65160 0.66856 0.74938 0.89840 0.91172 0.92278 0.92543 0.93000 0.94038 0.96330 0.97483 0.98293 0.98867 1.00408 1.01112 1.03096 1.04184 1.05387 1.06420 1.06836 1.07622 1.10288 1.16270 1.17115 1.17868 1.19643 1.24582 1.25259 1.26344 1.27210 1.28699 1.29535 1.32041 1.33992 1.35424 1.36153 1.36634 1.37165 1.38565 1.39798 1.41548 1.43242 1.43336 1.43975 1.44422 1.44812 1.47157 1.48275 1.49819 1.52169 1.54118 1.57392 1.57864 1.59625 1.61041 1.63172 1.64739 1.68467 1.70519 1.76343 1.76611 1.80395 1.82180 1.83584 1.86199 1.91094 1.93542 1.96123 1.97476 1.98173 2.00034 2.01595 2.04940 2.05219 2.10410 2.13140 2.17653 2.18376 2.22783 2.24283 2.26346 2.29457 2.36501 2.38628 2.40290 2.44257 2.56066 2.56551 2.57740 2.61133 2.63465 2.64198 2.67152 2.69692 2.70167 2.75443 2.76328 2.78423 2.82376 3.08929 3.10305 3.11256 3.11898 3.13008 3.15622 3.18221 3.18611 3.21888 3.24728 3.25295 3.28028 3.28339 3.29107 3.31205 3.32291 3.48752 3.49235 3.51981 3.65140 3.65878 3.68519 3.76597 3.78800 3.80287 3.81037 3.81286 3.82123 3.82760 3.84580 3.85109 3.85310 3.86084 3.87317 3.88442 3.90704 3.91245 3.94813 3.95820 4.08240 4.20966 4.22263 4.35869 4.63832 4.64776 4.94415 4.94597 4.95945 5.01084 5.08808 5.10530 5.26379 5.33060 5.35242 5.37271 5.51723 5.57878 5.59745 5.60168 5.64654 5.67637 5.74829 5.76773 6.28601 6.31429 6.36389 6.41223 6.44253 6.49360 6.57014 6.58668 6.64226 14.52684 49.82986 49.83585 49.86608 49.87919 49.89335 49.92747 66.82149 66.82921 66.83920 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.996570 -0.447222 -0.456907 -0.452844 -0.790972 0.376266 0.570875 0.339700 0.343321 0.336987 -0.590810 0.369291 -0.633837 0.569034 0.525889 0.526675 -0.653487 0.348725 -0.640095 0.336147 -0.627386 0.323718 0.330362 1.00000 -9.28190371e-02 8.31016989e-01 -2.51851274e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2359 2.1122 -6.4014 6.7450 24.7464 -47.7345 -54.5896 -3.8616 0.9254 -3.9266 50.6056 -21.8753 -28.7303 -3.8616 0.9254 -3.9266 -65.6863 12.9674 -41.4818 23.5666 8.3043 -141.2227 -9.2974 4.1960 -1.5869 -26.8585 -488.8358 -413.5964 -394.3002 -76.6089 119.1216 -16.5246 -40.7050 91.6340 -16.4372 -382.7790 -259.0971 -132.7743 -28.9376 -54.2012 41.1107 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0167278 8.649E-9 2.059E-4 14.5375484,-3.8076759,-10.7298724,-25.2749052,-11.7484908,11.750585 C01 [X(B1F3H13O6)] 1.5624524 1.9496805 0.8942032 0.000508070 -0.000234645 -0.000590064 -0.000073469 -0.000343301 0.000189476 -0.000126238 0.000309518 -0.000063086 -0.000000179 0.000226825 0.000223817 0.000102525 0.000080280 0.000330652 0.000018652 0.000257764 0.000016103 -0.000253592 -0.000007145 0.000017511 -0.000153926 -0.000051623 -0.000079722 -0.000072646 0.000009896 -0.000002516 -0.000029729 0.000061383 -0.000058506 0.000536335 -0.000152556 -0.000126889 -0.000081268 -0.000013065 0.000076842 -0.000077054 -0.000506968 0.000363583 -0.000118843 0.000275689 -0.000404976 -0.000447280 0.000325515 -0.000018912 0.000175920 -0.000052667 0.000043674 0.000201917 -0.000091766 0.000144414 -0.000022307 0.000020061 -0.000007996 0.000170420 0.000079860 -0.000006337 0.000118690 -0.000120930 -0.000002032 -0.000140147 0.000066237 0.000097719 0.000009956 -0.000023896 -0.000079654 -0.000245806 -0.000114465 -0.000063100 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:.1836,-.1849,-.9384;-.6224,-1.285,-.5341;-.6919,.8498,-1.4025;.8939,.2948,.1848;1.1309,-.5517,-1.9715;-1.9978,1.3497,-.4126;2.2529,-1.375,-1.5998;2.1264,-.7964,1.1477;-1.9118,4.2196,1.1797;-1.7383,-1.1251,.9573;3.055,-1.9585,-1.2381;3.8831,-1.6064,-1.6029;-2.719,1.4345,.2542;-2.5546,2.2758,.8221;3.0609,-1.8195,-.2138;-2.6424,.5913,.8471;-2.3309,3.5092,1.6851;-3.17,3.8773,1.9948;2.7853,-1.5064,1.2443;3.5468,-1.0981,1.6781;-2.4203,-.7394,1.5362;-1.9913,-.6137,2.3936;.7042,-.8837,-2.7722; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF107 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:.1837,-.1849,-.9384;-.6224,-1.285,-.5341;-.6919,.8498,-1.4025;.8939,.2948,.1848;1.1309,-.5517,-1.9715;-1.9978,1.3497,-.4126;2.2529,-1.375,-1.5998;2.1264,-.7964,1.1477;-1.9118,4.2196,1.1797;-1.7383,-1.1251,.9573;3.055,-1.9585,-1.2381;3.8831,-1.6064,-1.6029;-2.719,1.4345,.2542;-2.5546,2.2758,.8221;3.0609,-1.8195,-.2138;-2.6424,.5913,.8471;-2.3309,3.5093,1.6851;-3.17,3.8773,1.9948;2.7854,-1.5064,1.2443;3.5468,-1.0981,1.6781;-2.4203,-.7394,1.5362;-1.9913,-.6137,2.3936;.7042,-.8837,-2.7722; Optimization basicity/ CONF107 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/CONF107/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4225 1.4327 1.4129 1.4488 1.7133 1.4404 0.9661 0.9858 1.0557 0.9734 0.9673 0.9742 0.971 1.0337 1.0282 1.0337 1.5219 1.5166 1.5149 0.9672 0.9668 0.9669 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.7157 108.75 112.1694 108.6366 110.5744 108.9168 119.3001 118.0315 112.9069 111.1934 108.5923 105.6306 108.5725 109.0867 105.2832 109.8066 111.2581 105.2899 111.2547 100.2611 105.6479 112.055 100.3735 105.5347 110.7465 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 10 8 4 1 1 10 8 4 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 166.7831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.9421 180.5865 168.4944 172.2187 180.2284 179.5005 181.1295 178.1926 184.0044 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 51.2993 -66.3362 174.1893 -72.0936 59.943 167.6465 -60.3169 48.3412 -179.6222 100.1811 -14.9654 -133.6984 -18.2374 93.71 -150.829 -9.8984 -120.4317 104.85 -5.6833 33.0965 150.2525 148.1004 -94.7436 -6.3561 103.776 -122.7444 -12.6123 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00741 -0.00440 -0.00057 0.00055 0.00110 0.00230 0.00408 0.00479 0.00885 0.00904 0.01154 0.01285 0.01404 0.01561 0.01607 0.02067 0.02146 0.02343 0.02361 0.02652 0.02831 0.02928 0.03238 0.03363 0.03533 0.03748 0.04154 0.04351 0.04393 0.04799 0.05247 0.06893 0.07216 0.07418 0.07808 0.07998 0.08328 0.08570 0.08842 0.09504 0.09815 0.13731 0.15690 0.18347 0.24599 0.25612 0.28199 0.30446 0.34275 0.34520 0.35783 0.38448 0.43819 0.48009 0.48742 0.50788 0.51976 0.52113 0.52157 0.52192 0.52320 0.67099 0.74262 Angle between quadratic step and forces= 74.61 degrees. 1 2 3 0.05409371 0.00113114 0.00000064 0.00064045 0.00001656 0.00001655 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 2.68817 2.70741 2.66990 2.73786 3.23758 2.72205 1.82567 1.86297 1.99507 1.83946 1.82793 1.84098 1.83502 1.95345 1.94302 1.95339 2.87600 2.86600 2.86268 1.82774 1.82700 1.82715 1.87999 1.89804 1.95773 1.89607 1.92989 1.90096 2.08218 2.06004 1.97060 1.94069 1.89529 1.84360 1.89495 1.90392 1.83754 1.91649 1.94182 1.83766 1.94176 1.74989 1.84390 1.95573 1.75185 1.84193 1.93289 2.91091 3.05332 3.15183 2.94078 3.00578 3.14558 3.13287 3.16131 3.11005 3.21148 0.89534 -1.15779 3.04018 -1.25827 1.04620 2.92598 -1.05273 0.84371 -3.13500 1.74849 -0.26119 -2.33348 -0.31830 1.63555 -2.63246 -0.17276 -2.10193 1.82998 -0.09919 0.57764 2.62240 2.58484 -1.65359 -0.11094 1.81123 -2.14229 -0.22013 0.00035 0.00039 0.00026 -0.00032 0.00008 -0.00012 0.00019 0.00007 0.00005 0.00007 -0.00002 -0.00001 -0.00011 -0.00003 0.00003 -0.00008 0.00004 -0.00009 -0.00016 0.00002 0.00003 -0.00009 0.00018 -0.00005 -0.00013 -0.00029 0.00010 0.00018 0.00001 -0.00004 -0.00008 0.00007 0.00004 -0.00030 0.00013 -0.00031 0.00017 0.00021 -0.00002 -0.00007 -0.00004 -0.00007 0.00013 -0.00003 -0.00017 0.00001 0.00002 -0.00006 -0.00015 -0.00032 0.00037 0.00016 -0.00005 0.00013 0.00032 -0.00016 0.00044 -0.00008 0.00004 -0.00006 0.00009 0.00008 -0.00012 -0.00014 0.00007 0.00006 -0.00007 -0.00029 0.00009 0.00004 0.00013 0.00009 0.00007 -0.00010 0.00011 -0.00007 0.00002 0.00001 0.00003 0.00001 -0.00006 -0.00006 -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 0.00155 0.00180 0.00198 -0.00289 0.00771 0.01014 0.00026 0.00005 -0.00341 0.00037 0.00016 0.00023 -0.00027 0.00537 0.00003 0.00159 0.00256 -0.02171 -0.00834 0.00029 0.00012 -0.00008 0.00059 -0.00030 -0.00043 -0.00562 0.00381 0.00166 -0.01257 -0.00013 0.00072 0.00749 -0.00008 -0.00081 0.00112 -0.00529 0.00247 -0.00039 -0.00070 -0.00108 -0.00579 -0.00285 0.00247 -0.00283 -0.00391 -0.00068 0.00103 -0.00007 -0.01437 -0.01203 0.02400 0.00654 -0.01054 -0.00120 0.00663 -0.00841 0.00622 0.00943 0.01248 0.01165 -0.03295 -0.02073 -0.03604 -0.02382 -0.03248 -0.02026 -0.01543 -0.01220 0.04291 0.04108 0.03565 0.03383 -0.01475 -0.01978 -0.00862 -0.01365 0.04071 0.03843 0.03580 0.03352 0.00622 0.00523 0.00886 0.00787 0.00155 0.00180 0.00198 -0.00289 0.00771 0.01014 0.00026 0.00005 -0.00341 0.00037 0.00016 0.00023 -0.00027 0.00537 0.00003 0.00159 0.00256 -0.02171 -0.00834 0.00029 0.00012 -0.00008 0.00059 -0.00030 -0.00043 -0.00562 0.00381 0.00166 -0.01257 -0.00012 0.00077 0.00745 -0.00009 -0.00081 0.00113 -0.00529 0.00243 -0.00040 -0.00072 -0.00111 -0.00580 -0.00284 0.00248 -0.00283 -0.00391 -0.00068 0.00103 -0.00007 -0.01436 -0.01204 0.02400 0.00654 -0.01054 -0.00117 0.00663 -0.00841 0.00622 0.00943 0.01247 0.01166 -0.03298 -0.02070 -0.03607 -0.02380 -0.03251 -0.02023 -0.01544 -0.01220 0.04287 0.04103 0.03570 0.03386 -0.01475 -0.01978 -0.00862 -0.01364 0.04068 0.03842 0.03581 0.03355 0.00621 0.00522 0.00887 0.00788 2.68972 2.70921 2.67188 2.73497 3.24529 2.73219 1.82592 1.86302 1.99166 1.83983 1.82810 1.84122 1.83475 1.95882 1.94305 1.95498 2.87856 2.84429 2.85433 1.82803 1.82712 1.82708 1.88058 1.89775 1.95729 1.89044 1.93370 1.90262 2.06961 2.05992 1.97137 1.94814 1.89521 1.84279 1.89608 1.89863 1.83997 1.91608 1.94110 1.83655 1.93596 1.74704 1.84638 1.95290 1.74794 1.84125 1.93392 2.91084 3.03895 3.13979 2.96478 3.01233 3.13504 3.13171 3.16793 3.10164 3.21770 0.90477 -1.14532 3.05183 -1.29125 1.02550 2.88991 -1.07652 0.81121 3.12795 1.73305 -0.27339 -2.29061 -0.27727 1.67125 -2.59860 -0.18751 -2.12171 1.82136 -0.11284 0.61832 2.66082 2.62065 -1.62004 -0.10473 1.81645 -2.13342 -0.21225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000441 0.000154 0.199869 0.054034 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.308343e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 667.9233043192 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) -0.0205578133 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.422519 0.000000 1.432701 2.305760 0.000000 1.412852 2.304729 2.311386 0.000000 1.448814 2.382859 2.368672 2.328613 0.000000 2.718517 2.974621 1.713254 3.135548 3.979246 0.000000 2.476991 3.067769 3.696025 2.796406 1.440445 5.186714 0.000000 2.915503 3.259334 4.142072 1.907091 3.283349 4.904047 2.810587 0.000000 5.317612 5.907665 4.417186 4.926065 6.477159 3.283114 7.508002 6.439654 0.000000 2.858550 1.869427 3.250142 3.088839 4.139853 2.840477 4.746608 3.883343 5.352105 0.000000 3.388215 3.804278 4.685388 3.431097 2.493793 6.095616 1.055744 2.811562 8.287593 5.337577 0.000000 4.018477 4.641734 5.196528 3.968093 2.970351 6.688840 1.646588 3.362699 8.675597 6.195675 0.971049 0.000000 3.531316 3.523207 2.682463 3.789016 4.870358 0.985840 6.004186 5.408645 3.043765 2.829764 6.861369 7.502241 0.000000 4.080740 4.272234 3.232939 4.027740 5.420494 1.640731 6.504293 5.608629 2.078316 3.500073 7.324023 7.899115 1.028201 0.000000 3.387529 3.735659 4.756218 3.053661 2.901986 5.972750 1.664712 1.942578 7.946081 4.988589 1.033721 1.628171 6.649406 7.026966 0.000000 3.431804 3.083597 2.988672 3.609989 4.846528 1.605498 5.815289 4.975738 3.716068 1.943028 6.581033 7.308552 1.033691 1.687007 6.282135 0.000000 5.181940 5.552359 4.392299 4.794059 6.468858 3.028971 7.460404 6.220573 0.967301 4.728400 8.212764 8.694508 2.549976 1.521912 7.814902 3.051855 0.000000 6.029304 6.287715 5.181574 5.711914 7.337964 3.682167 8.361576 7.114332 1.537717 5.305681 9.124657 9.631242 3.033206 2.078203 8.726720 3.520475 0.967200 0.000000 3.644083 3.850277 4.964737 2.818546 3.740323 5.812147 2.896482 0.973402 7.406369 4.548768 2.537656 3.053139 6.318768 6.557302 1.516622 5.832547 7.178214 8.063097 0.000000 4.357879 4.723504 5.590318 3.347851 4.410795 6.411375 3.534927 1.545931 7.636962 5.334135 3.080088 3.337149 6.906664 7.024490 2.082313 6.469261 7.468292 8.364851 0.966808 0.000000 3.634792 2.795733 3.761497 3.725502 4.994999 2.888013 5.663649 4.563625 4.997700 0.974206 6.257932 7.094974 2.541394 3.101501 5.854289 1.514863 4.252158 4.699604 5.269926 5.979560 0.000000 4.002003 3.300812 4.270848 3.745361 5.367044 3.424810 5.876983 4.305899 4.984008 1.545477 6.360982 7.173933 3.049848 3.337064 5.811772 2.065762 4.197113 4.660209 4.993358 5.605067 0.966887 0.000000 2.030280 2.632554 2.613434 3.188834 0.966100 4.225715 2.003601 4.170847 6.964496 4.464627 3.005792 3.463399 5.123608 5.789717 3.602089 5.145370 6.955352 7.771799 4.566327 5.285072 5.324078 5.832962 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:.5633,-.772,.0424;.431,-.3505,1.3945;-.5757,-1.5809,-.2756;.5544,.3682,-.7918;1.7901,-1.5092,-.1829;-2.147,-.9818,.0517;3.0305,-.7769,-.1777;1.8717,1.7398,-.6496;-4.1005,.0578,-2.3737;-.9367,.8304,1.8735;3.8887,-.162,-.1808;4.443,-.4078,-.9392;-2.9409,-.5013,.3845;-3.4311,-.0709,-.4103;3.541,.8007,-.3253;-2.5717,.2353,1.0087;-4.1717,.5858,-1.5663;-5.1197,.6482,-1.3852;2.7586,2.093,-.4592;3.0148,2.5926,-1.2463;-1.8432,1.1808,1.9415;-1.8056,2.071,1.566;1.8536,-2.3077,.3572; 1.2791984 0.4182920 0.4029602 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= 2.63D-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= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016727813049 -784.016727813 1 7.814064104128e+02 -3.181969584633e+03 9.486319525005e+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= 2.85D+01 9.71D-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= 1.81D+00 1.54D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.94D-02 1.70D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 6.20D-05 7.48D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.07D-07 3.75D-05. 45 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.23D-10 1.04D-06. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.18D-13 2.93D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.319 -0.615 79.772 1.207 0.106 73.732 76.723 -0.588 76.121 0.657 -0.310 70.848 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3012.400S Wed Jun 28 19:48:40 2023 -24.65918 -24.65572 -24.65313 -19.19720 -19.19344 -19.15696 -19.15248 -19.15107 -19.13903 -6.86896 -1.21110 -1.16914 -1.16525 -1.09829 -1.09637 -1.04368 -1.03937 -1.03673 -1.02439 -0.60154 -0.59681 -0.59054 -0.58210 -0.58120 -0.55777 -0.55583 -0.55371 -0.53873 -0.51233 -0.50788 -0.45672 -0.44755 -0.43623 -0.42667 -0.42565 -0.42178 -0.41425 -0.40753 -0.40316 -0.39775 -0.38265 -0.37489 -0.35632 -0.35022 -0.34743 -0.34028 -0.00952 0.00977 0.02092 0.02834 0.05173 0.06699 0.07648 0.09346 0.11138 0.11581 0.12073 0.12560 0.13089 0.14298 0.14469 0.14853 0.15217 0.15811 0.16345 0.16866 0.17043 0.18263 0.18572 0.19016 0.20413 0.21268 0.21593 0.21759 0.22002 0.22925 0.23851 0.24394 0.25266 0.25700 0.26215 0.27090 0.27366 0.27720 0.29186 0.29975 0.30114 0.31036 0.31330 0.33263 0.33618 0.34256 0.35281 0.36582 0.38332 0.38794 0.42256 0.44244 0.45684 0.45927 0.47759 0.48502 0.49005 0.49456 0.49741 0.50434 0.51040 0.52144 0.52530 0.53545 0.54547 0.55329 0.57565 0.59018 0.61594 0.62648 0.63319 0.65160 0.66856 0.74938 0.89840 0.91172 0.92278 0.92543 0.93000 0.94038 0.96330 0.97483 0.98293 0.98867 1.00408 1.01112 1.03096 1.04184 1.05387 1.06420 1.06836 1.07622 1.10288 1.16270 1.17115 1.17868 1.19643 1.24582 1.25259 1.26344 1.27210 1.28699 1.29535 1.32041 1.33992 1.35424 1.36153 1.36634 1.37165 1.38565 1.39798 1.41548 1.43242 1.43336 1.43975 1.44422 1.44812 1.47157 1.48275 1.49819 1.52169 1.54118 1.57392 1.57864 1.59625 1.61041 1.63172 1.64739 1.68467 1.70519 1.76343 1.76611 1.80395 1.82180 1.83584 1.86199 1.91094 1.93542 1.96123 1.97476 1.98173 2.00034 2.01595 2.04940 2.05219 2.10410 2.13140 2.17653 2.18376 2.22783 2.24283 2.26346 2.29457 2.36501 2.38628 2.40290 2.44257 2.56066 2.56551 2.57740 2.61133 2.63465 2.64198 2.67152 2.69692 2.70167 2.75443 2.76328 2.78423 2.82376 3.08929 3.10305 3.11256 3.11898 3.13008 3.15622 3.18221 3.18611 3.21888 3.24728 3.25295 3.28027 3.28340 3.29107 3.31205 3.32291 3.48752 3.49235 3.51981 3.65140 3.65878 3.68519 3.76597 3.78800 3.80287 3.81037 3.81286 3.82123 3.82760 3.84580 3.85109 3.85310 3.86084 3.87317 3.88442 3.90704 3.91245 3.94813 3.95820 4.08240 4.20966 4.22263 4.35869 4.63832 4.64776 4.94415 4.94597 4.95945 5.01084 5.08808 5.10530 5.26379 5.33060 5.35242 5.37271 5.51723 5.57878 5.59745 5.60168 5.64654 5.67637 5.74829 5.76773 6.28601 6.31429 6.36389 6.41223 6.44253 6.49360 6.57014 6.58668 6.64226 14.52684 49.82986 49.83585 49.86608 49.87919 49.89335 49.92747 66.82149 66.82921 66.83920 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.996571 -0.447222 -0.456908 -0.452845 -0.790971 0.376266 0.570874 0.339700 0.343321 0.336987 -0.590809 0.369291 -0.633836 0.569034 0.525889 0.526675 -0.653488 0.348725 -0.640095 0.336147 -0.627386 0.323718 0.330362 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.996571 -0.447222 -0.456908 -0.452845 -0.460609 0.875245 0.838138 0.038558 0.035753 0.033319 1.00000 -9.28184014e-02 8.31016431e-01 -2.51851157e+00 8.13185604e+01 -6.14958284e-01 7.97717607e+01 1.20663299e+00 1.05533755e-01 7.37315440e+01 -45.5743 -36.7183 -20.2154 -14.1051 -8.1140 -0.0012 -0.0006 0.0007 12.1019 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 -784.0167278 5.165E-9 2.059E-4 0.1704314 0.1868868 -783.829841 -783.8288968 -783.8904295 14.5375484,-3.8076702,-10.7298781,-25.2749119,-11.7484924,11.7505856 C01 [X(B1F3H13O6)] 1.5624521 1.9496793 0.8942025 2.460584 -0.1120415 -0.1661777 -0.0374957 2.2572796 0.0289823 -0.112366 0.0257269 2.2885204 -0.9562028 -0.281862 0.2542926 -0.3278744 -0.966843 0.1653057 0.2708131 0.1457834 -0.7924516 -1.1076442 0.4603007 0.0214826 0.4542458 -1.0112212 0.0814465 0.0013483 0.0893471 -0.7262349 -0.8661943 -0.0394246 -0.2976776 -0.0586022 -0.6826264 -0.1428075 -0.35762 -0.1380909 -1.0657616 -1.4119619 0.3903028 0.2349076 0.4045748 -1.0135174 -0.0070633 0.2395797 -0.0319778 -1.1670462 0.7567722 -0.1651801 -0.2475269 -0.1192973 0.4105998 0.0776444 -0.3113571 0.1229558 0.6812651 1.3908313 -0.6159552 0.3689708 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1836,-.1849,-.9384;-.6224,-1.285,-.5341;-.6919,.8498,-1.4025;.8939,.2948,.1848;1.1309,-.5517,-1.9715;-1.9978,1.3497,-.4126;2.2529,-1.375,-1.5998;2.1264,-.7964,1.1477;-1.9118,4.2196,1.1797;-1.7383,-1.1251,.9573;3.055,-1.9585,-1.2381;3.8831,-1.6064,-1.6029;-2.719,1.4345,.2542;-2.5546,2.2758,.8221;3.0609,-1.8195,-.2138;-2.6424,.5913,.8471;-2.3309,3.5092,1.6851;-3.17,3.8773,1.9948;2.7853,-1.5064,1.2443;3.5468,-1.0981,1.6781;-2.4203,-.7394,1.5362;-1.9913,-.6137,2.3936;.7042,-.8837,-2.7722; 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:.1837,-.1849,-.9384;-.6224,-1.285,-.5341;-.6919,.8498,-1.4025;.8939,.2948,.1848;1.1309,-.5517,-1.9715;-1.9978,1.3497,-.4126;2.2529,-1.375,-1.5998;2.1264,-.7964,1.1477;-1.9118,4.2196,1.1797;-1.7383,-1.1251,.9573;3.055,-1.9585,-1.2381;3.8831,-1.6064,-1.6029;-2.719,1.4345,.2542;-2.5546,2.2758,.8221;3.0609,-1.8195,-.2138;-2.6424,.5913,.8471;-2.3309,3.5093,1.6851;-3.17,3.8773,1.9948;2.7854,-1.5064,1.2443;3.5468,-1.0981,1.6781;-2.4203,-.7394,1.5362;-1.9913,-.6137,2.3936;.7042,-.8837,-2.7722; 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/ CONF107 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 46 667.9233043192 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) -0.0205578133 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.422519 0.000000 1.432701 2.305760 0.000000 1.412852 2.304729 2.311386 0.000000 1.448814 2.382859 2.368672 2.328613 0.000000 2.718517 2.974621 1.713254 3.135548 3.979246 0.000000 2.476991 3.067769 3.696025 2.796406 1.440445 5.186714 0.000000 2.915503 3.259334 4.142072 1.907091 3.283349 4.904047 2.810587 0.000000 5.317612 5.907665 4.417186 4.926065 6.477159 3.283114 7.508002 6.439654 0.000000 2.858550 1.869427 3.250142 3.088839 4.139853 2.840477 4.746608 3.883343 5.352105 0.000000 3.388215 3.804278 4.685388 3.431097 2.493793 6.095616 1.055744 2.811562 8.287593 5.337577 0.000000 4.018477 4.641734 5.196528 3.968093 2.970351 6.688840 1.646588 3.362699 8.675597 6.195675 0.971049 0.000000 3.531316 3.523207 2.682463 3.789016 4.870358 0.985840 6.004186 5.408645 3.043765 2.829764 6.861369 7.502241 0.000000 4.080740 4.272234 3.232939 4.027740 5.420494 1.640731 6.504293 5.608629 2.078316 3.500073 7.324023 7.899115 1.028201 0.000000 3.387529 3.735659 4.756218 3.053661 2.901986 5.972750 1.664712 1.942578 7.946081 4.988589 1.033721 1.628171 6.649406 7.026966 0.000000 3.431804 3.083597 2.988672 3.609989 4.846528 1.605498 5.815289 4.975738 3.716068 1.943028 6.581033 7.308552 1.033691 1.687007 6.282135 0.000000 5.181940 5.552359 4.392299 4.794059 6.468858 3.028971 7.460404 6.220573 0.967301 4.728400 8.212764 8.694508 2.549976 1.521912 7.814902 3.051855 0.000000 6.029304 6.287715 5.181574 5.711914 7.337964 3.682167 8.361576 7.114332 1.537717 5.305681 9.124657 9.631242 3.033206 2.078203 8.726720 3.520475 0.967200 0.000000 3.644083 3.850277 4.964737 2.818546 3.740323 5.812147 2.896482 0.973402 7.406369 4.548768 2.537656 3.053139 6.318768 6.557302 1.516622 5.832547 7.178214 8.063097 0.000000 4.357879 4.723504 5.590318 3.347851 4.410795 6.411375 3.534927 1.545931 7.636962 5.334135 3.080088 3.337149 6.906664 7.024490 2.082313 6.469261 7.468292 8.364851 0.966808 0.000000 3.634792 2.795733 3.761497 3.725502 4.994999 2.888013 5.663649 4.563625 4.997700 0.974206 6.257932 7.094974 2.541394 3.101501 5.854289 1.514863 4.252158 4.699604 5.269926 5.979560 0.000000 4.002003 3.300812 4.270848 3.745361 5.367044 3.424810 5.876983 4.305899 4.984008 1.545477 6.360982 7.173933 3.049848 3.337064 5.811772 2.065762 4.197113 4.660209 4.993358 5.605067 0.966887 0.000000 2.030280 2.632554 2.613434 3.188834 0.966100 4.225715 2.003601 4.170847 6.964496 4.464627 3.005792 3.463399 5.123608 5.789717 3.602089 5.145370 6.955352 7.771799 4.566327 5.285072 5.324078 5.832962 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:.5633,-.772,.0424;.431,-.3505,1.3945;-.5757,-1.5809,-.2756;.5544,.3682,-.7918;1.7901,-1.5092,-.1829;-2.147,-.9818,.0517;3.0305,-.7769,-.1777;1.8717,1.7398,-.6496;-4.1005,.0578,-2.3737;-.9367,.8304,1.8735;3.8887,-.162,-.1808;4.443,-.4078,-.9392;-2.9409,-.5013,.3845;-3.4311,-.0709,-.4103;3.541,.8007,-.3253;-2.5717,.2353,1.0087;-4.1717,.5858,-1.5663;-5.1197,.6482,-1.3852;2.7586,2.093,-.4592;3.0148,2.5926,-1.2463;-1.8432,1.1808,1.9415;-1.8056,2.071,1.566;1.8536,-2.3077,.3572; 1.2791984 0.4182920 0.4029602 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= 2.63D-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= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016727813030 -784.016727813 1 7.814064026510e+02 -3.181969575307e+03 9.486319509361e+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. PT55S Wed Jun 28 19:48:47 2023 -24.65918 -24.65572 -24.65313 -19.19720 -19.19344 -19.15696 -19.15249 -19.15107 -19.13903 -6.86897 -1.21110 -1.16914 -1.16525 -1.09829 -1.09637 -1.04368 -1.03938 -1.03673 -1.02439 -0.60154 -0.59681 -0.59054 -0.58210 -0.58120 -0.55777 -0.55583 -0.55371 -0.53873 -0.51233 -0.50788 -0.45672 -0.44755 -0.43623 -0.42667 -0.42565 -0.42178 -0.41425 -0.40753 -0.40316 -0.39774 -0.38265 -0.37489 -0.35631 -0.35022 -0.34743 -0.34028 -0.00952 0.00977 0.02092 0.02834 0.05173 0.06699 0.07648 0.09346 0.11138 0.11581 0.12073 0.12560 0.13089 0.14298 0.14469 0.14853 0.15217 0.15811 0.16345 0.16866 0.17043 0.18263 0.18572 0.19016 0.20413 0.21268 0.21593 0.21759 0.22002 0.22925 0.23851 0.24394 0.25266 0.25700 0.26215 0.27090 0.27366 0.27720 0.29186 0.29975 0.30114 0.31036 0.31330 0.33263 0.33618 0.34256 0.35281 0.36582 0.38332 0.38794 0.42256 0.44244 0.45684 0.45927 0.47759 0.48502 0.49005 0.49456 0.49741 0.50434 0.51040 0.52144 0.52530 0.53545 0.54547 0.55329 0.57565 0.59018 0.61594 0.62648 0.63319 0.65160 0.66856 0.74938 0.89840 0.91172 0.92278 0.92543 0.93000 0.94038 0.96330 0.97483 0.98293 0.98867 1.00408 1.01112 1.03096 1.04184 1.05387 1.06420 1.06836 1.07622 1.10288 1.16270 1.17115 1.17868 1.19643 1.24582 1.25259 1.26344 1.27210 1.28699 1.29535 1.32041 1.33992 1.35424 1.36153 1.36634 1.37165 1.38565 1.39798 1.41548 1.43242 1.43336 1.43975 1.44422 1.44812 1.47157 1.48275 1.49819 1.52169 1.54118 1.57392 1.57864 1.59625 1.61041 1.63172 1.64739 1.68467 1.70519 1.76343 1.76611 1.80395 1.82180 1.83584 1.86199 1.91094 1.93542 1.96123 1.97476 1.98173 2.00034 2.01595 2.04940 2.05219 2.10410 2.13140 2.17653 2.18376 2.22783 2.24283 2.26346 2.29457 2.36501 2.38628 2.40290 2.44257 2.56066 2.56551 2.57740 2.61133 2.63465 2.64198 2.67152 2.69692 2.70167 2.75443 2.76328 2.78423 2.82376 3.08929 3.10305 3.11256 3.11898 3.13008 3.15622 3.18221 3.18611 3.21888 3.24728 3.25295 3.28028 3.28339 3.29107 3.31205 3.32291 3.48752 3.49235 3.51981 3.65140 3.65878 3.68519 3.76597 3.78800 3.80287 3.81037 3.81286 3.82123 3.82760 3.84580 3.85109 3.85310 3.86084 3.87317 3.88442 3.90704 3.91245 3.94813 3.95820 4.08240 4.20966 4.22263 4.35869 4.63832 4.64776 4.94415 4.94597 4.95945 5.01084 5.08808 5.10530 5.26379 5.33060 5.35242 5.37271 5.51723 5.57878 5.59745 5.60168 5.64654 5.67637 5.74829 5.76773 6.28601 6.31429 6.36389 6.41223 6.44253 6.49360 6.57014 6.58668 6.64226 14.52684 49.82986 49.83585 49.86608 49.87919 49.89335 49.92747 66.82149 66.82921 66.83920 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.996570 -0.447222 -0.456907 -0.452844 -0.790972 0.376266 0.570875 0.339700 0.343321 0.336987 -0.590810 0.369291 -0.633837 0.569034 0.525889 0.526675 -0.653487 0.348725 -0.640095 0.336147 -0.627386 0.323718 0.330363 1.00000 -0.2359 2.1122 -6.4014 6.7450 24.7464 -47.7345 -54.5896 -3.8616 0.9253 -3.9266 50.6056 -21.8753 -28.7303 -3.8616 0.9253 -3.9266 -65.6863 12.9673 -41.4817 23.5666 8.3043 -141.2227 -9.2974 4.1960 -1.5869 -26.8585 -488.8361 -413.5963 -394.3002 -76.6089 119.1214 -16.5246 -40.7050 91.6339 -16.4372 -382.7790 -259.0971 -132.7743 -28.9376 -54.2012 41.1107 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF107 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0167278 RMSD=7.347e-09 Dipole=1.5624525,1.9496812,0.8942038 Quadrupole=14.5375472,-3.807678,-10.7298692,-25.2749024,-11.7484884,11.7505841 PG=C01 [X(B1F3H13O6)] 0 0.1836497819 -0.1849075055 -0.9383934366 0 -0.6224390144 -1.2850390687 -0.5340508923 0 -0.6919290408 0.8497870555 -1.4025072235 0 0.8938772542 0.2947577391 0.1848383168 0 1.130868335 -0.5517422326 -1.9714811717 0 -1.9978039533 1.3497252413 -0.4125620036 0 2.252863755 -1.3750472521 -1.5997601589 0 2.1264134219 -0.7964425434 1.1477158719 0 -1.9118291152 4.2196030985 1.1796845784 0 -1.7383098741 -1.1250617786 0.9572559999 0 3.0549520258 -1.9585434606 -1.2381213208 0 3.8831193617 -1.6063660794 -1.602875515 0 -2.718975561 1.4345470096 0.2542199791 0 -2.5546095166 2.2758048796 0.8220807228 0 3.0608999714 -1.819463223 -0.2138167502 0 -2.6424298152 0.5912713779 0.8471316398 0 -2.330913738 3.5092495815 1.685092924 0 -3.1699931271 3.877336689 1.9948234777 0 2.7853497606 -1.5063583629 1.2443257656 0 3.5468185778 -1.0980925123 1.6781491041 0 -2.4202841803 -0.7393627749 1.5362423779 0 -1.9912571439 -0.6136685196 2.3935684604 0 0.7041991252 -0.8836588258 -2.7721900352 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:.1837,-.1849,-.9384;-.6224,-1.285,-.5341;-.6919,.8498,-1.4025;.8939,.2948,.1848;1.1309,-.5517,-1.9715;-1.9978,1.3497,-.4126;2.2529,-1.375,-1.5998;2.1264,-.7964,1.1477;-1.9118,4.2196,1.1797;-1.7383,-1.1251,.9573;3.055,-1.9585,-1.2381;3.8831,-1.6064,-1.6029;-2.719,1.4345,.2542;-2.5546,2.2758,.8221;3.0609,-1.8195,-.2138;-2.6424,.5913,.8471;-2.3309,3.5093,1.6851;-3.17,3.8773,1.9948;2.7854,-1.5064,1.2443;3.5468,-1.0981,1.6781;-2.4203,-.7394,1.5362;-1.9913,-.6137,2.3936;.7042,-.8837,-2.7722; 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/ CONF107 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 46 667.9233043192 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) -0.0205578133 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.422519 0.000000 1.432701 2.305760 0.000000 1.412852 2.304729 2.311386 0.000000 1.448814 2.382859 2.368672 2.328613 0.000000 2.718517 2.974621 1.713254 3.135548 3.979246 0.000000 2.476991 3.067769 3.696025 2.796406 1.440445 5.186714 0.000000 2.915503 3.259334 4.142072 1.907091 3.283349 4.904047 2.810587 0.000000 5.317612 5.907665 4.417186 4.926065 6.477159 3.283114 7.508002 6.439654 0.000000 2.858550 1.869427 3.250142 3.088839 4.139853 2.840477 4.746608 3.883343 5.352105 0.000000 3.388215 3.804278 4.685388 3.431097 2.493793 6.095616 1.055744 2.811562 8.287593 5.337577 0.000000 4.018477 4.641734 5.196528 3.968093 2.970351 6.688840 1.646588 3.362699 8.675597 6.195675 0.971049 0.000000 3.531316 3.523207 2.682463 3.789016 4.870358 0.985840 6.004186 5.408645 3.043765 2.829764 6.861369 7.502241 0.000000 4.080740 4.272234 3.232939 4.027740 5.420494 1.640731 6.504293 5.608629 2.078316 3.500073 7.324023 7.899115 1.028201 0.000000 3.387529 3.735659 4.756218 3.053661 2.901986 5.972750 1.664712 1.942578 7.946081 4.988589 1.033721 1.628171 6.649406 7.026966 0.000000 3.431804 3.083597 2.988672 3.609989 4.846528 1.605498 5.815289 4.975738 3.716068 1.943028 6.581033 7.308552 1.033691 1.687007 6.282135 0.000000 5.181940 5.552359 4.392299 4.794059 6.468858 3.028971 7.460404 6.220573 0.967301 4.728400 8.212764 8.694508 2.549976 1.521912 7.814902 3.051855 0.000000 6.029304 6.287715 5.181574 5.711914 7.337964 3.682167 8.361576 7.114332 1.537717 5.305681 9.124657 9.631242 3.033206 2.078203 8.726720 3.520475 0.967200 0.000000 3.644083 3.850277 4.964737 2.818546 3.740323 5.812147 2.896482 0.973402 7.406369 4.548768 2.537656 3.053139 6.318768 6.557302 1.516622 5.832547 7.178214 8.063097 0.000000 4.357879 4.723504 5.590318 3.347851 4.410795 6.411375 3.534927 1.545931 7.636962 5.334135 3.080088 3.337149 6.906664 7.024490 2.082313 6.469261 7.468292 8.364851 0.966808 0.000000 3.634792 2.795733 3.761497 3.725502 4.994999 2.888013 5.663649 4.563625 4.997700 0.974206 6.257932 7.094974 2.541394 3.101501 5.854289 1.514863 4.252158 4.699604 5.269926 5.979560 0.000000 4.002003 3.300812 4.270848 3.745361 5.367044 3.424810 5.876983 4.305899 4.984008 1.545477 6.360982 7.173933 3.049848 3.337064 5.811772 2.065762 4.197113 4.660209 4.993358 5.605067 0.966887 0.000000 2.030280 2.632554 2.613434 3.188834 0.966100 4.225715 2.003601 4.170847 6.964496 4.464627 3.005792 3.463399 5.123608 5.789717 3.602089 5.145370 6.955352 7.771799 4.566327 5.285072 5.324078 5.832962 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:.5633,-.772,.0424;.431,-.3505,1.3945;-.5757,-1.5809,-.2756;.5544,.3682,-.7918;1.7901,-1.5092,-.1829;-2.147,-.9818,.0517;3.0305,-.7769,-.1777;1.8717,1.7398,-.6496;-4.1005,.0578,-2.3737;-.9367,.8304,1.8735;3.8887,-.162,-.1808;4.443,-.4078,-.9392;-2.9409,-.5013,.3845;-3.4311,-.0709,-.4103;3.541,.8007,-.3253;-2.5717,.2353,1.0087;-4.1717,.5858,-1.5663;-5.1197,.6482,-1.3852;2.7586,2.093,-.4592;3.0148,2.5926,-1.2463;-1.8432,1.1808,1.9415;-1.8056,2.071,1.566;1.8536,-2.3077,.3572; 1.2791984 0.4182920 0.4029602 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= 2.63D-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= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016727813030 -784.016727813 1 7.814064026510e+02 -3.181969575307e+03 9.486319509361e+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. PT857.300S Wed Jun 28 19:50:49 2023 -24.65918 -24.65572 -24.65313 -19.19720 -19.19344 -19.15696 -19.15249 -19.15107 -19.13903 -6.86897 -1.21110 -1.16914 -1.16525 -1.09829 -1.09637 -1.04368 -1.03938 -1.03673 -1.02439 -0.60154 -0.59681 -0.59054 -0.58210 -0.58120 -0.55777 -0.55583 -0.55371 -0.53873 -0.51233 -0.50788 -0.45672 -0.44755 -0.43623 -0.42667 -0.42565 -0.42178 -0.41425 -0.40753 -0.40316 -0.39774 -0.38265 -0.37489 -0.35631 -0.35022 -0.34743 -0.34028 -0.00952 0.00977 0.02092 0.02834 0.05173 0.06699 0.07648 0.09346 0.11138 0.11581 0.12073 0.12560 0.13089 0.14298 0.14469 0.14853 0.15217 0.15811 0.16345 0.16866 0.17043 0.18263 0.18572 0.19016 0.20413 0.21268 0.21593 0.21759 0.22002 0.22925 0.23851 0.24394 0.25266 0.25700 0.26215 0.27090 0.27366 0.27720 0.29186 0.29975 0.30114 0.31036 0.31330 0.33263 0.33618 0.34256 0.35281 0.36582 0.38332 0.38794 0.42256 0.44244 0.45684 0.45927 0.47759 0.48502 0.49005 0.49456 0.49741 0.50434 0.51040 0.52144 0.52530 0.53545 0.54547 0.55329 0.57565 0.59018 0.61594 0.62648 0.63319 0.65160 0.66856 0.74938 0.89840 0.91172 0.92278 0.92543 0.93000 0.94038 0.96330 0.97483 0.98293 0.98867 1.00408 1.01112 1.03096 1.04184 1.05387 1.06420 1.06836 1.07622 1.10288 1.16270 1.17115 1.17868 1.19643 1.24582 1.25259 1.26344 1.27210 1.28699 1.29535 1.32041 1.33992 1.35424 1.36153 1.36634 1.37165 1.38565 1.39798 1.41548 1.43242 1.43336 1.43975 1.44422 1.44812 1.47157 1.48275 1.49819 1.52169 1.54118 1.57392 1.57864 1.59625 1.61041 1.63172 1.64739 1.68467 1.70519 1.76343 1.76611 1.80395 1.82180 1.83584 1.86199 1.91094 1.93542 1.96123 1.97476 1.98173 2.00034 2.01595 2.04940 2.05219 2.10410 2.13140 2.17653 2.18376 2.22783 2.24283 2.26346 2.29457 2.36501 2.38628 2.40290 2.44257 2.56066 2.56551 2.57740 2.61133 2.63465 2.64198 2.67152 2.69692 2.70167 2.75443 2.76328 2.78423 2.82376 3.08929 3.10305 3.11256 3.11898 3.13008 3.15622 3.18221 3.18611 3.21888 3.24728 3.25295 3.28028 3.28339 3.29107 3.31205 3.32291 3.48752 3.49235 3.51981 3.65140 3.65878 3.68519 3.76597 3.78800 3.80287 3.81037 3.81286 3.82123 3.82760 3.84580 3.85109 3.85310 3.86084 3.87317 3.88442 3.90704 3.91245 3.94813 3.95820 4.08240 4.20966 4.22263 4.35869 4.63832 4.64776 4.94415 4.94597 4.95945 5.01084 5.08808 5.10530 5.26379 5.33060 5.35242 5.37271 5.51723 5.57878 5.59745 5.60168 5.64654 5.67637 5.74829 5.76773 6.28601 6.31429 6.36389 6.41223 6.44253 6.49360 6.57014 6.58668 6.64226 14.52684 49.82986 49.83585 49.86608 49.87919 49.89335 49.92747 66.82149 66.82921 66.83920 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.996570 -0.447222 -0.456907 -0.452844 -0.790972 0.376266 0.570875 0.339700 0.343321 0.336987 -0.590810 0.369291 -0.633837 0.569034 0.525889 0.526675 -0.653487 0.348725 -0.640095 0.336147 -0.627386 0.323718 0.330363 1.00000 -0.2359 2.1122 -6.4014 6.7450 24.7464 -47.7345 -54.5896 -3.8616 0.9253 -3.9266 50.6056 -21.8753 -28.7303 -3.8616 0.9253 -3.9266 -65.6863 12.9673 -41.4817 23.5666 8.3043 -141.2227 -9.2974 4.1960 -1.5869 -26.8585 -488.8361 -413.5963 -394.3002 -76.6089 119.1214 -16.5246 -40.7050 91.6339 -16.4372 -382.7790 -259.0971 -132.7743 -28.9376 -54.2012 41.1107 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF107 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0167278 RMSD=7.347e-09 Dipole=1.5624525,1.9496812,0.8942038 Quadrupole=14.5375472,-3.807678,-10.7298692,-25.2749024,-11.7484884,11.7505841 PG=C01 [X(B1F3H13O6)] 0 0.1836497819 -0.1849075055 -0.9383934366 0 -0.6224390144 -1.2850390687 -0.5340508923 0 -0.6919290408 0.8497870555 -1.4025072235 0 0.8938772542 0.2947577391 0.1848383168 0 1.130868335 -0.5517422326 -1.9714811717 0 -1.9978039533 1.3497252413 -0.4125620036 0 2.252863755 -1.3750472521 -1.5997601589 0 2.1264134219 -0.7964425434 1.1477158719 0 -1.9118291152 4.2196030985 1.1796845784 0 -1.7383098741 -1.1250617786 0.9572559999 0 3.0549520258 -1.9585434606 -1.2381213208 0 3.8831193617 -1.6063660794 -1.602875515 0 -2.718975561 1.4345470096 0.2542199791 0 -2.5546095166 2.2758048796 0.8220807228 0 3.0608999714 -1.819463223 -0.2138167502 0 -2.6424298152 0.5912713779 0.8471316398 0 -2.330913738 3.5092495815 1.685092924 0 -3.1699931271 3.877336689 1.9948234777 0 2.7853497606 -1.5063583629 1.2443257656 0 3.5468185778 -1.0980925123 1.6781491041 0 -2.4202841803 -0.7393627749 1.5362423779 0 -1.9912571439 -0.6136685196 2.3935684604 0 0.7041991252 -0.8836588258 -2.7721900352 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:.1837,-.1849,-.9384;-.6224,-1.285,-.5341;-.6919,.8498,-1.4025;.8939,.2948,.1848;1.1309,-.5517,-1.9715;-1.9978,1.3497,-.4126;2.2529,-1.375,-1.5998;2.1264,-.7964,1.1477;-1.9118,4.2196,1.1797;-1.7383,-1.1251,.9573;3.055,-1.9585,-1.2381;3.8831,-1.6064,-1.6029;-2.719,1.4345,.2542;-2.5546,2.2758,.8221;3.0609,-1.8195,-.2138;-2.6424,.5913,.8471;-2.3309,3.5093,1.6851;-3.17,3.8773,1.9948;2.7854,-1.5064,1.2443;3.5468,-1.0981,1.6781;-2.4203,-.7394,1.5362;-1.9913,-.6137,2.3936;.7042,-.8837,-2.7722; 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/ CONF107 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 46 667.9233043192 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) -0.0205578133 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.422519 0.000000 1.432701 2.305760 0.000000 1.412852 2.304729 2.311386 0.000000 1.448814 2.382859 2.368672 2.328613 0.000000 2.718517 2.974621 1.713254 3.135548 3.979246 0.000000 2.476991 3.067769 3.696025 2.796406 1.440445 5.186714 0.000000 2.915503 3.259334 4.142072 1.907091 3.283349 4.904047 2.810587 0.000000 5.317612 5.907665 4.417186 4.926065 6.477159 3.283114 7.508002 6.439654 0.000000 2.858550 1.869427 3.250142 3.088839 4.139853 2.840477 4.746608 3.883343 5.352105 0.000000 3.388215 3.804278 4.685388 3.431097 2.493793 6.095616 1.055744 2.811562 8.287593 5.337577 0.000000 4.018477 4.641734 5.196528 3.968093 2.970351 6.688840 1.646588 3.362699 8.675597 6.195675 0.971049 0.000000 3.531316 3.523207 2.682463 3.789016 4.870358 0.985840 6.004186 5.408645 3.043765 2.829764 6.861369 7.502241 0.000000 4.080740 4.272234 3.232939 4.027740 5.420494 1.640731 6.504293 5.608629 2.078316 3.500073 7.324023 7.899115 1.028201 0.000000 3.387529 3.735659 4.756218 3.053661 2.901986 5.972750 1.664712 1.942578 7.946081 4.988589 1.033721 1.628171 6.649406 7.026966 0.000000 3.431804 3.083597 2.988672 3.609989 4.846528 1.605498 5.815289 4.975738 3.716068 1.943028 6.581033 7.308552 1.033691 1.687007 6.282135 0.000000 5.181940 5.552359 4.392299 4.794059 6.468858 3.028971 7.460404 6.220573 0.967301 4.728400 8.212764 8.694508 2.549976 1.521912 7.814902 3.051855 0.000000 6.029304 6.287715 5.181574 5.711914 7.337964 3.682167 8.361576 7.114332 1.537717 5.305681 9.124657 9.631242 3.033206 2.078203 8.726720 3.520475 0.967200 0.000000 3.644083 3.850277 4.964737 2.818546 3.740323 5.812147 2.896482 0.973402 7.406369 4.548768 2.537656 3.053139 6.318768 6.557302 1.516622 5.832547 7.178214 8.063097 0.000000 4.357879 4.723504 5.590318 3.347851 4.410795 6.411375 3.534927 1.545931 7.636962 5.334135 3.080088 3.337149 6.906664 7.024490 2.082313 6.469261 7.468292 8.364851 0.966808 0.000000 3.634792 2.795733 3.761497 3.725502 4.994999 2.888013 5.663649 4.563625 4.997700 0.974206 6.257932 7.094974 2.541394 3.101501 5.854289 1.514863 4.252158 4.699604 5.269926 5.979560 0.000000 4.002003 3.300812 4.270848 3.745361 5.367044 3.424810 5.876983 4.305899 4.984008 1.545477 6.360982 7.173933 3.049848 3.337064 5.811772 2.065762 4.197113 4.660209 4.993358 5.605067 0.966887 0.000000 2.030280 2.632554 2.613434 3.188834 0.966100 4.225715 2.003601 4.170847 6.964496 4.464627 3.005792 3.463399 5.123608 5.789717 3.602089 5.145370 6.955352 7.771799 4.566327 5.285072 5.324078 5.832962 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:.5633,-.772,.0424;.431,-.3505,1.3945;-.5757,-1.5809,-.2756;.5544,.3682,-.7918;1.7901,-1.5092,-.1829;-2.147,-.9818,.0517;3.0305,-.7769,-.1777;1.8717,1.7398,-.6496;-4.1005,.0578,-2.3737;-.9367,.8304,1.8735;3.8887,-.162,-.1808;4.443,-.4078,-.9392;-2.9409,-.5013,.3845;-3.4311,-.0709,-.4103;3.541,.8007,-.3253;-2.5717,.2353,1.0087;-4.1717,.5858,-1.5663;-5.1197,.6482,-1.3852;2.7586,2.093,-.4592;3.0148,2.5926,-1.2463;-1.8432,1.1808,1.9415;-1.8056,2.071,1.566;1.8536,-2.3077,.3572; 1.2791984 0.4182920 0.4029602 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= 6.64D-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= 552 552 552 552 552 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.021661039909 -784.055258087202 -0.033597047293 -784.055407340037 -0.000149252835 -784.055556887800 -0.000149547763 -784.055564524437 -0.000007636637 -784.055565323089 -0.000000798652 -784.055565344359 -0.000000021270 -784.055565352331 -0.000000007971 -784.055565352407 -0.000000000076 -784.055565352 9 7.812926618055e+02 -3.182166688710e+03 9.489039676455e+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. PT920.700S Wed Jun 28 19:52:46 2023 -24.65741 -24.65375 -24.65118 -19.19663 -19.19280 -19.15664 -19.15218 -19.15078 -19.13736 -6.85880 -1.20736 -1.16619 -1.16228 -1.09712 -1.09524 -1.04260 -1.03811 -1.03550 -1.02186 -0.59948 -0.59536 -0.58892 -0.58090 -0.57902 -0.55627 -0.55465 -0.55213 -0.53579 -0.50941 -0.50491 -0.45585 -0.44694 -0.43557 -0.42553 -0.42504 -0.42169 -0.41386 -0.40767 -0.40245 -0.39685 -0.38189 -0.37379 -0.35659 -0.35035 -0.34756 -0.33978 -0.01031 0.00931 0.02006 0.02746 0.05053 0.06562 0.07418 0.09153 0.10849 0.11205 0.11655 0.12333 0.12650 0.13931 0.14254 0.14575 0.14810 0.15594 0.15991 0.16702 0.16860 0.17725 0.18251 0.18602 0.19783 0.20722 0.21184 0.21435 0.21541 0.22303 0.23240 0.23842 0.24308 0.24854 0.25378 0.25783 0.26902 0.27230 0.27945 0.29439 0.29608 0.30248 0.30690 0.31409 0.32287 0.32545 0.34879 0.35879 0.36251 0.37887 0.39236 0.39819 0.40922 0.41926 0.43289 0.45356 0.45877 0.46614 0.47493 0.48117 0.48239 0.48731 0.49257 0.49609 0.51145 0.51545 0.52675 0.54267 0.55388 0.56084 0.57228 0.58496 0.59077 0.60537 0.60967 0.62747 0.63263 0.65111 0.65608 0.66011 0.66375 0.68551 0.69155 0.70378 0.71721 0.72813 0.75841 0.77861 0.78457 0.79928 0.80948 0.81150 0.82009 0.83396 0.83750 0.84616 0.85304 0.87139 0.88477 0.89819 0.90200 0.91612 0.93771 0.94396 0.94524 0.96216 0.97403 0.98675 0.99334 0.99915 1.00258 1.01065 1.01342 1.01751 1.04247 1.04583 1.05896 1.07189 1.08180 1.09389 1.10589 1.11190 1.11848 1.13134 1.13540 1.14917 1.16138 1.17740 1.18568 1.19142 1.20393 1.20856 1.21665 1.22357 1.23169 1.24431 1.25857 1.26419 1.28542 1.29756 1.30201 1.31833 1.32420 1.32916 1.33767 1.34990 1.35088 1.36923 1.38414 1.39049 1.40485 1.41631 1.42477 1.43431 1.43955 1.46533 1.47333 1.48090 1.48536 1.50003 1.50308 1.51396 1.52030 1.54954 1.55380 1.56575 1.58929 1.59991 1.60429 1.61226 1.62115 1.64150 1.65061 1.65998 1.67528 1.68597 1.70251 1.71180 1.72749 1.74258 1.76139 1.78632 1.79733 1.83024 1.84779 1.88278 1.90774 1.92624 1.96008 1.97901 1.98576 2.01891 2.03857 2.08912 2.16198 2.20029 2.20968 2.23299 2.25061 2.25136 2.28428 2.35399 2.35965 2.44383 2.49614 2.53569 2.59557 2.65849 2.66857 2.69054 2.69345 2.73600 2.74529 2.76389 2.77698 2.77808 2.80010 2.82192 2.84274 2.89374 2.91362 2.94379 2.98720 3.00130 3.02643 3.09573 3.12180 3.13083 3.16090 3.17096 3.18197 3.20218 3.23672 3.26171 3.27769 3.28660 3.30346 3.31847 3.32848 3.34546 3.35358 3.36506 3.38999 3.40596 3.41099 3.43084 3.43795 3.47493 3.47775 3.49899 3.51412 3.51619 3.55212 3.56056 3.59308 3.65752 3.70488 3.72681 3.72923 3.83076 3.88963 3.90641 3.91954 3.96835 3.98947 4.00491 4.00845 4.01958 4.04363 4.04683 4.06511 4.10431 4.13229 4.13625 4.15701 4.21631 4.22161 4.28918 4.29755 4.33155 4.35264 4.37624 4.41632 4.52951 4.54434 4.58958 4.60647 4.62925 4.65165 4.66096 4.67118 4.69877 4.70701 4.72790 4.73926 4.76660 4.76850 4.78608 4.79523 4.81719 4.84133 4.85382 4.87901 4.90416 4.91334 4.92917 4.94624 4.95820 4.96783 4.98902 5.01769 5.02478 5.03535 5.06058 5.07278 5.08166 5.09406 5.12092 5.12515 5.14629 5.15319 5.17406 5.18340 5.19020 5.21427 5.23100 5.25024 5.25895 5.27281 5.28257 5.28769 5.30117 5.34715 5.38184 5.39273 5.40990 5.41553 5.43116 5.43864 5.45362 5.47207 5.49698 5.50113 5.57142 5.57989 5.58650 5.60624 5.61176 5.62100 5.62791 5.65185 5.66972 5.71457 5.71709 5.73723 5.74000 5.76110 5.82767 5.83920 5.88449 5.93391 5.95414 6.14670 6.40477 6.43875 6.46616 6.52950 6.53968 6.57036 6.64261 6.64507 6.65578 6.65785 6.67785 6.69387 6.70232 6.70488 6.73034 6.75799 6.78042 6.78870 6.81609 6.85451 6.88079 6.92782 6.94689 6.96693 6.97696 6.99275 6.99826 7.00591 7.03706 7.06407 7.08862 7.09928 7.13781 7.15058 7.21090 7.31826 7.34743 7.37824 7.43349 7.46511 7.66253 8.05099 8.05663 14.35403 14.36328 14.37475 14.37731 14.38350 14.38610 14.38887 14.39460 14.39698 14.40854 14.41291 14.41804 14.43250 14.43578 14.46911 14.47061 14.48968 14.53730 14.64159 14.66142 14.66792 14.67928 14.80982 14.82098 14.90764 14.92642 14.96565 15.04357 15.04688 15.04831 16.02092 19.33398 19.34270 19.35059 19.36067 19.39309 19.40179 19.40827 19.41609 19.45929 19.52984 19.54044 19.55530 19.56732 19.62245 19.64297 49.94335 49.95812 49.98988 50.02670 50.03205 50.15983 66.97331 67.05409 67.06172 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 1.310306 -0.478982 -0.495203 -0.481356 -1.063113 0.413226 0.730703 0.392097 0.312240 0.382465 -0.699925 0.315860 -0.772841 0.672677 0.630395 0.649881 -0.642285 0.315640 -0.694204 0.295914 -0.691201 0.289500 0.308202 1.00000 -0.2539 2.1328 -6.1342 6.4994 25.1360 -47.3322 -54.0665 -3.8106 0.8478 -3.7819 50.5569 -21.9113 -28.6456 -3.8106 0.8478 -3.7819 -62.6737 13.0424 -39.8042 23.3078 9.6044 -136.6783 -9.8972 4.2501 -1.3734 -26.0384 -487.7511 -411.8896 -390.7429 -76.1031 114.8562 -14.6714 -39.7567 87.3704 -15.4251 -378.5840 -258.7298 -132.4116 -28.3360 -52.8803 39.4563 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF107 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0555654 RMSD=7.220e-09 Dipole=1.4972914,1.8667543,0.9010158 Quadrupole=14.5749008,-3.7914791,-10.7834218,-25.226224,-11.7870779,11.6356242 PG=C01 [X(B1F3H13O6)] 0 0.1836497819 -0.1849075055 -0.9383934366 0 -0.6224390144 -1.2850390687 -0.5340508923 0 -0.6919290408 0.8497870555 -1.4025072235 0 0.8938772542 0.2947577391 0.1848383168 0 1.130868335 -0.5517422326 -1.9714811717 0 -1.9978039533 1.3497252413 -0.4125620036 0 2.252863755 -1.3750472521 -1.5997601589 0 2.1264134219 -0.7964425434 1.1477158719 0 -1.9118291152 4.2196030985 1.1796845784 0 -1.7383098741 -1.1250617786 0.9572559999 0 3.0549520258 -1.9585434606 -1.2381213208 0 3.8831193617 -1.6063660794 -1.602875515 0 -2.718975561 1.4345470096 0.2542199791 0 -2.5546095166 2.2758048796 0.8220807228 0 3.0608999714 -1.819463223 -0.2138167502 0 -2.6424298152 0.5912713779 0.8471316398 0 -2.330913738 3.5092495815 1.685092924 0 -3.1699931271 3.877336689 1.9948234777 0 2.7853497606 -1.5063583629 1.2443257656 0 3.5468185778 -1.0980925123 1.6781491041 0 -2.4202841803 -0.7393627749 1.5362423779 0 -1.9912571439 -0.6136685196 2.3935684604 0 0.7041991252 -0.8836588258 -2.7721900352