Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF33 gas 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 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:-.0784,-.5135,.4716;-.7762,-.6185,1.6528;-.7219,-1.1668,-.5672;.1232,.8371,.1269;1.2942,-1.1071,.6851;-1.2932,1.7295,.1258;1.9731,-1.3081,-.1797;5.5106,-.0824,-1.7934;-2.4948,.6635,2.874;-2.6404,-.4843,-1.4538;2.7837,-1.5669,-1.1357;2.3611,-1.8507,-1.9525;-2.2574,1.9439,.1673;-2.5791,1.759,1.13;3.4703,-.8769,-1.3602;-2.7306,1.3004,-.4971;-3.0181,1.3762,2.4918;-3.1351,2.0475,3.1704;4.586,.1771,-1.8015;4.556,1.1064,-1.5624;-3.2176,.2888,-1.4404;-4.1255,-.0248,-1.4046;1.3192,-1.8239,1.3306; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141269/Gau-15726.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141269/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/ga #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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/ CONF33 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3759 1.3856 1.4084 1.5107 1.674 1.1176 0.965 0.9886 1.2799 0.9604 0.9633 0.9649 0.9625 0.9989 1.0318 1.0389 1.4811 1.597 1.4665 0.9617 0.96 0.9612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 4 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 6 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 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 111.8478 110.8468 108.0285 109.5811 110.0368 106.3395 112.9709 120.8825 114.2029 111.6079 160.1713 114.5467 117.6217 108.3412 107.7198 106.4466 110.1042 113.2667 107.6128 120.2893 119.472 106.8231 123.2505 111.2818 107.711 120.9826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 10 1 6 1 10 1 6 1 -1 -1 -1 -1 -2 -2 -2 -2 182.2441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.0847 182.2784 172.211 181.1945 182.6743 182.8173 182.4141 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 3 5 2 2 3 3 4 4 1 1 1 23 23 4 4 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 4 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -52.2556 71.6696 -169.4329 168.503 30.8345 46.1409 -91.5276 -72.4574 149.8741 -8.1996 -34.3737 95.6234 104.3811 -125.6218 68.4555 -49.6155 123.3674 -17.9783 -104.6343 114.0199 -28.9443 100.486 85.235 -145.3347 28.1152 155.1201 -86.3696 40.6353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 658.1679139112 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= 1.87D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 35 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00121 0.00139 0.00215 0.00220 0.00281 0.00399 0.00614 0.00908 0.00972 0.01209 0.01464 0.01626 0.01805 0.02266 0.02699 0.03644 0.03682 0.03860 0.04097 0.04417 0.05289 0.05731 0.05974 0.07801 0.08664 0.09699 0.10815 0.11255 0.11545 0.12098 0.13291 0.13573 0.13786 0.13919 0.15150 0.15465 0.16063 0.16149 0.16399 0.16890 0.17792 0.20578 0.25126 0.28833 0.30462 0.37706 0.40182 0.41505 0.43879 0.46340 0.47416 0.48818 0.50510 0.54396 0.54882 0.55022 0.55074 0.55246 0.55364 0.55441 0.56918 0.87281 -4.81129022e-09 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.63197 2.63992 2.65358 2.86379 3.33973 2.03636 1.82498 1.85904 2.56961 1.82063 1.83154 1.83264 1.81953 1.87116 1.95219 1.94957 2.81048 3.14367 2.82260 1.82038 1.82003 1.81929 1.95156 1.94359 1.86665 1.91581 1.90562 1.87822 2.06272 2.08051 1.99092 1.95931 2.60756 2.09127 2.12424 1.90570 1.85974 1.84652 1.90475 1.96323 1.90728 2.22539 2.17619 1.86839 2.23767 1.98643 1.91418 2.25717 3.17764 2.97165 3.17845 2.93745 3.16068 3.19525 3.11876 3.19265 -0.98998 1.18073 -3.03048 2.75998 0.37811 0.64537 -1.73649 -1.43313 2.46819 -0.05553 -0.52685 1.98846 1.86871 -1.89916 1.05382 -0.97200 2.01501 -1.07096 -1.68681 1.51040 -0.53074 1.90817 1.40484 -2.43944 0.70437 -3.02249 -1.23713 1.31920 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00005 -0.00001 0.00012 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00013 0.00007 -0.00003 -0.00001 -0.00013 0.00004 0.00006 -0.00001 0.00000 0.00001 0.00001 0.00009 0.00001 0.00009 -0.00006 0.00002 0.00003 0.00008 0.00003 0.00014 -0.00000 -0.00002 0.00013 -0.00003 -0.00001 -0.00001 0.00009 -0.00003 -0.00007 -0.00005 -0.00006 -0.00008 -0.00011 -0.00010 -0.00013 -0.00009 -0.00011 0.00018 0.00028 0.00045 0.00030 0.00047 -0.00013 -0.00014 0.00037 0.00060 0.00058 0.00081 -0.00001 0.00032 0.00000 0.00032 -0.00003 0.00050 -0.00003 0.00050 0.00003 -0.00000 0.00002 -0.00004 -0.00002 0.00004 0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00007 -0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00005 -0.00003 0.00002 -0.00002 -0.00007 -0.00001 -0.00001 0.00001 0.00006 -0.00003 -0.00009 0.00001 -0.00000 -0.00006 0.00007 -0.00004 -0.00008 0.00002 -0.00003 -0.00004 -0.00003 -0.00028 0.00005 -0.00000 0.00004 0.00003 -0.00001 -0.00005 -0.00008 -0.00006 -0.00007 -0.00001 -0.00009 -0.00002 -0.00009 -0.00003 -0.00015 0.00014 -0.00003 0.00005 -0.00013 0.00012 0.00012 -0.00020 0.00066 -0.00051 0.00036 -0.00010 -0.00026 -0.00005 -0.00021 0.00014 -0.00005 0.00010 -0.00010 0.00000 -0.00001 0.00005 -0.00003 -0.00003 0.00004 0.00000 0.00001 -0.00006 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00013 0.00015 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00002 0.00002 0.00000 0.00016 0.00002 -0.00006 0.00001 -0.00016 -0.00003 0.00006 -0.00002 0.00001 0.00006 -0.00002 -0.00000 0.00001 0.00009 -0.00012 0.00009 -0.00001 -0.00001 0.00004 0.00011 -0.00004 -0.00005 -0.00015 0.00003 -0.00001 0.00003 0.00012 -0.00003 -0.00013 -0.00014 -0.00012 -0.00016 -0.00012 -0.00018 -0.00015 -0.00018 -0.00014 0.00003 0.00042 0.00042 0.00035 0.00034 -0.00001 -0.00002 0.00017 0.00127 0.00007 0.00117 -0.00011 0.00005 -0.00005 0.00011 0.00011 0.00045 0.00007 0.00041 2.63198 2.63991 2.65363 2.86376 3.33970 2.03640 1.82498 1.85905 2.56955 1.82063 1.83154 1.83263 1.81954 1.87115 1.95215 1.94957 2.81061 3.14382 2.82258 1.82038 1.82002 1.81929 1.95157 1.94357 1.86665 1.91580 1.90564 1.87822 2.06288 2.08053 1.99086 1.95932 2.60740 2.09124 2.12430 1.90568 1.85975 1.84658 1.90473 1.96322 1.90729 2.22547 2.17607 1.86848 2.23767 1.98643 1.91422 2.25728 3.17760 2.97160 3.17830 2.93747 3.16067 3.19528 3.11889 3.19262 -0.99011 1.18059 -3.03060 2.75982 0.37799 0.64519 -1.73664 -1.43330 2.46805 -0.05550 -0.52643 1.98888 1.86906 -1.89882 1.05381 -0.97202 2.01518 -1.06970 -1.68674 1.51157 -0.53085 1.90822 1.40479 -2.43933 0.70448 -3.02204 -1.23706 1.31960 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.001164 0.000287 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.042582e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3928 1.397 1.4042 1.5155 1.7673 1.0776 0.9657 0.9838 1.3598 0.9634 0.9692 0.9698 0.9629 0.9902 1.0331 1.0317 1.4872 1.6636 1.4937 0.9633 0.9631 0.9627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 4 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 6 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 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 111.816 111.3593 106.9514 109.7679 109.1839 107.6141 118.185 119.2042 114.0715 112.2603 149.4021 119.8208 121.7102 109.1883 106.5551 105.7976 109.1339 112.4847 109.2789 127.5052 124.6867 107.0509 128.2093 113.8141 109.6742 129.3264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 5 13 11 13 5 13 11 7 14 15 16 7 14 15 11 17 19 21 11 17 19 10 1 6 1 10 1 6 -1 -1 -1 -1 -2 -2 -2 182.0656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.2628 182.1117 168.3034 181.0938 183.0744 178.692 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 3 5 2 2 3 3 4 4 1 1 1 23 23 4 4 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 4 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 -56.7216 67.6508 -173.6339 158.135 21.6642 36.9772 -99.4936 -82.1121 141.417 -3.1819 -30.1861 113.9305 107.0695 -108.8139 60.3793 -55.6912 115.4518 -61.3617 -96.6469 86.5397 -30.4089 109.33 80.4914 -139.7697 40.3572 -173.176 -70.8824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0196386471 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:-.0784,-.5135,.4716;-.7762,-.6185,1.6528;-.7219,-1.1668,-.5672;.1232,.8371,.1269;1.2942,-1.1071,.6851;-1.2932,1.7296,.1259;1.9731,-1.3081,-.1797;5.5106,-.0823,-1.7934;-2.4948,.6635,2.874;-2.6404,-.4843,-1.4538;2.7837,-1.5669,-1.1357;2.3611,-1.8507,-1.9525;-2.2574,1.9439,.1673;-2.5791,1.759,1.13;3.4703,-.8769,-1.3602;-2.7306,1.3004,-.4971;-3.0181,1.3762,2.4918;-3.1351,2.0475,3.1704;4.586,.1771,-1.8015;4.5561,1.1064,-1.5624;-3.2176,.2888,-1.4404;-4.1256,-.0248,-1.4046;1.3192,-1.8239,1.3306; 0.000000 1.375896 0.000000 1.385640 2.287371 0.000000 1.408431 2.292601 2.282934 0.000000 1.510653 2.337030 2.374119 2.337282 0.000000 2.574175 2.848190 3.032430 1.674036 3.879914 0.000000 2.294402 3.375191 2.726362 2.849247 1.117609 4.470907 0.000000 6.045959 7.189381 6.443928 5.792879 4.997087 7.297785 4.076863 0.000000 3.604894 2.467432 4.281878 3.798716 4.720447 3.183183 5.759653 9.296598 0.000000 3.204963 3.625571 2.220915 3.447064 4.521474 3.035088 4.856537 8.167964 4.479800 0.000000 3.447451 4.620377 3.573902 3.801556 2.396895 5.392472 1.279850 3.173693 6.993867 5.540221 0.000000 3.689994 4.935526 3.448496 4.069036 2.940751 5.521949 1.894161 3.615485 7.293553 5.208743 0.962471 0.000000 3.298344 3.311562 3.545920 2.625558 4.710655 0.988632 5.347200 8.263875 3.003645 2.944650 6.279792 6.342194 0.000000 3.442496 3.029195 3.858733 3.026252 4.838863 1.631829 5.643080 8.796583 2.061194 3.422368 6.704789 6.851112 1.031770 0.000000 4.010119 5.213199 4.276376 4.043830 2.995245 5.629587 1.954806 2.232040 7.475499 6.123951 0.998900 1.590350 6.564764 7.052930 0.000000 3.355944 3.481948 3.182255 2.957658 4.836553 1.624301 5.387871 8.456309 3.438810 2.027012 6.247901 6.162246 1.038924 1.697297 6.628407 0.000000 4.036503 3.115874 4.593066 3.968707 5.294021 2.949204 6.265273 9.655490 0.963277 4.378564 7.448538 7.687679 2.510784 1.481053 7.874835 3.003605 0.000000 4.815076 3.869738 5.488574 4.619923 5.978853 3.572492 6.969651 10.194240 1.553530 5.295115 8.163186 8.464527 3.130394 2.134302 8.526950 3.764576 0.961728 0.000000 5.234560 6.427871 5.612792 4.906207 4.320620 6.378778 3.415173 0.960384 8.499024 7.264888 2.594774 3.014112 7.336832 7.901517 1.597017 7.516300 8.814272 9.371860 0.000000 5.314119 6.461065 5.832246 4.751497 4.537658 6.119785 3.796536 1.541958 8.342180 7.370949 3.235677 3.703307 7.079281 7.654097 2.270099 7.366624 8.595159 9.079531 0.960012 0.000000 3.762190 4.043778 3.018267 3.730705 5.179078 2.869259 5.575202 8.743263 4.390544 0.964941 6.289087 5.996881 2.499230 3.029268 6.789194 1.466451 4.084626 4.935509 7.812756 7.817518 0.000000 4.487544 4.573692 3.686492 4.597820 5.908618 3.666380 6.351411 9.644181 4.630227 1.555429 7.084383 6.761039 3.136301 3.463751 7.643588 2.127352 4.286069 5.119128 8.722903 8.756413 0.961208 0.000000 2.099635 2.438750 2.863486 3.156030 0.964962 4.571979 1.724670 5.509990 4.807871 5.022550 2.879804 3.444548 5.323674 5.298478 3.572729 5.431616 5.513716 6.181692 4.948286 5.237673 5.720580 6.353234 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:.0292,-.4514,-.4992;-.9492,-1.3696,-.8038;-.0897,.7004,-1.2602;-.0041,-.1188,.8689;1.3714,-1.099,-.7467;-1.5231,.3544,1.3895;2.3093,-.4912,-.7522;5.7675,.0332,1.3422;-3.2136,-1.9493,-.0134;-1.7506,2.1584,-1.0406;3.4103,.1607,-.7791;3.3385,1.0523,-1.1343;-2.4757,.6172,1.3615;-3.0217,-.2107,1.077;3.9458,.2001,.0632;-2.5544,1.3617,.6411;-3.7502,-1.3925,.561;-4.2264,-1.9704,1.1645;4.8556,.3334,1.369;4.5319,.1601,2.256;-2.4723,2.3579,-.4319;-3.2445,2.5835,-.9578;1.3694,-1.7558,-1.4536; 1.3152001 0.3762700 0.3607718 -24.78981 -24.77867 -24.77687 -19.33325 -19.30824 -19.30489 -19.30069 -19.29669 -19.28865 -7.00117 -1.34563 -1.30161 -1.29512 -1.24085 -1.21228 -1.19557 -1.18840 -1.18641 -1.17231 -0.74682 -0.74159 -0.73817 -0.72478 -0.71445 -0.71329 -0.71065 -0.69951 -0.67192 -0.64647 -0.63894 -0.60428 -0.59141 -0.56594 -0.56099 -0.55803 -0.55503 -0.54324 -0.53334 -0.52930 -0.52052 -0.50567 -0.50058 -0.49801 -0.49357 -0.49079 -0.48199 -0.13691 -0.12564 -0.10696 -0.10126 -0.07692 -0.06866 -0.04441 -0.03719 -0.02960 -0.01958 -0.00802 -0.00366 0.00036 0.00968 0.01294 0.01973 0.02787 0.03625 0.03962 0.04444 0.05015 0.05873 0.06259 0.06714 0.07109 0.07465 0.08932 0.09416 0.09834 0.10777 0.11475 0.12449 0.12892 0.13046 0.14061 0.14663 0.14761 0.15525 0.16451 0.16677 0.18071 0.18984 0.19445 0.19960 0.20761 0.21771 0.23486 0.23606 0.24892 0.25775 0.27894 0.29887 0.31169 0.33525 0.34097 0.34742 0.35646 0.36316 0.37267 0.37837 0.38522 0.40042 0.40409 0.41315 0.42240 0.43834 0.45043 0.45675 0.46522 0.48205 0.48777 0.50340 0.51567 0.62533 0.76419 0.76765 0.78556 0.79372 0.80175 0.80494 0.81628 0.83171 0.84906 0.86355 0.86593 0.86773 0.88256 0.88702 0.89923 0.90111 0.91273 0.91930 0.95899 1.02647 1.05945 1.08040 1.10435 1.11596 1.12246 1.12983 1.13798 1.14363 1.17578 1.18092 1.21304 1.21483 1.23266 1.24514 1.25193 1.26326 1.27636 1.28105 1.29718 1.30932 1.31624 1.31984 1.33052 1.34443 1.35957 1.37766 1.40085 1.42564 1.43769 1.43989 1.45397 1.45494 1.49168 1.50098 1.51630 1.55615 1.57306 1.58616 1.68899 1.70634 1.70989 1.73889 1.77912 1.78290 1.83355 1.83809 1.84891 1.87585 1.90080 1.92279 1.93476 1.95807 1.96576 1.99580 2.06323 2.07278 2.08842 2.09884 2.14330 2.16913 2.19116 2.23918 2.25369 2.29125 2.30844 2.34819 2.36043 2.43378 2.44975 2.47129 2.50215 2.55653 2.58588 2.59590 2.67428 2.70841 2.95644 2.96493 2.99138 2.99568 3.00382 3.01673 3.03350 3.07289 3.09649 3.10507 3.12848 3.13041 3.15005 3.15958 3.18246 3.20210 3.32589 3.43797 3.52307 3.53604 3.54057 3.54462 3.63428 3.63859 3.65403 3.66558 3.67149 3.68090 3.69550 3.69840 3.71729 3.72205 3.72795 3.73822 3.74036 3.77129 3.79270 3.84208 3.85611 3.96388 4.12677 4.14035 4.26114 4.51313 4.52772 4.78827 4.79307 4.79622 4.83041 4.89306 4.95536 5.13239 5.14090 5.21102 5.22790 5.35370 5.46624 5.47072 5.47628 5.54758 5.55975 5.67345 5.81039 6.16194 6.16591 6.25204 6.27045 6.30890 6.33588 6.41278 6.46159 6.48522 14.42464 49.69418 49.70548 49.72597 49.74237 49.74737 49.77402 66.69468 66.70311 66.71363 1-A. 1.2798 -0.8769 1.0436 1.8698 20.1416 -43.5277 -46.7286 1.8797 6.3779 -6.5917 43.5131 -20.1561 -23.3570 1.8797 6.3779 -6.5917 126.6099 -12.3263 12.6868 -44.5046 -19.2239 76.2313 24.2588 -3.6963 -17.4514 23.3412 -759.6314 -433.9370 -320.1804 51.1138 310.0780 25.5979 -39.8296 78.6324 -11.0395 -314.5843 -270.5634 -109.5825 -145.2510 -16.4806 -0.5411 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:-.1205,-.2709,.6008;-.7771,-.4724,1.8125;-.7377,-.9613,-.4451;-.0379,1.0948,.2848;1.2935,-.7881,.7731;-1.5394,2.0223,.1911;1.8632,-1.0616,-.0997;5.713,-.5385,-1.8261;-2.3228,.4074,2.6944;-2.4183,-.4861,-1.32;2.6179,-1.4324,-1.1684;2.191,-1.7788,-1.9589;-2.5219,2.0494,.2326;-2.7857,1.726,1.1776;3.4307,-.9314,-1.4305;-2.8515,1.3634,-.4639;-3.0177,1.0485,2.481;-3.3486,1.4417,3.2957;4.8346,-.1434,-1.8496;4.9452,.7753,-2.1164;-3.0423,.2469,-1.4376;-3.8535,-.0794,-1.8404;1.3948,-1.4262,1.4908; 0.000000 1.392781 0.000000 1.396987 2.310315 0.000000 1.404215 2.310042 2.291356 0.000000 1.515455 2.338212 2.374768 2.357185 0.000000 2.727545 3.071388 3.154257 1.767311 4.032606 0.000000 2.247535 3.312866 2.625671 2.900420 1.077594 4.601381 0.000000 6.323958 7.440807 6.610442 6.340134 5.133301 7.951378 4.251484 0.000000 3.113331 1.985160 3.773885 3.391039 4.265892 3.080267 5.242868 9.268448 0.000000 3.002647 3.536506 1.953438 3.277422 4.271972 3.057456 4.489130 8.147298 4.113731 0.000000 3.460959 4.618778 3.464814 3.943602 2.436883 5.573679 1.359777 3.288115 6.535736 5.126617 0.000000 3.764223 4.973918 3.396650 4.273212 3.041482 5.743413 2.019469 3.736383 6.841544 4.829674 0.962855 0.000000 3.359457 3.449670 3.564740 2.661623 4.785470 0.983762 5.386874 8.874113 2.965888 2.974944 6.364222 6.455219 0.000000 3.379809 3.044764 3.748219 2.957296 4.808716 1.616830 5.569082 9.293996 2.062470 3.356547 6.684129 6.847545 1.033053 0.000000 4.144145 5.332275 4.283405 4.367971 3.073101 6.004624 2.060304 2.349435 7.204820 5.867048 0.990173 1.591931 6.861830 7.246186 0.000000 3.355967 3.585438 3.142110 2.923866 4.831109 1.607711 5.314310 8.878294 3.341875 2.083569 6.182795 6.126638 1.031670 1.682324 6.757703 0.000000 3.697171 2.789283 4.218979 3.701936 4.987571 2.894373 5.910652 9.863830 0.969209 4.142708 7.157669 7.405185 2.510631 1.487243 7.797512 2.966363 0.000000 4.540471 3.532206 5.156115 4.488485 5.734518 3.639930 6.705149 10.595656 1.576018 5.087954 7.986730 8.286764 3.230440 2.210058 8.598126 3.793166 0.963303 0.000000 5.529430 6.708983 5.804505 5.461756 4.453518 7.034408 3.568510 0.963438 8.495866 7.280361 2.653192 3.110464 7.953788 8.409977 1.663559 7.954073 9.046185 9.795530 0.000000 5.842940 7.052510 6.172904 5.540726 4.912106 6.994968 4.115828 1.549185 8.723707 7.513168 3.345057 3.759535 7.930886 8.457001 2.382659 7.991581 9.198835 9.925865 0.963118 0.000000 3.599992 4.026421 2.784988 3.565400 4.975652 2.839574 5.250371 8.799073 4.197225 0.969793 5.910190 5.635887 2.511834 3.015408 6.579399 1.493656 3.999843 4.891427 7.897343 8.033696 0.000000 4.464474 4.791983 3.526078 4.522662 5.815851 3.728157 6.056092 9.577602 4.810856 1.579876 6.645430 6.280060 3.256120 3.675314 7.345378 2.231695 4.543728 5.380415 8.688411 8.844479 0.962728 0.000000 2.103123 2.393776 2.917441 3.140480 0.965736 4.710694 1.697734 5.517037 4.316336 4.829566 2.927022 3.557931 5.385506 5.245073 3.594991 5.443680 5.155001 5.829428 4.963525 5.519486 5.573406 6.360509 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:-.0731,-.5236,-.3022;-1.0158,-1.4898,-.6453;-.147,.5936,-1.1377;-.2133,-.1251,1.037;1.2916,-1.1659,-.4491;-1.7785,.5068,1.5604;2.1567,-.5376,-.5833;6.1237,-.0299,.8592;-2.9214,-1.7733,-.1666;-1.5233,1.9796,-1.1067;3.2767,.211,-.7683;3.2165,1.0592,-1.22;-2.7011,.7702,1.3428;-3.1695,-.0743,.976;3.9911,.2566,-.0841;-2.623,1.4686,.5876;-3.6408,-1.3005,.2786;-4.2956,-1.9359,.5876;5.2322,.2966,1.0229;5.2057,.5993,1.9368;-2.2293,2.3483,-.5535;-2.7709,2.9483,-1.0765;1.3041,-1.9352,-1.0328; 1.4011622 0.3735158 0.3487012 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.83D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 5.03506356e-01 -3.45016450e-01 4.10596994e-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 0.005279944 -0.002434813 0.000679720 -0.005451595 0.000454126 0.007665959 -0.004288194 -0.001592817 -0.006368155 0.000822119 0.006118592 -0.002329017 0.001302360 -0.001313054 0.001208877 0.000251570 0.000813281 -0.000118619 -0.002494085 0.000796001 0.002190452 0.004030283 -0.000893531 -0.000624012 0.002332809 -0.003699163 0.001008265 0.003503852 -0.003893781 0.000134726 0.001511632 0.000093910 -0.002015840 -0.000528753 -0.001246830 -0.001928486 0.000351176 -0.000356266 -0.000222024 0.000515183 0.000347131 -0.002134605 -0.000506667 -0.000930007 -0.000075545 0.000805205 0.001760958 0.001610964 -0.000147870 0.000539581 -0.001488309 -0.001457577 0.001844765 0.002522040 -0.001784652 -0.001518866 0.000170521 -0.000161534 0.004076426 0.000297617 0.000439810 0.001370459 0.000204143 -0.003387074 -0.000813624 -0.001211243 -0.000937939 0.000477524 0.000822572 0.007665959 0.002374603 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.902068763185 -783.902069278941 -0.000000515756 -783.902069280681 -0.000000001740 -783.902069284890 -0.000000004209 -783.902069285049 -0.000000000159 -783.902069285033 0.000000000016 -783.902069285 6 7.815340684784e+02 -3.167119167105e+03 9.414803329899e+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) PT11662.900S Wed Jun 28 08:44:55 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 1.008991 -0.411446 -0.403994 -0.404535 -0.776136 0.360311 0.616406 0.314119 0.325330 0.324074 -0.691731 0.308701 -0.607680 0.511412 0.494912 0.513554 -0.585115 0.324779 -0.604421 0.311874 -0.578549 0.316110 0.333033 1.00000 -24.79363 -24.79167 -24.78837 -19.34122 -19.32509 -19.29530 -19.29257 -19.28885 -19.27958 -7.01560 -1.35177 -1.30854 -1.30484 -1.24742 -1.22187 -1.18403 -1.17948 -1.17895 -1.16387 -0.75208 -0.74908 -0.74456 -0.73377 -0.70861 -0.70773 -0.70624 -0.68957 -0.67916 -0.65435 -0.64593 -0.60331 -0.59128 -0.56889 -0.56271 -0.55949 -0.55399 -0.54636 -0.53925 -0.53354 -0.52724 -0.51548 -0.50835 -0.49006 -0.48809 -0.48637 -0.47128 -0.13576 -0.12083 -0.10517 -0.09788 -0.07460 -0.07234 -0.04044 -0.03401 -0.02996 -0.01653 -0.00525 -0.00201 0.00498 0.01185 0.01429 0.01951 0.02767 0.03685 0.03951 0.04428 0.05200 0.05839 0.06450 0.06694 0.07476 0.07738 0.08141 0.09096 0.09347 0.10623 0.11448 0.11758 0.12201 0.12633 0.13409 0.14708 0.14960 0.15640 0.15898 0.16442 0.17838 0.18103 0.19193 0.20126 0.20683 0.22710 0.22838 0.23632 0.24349 0.25699 0.28787 0.30139 0.33371 0.33615 0.34555 0.35576 0.36737 0.36817 0.37528 0.37864 0.38993 0.39730 0.41073 0.41871 0.42132 0.43115 0.44593 0.46333 0.46603 0.48124 0.48797 0.50506 0.52420 0.62710 0.75633 0.76877 0.78798 0.79264 0.80893 0.81829 0.83324 0.84284 0.84492 0.86062 0.87048 0.87490 0.88334 0.88925 0.90128 0.90750 0.91318 0.92812 0.95573 1.00926 1.06291 1.08600 1.11387 1.11813 1.12666 1.12929 1.14083 1.15795 1.18073 1.19598 1.20030 1.22731 1.23404 1.25224 1.25832 1.26712 1.27264 1.28394 1.29113 1.30290 1.30547 1.31768 1.33024 1.34357 1.35739 1.36518 1.38056 1.38961 1.39809 1.42770 1.44715 1.47308 1.48333 1.49463 1.54534 1.56101 1.57759 1.60396 1.67280 1.71166 1.71868 1.73044 1.78625 1.79732 1.83990 1.85089 1.86106 1.87996 1.89970 1.92244 1.93548 1.95975 2.00607 2.02940 2.08388 2.09284 2.10262 2.12468 2.13604 2.18535 2.20429 2.21371 2.24869 2.26577 2.32035 2.33539 2.34886 2.42698 2.46011 2.50890 2.51740 2.54557 2.58720 2.59334 2.67805 2.70101 2.92216 2.97559 2.97956 2.98457 2.99040 2.99354 3.01241 3.03588 3.07442 3.08284 3.09537 3.11770 3.13534 3.16466 3.18976 3.20213 3.31184 3.43972 3.54340 3.55915 3.56358 3.57707 3.61059 3.62988 3.64998 3.65582 3.65854 3.67193 3.68172 3.69306 3.70103 3.71812 3.72714 3.75132 3.75319 3.76003 3.76686 3.82640 3.84062 3.95071 4.10115 4.11869 4.23887 4.50154 4.52131 4.78846 4.79242 4.79709 4.81937 4.87900 4.94950 5.12730 5.14171 5.20808 5.21790 5.33480 5.47818 5.48100 5.48962 5.51842 5.54055 5.63589 5.74142 6.15855 6.16263 6.24141 6.25834 6.32586 6.34641 6.41851 6.47084 6.48516 14.39493 49.70004 49.70625 49.73477 49.73985 49.74464 49.77939 66.68211 66.69328 66.70259 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 1.036140 -0.455044 -0.409346 -0.374676 -0.757727 0.336880 0.620831 0.314476 0.336241 0.328996 -0.727912 0.311128 -0.500611 0.482971 0.503382 0.484408 -0.614270 0.338563 -0.627330 0.316346 -0.627737 0.337803 0.346487 1.00000 8.85785777e-01 1.45899981e-01 6.22545753e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2514 0.3708 0.1582 2.2873 23.1921 -39.5614 -50.4621 3.2478 5.9328 -3.5357 45.4692 -17.2843 -28.1849 3.2478 5.9328 -3.5357 194.0554 2.6268 6.9280 -42.2936 -5.4593 69.3920 22.8042 10.1771 -22.5450 26.3634 -381.1379 -387.8364 -275.6035 163.6785 341.0078 -28.6960 -43.9245 66.6264 -3.7021 -318.9787 -328.2297 -101.9373 -52.5892 14.7663 13.7734 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9020693 5.713E-9 5.842E-6 27.1209654,-20.4884981,-6.6324673,-7.1353245,-15.2209596,4.84415 C01 [X(B1F3H13O6)] 0.7850384 -0.1318838 -0.419643 0.000011272 -0.000018292 -0.000012700 -0.000001671 0.000000952 0.000001686 0.000003135 0.000007080 0.000008306 -0.000010076 0.000002721 0.000003486 -0.000006329 0.000004876 0.000001851 0.000008117 0.000007997 0.000004036 -0.000002076 -0.000002087 -0.000007887 -0.000008604 -0.000006754 0.000003512 -0.000000460 -0.000000447 -0.000002771 -0.000003905 0.000010592 -0.000000244 0.000004389 0.000001385 0.000002726 -0.000002964 0.000001976 -0.000000451 0.000003920 -0.000007697 -0.000003843 0.000002699 -0.000001524 0.000000046 -0.000003234 -0.000006953 -0.000000214 -0.000001186 -0.000001089 -0.000000227 -0.000003099 0.000003727 0.000004100 0.000001847 -0.000004129 0.000000617 0.000016906 0.000012551 -0.000008470 -0.000006273 -0.000004248 0.000003849 -0.000004080 -0.000002010 0.000002735 0.000004568 0.000003171 -0.000001185 -0.000002894 -0.000001796 0.000001043 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:-.1205,-.2709,.6008;-.7771,-.4724,1.8125;-.7377,-.9613,-.4451;-.0379,1.0948,.2848;1.2935,-.7881,.7731;-1.5394,2.0223,.1911;1.8632,-1.0616,-.0997;5.713,-.5385,-1.8261;-2.3228,.4074,2.6944;-2.4183,-.4861,-1.32;2.6179,-1.4324,-1.1684;2.191,-1.7788,-1.9589;-2.5219,2.0494,.2326;-2.7857,1.726,1.1776;3.4307,-.9314,-1.4305;-2.8515,1.3634,-.4639;-3.0177,1.0485,2.481;-3.3486,1.4417,3.2957;4.8346,-.1434,-1.8496;4.9452,.7753,-2.1164;-3.0423,.2469,-1.4376;-3.8535,-.0794,-1.8404;1.3948,-1.4262,1.4908; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF33 gas 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:-.1205,-.2709,.6008;-.7771,-.4724,1.8125;-.7377,-.9613,-.4451;-.0379,1.0948,.2848;1.2935,-.7881,.7731;-1.5394,2.0223,.1911;1.8632,-1.0616,-.0997;5.713,-.5385,-1.8261;-2.3228,.4074,2.6944;-2.4183,-.4861,-1.32;2.6179,-1.4324,-1.1684;2.191,-1.7788,-1.9589;-2.5219,2.0494,.2326;-2.7857,1.726,1.1776;3.4307,-.9314,-1.4305;-2.8515,1.3634,-.4639;-3.0177,1.0485,2.481;-3.3486,1.4417,3.2957;4.8346,-.1434,-1.8496;4.9452,.7753,-2.1164;-3.0423,.2469,-1.4376;-3.8535,-.0794,-1.8404;1.3948,-1.4262,1.4908; Optimization basicity/ CONF33 gas 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/gas/CONF33/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3928 1.397 1.4042 1.5155 1.7673 1.0776 0.9657 0.9838 1.3598 0.9634 0.9692 0.9698 0.9629 0.9902 1.0331 1.0317 1.4872 1.6636 1.4937 0.9633 0.9631 0.9627 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 4 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 6 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 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 111.816 111.3593 106.9514 109.7679 109.1839 107.6141 118.185 119.2042 114.0715 112.2603 149.4021 119.8208 121.7102 109.1883 106.5551 105.7976 109.1339 112.4847 109.2789 127.5052 124.6867 107.0509 128.2093 113.8141 109.6742 129.3264 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 10 1 6 1 10 1 6 1 -1 -1 -1 -1 -2 -2 -2 -2 182.0656 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.2628 182.1117 168.3034 181.0938 183.0744 178.692 182.9254 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 3 5 2 2 3 3 4 4 1 1 1 23 23 4 4 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 4 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -56.7216 67.6508 -173.6339 158.135 21.6642 36.9772 -99.4936 -82.1121 141.417 -3.1819 -30.1861 113.9305 107.0695 -108.8139 60.3793 -55.6912 115.4518 -61.3617 -96.6469 86.5397 -30.4089 109.33 80.4914 -139.7697 40.3572 -173.176 -70.8824 75.5844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00045 0.00084 0.00089 0.00096 0.00124 0.00164 0.00202 0.00332 0.00418 0.00493 0.00993 0.01125 0.01233 0.01481 0.01724 0.01976 0.02034 0.02308 0.02753 0.02851 0.03034 0.03146 0.03267 0.03532 0.03575 0.03991 0.04514 0.04643 0.04959 0.05145 0.06484 0.07666 0.08020 0.08889 0.09109 0.09705 0.09799 0.10377 0.10414 0.11286 0.13482 0.15403 0.18052 0.25564 0.28329 0.29438 0.30088 0.33124 0.36214 0.39612 0.40329 0.44627 0.44856 0.50775 0.51105 0.52697 0.53477 0.53738 0.53844 0.53944 0.53963 0.82603 Angle between quadratic step and forces= 81.83 degrees. 1 2 3 0.00222144 0.00000236 0.00000000 0.00000093 0.00000013 0.00000013 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.63197 2.63992 2.65358 2.86379 3.33973 2.03636 1.82498 1.85904 2.56961 1.82063 1.83154 1.83264 1.81953 1.87116 1.95219 1.94957 2.81048 3.14367 2.82260 1.82038 1.82003 1.81929 1.95156 1.94359 1.86665 1.91581 1.90562 1.87822 2.06272 2.08051 1.99092 1.95931 2.60756 2.09127 2.12424 1.90570 1.85974 1.84652 1.90475 1.96323 1.90728 2.22539 2.17619 1.86839 2.23767 1.98643 1.91418 2.25717 3.17764 2.97165 3.17845 2.93745 3.16068 3.19525 3.11876 3.19265 -0.98998 1.18073 -3.03048 2.75998 0.37811 0.64537 -1.73649 -1.43313 2.46819 -0.05553 -0.52685 1.98846 1.86871 -1.89916 1.05382 -0.97200 2.01501 -1.07096 -1.68681 1.51040 -0.53074 1.90817 1.40484 -2.43944 0.70437 -3.02249 -1.23713 1.31920 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00004 0.00004 -0.00010 -0.00028 0.00020 -0.00000 0.00001 -0.00035 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00004 0.00006 0.00005 0.00001 -0.00001 -0.00001 -0.00001 0.00007 -0.00014 0.00002 -0.00003 -0.00007 0.00016 0.00051 -0.00005 -0.00006 0.00008 -0.00027 -0.00051 -0.00009 -0.00005 -0.00003 0.00006 -0.00005 -0.00010 -0.00000 0.00020 -0.00028 0.00009 0.00011 0.00010 0.00005 0.00045 -0.00010 -0.00010 0.00003 -0.00008 0.00003 0.00004 0.00025 -0.00012 0.00001 -0.00003 -0.00004 -0.00269 -0.00269 -0.00274 -0.00274 -0.00276 -0.00275 -0.00000 0.00136 0.00016 0.00124 0.00003 0.00003 0.00006 0.00045 0.00265 -0.00084 0.00136 -0.00027 -0.00015 -0.00025 -0.00013 -0.00023 0.00103 -0.00019 0.00108 0.00006 -0.00004 0.00004 -0.00010 -0.00028 0.00020 -0.00000 0.00001 -0.00035 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00004 0.00006 0.00005 0.00001 -0.00001 -0.00001 -0.00001 0.00007 -0.00014 0.00002 -0.00003 -0.00007 0.00016 0.00051 -0.00005 -0.00006 0.00008 -0.00027 -0.00051 -0.00009 -0.00005 -0.00003 0.00006 -0.00005 -0.00010 -0.00000 0.00020 -0.00028 0.00009 0.00011 0.00010 0.00005 0.00045 -0.00010 -0.00010 0.00003 -0.00008 0.00003 0.00004 0.00025 -0.00012 0.00001 -0.00003 -0.00004 -0.00269 -0.00269 -0.00274 -0.00274 -0.00276 -0.00275 -0.00000 0.00136 0.00016 0.00124 0.00003 0.00003 0.00006 0.00045 0.00265 -0.00084 0.00136 -0.00027 -0.00015 -0.00025 -0.00013 -0.00023 0.00103 -0.00019 0.00108 2.63204 2.63989 2.65362 2.86369 3.33945 2.03656 1.82498 1.85906 2.56925 1.82062 1.83154 1.83262 1.81955 1.87116 1.95217 1.94954 2.81054 3.14373 2.82261 1.82037 1.82002 1.81928 1.95162 1.94345 1.86668 1.91578 1.90554 1.87838 2.06322 2.08046 1.99086 1.95939 2.60729 2.09076 2.12415 1.90564 1.85971 1.84658 1.90470 1.96313 1.90727 2.22558 2.17591 1.86848 2.23778 1.98653 1.91423 2.25762 3.17755 2.97154 3.17848 2.93736 3.16071 3.19529 3.11901 3.19253 -0.98997 1.18070 -3.03052 2.75728 0.37543 0.64263 -1.73923 -1.43589 2.46544 -0.05554 -0.52548 1.98862 1.86995 -1.89913 1.05385 -0.97193 2.01547 -1.06831 -1.68765 1.51176 -0.53100 1.90802 1.40459 -2.43958 0.70414 -3.02146 -1.23732 1.32027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.006516 0.002221 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.858997e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 660.2226110452 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) -0.0199146933 0.000000 1.392781 0.000000 1.396987 2.310315 0.000000 1.404215 2.310042 2.291356 0.000000 1.515455 2.338212 2.374768 2.357185 0.000000 2.727545 3.071388 3.154257 1.767311 4.032606 0.000000 2.247535 3.312866 2.625671 2.900420 1.077594 4.601381 0.000000 6.323958 7.440807 6.610442 6.340134 5.133301 7.951378 4.251484 0.000000 3.113331 1.985160 3.773885 3.391039 4.265892 3.080267 5.242868 9.268448 0.000000 3.002647 3.536506 1.953438 3.277422 4.271972 3.057456 4.489130 8.147298 4.113731 0.000000 3.460959 4.618778 3.464814 3.943602 2.436883 5.573679 1.359777 3.288115 6.535736 5.126617 0.000000 3.764223 4.973918 3.396650 4.273212 3.041482 5.743413 2.019469 3.736383 6.841544 4.829674 0.962855 0.000000 3.359457 3.449670 3.564740 2.661623 4.785470 0.983762 5.386874 8.874113 2.965888 2.974944 6.364222 6.455219 0.000000 3.379809 3.044764 3.748219 2.957296 4.808716 1.616830 5.569082 9.293996 2.062470 3.356547 6.684129 6.847545 1.033053 0.000000 4.144145 5.332275 4.283405 4.367971 3.073101 6.004624 2.060304 2.349435 7.204820 5.867048 0.990173 1.591931 6.861830 7.246186 0.000000 3.355967 3.585438 3.142110 2.923866 4.831109 1.607711 5.314310 8.878294 3.341875 2.083569 6.182795 6.126638 1.031670 1.682324 6.757703 0.000000 3.697171 2.789283 4.218979 3.701936 4.987571 2.894373 5.910652 9.863830 0.969209 4.142708 7.157669 7.405185 2.510631 1.487243 7.797512 2.966363 0.000000 4.540471 3.532206 5.156115 4.488485 5.734518 3.639930 6.705149 10.595656 1.576018 5.087954 7.986730 8.286764 3.230440 2.210058 8.598126 3.793166 0.963303 0.000000 5.529430 6.708983 5.804505 5.461756 4.453518 7.034408 3.568510 0.963438 8.495866 7.280361 2.653192 3.110464 7.953788 8.409977 1.663559 7.954073 9.046185 9.795530 0.000000 5.842940 7.052510 6.172904 5.540726 4.912106 6.994968 4.115828 1.549185 8.723707 7.513168 3.345057 3.759535 7.930886 8.457001 2.382659 7.991581 9.198835 9.925865 0.963118 0.000000 3.599992 4.026421 2.784988 3.565400 4.975652 2.839574 5.250371 8.799073 4.197225 0.969793 5.910190 5.635887 2.511834 3.015408 6.579399 1.493656 3.999843 4.891427 7.897343 8.033696 0.000000 4.464474 4.791983 3.526078 4.522662 5.815851 3.728157 6.056092 9.577602 4.810856 1.579876 6.645430 6.280060 3.256120 3.675314 7.345378 2.231695 4.543728 5.380415 8.688411 8.844479 0.962728 0.000000 2.103123 2.393776 2.917441 3.140480 0.965736 4.710694 1.697734 5.517037 4.316336 4.829566 2.927022 3.557931 5.385506 5.245073 3.594991 5.443680 5.155001 5.829428 4.963525 5.519486 5.573406 6.360509 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:-.0731,-.5236,-.3022;-1.0158,-1.4898,-.6453;-.147,.5936,-1.1377;-.2133,-.1251,1.037;1.2916,-1.1659,-.4491;-1.7785,.5068,1.5604;2.1567,-.5376,-.5833;6.1237,-.0299,.8592;-2.9214,-1.7733,-.1666;-1.5233,1.9796,-1.1067;3.2767,.211,-.7683;3.2165,1.0592,-1.22;-2.7011,.7702,1.3428;-3.1695,-.0743,.976;3.9911,.2566,-.0841;-2.623,1.4686,.5876;-3.6408,-1.3005,.2786;-4.2956,-1.9359,.5876;5.2322,.2966,1.0229;5.2057,.5993,1.9368;-2.2293,2.3483,-.5535;-2.7709,2.9483,-1.0765;1.3041,-1.9352,-1.0328; 1.4011622 0.3735158 0.3487012 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.83D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902069285048 -783.902069285 1 7.815340697646e+02 -3.167119182237e+03 9.414803468352e+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 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= 2.76D+01 1.14D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.93D+00 1.90D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.65D-02 1.79D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 6.93D-05 9.31D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.02D-07 2.57D-05. 46 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 8.09D-11 1.44D-06. 4 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 6.66D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 395 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.300 2.497 61.653 0.250 -0.833 56.266 75.195 2.028 73.094 0.135 -0.426 69.593 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2944S Wed Jun 28 08:51:46 2023 -24.79363 -24.79167 -24.78837 -19.34122 -19.32509 -19.29530 -19.29257 -19.28885 -19.27958 -7.01560 -1.35177 -1.30854 -1.30484 -1.24742 -1.22187 -1.18403 -1.17948 -1.17895 -1.16387 -0.75208 -0.74908 -0.74456 -0.73377 -0.70861 -0.70773 -0.70624 -0.68957 -0.67916 -0.65435 -0.64593 -0.60331 -0.59128 -0.56889 -0.56271 -0.55949 -0.55399 -0.54636 -0.53925 -0.53354 -0.52724 -0.51548 -0.50835 -0.49006 -0.48809 -0.48637 -0.47128 -0.13576 -0.12083 -0.10517 -0.09788 -0.07460 -0.07234 -0.04044 -0.03401 -0.02996 -0.01653 -0.00525 -0.00201 0.00498 0.01185 0.01429 0.01951 0.02767 0.03685 0.03951 0.04428 0.05200 0.05839 0.06450 0.06694 0.07476 0.07738 0.08141 0.09096 0.09347 0.10623 0.11448 0.11758 0.12201 0.12633 0.13409 0.14708 0.14960 0.15640 0.15898 0.16442 0.17838 0.18103 0.19193 0.20126 0.20683 0.22710 0.22838 0.23632 0.24349 0.25699 0.28787 0.30139 0.33371 0.33615 0.34555 0.35576 0.36737 0.36817 0.37528 0.37864 0.38993 0.39730 0.41073 0.41871 0.42132 0.43115 0.44593 0.46333 0.46603 0.48124 0.48797 0.50506 0.52420 0.62710 0.75633 0.76877 0.78798 0.79264 0.80893 0.81829 0.83324 0.84284 0.84492 0.86062 0.87048 0.87490 0.88334 0.88925 0.90128 0.90750 0.91318 0.92812 0.95573 1.00926 1.06291 1.08600 1.11387 1.11813 1.12666 1.12929 1.14083 1.15795 1.18073 1.19598 1.20030 1.22731 1.23404 1.25224 1.25832 1.26712 1.27264 1.28394 1.29113 1.30290 1.30547 1.31768 1.33024 1.34357 1.35739 1.36518 1.38056 1.38961 1.39809 1.42770 1.44715 1.47308 1.48333 1.49463 1.54534 1.56101 1.57759 1.60396 1.67280 1.71166 1.71868 1.73044 1.78625 1.79732 1.83990 1.85089 1.86106 1.87996 1.89970 1.92244 1.93548 1.95975 2.00607 2.02940 2.08388 2.09284 2.10262 2.12468 2.13604 2.18535 2.20429 2.21371 2.24869 2.26577 2.32035 2.33539 2.34886 2.42698 2.46011 2.50890 2.51740 2.54557 2.58720 2.59334 2.67805 2.70101 2.92216 2.97559 2.97956 2.98457 2.99040 2.99354 3.01241 3.03588 3.07442 3.08284 3.09537 3.11770 3.13534 3.16466 3.18976 3.20213 3.31184 3.43972 3.54340 3.55915 3.56358 3.57707 3.61059 3.62988 3.64998 3.65582 3.65854 3.67193 3.68172 3.69306 3.70103 3.71812 3.72714 3.75132 3.75319 3.76003 3.76686 3.82640 3.84062 3.95071 4.10115 4.11869 4.23887 4.50154 4.52131 4.78846 4.79242 4.79709 4.81937 4.87900 4.94950 5.12730 5.14171 5.20808 5.21790 5.33480 5.47818 5.48100 5.48962 5.51842 5.54055 5.63589 5.74142 6.15855 6.16263 6.24141 6.25834 6.32586 6.34641 6.41851 6.47084 6.48516 14.39493 49.70004 49.70625 49.73477 49.73985 49.74464 49.77939 66.68211 66.69328 66.70259 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 1.036140 -0.455044 -0.409346 -0.374676 -0.757727 0.336880 0.620831 0.314476 0.336241 0.328996 -0.727912 0.311128 -0.500611 0.482971 0.503382 0.484408 -0.614270 0.338563 -0.627330 0.316346 -0.627737 0.337803 0.346487 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.036140 -0.455044 -0.409346 -0.374676 0.209591 0.086598 0.803647 0.060535 0.003492 0.039062 1.00000 8.85785862e-01 1.45899727e-01 6.22545831e-02 7.03004251e+01 2.49745054e+00 6.16527340e+01 2.49605059e-01 -8.33194895e-01 5.62663406e+01 -3.9737 0.0006 0.0009 0.0009 1.9423 2.5206 10.8187 18.1440 33.7952 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) 0 1-A -783.9020693 6.885E-10 5.843E-6 0.1723922 0.1923521 -783.7097172 -783.708773 -783.7812507 27.1209646,-20.4884978,-6.6324668,-7.1353253,-15.2209594,4.8441501 C01 [X(B1F3H13O6)] 0.7850386 -0.1318838 -0.4196428 2.1246796 -0.1858186 -0.0907573 -0.2320983 1.818103 0.0710724 0.0720419 -0.0024339 1.7985893 -0.7630658 0.080107 0.3207641 0.0578879 -0.4801691 0.03922 0.3254055 0.0089914 -0.9195247 -0.7796233 -0.040766 -0.2279351 -0.0629559 -0.5739239 -0.2009894 -0.2937643 -0.1653161 -0.777039 -0.6686967 0.1038355 0.0170566 0.2071042 -1.0355174 0.0891913 -0.0323982 0.1252246 -0.4542285 -1.3263573 0.3035347 0.2734834 0.3236758 -0.5432749 -0.165451 0.3353495 -0.1119348 -0.9445825 0.732706 -0.1587669 -0.0059306 -0.1095309 0.4465899 -0.0214311 0.0003215 -0.0229362 0.2857398 0.8624406 -0.1821987 -0.6431875 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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:-.1205,-.2709,.6008;-.7771,-.4724,1.8125;-.7377,-.9613,-.4451;-.0379,1.0948,.2848;1.2935,-.7881,.7731;-1.5394,2.0223,.1911;1.8632,-1.0616,-.0997;5.713,-.5385,-1.8261;-2.3228,.4074,2.6944;-2.4183,-.4861,-1.32;2.6179,-1.4324,-1.1684;2.191,-1.7788,-1.9589;-2.5219,2.0494,.2326;-2.7857,1.726,1.1776;3.4307,-.9314,-1.4305;-2.8515,1.3634,-.4639;-3.0177,1.0485,2.481;-3.3486,1.4417,3.2957;4.8346,-.1434,-1.8496;4.9452,.7753,-2.1164;-3.0423,.2469,-1.4376;-3.8535,-.0794,-1.8404;1.3948,-1.4262,1.4908; 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 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:-.1205,-.2709,.6008;-.7771,-.4724,1.8125;-.7377,-.9613,-.4451;-.0379,1.0948,.2848;1.2935,-.7881,.7731;-1.5394,2.0223,.1911;1.8632,-1.0616,-.0997;5.713,-.5385,-1.8261;-2.3228,.4074,2.6944;-2.4183,-.4861,-1.32;2.6179,-1.4324,-1.1684;2.191,-1.7788,-1.9589;-2.5219,2.0494,.2326;-2.7857,1.726,1.1776;3.4307,-.9314,-1.4305;-2.8515,1.3634,-.4639;-3.0177,1.0485,2.481;-3.3486,1.4417,3.2957;4.8346,-.1434,-1.8496;4.9452,.7753,-2.1164;-3.0423,.2469,-1.4376;-3.8535,-.0794,-1.8404;1.3948,-1.4262,1.4908; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF33 gas 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 46 660.2226110452 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) -0.0199146933 0.000000 1.392781 0.000000 1.396987 2.310315 0.000000 1.404215 2.310042 2.291356 0.000000 1.515455 2.338212 2.374768 2.357185 0.000000 2.727545 3.071388 3.154257 1.767311 4.032606 0.000000 2.247535 3.312866 2.625671 2.900420 1.077594 4.601381 0.000000 6.323958 7.440807 6.610442 6.340134 5.133301 7.951378 4.251484 0.000000 3.113331 1.985160 3.773885 3.391039 4.265892 3.080267 5.242868 9.268448 0.000000 3.002647 3.536506 1.953438 3.277422 4.271972 3.057456 4.489130 8.147298 4.113731 0.000000 3.460959 4.618778 3.464814 3.943602 2.436883 5.573679 1.359777 3.288115 6.535736 5.126617 0.000000 3.764223 4.973918 3.396650 4.273212 3.041482 5.743413 2.019469 3.736383 6.841544 4.829674 0.962855 0.000000 3.359457 3.449670 3.564740 2.661623 4.785470 0.983762 5.386874 8.874113 2.965888 2.974944 6.364222 6.455219 0.000000 3.379809 3.044764 3.748219 2.957296 4.808716 1.616830 5.569082 9.293996 2.062470 3.356547 6.684129 6.847545 1.033053 0.000000 4.144145 5.332275 4.283405 4.367971 3.073101 6.004624 2.060304 2.349435 7.204820 5.867048 0.990173 1.591931 6.861830 7.246186 0.000000 3.355967 3.585438 3.142110 2.923866 4.831109 1.607711 5.314310 8.878294 3.341875 2.083569 6.182795 6.126638 1.031670 1.682324 6.757703 0.000000 3.697171 2.789283 4.218979 3.701936 4.987571 2.894373 5.910652 9.863830 0.969209 4.142708 7.157669 7.405185 2.510631 1.487243 7.797512 2.966363 0.000000 4.540471 3.532206 5.156115 4.488485 5.734518 3.639930 6.705149 10.595656 1.576018 5.087954 7.986730 8.286764 3.230440 2.210058 8.598126 3.793166 0.963303 0.000000 5.529430 6.708983 5.804505 5.461756 4.453518 7.034408 3.568510 0.963438 8.495866 7.280361 2.653192 3.110464 7.953788 8.409977 1.663559 7.954073 9.046185 9.795530 0.000000 5.842940 7.052510 6.172904 5.540726 4.912106 6.994968 4.115828 1.549185 8.723707 7.513168 3.345057 3.759535 7.930886 8.457001 2.382659 7.991581 9.198835 9.925865 0.963118 0.000000 3.599992 4.026421 2.784988 3.565400 4.975652 2.839574 5.250371 8.799073 4.197225 0.969793 5.910190 5.635887 2.511834 3.015408 6.579399 1.493656 3.999843 4.891427 7.897343 8.033696 0.000000 4.464474 4.791983 3.526078 4.522662 5.815851 3.728157 6.056092 9.577602 4.810856 1.579876 6.645430 6.280060 3.256120 3.675314 7.345378 2.231695 4.543728 5.380415 8.688411 8.844479 0.962728 0.000000 2.103123 2.393776 2.917441 3.140480 0.965736 4.710694 1.697734 5.517037 4.316336 4.829566 2.927022 3.557931 5.385506 5.245073 3.594991 5.443680 5.155001 5.829428 4.963525 5.519486 5.573406 6.360509 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:-.0731,-.5236,-.3022;-1.0158,-1.4898,-.6453;-.147,.5936,-1.1377;-.2133,-.1251,1.037;1.2916,-1.1659,-.4491;-1.7785,.5068,1.5604;2.1567,-.5376,-.5833;6.1237,-.0299,.8592;-2.9214,-1.7733,-.1666;-1.5233,1.9796,-1.1067;3.2767,.211,-.7683;3.2165,1.0592,-1.22;-2.7011,.7702,1.3428;-3.1695,-.0743,.976;3.9911,.2566,-.0841;-2.623,1.4686,.5876;-3.6408,-1.3005,.2786;-4.2956,-1.9359,.5876;5.2322,.2966,1.0229;5.2057,.5993,1.9368;-2.2293,2.3483,-.5535;-2.7709,2.9483,-1.0765;1.3041,-1.9352,-1.0328; 1.4011622 0.3735158 0.3487012 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.83D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902069285048 -783.902069285 1 7.815340680192e+02 -3.167119181352e+03 9.414803476954e+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. PT70.200S Wed Jun 28 08:51:57 2023 -24.79363 -24.79167 -24.78837 -19.34122 -19.32509 -19.29530 -19.29257 -19.28885 -19.27958 -7.01560 -1.35177 -1.30854 -1.30484 -1.24742 -1.22187 -1.18403 -1.17948 -1.17895 -1.16387 -0.75208 -0.74908 -0.74456 -0.73377 -0.70861 -0.70773 -0.70624 -0.68957 -0.67916 -0.65435 -0.64593 -0.60331 -0.59128 -0.56889 -0.56271 -0.55949 -0.55399 -0.54636 -0.53925 -0.53354 -0.52724 -0.51548 -0.50835 -0.49006 -0.48809 -0.48637 -0.47128 -0.13576 -0.12083 -0.10517 -0.09788 -0.07460 -0.07234 -0.04044 -0.03401 -0.02996 -0.01653 -0.00525 -0.00201 0.00498 0.01185 0.01429 0.01951 0.02767 0.03685 0.03951 0.04428 0.05200 0.05839 0.06450 0.06694 0.07476 0.07738 0.08141 0.09096 0.09347 0.10623 0.11448 0.11758 0.12201 0.12633 0.13409 0.14708 0.14960 0.15640 0.15898 0.16442 0.17838 0.18103 0.19193 0.20126 0.20683 0.22710 0.22838 0.23632 0.24349 0.25699 0.28787 0.30139 0.33371 0.33615 0.34555 0.35576 0.36737 0.36817 0.37528 0.37864 0.38993 0.39730 0.41073 0.41871 0.42132 0.43115 0.44593 0.46333 0.46603 0.48124 0.48797 0.50506 0.52420 0.62710 0.75633 0.76877 0.78798 0.79264 0.80893 0.81829 0.83324 0.84284 0.84492 0.86062 0.87048 0.87490 0.88334 0.88925 0.90128 0.90750 0.91318 0.92812 0.95573 1.00926 1.06291 1.08600 1.11387 1.11813 1.12666 1.12929 1.14083 1.15795 1.18073 1.19598 1.20030 1.22731 1.23404 1.25224 1.25832 1.26712 1.27264 1.28394 1.29113 1.30290 1.30547 1.31768 1.33024 1.34357 1.35739 1.36518 1.38056 1.38961 1.39809 1.42770 1.44715 1.47308 1.48333 1.49463 1.54534 1.56101 1.57759 1.60396 1.67280 1.71166 1.71868 1.73044 1.78625 1.79732 1.83990 1.85089 1.86106 1.87996 1.89970 1.92244 1.93548 1.95975 2.00607 2.02940 2.08388 2.09284 2.10262 2.12468 2.13604 2.18535 2.20429 2.21371 2.24869 2.26577 2.32035 2.33539 2.34886 2.42698 2.46011 2.50890 2.51740 2.54557 2.58720 2.59334 2.67805 2.70101 2.92216 2.97559 2.97956 2.98457 2.99040 2.99354 3.01241 3.03588 3.07442 3.08284 3.09537 3.11770 3.13534 3.16466 3.18976 3.20213 3.31184 3.43972 3.54340 3.55915 3.56358 3.57707 3.61059 3.62988 3.64998 3.65582 3.65854 3.67193 3.68172 3.69306 3.70103 3.71812 3.72714 3.75132 3.75319 3.76003 3.76686 3.82640 3.84062 3.95071 4.10115 4.11869 4.23887 4.50154 4.52131 4.78846 4.79242 4.79709 4.81937 4.87900 4.94950 5.12730 5.14171 5.20808 5.21790 5.33480 5.47818 5.48100 5.48962 5.51842 5.54055 5.63589 5.74142 6.15855 6.16263 6.24141 6.25834 6.32586 6.34641 6.41851 6.47084 6.48516 14.39493 49.70004 49.70625 49.73477 49.73985 49.74464 49.77939 66.68211 66.69328 66.70259 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 1.036140 -0.455044 -0.409346 -0.374676 -0.757727 0.336880 0.620831 0.314476 0.336241 0.328996 -0.727912 0.311128 -0.500611 0.482971 0.503382 0.484408 -0.614270 0.338563 -0.627330 0.316346 -0.627737 0.337803 0.346487 1.00000 2.2514 0.3708 0.1582 2.2873 23.1921 -39.5614 -50.4621 3.2478 5.9328 -3.5357 45.4692 -17.2843 -28.1849 3.2478 5.9328 -3.5357 194.0554 2.6268 6.9280 -42.2936 -5.4593 69.3920 22.8042 10.1771 -22.5450 26.3634 -381.1378 -387.8364 -275.6035 163.6785 341.0079 -28.6960 -43.9245 66.6264 -3.7021 -318.9787 -328.2297 -101.9373 -52.5892 14.7663 13.7734 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF33 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9020693 RMSD=6.675e-10 Dipole=0.7850384,-0.1318838,-0.419643 Quadrupole=27.1209658,-20.4884983,-6.6324675,-7.1353242,-15.2209601,4.8441501 PG=C01 [X(B1F3H13O6)] 0 -0.1205439789 -0.2708679202 0.6008249844 0 -0.7770607314 -0.4723656246 1.8125272402 0 -0.7376869194 -0.9613226428 -0.4451101325 0 -0.0379035493 1.0948351581 0.2848419735 0 1.293462065 -0.7880954628 0.773063604 0 -1.5393868377 2.0222759356 0.1910928425 0 1.863236876 -1.0615990765 -0.0997260152 0 5.7130463303 -0.5384814061 -1.8261188447 0 -2.3227897351 0.4073691843 2.6943711381 0 -2.4183490458 -0.4861098398 -1.32002116 0 2.617893822 -1.4324000327 -1.1683667759 0 2.1910459556 -1.7788242626 -1.9588613621 0 -2.5218984342 2.0494417404 0.2325735763 0 -2.7856737648 1.7260187769 1.1775706141 0 3.4307369251 -0.9313611349 -1.4304522895 0 -2.8514900395 1.3634005021 -0.463889292 0 -3.0176625621 1.0484621213 2.4810235806 0 -3.3485831746 1.4417421974 3.2957479286 0 4.8346356519 -0.1434410353 -1.8495934935 0 4.9452221541 0.7753480821 -2.1164142957 0 -3.042286397 0.2469472877 -1.4376125504 0 -3.8535339408 -0.0793591824 -1.8404117284 0 1.3947828038 -1.4261913147 1.4908472057 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 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:-.1205,-.2709,.6008;-.7771,-.4724,1.8125;-.7377,-.9613,-.4451;-.0379,1.0948,.2848;1.2935,-.7881,.7731;-1.5394,2.0223,.1911;1.8632,-1.0616,-.0997;5.713,-.5385,-1.8261;-2.3228,.4074,2.6944;-2.4183,-.4861,-1.32;2.6179,-1.4324,-1.1684;2.191,-1.7788,-1.9589;-2.5219,2.0494,.2326;-2.7857,1.726,1.1776;3.4307,-.9314,-1.4305;-2.8515,1.3634,-.4639;-3.0177,1.0485,2.481;-3.3486,1.4417,3.2957;4.8346,-.1434,-1.8496;4.9452,.7753,-2.1164;-3.0423,.2469,-1.4376;-3.8535,-.0794,-1.8404;1.3948,-1.4262,1.4908; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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/ CONF33 gas 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 46 660.2226110452 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) -0.0199146933 0.000000 1.392781 0.000000 1.396987 2.310315 0.000000 1.404215 2.310042 2.291356 0.000000 1.515455 2.338212 2.374768 2.357185 0.000000 2.727545 3.071388 3.154257 1.767311 4.032606 0.000000 2.247535 3.312866 2.625671 2.900420 1.077594 4.601381 0.000000 6.323958 7.440807 6.610442 6.340134 5.133301 7.951378 4.251484 0.000000 3.113331 1.985160 3.773885 3.391039 4.265892 3.080267 5.242868 9.268448 0.000000 3.002647 3.536506 1.953438 3.277422 4.271972 3.057456 4.489130 8.147298 4.113731 0.000000 3.460959 4.618778 3.464814 3.943602 2.436883 5.573679 1.359777 3.288115 6.535736 5.126617 0.000000 3.764223 4.973918 3.396650 4.273212 3.041482 5.743413 2.019469 3.736383 6.841544 4.829674 0.962855 0.000000 3.359457 3.449670 3.564740 2.661623 4.785470 0.983762 5.386874 8.874113 2.965888 2.974944 6.364222 6.455219 0.000000 3.379809 3.044764 3.748219 2.957296 4.808716 1.616830 5.569082 9.293996 2.062470 3.356547 6.684129 6.847545 1.033053 0.000000 4.144145 5.332275 4.283405 4.367971 3.073101 6.004624 2.060304 2.349435 7.204820 5.867048 0.990173 1.591931 6.861830 7.246186 0.000000 3.355967 3.585438 3.142110 2.923866 4.831109 1.607711 5.314310 8.878294 3.341875 2.083569 6.182795 6.126638 1.031670 1.682324 6.757703 0.000000 3.697171 2.789283 4.218979 3.701936 4.987571 2.894373 5.910652 9.863830 0.969209 4.142708 7.157669 7.405185 2.510631 1.487243 7.797512 2.966363 0.000000 4.540471 3.532206 5.156115 4.488485 5.734518 3.639930 6.705149 10.595656 1.576018 5.087954 7.986730 8.286764 3.230440 2.210058 8.598126 3.793166 0.963303 0.000000 5.529430 6.708983 5.804505 5.461756 4.453518 7.034408 3.568510 0.963438 8.495866 7.280361 2.653192 3.110464 7.953788 8.409977 1.663559 7.954073 9.046185 9.795530 0.000000 5.842940 7.052510 6.172904 5.540726 4.912106 6.994968 4.115828 1.549185 8.723707 7.513168 3.345057 3.759535 7.930886 8.457001 2.382659 7.991581 9.198835 9.925865 0.963118 0.000000 3.599992 4.026421 2.784988 3.565400 4.975652 2.839574 5.250371 8.799073 4.197225 0.969793 5.910190 5.635887 2.511834 3.015408 6.579399 1.493656 3.999843 4.891427 7.897343 8.033696 0.000000 4.464474 4.791983 3.526078 4.522662 5.815851 3.728157 6.056092 9.577602 4.810856 1.579876 6.645430 6.280060 3.256120 3.675314 7.345378 2.231695 4.543728 5.380415 8.688411 8.844479 0.962728 0.000000 2.103123 2.393776 2.917441 3.140480 0.965736 4.710694 1.697734 5.517037 4.316336 4.829566 2.927022 3.557931 5.385506 5.245073 3.594991 5.443680 5.155001 5.829428 4.963525 5.519486 5.573406 6.360509 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:-.0731,-.5236,-.3022;-1.0158,-1.4898,-.6453;-.147,.5936,-1.1377;-.2133,-.1251,1.037;1.2916,-1.1659,-.4491;-1.7785,.5068,1.5604;2.1567,-.5376,-.5833;6.1237,-.0299,.8592;-2.9214,-1.7733,-.1666;-1.5233,1.9796,-1.1067;3.2767,.211,-.7683;3.2165,1.0592,-1.22;-2.7011,.7702,1.3428;-3.1695,-.0743,.976;3.9911,.2566,-.0841;-2.623,1.4686,.5876;-3.6408,-1.3005,.2786;-4.2956,-1.9359,.5876;5.2322,.2966,1.0229;5.2057,.5993,1.9368;-2.2293,2.3483,-.5535;-2.7709,2.9483,-1.0765;1.3041,-1.9352,-1.0328; 1.4011622 0.3735158 0.3487012 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.83D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902069285048 -783.902069285 1 7.815340680192e+02 -3.167119181352e+03 9.414803476954e+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. PT844.600S Wed Jun 28 08:54:09 2023 -24.79363 -24.79167 -24.78837 -19.34122 -19.32509 -19.29530 -19.29257 -19.28885 -19.27958 -7.01560 -1.35177 -1.30854 -1.30484 -1.24742 -1.22187 -1.18403 -1.17948 -1.17895 -1.16387 -0.75208 -0.74908 -0.74456 -0.73377 -0.70861 -0.70773 -0.70624 -0.68957 -0.67916 -0.65435 -0.64593 -0.60331 -0.59128 -0.56889 -0.56271 -0.55949 -0.55399 -0.54636 -0.53925 -0.53354 -0.52724 -0.51548 -0.50835 -0.49006 -0.48809 -0.48637 -0.47128 -0.13576 -0.12083 -0.10517 -0.09788 -0.07460 -0.07234 -0.04044 -0.03401 -0.02996 -0.01653 -0.00525 -0.00201 0.00498 0.01185 0.01429 0.01951 0.02767 0.03685 0.03951 0.04428 0.05200 0.05839 0.06450 0.06694 0.07476 0.07738 0.08141 0.09096 0.09347 0.10623 0.11448 0.11758 0.12201 0.12633 0.13409 0.14708 0.14960 0.15640 0.15898 0.16442 0.17838 0.18103 0.19193 0.20126 0.20683 0.22710 0.22838 0.23632 0.24349 0.25699 0.28787 0.30139 0.33371 0.33615 0.34555 0.35576 0.36737 0.36817 0.37528 0.37864 0.38993 0.39730 0.41073 0.41871 0.42132 0.43115 0.44593 0.46333 0.46603 0.48124 0.48797 0.50506 0.52420 0.62710 0.75633 0.76877 0.78798 0.79264 0.80893 0.81829 0.83324 0.84284 0.84492 0.86062 0.87048 0.87490 0.88334 0.88925 0.90128 0.90750 0.91318 0.92812 0.95573 1.00926 1.06291 1.08600 1.11387 1.11813 1.12666 1.12929 1.14083 1.15795 1.18073 1.19598 1.20030 1.22731 1.23404 1.25224 1.25832 1.26712 1.27264 1.28394 1.29113 1.30290 1.30547 1.31768 1.33024 1.34357 1.35739 1.36518 1.38056 1.38961 1.39809 1.42770 1.44715 1.47308 1.48333 1.49463 1.54534 1.56101 1.57759 1.60396 1.67280 1.71166 1.71868 1.73044 1.78625 1.79732 1.83990 1.85089 1.86106 1.87996 1.89970 1.92244 1.93548 1.95975 2.00607 2.02940 2.08388 2.09284 2.10262 2.12468 2.13604 2.18535 2.20429 2.21371 2.24869 2.26577 2.32035 2.33539 2.34886 2.42698 2.46011 2.50890 2.51740 2.54557 2.58720 2.59334 2.67805 2.70101 2.92216 2.97559 2.97956 2.98457 2.99040 2.99354 3.01241 3.03588 3.07442 3.08284 3.09537 3.11770 3.13534 3.16466 3.18976 3.20213 3.31184 3.43972 3.54340 3.55915 3.56358 3.57707 3.61059 3.62988 3.64998 3.65582 3.65854 3.67193 3.68172 3.69306 3.70103 3.71812 3.72714 3.75132 3.75319 3.76003 3.76686 3.82640 3.84062 3.95071 4.10115 4.11869 4.23887 4.50154 4.52131 4.78846 4.79242 4.79709 4.81937 4.87900 4.94950 5.12730 5.14171 5.20808 5.21790 5.33480 5.47818 5.48100 5.48962 5.51842 5.54055 5.63589 5.74142 6.15855 6.16263 6.24141 6.25834 6.32586 6.34641 6.41851 6.47084 6.48516 14.39493 49.70004 49.70625 49.73477 49.73985 49.74464 49.77939 66.68211 66.69328 66.70259 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 1.036140 -0.455044 -0.409346 -0.374676 -0.757727 0.336880 0.620831 0.314476 0.336241 0.328996 -0.727912 0.311128 -0.500611 0.482971 0.503382 0.484408 -0.614270 0.338563 -0.627330 0.316346 -0.627737 0.337803 0.346487 1.00000 2.2514 0.3708 0.1582 2.2873 23.1921 -39.5614 -50.4621 3.2478 5.9328 -3.5357 45.4692 -17.2843 -28.1849 3.2478 5.9328 -3.5357 194.0554 2.6268 6.9280 -42.2936 -5.4593 69.3920 22.8042 10.1771 -22.5450 26.3634 -381.1378 -387.8364 -275.6035 163.6785 341.0079 -28.6960 -43.9245 66.6264 -3.7021 -318.9787 -328.2297 -101.9373 -52.5892 14.7663 13.7734 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF33 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9020693 RMSD=6.674e-10 Dipole=0.7850384,-0.1318838,-0.419643 Quadrupole=27.1209658,-20.4884983,-6.6324675,-7.1353242,-15.2209601,4.8441501 PG=C01 [X(B1F3H13O6)] 0 -0.1205439789 -0.2708679202 0.6008249844 0 -0.7770607314 -0.4723656246 1.8125272402 0 -0.7376869194 -0.9613226428 -0.4451101325 0 -0.0379035493 1.0948351581 0.2848419735 0 1.293462065 -0.7880954628 0.773063604 0 -1.5393868377 2.0222759356 0.1910928425 0 1.863236876 -1.0615990765 -0.0997260152 0 5.7130463303 -0.5384814061 -1.8261188447 0 -2.3227897351 0.4073691843 2.6943711381 0 -2.4183490458 -0.4861098398 -1.32002116 0 2.617893822 -1.4324000327 -1.1683667759 0 2.1910459556 -1.7788242626 -1.9588613621 0 -2.5218984342 2.0494417404 0.2325735763 0 -2.7856737648 1.7260187769 1.1775706141 0 3.4307369251 -0.9313611349 -1.4304522895 0 -2.8514900395 1.3634005021 -0.463889292 0 -3.0176625621 1.0484621213 2.4810235806 0 -3.3485831746 1.4417421974 3.2957479286 0 4.8346356519 -0.1434410353 -1.8495934935 0 4.9452221541 0.7753480821 -2.1164142957 0 -3.042286397 0.2469472877 -1.4376125504 0 -3.8535339408 -0.0793591824 -1.8404117284 0 1.3947828038 -1.4261913147 1.4908472057 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 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:-.1205,-.2709,.6008;-.7771,-.4724,1.8125;-.7377,-.9613,-.4451;-.0379,1.0948,.2848;1.2935,-.7881,.7731;-1.5394,2.0223,.1911;1.8632,-1.0616,-.0997;5.713,-.5385,-1.8261;-2.3228,.4074,2.6944;-2.4183,-.4861,-1.32;2.6179,-1.4324,-1.1684;2.191,-1.7788,-1.9589;-2.5219,2.0494,.2326;-2.7857,1.726,1.1776;3.4307,-.9314,-1.4305;-2.8515,1.3634,-.4639;-3.0177,1.0485,2.481;-3.3486,1.4417,3.2957;4.8346,-.1434,-1.8496;4.9452,.7753,-2.1164;-3.0423,.2469,-1.4376;-3.8535,-.0794,-1.8404;1.3948,-1.4262,1.4908; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF33 gas 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 46 660.2226110452 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) -0.0199146933 0.000000 1.392781 0.000000 1.396987 2.310315 0.000000 1.404215 2.310042 2.291356 0.000000 1.515455 2.338212 2.374768 2.357185 0.000000 2.727545 3.071388 3.154257 1.767311 4.032606 0.000000 2.247535 3.312866 2.625671 2.900420 1.077594 4.601381 0.000000 6.323958 7.440807 6.610442 6.340134 5.133301 7.951378 4.251484 0.000000 3.113331 1.985160 3.773885 3.391039 4.265892 3.080267 5.242868 9.268448 0.000000 3.002647 3.536506 1.953438 3.277422 4.271972 3.057456 4.489130 8.147298 4.113731 0.000000 3.460959 4.618778 3.464814 3.943602 2.436883 5.573679 1.359777 3.288115 6.535736 5.126617 0.000000 3.764223 4.973918 3.396650 4.273212 3.041482 5.743413 2.019469 3.736383 6.841544 4.829674 0.962855 0.000000 3.359457 3.449670 3.564740 2.661623 4.785470 0.983762 5.386874 8.874113 2.965888 2.974944 6.364222 6.455219 0.000000 3.379809 3.044764 3.748219 2.957296 4.808716 1.616830 5.569082 9.293996 2.062470 3.356547 6.684129 6.847545 1.033053 0.000000 4.144145 5.332275 4.283405 4.367971 3.073101 6.004624 2.060304 2.349435 7.204820 5.867048 0.990173 1.591931 6.861830 7.246186 0.000000 3.355967 3.585438 3.142110 2.923866 4.831109 1.607711 5.314310 8.878294 3.341875 2.083569 6.182795 6.126638 1.031670 1.682324 6.757703 0.000000 3.697171 2.789283 4.218979 3.701936 4.987571 2.894373 5.910652 9.863830 0.969209 4.142708 7.157669 7.405185 2.510631 1.487243 7.797512 2.966363 0.000000 4.540471 3.532206 5.156115 4.488485 5.734518 3.639930 6.705149 10.595656 1.576018 5.087954 7.986730 8.286764 3.230440 2.210058 8.598126 3.793166 0.963303 0.000000 5.529430 6.708983 5.804505 5.461756 4.453518 7.034408 3.568510 0.963438 8.495866 7.280361 2.653192 3.110464 7.953788 8.409977 1.663559 7.954073 9.046185 9.795530 0.000000 5.842940 7.052510 6.172904 5.540726 4.912106 6.994968 4.115828 1.549185 8.723707 7.513168 3.345057 3.759535 7.930886 8.457001 2.382659 7.991581 9.198835 9.925865 0.963118 0.000000 3.599992 4.026421 2.784988 3.565400 4.975652 2.839574 5.250371 8.799073 4.197225 0.969793 5.910190 5.635887 2.511834 3.015408 6.579399 1.493656 3.999843 4.891427 7.897343 8.033696 0.000000 4.464474 4.791983 3.526078 4.522662 5.815851 3.728157 6.056092 9.577602 4.810856 1.579876 6.645430 6.280060 3.256120 3.675314 7.345378 2.231695 4.543728 5.380415 8.688411 8.844479 0.962728 0.000000 2.103123 2.393776 2.917441 3.140480 0.965736 4.710694 1.697734 5.517037 4.316336 4.829566 2.927022 3.557931 5.385506 5.245073 3.594991 5.443680 5.155001 5.829428 4.963525 5.519486 5.573406 6.360509 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:-.0731,-.5236,-.3022;-1.0158,-1.4898,-.6453;-.147,.5936,-1.1377;-.2133,-.1251,1.037;1.2916,-1.1659,-.4491;-1.7785,.5068,1.5604;2.1567,-.5376,-.5833;6.1237,-.0299,.8592;-2.9214,-1.7733,-.1666;-1.5233,1.9796,-1.1067;3.2767,.211,-.7683;3.2165,1.0592,-1.22;-2.7011,.7702,1.3428;-3.1695,-.0743,.976;3.9911,.2566,-.0841;-2.623,1.4686,.5876;-3.6408,-1.3005,.2786;-4.2956,-1.9359,.5876;5.2322,.2966,1.0229;5.2057,.5993,1.9368;-2.2293,2.3483,-.5535;-2.7709,2.9483,-1.0765;1.3041,-1.9352,-1.0328; 1.4011622 0.3735158 0.3487012 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 5.43D-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= 549 549 549 549 549 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.907565977927 -783.925740134502 -0.018174156575 -783.944065151165 -0.018325016663 -783.944268590476 -0.000203439311 -783.944280408740 -0.000011818263 -783.944281341327 -0.000000932587 -783.944281386896 -0.000000045569 -783.944281394751 -0.000000007855 -783.944281394785 -0.000000000035 -783.944281395 9 7.814114712729e+02 -3.167255389878e+03 9.416969408588e+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. PT929.600S Wed Jun 28 08:56:18 2023 -24.79135 -24.78873 -24.78563 -19.34016 -19.32327 -19.29425 -19.29171 -19.28877 -19.27904 -7.00438 -1.34698 -1.30455 -1.30084 -1.24527 -1.21954 -1.18206 -1.17839 -1.17708 -1.16249 -0.74885 -0.74667 -0.74258 -0.73118 -0.70638 -0.70563 -0.70527 -0.68801 -0.67547 -0.65073 -0.64218 -0.60251 -0.59000 -0.56691 -0.56114 -0.55810 -0.55285 -0.54550 -0.53831 -0.53261 -0.52612 -0.51427 -0.50782 -0.48994 -0.48889 -0.48648 -0.47190 -0.13584 -0.12073 -0.10520 -0.09813 -0.07524 -0.07317 -0.04147 -0.03544 -0.03087 -0.01762 -0.00716 -0.00499 0.00425 0.00971 0.01181 0.01888 0.02552 0.03126 0.03642 0.04162 0.04996 0.05629 0.06116 0.06464 0.06913 0.07500 0.07888 0.08726 0.08747 0.09956 0.10618 0.10707 0.11478 0.12268 0.13171 0.14008 0.14226 0.14975 0.15526 0.15870 0.17305 0.17541 0.18599 0.18899 0.19808 0.20857 0.22156 0.22779 0.22889 0.24566 0.26141 0.26855 0.29338 0.30034 0.31212 0.32312 0.33528 0.34679 0.35299 0.35751 0.35932 0.36348 0.37442 0.37723 0.38330 0.39036 0.39751 0.40478 0.40806 0.41844 0.43716 0.44899 0.46240 0.46811 0.48722 0.49639 0.49871 0.50510 0.51752 0.53360 0.54390 0.55294 0.55799 0.57980 0.58712 0.59824 0.61040 0.61863 0.62146 0.65007 0.66526 0.66866 0.67343 0.68814 0.69116 0.71668 0.72603 0.73487 0.73909 0.74699 0.76733 0.78840 0.79202 0.80637 0.81608 0.83289 0.83734 0.84952 0.85977 0.87492 0.88607 0.88880 0.89953 0.90636 0.91261 0.92576 0.92711 0.93691 0.95663 0.96423 0.97743 0.98017 0.98999 1.00190 1.00515 1.01299 1.02304 1.03102 1.03662 1.05365 1.05904 1.06398 1.07246 1.08194 1.09592 1.10162 1.11128 1.12201 1.12844 1.13516 1.15111 1.16459 1.17702 1.18008 1.19612 1.20280 1.20843 1.21377 1.22478 1.22749 1.23986 1.25151 1.25389 1.26105 1.27661 1.29147 1.30375 1.31531 1.32023 1.34134 1.35781 1.36271 1.36879 1.37982 1.39621 1.40746 1.41947 1.43429 1.44375 1.44491 1.46670 1.47752 1.49051 1.50645 1.50796 1.52685 1.53837 1.55866 1.57957 1.59381 1.60210 1.61469 1.63816 1.66869 1.68207 1.70659 1.70889 1.75602 1.78471 1.80126 1.85762 1.87859 1.89292 1.90999 1.97342 2.03644 2.03800 2.09155 2.10120 2.11818 2.13826 2.14753 2.18667 2.19297 2.35441 2.42566 2.45692 2.47033 2.54120 2.55313 2.57704 2.58976 2.59408 2.61556 2.63079 2.65381 2.66722 2.68680 2.71434 2.75258 2.80133 2.82306 2.83590 2.89001 2.90619 2.92344 2.99119 3.00254 3.01306 3.03339 3.04079 3.10612 3.11655 3.11983 3.13673 3.14824 3.15616 3.17690 3.19229 3.19750 3.21557 3.22544 3.23239 3.24802 3.25732 3.27452 3.28561 3.29401 3.30295 3.32935 3.34266 3.36356 3.38033 3.39824 3.40955 3.47342 3.55526 3.62184 3.62569 3.64257 3.66361 3.67421 3.79059 3.80669 3.81071 3.82113 3.85546 3.87451 3.89347 3.90222 3.92261 3.93540 3.96706 3.98386 4.04091 4.06222 4.11017 4.13259 4.14448 4.15810 4.16683 4.20591 4.20868 4.39228 4.41962 4.44347 4.46361 4.49301 4.49779 4.51653 4.52912 4.54136 4.56914 4.58018 4.59373 4.60941 4.61997 4.63335 4.64327 4.65267 4.66566 4.70201 4.74640 4.75099 4.77205 4.78416 4.83363 4.83515 4.83993 4.85311 4.85383 4.87502 4.91527 4.91607 4.92327 4.93104 4.96498 4.98286 4.99496 5.01969 5.04301 5.06327 5.06617 5.07149 5.08863 5.09089 5.09974 5.11347 5.12357 5.13159 5.13917 5.16507 5.19092 5.21752 5.23419 5.24795 5.27960 5.30103 5.30757 5.31080 5.32373 5.32566 5.34483 5.36184 5.37458 5.41015 5.43677 5.43952 5.44323 5.45234 5.48029 5.49313 5.56167 5.59704 5.61675 5.64626 5.64802 5.66437 5.67976 5.72328 5.73038 5.78608 6.03769 6.25959 6.27895 6.32677 6.39126 6.41928 6.44665 6.50242 6.51123 6.51253 6.51615 6.52944 6.53963 6.54794 6.57124 6.61827 6.62042 6.65565 6.66646 6.73620 6.75516 6.76993 6.79238 6.81367 6.85800 6.86783 6.87494 6.88132 6.88747 6.89891 6.91165 6.94015 6.97425 7.02283 7.04263 7.09381 7.21415 7.21938 7.28376 7.32396 7.32928 7.55669 7.89072 7.90916 14.18524 14.19332 14.20154 14.20274 14.22175 14.22427 14.23763 14.24232 14.24575 14.26570 14.27342 14.28981 14.29969 14.31252 14.32354 14.34475 14.35456 14.46587 14.53204 14.53799 14.54168 14.55375 14.60083 14.67607 14.78614 14.80990 14.88625 14.90759 14.91360 14.94922 15.87055 19.20301 19.20992 19.21633 19.23023 19.23930 19.25320 19.26989 19.27461 19.35387 19.37042 19.40718 19.41970 19.47285 19.48413 19.49894 49.80916 49.82893 49.86391 49.87433 49.89587 49.96859 66.84553 66.93238 66.94579 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 1.189673 -0.374103 -0.452436 -0.410226 -0.870660 0.332597 0.663425 0.253565 0.338986 0.323274 -0.652864 0.239750 -0.575990 0.553497 0.474534 0.538062 -0.583606 0.278270 -0.498084 0.254075 -0.568054 0.271713 0.274602 1.00000 2.1705 0.4300 0.2152 2.2231 23.0401 -39.4218 -50.1327 2.7954 5.3607 -3.2497 45.2116 -17.2503 -27.9613 2.7954 5.3607 -3.2497 187.0061 3.4806 7.1596 -41.9078 -4.9729 67.6464 21.9058 10.0627 -21.9049 25.3692 -403.5214 -386.8045 -274.3049 157.4695 324.0112 -31.2843 -42.1413 63.0434 -2.6694 -320.3113 -329.6717 -102.2374 -50.1890 13.5875 13.0746 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF33 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9442814 RMSD=6.483e-09 Dipole=0.7542302,-0.1006671,-0.4312721 Quadrupole=26.9338757,-20.0999219,-6.8339538,-7.5192054,-14.9189563,4.703219 PG=C01 [X(B1F3H13O6)] 0 -0.1205439789 -0.2708679202 0.6008249844 0 -0.7770607314 -0.4723656246 1.8125272402 0 -0.7376869194 -0.9613226428 -0.4451101325 0 -0.0379035493 1.0948351581 0.2848419735 0 1.293462065 -0.7880954628 0.773063604 0 -1.5393868377 2.0222759356 0.1910928425 0 1.863236876 -1.0615990765 -0.0997260152 0 5.7130463303 -0.5384814061 -1.8261188447 0 -2.3227897351 0.4073691843 2.6943711381 0 -2.4183490458 -0.4861098398 -1.32002116 0 2.617893822 -1.4324000327 -1.1683667759 0 2.1910459556 -1.7788242626 -1.9588613621 0 -2.5218984342 2.0494417404 0.2325735763 0 -2.7856737648 1.7260187769 1.1775706141 0 3.4307369251 -0.9313611349 -1.4304522895 0 -2.8514900395 1.3634005021 -0.463889292 0 -3.0176625621 1.0484621213 2.4810235806 0 -3.3485831746 1.4417421974 3.2957479286 0 4.8346356519 -0.1434410353 -1.8495934935 0 4.9452221541 0.7753480821 -2.1164142957 0 -3.042286397 0.2469472877 -1.4376125504 0 -3.8535339408 -0.0793591824 -1.8404117284 0 1.3947828038 -1.4261913147 1.4908472057