Gaussian 16 GINC-CIBELES2-143 LAMSABHI Optimization 6Agua-BF3 CONF75 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.0377,-.6246,.7997;.757,-1.3731,1.6589;-1.3679,-.9564,.8808;.1468,.7451,1.0734;.428,-.9153,-.6065;1.397,-.693,-.8176;-.2266,-.7381,-1.393;-2.6257,1.7323,-1.1051;-1.4796,1.7829,.7683;2.9102,.9474,1.8865;-1.1638,-.568,-2.483;-1.7661,-1.3161,-2.4996;2.8979,-.3778,-.9376;3.1632,-.1541,-.0139;-1.738,.2417,-2.3666;3.4172,-1.1461,-1.1841;-2.392,2.0206,.5562;-2.9117,1.3639,1.0268;-2.6972,1.4884,-2.0577;-2.5223,2.2881,-2.5562;3.2559,.0726,1.6911;2.5507,-.5256,1.9717; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212254/Gau-12555.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212254/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF75/ #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 6Agua-BF3 CONF75 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 1 5 5 6 7 8 8 9 10 11 11 13 13 14 15 17 19 21 2 3 4 5 6 7 13 11 17 19 17 21 12 15 14 16 21 19 18 20 22 1.3893 1.3733 1.4089 1.5096 1.0164 1.0386 1.5383 1.4476 1.7023 0.9858 0.9664 0.9607 0.9606 0.9993 0.9868 0.9596 1.7225 1.6031 0.9607 0.9585 0.9664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 8 8 9 8 8 15 10 10 14 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 9 18 18 15 20 20 14 22 22 112.795 109.1927 107.2066 110.5024 107.8963 109.132 116.4601 118.5688 113.968 109.1097 112.3039 105.8316 103.6391 112.5808 106.0456 107.5865 106.7439 103.5981 109.5822 106.4351 116.0638 107.5665 104.0025 99.594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 17 13 11 5 5 17 13 11 6 7 8 14 15 6 7 8 14 15 13 11 19 21 19 13 11 19 21 19 22 9 5 1 1 22 9 5 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.6732 174.2362 166.6048 176.2455 179.1399 182.7604 179.1064 176.4423 183.4025 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 6 16 16 9 9 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 19 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 15 20 15 20 -59.7439 158.2871 178.5063 36.5373 58.4007 -83.5683 -77.998 38.6827 137.4147 -105.9047 6.2895 118.9712 150.3704 -96.9479 -16.1247 104.5024 101.1118 -138.2611 -77.4017 28.9348 166.8173 -86.8462 31.5797 -93.762 -78.1167 156.5416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 671.2357431025 22 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= 292 RedAO= T EigKep= 2.23D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 35 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00126 0.00155 0.00370 0.00536 0.00643 0.01006 0.01090 0.01584 0.01689 0.02018 0.02415 0.02550 0.02729 0.03085 0.03776 0.03836 0.04359 0.04771 0.05301 0.06179 0.06528 0.07059 0.07474 0.07686 0.08072 0.08668 0.09674 0.09930 0.11097 0.12274 0.12575 0.13475 0.14025 0.15016 0.15819 0.16160 0.17152 0.23722 0.25080 0.25702 0.29310 0.35782 0.36652 0.41041 0.43230 0.44636 0.47798 0.50010 0.50401 0.51637 0.54180 0.55322 0.55393 0.55542 0.55744 0.56719 0.59791 1.28291 3.04070 -2.32318844e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 2.64060 2.60813 2.68007 2.86778 1.90984 1.93206 2.98303 2.87329 3.25722 1.86632 1.83626 1.81919 1.81845 1.87731 1.86672 1.81779 3.27107 3.14425 1.82239 1.81613 1.83739 1.98363 1.90429 1.86865 1.92999 1.87909 1.89527 1.99958 2.02357 1.95465 2.00161 2.00205 1.85542 1.83947 2.08599 1.86713 1.85139 1.91816 1.80171 1.92106 1.87163 2.16674 2.03051 1.83852 1.75128 3.01515 3.17142 2.96283 2.86677 3.05504 3.16554 3.14756 3.10182 3.08358 3.22386 -0.98637 2.97782 -3.12547 0.83872 1.06753 -1.25146 -1.65323 0.50617 2.27874 -1.84504 0.16179 2.23684 2.49416 -1.71397 -0.30721 1.94381 1.87914 -2.15302 -1.61025 0.30851 2.49534 -1.86909 0.71690 -1.66170 -1.18632 2.71826 -0.00000 0.00003 -0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00007 0.00005 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 -0.00003 -0.00001 0.00005 0.00008 0.00002 0.00004 -0.00014 -0.00004 -0.00002 0.00001 0.00005 -0.00010 -0.00001 0.00001 -0.00000 0.00004 0.00002 -0.00005 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00002 -0.00002 -0.00010 -0.00015 -0.00009 -0.00014 -0.00002 0.00010 -0.00000 0.00012 0.00015 0.00019 0.00009 0.00013 0.00010 0.00005 -0.00003 -0.00008 0.00017 0.00010 0.00025 0.00018 -0.00004 0.00004 0.00001 0.00005 0.00003 0.00001 -0.00013 -0.00004 -0.00005 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00007 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00008 0.00001 0.00007 0.00014 0.00002 -0.00007 -0.00017 -0.00000 -0.00010 -0.00004 0.00010 -0.00017 -0.00003 0.00007 0.00003 -0.00001 0.00020 -0.00013 0.00006 0.00002 -0.00005 -0.00008 -0.00009 0.00005 -0.00004 -0.00006 -0.00005 -0.00007 -0.00002 -0.00004 0.00019 0.00014 0.00020 0.00015 -0.00005 0.00012 -0.00003 0.00014 0.00008 0.00003 -0.00000 -0.00004 0.00010 0.00002 -0.00007 -0.00015 -0.00012 -0.00022 -0.00005 -0.00015 -0.00007 0.00005 0.00005 0.00006 0.00004 0.00000 -0.00019 0.00001 -0.00006 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00011 0.00001 0.00001 0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00003 -0.00003 -0.00004 0.00007 -0.00001 -0.00005 -0.00011 0.00001 0.00012 0.00021 0.00004 -0.00004 -0.00031 -0.00004 -0.00012 -0.00003 0.00015 -0.00027 -0.00005 0.00007 0.00003 0.00003 0.00023 -0.00017 0.00004 0.00004 -0.00007 -0.00009 -0.00006 0.00004 -0.00006 -0.00008 -0.00009 -0.00010 -0.00004 -0.00006 0.00009 -0.00001 0.00011 0.00000 -0.00007 0.00022 -0.00003 0.00026 0.00023 0.00023 0.00009 0.00009 0.00020 0.00007 -0.00010 -0.00023 0.00005 -0.00012 0.00020 0.00003 2.64053 2.60818 2.68012 2.86784 1.90988 1.93206 2.98283 2.87330 3.25716 1.86634 1.83627 1.81920 1.81846 1.87732 1.86674 1.81780 3.27105 3.14436 1.82240 1.81614 1.83739 1.98365 1.90430 1.86868 1.92998 1.87906 1.89525 1.99954 2.02364 1.95464 2.00156 2.00194 1.85542 1.83959 2.08620 1.86717 1.85135 1.91785 1.80167 1.92094 1.87160 2.16689 2.03023 1.83848 1.75136 3.01518 3.17145 2.96306 2.86659 3.05508 3.16558 3.14750 3.10172 3.08352 3.22390 -0.98643 2.97775 -3.12556 0.83862 1.06749 -1.25152 -1.65314 0.50616 2.27885 -1.84504 0.16172 2.23706 2.49413 -1.71371 -0.30699 1.94404 1.87923 -2.15293 -1.61005 0.30859 2.49523 -1.86931 0.71696 -1.66182 -1.18612 2.71829 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.000710 0.000189 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.161618e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 8 9 10 11 11 13 13 14 15 17 19 21 2 3 4 5 6 7 13 11 17 19 17 21 12 15 14 16 21 19 18 20 22 1.3973 1.3802 1.4182 1.5176 1.0106 1.0224 1.5786 1.5205 1.7236 0.9876 0.9717 0.9627 0.9623 0.9934 0.9878 0.9619 1.731 1.6639 0.9644 0.9611 0.9723 -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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 8 8 9 8 8 15 10 10 14 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 9 18 18 15 20 20 14 22 22 113.6535 109.1078 107.0655 110.5806 107.664 108.5911 114.5678 115.9421 111.9934 114.6837 114.709 106.3076 105.3941 119.5185 106.9785 106.0767 109.9023 103.2302 110.0684 107.2363 124.1449 116.3395 105.3396 100.3411 -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 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 17 13 11 5 5 17 13 6 7 8 14 15 6 7 8 14 13 11 19 21 19 13 11 19 21 22 9 5 1 1 22 9 5 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 172.7555 -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 = 0.0 181.7092 169.7579 164.2536 175.0408 181.3722 180.3422 177.7209 176.676 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 6 16 16 9 9 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 15 20 15 -56.5148 170.6168 -179.0765 48.0551 61.1652 -71.7033 -94.723 29.0014 130.5624 -105.7132 9.2699 128.1616 142.9051 -98.2032 -17.6019 111.3723 107.6669 -123.3589 -92.2605 17.6765 142.9722 -107.0908 41.0755 -95.2083 -67.9714 -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) -0.0209168778 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.0377,-.6246,.7997;.757,-1.3731,1.6589;-1.3679,-.9564,.8808;.1468,.7451,1.0734;.428,-.9153,-.6065;1.397,-.693,-.8176;-.2266,-.7381,-1.393;-2.6257,1.7323,-1.1051;-1.4796,1.7829,.7683;2.9102,.9474,1.8865;-1.1638,-.568,-2.483;-1.7661,-1.3161,-2.4996;2.8979,-.3778,-.9376;3.1632,-.1541,-.0139;-1.738,.2417,-2.3666;3.4172,-1.1461,-1.184;-2.392,2.0206,.5562;-2.9117,1.3639,1.0268;-2.6972,1.4884,-2.0576;-2.5223,2.2881,-2.5562;3.2559,.0726,1.6911;2.5507,-.5256,1.9717; 0.000000 1.389265 0.000000 1.373336 2.300979 0.000000 1.408911 2.280796 2.286147 0.000000 1.509560 2.334437 2.332156 2.378640 0.000000 2.163124 2.646751 3.255616 2.684632 1.016388 0.000000 2.203818 3.268787 2.553565 2.902178 1.038554 1.723149 0.000000 3.985047 5.359630 3.571374 3.661522 4.072220 4.705989 3.455591 0.000000 2.806484 3.969445 2.743929 1.953296 3.579039 4.113462 3.549263 2.196745 0.000000 3.513197 3.173720 4.789377 2.887680 3.980679 3.506125 4.841056 6.341274 4.606440 0.000000 3.470991 4.636090 3.392322 4.011229 2.485168 3.057310 1.447562 3.053939 4.024633 6.163358 0.000000 3.788248 4.864375 3.422705 4.546844 2.925501 3.636276 1.982064 3.460631 4.512797 6.799186 0.960577 0.000000 3.420115 3.509373 4.673178 3.587988 2.549310 1.538292 3.177987 5.915207 5.171215 3.119588 4.349952 5.007286 0.000000 3.336106 3.173949 4.687814 3.330129 2.900378 2.013947 3.705959 6.185486 5.091170 2.211028 4.999161 5.641574 0.986788 0.000000 3.696918 5.003743 3.481129 3.954696 3.021301 3.619559 2.047475 2.145058 3.502890 6.339801 0.999342 1.563701 4.890505 5.451059 0.000000 4.017954 3.900031 5.215078 4.400962 3.053237 2.102544 3.672510 6.693818 6.030750 3.750733 4.796613 5.350330 0.959560 1.554975 5.468114 0.000000 3.549516 4.759176 3.164916 2.887873 4.233637 4.858777 4.012360 1.702257 0.966395 5.570925 4.176826 4.567622 5.997216 5.992906 3.483579 6.841298 0.000000 3.502222 4.620668 2.790784 3.120807 4.360746 5.118413 4.181413 2.182376 1.514369 5.899785 4.371075 4.574994 6.375265 6.347632 3.762021 7.158449 0.960654 0.000000 4.438728 5.825184 4.047052 4.294673 4.201279 4.801972 3.391625 0.985837 3.091164 6.876954 2.600176 2.987929 6.003525 6.420258 1.603126 6.714907 2.684860 3.094429 0.000000 5.091066 6.474958 4.865417 4.762189 4.771502 5.222083 3.972527 1.557321 3.520589 7.144713 3.163517 3.683136 6.253360 6.689718 2.199762 6.996684 3.126563 3.720738 0.958484 0.000000 3.482639 2.887122 4.805755 3.240471 3.775159 3.214862 4.721969 6.720580 5.118815 0.960687 6.112923 6.686614 2.690933 1.722463 6.436835 3.126928 6.081275 6.336288 7.176176 7.505677 0.000000 2.843085 2.008290 4.090353 2.863633 3.362200 3.023109 4.368028 6.431098 4.798009 1.518596 5.800321 6.265097 2.933660 2.110846 6.148356 3.330836 5.737333 5.856690 6.916078 7.358883 0.966401 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4659,-.5642,.7108;-1.7037,-.8857,1.2535;.5825,-.9674,1.5009;-.3621,-1.1319,-.5745;-.4068,.9397,.5935;-1.1166,1.3768,.012;.5239,1.3974,.5391;3.1947,-.305,-.8427;1.4702,-1.6563,-1.0024;-3.0552,-1.0507,-1.6133;1.8195,2.0429,.5439;2.1522,2.0736,1.4445;-2.3045,1.874,-.8294;-2.837,1.058,-.9851;2.4997,1.5322,.0193;-2.8745,2.474,-.3438;2.4203,-1.8182,-.9313;2.5154,-2.2288,-.068;3.5625,.6041,-.7416;3.8205,.8914,-1.6189;-3.5213,-.5226,-.96;-3.173,-.8355,-.1147; 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0.000000 1.397348 0.000000 1.380165 2.324852 0.000000 1.418233 2.293776 2.300518 0.000000 1.517565 2.345252 2.340713 2.384685 0.000000 2.144702 2.605138 3.247283 2.677997 1.010642 0.000000 2.169287 3.270049 2.576826 2.778132 1.022400 1.685416 0.000000 4.016966 5.379757 3.661118 3.532071 4.213758 4.831283 3.581154 0.000000 2.715723 3.821905 2.628197 1.861615 3.620176 4.173713 3.543533 2.200634 0.000000 3.743688 3.248257 5.015152 3.191528 4.252036 3.752076 5.031584 6.541519 4.826132 0.000000 3.500158 4.728554 3.514662 3.849550 2.542595 3.064528 1.520478 3.104086 3.990841 6.336031 0.000000 3.990744 5.164418 3.737319 4.548759 3.066302 3.700811 2.111841 3.546300 4.574770 7.111937 0.962282 0.000000 3.417040 3.460661 4.687921 3.573266 2.584104 1.578551 3.161245 6.005488 5.235504 3.252352 4.330343 5.038873 0.000000 3.357072 3.124742 4.718283 3.363673 2.959822 2.072559 3.699305 6.257377 5.151017 2.324159 4.988918 5.719164 0.987828 0.000000 3.723443 5.068536 3.616174 3.776001 3.101499 3.649855 2.135779 2.207163 3.489368 6.495779 0.993428 1.565165 4.875011 5.434750 0.000000 4.139647 4.012317 5.357584 4.469554 3.188921 2.216631 3.760113 6.849424 6.147391 3.869858 4.877245 5.488053 0.961935 1.567188 5.536377 0.000000 3.448250 4.610991 3.017304 2.797479 4.255636 4.909201 4.003852 1.723645 0.971704 5.796202 4.141808 4.598436 6.065308 6.056203 3.485311 6.961356 0.000000 3.330990 4.423671 2.546794 3.043641 4.250292 5.036963 4.050898 2.243357 1.517609 6.106288 4.258372 4.548518 6.330638 6.322140 3.718911 7.175626 0.964365 0.000000 4.468528 5.862769 4.174256 4.114371 4.330198 4.896163 3.521045 0.987613 3.074890 7.021574 2.653066 3.049051 6.043484 6.438819 1.663866 6.824883 2.700744 3.139369 0.000000 5.182209 6.556461 5.022437 4.632257 5.016518 5.453094 4.219880 1.568916 3.560562 7.339952 3.316451 3.785885 6.428712 6.819837 2.342468 7.224780 3.193584 3.803373 0.961057 0.000000 3.476273 2.785654 4.792483 3.294350 3.809123 3.244158 4.686106 6.707063 5.089746 0.962674 6.084385 6.796819 2.694054 1.730976 6.385712 3.181173 6.054490 6.263610 7.120584 7.524473 0.000000 2.753091 1.874216 3.989673 2.798306 3.336105 3.001573 4.274095 6.294390 4.588457 1.538616 5.732643 6.367845 2.936589 2.132108 6.036088 3.471288 5.527696 5.611868 6.765990 7.269288 0.972303 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4568,-.6041,.6796;-1.7287,-1.036,1.0647;.5578,-1.0845,1.4825;-.2343,-.9643,-.674;-.4497,.9098,.7848;-1.1675,1.372,.244;.4612,1.3614,.6771;3.225,-.2862,-.8951;1.4858,-1.6344,-.9142;-3.2107,-.9988,-1.8255;1.802,2.0663,.5458;2.2431,2.2498,1.3811;-2.3595,1.9082,-.6412;-2.8754,1.1064,-.8997;2.4658,1.5936,-.0223;-2.9845,2.5352,-.265;2.4304,-1.8105,-.7693;2.4595,-2.1217,.143;3.5468,.6469,-.8612;3.8889,.8621,-1.7332;-3.4768,-.5107,-1.0396;-3.0076,-.9358,-.3016; 1.1379576 0.5431103 0.4682631 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= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 2.20D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 22 MxSgA2= 22. 1 2.85921718e-01 8.18490912e-01 -4.11548898e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.001398373 -0.003262181 -0.002112352 0.006670231 -0.002290875 0.004514132 -0.008118289 -0.000921959 -0.001373828 0.000521650 0.008551346 -0.000165670 0.000990676 0.000099498 -0.002898372 -0.003398111 -0.000533652 0.001200844 0.001900032 -0.000285795 0.003355471 -0.000271012 0.001775605 0.002106621 0.005325557 -0.001686437 0.001930025 -0.000717072 0.003343138 0.001724358 -0.000008711 0.000554819 -0.001519184 -0.001725158 -0.002219109 -0.001223275 -0.000636080 0.001182075 -0.001174444 0.001733934 0.000316905 0.001517094 -0.000271987 -0.000772779 -0.000501264 0.002826695 -0.001877268 -0.001657270 -0.001471795 0.001591007 -0.002528863 -0.002035283 -0.002175510 0.002625882 -0.000092079 -0.001522606 -0.001027737 -0.000607614 0.003306532 -0.002012579 0.002206212 -0.000193751 -0.002637171 -0.004220167 -0.002979002 0.001857582 0.008551346 0.002603904 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.549975092191 -783.549975793363 -0.000000701172 -783.549975791030 0.000000002333 -783.549975803449 -0.000000012419 -783.549975803593 -0.000000000144 -783.549975803605 -0.000000000013 -783.549975804 6 7.811817197793e+02 -3.199665961447e+03 9.648787693735e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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) PT13639.900S Fri Sep 30 01:36:16 2022 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 B F F F O H H H H H O H O H H H O H O H O H 0.866022 -0.372418 -0.332401 -0.409453 -0.912028 0.520474 0.599817 0.438296 0.301263 0.256785 -0.700068 0.267656 -0.680044 0.408823 0.457566 0.277877 -0.569324 0.261658 -0.711927 0.279453 -0.529838 0.281812 -0.00000 -24.65482 -24.65464 -24.64855 -19.17858 -19.15340 -19.15095 -19.14899 -19.13872 -19.13842 -6.87508 -1.21229 -1.16963 -1.16571 -1.07908 -1.04776 -1.04224 -1.03300 -1.03088 -1.01850 -0.60717 -0.60079 -0.56945 -0.56591 -0.55823 -0.55255 -0.54886 -0.53636 -0.51280 -0.50467 -0.46000 -0.44481 -0.43912 -0.43216 -0.41527 -0.41019 -0.40423 -0.40401 -0.39193 -0.38339 -0.37961 -0.37103 -0.35563 -0.34800 -0.34219 -0.33890 -0.33133 -0.01571 0.00084 0.01653 0.03446 0.04220 0.05560 0.07858 0.08474 0.10497 0.10936 0.11697 0.12663 0.13076 0.13862 0.14542 0.15405 0.16008 0.16398 0.17076 0.17746 0.17862 0.18602 0.19239 0.19580 0.20370 0.20918 0.21648 0.22892 0.23774 0.23830 0.25533 0.26267 0.26557 0.27461 0.27782 0.28098 0.28497 0.28913 0.29264 0.30293 0.30858 0.32576 0.33937 0.34345 0.34561 0.35415 0.36798 0.37516 0.37663 0.39958 0.40909 0.44916 0.46211 0.46633 0.48044 0.48829 0.49379 0.50166 0.51389 0.53187 0.53927 0.54535 0.56120 0.57093 0.58000 0.58145 0.60387 0.61365 0.62810 0.64409 0.68686 0.75224 0.91038 0.92543 0.93025 0.93683 0.94477 0.95438 0.96071 0.98300 0.99530 0.99904 1.01819 1.02993 1.03889 1.04826 1.06346 1.07089 1.07878 1.08309 1.10023 1.16375 1.21656 1.23428 1.23706 1.26059 1.26441 1.27718 1.28602 1.29921 1.31279 1.32498 1.33662 1.34926 1.35983 1.37092 1.38373 1.39608 1.41088 1.41260 1.42563 1.43828 1.44558 1.45535 1.47225 1.48849 1.49785 1.50953 1.51416 1.55016 1.56631 1.58407 1.60448 1.61644 1.63950 1.65187 1.70667 1.72322 1.73270 1.76392 1.79064 1.79690 1.87307 1.94103 1.96269 1.98538 2.00023 2.01011 2.01728 2.03123 2.03386 2.11284 2.18586 2.23390 2.24842 2.27946 2.29664 2.30508 2.31730 2.34243 2.37575 2.41817 2.46735 2.50027 2.53479 2.54721 2.58385 2.65617 2.68103 2.69052 2.71434 2.73557 2.79716 2.84043 3.07443 3.08922 3.09640 3.10187 3.10634 3.12784 3.15088 3.16962 3.19224 3.19770 3.22397 3.24624 3.27998 3.28412 3.29291 3.30066 3.33065 3.44590 3.62826 3.65531 3.66073 3.70564 3.73255 3.76297 3.77302 3.79632 3.80578 3.81824 3.82436 3.84233 3.86137 3.86163 3.87320 3.88492 3.89016 3.90036 3.91514 3.95244 3.97815 4.08022 4.24356 4.26768 4.38237 4.63259 4.65646 4.95438 4.96569 4.96991 4.98651 5.00651 5.03718 5.30746 5.36353 5.37081 5.37952 5.40454 5.51246 5.60146 5.61064 5.63308 5.64400 5.65806 5.78070 6.29505 6.34031 6.35385 6.39288 6.43617 6.44571 6.53181 6.60522 6.65855 14.53372 49.84637 49.85885 49.87653 49.89343 49.90985 49.93815 66.82477 66.82845 66.85191 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 B F F F O H H H H H O H O H H H O H O H O H 0.820358 -0.351079 -0.337541 -0.391291 -0.812987 0.501390 0.566301 0.431937 0.296703 0.260789 -0.703614 0.273000 -0.680610 0.408524 0.444444 0.283394 -0.572879 0.265352 -0.715446 0.284459 -0.561130 0.289925 -0.00000 1.26460453e-01 9.65970172e-01 -4.28586953e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3214 2.4553 -1.0894 2.7052 -55.5534 -57.7132 -58.3247 -0.4859 2.5118 4.6873 1.6437 -0.5161 -1.1276 -0.4859 2.5118 4.6873 10.6539 3.4830 -14.3705 -16.6490 29.5990 -10.4507 13.0693 7.0358 13.2819 -14.9724 -1858.5454 -668.5533 -314.4738 -29.1699 -53.4565 -29.7351 11.0800 5.6103 18.4875 -327.2813 -268.3680 -166.9382 -7.0871 36.1546 55.8863 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5499758 5.943E-9 1.001E-5 1.3934834,0.0895096,-1.482993,-0.0148107,1.6038759,3.5052459 C01 [X(B1F3H12O6)] 0.3434498 0.185801 -0.9900998 0.000032776 0.000017517 0.000011949 -0.000004554 0.000000409 -0.000001407 -0.000025715 -0.000009725 0.000000105 -0.000005099 -0.000004803 0.000002256 -0.000005997 -0.000009535 -0.000016007 0.000020517 0.000009961 -0.000001523 -0.000010693 0.000000385 -0.000007051 0.000008248 -0.000005478 0.000015095 0.000012827 -0.000001755 -0.000003888 -0.000004461 0.000005561 -0.000002090 0.000004723 -0.000002278 0.000002017 0.000001569 -0.000004310 0.000000222 -0.000019095 -0.000013365 -0.000003239 0.000008233 0.000013253 0.000006290 0.000004092 0.000001717 0.000010308 0.000006505 0.000004532 -0.000000793 -0.000014195 0.000007074 0.000010301 -0.000002998 -0.000002604 -0.000007056 -0.000003158 -0.000002491 -0.000023786 -0.000005205 0.000007723 0.000007026 0.000009770 -0.000012212 -0.000006254 -0.000008090 0.000000425 0.000007526 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.0485,-.5931,.8221;.802,-1.1915,1.7554;-1.376,-.9341,.9842;.1153,.8144,.8801;.3863,-1.0747,-.5498;1.3546,-.8898,-.7725;-.2368,-.8382,-1.3251;-2.6442,1.8026,-1.0908;-1.5293,1.6833,.8028;3.1323,1.0675,1.8896;-1.1507,-.5257,-2.4993;-1.7742,-1.2245,-2.7204;2.885,-.5358,-.9293;3.1774,-.2345,-.0351;-1.6866,.3048,-2.3989;3.5025,-1.217,-1.212;-2.4687,1.8551,.6231;-2.9119,1.0971,1.0219;-2.6453,1.6222,-2.0618;-2.5738,2.4699,-2.509;3.2461,.1412,1.6532;2.4398,-.3045,1.9641; Gaussian 16 GINC-CIBELES2-143 LAMSABHI Optimization 6Agua-BF3 CONF75 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.0485,-.5931,.8221;.802,-1.1915,1.7554;-1.376,-.9341,.9842;.1153,.8144,.8801;.3863,-1.0747,-.5498;1.3546,-.8898,-.7725;-.2368,-.8382,-1.3251;-2.6442,1.8026,-1.0908;-1.5293,1.6833,.8028;3.1323,1.0675,1.8896;-1.1507,-.5257,-2.4993;-1.7742,-1.2245,-2.7205;2.885,-.5358,-.9293;3.1774,-.2345,-.0351;-1.6866,.3048,-2.3989;3.5025,-1.217,-1.212;-2.4687,1.8551,.6231;-2.9119,1.0971,1.0219;-2.6453,1.6222,-2.0618;-2.5738,2.4699,-2.509;3.2461,.1412,1.6532;2.4398,-.3045,1.9641; Optimization 6Agua-BF3 CONF75 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF75/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 1 1 1 1 5 5 6 7 8 8 9 10 11 11 13 13 14 15 17 19 21 2 3 4 5 6 7 13 11 17 19 17 21 12 15 14 16 21 19 18 20 22 1.3973 1.3802 1.4182 1.5176 1.0106 1.0224 1.5786 1.5205 1.7236 0.9876 0.9717 0.9627 0.9623 0.9934 0.9878 0.9619 1.731 1.6639 0.9644 0.9611 0.9723 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 8 8 9 8 8 15 10 10 14 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 9 18 18 15 20 20 14 22 22 113.6535 109.1078 107.0655 110.5806 107.664 108.5911 114.5678 115.9421 111.9934 114.6837 114.709 106.3076 105.3941 119.5185 106.9785 106.0767 109.9023 103.2302 110.0684 107.2363 124.1449 116.3395 105.3396 100.3411 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 17 13 11 5 5 17 13 11 6 7 8 14 15 6 7 8 14 15 13 11 19 21 19 13 11 19 21 19 22 9 5 1 1 22 9 5 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.7555 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.7092 169.7579 164.2536 175.0408 181.3722 180.3422 177.7209 176.676 184.7135 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 6 16 16 9 9 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 19 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 15 20 15 20 -56.5148 170.6168 -179.0765 48.0551 61.1652 -71.7033 -94.723 29.0014 130.5624 -105.7132 9.2699 128.1616 142.9051 -98.2032 -17.6019 111.3723 107.6669 -123.3589 -92.2605 17.6765 142.9722 -107.0908 41.0755 -95.2083 -67.9714 155.7449 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00055 0.00068 0.00086 0.00186 0.00284 0.00463 0.00506 0.00658 0.00798 0.01041 0.01445 0.01487 0.01577 0.01743 0.01928 0.02017 0.02110 0.02403 0.02675 0.02719 0.02833 0.02903 0.03167 0.03381 0.03638 0.03825 0.04682 0.05026 0.05878 0.06512 0.07075 0.07701 0.08096 0.08306 0.09935 0.10516 0.11349 0.13289 0.14190 0.17888 0.20376 0.23010 0.27804 0.31039 0.34915 0.36871 0.38307 0.40707 0.43642 0.45332 0.45663 0.49338 0.49651 0.53290 0.53859 0.53944 0.54053 0.54367 0.98418 2.19945 Angle between quadratic step and forces= 69.42 degrees. 1 2 0.00052270 0.00000022 0.00000020 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 2.64060 2.60813 2.68007 2.86778 1.90984 1.93206 2.98303 2.87329 3.25722 1.86632 1.83626 1.81919 1.81845 1.87731 1.86672 1.81779 3.27107 3.14425 1.82239 1.81613 1.83739 1.98363 1.90429 1.86865 1.92999 1.87909 1.89527 1.99958 2.02357 1.95465 2.00161 2.00205 1.85542 1.83947 2.08599 1.86713 1.85139 1.91816 1.80171 1.92106 1.87163 2.16674 2.03051 1.83852 1.75128 3.01515 3.17142 2.96283 2.86677 3.05504 3.16554 3.14756 3.10182 3.08358 3.22386 -0.98637 2.97782 -3.12547 0.83872 1.06753 -1.25146 -1.65323 0.50617 2.27874 -1.84504 0.16179 2.23684 2.49416 -1.71397 -0.30721 1.94381 1.87914 -2.15302 -1.61025 0.30851 2.49534 -1.86909 0.71690 -1.66170 -1.18632 2.71826 -0.00000 0.00003 -0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00015 -0.00003 0.00002 0.00007 0.00007 -0.00038 -0.00034 -0.00010 0.00005 0.00002 0.00002 0.00001 -0.00001 0.00004 -0.00000 -0.00020 0.00016 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00008 -0.00003 -0.00009 0.00005 0.00003 -0.00010 0.00010 -0.00018 -0.00012 0.00001 0.00009 0.00055 0.00005 -0.00030 -0.00068 -0.00006 -0.00016 -0.00006 0.00083 -0.00066 -0.00010 0.00023 -0.00006 -0.00012 0.00037 -0.00017 0.00003 0.00003 0.00004 -0.00004 -0.00003 0.00028 -0.00042 -0.00050 -0.00039 -0.00047 -0.00034 -0.00041 0.00088 0.00061 0.00086 0.00058 0.00023 0.00069 0.00020 0.00066 -0.00034 0.00030 -0.00074 -0.00009 0.00032 0.00011 -0.00039 -0.00060 0.00053 -0.00055 0.00093 -0.00015 -0.00004 0.00015 -0.00003 0.00002 0.00007 0.00007 -0.00038 -0.00034 -0.00010 0.00005 0.00002 0.00002 0.00001 -0.00001 0.00004 -0.00000 -0.00020 0.00016 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00008 -0.00003 -0.00009 0.00005 0.00003 -0.00010 0.00010 -0.00018 -0.00012 0.00001 0.00009 0.00055 0.00005 -0.00030 -0.00068 -0.00006 -0.00016 -0.00006 0.00083 -0.00066 -0.00010 0.00023 -0.00006 -0.00012 0.00037 -0.00017 0.00003 0.00003 0.00004 -0.00004 -0.00003 0.00028 -0.00042 -0.00050 -0.00039 -0.00047 -0.00034 -0.00041 0.00088 0.00061 0.00086 0.00058 0.00023 0.00069 0.00020 0.00066 -0.00034 0.00030 -0.00074 -0.00009 0.00032 0.00011 -0.00039 -0.00060 0.00053 -0.00055 0.00093 -0.00015 2.64056 2.60828 2.68005 2.86780 1.90990 1.93212 2.98265 2.87294 3.25712 1.86636 1.83627 1.81921 1.81846 1.87729 1.86676 1.81779 3.27087 3.14441 1.82240 1.81614 1.83741 1.98360 1.90430 1.86873 1.92997 1.87901 1.89532 1.99961 2.02347 1.95475 2.00143 2.00193 1.85543 1.83956 2.08654 1.86718 1.85109 1.91748 1.80164 1.92090 1.87156 2.16757 2.02985 1.83843 1.75151 3.01510 3.17131 2.96320 2.86660 3.05507 3.16557 3.14760 3.10177 3.08355 3.22413 -0.98679 2.97733 -3.12586 0.83825 1.06720 -1.25187 -1.65235 0.50678 2.27960 -1.84446 0.16202 2.23753 2.49437 -1.71331 -0.30756 1.94411 1.87841 -2.15311 -1.60993 0.30863 2.49494 -1.86968 0.71743 -1.66225 -1.18539 2.71811 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.001660 0.000523 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.220499e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 8 9 10 11 11 13 13 14 15 17 19 21 2 3 4 5 6 7 13 11 17 19 17 21 12 15 14 16 21 19 18 20 22 1.3973 1.3802 1.4182 1.5176 1.0106 1.0224 1.5786 1.5205 1.7236 0.9876 0.9717 0.9627 0.9623 0.9934 0.9878 0.9619 1.731 1.6639 0.9644 0.9611 0.9723 -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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 8 8 9 8 8 15 10 10 14 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 9 18 18 15 20 20 14 22 22 113.6535 109.1078 107.0655 110.5806 107.664 108.5911 114.5678 115.9421 111.9934 114.6837 114.709 106.3076 105.3941 119.5185 106.9785 106.0767 109.9023 103.2302 110.0684 107.2363 124.1449 116.3395 105.3396 100.3411 -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 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 17 13 11 5 5 17 13 6 7 8 14 15 6 7 8 14 13 11 19 21 19 13 11 19 21 22 9 5 1 1 22 9 5 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 172.7555 -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 = 0.0 181.7092 169.7579 164.2536 175.0408 181.3722 180.3422 177.7209 176.676 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 6 6 16 16 9 9 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 15 20 15 -56.5148 170.6168 -179.0765 48.0551 61.1652 -71.7033 -94.723 29.0014 130.5624 -105.7132 9.2699 128.1616 142.9051 -98.2032 -17.6019 111.3723 107.6669 -123.3589 -92.2605 17.6765 142.9722 -107.0908 41.0755 -95.2083 -67.9714 -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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 670.0762117079 22 22 22 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) -0.0207152176 0.000000 1.397348 0.000000 1.380165 2.324852 0.000000 1.418233 2.293776 2.300518 0.000000 1.517565 2.345252 2.340713 2.384685 0.000000 2.144702 2.605138 3.247283 2.677997 1.010642 0.000000 2.169287 3.270049 2.576826 2.778132 1.022400 1.685416 0.000000 4.016966 5.379757 3.661118 3.532071 4.213758 4.831283 3.581154 0.000000 2.715723 3.821905 2.628197 1.861615 3.620176 4.173713 3.543533 2.200634 0.000000 3.743688 3.248257 5.015152 3.191528 4.252036 3.752076 5.031584 6.541519 4.826132 0.000000 3.500158 4.728554 3.514662 3.849550 2.542595 3.064528 1.520478 3.104086 3.990841 6.336031 0.000000 3.990744 5.164418 3.737319 4.548759 3.066302 3.700811 2.111841 3.546300 4.574770 7.111937 0.962282 0.000000 3.417040 3.460661 4.687921 3.573266 2.584104 1.578551 3.161245 6.005488 5.235504 3.252352 4.330343 5.038873 0.000000 3.357072 3.124742 4.718283 3.363673 2.959822 2.072559 3.699305 6.257377 5.151017 2.324159 4.988918 5.719164 0.987828 0.000000 3.723443 5.068536 3.616174 3.776001 3.101499 3.649855 2.135779 2.207163 3.489368 6.495779 0.993428 1.565165 4.875011 5.434750 0.000000 4.139647 4.012317 5.357584 4.469554 3.188921 2.216631 3.760113 6.849424 6.147391 3.869858 4.877245 5.488053 0.961935 1.567188 5.536377 0.000000 3.448250 4.610991 3.017304 2.797479 4.255636 4.909201 4.003852 1.723645 0.971704 5.796202 4.141808 4.598436 6.065308 6.056203 3.485311 6.961356 0.000000 3.330990 4.423671 2.546794 3.043641 4.250292 5.036963 4.050898 2.243357 1.517609 6.106288 4.258372 4.548518 6.330638 6.322140 3.718911 7.175626 0.964365 0.000000 4.468528 5.862769 4.174256 4.114371 4.330198 4.896163 3.521045 0.987613 3.074890 7.021574 2.653066 3.049051 6.043484 6.438819 1.663866 6.824883 2.700744 3.139369 0.000000 5.182209 6.556461 5.022437 4.632257 5.016518 5.453094 4.219880 1.568916 3.560562 7.339952 3.316451 3.785885 6.428712 6.819837 2.342468 7.224780 3.193584 3.803373 0.961057 0.000000 3.476273 2.785654 4.792483 3.294350 3.809123 3.244158 4.686106 6.707063 5.089746 0.962674 6.084385 6.796819 2.694054 1.730976 6.385712 3.181173 6.054490 6.263610 7.120584 7.524473 0.000000 2.753091 1.874216 3.989673 2.798306 3.336105 3.001573 4.274095 6.294390 4.588457 1.538616 5.732643 6.367845 2.936589 2.132108 6.036088 3.471288 5.527696 5.611868 6.765990 7.269288 0.972303 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4568,-.6041,.6796;-1.7287,-1.036,1.0647;.5578,-1.0845,1.4825;-.2343,-.9643,-.674;-.4497,.9098,.7848;-1.1675,1.372,.244;.4612,1.3614,.6771;3.225,-.2862,-.8951;1.4858,-1.6344,-.9142;-3.2107,-.9988,-1.8255;1.802,2.0663,.5458;2.2431,2.2498,1.3811;-2.3595,1.9082,-.6412;-2.8754,1.1064,-.8997;2.4658,1.5936,-.0223;-2.9845,2.5352,-.265;2.4304,-1.8105,-.7693;2.4595,-2.1217,.143;3.5468,.6469,-.8612;3.8889,.8621,-1.7332;-3.4768,-.5107,-1.0396;-3.0076,-.9358,-.3016; 1.1379576 0.5431103 0.4682631 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= 292 RedAO= T EigKep= 2.20D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549975803599 -783.549975804 1 7.811817153010e+02 -3.199665941438e+03 9.648787538430e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.09D+01 8.61D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.57D+00 1.86D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.81D-02 2.39D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.04D-04 1.26D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.20D-07 5.38D-05. 47 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.74D-10 1.25D-06. 5 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.20D-13 3.50D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 382 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.949 0.621 66.209 0.757 1.019 59.348 79.884 0.076 75.774 0.848 0.669 75.662 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3161.200S Fri Sep 30 01:43:26 2022 -24.65482 -24.65464 -24.64855 -19.17858 -19.15340 -19.15095 -19.14899 -19.13872 -19.13842 -6.87508 -1.21229 -1.16963 -1.16571 -1.07908 -1.04776 -1.04224 -1.03300 -1.03088 -1.01850 -0.60717 -0.60079 -0.56945 -0.56591 -0.55823 -0.55255 -0.54886 -0.53636 -0.51280 -0.50467 -0.46000 -0.44481 -0.43912 -0.43216 -0.41527 -0.41019 -0.40423 -0.40401 -0.39193 -0.38339 -0.37961 -0.37103 -0.35563 -0.34800 -0.34219 -0.33890 -0.33133 -0.01571 0.00084 0.01653 0.03446 0.04220 0.05560 0.07858 0.08474 0.10497 0.10936 0.11697 0.12663 0.13076 0.13862 0.14542 0.15405 0.16008 0.16398 0.17076 0.17746 0.17862 0.18602 0.19239 0.19580 0.20370 0.20918 0.21648 0.22892 0.23774 0.23830 0.25533 0.26267 0.26557 0.27461 0.27782 0.28098 0.28497 0.28913 0.29264 0.30293 0.30858 0.32576 0.33937 0.34345 0.34561 0.35415 0.36798 0.37516 0.37663 0.39958 0.40909 0.44916 0.46211 0.46633 0.48044 0.48829 0.49379 0.50166 0.51389 0.53187 0.53927 0.54535 0.56120 0.57093 0.58000 0.58145 0.60387 0.61365 0.62810 0.64409 0.68686 0.75224 0.91038 0.92543 0.93025 0.93683 0.94477 0.95438 0.96071 0.98300 0.99530 0.99904 1.01819 1.02993 1.03889 1.04826 1.06346 1.07089 1.07878 1.08309 1.10023 1.16375 1.21656 1.23428 1.23706 1.26059 1.26441 1.27718 1.28602 1.29921 1.31279 1.32498 1.33662 1.34926 1.35983 1.37092 1.38373 1.39608 1.41088 1.41260 1.42563 1.43828 1.44558 1.45535 1.47225 1.48849 1.49785 1.50953 1.51416 1.55016 1.56631 1.58407 1.60448 1.61644 1.63950 1.65187 1.70667 1.72322 1.73270 1.76392 1.79064 1.79690 1.87307 1.94103 1.96269 1.98538 2.00023 2.01011 2.01728 2.03123 2.03386 2.11284 2.18586 2.23390 2.24842 2.27946 2.29664 2.30508 2.31730 2.34243 2.37575 2.41817 2.46735 2.50027 2.53479 2.54721 2.58385 2.65617 2.68103 2.69052 2.71434 2.73557 2.79716 2.84043 3.07443 3.08922 3.09640 3.10187 3.10634 3.12784 3.15088 3.16962 3.19224 3.19770 3.22397 3.24624 3.27998 3.28412 3.29291 3.30066 3.33065 3.44590 3.62826 3.65531 3.66073 3.70564 3.73255 3.76297 3.77302 3.79632 3.80578 3.81824 3.82436 3.84233 3.86137 3.86163 3.87320 3.88492 3.89016 3.90036 3.91514 3.95244 3.97815 4.08022 4.24356 4.26768 4.38237 4.63259 4.65646 4.95438 4.96569 4.96991 4.98651 5.00651 5.03718 5.30746 5.36353 5.37081 5.37952 5.40454 5.51246 5.60146 5.61064 5.63308 5.64400 5.65806 5.78070 6.29505 6.34031 6.35385 6.39288 6.43617 6.44571 6.53181 6.60522 6.65855 14.53372 49.84637 49.85885 49.87653 49.89343 49.90985 49.93815 66.82477 66.82845 66.85191 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 B F F F O H H H H H O H O H H H O H O H O H 0.820358 -0.351079 -0.337541 -0.391291 -0.812987 0.501390 0.566301 0.431937 0.296703 0.260789 -0.703614 0.273000 -0.680610 0.408524 0.444444 0.283394 -0.572879 0.265352 -0.715446 0.284459 -0.561130 0.289925 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.820358 -0.351079 -0.337541 -0.391291 0.254704 0.013830 0.011308 -0.010824 0.000950 -0.010416 -0.00000 1.26460224e-01 9.65970037e-01 -4.28587061e-01 7.29492800e+01 6.20873006e-01 6.62094743e+01 7.56830027e-01 1.01916251e+00 5.93482872e+01 -1.7551 -0.6263 0.0003 0.0010 0.0012 6.3279 26.6538 27.6719 40.6398 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 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.5499758 1.583E-9 1.0E-5 0.16393 0.1825325 -783.3674433 -783.3664992 -783.4338326 1.393482,0.0895123,-1.4829944,-0.0148122,1.6038754,3.5052454 C01 [X(B1F3H12O6)] 0.34345 0.1858011 -0.9900996 1.931658 -0.0363325 -0.0051954 -0.1865735 1.7477571 0.029032 0.0469436 0.0043045 1.9313422 -0.8570505 0.0928177 -0.2632585 0.1135672 -0.5657527 0.1609626 -0.3160001 0.1646719 -0.7757244 -1.0359633 -0.1023671 0.0901549 -0.0863695 -0.511141 0.0254078 0.0872262 0.0290529 -0.4993454 -0.6540893 0.0484122 -0.0330719 0.1321997 -1.0407203 -0.0666691 -0.0133051 -0.0503656 -0.4924454 -1.3000356 0.0785412 -0.1196815 0.0779131 -0.5497804 -0.0772232 -0.0889583 -0.0807854 -1.2236767 1.323787 0.0664831 -0.1110647 0.1328451 0.292354 -0.0019843 -0.1476077 0.0010474 0.2447088 0.7591738 -0.1264798 0.6087404 -0.1452974 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0.000008233 0.000013251 0.000006293 0.000004099 0.000001708 0.000010305 0.000006509 0.000004527 -0.000000794 -0.000014164 0.000007064 0.000010288 -0.000002999 -0.000002606 -0.000007053 -0.000003174 -0.000002499 -0.000023810 -0.000005201 0.000007734 0.000007017 0.000009720 -0.000012210 -0.000006255 -0.000008041 0.000000450 0.000007527 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.0485,-.5931,.8221;.802,-1.1915,1.7554;-1.376,-.9341,.9842;.1153,.8144,.8801;.3863,-1.0747,-.5498;1.3546,-.8898,-.7725;-.2368,-.8382,-1.3251;-2.6442,1.8026,-1.0908;-1.5293,1.6833,.8028;3.1323,1.0675,1.8896;-1.1507,-.5257,-2.4993;-1.7742,-1.2245,-2.7204;2.885,-.5358,-.9293;3.1774,-.2345,-.0351;-1.6866,.3048,-2.3989;3.5025,-1.217,-1.212;-2.4687,1.8551,.6231;-2.9119,1.0971,1.0219;-2.6453,1.6222,-2.0618;-2.5738,2.4699,-2.509;3.2461,.1412,1.6532;2.4398,-.3045,1.9641; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.0485,-.5931,.8221;.802,-1.1915,1.7554;-1.376,-.9341,.9842;.1153,.8144,.8801;.3863,-1.0747,-.5498;1.3546,-.8898,-.7725;-.2368,-.8382,-1.3251;-2.6442,1.8026,-1.0908;-1.5293,1.6833,.8028;3.1323,1.0675,1.8896;-1.1507,-.5257,-2.4993;-1.7742,-1.2245,-2.7205;2.885,-.5358,-.9293;3.1774,-.2345,-.0351;-1.6866,.3048,-2.3989;3.5025,-1.217,-1.212;-2.4687,1.8551,.6231;-2.9119,1.0971,1.0219;-2.6453,1.6222,-2.0618;-2.5738,2.4699,-2.509;3.2461,.1412,1.6532;2.4398,-.3045,1.9641; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #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 6Agua-BF3 CONF75 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 670.0762117079 22 22 22 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) -0.0207152176 0.000000 1.397348 0.000000 1.380165 2.324852 0.000000 1.418233 2.293776 2.300518 0.000000 1.517565 2.345252 2.340713 2.384685 0.000000 2.144702 2.605138 3.247283 2.677997 1.010642 0.000000 2.169287 3.270049 2.576826 2.778132 1.022400 1.685416 0.000000 4.016966 5.379757 3.661118 3.532071 4.213758 4.831283 3.581154 0.000000 2.715723 3.821905 2.628197 1.861615 3.620176 4.173713 3.543533 2.200634 0.000000 3.743688 3.248257 5.015152 3.191528 4.252036 3.752076 5.031584 6.541519 4.826132 0.000000 3.500158 4.728554 3.514662 3.849550 2.542595 3.064528 1.520478 3.104086 3.990841 6.336031 0.000000 3.990744 5.164418 3.737319 4.548759 3.066302 3.700811 2.111841 3.546300 4.574770 7.111937 0.962282 0.000000 3.417040 3.460661 4.687921 3.573266 2.584104 1.578551 3.161245 6.005488 5.235504 3.252352 4.330343 5.038873 0.000000 3.357072 3.124742 4.718283 3.363673 2.959822 2.072559 3.699305 6.257377 5.151017 2.324159 4.988918 5.719164 0.987828 0.000000 3.723443 5.068536 3.616174 3.776001 3.101499 3.649855 2.135779 2.207163 3.489368 6.495779 0.993428 1.565165 4.875011 5.434750 0.000000 4.139647 4.012317 5.357584 4.469554 3.188921 2.216631 3.760113 6.849424 6.147391 3.869858 4.877245 5.488053 0.961935 1.567188 5.536377 0.000000 3.448250 4.610991 3.017304 2.797479 4.255636 4.909201 4.003852 1.723645 0.971704 5.796202 4.141808 4.598436 6.065308 6.056203 3.485311 6.961356 0.000000 3.330990 4.423671 2.546794 3.043641 4.250292 5.036963 4.050898 2.243357 1.517609 6.106288 4.258372 4.548518 6.330638 6.322140 3.718911 7.175626 0.964365 0.000000 4.468528 5.862769 4.174256 4.114371 4.330198 4.896163 3.521045 0.987613 3.074890 7.021574 2.653066 3.049051 6.043484 6.438819 1.663866 6.824883 2.700744 3.139369 0.000000 5.182209 6.556461 5.022437 4.632257 5.016518 5.453094 4.219880 1.568916 3.560562 7.339952 3.316451 3.785885 6.428712 6.819837 2.342468 7.224780 3.193584 3.803373 0.961057 0.000000 3.476273 2.785654 4.792483 3.294350 3.809123 3.244158 4.686106 6.707063 5.089746 0.962674 6.084385 6.796819 2.694054 1.730976 6.385712 3.181173 6.054490 6.263610 7.120584 7.524473 0.000000 2.753091 1.874216 3.989673 2.798306 3.336105 3.001573 4.274095 6.294390 4.588457 1.538616 5.732643 6.367845 2.936589 2.132108 6.036088 3.471288 5.527696 5.611868 6.765990 7.269288 0.972303 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4568,-.6041,.6796;-1.7287,-1.036,1.0647;.5578,-1.0845,1.4825;-.2343,-.9643,-.674;-.4497,.9098,.7848;-1.1675,1.372,.244;.4612,1.3614,.6771;3.225,-.2862,-.8951;1.4858,-1.6344,-.9142;-3.2107,-.9988,-1.8255;1.802,2.0663,.5458;2.2431,2.2498,1.3811;-2.3595,1.9082,-.6412;-2.8754,1.1064,-.8997;2.4658,1.5936,-.0223;-2.9845,2.5352,-.265;2.4304,-1.8105,-.7693;2.4595,-2.1217,.143;3.5468,.6469,-.8612;3.8889,.8621,-1.7332;-3.4768,-.5107,-1.0396;-3.0076,-.9358,-.3016; 1.1379576 0.5431103 0.4682631 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= 292 RedAO= T EigKep= 2.20D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549975803610 -783.549975804 1 7.811817211867e+02 -3.199665942445e+03 9.648787489640e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. PT48.200S Fri Sep 30 01:43:33 2022 -24.65482 -24.65464 -24.64855 -19.17858 -19.15340 -19.15095 -19.14899 -19.13872 -19.13842 -6.87508 -1.21229 -1.16963 -1.16571 -1.07908 -1.04776 -1.04224 -1.03300 -1.03088 -1.01850 -0.60717 -0.60079 -0.56945 -0.56591 -0.55823 -0.55255 -0.54886 -0.53636 -0.51280 -0.50467 -0.46000 -0.44481 -0.43912 -0.43216 -0.41527 -0.41019 -0.40423 -0.40401 -0.39193 -0.38339 -0.37961 -0.37103 -0.35563 -0.34800 -0.34219 -0.33890 -0.33133 -0.01571 0.00084 0.01653 0.03446 0.04220 0.05560 0.07858 0.08474 0.10497 0.10936 0.11697 0.12663 0.13076 0.13862 0.14542 0.15405 0.16008 0.16398 0.17076 0.17746 0.17862 0.18602 0.19239 0.19580 0.20370 0.20918 0.21648 0.22892 0.23774 0.23830 0.25533 0.26267 0.26557 0.27461 0.27782 0.28098 0.28497 0.28913 0.29264 0.30293 0.30858 0.32576 0.33937 0.34345 0.34561 0.35415 0.36798 0.37516 0.37663 0.39958 0.40909 0.44916 0.46211 0.46633 0.48044 0.48829 0.49379 0.50166 0.51389 0.53187 0.53927 0.54535 0.56120 0.57093 0.58000 0.58145 0.60387 0.61365 0.62810 0.64409 0.68686 0.75224 0.91038 0.92543 0.93025 0.93683 0.94477 0.95438 0.96071 0.98300 0.99530 0.99904 1.01819 1.02993 1.03889 1.04826 1.06346 1.07089 1.07878 1.08309 1.10023 1.16375 1.21656 1.23428 1.23706 1.26059 1.26441 1.27718 1.28602 1.29921 1.31279 1.32498 1.33662 1.34926 1.35983 1.37092 1.38373 1.39608 1.41088 1.41260 1.42563 1.43828 1.44558 1.45535 1.47225 1.48849 1.49785 1.50953 1.51416 1.55016 1.56631 1.58407 1.60448 1.61644 1.63950 1.65187 1.70667 1.72322 1.73270 1.76392 1.79064 1.79690 1.87307 1.94103 1.96269 1.98538 2.00023 2.01011 2.01728 2.03123 2.03386 2.11284 2.18586 2.23390 2.24842 2.27946 2.29664 2.30508 2.31730 2.34243 2.37575 2.41817 2.46735 2.50027 2.53479 2.54721 2.58385 2.65617 2.68103 2.69052 2.71434 2.73557 2.79716 2.84043 3.07443 3.08922 3.09640 3.10187 3.10634 3.12784 3.15088 3.16962 3.19224 3.19770 3.22397 3.24624 3.27998 3.28412 3.29291 3.30066 3.33065 3.44590 3.62826 3.65531 3.66073 3.70564 3.73255 3.76297 3.77302 3.79632 3.80578 3.81824 3.82436 3.84233 3.86137 3.86163 3.87320 3.88492 3.89016 3.90036 3.91514 3.95244 3.97815 4.08022 4.24356 4.26768 4.38237 4.63259 4.65646 4.95438 4.96569 4.96991 4.98651 5.00651 5.03718 5.30746 5.36353 5.37081 5.37952 5.40454 5.51246 5.60146 5.61064 5.63308 5.64400 5.65806 5.78070 6.29505 6.34031 6.35385 6.39288 6.43617 6.44571 6.53181 6.60522 6.65855 14.53372 49.84637 49.85885 49.87653 49.89343 49.90985 49.93815 66.82477 66.82845 66.85191 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 B F F F O H H H H H O H O H H H O H O H O H 0.820358 -0.351079 -0.337541 -0.391291 -0.812987 0.501390 0.566301 0.431937 0.296703 0.260789 -0.703614 0.273000 -0.680610 0.408524 0.444444 0.283394 -0.572879 0.265352 -0.715445 0.284459 -0.561130 0.289925 -0.00000 0.3214 2.4553 -1.0894 2.7052 -55.5534 -57.7132 -58.3247 -0.4859 2.5118 4.6873 1.6437 -0.5161 -1.1276 -0.4859 2.5118 4.6873 10.6539 3.4830 -14.3705 -16.6490 29.5990 -10.4507 13.0693 7.0358 13.2819 -14.9724 -1858.5454 -668.5533 -314.4738 -29.1699 -53.4565 -29.7350 11.0800 5.6104 18.4875 -327.2813 -268.3680 -166.9382 -7.0871 36.1546 55.8863 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-143 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF75 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5499758 RMSD=2.034e-09 Dipole=0.3434498,0.1858011,-0.9900997 Quadrupole=1.3934817,0.08951,-1.4829917,-0.0148104,1.6038767,3.5052463 PG=C01 [X(B1F3H12O6)] 0 -0.0485448595 -0.5931197123 0.8220896381 0 0.8020324807 -1.1914685596 1.7554047006 0 -1.3760472588 -0.9341468927 0.9842413265 0 0.1152715578 0.8144254539 0.8801001734 0 0.3863468732 -1.0746863781 -0.5497582467 0 1.3546474485 -0.8898294306 -0.7725138384 0 -0.236782111 -0.8382408559 -1.3250681954 0 -2.644192058 1.8026201479 -1.0907769977 0 -1.5293257281 1.683295162 0.8027975851 0 3.1323452647 1.0674706592 1.8895986528 0 -1.1507157595 -0.525658243 -2.49932137 0 -1.7741764681 -1.2245043497 -2.7204496908 0 2.8849730406 -0.5357865746 -0.9292953853 0 3.1773652843 -0.2344949437 -0.0351286269 0 -1.6866350483 0.3047617763 -2.3988565933 0 3.502496066 -1.2170050522 -1.2120071946 0 -2.4686916127 1.8550879918 0.6231075464 0 -2.911899107 1.0970849167 1.0218527067 0 -2.6453141601 1.622245136 -2.0617775702 0 -2.5738486024 2.469913494 -2.5089696073 0 3.2460704257 0.1412337939 1.6531796699 0 2.4398164937 -0.3044586428 1.9641242879 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.0485,-.5931,.8221;.802,-1.1915,1.7554;-1.376,-.9341,.9842;.1153,.8144,.8801;.3863,-1.0747,-.5498;1.3546,-.8898,-.7725;-.2368,-.8382,-1.3251;-2.6442,1.8026,-1.0908;-1.5293,1.6833,.8028;3.1323,1.0675,1.8896;-1.1507,-.5257,-2.4993;-1.7742,-1.2245,-2.7205;2.885,-.5358,-.9293;3.1774,-.2345,-.0351;-1.6866,.3048,-2.3989;3.5025,-1.217,-1.212;-2.4687,1.8551,.6231;-2.9119,1.0971,1.0219;-2.6453,1.6222,-2.0618;-2.5738,2.4699,-2.509;3.2461,.1412,1.6532;2.4398,-.3045,1.9641; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #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=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 CONF75 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 670.0762117079 22 22 22 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) -0.0207152176 0.000000 1.397348 0.000000 1.380165 2.324852 0.000000 1.418233 2.293776 2.300518 0.000000 1.517565 2.345252 2.340713 2.384685 0.000000 2.144702 2.605138 3.247283 2.677997 1.010642 0.000000 2.169287 3.270049 2.576826 2.778132 1.022400 1.685416 0.000000 4.016966 5.379757 3.661118 3.532071 4.213758 4.831283 3.581154 0.000000 2.715723 3.821905 2.628197 1.861615 3.620176 4.173713 3.543533 2.200634 0.000000 3.743688 3.248257 5.015152 3.191528 4.252036 3.752076 5.031584 6.541519 4.826132 0.000000 3.500158 4.728554 3.514662 3.849550 2.542595 3.064528 1.520478 3.104086 3.990841 6.336031 0.000000 3.990744 5.164418 3.737319 4.548759 3.066302 3.700811 2.111841 3.546300 4.574770 7.111937 0.962282 0.000000 3.417040 3.460661 4.687921 3.573266 2.584104 1.578551 3.161245 6.005488 5.235504 3.252352 4.330343 5.038873 0.000000 3.357072 3.124742 4.718283 3.363673 2.959822 2.072559 3.699305 6.257377 5.151017 2.324159 4.988918 5.719164 0.987828 0.000000 3.723443 5.068536 3.616174 3.776001 3.101499 3.649855 2.135779 2.207163 3.489368 6.495779 0.993428 1.565165 4.875011 5.434750 0.000000 4.139647 4.012317 5.357584 4.469554 3.188921 2.216631 3.760113 6.849424 6.147391 3.869858 4.877245 5.488053 0.961935 1.567188 5.536377 0.000000 3.448250 4.610991 3.017304 2.797479 4.255636 4.909201 4.003852 1.723645 0.971704 5.796202 4.141808 4.598436 6.065308 6.056203 3.485311 6.961356 0.000000 3.330990 4.423671 2.546794 3.043641 4.250292 5.036963 4.050898 2.243357 1.517609 6.106288 4.258372 4.548518 6.330638 6.322140 3.718911 7.175626 0.964365 0.000000 4.468528 5.862769 4.174256 4.114371 4.330198 4.896163 3.521045 0.987613 3.074890 7.021574 2.653066 3.049051 6.043484 6.438819 1.663866 6.824883 2.700744 3.139369 0.000000 5.182209 6.556461 5.022437 4.632257 5.016518 5.453094 4.219880 1.568916 3.560562 7.339952 3.316451 3.785885 6.428712 6.819837 2.342468 7.224780 3.193584 3.803373 0.961057 0.000000 3.476273 2.785654 4.792483 3.294350 3.809123 3.244158 4.686106 6.707063 5.089746 0.962674 6.084385 6.796819 2.694054 1.730976 6.385712 3.181173 6.054490 6.263610 7.120584 7.524473 0.000000 2.753091 1.874216 3.989673 2.798306 3.336105 3.001573 4.274095 6.294390 4.588457 1.538616 5.732643 6.367845 2.936589 2.132108 6.036088 3.471288 5.527696 5.611868 6.765990 7.269288 0.972303 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4568,-.6041,.6796;-1.7287,-1.036,1.0647;.5578,-1.0845,1.4825;-.2343,-.9643,-.674;-.4497,.9098,.7848;-1.1675,1.372,.244;.4612,1.3614,.6771;3.225,-.2862,-.8951;1.4858,-1.6344,-.9142;-3.2107,-.9988,-1.8255;1.802,2.0663,.5458;2.2431,2.2498,1.3811;-2.3595,1.9082,-.6412;-2.8754,1.1064,-.8997;2.4658,1.5936,-.0223;-2.9845,2.5352,-.265;2.4304,-1.8105,-.7693;2.4595,-2.1217,.143;3.5468,.6469,-.8612;3.8889,.8621,-1.7332;-3.4768,-.5107,-1.0396;-3.0076,-.9358,-.3016; 1.1379576 0.5431103 0.4682631 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= 292 RedAO= T EigKep= 2.20D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549975803610 -783.549975804 1 7.811817211867e+02 -3.199665942445e+03 9.648787489640e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. 1 Singlet-A 7.7633 159.71 0.0363 0.000 46 47 0.62529 46 48 -0.26756 46 49 0.12561 -783.264679466 2 Singlet-A 7.9244 156.46 0.0616 0.000 44 47 0.24854 44 48 0.15356 45 47 0.55697 45 48 -0.25762 3 Singlet-A 7.9441 156.07 0.0679 0.000 44 47 0.55667 44 48 0.28195 45 47 -0.24827 45 48 0.14490 4 Singlet-A 8.1017 153.03 0.0464 0.000 42 48 0.21029 43 47 0.63430 43 49 -0.12060 5 Singlet-A 8.2543 150.21 0.0530 0.000 42 47 0.57470 42 49 -0.12183 43 48 0.33629 43 51 0.10349 6 Singlet-A 8.4017 147.57 0.0096 0.000 46 47 0.30009 46 48 0.61667 46 49 -0.11200 7 Singlet-A 8.6029 144.12 0.0094 0.000 45 47 0.34328 45 48 0.57484 46 50 -0.11090 8 Singlet-A 8.6849 142.76 0.0029 0.000 43 47 -0.11099 44 47 -0.33713 44 48 0.58556 44 49 0.10893 9 Singlet-A 8.7349 141.94 0.0018 0.000 45 48 -0.12615 46 48 0.17966 46 49 0.62208 46 51 0.15048 10 Singlet-A 8.7657 141.44 0.0046 0.000 41 47 0.48335 42 47 0.28113 43 48 -0.38116 11 Singlet-A 8.8724 139.74 0.0047 0.000 41 47 0.48610 42 47 -0.18137 42 48 -0.14386 43 47 0.12467 43 48 0.40094 12 Singlet-A 8.9054 139.22 0.0029 0.000 41 47 0.11085 42 47 -0.15653 42 48 0.28658 43 47 -0.15869 43 48 0.14312 44 49 0.28411 44 51 -0.13029 45 48 0.11721 45 49 0.32981 45 50 0.11464 45 51 0.10265 46 50 0.18622 13 Singlet-A 8.9363 138.74 0.0007 0.000 42 48 -0.26629 43 47 0.12961 44 49 -0.31349 44 51 0.11107 45 48 0.15254 45 49 0.34817 45 50 0.11644 45 51 0.11748 46 50 0.23520 46 52 -0.10108 14 Singlet-A 9.0125 137.57 0.0037 0.000 42 48 -0.42495 43 47 0.10569 43 48 -0.13299 43 49 0.16431 44 48 -0.13559 44 49 0.44873 44 51 -0.14231 15 Singlet-A 9.0932 136.35 0.0007 0.000 40 47 0.47602 45 49 0.29497 45 50 -0.14500 46 50 -0.33274 46 52 0.10649 16 Singlet-A 9.0950 136.32 0.0090 0.000 40 47 0.49396 45 49 -0.33926 45 50 0.11527 46 50 0.26663 17 Singlet-A 9.1565 135.41 0.0027 0.000 39 47 0.27941 42 48 0.22941 42 51 -0.11624 43 49 0.52986 45 50 -0.13783 18 Singlet-A 9.1696 135.21 0.0020 0.000 39 47 0.52224 39 48 -0.16818 41 48 -0.10243 42 48 -0.12196 43 49 -0.29522 45 50 -0.17842 19 Singlet-A 9.2341 134.27 0.0040 0.000 39 47 0.18927 45 50 0.48765 45 52 -0.18282 46 49 -0.14197 46 50 -0.35818 20 Singlet-A 9.2926 133.42 0.0088 0.000 42 47 0.10599 42 49 0.58663 43 48 0.12320 43 51 -0.25900 PT2819.100S Fri Sep 30 01:49:44 2022 -24.65482 -24.65464 -24.64855 -19.17858 -19.15340 -19.15095 -19.14899 -19.13872 -19.13842 -6.87508 -1.21229 -1.16963 -1.16571 -1.07908 -1.04776 -1.04224 -1.03300 -1.03088 -1.01850 -0.60717 -0.60079 -0.56945 -0.56591 -0.55823 -0.55255 -0.54886 -0.53636 -0.51280 -0.50467 -0.46000 -0.44481 -0.43912 -0.43216 -0.41527 -0.41019 -0.40423 -0.40401 -0.39193 -0.38339 -0.37961 -0.37103 -0.35563 -0.34800 -0.34219 -0.33890 -0.33133 -0.01571 0.00084 0.01653 0.03446 0.04220 0.05560 0.07858 0.08474 0.10497 0.10936 0.11697 0.12663 0.13076 0.13862 0.14542 0.15405 0.16008 0.16398 0.17076 0.17746 0.17862 0.18602 0.19239 0.19580 0.20370 0.20918 0.21648 0.22892 0.23774 0.23830 0.25533 0.26267 0.26557 0.27461 0.27782 0.28098 0.28497 0.28913 0.29264 0.30293 0.30858 0.32576 0.33937 0.34345 0.34561 0.35415 0.36798 0.37516 0.37663 0.39958 0.40909 0.44916 0.46211 0.46633 0.48044 0.48829 0.49379 0.50166 0.51389 0.53187 0.53927 0.54535 0.56120 0.57093 0.58000 0.58145 0.60387 0.61365 0.62810 0.64409 0.68686 0.75224 0.91038 0.92543 0.93025 0.93683 0.94477 0.95438 0.96071 0.98300 0.99530 0.99904 1.01819 1.02993 1.03889 1.04826 1.06346 1.07089 1.07878 1.08309 1.10023 1.16375 1.21656 1.23428 1.23706 1.26059 1.26441 1.27718 1.28602 1.29921 1.31279 1.32498 1.33662 1.34926 1.35983 1.37092 1.38373 1.39608 1.41088 1.41260 1.42563 1.43828 1.44558 1.45535 1.47225 1.48849 1.49785 1.50953 1.51416 1.55016 1.56631 1.58407 1.60448 1.61644 1.63950 1.65187 1.70667 1.72322 1.73270 1.76392 1.79064 1.79690 1.87307 1.94103 1.96269 1.98538 2.00023 2.01011 2.01728 2.03123 2.03386 2.11284 2.18586 2.23390 2.24842 2.27946 2.29664 2.30508 2.31730 2.34243 2.37575 2.41817 2.46735 2.50027 2.53479 2.54721 2.58385 2.65617 2.68103 2.69052 2.71434 2.73557 2.79716 2.84043 3.07443 3.08922 3.09640 3.10187 3.10634 3.12784 3.15088 3.16962 3.19224 3.19770 3.22397 3.24624 3.27998 3.28412 3.29291 3.30066 3.33065 3.44590 3.62826 3.65531 3.66073 3.70564 3.73255 3.76297 3.77302 3.79632 3.80578 3.81824 3.82436 3.84233 3.86137 3.86163 3.87320 3.88492 3.89016 3.90036 3.91514 3.95244 3.97815 4.08022 4.24356 4.26768 4.38237 4.63259 4.65646 4.95438 4.96569 4.96991 4.98651 5.00651 5.03718 5.30746 5.36353 5.37081 5.37952 5.40454 5.51246 5.60146 5.61064 5.63308 5.64400 5.65806 5.78070 6.29505 6.34031 6.35385 6.39288 6.43617 6.44571 6.53181 6.60522 6.65855 14.53372 49.84637 49.85885 49.87653 49.89343 49.90985 49.93815 66.82477 66.82845 66.85191 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 B F F F O H H H H H O H O H H H O H O H O H 0.820358 -0.351079 -0.337541 -0.391291 -0.812987 0.501390 0.566301 0.431937 0.296703 0.260789 -0.703614 0.273000 -0.680610 0.408524 0.444444 0.283394 -0.572879 0.265352 -0.715445 0.284459 -0.561130 0.289925 -0.00000 0.3214 2.4553 -1.0894 2.7052 -55.5534 -57.7132 -58.3247 -0.4859 2.5118 4.6873 1.6437 -0.5161 -1.1276 -0.4859 2.5118 4.6873 10.6539 3.4830 -14.3705 -16.6490 29.5990 -10.4507 13.0693 7.0358 13.2819 -14.9724 -1858.5454 -668.5533 -314.4738 -29.1699 -53.4565 -29.7350 11.0800 5.6104 18.4875 -327.2813 -268.3680 -166.9382 -7.0871 36.1546 55.8863 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-143 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF75 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5499758 RMSD=2.034e-09 PG=C01 [X(B1F3H12O6)] 0 -0.0485448595 -0.5931197123 0.8220896381 0 0.8020324807 -1.1914685596 1.7554047006 0 -1.3760472588 -0.9341468927 0.9842413265 0 0.1152715578 0.8144254539 0.8801001734 0 0.3863468732 -1.0746863781 -0.5497582467 0 1.3546474485 -0.8898294306 -0.7725138384 0 -0.236782111 -0.8382408559 -1.3250681954 0 -2.644192058 1.8026201479 -1.0907769977 0 -1.5293257281 1.683295162 0.8027975851 0 3.1323452647 1.0674706592 1.8895986528 0 -1.1507157595 -0.525658243 -2.49932137 0 -1.7741764681 -1.2245043497 -2.7204496908 0 2.8849730406 -0.5357865746 -0.9292953853 0 3.1773652843 -0.2344949437 -0.0351286269 0 -1.6866350483 0.3047617763 -2.3988565933 0 3.502496066 -1.2170050522 -1.2120071946 0 -2.4686916127 1.8550879918 0.6231075464 0 -2.911899107 1.0970849167 1.0218527067 0 -2.6453141601 1.622245136 -2.0617775702 0 -2.5738486024 2.469913494 -2.5089696073 0 3.2460704257 0.1412337939 1.6531796699 0 2.4398164937 -0.3044586428 1.9641242879 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.0485,-.5931,.8221;.802,-1.1915,1.7554;-1.376,-.9341,.9842;.1153,.8144,.8801;.3863,-1.0747,-.5498;1.3546,-.8898,-.7725;-.2368,-.8382,-1.3251;-2.6442,1.8026,-1.0908;-1.5293,1.6833,.8028;3.1323,1.0675,1.8896;-1.1507,-.5257,-2.4993;-1.7742,-1.2245,-2.7205;2.885,-.5358,-.9293;3.1774,-.2345,-.0351;-1.6866,.3048,-2.3989;3.5025,-1.217,-1.212;-2.4687,1.8551,.6231;-2.9119,1.0971,1.0219;-2.6453,1.6222,-2.0618;-2.5738,2.4699,-2.509;3.2461,.1412,1.6532;2.4398,-.3045,1.9641; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #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 6Agua-BF3 CONF75 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 670.0762117079 22 22 22 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) -0.0207152176 0.000000 1.397348 0.000000 1.380165 2.324852 0.000000 1.418233 2.293776 2.300518 0.000000 1.517565 2.345252 2.340713 2.384685 0.000000 2.144702 2.605138 3.247283 2.677997 1.010642 0.000000 2.169287 3.270049 2.576826 2.778132 1.022400 1.685416 0.000000 4.016966 5.379757 3.661118 3.532071 4.213758 4.831283 3.581154 0.000000 2.715723 3.821905 2.628197 1.861615 3.620176 4.173713 3.543533 2.200634 0.000000 3.743688 3.248257 5.015152 3.191528 4.252036 3.752076 5.031584 6.541519 4.826132 0.000000 3.500158 4.728554 3.514662 3.849550 2.542595 3.064528 1.520478 3.104086 3.990841 6.336031 0.000000 3.990744 5.164418 3.737319 4.548759 3.066302 3.700811 2.111841 3.546300 4.574770 7.111937 0.962282 0.000000 3.417040 3.460661 4.687921 3.573266 2.584104 1.578551 3.161245 6.005488 5.235504 3.252352 4.330343 5.038873 0.000000 3.357072 3.124742 4.718283 3.363673 2.959822 2.072559 3.699305 6.257377 5.151017 2.324159 4.988918 5.719164 0.987828 0.000000 3.723443 5.068536 3.616174 3.776001 3.101499 3.649855 2.135779 2.207163 3.489368 6.495779 0.993428 1.565165 4.875011 5.434750 0.000000 4.139647 4.012317 5.357584 4.469554 3.188921 2.216631 3.760113 6.849424 6.147391 3.869858 4.877245 5.488053 0.961935 1.567188 5.536377 0.000000 3.448250 4.610991 3.017304 2.797479 4.255636 4.909201 4.003852 1.723645 0.971704 5.796202 4.141808 4.598436 6.065308 6.056203 3.485311 6.961356 0.000000 3.330990 4.423671 2.546794 3.043641 4.250292 5.036963 4.050898 2.243357 1.517609 6.106288 4.258372 4.548518 6.330638 6.322140 3.718911 7.175626 0.964365 0.000000 4.468528 5.862769 4.174256 4.114371 4.330198 4.896163 3.521045 0.987613 3.074890 7.021574 2.653066 3.049051 6.043484 6.438819 1.663866 6.824883 2.700744 3.139369 0.000000 5.182209 6.556461 5.022437 4.632257 5.016518 5.453094 4.219880 1.568916 3.560562 7.339952 3.316451 3.785885 6.428712 6.819837 2.342468 7.224780 3.193584 3.803373 0.961057 0.000000 3.476273 2.785654 4.792483 3.294350 3.809123 3.244158 4.686106 6.707063 5.089746 0.962674 6.084385 6.796819 2.694054 1.730976 6.385712 3.181173 6.054490 6.263610 7.120584 7.524473 0.000000 2.753091 1.874216 3.989673 2.798306 3.336105 3.001573 4.274095 6.294390 4.588457 1.538616 5.732643 6.367845 2.936589 2.132108 6.036088 3.471288 5.527696 5.611868 6.765990 7.269288 0.972303 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4568,-.6041,.6796;-1.7287,-1.036,1.0647;.5578,-1.0845,1.4825;-.2343,-.9643,-.674;-.4497,.9098,.7848;-1.1675,1.372,.244;.4612,1.3614,.6771;3.225,-.2862,-.8951;1.4858,-1.6344,-.9142;-3.2107,-.9988,-1.8255;1.802,2.0663,.5458;2.2431,2.2498,1.3811;-2.3595,1.9082,-.6412;-2.8754,1.1064,-.8997;2.4658,1.5936,-.0223;-2.9845,2.5352,-.265;2.4304,-1.8105,-.7693;2.4595,-2.1217,.143;3.5468,.6469,-.8612;3.8889,.8621,-1.7332;-3.4768,-.5107,-1.0396;-3.0076,-.9358,-.3016; 1.1379576 0.5431103 0.4682631 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= 498 RedAO= T EigKep= 4.49D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 552 552 552 552 552 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.554822879009 -783.592068228926 -0.037245349916 -783.592259901933 -0.000191673008 -783.592527342235 -0.000267440302 -783.592543054993 -0.000015712757 -783.592544144835 -0.000001089842 -783.592544208748 -0.000000063912 -783.592544220564 -0.000000011817 -783.592544220568 -0.000000000003 -783.592544220684 -0.000000000116 -783.592544221 10 7.810587172292e+02 -3.199871758562e+03 9.651650006219e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 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. PT1352.500S Fri Sep 30 01:52:52 2022 -24.65178 -24.65056 -24.64491 -19.17539 -19.15247 -19.14991 -19.14775 -19.13750 -19.13671 -6.86302 -1.20662 -1.16484 -1.16062 -1.07559 -1.04545 -1.03984 -1.03037 -1.02823 -1.01591 -0.60349 -0.59602 -0.56695 -0.56366 -0.55553 -0.55008 -0.54532 -0.53204 -0.50834 -0.50034 -0.45846 -0.44349 -0.43712 -0.42987 -0.41325 -0.40874 -0.40259 -0.40217 -0.38994 -0.38222 -0.37728 -0.36944 -0.35514 -0.34748 -0.34174 -0.33819 -0.33048 -0.01547 0.00071 0.01603 0.03404 0.04095 0.05469 0.07800 0.08314 0.10325 0.10759 0.11409 0.12505 0.13034 0.13711 0.14377 0.15195 0.15736 0.16188 0.16754 0.17514 0.17609 0.18343 0.18933 0.19212 0.20050 0.20624 0.21139 0.22229 0.22983 0.23166 0.24698 0.25261 0.25900 0.26084 0.27116 0.27381 0.27615 0.28272 0.28759 0.29070 0.30233 0.31535 0.32451 0.32922 0.33610 0.34239 0.35224 0.36947 0.37200 0.38115 0.39146 0.41124 0.41872 0.41973 0.44201 0.45063 0.46088 0.46931 0.47247 0.48612 0.49584 0.51313 0.52353 0.53005 0.53739 0.54493 0.55114 0.56125 0.56763 0.57786 0.59088 0.61109 0.62011 0.62582 0.64509 0.65335 0.65833 0.66575 0.68406 0.68967 0.70977 0.71210 0.72018 0.75062 0.76127 0.77851 0.77963 0.79105 0.80939 0.81358 0.82802 0.84015 0.84170 0.85141 0.86531 0.88217 0.88556 0.91331 0.92047 0.93308 0.94005 0.94240 0.95193 0.96767 0.97563 0.98969 1.00637 1.00950 1.02303 1.02938 1.03972 1.04644 1.05241 1.05747 1.06968 1.08731 1.09321 1.10459 1.10745 1.11334 1.13909 1.14252 1.14816 1.15317 1.15764 1.16854 1.18693 1.19393 1.20654 1.21446 1.22111 1.23192 1.25052 1.25545 1.26899 1.27371 1.29815 1.30705 1.30969 1.32532 1.33345 1.33664 1.34739 1.36228 1.37195 1.38035 1.38996 1.40007 1.41634 1.42007 1.43175 1.44381 1.44691 1.46992 1.48216 1.49063 1.50743 1.51411 1.52947 1.53519 1.54284 1.56094 1.56593 1.57429 1.59092 1.60087 1.61113 1.62665 1.65463 1.66358 1.67192 1.68891 1.70986 1.72336 1.73940 1.74425 1.75855 1.78439 1.80740 1.82739 1.84052 1.88042 1.90352 1.94824 1.97481 2.00490 2.03402 2.08496 2.13561 2.17615 2.18374 2.20541 2.22932 2.23163 2.23925 2.27397 2.28362 2.35026 2.37825 2.50335 2.56250 2.59957 2.63735 2.66190 2.68021 2.71252 2.72598 2.75309 2.76263 2.77113 2.78358 2.80326 2.81421 2.81969 2.86780 2.89964 2.97495 3.04131 3.09098 3.11706 3.13159 3.16018 3.17800 3.18226 3.20528 3.22801 3.24011 3.26915 3.28730 3.31454 3.32335 3.34657 3.36607 3.36972 3.38118 3.39053 3.40079 3.41288 3.42077 3.45140 3.45979 3.46933 3.47831 3.49559 3.51708 3.53821 3.56408 3.61038 3.62826 3.65707 3.70011 3.75487 3.75611 3.79191 3.80293 3.82462 3.94980 3.98970 4.00326 4.00933 4.01643 4.04117 4.13056 4.16083 4.16538 4.17337 4.20148 4.22120 4.25119 4.27475 4.28552 4.29439 4.31482 4.33197 4.37826 4.60253 4.61033 4.61686 4.62690 4.63871 4.64885 4.66406 4.67510 4.70226 4.71644 4.72943 4.73598 4.74767 4.76839 4.79063 4.80473 4.82148 4.83600 4.83878 4.84941 4.90284 4.91830 4.93028 4.94427 4.97635 4.97683 5.00091 5.04363 5.06019 5.07117 5.07234 5.09033 5.10554 5.11102 5.13631 5.14228 5.15687 5.17350 5.17898 5.19169 5.22832 5.23079 5.24189 5.26811 5.27583 5.27908 5.28595 5.29718 5.35514 5.37460 5.38073 5.40533 5.41233 5.42745 5.43813 5.45658 5.46168 5.49244 5.50120 5.51980 5.55161 5.56369 5.56981 5.59063 5.59470 5.60116 5.61046 5.65931 5.67906 5.70756 5.72447 5.73516 5.75421 5.77176 5.77767 5.79557 5.82453 5.87584 5.93665 6.08963 6.42392 6.46176 6.49093 6.51477 6.53610 6.59939 6.64474 6.64909 6.65194 6.66881 6.70099 6.71962 6.74799 6.76066 6.76286 6.80473 6.87130 6.89939 6.91926 6.93730 6.94198 6.94804 6.95684 6.98476 7.00643 7.01057 7.03262 7.03688 7.06011 7.08116 7.09335 7.13629 7.19121 7.24346 7.33308 7.37004 7.43904 7.44215 7.47667 7.64367 8.02222 8.05404 14.35697 14.36024 14.36796 14.37965 14.38100 14.38416 14.39591 14.40308 14.40884 14.41785 14.42923 14.43268 14.44182 14.44750 14.44962 14.46447 14.47614 14.59922 14.64467 14.65051 14.65680 14.65880 14.66214 14.79264 14.93940 15.02856 15.03107 15.04757 15.06581 15.09038 16.02230 19.33036 19.34985 19.36139 19.36763 19.38531 19.38961 19.41503 19.43109 19.45353 19.47601 19.49685 19.53981 19.60247 19.60387 19.61800 49.98921 49.99179 50.00259 50.01717 50.02360 50.09372 66.99070 67.06168 67.08011 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 B F F F O H H H H H O H O H H H O H O H O H 1.097744 -0.392654 -0.339614 -0.407933 -1.108875 0.561597 0.655433 0.463411 0.309090 0.230421 -0.724974 0.234154 -0.693293 0.447456 0.487621 0.239747 -0.585571 0.251065 -0.708474 0.236871 -0.565812 0.312590 -0.00000 0.3028 2.5256 -1.0993 2.7711 -54.7018 -57.2333 -57.9026 -0.5580 2.5002 4.5212 1.9108 -0.6207 -1.2901 -0.5580 2.5002 4.5212 9.6745 4.2665 -13.8739 -15.5084 28.7600 -10.6771 12.5032 6.6603 12.6242 -14.1485 -1831.4249 -664.8690 -313.3384 -28.1936 -50.0314 -30.5836 10.2844 5.5396 18.1062 -326.9568 -268.0736 -165.4730 -6.4122 34.2607 54.2898 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-143 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF75 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5925442 RMSD=1.959e-09 Dipole=0.3600049,0.1803597,-1.0131344 Quadrupole=1.5772111,-0.0504624,-1.5267487,-0.0939061,1.6173232,3.386294 PG=C01 [X(B1F3H12O6)] 0 -0.0485448595 -0.5931197123 0.8220896381 0 0.8020324807 -1.1914685596 1.7554047006 0 -1.3760472588 -0.9341468927 0.9842413265 0 0.1152715578 0.8144254539 0.8801001734 0 0.3863468732 -1.0746863781 -0.5497582467 0 1.3546474485 -0.8898294306 -0.7725138384 0 -0.236782111 -0.8382408559 -1.3250681954 0 -2.644192058 1.8026201479 -1.0907769977 0 -1.5293257281 1.683295162 0.8027975851 0 3.1323452647 1.0674706592 1.8895986528 0 -1.1507157595 -0.525658243 -2.49932137 0 -1.7741764681 -1.2245043497 -2.7204496908 0 2.8849730406 -0.5357865746 -0.9292953853 0 3.1773652843 -0.2344949437 -0.0351286269 0 -1.6866350483 0.3047617763 -2.3988565933 0 3.502496066 -1.2170050522 -1.2120071946 0 -2.4686916127 1.8550879918 0.6231075464 0 -2.911899107 1.0970849167 1.0218527067 0 -2.6453141601 1.622245136 -2.0617775702 0 -2.5738486024 2.469913494 -2.5089696073 0 3.2460704257 0.1412337939 1.6531796699 0 2.4398164937 -0.3044586428 1.9641242879