Gaussian 16 GINC-CIBELES2-121 LAMSABHI Optimization 6Agua-BF3 CONF98 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:.5447,.478,.3291;.9673,-.2,1.4479;-.824,.7933,.442;1.2754,1.6351,.1049;.7465,-.4171,-.8735;.284,-1.3444,-.8313;.5991,.028,-1.7768;.3452,2.97,-1.1152;-1.428,-.3785,3.408;.4641,-2.7108,2.1711;.3261,.8039,-3.0744;1.1148,.9287,-3.6076;-.3623,-2.6476,-.692;-1.267,-2.6725,-1.0115;.0567,1.7018,-2.7664;-.3997,-2.8637,.2839;-1.8821,-.7816,2.6645;-1.6961,-.1914,1.9234;-.2585,3.1242,-1.8531;-1.133,3.0518,-1.4622;-.4192,-2.9758,1.9013;-1.0011,-2.2565,2.2292; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212276/Gau-22253.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212276/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF98/ #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 CONF98 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 9 10 11 11 13 13 15 16 17 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 14 16 19 21 18 22 20 22 1.3748 1.409 1.3868 1.5127 1.0371 1.0177 1.4614 1.5364 0.9658 0.9599 0.9608 0.9602 0.9867 0.9598 1.0003 1.7195 1.6214 0.9655 1.7724 0.9606 0.9816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 18 8 8 15 10 10 16 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 18 22 22 15 20 20 16 22 22 110.1045 112.3975 108.3083 109.7648 109.0082 107.1522 115.9244 115.3059 111.2601 112.8736 104.1489 106.2254 114.0947 107.588 106.4975 104.279 107.7282 102.967 99.1583 104.2427 108.7034 104.4753 104.4217 106.839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 17 5 5 11 13 17 6 7 15 16 22 6 7 15 16 22 13 11 19 21 21 13 11 19 21 21 9 8 1 1 1 9 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.2105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.3462 165.9355 171.4098 170.6166 181.4376 181.7908 176.8734 179.0823 179.3819 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 14 14 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 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 10 16 10 16 56.2528 -171.2303 -63.544 68.9728 177.7293 -49.7539 112.233 -1.8907 -114.3486 131.5277 88.7842 -28.5875 -45.7356 -163.1073 31.8417 -74.7107 -84.425 169.0226 -44.8891 64.0136 -165.5869 -56.6842 -28.215 -136.1134 80.2798 -27.6186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 456 302 677.1040525070 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= 2.39D-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) 0.00074 0.00138 0.00271 0.00454 0.00536 0.00621 0.01018 0.01263 0.01879 0.02278 0.02362 0.02669 0.02906 0.03122 0.03415 0.03571 0.03698 0.04411 0.04731 0.05233 0.05743 0.06158 0.06901 0.07172 0.08044 0.08482 0.09447 0.09877 0.10785 0.11334 0.11945 0.12481 0.12722 0.13568 0.15041 0.15690 0.16366 0.17341 0.21992 0.24391 0.25499 0.28203 0.31825 0.37419 0.41864 0.43334 0.47560 0.48398 0.48972 0.50854 0.52182 0.54586 0.55126 0.55348 0.55407 0.55673 0.56476 0.58809 1.52193 2.87570 -5.49947019e-09 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 2.61343 2.67924 2.63936 2.86590 1.93762 1.90948 2.86899 2.97951 1.83746 1.81672 1.82628 1.81827 1.86596 1.81813 1.88681 3.26840 3.15150 1.83676 3.43512 1.81834 1.84985 1.93233 1.97602 1.88041 1.90741 1.89567 1.86925 2.01144 2.00637 1.94822 2.07009 1.83984 1.86524 2.07159 1.86096 1.86587 1.85799 2.18817 1.79583 1.75444 1.84855 2.09230 1.80298 1.81140 1.82608 3.10411 3.05477 2.85893 2.91825 2.83218 3.22739 3.17982 3.06935 3.12793 3.27477 0.98071 -2.99899 -1.11323 1.19026 3.11183 -0.86786 2.18685 0.11222 -1.78730 2.42125 1.71130 -0.38596 -0.63753 -2.73479 0.27497 -1.67732 -1.87756 2.45333 -0.49872 1.36251 -2.68224 -0.82101 -1.30932 -3.12972 0.75885 -1.06155 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00009 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00009 0.00004 -0.00000 0.00006 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00007 0.00002 0.00004 0.00001 0.00005 0.00001 -0.00009 0.00002 0.00001 -0.00002 0.00005 0.00018 -0.00010 0.00001 -0.00006 -0.00010 -0.00002 -0.00017 -0.00010 0.00002 -0.00008 0.00003 -0.00018 -0.00012 0.00002 0.00008 -0.00007 0.00002 0.00016 0.00017 0.00018 0.00019 0.00016 0.00018 -0.00003 -0.00010 -0.00008 -0.00015 -0.00061 -0.00054 -0.00054 -0.00047 0.00007 0.00016 0.00002 0.00012 0.00054 0.00045 0.00066 0.00057 -0.00031 -0.00015 -0.00015 0.00001 -0.00003 0.00002 -0.00003 0.00006 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00006 0.00001 0.00004 0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00003 -0.00000 -0.00001 -0.00002 -0.00004 0.00007 -0.00004 0.00001 0.00006 -0.00000 -0.00004 -0.00004 0.00005 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00005 -0.00004 0.00006 0.00009 -0.00004 -0.00010 0.00004 0.00000 -0.00010 0.00001 -0.00010 0.00002 -0.00008 0.00006 0.00003 -0.00006 -0.00010 -0.00004 -0.00002 0.00004 0.00006 -0.00002 -0.00002 -0.00009 -0.00008 0.00004 0.00004 0.00001 0.00001 -0.00001 0.00001 -0.00006 -0.00004 -0.00002 0.00004 -0.00002 0.00004 0.00002 -0.00001 -0.00008 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00009 0.00010 0.00001 0.00009 0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00004 0.00000 -0.00009 0.00000 -0.00000 0.00008 0.00001 0.00002 -0.00004 0.00001 -0.00003 -0.00005 0.00010 0.00017 -0.00010 -0.00000 -0.00005 -0.00011 -0.00002 -0.00017 -0.00011 0.00002 -0.00003 0.00007 -0.00023 -0.00006 0.00011 0.00005 -0.00017 0.00006 0.00016 0.00007 0.00018 0.00010 0.00019 0.00010 0.00004 -0.00007 -0.00014 -0.00025 -0.00065 -0.00055 -0.00051 -0.00040 0.00004 0.00015 -0.00007 0.00004 0.00059 0.00049 0.00067 0.00058 -0.00032 -0.00014 -0.00021 -0.00002 2.61341 2.67928 2.63934 2.86594 1.93764 1.90948 2.86891 2.97951 1.83746 1.81673 1.82629 1.81827 1.86596 1.81813 1.88680 3.26849 3.15160 1.83677 3.43521 1.81835 1.84985 1.93232 1.97604 1.88041 1.90742 1.89563 1.86926 2.01136 2.00638 1.94822 2.07017 1.83985 1.86526 2.07155 1.86097 1.86585 1.85794 2.18827 1.79600 1.75434 1.84855 2.09225 1.80287 1.81138 1.82591 3.10400 3.05479 2.85890 2.91832 2.83195 3.22733 3.17993 3.06939 3.12776 3.27482 0.98086 -2.99892 -1.11305 1.19035 3.11202 -0.86777 2.18689 0.11215 -1.78745 2.42100 1.71065 -0.38651 -0.63803 -2.73520 0.27502 -1.67717 -1.87763 2.45337 -0.49813 1.36300 -2.68157 -0.82044 -1.30964 -3.12986 0.75865 -1.06157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.001247 0.000286 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.261411e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 13 13 15 16 17 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 14 16 19 21 18 22 20 22 1.383 1.4178 1.3967 1.5166 1.0253 1.0105 1.5182 1.5767 0.9723 0.9614 0.9664 0.9622 0.9874 0.9621 0.9985 1.7296 1.6677 0.972 1.8178 0.9622 0.9789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 18 8 8 15 10 10 16 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 18 22 22 15 20 20 16 22 22 110.7141 113.2176 107.7397 109.2865 108.6139 107.1002 115.2472 114.9568 111.6248 118.6077 105.4152 106.8703 118.6933 106.6249 106.9067 106.4552 125.3728 102.8934 100.5221 105.9144 119.8799 103.3032 103.7859 104.627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 13 17 5 5 11 13 6 7 15 16 22 6 7 15 16 13 11 19 21 21 13 11 19 21 9 8 1 1 1 9 8 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 177.8526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.0253 163.8047 167.2034 162.2717 184.9158 182.1904 175.8605 179.2173 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 14 14 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 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 10 16 10 56.1903 -171.8294 -63.7837 68.1966 178.2949 -49.7248 125.2974 6.4298 -102.4049 138.7274 98.0505 -22.1139 -36.5276 -156.692 15.7548 -96.1032 -107.5764 140.5656 -28.5746 78.0659 -153.6809 -47.0405 -75.0186 -179.3199 43.4791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0215650632 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:.5447,.4781,.3291;.9673,-.2,1.4479;-.824,.7933,.442;1.2754,1.6351,.1049;.7465,-.4171,-.8735;.284,-1.3444,-.8313;.5991,.028,-1.7768;.3451,2.97,-1.1152;-1.428,-.3785,3.408;.4641,-2.7108,2.1711;.3261,.8039,-3.0744;1.1148,.9287,-3.6076;-.3623,-2.6476,-.692;-1.267,-2.6725,-1.0115;.0567,1.7018,-2.7664;-.3997,-2.8637,.284;-1.8821,-.7816,2.6645;-1.6961,-.1914,1.9234;-.2585,3.1242,-1.8531;-1.133,3.0518,-1.4622;-.4192,-2.9758,1.9013;-1.0011,-2.2565,2.2292; 0.000000 1.374815 0.000000 1.408996 2.281905 0.000000 1.386760 2.294802 2.286889 0.000000 1.512695 2.341995 2.379477 2.334233 0.000000 2.176154 2.640322 2.723654 3.276729 1.037129 0.000000 2.154082 3.253637 2.744713 2.565343 1.017705 1.696115 0.000000 2.887140 4.123750 2.920584 2.033727 3.419332 4.324161 3.026109 0.000000 3.755623 3.100208 3.245765 4.719465 4.802227 4.672818 5.581752 5.900458 0.000000 3.683531 2.660943 4.114317 4.880019 3.822392 3.303591 4.806780 6.563964 3.248074 0.000000 3.426047 4.676586 3.699714 3.420584 2.551774 3.106247 1.536363 2.920765 6.818840 6.315684 0.000000 4.003218 5.182082 4.491827 3.782583 3.069516 3.683088 2.104550 3.312363 7.575835 6.860224 0.960168 0.000000 3.411018 3.512565 3.652210 4.653959 2.497578 1.461359 3.043069 5.677800 4.805661 2.980621 4.250085 4.844872 0.000000 3.873620 4.141732 3.784172 5.125007 3.026574 2.049847 3.370562 5.869175 4.981944 3.623099 4.345013 5.037981 0.959758 0.000000 3.364238 4.712426 3.448917 3.120045 2.923838 3.616081 2.018722 2.101943 6.682478 6.634514 0.986749 1.557261 4.837018 4.895559 0.000000 3.472919 3.212324 3.684877 4.803917 2.939317 2.004863 3.688672 6.045207 4.122298 2.081060 5.025633 5.640933 1.000260 1.570633 5.509743 0.000000 3.595884 3.152429 2.922254 4.728881 4.422740 4.150855 5.151417 5.772469 0.959913 3.077416 6.350263 7.158676 4.130153 4.179331 6.278682 3.492861 0.000000 2.830391 2.705536 1.981120 3.933590 3.720253 3.583091 4.359750 4.836762 1.520120 3.327977 5.482564 6.304625 3.827838 3.866960 5.352702 3.392602 0.965485 0.000000 3.522703 4.842505 3.319729 2.899057 3.809278 4.615956 3.213674 0.965808 6.427733 7.124911 2.686479 3.128086 5.888401 5.943644 1.719514 6.359422 6.188742 5.227064 0.000000 3.556336 4.842946 2.970243 3.203686 3.989031 4.661811 3.498898 1.520571 5.964246 6.997098 3.127516 3.763446 5.802635 5.743530 2.222370 6.211267 5.682044 4.722039 0.960636 0.000000 3.915387 3.135824 4.061976 5.230654 3.950424 3.259307 4.856790 6.710929 3.167677 0.960831 6.292856 6.924348 2.614592 3.048790 6.625332 1.621359 2.745481 3.063367 7.164665 6.939390 0.000000 3.671230 2.952038 3.539348 4.984007 4.008106 3.442407 4.881386 6.349358 2.258069 1.535103 6.265522 6.977930 3.015699 3.278087 6.460996 2.124719 1.772379 2.200328 6.794832 6.467032 0.981603 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:-.2782,-.499,.6209;.8805,-.7578,1.3141;-.1783,-.9981,-.693;-1.3965,-1.0343,1.2421;-.4737,1,.5649;.3081,1.5442,.1546;-1.371,1.3082,.1968;-3.003,-1.2333,.0111;2.7594,-2.3709,-.551;3.2662,.3957,1.0733;-2.7473,1.6476,-.3958;-3.3385,2.0539,.2424;1.4595,2.2531,-.3997;1.4302,2.363,-1.3527;-3.1392,.7688,-.6143;2.2742,1.7078,-.2016;2.6367,-1.6334,-1.153;1.6818,-1.4911,-1.1638;-3.4963,-.9075,-.7527;-3.022,-1.2621,-1.5091;3.4394,.64,.1603;3.2471,-.1752,-.3515; 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0.000000 1.382969 0.000000 1.417795 2.304303 0.000000 1.396687 2.320838 2.295426 0.000000 1.516571 2.343224 2.383854 2.344439 0.000000 2.162826 2.622524 2.712097 3.272368 1.025344 0.000000 2.148063 3.248554 2.732847 2.565074 1.010455 1.684038 0.000000 2.793952 4.022501 2.907542 1.862314 3.347541 4.260372 2.983370 0.000000 4.312418 4.135389 3.307541 5.346311 5.162559 4.909902 5.729043 6.038319 0.000000 3.209040 2.161342 3.558842 4.426872 3.565589 3.148023 4.540076 5.981387 3.686743 0.000000 3.446508 4.705856 3.696973 3.430266 2.584400 3.136674 1.576686 2.931312 6.748294 6.071545 0.000000 4.146758 5.334767 4.578400 3.967426 3.177966 3.740214 2.205566 3.460471 7.673341 6.733376 0.962189 0.000000 3.431697 3.486842 3.679097 4.692042 2.540930 1.518205 3.103278 5.694441 4.863098 2.969253 4.360806 4.935293 0.000000 4.010258 4.222482 3.956607 5.272534 3.139826 2.152491 3.496055 6.037981 4.846032 3.628080 4.510960 5.129906 0.962113 0.000000 3.406079 4.757216 3.514637 3.105758 2.972481 3.679683 2.070897 2.133321 6.659510 6.338267 0.987425 1.565969 4.996655 5.158319 0.000000 3.444180 3.154595 3.637421 4.794590 2.956111 2.041874 3.708693 5.982972 4.262645 2.111145 5.087639 5.720084 0.998456 1.575215 5.609093 0.000000 3.707237 3.583081 2.781416 4.882882 4.365267 4.018046 4.948677 5.651207 0.961366 3.062438 6.026795 6.935560 3.908316 3.891521 6.044714 3.344329 0.000000 2.887109 3.011433 1.831611 3.989418 3.666611 3.502518 4.187290 4.681028 1.548655 3.105491 5.219389 6.135448 3.749782 3.823202 5.160803 3.349935 0.971972 0.000000 3.535305 4.846664 3.457844 2.772128 3.825050 4.671655 3.233560 0.972341 6.524384 6.699125 2.690310 3.168910 6.060778 6.284841 1.729565 6.458732 6.124725 5.164256 0.000000 3.881043 5.167636 3.448050 3.279481 4.338300 5.085797 3.810708 1.544155 6.203386 6.912050 3.300333 3.896549 6.370561 6.496998 2.361241 6.706523 5.906419 4.964814 0.962226 0.000000 3.727531 2.925846 3.822226 5.053368 3.883772 3.248898 4.785338 6.448342 3.465301 0.966426 6.253280 6.951524 2.650543 3.118138 6.587881 1.667702 2.760771 3.031739 7.075632 7.226081 0.000000 3.674088 3.043876 3.415506 5.002554 4.050012 3.488540 4.873700 6.228960 2.500376 1.530713 6.244166 7.032374 3.021957 3.286429 6.474359 2.136344 1.817788 2.244455 6.821918 6.845604 0.978897 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:-.2811,-.4349,.7115;.8204,-.6366,1.523;-.0881,-1.0408,-.5557;-1.471,-.9055,1.2714;-.4419,1.0601,.5138;.3784,1.5412,.1305;-1.2911,1.339,.0427;-2.913,-1.1638,.1216;2.7095,-2.3605,-1.7268;2.8758,-.0747,1.161;-2.6389,1.6301,-.722;-3.2649,2.2486,-.333;1.6699,2.184,-.3425;1.7753,2.3736,-1.2799;-3.0986,.7585,-.7848;2.4085,1.5626,-.0872;2.4783,-1.4444,-1.549;1.5422,-1.4425,-1.2874;-3.543,-.8992,-.5701;-3.4219,-1.5252,-1.2908;3.3631,.2885,.4095;3.2539,-.3889,-.2886; 1.2136463 0.5428982 0.4885931 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= 2.35D-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 -5.19200866e-01 1.95611062e-01 -4.38365193e-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 0.003072094 -0.001440926 -0.002504954 0.001883012 -0.006208854 0.005787659 -0.008238649 0.000341236 0.000510809 0.002135647 0.008046076 -0.003917887 0.000084494 -0.001746080 -0.002098170 0.001297257 0.003790500 0.000279689 0.000387428 -0.001100997 0.003638153 0.003066665 -0.000978892 0.004630829 0.000578334 0.001773981 0.003003092 0.003026747 0.000946475 0.001738874 -0.000598272 -0.001216995 -0.000376531 0.001614930 0.000230530 -0.002785594 0.000678495 -0.001505535 -0.000470582 -0.002631475 -0.001275217 -0.001556148 -0.000289740 0.002052269 -0.000570747 -0.000887694 -0.000934451 0.000268733 -0.001541753 -0.003678733 0.000146253 0.001494652 0.003939086 -0.004293524 0.000184709 -0.000784337 -0.003303722 -0.003342220 0.000981274 0.001547603 -0.000749103 -0.002302061 -0.001136785 -0.001225555 0.001071652 0.001462949 0.008238649 0.002653435 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.549106466230 -783.549106701656 -0.000000235425 -783.549106696777 0.000000004878 -783.549106707267 -0.000000010489 -783.549106707298 -0.000000000031 -783.549106707293 0.000000000005 -783.549106707 6 7.811809020354e+02 -3.211330686326e+03 9.706107403951e+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) PT14273.800S Fri Sep 30 01:58:48 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 0.827728 -0.334500 -0.394960 -0.359269 -0.864683 0.567573 0.525798 0.284644 0.259679 0.260436 -0.689429 0.282982 -0.709622 0.275067 0.416847 0.441567 -0.576412 0.294331 -0.535815 0.259263 -0.653216 0.421993 -0.00000 -24.65962 -24.65955 -24.65385 -19.18109 -19.15796 -19.15376 -19.14884 -19.14357 -19.12837 -6.88016 -1.21684 -1.17438 -1.17101 -1.08177 -1.05173 -1.04065 -1.03636 -1.03288 -1.01380 -0.60956 -0.60603 -0.57554 -0.56352 -0.56277 -0.55979 -0.54439 -0.53216 -0.51895 -0.51027 -0.45720 -0.44459 -0.43602 -0.43033 -0.42170 -0.41618 -0.41158 -0.40702 -0.39773 -0.38632 -0.38291 -0.37661 -0.35795 -0.34853 -0.34690 -0.33664 -0.32333 -0.01899 0.00138 0.01378 0.03414 0.03833 0.06628 0.07709 0.08353 0.10092 0.10914 0.11818 0.13021 0.13663 0.14198 0.14447 0.14910 0.15789 0.16773 0.17110 0.17249 0.17740 0.18614 0.18674 0.19857 0.20192 0.21036 0.21274 0.22180 0.23699 0.24386 0.24526 0.25644 0.26422 0.26957 0.27796 0.28093 0.28138 0.29208 0.29772 0.30730 0.31197 0.32273 0.33587 0.34470 0.34995 0.35839 0.36935 0.37715 0.38834 0.40686 0.42455 0.45002 0.46583 0.47517 0.48266 0.48979 0.50369 0.50494 0.51081 0.53640 0.54045 0.55095 0.56209 0.57094 0.58279 0.59234 0.60208 0.61580 0.63671 0.65098 0.67938 0.75569 0.91374 0.92060 0.92662 0.94679 0.95199 0.96949 0.97701 0.97743 0.99216 0.99494 1.00404 1.02452 1.03005 1.05013 1.05789 1.06916 1.07918 1.09519 1.10693 1.15767 1.21091 1.21848 1.24369 1.25036 1.25902 1.28425 1.30208 1.30527 1.31840 1.33187 1.33682 1.36259 1.36450 1.37802 1.38472 1.39001 1.39581 1.40722 1.41598 1.42901 1.43603 1.44676 1.46455 1.49360 1.50594 1.51545 1.54352 1.55914 1.57160 1.59062 1.60950 1.61237 1.62890 1.66996 1.70274 1.71455 1.72827 1.74405 1.78004 1.80465 1.87344 1.93832 1.94925 1.98849 2.00229 2.01604 2.02739 2.03216 2.05786 2.10882 2.18571 2.22929 2.24863 2.26767 2.28548 2.29992 2.33429 2.35362 2.38712 2.41899 2.47047 2.51272 2.52302 2.54050 2.63982 2.65556 2.66898 2.68411 2.70602 2.76560 2.80424 2.83614 3.07033 3.07558 3.09638 3.10551 3.13052 3.13098 3.13568 3.16971 3.18535 3.20969 3.22671 3.25616 3.27495 3.27968 3.29346 3.30180 3.33278 3.44134 3.62978 3.65497 3.68563 3.69576 3.72191 3.74818 3.77664 3.79311 3.79974 3.81348 3.82462 3.83038 3.85694 3.86839 3.87967 3.88994 3.89485 3.90311 3.91627 3.94908 3.97104 4.07573 4.24097 4.25768 4.37758 4.63684 4.65683 4.95337 4.96030 4.97127 4.97626 5.01182 5.05298 5.32585 5.35150 5.35414 5.36835 5.40897 5.50780 5.60110 5.62327 5.62874 5.63832 5.64945 5.77232 6.29065 6.33810 6.35048 6.39284 6.43369 6.44158 6.51111 6.63402 6.67046 14.53156 49.84392 49.85883 49.87550 49.88719 49.92608 49.94107 66.81984 66.82641 66.84565 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 0.836078 -0.340415 -0.378610 -0.349600 -0.837467 0.559907 0.524055 0.294064 0.284590 0.268978 -0.683910 0.285654 -0.683253 0.270520 0.410774 0.399079 -0.617841 0.298131 -0.574912 0.266765 -0.596207 0.363618 -0.00000 -7.46187672e-01 -1.03002075e-01 -1.20410227e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8966 -0.2618 -3.0605 3.6101 -61.7337 -50.9603 -62.5306 -7.9095 -0.6635 3.3576 -3.3255 7.4479 -4.1223 -7.9095 -0.6635 3.3576 -41.4476 -22.2504 -3.7731 -7.0328 -4.5345 -16.1821 2.5763 -3.6230 -22.0879 -11.5448 -1954.8591 -548.2021 -371.7900 -141.1975 -8.7756 -77.7428 20.0578 17.0564 8.3290 -275.7289 -330.3394 -131.7544 34.3945 -39.3725 21.2637 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5491067 4.298E-9 7.219E-6 -1.8110453,-4.6406683,6.4517136,-2.0797221,-4.1844858,3.0140252 C01 [X(B1F3H12O6)] -1.0505879 0.6870329 -0.6644687 0.000029693 0.000010689 0.000023338 -0.000006172 0.000003053 -0.000008076 -0.000017357 0.000002701 -0.000002423 -0.000007338 -0.000005560 0.000000154 0.000006378 -0.000006675 -0.000007547 -0.000006359 -0.000006822 -0.000000594 -0.000002465 0.000007147 -0.000008817 0.000000790 -0.000003038 0.000002289 -0.000002863 0.000009340 0.000002784 0.000003325 0.000003409 -0.000002587 0.000005066 -0.000006315 -0.000000645 -0.000001289 0.000000128 -0.000001484 0.000006706 0.000005696 -0.000003616 -0.000004003 -0.000001582 0.000000889 -0.000000253 -0.000000329 0.000005474 0.000005302 0.000001601 -0.000001905 0.000001268 -0.000018815 -0.000003455 -0.000001259 0.000009876 -0.000000459 0.000000240 0.000003135 -0.000004475 -0.000003521 0.000000083 0.000001626 -0.000003950 -0.000004356 0.000008233 -0.000001939 -0.000003369 0.000001295 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:.7183,.3804,.3122;1.2817,-.3496,1.3429;-.6308,.7033,.6055;1.4199,1.5521,.0197;.7496,-.4814,-.9353;.2888,-1.3932,-.8486;.4817,-.0083,-1.7871;.5291,2.8588,-.9637;-2.4547,-.4493,3.1124;.6267,-2.2381,2.165;.0205,.8437,-3.031;.5944,.8807,-3.8024;-.3244,-2.7595,-.599;-1.2324,-2.9159,-.8759;-.0702,1.7684,-2.6967;-.2912,-2.9117,.3872;-2.12,-.8937,2.3283;-1.6938,-.2096,1.785;.0045,3.189,-1.7129;-.8014,3.5508,-1.3315;-.1473,-2.8042,2.0452;-.8959,-2.2375,2.3221; Gaussian 16 GINC-CIBELES2-121 LAMSABHI Optimization 6Agua-BF3 CONF98 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:.7183,.3804,.3122;1.2817,-.3496,1.3429;-.6308,.7033,.6055;1.4199,1.5521,.0197;.7496,-.4814,-.9353;.2888,-1.3932,-.8486;.4817,-.0083,-1.7871;.5291,2.8588,-.9637;-2.4547,-.4493,3.1124;.6267,-2.2381,2.165;.0205,.8437,-3.031;.5944,.8807,-3.8024;-.3244,-2.7595,-.599;-1.2324,-2.9159,-.8759;-.0702,1.7684,-2.6967;-.2912,-2.9117,.3872;-2.12,-.8937,2.3283;-1.6938,-.2096,1.785;.0045,3.189,-1.7129;-.8014,3.5508,-1.3315;-.1473,-2.8042,2.0452;-.8959,-2.2375,2.3221; Optimization 6Agua-BF3 CONF98 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/CONF98/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 9 10 11 11 13 13 15 16 17 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 14 16 19 21 18 22 20 22 1.383 1.4178 1.3967 1.5166 1.0253 1.0105 1.5182 1.5767 0.9723 0.9614 0.9664 0.9622 0.9874 0.9621 0.9985 1.7296 1.6677 0.972 1.8178 0.9622 0.9789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 18 8 8 15 10 10 16 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 18 22 22 15 20 20 16 22 22 110.7141 113.2176 107.7397 109.2865 108.6139 107.1002 115.2472 114.9568 111.6248 118.6077 105.4152 106.8703 118.6933 106.6249 106.9067 106.4552 125.3728 102.8934 100.5221 105.9144 119.8799 103.3032 103.7859 104.627 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 13 17 5 5 11 13 17 6 7 15 16 22 6 7 15 16 22 13 11 19 21 21 13 11 19 21 21 9 8 1 1 1 9 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.8526 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.0253 163.8047 167.2034 162.2717 184.9158 182.1904 175.8605 179.2173 187.6303 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 14 14 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 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 10 16 10 16 56.1903 -171.8294 -63.7837 68.1966 178.2949 -49.7248 125.2974 6.4298 -102.4049 138.7274 98.0505 -22.1139 -36.5276 -156.692 15.7548 -96.1032 -107.5764 140.5656 -28.5746 78.0659 -153.6809 -47.0405 -75.0186 -179.3199 43.4791 -60.8223 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00082 0.00127 0.00286 0.00388 0.00520 0.00545 0.00772 0.00808 0.01051 0.01360 0.01461 0.01567 0.01696 0.01788 0.02125 0.02282 0.02416 0.02491 0.02623 0.02866 0.02949 0.03347 0.03433 0.03534 0.03717 0.04444 0.05412 0.06027 0.06599 0.06837 0.07869 0.08267 0.09897 0.10073 0.10635 0.11126 0.13506 0.14315 0.18862 0.19830 0.23625 0.27937 0.30866 0.34895 0.36967 0.38282 0.40405 0.42210 0.45465 0.48692 0.49248 0.49318 0.52362 0.53963 0.53984 0.54019 0.54292 0.99746 1.93914 Angle between quadratic step and forces= 76.92 degrees. 1 2 0.00057006 0.00000030 0.00000017 0.00000002 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 2.61343 2.67924 2.63936 2.86590 1.93762 1.90948 2.86899 2.97951 1.83746 1.81672 1.82628 1.81827 1.86596 1.81813 1.88681 3.26840 3.15150 1.83676 3.43512 1.81834 1.84985 1.93233 1.97602 1.88041 1.90741 1.89567 1.86925 2.01144 2.00637 1.94822 2.07009 1.83984 1.86524 2.07159 1.86096 1.86587 1.85799 2.18817 1.79583 1.75444 1.84855 2.09230 1.80298 1.81140 1.82608 3.10411 3.05477 2.85893 2.91825 2.83218 3.22739 3.17982 3.06935 3.12793 3.27477 0.98071 -2.99899 -1.11323 1.19026 3.11183 -0.86786 2.18685 0.11222 -1.78730 2.42125 1.71130 -0.38596 -0.63753 -2.73479 0.27497 -1.67732 -1.87756 2.45333 -0.49872 1.36251 -2.68224 -0.82101 -1.30932 -3.12972 0.75885 -1.06155 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00010 -0.00006 0.00010 0.00003 0.00003 -0.00007 -0.00014 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00002 -0.00002 0.00001 0.00033 0.00002 0.00034 0.00001 -0.00002 0.00000 0.00006 -0.00000 0.00000 -0.00009 0.00002 -0.00021 -0.00008 -0.00010 0.00032 -0.00006 0.00005 -0.00016 0.00006 -0.00011 -0.00008 0.00043 0.00020 -0.00011 -0.00006 -0.00029 -0.00020 -0.00002 -0.00022 -0.00008 0.00001 0.00008 0.00015 -0.00038 0.00006 0.00025 0.00006 -0.00037 0.00021 0.00032 -0.00014 0.00037 -0.00010 0.00040 -0.00006 0.00022 -0.00003 -0.00039 -0.00064 -0.00122 -0.00098 -0.00077 -0.00053 0.00019 0.00043 -0.00022 0.00002 0.00077 0.00065 0.00105 0.00092 -0.00054 -0.00023 -0.00022 0.00009 -0.00006 0.00010 -0.00006 0.00010 0.00003 0.00003 -0.00007 -0.00014 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00002 -0.00002 0.00001 0.00033 0.00002 0.00034 0.00001 -0.00002 0.00000 0.00006 -0.00000 0.00000 -0.00009 0.00002 -0.00021 -0.00008 -0.00010 0.00032 -0.00006 0.00005 -0.00016 0.00006 -0.00011 -0.00008 0.00043 0.00020 -0.00011 -0.00006 -0.00029 -0.00020 -0.00002 -0.00022 -0.00008 0.00001 0.00008 0.00015 -0.00038 0.00006 0.00025 0.00006 -0.00037 0.00021 0.00032 -0.00014 0.00037 -0.00010 0.00040 -0.00006 0.00022 -0.00003 -0.00039 -0.00064 -0.00122 -0.00098 -0.00077 -0.00053 0.00019 0.00043 -0.00022 0.00002 0.00077 0.00065 0.00105 0.00092 -0.00054 -0.00023 -0.00022 0.00009 2.61338 2.67934 2.63930 2.86601 1.93765 1.90952 2.86892 2.97936 1.83746 1.81674 1.82629 1.81827 1.86597 1.81815 1.88679 3.26841 3.15183 1.83678 3.43546 1.81835 1.84983 1.93233 1.97608 1.88041 1.90741 1.89558 1.86927 2.01123 2.00630 1.94812 2.07042 1.83978 1.86529 2.07143 1.86101 1.86577 1.85792 2.18860 1.79603 1.75434 1.84850 2.09201 1.80278 1.81138 1.82586 3.10404 3.05477 2.85901 2.91840 2.83180 3.22745 3.18007 3.06941 3.12756 3.27497 0.98103 -2.99913 -1.11287 1.19016 3.11224 -0.86792 2.18707 0.11219 -1.78769 2.42061 1.71008 -0.38694 -0.63830 -2.73532 0.27516 -1.67689 -1.87778 2.45336 -0.49795 1.36315 -2.68119 -0.82009 -1.30986 -3.12995 0.75863 -1.06146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.002175 0.000570 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.542738e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 676.0112394552 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) -0.0213022669 0.000000 1.382969 0.000000 1.417795 2.304303 0.000000 1.396687 2.320838 2.295426 0.000000 1.516571 2.343224 2.383854 2.344439 0.000000 2.162826 2.622524 2.712097 3.272368 1.025344 0.000000 2.148063 3.248554 2.732847 2.565074 1.010455 1.684038 0.000000 2.793952 4.022501 2.907542 1.862314 3.347541 4.260372 2.983370 0.000000 4.312418 4.135389 3.307541 5.346311 5.162559 4.909902 5.729043 6.038319 0.000000 3.209040 2.161342 3.558842 4.426872 3.565589 3.148023 4.540076 5.981387 3.686743 0.000000 3.446508 4.705856 3.696973 3.430266 2.584400 3.136674 1.576686 2.931312 6.748294 6.071545 0.000000 4.146758 5.334767 4.578400 3.967426 3.177966 3.740214 2.205566 3.460471 7.673341 6.733376 0.962189 0.000000 3.431697 3.486842 3.679097 4.692042 2.540930 1.518205 3.103278 5.694441 4.863098 2.969253 4.360806 4.935293 0.000000 4.010258 4.222482 3.956607 5.272534 3.139826 2.152491 3.496055 6.037981 4.846032 3.628080 4.510960 5.129906 0.962113 0.000000 3.406079 4.757216 3.514637 3.105758 2.972481 3.679683 2.070897 2.133321 6.659510 6.338267 0.987425 1.565969 4.996655 5.158319 0.000000 3.444180 3.154595 3.637421 4.794590 2.956111 2.041874 3.708693 5.982972 4.262645 2.111145 5.087639 5.720084 0.998456 1.575215 5.609093 0.000000 3.707237 3.583081 2.781416 4.882882 4.365267 4.018046 4.948677 5.651207 0.961366 3.062438 6.026795 6.935560 3.908316 3.891521 6.044714 3.344329 0.000000 2.887109 3.011433 1.831611 3.989418 3.666611 3.502518 4.187290 4.681028 1.548655 3.105491 5.219389 6.135448 3.749782 3.823202 5.160803 3.349935 0.971972 0.000000 3.535305 4.846664 3.457844 2.772128 3.825050 4.671655 3.233560 0.972341 6.524384 6.699125 2.690310 3.168910 6.060778 6.284841 1.729565 6.458732 6.124725 5.164256 0.000000 3.881043 5.167636 3.448050 3.279481 4.338300 5.085797 3.810708 1.544155 6.203386 6.912050 3.300333 3.896549 6.370561 6.496998 2.361241 6.706523 5.906419 4.964814 0.962226 0.000000 3.727531 2.925846 3.822226 5.053368 3.883772 3.248898 4.785338 6.448342 3.465301 0.966426 6.253280 6.951524 2.650543 3.118138 6.587881 1.667702 2.760771 3.031739 7.075632 7.226081 0.000000 3.674088 3.043876 3.415506 5.002554 4.050012 3.488540 4.873700 6.228960 2.500376 1.530713 6.244166 7.032374 3.021957 3.286429 6.474359 2.136344 1.817788 2.244455 6.821918 6.845604 0.978897 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:-.2811,-.4349,.7115;.8204,-.6366,1.523;-.0881,-1.0408,-.5557;-1.471,-.9055,1.2714;-.4419,1.0601,.5138;.3784,1.5412,.1305;-1.2911,1.339,.0427;-2.913,-1.1638,.1216;2.7095,-2.3605,-1.7268;2.8758,-.0747,1.161;-2.6389,1.6301,-.722;-3.2649,2.2486,-.333;1.6699,2.184,-.3425;1.7753,2.3736,-1.2799;-3.0986,.7585,-.7848;2.4085,1.5626,-.0872;2.4783,-1.4444,-1.549;1.5422,-1.4425,-1.2874;-3.543,-.8992,-.5701;-3.4219,-1.5252,-1.2908;3.3631,.2885,.4095;3.2539,-.3889,-.2886; 1.2136463 0.5428982 0.4885931 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= 2.35D-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 -783.549106707273 -783.549106707 1 7.811809055098e+02 -3.211330692756e+03 9.706107433504e+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 1.08D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.35D+00 2.05D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.60D-02 1.90D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 9.89D-05 1.15D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.96D-07 4.53D-05. 43 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.69D-10 1.28D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.31D-13 3.93D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 1.44D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 380 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.023 -0.323 65.918 1.279 0.064 59.495 79.879 -0.871 76.912 0.751 0.342 74.847 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3271.400S Fri Sep 30 02:05:59 2022 -24.65962 -24.65955 -24.65385 -19.18109 -19.15796 -19.15376 -19.14884 -19.14357 -19.12837 -6.88016 -1.21684 -1.17438 -1.17101 -1.08177 -1.05173 -1.04065 -1.03636 -1.03288 -1.01380 -0.60956 -0.60603 -0.57554 -0.56352 -0.56277 -0.55979 -0.54439 -0.53216 -0.51895 -0.51027 -0.45720 -0.44459 -0.43602 -0.43033 -0.42170 -0.41618 -0.41158 -0.40702 -0.39773 -0.38632 -0.38291 -0.37661 -0.35795 -0.34853 -0.34690 -0.33664 -0.32333 -0.01899 0.00138 0.01378 0.03414 0.03833 0.06628 0.07709 0.08353 0.10092 0.10914 0.11818 0.13021 0.13663 0.14198 0.14447 0.14910 0.15789 0.16773 0.17110 0.17249 0.17740 0.18614 0.18674 0.19857 0.20192 0.21036 0.21274 0.22180 0.23699 0.24386 0.24526 0.25644 0.26422 0.26957 0.27796 0.28093 0.28138 0.29208 0.29772 0.30730 0.31197 0.32273 0.33587 0.34470 0.34995 0.35839 0.36935 0.37715 0.38834 0.40686 0.42455 0.45002 0.46583 0.47517 0.48266 0.48979 0.50369 0.50494 0.51081 0.53640 0.54045 0.55095 0.56209 0.57094 0.58279 0.59234 0.60208 0.61580 0.63671 0.65098 0.67938 0.75569 0.91374 0.92060 0.92662 0.94679 0.95199 0.96949 0.97701 0.97743 0.99216 0.99494 1.00404 1.02452 1.03005 1.05013 1.05789 1.06916 1.07918 1.09519 1.10693 1.15767 1.21091 1.21848 1.24369 1.25036 1.25902 1.28425 1.30208 1.30527 1.31840 1.33187 1.33682 1.36259 1.36450 1.37802 1.38472 1.39001 1.39581 1.40722 1.41598 1.42901 1.43603 1.44676 1.46455 1.49360 1.50594 1.51545 1.54352 1.55914 1.57160 1.59062 1.60950 1.61237 1.62890 1.66996 1.70274 1.71455 1.72827 1.74405 1.78004 1.80465 1.87344 1.93832 1.94925 1.98849 2.00229 2.01604 2.02739 2.03216 2.05786 2.10882 2.18571 2.22929 2.24863 2.26767 2.28548 2.29992 2.33429 2.35362 2.38712 2.41899 2.47047 2.51272 2.52302 2.54050 2.63982 2.65556 2.66898 2.68411 2.70602 2.76560 2.80424 2.83614 3.07033 3.07558 3.09638 3.10551 3.13052 3.13098 3.13568 3.16971 3.18535 3.20969 3.22671 3.25616 3.27495 3.27968 3.29346 3.30180 3.33278 3.44134 3.62978 3.65497 3.68563 3.69576 3.72191 3.74818 3.77664 3.79311 3.79974 3.81348 3.82462 3.83038 3.85694 3.86839 3.87967 3.88994 3.89485 3.90311 3.91627 3.94908 3.97104 4.07573 4.24097 4.25768 4.37758 4.63684 4.65683 4.95337 4.96030 4.97127 4.97626 5.01182 5.05298 5.32585 5.35150 5.35414 5.36835 5.40897 5.50780 5.60110 5.62327 5.62874 5.63832 5.64945 5.77232 6.29065 6.33810 6.35048 6.39284 6.43369 6.44158 6.51111 6.63402 6.67046 14.53156 49.84392 49.85883 49.87550 49.88719 49.92608 49.94107 66.81984 66.82641 66.84565 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 0.836078 -0.340415 -0.378610 -0.349600 -0.837466 0.559907 0.524055 0.294064 0.284590 0.268978 -0.683910 0.285654 -0.683253 0.270520 0.410774 0.399079 -0.617841 0.298131 -0.574912 0.266765 -0.596207 0.363618 -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 0.836078 -0.340415 -0.378610 -0.349600 0.246496 0.012519 -0.013654 -0.035120 -0.014083 0.036389 -0.00000 -7.46187639e-01 -1.03001967e-01 -1.20410230e+00 7.30228662e+01 -3.22610077e-01 6.59184955e+01 1.27939547e+00 6.35749957e-02 5.94947203e+01 -0.0013 -0.0004 0.0004 2.3586 4.5490 6.9981 24.9465 27.6431 38.8553 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9078 27.6351 38.8520 59.2793 68.9076 74.9190 100.2845 109.7042 165.3860 177.1152 223.6940 225.0909 229.2609 237.3141 254.5871 274.9138 297.2113 310.7659 316.6489 348.5748 350.0105 372.5224 392.1170 405.2419 476.0110 488.2141 498.3788 516.0869 538.3087 598.8202 616.0313 678.2544 737.8999 794.9222 912.9832 934.6639 950.5456 992.0605 1025.9052 1101.5089 1128.6448 1349.0076 1628.2982 1633.7411 1655.4618 1697.2217 1698.3597 1771.2842 2687.3160 2958.5372 3187.4513 3391.2023 3556.7806 3688.0760 3692.2870 3814.4872 3874.9778 3875.8556 3883.1845 3893.3661 5.8488 4.7640 4.6496 8.5499 6.4310 6.8685 6.6650 6.6012 5.9649 7.3237 1.1629 5.7024 1.1880 4.4170 6.0211 6.0402 2.5392 1.3519 1.3249 1.7204 1.1136 1.9034 1.5407 2.3766 1.4652 1.8397 6.6302 3.5087 1.8693 1.1316 1.1176 1.0933 9.7744 1.0735 1.3497 2.4395 1.2394 1.0658 3.1388 4.0398 1.3613 1.2720 1.0799 1.0822 1.0737 1.0725 1.0714 1.0613 1.0984 1.0674 1.0670 1.0639 1.0610 1.0560 1.0555 1.0669 1.0661 1.0670 1.0719 1.0723 0.0021 0.0021 0.0041 0.0177 0.0180 0.0227 0.0395 0.0468 0.0961 0.1354 0.0343 0.1702 0.0368 0.1466 0.2299 0.2690 0.1322 0.0769 0.0783 0.1232 0.0804 0.1556 0.1396 0.2299 0.1956 0.2584 0.9703 0.5506 0.3191 0.2391 0.2499 0.2963 3.1357 0.3997 0.6629 1.2556 0.6598 0.6180 1.9464 2.8879 1.0217 1.3638 1.6869 1.7019 1.7336 1.8203 1.8209 1.9618 4.6736 5.5047 6.3868 7.2085 7.9079 8.4629 8.4782 9.1459 9.4314 9.4440 9.5230 9.5769 1.5992 2.5000 4.2227 6.1414 0.2346 5.0489 0.5701 1.6505 21.2478 9.3581 81.2707 43.4947 94.3556 17.1318 51.2191 15.8579 17.0932 40.4178 235.9548 31.5218 34.4248 33.1433 29.4123 77.4185 81.6770 13.3901 30.5478 61.3225 117.6135 143.9165 227.4720 79.6711 5.8130 147.0745 289.7175 242.3828 89.3330 77.2010 258.2563 279.6187 420.3779 106.5790 80.4869 83.7431 25.7247 42.1622 57.2629 62.6743 2707.7442 1370.1296 1049.0204 815.8361 497.5999 486.8633 202.0496 137.2080 69.9097 93.4295 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-0.000004007 -0.000001583 0.000000889 -0.000000253 -0.000000319 0.000005482 0.000005303 0.000001599 -0.000001914 0.000001272 -0.000018809 -0.000003459 -0.000001266 0.000009870 -0.000000452 0.000000237 0.000003138 -0.000004486 -0.000003524 0.000000084 0.000001626 -0.000003950 -0.000004376 0.000008238 -0.000001950 -0.000003360 0.000001295 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:.7183,.3804,.3122;1.2817,-.3496,1.3429;-.6308,.7033,.6055;1.4199,1.5521,.0197;.7496,-.4814,-.9353;.2888,-1.3932,-.8486;.4817,-.0083,-1.7871;.5291,2.8588,-.9637;-2.4547,-.4493,3.1124;.6267,-2.2381,2.165;.0205,.8437,-3.031;.5944,.8807,-3.8024;-.3244,-2.7595,-.599;-1.2324,-2.9159,-.8759;-.0702,1.7684,-2.6967;-.2912,-2.9117,.3872;-2.12,-.8937,2.3283;-1.6938,-.2096,1.785;.0045,3.189,-1.7129;-.8014,3.5508,-1.3315;-.1473,-2.8042,2.0452;-.8959,-2.2375,2.3221; 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:.7183,.3804,.3122;1.2817,-.3496,1.3429;-.6308,.7033,.6055;1.4199,1.5521,.0197;.7496,-.4814,-.9353;.2888,-1.3932,-.8486;.4817,-.0083,-1.7871;.5291,2.8588,-.9637;-2.4547,-.4493,3.1124;.6267,-2.2381,2.165;.0205,.8437,-3.031;.5944,.8807,-3.8024;-.3244,-2.7595,-.599;-1.2324,-2.9159,-.8759;-.0702,1.7684,-2.6967;-.2912,-2.9117,.3872;-2.12,-.8937,2.3283;-1.6938,-.2096,1.785;.0045,3.189,-1.7129;-.8014,3.5508,-1.3315;-.1473,-2.8042,2.0452;-.8959,-2.2375,2.3221; 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 CONF98 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 46 676.0112394552 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) -0.0213022669 0.000000 1.382969 0.000000 1.417795 2.304303 0.000000 1.396687 2.320838 2.295426 0.000000 1.516571 2.343224 2.383854 2.344439 0.000000 2.162826 2.622524 2.712097 3.272368 1.025344 0.000000 2.148063 3.248554 2.732847 2.565074 1.010455 1.684038 0.000000 2.793952 4.022501 2.907542 1.862314 3.347541 4.260372 2.983370 0.000000 4.312418 4.135389 3.307541 5.346311 5.162559 4.909902 5.729043 6.038319 0.000000 3.209040 2.161342 3.558842 4.426872 3.565589 3.148023 4.540076 5.981387 3.686743 0.000000 3.446508 4.705856 3.696973 3.430266 2.584400 3.136674 1.576686 2.931312 6.748294 6.071545 0.000000 4.146758 5.334767 4.578400 3.967426 3.177966 3.740214 2.205566 3.460471 7.673341 6.733376 0.962189 0.000000 3.431697 3.486842 3.679097 4.692042 2.540930 1.518205 3.103278 5.694441 4.863098 2.969253 4.360806 4.935293 0.000000 4.010258 4.222482 3.956607 5.272534 3.139826 2.152491 3.496055 6.037981 4.846032 3.628080 4.510960 5.129906 0.962113 0.000000 3.406079 4.757216 3.514637 3.105758 2.972481 3.679683 2.070897 2.133321 6.659510 6.338267 0.987425 1.565969 4.996655 5.158319 0.000000 3.444180 3.154595 3.637421 4.794590 2.956111 2.041874 3.708693 5.982972 4.262645 2.111145 5.087639 5.720084 0.998456 1.575215 5.609093 0.000000 3.707237 3.583081 2.781416 4.882882 4.365267 4.018046 4.948677 5.651207 0.961366 3.062438 6.026795 6.935560 3.908316 3.891521 6.044714 3.344329 0.000000 2.887109 3.011433 1.831611 3.989418 3.666611 3.502518 4.187290 4.681028 1.548655 3.105491 5.219389 6.135448 3.749782 3.823202 5.160803 3.349935 0.971972 0.000000 3.535305 4.846664 3.457844 2.772128 3.825050 4.671655 3.233560 0.972341 6.524384 6.699125 2.690310 3.168910 6.060778 6.284841 1.729565 6.458732 6.124725 5.164256 0.000000 3.881043 5.167636 3.448050 3.279481 4.338300 5.085797 3.810708 1.544155 6.203386 6.912050 3.300333 3.896549 6.370561 6.496998 2.361241 6.706523 5.906419 4.964814 0.962226 0.000000 3.727531 2.925846 3.822226 5.053368 3.883772 3.248898 4.785338 6.448342 3.465301 0.966426 6.253280 6.951524 2.650543 3.118138 6.587881 1.667702 2.760771 3.031739 7.075632 7.226081 0.000000 3.674088 3.043876 3.415506 5.002554 4.050012 3.488540 4.873700 6.228960 2.500376 1.530713 6.244166 7.032374 3.021957 3.286429 6.474359 2.136344 1.817788 2.244455 6.821918 6.845604 0.978897 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:-.2811,-.4349,.7115;.8204,-.6366,1.523;-.0881,-1.0408,-.5557;-1.471,-.9055,1.2714;-.4419,1.0601,.5138;.3784,1.5412,.1305;-1.2911,1.339,.0427;-2.913,-1.1638,.1216;2.7095,-2.3605,-1.7268;2.8758,-.0747,1.161;-2.6389,1.6301,-.722;-3.2649,2.2486,-.333;1.6699,2.184,-.3425;1.7753,2.3736,-1.2799;-3.0986,.7585,-.7848;2.4085,1.5626,-.0872;2.4783,-1.4444,-1.549;1.5422,-1.4425,-1.2874;-3.543,-.8992,-.5701;-3.4219,-1.5252,-1.2908;3.3631,.2885,.4095;3.2539,-.3889,-.2886; 1.2136463 0.5428982 0.4885931 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= 2.35D-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 -783.549106707301 -783.549106707 1 7.811809007986e+02 -3.211330691487e+03 9.706107467932e+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. PT49S Fri Sep 30 02:06:07 2022 -24.65962 -24.65955 -24.65385 -19.18109 -19.15796 -19.15376 -19.14884 -19.14357 -19.12837 -6.88016 -1.21684 -1.17438 -1.17101 -1.08177 -1.05173 -1.04065 -1.03636 -1.03288 -1.01380 -0.60956 -0.60603 -0.57554 -0.56352 -0.56277 -0.55979 -0.54439 -0.53216 -0.51895 -0.51027 -0.45720 -0.44459 -0.43602 -0.43033 -0.42170 -0.41618 -0.41158 -0.40702 -0.39773 -0.38632 -0.38291 -0.37661 -0.35795 -0.34853 -0.34690 -0.33664 -0.32333 -0.01899 0.00138 0.01378 0.03414 0.03833 0.06628 0.07709 0.08353 0.10092 0.10914 0.11818 0.13021 0.13663 0.14198 0.14447 0.14910 0.15789 0.16773 0.17110 0.17249 0.17740 0.18614 0.18674 0.19857 0.20192 0.21036 0.21274 0.22180 0.23699 0.24386 0.24526 0.25644 0.26422 0.26957 0.27796 0.28093 0.28138 0.29208 0.29772 0.30730 0.31197 0.32273 0.33587 0.34470 0.34995 0.35839 0.36935 0.37715 0.38834 0.40686 0.42455 0.45002 0.46583 0.47517 0.48266 0.48979 0.50369 0.50494 0.51081 0.53640 0.54045 0.55095 0.56209 0.57094 0.58279 0.59234 0.60208 0.61580 0.63671 0.65098 0.67938 0.75569 0.91374 0.92060 0.92662 0.94679 0.95199 0.96949 0.97701 0.97743 0.99216 0.99494 1.00404 1.02452 1.03005 1.05013 1.05789 1.06916 1.07918 1.09519 1.10693 1.15767 1.21091 1.21848 1.24369 1.25036 1.25902 1.28425 1.30208 1.30527 1.31840 1.33187 1.33682 1.36259 1.36450 1.37802 1.38472 1.39001 1.39581 1.40722 1.41598 1.42901 1.43603 1.44676 1.46455 1.49360 1.50594 1.51545 1.54352 1.55914 1.57160 1.59062 1.60950 1.61237 1.62890 1.66996 1.70274 1.71455 1.72827 1.74405 1.78004 1.80465 1.87344 1.93832 1.94925 1.98849 2.00229 2.01604 2.02739 2.03216 2.05786 2.10882 2.18571 2.22929 2.24863 2.26767 2.28548 2.29992 2.33429 2.35362 2.38712 2.41899 2.47047 2.51272 2.52302 2.54050 2.63982 2.65556 2.66898 2.68411 2.70602 2.76560 2.80424 2.83614 3.07033 3.07558 3.09638 3.10551 3.13052 3.13098 3.13568 3.16971 3.18535 3.20969 3.22671 3.25616 3.27495 3.27968 3.29346 3.30180 3.33278 3.44134 3.62978 3.65497 3.68563 3.69576 3.72191 3.74818 3.77664 3.79311 3.79974 3.81348 3.82462 3.83038 3.85694 3.86839 3.87967 3.88994 3.89485 3.90311 3.91627 3.94908 3.97104 4.07573 4.24097 4.25768 4.37758 4.63684 4.65683 4.95337 4.96030 4.97127 4.97626 5.01182 5.05298 5.32585 5.35150 5.35414 5.36835 5.40897 5.50780 5.60110 5.62327 5.62874 5.63832 5.64945 5.77232 6.29065 6.33810 6.35048 6.39284 6.43369 6.44158 6.51111 6.63402 6.67046 14.53156 49.84392 49.85883 49.87550 49.88719 49.92608 49.94107 66.81984 66.82641 66.84565 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 0.836078 -0.340415 -0.378610 -0.349600 -0.837467 0.559907 0.524055 0.294064 0.284590 0.268978 -0.683909 0.285654 -0.683253 0.270520 0.410774 0.399079 -0.617841 0.298131 -0.574912 0.266765 -0.596207 0.363618 0.00000 -1.8966 -0.2618 -3.0605 3.6101 -61.7337 -50.9603 -62.5306 -7.9095 -0.6635 3.3576 -3.3255 7.4479 -4.1223 -7.9095 -0.6635 3.3576 -41.4476 -22.2504 -3.7731 -7.0328 -4.5345 -16.1821 2.5763 -3.6230 -22.0879 -11.5448 -1954.8591 -548.2021 -371.7900 -141.1975 -8.7756 -77.7428 20.0578 17.0564 8.3290 -275.7289 -330.3394 -131.7544 34.3945 -39.3725 21.2637 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-121 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF98 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5491067 RMSD=8.866e-10 Dipole=-1.050588,0.6870328,-0.6644687 Quadrupole=-1.811046,-4.6406673,6.4517132,-2.0797225,-4.1844854,3.0140251 PG=C01 [X(B1F3H12O6)] 0 0.7182550502 0.3804162102 0.3122166515 0 1.2816689714 -0.3495809585 1.3428829226 0 -0.6307798206 0.7033015442 0.6054607558 0 1.4199320395 1.5520886627 0.0196961105 0 0.7495558384 -0.4813677827 -0.9353152104 0 0.2888082865 -1.3932472909 -0.8486057188 0 0.481742939 -0.008329602 -1.7870961176 0 0.5290875752 2.8587847704 -0.9637434224 0 -2.4546915721 -0.4493290548 3.1123742765 0 0.6267025153 -2.2380889261 2.1650491675 0 0.0205324845 0.8437161407 -3.0309780184 0 0.5944381055 0.8807308609 -3.8023857563 0 -0.3243551582 -2.7595129916 -0.5990188872 0 -1.2324070379 -2.9158692383 -0.8758866748 0 -0.0701614242 1.7683849268 -2.6966562454 0 -0.2912136305 -2.9116536337 0.3872205801 0 -2.1200060593 -0.8936674954 2.3282992155 0 -1.6938469509 -0.2096237832 1.7849745317 0 0.0044609988 3.1889507721 -1.7128789823 0 -0.8014442754 3.5507908013 -1.3314774749 0 -0.1473192594 -2.8042260753 2.0452268022 0 -0.8959308226 -2.2375250238 2.3221198095 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:.7183,.3804,.3122;1.2817,-.3496,1.3429;-.6308,.7033,.6055;1.4199,1.5521,.0197;.7496,-.4814,-.9353;.2888,-1.3932,-.8486;.4817,-.0083,-1.7871;.5291,2.8588,-.9637;-2.4547,-.4493,3.1124;.6267,-2.2381,2.165;.0205,.8437,-3.031;.5944,.8807,-3.8024;-.3244,-2.7595,-.599;-1.2324,-2.9159,-.8759;-.0702,1.7684,-2.6967;-.2912,-2.9117,.3872;-2.12,-.8937,2.3283;-1.6938,-.2096,1.785;.0045,3.189,-1.7129;-.8014,3.5508,-1.3315;-.1473,-2.8042,2.0452;-.8959,-2.2375,2.3221; 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 CONF98 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 46 676.0112394552 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) -0.0213022669 0.000000 1.382969 0.000000 1.417795 2.304303 0.000000 1.396687 2.320838 2.295426 0.000000 1.516571 2.343224 2.383854 2.344439 0.000000 2.162826 2.622524 2.712097 3.272368 1.025344 0.000000 2.148063 3.248554 2.732847 2.565074 1.010455 1.684038 0.000000 2.793952 4.022501 2.907542 1.862314 3.347541 4.260372 2.983370 0.000000 4.312418 4.135389 3.307541 5.346311 5.162559 4.909902 5.729043 6.038319 0.000000 3.209040 2.161342 3.558842 4.426872 3.565589 3.148023 4.540076 5.981387 3.686743 0.000000 3.446508 4.705856 3.696973 3.430266 2.584400 3.136674 1.576686 2.931312 6.748294 6.071545 0.000000 4.146758 5.334767 4.578400 3.967426 3.177966 3.740214 2.205566 3.460471 7.673341 6.733376 0.962189 0.000000 3.431697 3.486842 3.679097 4.692042 2.540930 1.518205 3.103278 5.694441 4.863098 2.969253 4.360806 4.935293 0.000000 4.010258 4.222482 3.956607 5.272534 3.139826 2.152491 3.496055 6.037981 4.846032 3.628080 4.510960 5.129906 0.962113 0.000000 3.406079 4.757216 3.514637 3.105758 2.972481 3.679683 2.070897 2.133321 6.659510 6.338267 0.987425 1.565969 4.996655 5.158319 0.000000 3.444180 3.154595 3.637421 4.794590 2.956111 2.041874 3.708693 5.982972 4.262645 2.111145 5.087639 5.720084 0.998456 1.575215 5.609093 0.000000 3.707237 3.583081 2.781416 4.882882 4.365267 4.018046 4.948677 5.651207 0.961366 3.062438 6.026795 6.935560 3.908316 3.891521 6.044714 3.344329 0.000000 2.887109 3.011433 1.831611 3.989418 3.666611 3.502518 4.187290 4.681028 1.548655 3.105491 5.219389 6.135448 3.749782 3.823202 5.160803 3.349935 0.971972 0.000000 3.535305 4.846664 3.457844 2.772128 3.825050 4.671655 3.233560 0.972341 6.524384 6.699125 2.690310 3.168910 6.060778 6.284841 1.729565 6.458732 6.124725 5.164256 0.000000 3.881043 5.167636 3.448050 3.279481 4.338300 5.085797 3.810708 1.544155 6.203386 6.912050 3.300333 3.896549 6.370561 6.496998 2.361241 6.706523 5.906419 4.964814 0.962226 0.000000 3.727531 2.925846 3.822226 5.053368 3.883772 3.248898 4.785338 6.448342 3.465301 0.966426 6.253280 6.951524 2.650543 3.118138 6.587881 1.667702 2.760771 3.031739 7.075632 7.226081 0.000000 3.674088 3.043876 3.415506 5.002554 4.050012 3.488540 4.873700 6.228960 2.500376 1.530713 6.244166 7.032374 3.021957 3.286429 6.474359 2.136344 1.817788 2.244455 6.821918 6.845604 0.978897 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:-.2811,-.4349,.7115;.8204,-.6366,1.523;-.0881,-1.0408,-.5557;-1.471,-.9055,1.2714;-.4419,1.0601,.5138;.3784,1.5412,.1305;-1.2911,1.339,.0427;-2.913,-1.1638,.1216;2.7095,-2.3605,-1.7268;2.8758,-.0747,1.161;-2.6389,1.6301,-.722;-3.2649,2.2486,-.333;1.6699,2.184,-.3425;1.7753,2.3736,-1.2799;-3.0986,.7585,-.7848;2.4085,1.5626,-.0872;2.4783,-1.4444,-1.549;1.5422,-1.4425,-1.2874;-3.543,-.8992,-.5701;-3.4219,-1.5252,-1.2908;3.3631,.2885,.4095;3.2539,-.3889,-.2886; 1.2136463 0.5428982 0.4885931 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= 2.35D-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 -783.549106707301 -783.549106707 1 7.811809007986e+02 -3.211330691487e+03 9.706107467932e+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 7.5693 163.80 0.0370 0.000 46 47 0.64295 46 48 -0.27274 -783.270939702 2 Singlet-A 7.7724 159.52 0.0325 0.000 45 47 0.59857 45 48 -0.33002 45 49 -0.12238 3 Singlet-A 7.9453 156.05 0.0597 0.000 43 47 0.32690 43 48 0.14021 44 47 0.55482 44 48 0.19629 4 Singlet-A 8.0835 153.38 0.0861 0.000 42 47 0.13163 42 48 0.10963 43 47 0.51118 44 47 -0.31698 44 48 0.10087 44 49 -0.12300 46 48 -0.18943 5 Singlet-A 8.1653 151.84 0.0063 0.000 43 47 0.12467 46 47 0.28452 46 48 0.60959 6 Singlet-A 8.2366 150.53 0.0261 0.000 42 47 0.61234 42 48 0.16757 42 49 0.10358 43 47 -0.10690 43 48 0.14709 44 48 -0.10770 7 Singlet-A 8.4216 147.22 0.0100 0.000 45 47 0.36762 45 48 0.51617 45 49 0.17865 45 51 0.13039 46 49 0.17642 8 Singlet-A 8.5077 145.73 0.0097 0.000 43 47 0.12959 45 48 -0.17705 46 49 0.62615 46 50 0.10597 46 51 0.13132 9 Singlet-A 8.7406 141.85 0.0144 0.000 41 47 -0.31104 42 47 -0.15281 43 47 0.18633 43 48 0.36118 43 49 -0.11501 44 48 -0.35917 46 49 -0.12922 46 50 0.12224 10 Singlet-A 8.7892 141.06 0.0056 0.000 45 48 -0.27700 45 49 0.60513 45 51 0.17798 11 Singlet-A 8.8422 140.22 0.0034 0.000 43 47 -0.15515 43 48 0.35352 43 49 -0.14767 44 47 -0.22916 44 48 0.47533 44 49 -0.13719 12 Singlet-A 8.9107 139.14 0.0080 0.000 41 47 0.54304 42 48 -0.15650 43 48 0.23368 44 49 0.13693 46 50 0.23434 13 Singlet-A 8.9526 138.49 0.0036 0.000 41 47 -0.18405 43 48 -0.24687 44 48 0.12058 46 50 0.55652 46 51 -0.17762 46 52 -0.14861 14 Singlet-A 8.9836 138.01 0.0014 0.000 41 47 -0.19272 42 47 0.18005 42 48 -0.21024 43 49 0.12399 44 48 0.18370 44 49 0.49843 44 51 -0.13492 46 50 -0.12549 15 Singlet-A 9.0724 136.66 0.0065 0.000 40 47 0.13076 42 47 -0.12212 42 48 0.41103 42 51 -0.10691 43 48 0.21579 43 49 0.42877 16 Singlet-A 9.1045 136.18 0.0015 0.000 39 47 0.19666 40 47 0.56987 42 48 0.10403 43 49 -0.26633 44 49 0.13073 17 Singlet-A 9.1188 135.97 0.0038 0.000 40 47 -0.31077 41 47 0.11421 42 47 -0.10384 42 48 0.38478 43 49 -0.31343 44 49 0.29612 18 Singlet-A 9.2130 134.58 0.0214 0.000 39 47 0.44592 39 48 -0.15255 40 47 -0.13424 46 49 0.13964 46 51 -0.43903 19 Singlet-A 9.2279 134.36 0.0155 0.000 39 47 0.41931 39 48 -0.12487 40 47 -0.12596 46 49 -0.11208 46 50 0.18031 46 51 0.46059 20 Singlet-A 9.2856 133.52 0.0044 0.000 42 48 -0.16963 42 49 0.61024 42 51 -0.15358 PT2844.200S Fri Sep 30 02:12:20 2022 -24.65962 -24.65955 -24.65385 -19.18109 -19.15796 -19.15376 -19.14884 -19.14357 -19.12837 -6.88016 -1.21684 -1.17438 -1.17101 -1.08177 -1.05173 -1.04065 -1.03636 -1.03288 -1.01380 -0.60956 -0.60603 -0.57554 -0.56352 -0.56277 -0.55979 -0.54439 -0.53216 -0.51895 -0.51027 -0.45720 -0.44459 -0.43602 -0.43033 -0.42170 -0.41618 -0.41158 -0.40702 -0.39773 -0.38632 -0.38291 -0.37661 -0.35795 -0.34853 -0.34690 -0.33664 -0.32333 -0.01899 0.00138 0.01378 0.03414 0.03833 0.06628 0.07709 0.08353 0.10092 0.10914 0.11818 0.13021 0.13663 0.14198 0.14447 0.14910 0.15789 0.16773 0.17110 0.17249 0.17740 0.18614 0.18674 0.19857 0.20192 0.21036 0.21274 0.22180 0.23699 0.24386 0.24526 0.25644 0.26422 0.26957 0.27796 0.28093 0.28138 0.29208 0.29772 0.30730 0.31197 0.32273 0.33587 0.34470 0.34995 0.35839 0.36935 0.37715 0.38834 0.40686 0.42455 0.45002 0.46583 0.47517 0.48266 0.48979 0.50369 0.50494 0.51081 0.53640 0.54045 0.55095 0.56209 0.57094 0.58279 0.59234 0.60208 0.61580 0.63671 0.65098 0.67938 0.75569 0.91374 0.92060 0.92662 0.94679 0.95199 0.96949 0.97701 0.97743 0.99216 0.99494 1.00404 1.02452 1.03005 1.05013 1.05789 1.06916 1.07918 1.09519 1.10693 1.15767 1.21091 1.21848 1.24369 1.25036 1.25902 1.28425 1.30208 1.30527 1.31840 1.33187 1.33682 1.36259 1.36450 1.37802 1.38472 1.39001 1.39581 1.40722 1.41598 1.42901 1.43603 1.44676 1.46455 1.49360 1.50594 1.51545 1.54352 1.55914 1.57160 1.59062 1.60950 1.61237 1.62890 1.66996 1.70274 1.71455 1.72827 1.74405 1.78004 1.80465 1.87344 1.93832 1.94925 1.98849 2.00229 2.01604 2.02739 2.03216 2.05786 2.10882 2.18571 2.22929 2.24863 2.26767 2.28548 2.29992 2.33429 2.35362 2.38712 2.41899 2.47047 2.51272 2.52302 2.54050 2.63982 2.65556 2.66898 2.68411 2.70602 2.76560 2.80424 2.83614 3.07033 3.07558 3.09638 3.10551 3.13052 3.13098 3.13568 3.16971 3.18535 3.20969 3.22671 3.25616 3.27495 3.27968 3.29346 3.30180 3.33278 3.44134 3.62978 3.65497 3.68563 3.69576 3.72191 3.74818 3.77664 3.79311 3.79974 3.81348 3.82462 3.83038 3.85694 3.86839 3.87967 3.88994 3.89485 3.90311 3.91627 3.94908 3.97104 4.07573 4.24097 4.25768 4.37758 4.63684 4.65683 4.95337 4.96030 4.97127 4.97626 5.01182 5.05298 5.32585 5.35150 5.35414 5.36835 5.40897 5.50780 5.60110 5.62327 5.62874 5.63832 5.64945 5.77232 6.29065 6.33810 6.35048 6.39284 6.43369 6.44158 6.51111 6.63402 6.67046 14.53156 49.84392 49.85883 49.87550 49.88719 49.92608 49.94107 66.81984 66.82641 66.84565 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 0.836078 -0.340415 -0.378610 -0.349600 -0.837467 0.559907 0.524055 0.294064 0.284590 0.268978 -0.683909 0.285654 -0.683253 0.270520 0.410774 0.399079 -0.617841 0.298131 -0.574912 0.266765 -0.596207 0.363618 0.00000 -1.8966 -0.2618 -3.0605 3.6101 -61.7337 -50.9603 -62.5306 -7.9095 -0.6635 3.3576 -3.3255 7.4479 -4.1223 -7.9095 -0.6635 3.3576 -41.4476 -22.2504 -3.7731 -7.0328 -4.5345 -16.1821 2.5763 -3.6230 -22.0879 -11.5448 -1954.8591 -548.2021 -371.7900 -141.1975 -8.7756 -77.7428 20.0578 17.0564 8.3290 -275.7289 -330.3394 -131.7544 34.3945 -39.3725 21.2637 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-121 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF98 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5491067 RMSD=8.865e-10 PG=C01 [X(B1F3H12O6)] 0 0.7182550502 0.3804162102 0.3122166515 0 1.2816689714 -0.3495809585 1.3428829226 0 -0.6307798206 0.7033015442 0.6054607558 0 1.4199320395 1.5520886627 0.0196961105 0 0.7495558384 -0.4813677827 -0.9353152104 0 0.2888082865 -1.3932472909 -0.8486057188 0 0.481742939 -0.008329602 -1.7870961176 0 0.5290875752 2.8587847704 -0.9637434224 0 -2.4546915721 -0.4493290548 3.1123742765 0 0.6267025153 -2.2380889261 2.1650491675 0 0.0205324845 0.8437161407 -3.0309780184 0 0.5944381055 0.8807308609 -3.8023857563 0 -0.3243551582 -2.7595129916 -0.5990188872 0 -1.2324070379 -2.9158692383 -0.8758866748 0 -0.0701614242 1.7683849268 -2.6966562454 0 -0.2912136305 -2.9116536337 0.3872205801 0 -2.1200060593 -0.8936674954 2.3282992155 0 -1.6938469509 -0.2096237832 1.7849745317 0 0.0044609988 3.1889507721 -1.7128789823 0 -0.8014442754 3.5507908013 -1.3314774749 0 -0.1473192594 -2.8042260753 2.0452268022 0 -0.8959308226 -2.2375250238 2.3221198095 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:.7183,.3804,.3122;1.2817,-.3496,1.3429;-.6308,.7033,.6055;1.4199,1.5521,.0197;.7496,-.4814,-.9353;.2888,-1.3932,-.8486;.4817,-.0083,-1.7871;.5291,2.8588,-.9637;-2.4547,-.4493,3.1124;.6267,-2.2381,2.165;.0205,.8437,-3.031;.5944,.8807,-3.8024;-.3244,-2.7595,-.599;-1.2324,-2.9159,-.8759;-.0702,1.7684,-2.6967;-.2912,-2.9117,.3872;-2.12,-.8937,2.3283;-1.6938,-.2096,1.785;.0045,3.189,-1.7129;-.8014,3.5508,-1.3315;-.1473,-2.8042,2.0452;-.8959,-2.2375,2.3221; 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 CONF98 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 46 676.0112394552 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) -0.0213022669 0.000000 1.382969 0.000000 1.417795 2.304303 0.000000 1.396687 2.320838 2.295426 0.000000 1.516571 2.343224 2.383854 2.344439 0.000000 2.162826 2.622524 2.712097 3.272368 1.025344 0.000000 2.148063 3.248554 2.732847 2.565074 1.010455 1.684038 0.000000 2.793952 4.022501 2.907542 1.862314 3.347541 4.260372 2.983370 0.000000 4.312418 4.135389 3.307541 5.346311 5.162559 4.909902 5.729043 6.038319 0.000000 3.209040 2.161342 3.558842 4.426872 3.565589 3.148023 4.540076 5.981387 3.686743 0.000000 3.446508 4.705856 3.696973 3.430266 2.584400 3.136674 1.576686 2.931312 6.748294 6.071545 0.000000 4.146758 5.334767 4.578400 3.967426 3.177966 3.740214 2.205566 3.460471 7.673341 6.733376 0.962189 0.000000 3.431697 3.486842 3.679097 4.692042 2.540930 1.518205 3.103278 5.694441 4.863098 2.969253 4.360806 4.935293 0.000000 4.010258 4.222482 3.956607 5.272534 3.139826 2.152491 3.496055 6.037981 4.846032 3.628080 4.510960 5.129906 0.962113 0.000000 3.406079 4.757216 3.514637 3.105758 2.972481 3.679683 2.070897 2.133321 6.659510 6.338267 0.987425 1.565969 4.996655 5.158319 0.000000 3.444180 3.154595 3.637421 4.794590 2.956111 2.041874 3.708693 5.982972 4.262645 2.111145 5.087639 5.720084 0.998456 1.575215 5.609093 0.000000 3.707237 3.583081 2.781416 4.882882 4.365267 4.018046 4.948677 5.651207 0.961366 3.062438 6.026795 6.935560 3.908316 3.891521 6.044714 3.344329 0.000000 2.887109 3.011433 1.831611 3.989418 3.666611 3.502518 4.187290 4.681028 1.548655 3.105491 5.219389 6.135448 3.749782 3.823202 5.160803 3.349935 0.971972 0.000000 3.535305 4.846664 3.457844 2.772128 3.825050 4.671655 3.233560 0.972341 6.524384 6.699125 2.690310 3.168910 6.060778 6.284841 1.729565 6.458732 6.124725 5.164256 0.000000 3.881043 5.167636 3.448050 3.279481 4.338300 5.085797 3.810708 1.544155 6.203386 6.912050 3.300333 3.896549 6.370561 6.496998 2.361241 6.706523 5.906419 4.964814 0.962226 0.000000 3.727531 2.925846 3.822226 5.053368 3.883772 3.248898 4.785338 6.448342 3.465301 0.966426 6.253280 6.951524 2.650543 3.118138 6.587881 1.667702 2.760771 3.031739 7.075632 7.226081 0.000000 3.674088 3.043876 3.415506 5.002554 4.050012 3.488540 4.873700 6.228960 2.500376 1.530713 6.244166 7.032374 3.021957 3.286429 6.474359 2.136344 1.817788 2.244455 6.821918 6.845604 0.978897 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:-.2811,-.4349,.7115;.8204,-.6366,1.523;-.0881,-1.0408,-.5557;-1.471,-.9055,1.2714;-.4419,1.0601,.5138;.3784,1.5412,.1305;-1.2911,1.339,.0427;-2.913,-1.1638,.1216;2.7095,-2.3605,-1.7268;2.8758,-.0747,1.161;-2.6389,1.6301,-.722;-3.2649,2.2486,-.333;1.6699,2.184,-.3425;1.7753,2.3736,-1.2799;-3.0986,.7585,-.7848;2.4085,1.5626,-.0872;2.4783,-1.4444,-1.549;1.5422,-1.4425,-1.2874;-3.543,-.8992,-.5701;-3.4219,-1.5252,-1.2908;3.3631,.2885,.4095;3.2539,-.3889,-.2886; 1.2136463 0.5428982 0.4885931 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= 4.31D-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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.553928960502 -783.591724676064 -0.037795715562 -783.591930379098 -0.000205703034 -783.592207285455 -0.000276906357 -783.592224810412 -0.000017524957 -783.592225896237 -0.000001085825 -783.592225961548 -0.000000065312 -783.592225972691 -0.000000011143 -783.592225972790 -0.000000000099 -783.592225972827 -0.000000000037 -783.592225973 10 7.810551571143e+02 -3.211546882502e+03 9.709095622263e+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. PT1420.200S Fri Sep 30 02:15:29 2022 -24.65640 -24.65535 -24.65028 -19.17769 -19.15678 -19.15224 -19.14782 -19.14140 -19.12752 -6.86795 -1.21114 -1.16955 -1.16585 -1.07806 -1.04909 -1.03808 -1.03352 -1.02962 -1.01130 -0.60577 -0.60103 -0.57275 -0.56045 -0.55914 -0.55725 -0.54066 -0.52895 -0.51426 -0.50592 -0.45561 -0.44265 -0.43371 -0.42796 -0.42021 -0.41439 -0.40995 -0.40525 -0.39580 -0.38545 -0.38067 -0.37485 -0.35720 -0.34781 -0.34620 -0.33518 -0.32313 -0.01836 0.00152 0.01309 0.03380 0.03755 0.06569 0.07639 0.08186 0.09974 0.10817 0.11597 0.12760 0.13436 0.13896 0.14391 0.14776 0.15602 0.16530 0.16935 0.17055 0.17312 0.18367 0.18551 0.19349 0.19901 0.20357 0.20927 0.21290 0.23368 0.23757 0.24016 0.25082 0.25540 0.26234 0.26865 0.27323 0.27956 0.28418 0.28825 0.29110 0.30493 0.30980 0.31951 0.33086 0.33336 0.35465 0.36132 0.36728 0.37295 0.38934 0.40603 0.41622 0.42399 0.42533 0.44766 0.45794 0.46550 0.47252 0.48280 0.48575 0.49381 0.50659 0.51619 0.52372 0.53376 0.54008 0.55079 0.56625 0.57142 0.57835 0.59143 0.60494 0.61681 0.63324 0.64121 0.65536 0.66609 0.67834 0.69517 0.70283 0.71528 0.71938 0.73733 0.74614 0.77069 0.77810 0.78411 0.79656 0.81100 0.82109 0.82762 0.83383 0.84563 0.85018 0.85881 0.88096 0.90061 0.90728 0.92220 0.92997 0.94849 0.95045 0.95745 0.97000 0.97062 0.97501 1.00278 1.01228 1.01252 1.01821 1.02758 1.04041 1.05297 1.06218 1.07200 1.08071 1.09492 1.09780 1.11036 1.11650 1.13092 1.14130 1.15220 1.15563 1.16657 1.17592 1.19084 1.19760 1.20312 1.20924 1.21907 1.23887 1.24141 1.26372 1.27590 1.27717 1.28858 1.29871 1.31150 1.31971 1.32817 1.33666 1.34402 1.36596 1.37384 1.37956 1.38919 1.41741 1.42260 1.42790 1.43994 1.44594 1.45457 1.47162 1.48977 1.49925 1.51061 1.51930 1.52915 1.53812 1.55654 1.56059 1.56915 1.58284 1.58624 1.60375 1.63698 1.64937 1.67245 1.67558 1.68425 1.69912 1.71709 1.73157 1.74924 1.75631 1.76886 1.79305 1.82393 1.82768 1.83702 1.87713 1.90708 1.92184 1.98449 2.00757 2.02363 2.09714 2.10619 2.14521 2.17018 2.18617 2.22968 2.25103 2.28166 2.28874 2.31532 2.33788 2.38376 2.51564 2.57550 2.61571 2.64606 2.66804 2.69758 2.71280 2.72008 2.74754 2.76227 2.77064 2.77774 2.78121 2.81343 2.83673 2.89036 2.91488 2.96554 3.02528 3.10726 3.12248 3.12844 3.15327 3.17086 3.18053 3.22851 3.24346 3.25102 3.28399 3.30810 3.33243 3.33627 3.35424 3.36254 3.37206 3.37482 3.39273 3.41384 3.42176 3.44435 3.45368 3.45874 3.47296 3.48680 3.48820 3.49418 3.50943 3.56407 3.60800 3.63162 3.66907 3.69969 3.73656 3.74851 3.79561 3.81990 3.86282 3.96972 3.99130 3.99994 4.00797 4.04278 4.09151 4.11069 4.13956 4.15282 4.16142 4.19831 4.22580 4.23931 4.26624 4.28413 4.31012 4.31884 4.33830 4.42522 4.59590 4.60657 4.61878 4.62794 4.63547 4.65699 4.66944 4.68794 4.69616 4.71296 4.73421 4.73862 4.74777 4.77078 4.79259 4.80305 4.80552 4.82444 4.84689 4.85352 4.90637 4.92165 4.94435 4.95314 4.96767 4.99846 5.01983 5.04279 5.05979 5.07008 5.07654 5.08723 5.10825 5.11325 5.13297 5.14358 5.15263 5.15891 5.18080 5.18515 5.21381 5.23623 5.25264 5.26685 5.27851 5.28683 5.28981 5.32365 5.34794 5.37236 5.37929 5.39208 5.41031 5.42403 5.43708 5.44529 5.45464 5.49418 5.50148 5.51881 5.54322 5.55901 5.57256 5.59250 5.59493 5.60528 5.61044 5.64538 5.67969 5.69784 5.72475 5.74758 5.75184 5.76651 5.77369 5.78418 5.82279 5.87828 5.92931 6.08346 6.43535 6.44703 6.49540 6.52249 6.55722 6.57604 6.64000 6.64343 6.64440 6.66145 6.68420 6.70836 6.73607 6.76369 6.76866 6.80298 6.86623 6.89388 6.91303 6.91437 6.93979 6.94977 6.97644 6.98970 7.00283 7.02180 7.02642 7.04507 7.05929 7.07654 7.10531 7.13307 7.19049 7.23591 7.33183 7.36177 7.43365 7.44346 7.47953 7.64150 8.02725 8.05074 14.34547 14.35009 14.36519 14.37532 14.38122 14.38715 14.39436 14.40724 14.40973 14.42541 14.42903 14.43537 14.43993 14.44531 14.45341 14.46127 14.47205 14.59394 14.64748 14.65076 14.65611 14.66153 14.68162 14.79343 14.93442 15.01797 15.02585 15.05833 15.06932 15.08503 16.01330 19.32834 19.34454 19.35764 19.36871 19.37906 19.39024 19.42012 19.43087 19.44974 19.46687 19.52009 19.57058 19.58688 19.61869 19.62558 49.97868 49.99555 49.99936 50.01903 50.04180 50.09028 66.98883 67.06008 67.07743 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 1.094827 -0.338772 -0.413409 -0.404548 -1.095036 0.633985 0.580018 0.321061 0.241334 0.270569 -0.695369 0.241992 -0.698803 0.224266 0.445842 0.452821 -0.629623 0.359940 -0.570615 0.229622 -0.625964 0.375862 -0.00000 -1.8226 -0.0260 -2.9839 3.4966 -60.4221 -50.8477 -61.9223 -7.4477 -0.6167 3.2311 -2.6914 6.8830 -4.1916 -7.4477 -0.6167 3.2311 -39.6783 -20.1048 -3.6572 -6.6730 -3.6829 -16.3118 2.6670 -3.4232 -21.2942 -10.8008 -1917.2595 -546.2838 -369.1613 -133.4191 -8.3140 -75.5862 19.0968 15.8446 7.3774 -277.6792 -327.4529 -131.7255 35.1119 -37.6392 20.6331 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-121 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF98 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.592226 RMSD=2.425e-09 Dipole=-1.0144596,0.6021975,-0.7075943 Quadrupole=-1.9039172,-4.2266393,6.1305565,-1.9319618,-4.0503298,2.630425 PG=C01 [X(B1F3H12O6)] 0 0.7182550502 0.3804162102 0.3122166515 0 1.2816689714 -0.3495809585 1.3428829226 0 -0.6307798206 0.7033015442 0.6054607558 0 1.4199320395 1.5520886627 0.0196961105 0 0.7495558384 -0.4813677827 -0.9353152104 0 0.2888082865 -1.3932472909 -0.8486057188 0 0.481742939 -0.008329602 -1.7870961176 0 0.5290875752 2.8587847704 -0.9637434224 0 -2.4546915721 -0.4493290548 3.1123742765 0 0.6267025153 -2.2380889261 2.1650491675 0 0.0205324845 0.8437161407 -3.0309780184 0 0.5944381055 0.8807308609 -3.8023857563 0 -0.3243551582 -2.7595129916 -0.5990188872 0 -1.2324070379 -2.9158692383 -0.8758866748 0 -0.0701614242 1.7683849268 -2.6966562454 0 -0.2912136305 -2.9116536337 0.3872205801 0 -2.1200060593 -0.8936674954 2.3282992155 0 -1.6938469509 -0.2096237832 1.7849745317 0 0.0044609988 3.1889507721 -1.7128789823 0 -0.8014442754 3.5507908013 -1.3314774749 0 -0.1473192594 -2.8042260753 2.0452268022 0 -0.8959308226 -2.2375250238 2.3221198095