Gaussian 16 GINC-CIBELES2-164 LAMSABHI Optimization 5H2O-BF3/ CONF29 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.7158,-.0032,.6429;-.4455,2.1197,.7328;-1.1295,1.7227,1.3174;-2.2704,.5661,2.0196;-3.1486,.6349,1.6401;-.9096,2.3246,-.1087;-1.8946,-.2427,1.6494;.9754,.2503,.0318;.4021,1.0845,.3834;-1.6152,2.1284,-1.7226;-1.3734,1.2105,-1.9015;-1.1763,2.6444,-2.4013;2.9601,-.7427,1.4694;2.5843,-1.5819,1.7527;3.5866,-.9753,.7779;.2063,-.9501,-.5067;-.4086,-.5362,-1.6823;1.112,-1.9607,-.7078;-.7562,-1.3337,.4343; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070924/Gau-25996.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070924/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF29/o #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 5H2O-BF3/ CONF29 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 2 2 2 3 4 4 6 8 8 10 10 13 13 16 16 16 8 13 3 6 9 4 5 7 10 9 16 11 12 14 15 17 18 19 0.9929 1.6668 0.9835 0.9827 1.3829 1.7699 0.9592 0.9656 1.7723 1.0715 1.5239 0.966 0.9589 0.9622 0.9616 1.3898 1.3719 1.3996 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 3 3 6 2 3 3 5 2 1 1 9 6 6 11 1 1 14 8 8 8 17 17 18 2 2 2 3 4 4 4 6 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 4 5 7 7 10 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.3529 105.9188 103.2456 161.438 112.7298 98.3068 105.3527 160.8819 113.3132 113.1235 117.3373 100.0296 113.743 105.4042 103.9673 103.7184 104.7844 106.7128 107.39 108.9856 112.8019 110.244 110.5302 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 A24 A25 A26 A27 8 2 8 2 1 9 1 9 13 8 13 8 18 7 18 7 -1 -1 -2 -2 167.3162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.5278 178.1531 173.8799 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 3 6 6 3 9 9 16 16 6 9 3 9 2 2 2 2 1 1 1 9 9 9 6 2 2 2 2 4 8 8 8 8 2 2 2 2 3 3 6 6 8 8 8 8 8 8 10 8 8 8 8 5 13 13 13 13 3 3 6 6 4 4 10 10 16 16 16 16 16 16 11 1 16 1 16 7 14 15 14 15 4 4 10 10 5 7 11 12 17 18 19 17 18 19 12 -85.3385 49.8197 165.2582 -59.5836 106.1083 108.9751 -143.3836 -27.8799 79.7614 75.0033 -33.9857 -84.4619 26.4435 -91.2451 19.3195 -2.0731 -113.9422 -157.4769 -36.2749 83.4867 67.6785 -171.1195 -51.3579 -118.2194 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 267 A 258 A 404 267 560.5197449533 19 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= 258 RedAO= T EigKep= 2.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 36 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00197 0.00244 0.00439 0.00478 0.01028 0.01463 0.01848 0.02152 0.02384 0.02838 0.03532 0.04087 0.04671 0.05098 0.05370 0.06189 0.06506 0.07585 0.08034 0.09294 0.10533 0.10578 0.12095 0.12429 0.12741 0.13908 0.14746 0.15943 0.16191 0.19111 0.19659 0.21779 0.25065 0.27933 0.35594 0.38911 0.44259 0.46774 0.49717 0.50331 0.50632 0.52100 0.54302 0.54922 0.55107 0.55591 0.55762 0.59743 0.72865 1.96320 -6.19945429e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.86993 3.24231 1.85552 1.85407 2.69357 3.38637 1.81685 1.83636 3.39940 2.00116 2.88198 1.83583 1.81671 1.81885 1.83060 2.63654 2.62172 2.66503 1.84777 1.85825 1.81756 2.75415 2.20229 1.76263 1.86209 2.73394 1.99884 1.94440 2.02211 1.78708 2.24386 1.86154 2.15345 1.67350 1.85836 1.86709 1.86365 1.89511 1.97747 1.92451 1.93218 2.71651 3.09137 3.11150 3.02592 -1.44638 0.85786 2.91016 -1.06878 2.05545 0.79729 2.68946 -1.50605 0.38612 1.67095 -0.25620 -1.43756 0.51824 -2.26065 -0.16102 -0.14050 -2.29431 -2.82313 -0.70077 1.38323 1.13403 -3.02680 -0.94280 -2.39199 -0.00001 0.00000 -0.00002 -0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00011 -0.00001 -0.00003 0.00023 0.00015 -0.00000 -0.00000 0.00030 -0.00011 0.00017 -0.00001 -0.00000 0.00000 0.00001 -0.00006 -0.00002 -0.00004 -0.00004 -0.00006 0.00009 -0.00013 -0.00023 -0.00000 0.00000 0.00025 0.00015 -0.00001 -0.00006 -0.00022 -0.00055 -0.00003 0.00008 -0.00018 -0.00001 0.00001 -0.00004 -0.00003 -0.00000 0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00048 0.00055 0.00051 0.00058 -0.00016 0.00006 -0.00008 0.00003 -0.00010 -0.00128 -0.00133 0.00014 0.00009 0.00124 0.00109 -0.00036 0.00035 0.00008 0.00006 0.00005 -0.00008 -0.00010 -0.00011 0.00084 -0.00002 0.00009 -0.00004 -0.00000 0.00009 0.00047 -0.00001 -0.00002 -0.00019 -0.00004 0.00003 -0.00002 -0.00001 -0.00000 -0.00001 -0.00003 0.00000 -0.00003 0.00001 -0.00004 0.00006 0.00001 0.00009 -0.00002 0.00001 0.00004 0.00011 -0.00000 -0.00001 0.00017 -0.00011 0.00004 0.00019 0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00003 -0.00000 -0.00007 -0.00001 -0.00000 -0.00006 -0.00011 0.00000 -0.00012 -0.00001 0.00005 -0.00006 -0.00002 -0.00014 -0.00010 0.00008 0.00002 0.00021 0.00020 0.00003 0.00008 -0.00021 -0.00037 -0.00002 -0.00005 -0.00006 -0.00018 -0.00020 -0.00021 -0.00000 -0.00004 0.00020 -0.00005 -0.00003 0.00031 0.00061 -0.00001 -0.00002 0.00011 -0.00015 0.00021 -0.00003 -0.00001 -0.00000 0.00000 -0.00008 -0.00001 -0.00007 -0.00003 -0.00010 0.00015 -0.00012 -0.00014 -0.00002 0.00001 0.00028 0.00026 -0.00001 -0.00007 -0.00005 -0.00066 0.00001 0.00027 -0.00015 -0.00003 0.00002 -0.00004 -0.00004 -0.00003 0.00007 0.00002 -0.00007 -0.00002 0.00000 -0.00008 0.00038 0.00056 0.00039 0.00057 -0.00012 0.00000 -0.00010 -0.00010 -0.00021 -0.00120 -0.00131 0.00035 0.00029 0.00127 0.00117 -0.00057 -0.00001 0.00005 0.00001 -0.00001 -0.00025 -0.00030 -0.00032 0.00083 1.86989 3.24250 1.85547 1.85405 2.69388 3.38698 1.81684 1.83634 3.39951 2.00101 2.88219 1.83580 1.81670 1.81885 1.83061 2.63646 2.62171 2.66497 1.84774 1.85815 1.81771 2.75404 2.20216 1.76261 1.86210 2.73423 1.99910 1.94439 2.02205 1.78703 2.24320 1.86155 2.15371 1.67335 1.85833 1.86711 1.86361 1.89507 1.97744 1.92457 1.93221 2.71644 3.09136 3.11151 3.02584 -1.44600 0.85841 2.91055 -1.06821 2.05533 0.79729 2.68936 -1.50615 0.38591 1.66976 -0.25750 -1.43721 0.51853 -2.25938 -0.15985 -0.14107 -2.29432 -2.82307 -0.70077 1.38322 1.13378 -3.02710 -0.94312 -2.39115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000009 0.001304 0.000394 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.099731e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 6 8 8 10 10 13 13 16 16 16 8 13 3 6 9 4 5 7 10 9 16 11 12 14 15 17 18 19 0.9895 1.7158 0.9819 0.9811 1.4254 1.792 0.9614 0.9718 1.7989 1.059 1.5251 0.9715 0.9614 0.9625 0.9687 1.3952 1.3874 1.4103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 2 3 3 5 2 1 1 9 6 6 11 1 1 14 8 8 8 17 17 18 2 2 2 3 4 4 4 6 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 4 5 7 7 10 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.8694 106.4697 104.1386 157.8014 126.1822 100.9913 106.69 156.6433 114.525 111.406 115.8584 102.3922 128.5634 106.6584 123.3833 95.8847 106.476 106.9765 106.779 108.5818 113.3006 110.2662 110.7059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 8 2 8 1 9 1 13 8 13 18 7 18 -1 -1 -2 155.6446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.1227 178.2759 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 3 6 6 3 9 9 16 16 6 9 3 9 2 2 2 2 1 1 1 9 9 9 2 2 2 2 4 8 8 8 8 2 2 2 2 3 3 6 6 8 8 8 8 8 8 8 8 8 8 5 13 13 13 13 3 3 6 6 4 4 10 10 16 16 16 16 16 16 1 16 1 16 7 14 15 14 15 4 4 10 10 5 7 11 12 17 18 19 17 18 19 -82.8715 49.1515 166.7401 -61.2368 117.7685 45.6813 154.0946 -86.2901 22.1231 95.7385 -14.6789 -82.3661 29.6928 -129.5255 -9.2259 -8.0503 -131.4541 -161.7533 -40.1513 79.2531 64.9753 -173.4227 -54.0183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0179630697 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.7158,-.0032,.6429;-.4455,2.1197,.7328;-1.1295,1.7227,1.3174;-2.2704,.5661,2.0196;-3.1486,.6349,1.6401;-.9096,2.3246,-.1087;-1.8946,-.2427,1.6494;.9754,.2503,.0318;.4021,1.0845,.3834;-1.6152,2.1284,-1.7226;-1.3734,1.2105,-1.9015;-1.1763,2.6444,-2.4012;2.9601,-.7427,1.4694;2.5843,-1.5819,1.7526;3.5866,-.9753,.7779;.2063,-.9501,-.5067;-.4086,-.5362,-1.6823;1.112,-1.9607,-.7078;-.7563,-1.3336,.4343; 0.000000 3.030836 0.000000 3.395439 0.983474 0.000000 4.255422 2.720242 1.769854 0.000000 5.006399 3.214783 2.316112 0.959212 0.000000 3.588330 0.982660 1.563518 3.077957 3.305572 0.000000 3.755724 2.919149 2.135074 0.965589 1.530652 3.263848 0.000000 0.992900 2.450548 2.872475 3.819129 4.443194 2.806367 3.331164 0.000000 1.725139 1.382853 1.904082 3.176201 3.793353 1.870991 2.939333 1.071520 0.000000 4.608114 2.719836 3.105201 4.107794 3.986190 1.772266 4.131717 3.649177 3.097495 0.000000 4.182045 2.937254 3.268538 4.073678 4.003254 2.161102 3.872061 3.190004 2.896341 0.965985 0.000000 4.963896 3.260644 3.831488 5.006028 4.925551 2.330019 5.025918 4.034984 3.560699 0.958923 1.531263 0.000000 1.666820 4.509316 4.777615 5.419712 6.264460 5.183937 4.883713 2.644185 3.325848 6.274185 5.827209 6.600260 0.000000 2.116177 4.890977 4.990153 5.315332 6.147630 5.561721 4.675971 2.984421 3.707631 6.593909 6.067379 7.018416 0.962151 0.000000 2.112633 5.083204 5.459977 6.182355 6.978498 5.647235 5.598210 2.979471 3.813045 6.553211 6.046322 6.774520 0.961614 1.524019 0.000000 2.120535 3.374213 3.500791 3.849005 4.286810 3.482442 3.092451 1.523935 2.229417 3.778059 3.018103 4.292018 3.395773 3.340456 3.616258 0.000000 3.194304 3.590004 3.823662 4.287784 4.462921 3.303194 3.659914 2.339249 2.747894 2.925317 2.007357 3.349950 4.617794 4.674405 4.712475 1.389807 0.000000 2.453711 4.599073 4.763739 5.026310 5.513906 4.775974 4.189024 2.335421 3.311809 5.018857 4.202223 5.414007 3.104667 2.892187 3.049906 1.371900 2.300331 0.000000 2.815030 3.480159 3.203174 2.900819 3.324580 3.701496 1.990646 2.381003 2.681771 4.168413 3.508439 4.903203 3.902797 3.599855 4.371127 1.399633 2.288384 2.277693 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.4727,.5339,-1.0068;-1.4991,1.0647,-1.2763;-1.7108,1.5853,-.4692;-1.7979,2.0954,1.2233;-2.5754,1.758,1.6726;-2.099,.2869,-1.249;-1.0596,1.5748,1.5641;.6586,-.0013,-.815;-.2517,.5109,-1.0541;-2.745,-1.3166,-.8587;-2.0185,-1.6656,-.3261;-2.8096,-1.9016,-1.6158;3.0058,1.1793,-1.113;3.2645,1.3152,-.1963;3.5438,.4408,-1.4129;.7219,-.7285,.5228;-.1682,-1.7928,.4417;2.0195,-1.1335,.7083;.3326,.1521,1.5386; 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0.000000 3.075622 0.000000 3.434969 0.981898 0.000000 4.126064 2.726467 1.791990 0.000000 5.036090 3.433750 2.483910 0.961435 0.000000 3.635375 0.981134 1.566399 3.152958 3.675637 0.000000 3.672142 2.946220 2.195352 0.971759 1.550907 3.313519 0.000000 0.989523 2.479681 2.905303 3.740257 4.584629 2.844410 3.275945 0.000000 1.723513 1.425377 1.946640 3.131992 3.974764 1.917690 2.919312 1.058969 0.000000 4.593956 2.727497 3.104527 4.193802 4.463858 1.798884 4.118224 3.627145 3.097018 0.000000 4.144884 2.962731 3.300151 4.169707 4.497483 2.220321 3.869981 3.155401 2.890033 0.971480 0.000000 5.211089 3.462128 3.961867 5.144649 5.399767 2.513230 5.075659 4.255062 3.796604 0.961363 1.550307 0.000000 1.715754 4.695625 4.934811 5.288287 6.193793 5.332023 4.760938 2.648563 3.414844 6.275001 5.747260 6.876807 0.000000 2.384856 5.091882 5.183136 5.302294 6.191607 5.825542 4.816214 3.316978 3.941027 6.896786 6.401119 7.568766 0.962494 0.000000 2.055002 5.065536 5.266904 5.470261 6.313459 5.584478 4.798693 2.772235 3.701070 6.282707 5.630516 6.874363 0.968713 1.547150 0.000000 2.099189 3.367789 3.492793 3.736609 4.402560 3.493838 2.967885 1.525080 2.203646 3.707579 2.945677 4.388746 3.219869 3.798470 2.882197 0.000000 3.197654 3.535817 3.753165 4.176512 4.656348 3.262294 3.501401 2.348400 2.710290 2.790825 1.866834 3.346738 4.492904 5.151139 4.140020 1.395197 0.000000 2.443680 4.617224 4.788438 4.924886 5.598912 4.798186 4.088155 2.339279 3.299586 4.935341 4.100204 5.499660 2.821038 3.446315 2.122800 1.387356 2.324356 0.000000 2.762521 3.482731 3.203106 2.767898 3.348487 3.743579 1.847384 2.384423 2.670945 4.159912 3.527204 5.006334 3.679437 3.932401 3.410680 1.410275 2.301856 2.301564 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.4009,.3788,-1.1757;-1.6218,.9131,-1.3678;-1.7875,1.5308,-.6227;-1.5462,2.306,.9748;-2.2217,2.4501,1.6436;-2.2271,.154,-1.2266;-.8842,1.7144,1.3697;.5868,-.1183,-.9127;-.3224,.3661,-1.1579;-2.7812,-1.4089,-.5292;-1.9949,-1.7119,-.0457;-3.1366,-2.1765,-.986;3.0658,.7903,-1.1224;3.3891,1.6553,-.851;3.2975,.1748,-.4111;.6946,-.6484,.5132;-.2624,-1.6548,.6471;1.9954,-1.103,.6742;.4212,.4077,1.4071; 1.2768522 0.7791551 0.6799143 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 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= 258 RedAO= T EigKep= 2.47D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 7.72273387e-02 1.01821641e-01 -6.12303071e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 -0.001603250 0.000138234 -0.001545884 -0.000421462 0.001744873 0.001055335 -0.000814659 0.000960820 0.000596390 0.002148631 0.003120321 0.001697184 -0.003968414 -0.000146560 -0.000362231 -0.000848779 0.000913431 0.000030059 0.002026755 -0.005423379 -0.002679550 0.002225569 0.002223548 0.002310839 0.001417332 -0.002894199 -0.001406852 -0.000828935 0.001672879 0.003689453 0.001660767 -0.006188737 -0.001489782 0.000542085 0.002169156 -0.003574966 -0.000813492 0.002370397 0.000812764 -0.000617802 -0.003015654 0.001434707 0.002826577 -0.001076648 -0.001684154 0.001363703 0.000936448 -0.001042330 -0.005119453 0.005733709 -0.005041280 0.007509324 -0.004760848 -0.000506961 -0.006684497 0.001522209 0.007707259 0.007707259 0.002952555 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.068289475316 -707.068289780314 -0.000000304998 -707.068289775591 0.000000004723 -707.068289787442 -0.000000011851 -707.068289787535 -0.000000000093 -707.068289787551 -0.000000000016 -707.068289788 6 7.049453197519e+02 -2.806831891001e+03 8.306641459410e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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) PT10186.600S Fri Apr 21 22:35:52 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.515104 -0.747276 0.409491 -0.560980 0.268559 0.386463 0.295208 -0.942957 0.579764 -0.571580 0.298370 0.272032 -0.533262 0.281001 0.275051 0.931695 -0.403844 -0.352497 -0.400341 -0.00000 -24.65666 -24.65509 -24.65234 -19.17926 -19.16824 -19.14783 -19.14736 -19.14337 -6.87765 -1.21354 -1.17183 -1.16833 -1.07989 -1.05604 -1.04314 -1.03682 -1.02495 -0.61079 -0.60007 -0.57607 -0.57015 -0.56625 -0.55225 -0.53329 -0.51494 -0.50744 -0.45347 -0.43917 -0.43235 -0.42688 -0.42088 -0.41455 -0.40715 -0.40092 -0.38962 -0.38064 -0.37616 -0.35881 -0.34945 -0.34197 -0.33585 -0.01839 -0.00037 0.01818 0.04106 0.05663 0.07410 0.07927 0.09297 0.11352 0.11710 0.12530 0.13351 0.14068 0.14766 0.15661 0.15965 0.16234 0.17244 0.17562 0.18473 0.19430 0.20129 0.20431 0.22070 0.23451 0.23905 0.24335 0.25479 0.25877 0.26753 0.27341 0.28303 0.28962 0.29777 0.30098 0.31434 0.31719 0.33044 0.34150 0.34867 0.35448 0.37127 0.37629 0.39712 0.40187 0.42432 0.44710 0.45902 0.48128 0.48443 0.49982 0.50758 0.51269 0.52023 0.53921 0.55004 0.56212 0.56767 0.59050 0.62136 0.63367 0.64568 0.67538 0.74717 0.88868 0.91705 0.93572 0.94481 0.96514 0.97875 0.98845 0.99228 1.00931 1.01298 1.01816 1.03787 1.06314 1.07907 1.08152 1.09410 1.15035 1.21425 1.21805 1.24410 1.25519 1.27033 1.28487 1.30869 1.32075 1.32727 1.33369 1.35080 1.36305 1.36848 1.37910 1.38790 1.40347 1.41154 1.42620 1.44174 1.45113 1.45792 1.46894 1.48659 1.52840 1.55359 1.56789 1.58778 1.59928 1.60190 1.66706 1.68824 1.71973 1.73093 1.74726 1.79897 1.90406 1.93748 1.96093 1.97440 1.99849 2.02665 2.05308 2.06418 2.09163 2.19484 2.20843 2.22750 2.25230 2.26225 2.27226 2.35245 2.38786 2.41965 2.45197 2.46975 2.48081 2.59585 2.65074 2.65983 2.70479 2.74324 2.78449 2.86904 3.06837 3.07274 3.09606 3.10322 3.13208 3.15006 3.18985 3.19576 3.20762 3.26073 3.28773 3.29349 3.30251 3.32197 3.42647 3.59581 3.66007 3.69059 3.69792 3.76962 3.77632 3.79461 3.80289 3.81098 3.82985 3.83714 3.85063 3.86710 3.87865 3.88775 3.89734 3.91452 3.96175 3.97319 4.07417 4.24177 4.25639 4.37133 4.63952 4.65872 4.94821 4.95920 4.96485 4.99160 5.05978 5.31750 5.33931 5.35663 5.37231 5.44996 5.58984 5.61167 5.63572 5.64649 5.77812 6.29634 6.31901 6.36313 6.37408 6.43281 6.44054 6.44597 6.64218 6.65529 14.53330 49.83738 49.85369 49.86738 49.89880 49.94384 66.82022 66.83508 66.83903 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.492842 -0.711604 0.393803 -0.585302 0.278713 0.376049 0.282377 -0.901705 0.589371 -0.600912 0.297377 0.286846 -0.560823 0.279714 0.287766 0.950503 -0.385641 -0.374812 -0.394563 -0.00000 -2.23681758e-01 5.46213452e-01 -5.36238671e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5685 1.3883 -0.1363 1.5064 -42.6654 -50.9219 -56.7683 9.5091 -1.9660 6.6488 7.4531 -0.8034 -6.6498 9.5091 -1.9660 6.6488 17.0538 -13.7050 18.3418 -10.2874 14.5093 7.3000 -15.6950 1.4937 -2.0980 -20.0140 -972.1537 -546.1057 -363.3471 81.9905 35.5978 71.1551 24.3702 -9.1258 28.9698 -169.0161 -250.1666 -132.0965 53.0855 -13.3670 -5.0267 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0682898 5.787E-9 1.425E-5 2.0106362,-3.5092342,1.4985979,-3.3221434,3.010282,-8.6548405 C01 [X(B1F3H10O5)] -0.2200093 0.2211959 0.5039112 -0.000008652 -0.000001308 -0.000016104 -0.000040171 -0.000001209 0.000005183 0.000036638 0.000029921 -0.000017762 -0.000022004 -0.000028762 -0.000000392 0.000006283 -0.000001641 0.000003071 0.000010643 0.000011491 -0.000010646 -0.000003407 0.000010190 0.000008001 0.000000194 0.000020690 0.000029427 0.000019261 -0.000024766 -0.000009759 0.000003662 -0.000029534 0.000003830 -0.000010521 0.000014968 -0.000005737 0.000004663 0.000008980 0.000012338 -0.000000834 -0.000000799 0.000000627 0.000002420 -0.000004355 -0.000004316 -0.000000199 0.000001233 0.000006812 -0.000021705 -0.000001409 -0.000003925 0.000011293 -0.000008654 0.000010965 -0.000003032 0.000001213 -0.000003946 0.000015466 0.000003750 -0.000007669 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.7536,.1346,.6658;-.5232,2.202,.7056;-1.2084,1.7694,1.2601;-2.1378,.4307,2.0052;-3.0949,.3393,2.0123;-.9611,2.4118,-.1469;-1.7882,-.3325,1.5156;1.0401,.3985,.033;.4237,1.1905,.371;-1.5865,2.0965,-1.8039;-1.2404,1.2085,-1.9918;-1.4582,2.6169,-2.602;2.9342,-.911,1.3416;2.8825,-1.2596,2.2372;2.76,-1.6553,.7465;.3117,-.82,-.5243;-.3541,-.4043,-1.6778;1.2763,-1.7874,-.7659;-.6148,-1.2693,.4393; Gaussian 16 GINC-CIBELES2-164 LAMSABHI Optimization 5H2O-BF3/ CONF29 gas EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.7536,.1346,.6658;-.5232,2.202,.7056;-1.2084,1.7694,1.2601;-2.1378,.4307,2.0052;-3.0949,.3393,2.0123;-.9611,2.4118,-.1469;-1.7882,-.3325,1.5156;1.0401,.3985,.033;.4237,1.1905,.371;-1.5865,2.0965,-1.8039;-1.2404,1.2085,-1.9918;-1.4582,2.6169,-2.602;2.9342,-.911,1.3416;2.8825,-1.2596,2.2372;2.76,-1.6553,.7465;.3117,-.82,-.5243;-.3541,-.4043,-1.6778;1.2763,-1.7874,-.7659;-.6148,-1.2693,.4393; Optimization 5H2O-BF3/ CONF29 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF29/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 6 8 8 10 10 13 13 16 16 16 8 13 3 6 9 4 5 7 10 9 16 11 12 14 15 17 18 19 0.9895 1.7158 0.9819 0.9811 1.4254 1.792 0.9614 0.9718 1.7989 1.059 1.5251 0.9715 0.9614 0.9625 0.9687 1.3952 1.3874 1.4103 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 2 3 3 5 2 1 1 9 6 6 11 1 1 14 8 8 8 17 17 18 2 2 2 3 4 4 4 6 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 4 5 7 7 10 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.8694 106.4697 104.1386 157.8014 126.1822 100.9913 106.69 156.6433 114.525 111.406 115.8584 102.3922 128.5634 106.6584 123.3833 95.8847 106.476 106.9765 106.779 108.5818 113.3006 110.2662 110.7059 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A24 A25 A26 A27 8 2 8 2 1 9 1 9 13 8 13 8 18 7 18 7 -1 -1 -2 -2 155.6446 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.1227 178.2759 173.3723 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 3 6 6 3 9 9 16 16 6 9 3 9 2 2 2 2 1 1 1 9 9 9 6 2 2 2 2 4 8 8 8 8 2 2 2 2 3 3 6 6 8 8 8 8 8 8 10 8 8 8 8 5 13 13 13 13 3 3 6 6 4 4 10 10 16 16 16 16 16 16 11 1 16 1 16 7 14 15 14 15 4 4 10 10 5 7 11 12 17 18 19 17 18 19 12 -82.8715 49.1515 166.7401 -61.2368 117.7685 45.6813 154.0946 -86.2901 22.1231 95.7385 -14.6789 -82.3661 29.6928 -129.5255 -9.2259 -8.0503 -131.4541 -161.7533 -40.1513 79.2531 64.9753 -173.4227 -54.0183 -137.0507 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00049 0.00057 0.00152 0.00162 0.00257 0.00296 0.00370 0.00596 0.01081 0.01175 0.01255 0.01341 0.01717 0.01832 0.02188 0.02319 0.02788 0.03018 0.03250 0.03735 0.04099 0.04910 0.05605 0.06314 0.06541 0.08312 0.08501 0.09615 0.10306 0.10924 0.11760 0.13777 0.15061 0.18885 0.21840 0.28131 0.29073 0.31773 0.37771 0.40146 0.46192 0.46442 0.47442 0.49428 0.49719 0.51239 0.53972 0.54284 0.54315 0.68712 1.10595 Angle between quadratic step and forces= 61.03 degrees. 1 2 3 0.00069973 0.00000102 0.00000000 0.00000085 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.86993 3.24231 1.85552 1.85407 2.69357 3.38637 1.81685 1.83636 3.39940 2.00116 2.88198 1.83583 1.81671 1.81885 1.83060 2.63654 2.62172 2.66503 1.84777 1.85825 1.81756 2.75415 2.20229 1.76263 1.86209 2.73394 1.99884 1.94440 2.02211 1.78708 2.24386 1.86154 2.15345 1.67350 1.85836 1.86709 1.86365 1.89511 1.97747 1.92451 1.93218 2.71651 3.09137 3.11150 3.02592 -1.44638 0.85786 2.91016 -1.06878 2.05545 0.79729 2.68946 -1.50605 0.38612 1.67095 -0.25620 -1.43756 0.51824 -2.26065 -0.16102 -0.14050 -2.29431 -2.82313 -0.70077 1.38323 1.13403 -3.02680 -0.94280 -2.39199 -0.00001 0.00000 -0.00002 -0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00008 -0.00022 0.00005 0.00115 0.00250 -0.00002 -0.00006 -0.00086 -0.00047 0.00023 -0.00005 0.00000 -0.00001 -0.00001 -0.00011 0.00000 -0.00016 -0.00000 0.00014 -0.00008 -0.00084 0.00086 -0.00004 -0.00000 0.00083 0.00010 -0.00003 -0.00001 0.00033 -0.00232 0.00001 0.00048 0.00008 -0.00001 0.00000 -0.00011 -0.00007 -0.00003 0.00014 0.00005 -0.00011 0.00012 -0.00004 -0.00029 0.00074 0.00089 0.00074 0.00089 0.00057 -0.00026 -0.00012 -0.00033 -0.00020 -0.00133 -0.00129 0.00005 0.00017 0.00034 0.00087 -0.00070 0.00075 -0.00010 -0.00020 -0.00024 -0.00022 -0.00032 -0.00036 0.00261 -0.00003 0.00008 -0.00022 0.00005 0.00115 0.00250 -0.00002 -0.00006 -0.00086 -0.00047 0.00023 -0.00005 0.00000 -0.00001 -0.00001 -0.00011 0.00000 -0.00016 -0.00000 0.00014 -0.00008 -0.00084 0.00086 -0.00004 -0.00000 0.00083 0.00010 -0.00003 -0.00001 0.00033 -0.00232 0.00001 0.00048 0.00008 -0.00001 0.00000 -0.00011 -0.00007 -0.00003 0.00014 0.00005 -0.00011 0.00012 -0.00004 -0.00029 0.00074 0.00089 0.00074 0.00089 0.00057 -0.00026 -0.00012 -0.00033 -0.00020 -0.00133 -0.00129 0.00005 0.00017 0.00034 0.00087 -0.00070 0.00074 -0.00010 -0.00020 -0.00024 -0.00022 -0.00032 -0.00036 0.00261 1.86989 3.24238 1.85530 1.85412 2.69472 3.38887 1.81683 1.83630 3.39854 2.00069 2.88222 1.83578 1.81672 1.81884 1.83059 2.63643 2.62172 2.66488 1.84777 1.85838 1.81748 2.75331 2.20316 1.76260 1.86209 2.73477 1.99894 1.94437 2.02210 1.78741 2.24154 1.86155 2.15393 1.67359 1.85835 1.86710 1.86354 1.89504 1.97743 1.92465 1.93223 2.71640 3.09149 3.11146 3.02562 -1.44565 0.85875 2.91090 -1.06789 2.05602 0.79703 2.68934 -1.50638 0.38593 1.66963 -0.25749 -1.43751 0.51841 -2.26031 -0.16015 -0.14120 -2.29356 -2.82323 -0.70097 1.38299 1.13381 -3.02711 -0.94315 -2.38938 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000009 0.002132 0.000700 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.033960e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 564.1722591860 19 19 19 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) -0.0181236654 0.000000 3.075622 0.000000 3.434969 0.981898 0.000000 4.126064 2.726467 1.791990 0.000000 5.036090 3.433750 2.483910 0.961435 0.000000 3.635375 0.981134 1.566399 3.152958 3.675637 0.000000 3.672142 2.946220 2.195352 0.971759 1.550907 3.313519 0.000000 0.989523 2.479681 2.905303 3.740257 4.584629 2.844410 3.275945 0.000000 1.723513 1.425377 1.946640 3.131992 3.974764 1.917690 2.919312 1.058969 0.000000 4.593956 2.727497 3.104527 4.193802 4.463858 1.798884 4.118224 3.627145 3.097018 0.000000 4.144884 2.962731 3.300151 4.169707 4.497483 2.220321 3.869981 3.155401 2.890033 0.971480 0.000000 5.211089 3.462128 3.961867 5.144649 5.399767 2.513230 5.075659 4.255062 3.796604 0.961363 1.550307 0.000000 1.715754 4.695625 4.934811 5.288287 6.193793 5.332023 4.760938 2.648563 3.414844 6.275001 5.747260 6.876807 0.000000 2.384856 5.091882 5.183136 5.302294 6.191607 5.825542 4.816214 3.316978 3.941027 6.896786 6.401119 7.568766 0.962494 0.000000 2.055002 5.065536 5.266904 5.470261 6.313459 5.584478 4.798693 2.772235 3.701070 6.282707 5.630516 6.874363 0.968713 1.547150 0.000000 2.099189 3.367789 3.492793 3.736609 4.402560 3.493838 2.967885 1.525080 2.203646 3.707579 2.945677 4.388746 3.219869 3.798470 2.882197 0.000000 3.197654 3.535817 3.753165 4.176512 4.656348 3.262294 3.501401 2.348400 2.710290 2.790825 1.866834 3.346738 4.492904 5.151139 4.140020 1.395197 0.000000 2.443680 4.617224 4.788438 4.924886 5.598912 4.798186 4.088155 2.339279 3.299586 4.935341 4.100204 5.499660 2.821038 3.446315 2.122800 1.387356 2.324356 0.000000 2.762521 3.482731 3.203106 2.767898 3.348487 3.743579 1.847384 2.384423 2.670945 4.159912 3.527204 5.006334 3.679437 3.932401 3.410680 1.410275 2.301856 2.301564 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.4009,.3788,-1.1757;-1.6218,.9131,-1.3678;-1.7875,1.5308,-.6227;-1.5462,2.306,.9748;-2.2217,2.4501,1.6436;-2.2271,.154,-1.2266;-.8842,1.7144,1.3697;.5868,-.1183,-.9127;-.3224,.3661,-1.1579;-2.7812,-1.4089,-.5292;-1.9949,-1.7119,-.0457;-3.1366,-2.1765,-.986;3.0658,.7903,-1.1224;3.3891,1.6553,-.851;3.2975,.1748,-.4111;.6946,-.6484,.5132;-.2624,-1.6548,.6471;1.9954,-1.103,.6742;.4212,.4077,1.4071; 1.2768522 0.7791551 0.6799143 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= 258 RedAO= T EigKep= 2.47D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.068289787552 -707.068289788 1 7.049453218627e+02 -2.806831903571e+03 8.306641563999e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. 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= 33411 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.74D+01 9.04D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 1.91D+00 1.95D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 2.07D-02 1.52D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 8.73D-05 9.68D-04. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.50D-07 4.23D-05. 37 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.19D-10 1.11D-06. 4 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 9.25D-14 3.61D-08. 2 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 8.47D-17 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 328 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.936 1.297 56.184 0.186 0.749 51.134 71.043 0.774 67.016 0.889 0.662 61.966 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2218.100S Fri Apr 21 22:40:30 2023 -24.65666 -24.65509 -24.65234 -19.17926 -19.16824 -19.14783 -19.14736 -19.14337 -6.87765 -1.21354 -1.17183 -1.16833 -1.07989 -1.05604 -1.04314 -1.03682 -1.02495 -0.61079 -0.60006 -0.57607 -0.57015 -0.56625 -0.55225 -0.53329 -0.51494 -0.50744 -0.45347 -0.43917 -0.43235 -0.42688 -0.42088 -0.41455 -0.40715 -0.40092 -0.38962 -0.38064 -0.37616 -0.35881 -0.34945 -0.34197 -0.33585 -0.01839 -0.00037 0.01818 0.04106 0.05663 0.07410 0.07927 0.09297 0.11352 0.11710 0.12530 0.13351 0.14068 0.14766 0.15661 0.15965 0.16234 0.17244 0.17562 0.18473 0.19430 0.20129 0.20431 0.22070 0.23451 0.23905 0.24335 0.25479 0.25877 0.26753 0.27341 0.28303 0.28962 0.29777 0.30098 0.31434 0.31719 0.33044 0.34150 0.34867 0.35448 0.37127 0.37629 0.39712 0.40187 0.42432 0.44710 0.45902 0.48128 0.48443 0.49982 0.50758 0.51269 0.52023 0.53921 0.55004 0.56212 0.56767 0.59050 0.62136 0.63367 0.64568 0.67538 0.74717 0.88868 0.91705 0.93572 0.94481 0.96514 0.97875 0.98845 0.99228 1.00931 1.01298 1.01816 1.03787 1.06314 1.07907 1.08152 1.09410 1.15035 1.21425 1.21805 1.24410 1.25519 1.27033 1.28487 1.30869 1.32075 1.32727 1.33369 1.35080 1.36305 1.36848 1.37910 1.38790 1.40347 1.41154 1.42620 1.44174 1.45113 1.45792 1.46894 1.48659 1.52840 1.55359 1.56789 1.58778 1.59928 1.60190 1.66706 1.68824 1.71973 1.73093 1.74726 1.79897 1.90406 1.93748 1.96093 1.97440 1.99849 2.02665 2.05308 2.06418 2.09163 2.19484 2.20843 2.22750 2.25230 2.26225 2.27226 2.35245 2.38786 2.41965 2.45197 2.46975 2.48081 2.59585 2.65074 2.65983 2.70479 2.74324 2.78449 2.86904 3.06837 3.07274 3.09606 3.10322 3.13208 3.15006 3.18985 3.19576 3.20762 3.26073 3.28773 3.29349 3.30251 3.32197 3.42647 3.59581 3.66007 3.69059 3.69792 3.76962 3.77632 3.79461 3.80289 3.81098 3.82985 3.83714 3.85063 3.86710 3.87865 3.88775 3.89734 3.91452 3.96175 3.97319 4.07417 4.24177 4.25639 4.37133 4.63952 4.65872 4.94821 4.95920 4.96485 4.99160 5.05978 5.31750 5.33931 5.35663 5.37231 5.44996 5.58984 5.61167 5.63572 5.64649 5.77812 6.29634 6.31901 6.36313 6.37408 6.43281 6.44054 6.44597 6.64218 6.65529 14.53330 49.83738 49.85369 49.86738 49.89880 49.94384 66.82022 66.83508 66.83903 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.492842 -0.711604 0.393803 -0.585302 0.278713 0.376049 0.282377 -0.901705 0.589371 -0.600912 0.297377 0.286846 -0.560823 0.279714 0.287766 0.950504 -0.385642 -0.374812 -0.394563 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F 0.058248 -0.024212 0.180508 -0.016689 0.006657 0.950504 -0.385642 -0.374812 -0.394563 0.00000 -2.23681516e-01 5.46213401e-01 -5.36234217e-02 6.39357953e+01 1.29665279e+00 5.61837981e+01 1.86192262e-01 7.49201110e-01 5.11338134e+01 -0.0003 0.0005 0.0008 1.5276 2.5494 3.7126 22.2014 39.5654 45.4112 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1949 39.5652 45.4102 79.1896 89.4590 124.3091 159.2482 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AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.7536,.1346,.6658;-.5232,2.202,.7056;-1.2084,1.7694,1.2601;-2.1378,.4307,2.0052;-3.0949,.3393,2.0123;-.9611,2.4118,-.1469;-1.7882,-.3325,1.5156;1.0401,.3985,.033;.4237,1.1905,.371;-1.5865,2.0965,-1.8039;-1.2404,1.2085,-1.9918;-1.4582,2.6169,-2.602;2.9342,-.911,1.3416;2.8825,-1.2596,2.2372;2.76,-1.6553,.7465;.3117,-.82,-.5243;-.3541,-.4043,-1.6778;1.2763,-1.7874,-.7659;-.6148,-1.2693,.4393; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.7536,.1346,.6658;-.5232,2.202,.7056;-1.2084,1.7694,1.2601;-2.1378,.4307,2.0052;-3.0949,.3393,2.0123;-.9611,2.4118,-.1469;-1.7882,-.3325,1.5156;1.0401,.3985,.033;.4237,1.1905,.371;-1.5865,2.0965,-1.8039;-1.2404,1.2085,-1.9918;-1.4582,2.6169,-2.602;2.9342,-.911,1.3416;2.8825,-1.2596,2.2372;2.76,-1.6553,.7465;.3117,-.82,-.5243;-.3541,-.4043,-1.6778;1.2763,-1.7874,-.7659;-.6148,-1.2693,.4393; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF2 #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 5H2O-BF3/ CONF29 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 564.1722591860 19 19 19 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) -0.0181236654 0.000000 3.075622 0.000000 3.434969 0.981898 0.000000 4.126064 2.726467 1.791990 0.000000 5.036090 3.433750 2.483910 0.961435 0.000000 3.635375 0.981134 1.566399 3.152958 3.675637 0.000000 3.672142 2.946220 2.195352 0.971759 1.550907 3.313519 0.000000 0.989523 2.479681 2.905303 3.740257 4.584629 2.844410 3.275945 0.000000 1.723513 1.425377 1.946640 3.131992 3.974764 1.917690 2.919312 1.058969 0.000000 4.593956 2.727497 3.104527 4.193802 4.463858 1.798884 4.118224 3.627145 3.097018 0.000000 4.144884 2.962731 3.300151 4.169707 4.497483 2.220321 3.869981 3.155401 2.890033 0.971480 0.000000 5.211089 3.462128 3.961867 5.144649 5.399767 2.513230 5.075659 4.255062 3.796604 0.961363 1.550307 0.000000 1.715754 4.695625 4.934811 5.288287 6.193793 5.332023 4.760938 2.648563 3.414844 6.275001 5.747260 6.876807 0.000000 2.384856 5.091882 5.183136 5.302294 6.191607 5.825542 4.816214 3.316978 3.941027 6.896786 6.401119 7.568766 0.962494 0.000000 2.055002 5.065536 5.266904 5.470261 6.313459 5.584478 4.798693 2.772235 3.701070 6.282707 5.630516 6.874363 0.968713 1.547150 0.000000 2.099189 3.367789 3.492793 3.736609 4.402560 3.493838 2.967885 1.525080 2.203646 3.707579 2.945677 4.388746 3.219869 3.798470 2.882197 0.000000 3.197654 3.535817 3.753165 4.176512 4.656348 3.262294 3.501401 2.348400 2.710290 2.790825 1.866834 3.346738 4.492904 5.151139 4.140020 1.395197 0.000000 2.443680 4.617224 4.788438 4.924886 5.598912 4.798186 4.088155 2.339279 3.299586 4.935341 4.100204 5.499660 2.821038 3.446315 2.122800 1.387356 2.324356 0.000000 2.762521 3.482731 3.203106 2.767898 3.348487 3.743579 1.847384 2.384423 2.670945 4.159912 3.527204 5.006334 3.679437 3.932401 3.410680 1.410275 2.301856 2.301564 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.4009,.3788,-1.1757;-1.6218,.9131,-1.3678;-1.7875,1.5308,-.6227;-1.5462,2.306,.9748;-2.2217,2.4501,1.6436;-2.2271,.154,-1.2266;-.8842,1.7144,1.3697;.5868,-.1183,-.9127;-.3224,.3661,-1.1579;-2.7812,-1.4089,-.5292;-1.9949,-1.7119,-.0457;-3.1366,-2.1765,-.986;3.0658,.7903,-1.1224;3.3891,1.6553,-.851;3.2975,.1748,-.4111;.6946,-.6484,.5132;-.2624,-1.6548,.6471;1.9954,-1.103,.6742;.4212,.4077,1.4071; 1.2768522 0.7791551 0.6799143 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= 258 RedAO= T EigKep= 2.47D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.068289787561 -707.068289788 1 7.049453179832e+02 -2.806831899918e+03 8.306641566264e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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. PT33.300S Fri Apr 21 22:40:34 2023 -24.65666 -24.65509 -24.65234 -19.17926 -19.16824 -19.14783 -19.14736 -19.14337 -6.87765 -1.21354 -1.17183 -1.16833 -1.07989 -1.05604 -1.04314 -1.03682 -1.02495 -0.61079 -0.60007 -0.57607 -0.57015 -0.56625 -0.55225 -0.53329 -0.51494 -0.50744 -0.45347 -0.43917 -0.43235 -0.42688 -0.42088 -0.41455 -0.40715 -0.40091 -0.38962 -0.38064 -0.37616 -0.35881 -0.34945 -0.34197 -0.33585 -0.01839 -0.00037 0.01818 0.04106 0.05663 0.07410 0.07927 0.09297 0.11352 0.11710 0.12530 0.13351 0.14068 0.14766 0.15661 0.15965 0.16234 0.17244 0.17562 0.18473 0.19430 0.20129 0.20431 0.22070 0.23451 0.23905 0.24335 0.25479 0.25877 0.26753 0.27341 0.28303 0.28962 0.29777 0.30098 0.31434 0.31719 0.33044 0.34150 0.34867 0.35448 0.37127 0.37629 0.39712 0.40187 0.42432 0.44710 0.45902 0.48128 0.48443 0.49982 0.50758 0.51269 0.52023 0.53921 0.55004 0.56212 0.56767 0.59050 0.62136 0.63367 0.64568 0.67538 0.74717 0.88868 0.91705 0.93572 0.94481 0.96514 0.97875 0.98845 0.99228 1.00931 1.01298 1.01816 1.03787 1.06314 1.07907 1.08152 1.09410 1.15035 1.21425 1.21805 1.24410 1.25519 1.27033 1.28487 1.30869 1.32075 1.32727 1.33369 1.35080 1.36305 1.36848 1.37910 1.38790 1.40347 1.41154 1.42620 1.44174 1.45113 1.45792 1.46894 1.48659 1.52840 1.55359 1.56789 1.58778 1.59928 1.60190 1.66706 1.68824 1.71973 1.73093 1.74726 1.79897 1.90406 1.93748 1.96093 1.97440 1.99849 2.02665 2.05308 2.06418 2.09163 2.19484 2.20843 2.22750 2.25230 2.26225 2.27226 2.35245 2.38786 2.41965 2.45197 2.46975 2.48081 2.59585 2.65074 2.65983 2.70479 2.74324 2.78449 2.86904 3.06837 3.07274 3.09606 3.10322 3.13208 3.15006 3.18985 3.19576 3.20762 3.26073 3.28773 3.29349 3.30251 3.32197 3.42647 3.59581 3.66007 3.69059 3.69792 3.76962 3.77632 3.79461 3.80289 3.81098 3.82985 3.83714 3.85063 3.86710 3.87865 3.88775 3.89734 3.91452 3.96175 3.97319 4.07417 4.24177 4.25639 4.37133 4.63952 4.65872 4.94821 4.95920 4.96485 4.99160 5.05978 5.31750 5.33931 5.35663 5.37231 5.44996 5.58984 5.61167 5.63572 5.64649 5.77812 6.29634 6.31901 6.36313 6.37408 6.43281 6.44054 6.44597 6.64218 6.65529 14.53330 49.83738 49.85369 49.86738 49.89880 49.94384 66.82022 66.83508 66.83903 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.492842 -0.711604 0.393803 -0.585302 0.278713 0.376049 0.282377 -0.901705 0.589371 -0.600912 0.297377 0.286846 -0.560823 0.279714 0.287766 0.950503 -0.385641 -0.374812 -0.394563 -0.00000 -0.5685 1.3883 -0.1363 1.5064 -42.6654 -50.9219 -56.7683 9.5091 -1.9660 6.6488 7.4531 -0.8034 -6.6498 9.5091 -1.9660 6.6488 17.0538 -13.7050 18.3418 -10.2874 14.5093 7.3000 -15.6950 1.4937 -2.0980 -20.0140 -972.1537 -546.1057 -363.3471 81.9905 35.5978 71.1551 24.3702 -9.1258 28.9698 -169.0161 -250.1666 -132.0965 53.0855 -13.3670 -5.0267 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-164 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF29 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0682898 RMSD=2.608e-09 Dipole=-0.2200092,0.221196,0.5039112 Quadrupole=2.0106359,-3.5092341,1.4985982,-3.3221436,3.0102822,-8.6548395 PG=C01 [X(B1F3H10O5)] 0 1.7535671306 0.1345930955 0.6658199253 0 -0.5231894182 2.2020184686 0.7056206578 0 -1.2083828494 1.7694171072 1.2601386107 0 -2.1378157942 0.4306519049 2.0051829211 0 -3.0948734762 0.3392909457 2.0122686485 0 -0.9611354834 2.4118315854 -0.1469078418 0 -1.7882294231 -0.332507512 1.5155989482 0 1.0400843569 0.3985229156 0.03301668 0 0.4236897904 1.1905212801 0.3709678649 0 -1.5864766082 2.0965266366 -1.8038671696 0 -1.2403897839 1.208457024 -1.9918290161 0 -1.4581533815 2.6169248882 -2.6019505637 0 2.9342300877 -0.9109711766 1.3415740148 0 2.8824972397 -1.2595946395 2.2372188726 0 2.7599897709 -1.6552756559 0.7465474901 0 0.3116708403 -0.8199555479 -0.5242916036 0 -0.3540539611 -0.4042619355 -1.6778007113 0 1.276277705 -1.7873888444 -0.7658756471 0 -0.6148261527 -1.2693073589 0.4393278474 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.7536,.1346,.6658;-.5232,2.202,.7056;-1.2084,1.7694,1.2601;-2.1378,.4307,2.0052;-3.0949,.3393,2.0123;-.9611,2.4118,-.1469;-1.7882,-.3325,1.5156;1.0401,.3985,.033;.4237,1.1905,.371;-1.5865,2.0965,-1.8039;-1.2404,1.2085,-1.9918;-1.4582,2.6169,-2.602;2.9342,-.911,1.3416;2.8825,-1.2596,2.2372;2.76,-1.6553,.7465;.3117,-.82,-.5243;-.3541,-.4043,-1.6778;1.2763,-1.7874,-.7659;-.6148,-1.2693,.4393; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF2 #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 5H2O-BF3/ CONF29 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 564.1722591860 19 19 19 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) -0.0181236654 0.000000 3.075622 0.000000 3.434969 0.981898 0.000000 4.126064 2.726467 1.791990 0.000000 5.036090 3.433750 2.483910 0.961435 0.000000 3.635375 0.981134 1.566399 3.152958 3.675637 0.000000 3.672142 2.946220 2.195352 0.971759 1.550907 3.313519 0.000000 0.989523 2.479681 2.905303 3.740257 4.584629 2.844410 3.275945 0.000000 1.723513 1.425377 1.946640 3.131992 3.974764 1.917690 2.919312 1.058969 0.000000 4.593956 2.727497 3.104527 4.193802 4.463858 1.798884 4.118224 3.627145 3.097018 0.000000 4.144884 2.962731 3.300151 4.169707 4.497483 2.220321 3.869981 3.155401 2.890033 0.971480 0.000000 5.211089 3.462128 3.961867 5.144649 5.399767 2.513230 5.075659 4.255062 3.796604 0.961363 1.550307 0.000000 1.715754 4.695625 4.934811 5.288287 6.193793 5.332023 4.760938 2.648563 3.414844 6.275001 5.747260 6.876807 0.000000 2.384856 5.091882 5.183136 5.302294 6.191607 5.825542 4.816214 3.316978 3.941027 6.896786 6.401119 7.568766 0.962494 0.000000 2.055002 5.065536 5.266904 5.470261 6.313459 5.584478 4.798693 2.772235 3.701070 6.282707 5.630516 6.874363 0.968713 1.547150 0.000000 2.099189 3.367789 3.492793 3.736609 4.402560 3.493838 2.967885 1.525080 2.203646 3.707579 2.945677 4.388746 3.219869 3.798470 2.882197 0.000000 3.197654 3.535817 3.753165 4.176512 4.656348 3.262294 3.501401 2.348400 2.710290 2.790825 1.866834 3.346738 4.492904 5.151139 4.140020 1.395197 0.000000 2.443680 4.617224 4.788438 4.924886 5.598912 4.798186 4.088155 2.339279 3.299586 4.935341 4.100204 5.499660 2.821038 3.446315 2.122800 1.387356 2.324356 0.000000 2.762521 3.482731 3.203106 2.767898 3.348487 3.743579 1.847384 2.384423 2.670945 4.159912 3.527204 5.006334 3.679437 3.932401 3.410680 1.410275 2.301856 2.301564 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.4009,.3788,-1.1757;-1.6218,.9131,-1.3678;-1.7875,1.5308,-.6227;-1.5462,2.306,.9748;-2.2217,2.4501,1.6436;-2.2271,.154,-1.2266;-.8842,1.7144,1.3697;.5868,-.1183,-.9127;-.3224,.3661,-1.1579;-2.7812,-1.4089,-.5292;-1.9949,-1.7119,-.0457;-3.1366,-2.1765,-.986;3.0658,.7903,-1.1224;3.3891,1.6553,-.851;3.2975,.1748,-.4111;.6946,-.6484,.5132;-.2624,-1.6548,.6471;1.9954,-1.103,.6742;.4212,.4077,1.4071; 1.2768522 0.7791551 0.6799143 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= 258 RedAO= T EigKep= 2.47D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.068289787560 -707.068289788 1 7.049453179832e+02 -2.806831899918e+03 8.306641566264e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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 7.8165 158.62 0.0367 0.000 40 42 -0.13995 40 44 0.13550 41 42 0.60906 41 43 0.24473 41 44 -0.12474 -706.781039056 2 Singlet-A 7.9618 155.72 0.0502 0.000 40 42 0.52201 40 43 0.38070 41 42 0.10423 41 43 0.12921 41 44 0.16229 3 Singlet-A 8.0852 153.35 0.0905 0.000 38 42 0.53678 38 43 -0.21719 39 42 0.33795 41 43 -0.10524 4 Singlet-A 8.1906 151.37 0.0135 0.000 38 42 -0.35610 39 42 0.47096 39 43 0.20025 40 44 -0.14863 41 42 0.19221 41 43 -0.14623 5 Singlet-A 8.4087 147.45 0.0094 0.000 39 42 0.28438 40 44 0.10032 41 42 -0.25370 41 43 0.56894 6 Singlet-A 8.4912 146.01 0.0073 0.000 39 42 0.11018 40 42 -0.44278 40 43 0.45522 41 44 0.23470 7 Singlet-A 8.6769 142.89 0.0063 0.000 37 42 0.19335 38 42 0.11576 39 42 -0.22369 39 43 0.51526 40 44 -0.23934 41 43 0.15061 41 44 0.17830 8 Singlet-A 8.8543 140.03 0.0125 0.000 37 42 0.47975 38 42 0.11108 38 43 0.15216 40 43 0.20392 41 43 -0.10686 41 44 -0.39187 9 Singlet-A 8.8785 139.65 0.0101 0.000 37 42 0.38612 38 43 0.14174 39 43 -0.26652 40 43 -0.24450 41 44 0.41928 10 Singlet-A 9.0027 137.72 0.0002 0.000 39 43 0.31438 40 43 -0.11360 40 44 0.57986 41 43 -0.15646 11 Singlet-A 9.0158 137.52 0.0014 0.000 36 42 0.63609 37 42 0.17107 38 42 -0.10000 38 43 -0.20958 12 Singlet-A 9.1303 135.79 0.0020 0.000 36 42 0.27384 37 42 -0.19219 38 42 0.18018 38 43 0.58161 13 Singlet-A 9.2151 134.55 0.0032 0.000 35 42 0.13701 39 44 0.66008 40 43 0.12430 41 44 0.10515 14 Singlet-A 9.3111 133.16 0.0084 0.000 35 42 0.65518 39 44 -0.14103 15 Singlet-A 9.4862 130.70 0.0037 0.000 35 42 0.10505 37 43 0.67852 16 Singlet-A 9.5729 129.52 0.0095 0.000 34 42 0.43706 36 43 0.51402 17 Singlet-A 9.6147 128.95 0.0031 0.000 34 42 -0.27795 36 43 0.26818 41 45 0.54254 41 46 0.10733 18 Singlet-A 9.6213 128.86 0.0074 0.000 34 42 0.37023 35 43 -0.13022 36 43 -0.34196 38 44 0.11928 41 45 0.40056 19 Singlet-A 9.6619 128.32 0.0011 0.000 33 42 0.23417 34 42 -0.16909 35 43 -0.16493 36 43 0.11816 37 44 0.11118 38 44 0.58082 20 Singlet-A 9.7019 127.79 0.0371 0.000 33 42 0.42792 34 42 -0.12569 35 43 -0.38378 38 44 -0.33063 PT2081.199S Fri Apr 21 22:44:55 2023 -24.65666 -24.65509 -24.65234 -19.17926 -19.16824 -19.14783 -19.14736 -19.14337 -6.87765 -1.21354 -1.17183 -1.16833 -1.07989 -1.05604 -1.04314 -1.03682 -1.02495 -0.61079 -0.60007 -0.57607 -0.57015 -0.56625 -0.55225 -0.53329 -0.51494 -0.50744 -0.45347 -0.43917 -0.43235 -0.42688 -0.42088 -0.41455 -0.40715 -0.40091 -0.38962 -0.38064 -0.37616 -0.35881 -0.34945 -0.34197 -0.33585 -0.01839 -0.00037 0.01818 0.04106 0.05663 0.07410 0.07927 0.09297 0.11352 0.11710 0.12530 0.13351 0.14068 0.14766 0.15661 0.15965 0.16234 0.17244 0.17562 0.18473 0.19430 0.20129 0.20431 0.22070 0.23451 0.23905 0.24335 0.25479 0.25877 0.26753 0.27341 0.28303 0.28962 0.29777 0.30098 0.31434 0.31719 0.33044 0.34150 0.34867 0.35448 0.37127 0.37629 0.39712 0.40187 0.42432 0.44710 0.45902 0.48128 0.48443 0.49982 0.50758 0.51269 0.52023 0.53921 0.55004 0.56212 0.56767 0.59050 0.62136 0.63367 0.64568 0.67538 0.74717 0.88868 0.91705 0.93572 0.94481 0.96514 0.97875 0.98845 0.99228 1.00931 1.01298 1.01816 1.03787 1.06314 1.07907 1.08152 1.09410 1.15035 1.21425 1.21805 1.24410 1.25519 1.27033 1.28487 1.30869 1.32075 1.32727 1.33369 1.35080 1.36305 1.36848 1.37910 1.38790 1.40347 1.41154 1.42620 1.44174 1.45113 1.45792 1.46894 1.48659 1.52840 1.55359 1.56789 1.58778 1.59928 1.60190 1.66706 1.68824 1.71973 1.73093 1.74726 1.79897 1.90406 1.93748 1.96093 1.97440 1.99849 2.02665 2.05308 2.06418 2.09163 2.19484 2.20843 2.22750 2.25230 2.26225 2.27226 2.35245 2.38786 2.41965 2.45197 2.46975 2.48081 2.59585 2.65074 2.65983 2.70479 2.74324 2.78449 2.86904 3.06837 3.07274 3.09606 3.10322 3.13208 3.15006 3.18985 3.19576 3.20762 3.26073 3.28773 3.29349 3.30251 3.32197 3.42647 3.59581 3.66007 3.69059 3.69792 3.76962 3.77632 3.79461 3.80289 3.81098 3.82985 3.83714 3.85063 3.86710 3.87865 3.88775 3.89734 3.91452 3.96175 3.97319 4.07417 4.24177 4.25639 4.37133 4.63952 4.65872 4.94821 4.95920 4.96485 4.99160 5.05978 5.31750 5.33931 5.35663 5.37231 5.44996 5.58984 5.61167 5.63572 5.64649 5.77812 6.29634 6.31901 6.36313 6.37408 6.43281 6.44054 6.44597 6.64218 6.65529 14.53330 49.83738 49.85369 49.86738 49.89880 49.94384 66.82022 66.83508 66.83903 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.492842 -0.711604 0.393803 -0.585302 0.278713 0.376049 0.282377 -0.901705 0.589371 -0.600912 0.297377 0.286846 -0.560823 0.279714 0.287766 0.950503 -0.385641 -0.374812 -0.394563 -0.00000 -0.5685 1.3883 -0.1363 1.5064 -42.6654 -50.9219 -56.7683 9.5091 -1.9660 6.6488 7.4531 -0.8034 -6.6498 9.5091 -1.9660 6.6488 17.0538 -13.7050 18.3418 -10.2874 14.5093 7.3000 -15.6950 1.4937 -2.0980 -20.0140 -972.1537 -546.1057 -363.3471 81.9905 35.5978 71.1551 24.3702 -9.1258 28.9698 -169.0161 -250.1666 -132.0965 53.0855 -13.3670 -5.0267 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-164 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/CONF29 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0682898 RMSD=2.608e-09 PG=C01 [X(B1F3H10O5)] 0 1.7535671306 0.1345930955 0.6658199253 0 -0.5231894182 2.2020184686 0.7056206578 0 -1.2083828494 1.7694171072 1.2601386107 0 -2.1378157942 0.4306519049 2.0051829211 0 -3.0948734762 0.3392909457 2.0122686485 0 -0.9611354834 2.4118315854 -0.1469078418 0 -1.7882294231 -0.332507512 1.5155989482 0 1.0400843569 0.3985229156 0.03301668 0 0.4236897904 1.1905212801 0.3709678649 0 -1.5864766082 2.0965266366 -1.8038671696 0 -1.2403897839 1.208457024 -1.9918290161 0 -1.4581533815 2.6169248882 -2.6019505637 0 2.9342300877 -0.9109711766 1.3415740148 0 2.8824972397 -1.2595946395 2.2372188726 0 2.7599897709 -1.6552756559 0.7465474901 0 0.3116708403 -0.8199555479 -0.5242916036 0 -0.3540539611 -0.4042619355 -1.6778007113 0 1.276277705 -1.7873888444 -0.7658756471 0 -0.6148261527 -1.2693073589 0.4393278474 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.7536,.1346,.6658;-.5232,2.202,.7056;-1.2084,1.7694,1.2601;-2.1378,.4307,2.0052;-3.0949,.3393,2.0123;-.9611,2.4118,-.1469;-1.7882,-.3325,1.5156;1.0401,.3985,.033;.4237,1.1905,.371;-1.5865,2.0965,-1.8039;-1.2404,1.2085,-1.9918;-1.4582,2.6169,-2.602;2.9342,-.911,1.3416;2.8825,-1.2596,2.2372;2.76,-1.6553,.7465;.3117,-.82,-.5243;-.3541,-.4043,-1.6778;1.2763,-1.7874,-.7659;-.6148,-1.2693,.4393; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF2 #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 5H2O-BF3/ CONF29 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 495 A 441 A 441 632 495 41 41 564.1722591860 19 19 19 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) -0.0181236654 0.000000 3.075622 0.000000 3.434969 0.981898 0.000000 4.126064 2.726467 1.791990 0.000000 5.036090 3.433750 2.483910 0.961435 0.000000 3.635375 0.981134 1.566399 3.152958 3.675637 0.000000 3.672142 2.946220 2.195352 0.971759 1.550907 3.313519 0.000000 0.989523 2.479681 2.905303 3.740257 4.584629 2.844410 3.275945 0.000000 1.723513 1.425377 1.946640 3.131992 3.974764 1.917690 2.919312 1.058969 0.000000 4.593956 2.727497 3.104527 4.193802 4.463858 1.798884 4.118224 3.627145 3.097018 0.000000 4.144884 2.962731 3.300151 4.169707 4.497483 2.220321 3.869981 3.155401 2.890033 0.971480 0.000000 5.211089 3.462128 3.961867 5.144649 5.399767 2.513230 5.075659 4.255062 3.796604 0.961363 1.550307 0.000000 1.715754 4.695625 4.934811 5.288287 6.193793 5.332023 4.760938 2.648563 3.414844 6.275001 5.747260 6.876807 0.000000 2.384856 5.091882 5.183136 5.302294 6.191607 5.825542 4.816214 3.316978 3.941027 6.896786 6.401119 7.568766 0.962494 0.000000 2.055002 5.065536 5.266904 5.470261 6.313459 5.584478 4.798693 2.772235 3.701070 6.282707 5.630516 6.874363 0.968713 1.547150 0.000000 2.099189 3.367789 3.492793 3.736609 4.402560 3.493838 2.967885 1.525080 2.203646 3.707579 2.945677 4.388746 3.219869 3.798470 2.882197 0.000000 3.197654 3.535817 3.753165 4.176512 4.656348 3.262294 3.501401 2.348400 2.710290 2.790825 1.866834 3.346738 4.492904 5.151139 4.140020 1.395197 0.000000 2.443680 4.617224 4.788438 4.924886 5.598912 4.798186 4.088155 2.339279 3.299586 4.935341 4.100204 5.499660 2.821038 3.446315 2.122800 1.387356 2.324356 0.000000 2.762521 3.482731 3.203106 2.767898 3.348487 3.743579 1.847384 2.384423 2.670945 4.159912 3.527204 5.006334 3.679437 3.932401 3.410680 1.410275 2.301856 2.301564 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.4009,.3788,-1.1757;-1.6218,.9131,-1.3678;-1.7875,1.5308,-.6227;-1.5462,2.306,.9748;-2.2217,2.4501,1.6436;-2.2271,.154,-1.2266;-.8842,1.7144,1.3697;.5868,-.1183,-.9127;-.3224,.3661,-1.1579;-2.7812,-1.4089,-.5292;-1.9949,-1.7119,-.0457;-3.1366,-2.1765,-.986;3.0658,.7903,-1.1224;3.3891,1.6553,-.851;3.2975,.1748,-.4111;.6946,-.6484,.5132;-.2624,-1.6548,.6471;1.9954,-1.103,.6742;.4212,.4077,1.4071; 1.2768522 0.7791551 0.6799143 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= 441 RedAO= T EigKep= 5.59D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 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= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.072248312447 -707.107781228025 -0.035532915578 -707.107969157834 -0.000187929809 -707.108240556624 -0.000271398790 -707.108258346810 -0.000017790186 -707.108259495076 -0.000001148266 -707.108259578394 -0.000000083319 -707.108259589749 -0.000000011355 -707.108259589805 -0.000000000056 -707.108259589883 -0.000000000078 -707.108259590 10 7.048261071811e+02 -2.807009809738e+03 8.309213074461e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415078856 LenY= 1414833336 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. PT900.100S Fri Apr 21 22:46:48 2023 -24.65388 -24.65184 -24.64980 -19.17571 -19.16694 -19.14620 -19.14588 -19.14249 -6.86595 -1.20860 -1.16762 -1.16400 -1.07605 -1.05314 -1.04029 -1.03386 -1.02231 -0.60682 -0.59545 -0.57305 -0.56727 -0.56278 -0.54966 -0.52921 -0.51088 -0.50374 -0.45220 -0.43820 -0.43052 -0.42467 -0.41907 -0.41360 -0.40567 -0.39930 -0.38861 -0.37910 -0.37471 -0.35795 -0.34850 -0.34107 -0.33537 -0.01787 0.00001 0.01785 0.03983 0.05541 0.07356 0.07758 0.09196 0.11201 0.11364 0.12369 0.13242 0.13960 0.14689 0.15180 0.15936 0.15983 0.16918 0.17243 0.18236 0.19111 0.19660 0.20317 0.21100 0.22856 0.23230 0.23983 0.25036 0.25305 0.25741 0.26418 0.27578 0.28187 0.28524 0.29457 0.30411 0.31189 0.31485 0.32580 0.33666 0.34112 0.36391 0.37439 0.38144 0.39533 0.40789 0.41439 0.42619 0.42659 0.45495 0.46358 0.47329 0.47573 0.48216 0.49552 0.50765 0.51288 0.52647 0.53126 0.54041 0.54991 0.57835 0.59963 0.60802 0.61544 0.63675 0.64449 0.66062 0.66421 0.67487 0.69132 0.70595 0.71169 0.72944 0.76271 0.77567 0.78065 0.79025 0.80584 0.82075 0.83520 0.84093 0.84601 0.86849 0.87613 0.89976 0.91315 0.91965 0.92760 0.92930 0.94800 0.96026 0.97718 0.99663 1.00196 1.01183 1.02176 1.03094 1.04144 1.04596 1.05739 1.07423 1.08161 1.10038 1.12223 1.12841 1.13756 1.14690 1.15241 1.16997 1.17942 1.18840 1.19691 1.21567 1.22422 1.23655 1.25764 1.26247 1.27095 1.27351 1.29842 1.30135 1.31438 1.32218 1.32493 1.34698 1.35688 1.36291 1.38758 1.38773 1.40143 1.41162 1.41413 1.43745 1.44598 1.46777 1.48071 1.48856 1.50391 1.51769 1.53612 1.54036 1.55555 1.55880 1.57357 1.59169 1.61389 1.62098 1.63622 1.64314 1.66262 1.67589 1.71676 1.72015 1.75058 1.76793 1.78826 1.80183 1.83299 1.84852 1.88062 1.90909 1.95026 1.99924 2.04748 2.05638 2.07915 2.10594 2.14694 2.17514 2.18990 2.21865 2.28320 2.33880 2.36997 2.37806 2.52742 2.55466 2.57458 2.60837 2.67898 2.70304 2.71779 2.72937 2.74935 2.77576 2.78720 2.80319 2.84621 2.87435 2.88209 2.98952 3.01963 3.08355 3.10065 3.12340 3.14222 3.19978 3.23984 3.27077 3.28535 3.28855 3.31612 3.32768 3.33291 3.34574 3.36157 3.37934 3.41162 3.43145 3.44246 3.44797 3.45572 3.47838 3.49057 3.50585 3.52366 3.55687 3.62795 3.66269 3.66620 3.72552 3.72650 3.78550 3.84038 3.96611 3.99414 4.00695 4.02959 4.07561 4.08020 4.09135 4.12982 4.17798 4.22937 4.23679 4.27976 4.29981 4.31615 4.34748 4.43599 4.55426 4.61518 4.61741 4.62254 4.65574 4.66759 4.67472 4.69062 4.70061 4.70920 4.74018 4.74352 4.75878 4.77268 4.78718 4.79893 4.80773 4.83066 4.87033 4.89970 4.93197 4.94865 4.96155 4.99041 5.02201 5.02985 5.05706 5.07714 5.08090 5.08889 5.10477 5.12376 5.13098 5.15760 5.16613 5.18718 5.20409 5.22585 5.24432 5.25088 5.27831 5.30441 5.31588 5.32962 5.34072 5.37328 5.38131 5.41323 5.44123 5.44711 5.45074 5.47533 5.50101 5.51548 5.53395 5.55802 5.57522 5.60806 5.64170 5.65151 5.67867 5.71530 5.74912 5.75349 5.76313 5.77733 5.79195 5.80159 5.90234 6.08525 6.39884 6.43890 6.48104 6.52209 6.53930 6.58936 6.63987 6.64440 6.65496 6.65822 6.68180 6.70437 6.73466 6.74545 6.75851 6.76333 6.86517 6.89129 6.92410 6.93809 6.95105 6.98015 6.98568 6.99672 7.00454 7.02214 7.03465 7.06890 7.10995 7.15358 7.18072 7.22854 7.33491 7.35382 7.43314 7.45138 7.47485 7.64581 8.01099 8.03107 14.32798 14.33496 14.33910 14.36357 14.38496 14.38890 14.40302 14.41380 14.42499 14.43255 14.44628 14.45307 14.46413 14.47179 14.57464 14.64173 14.64793 14.65637 14.68222 14.79298 14.92464 15.03429 15.04024 15.06180 15.06799 16.01004 19.33893 19.34807 19.36372 19.36675 19.37719 19.39409 19.40356 19.41174 19.45163 19.45895 19.52154 19.57824 19.58646 19.62295 19.64605 49.96829 49.97948 49.98569 50.03821 50.10060 66.98156 67.07610 67.07767 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.468578 -0.752455 0.384075 -0.602961 0.237119 0.375557 0.352648 -1.031148 0.684164 -0.606976 0.356620 0.240651 -0.540811 0.230408 0.305796 1.343215 -0.448092 -0.470654 -0.525733 -0.00000 -0.5750 1.4418 -0.2956 1.5801 -42.4724 -50.5186 -56.0906 8.9866 -1.9886 6.1670 7.2215 -0.8248 -6.3967 8.9866 -1.9886 6.1670 14.9338 -11.9932 16.9401 -9.9996 14.1679 6.0395 -14.5744 1.4956 -2.1489 -19.5605 -970.3906 -541.4353 -359.8567 79.3810 32.8379 66.3804 22.7471 -9.1688 26.4786 -170.6086 -246.5937 -132.0979 51.1582 -12.8061 -4.7196 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-164 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF29 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1082596 RMSD=2.755e-09 Dipole=-0.1859685,0.2732176,0.5265281 Quadrupole=2.0208782,-3.4006194,1.3797412,-3.2284885,2.9321934,-8.1216751 PG=C01 [X(B1F3H10O5)] 0 1.7535671306 0.1345930955 0.6658199253 0 -0.5231894182 2.2020184686 0.7056206578 0 -1.2083828494 1.7694171072 1.2601386107 0 -2.1378157942 0.4306519049 2.0051829211 0 -3.0948734762 0.3392909457 2.0122686485 0 -0.9611354834 2.4118315854 -0.1469078418 0 -1.7882294231 -0.332507512 1.5155989482 0 1.0400843569 0.3985229156 0.03301668 0 0.4236897904 1.1905212801 0.3709678649 0 -1.5864766082 2.0965266366 -1.8038671696 0 -1.2403897839 1.208457024 -1.9918290161 0 -1.4581533815 2.6169248882 -2.6019505637 0 2.9342300877 -0.9109711766 1.3415740148 0 2.8824972397 -1.2595946395 2.2372188726 0 2.7599897709 -1.6552756559 0.7465474901 0 0.3116708403 -0.8199555479 -0.5242916036 0 -0.3540539611 -0.4042619355 -1.6778007113 0 1.276277705 -1.7873888444 -0.7658756471 0 -0.6148261527 -1.2693073589 0.4393278474