Gaussian 16 GINC-CIBELES2-043 LAMSABHI Optimization 5H2O-BF3/ CONF3 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:-1.0611,.9632,-.9024;1.2784,1.7528,.9103;1.7843,2.5502,.7391;-1.6585,1.018,2.0422;-.8408,1.5254,2.0799;1.9331,1.032,1.0875;-1.36,.1106,1.9144;-.1097,.5916,-.9658;.4595,1.1163,-.3273;-2.4398,1.4823,-.5142;-3.1121,.8621,-.8086;-2.3746,1.3885,.4633;2.8712,-.3778,1.1002;2.4635,-.9891,1.7196;2.687,-.7711,.2375;-.0416,-.9372,-.7322;1.2022,-1.3432,-1.1797;-.1514,-1.1769,.6443;-1.0871,-1.4807,-1.4181; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070913/Gau-4608.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070913/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF3/op #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/ CONF3 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 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 12 13 9 16 11 12 14 15 17 18 19 1.0234 1.5235 0.9598 0.9898 1.6148 0.9631 0.9637 1.7729 1.6935 1.0035 1.548 0.9609 0.9841 0.961 0.9658 1.3828 1.4016 1.3634 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 3 3 6 5 5 7 1 1 9 1 1 11 4 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 12 13 13 13 16 16 16 16 16 16 6 9 9 7 12 12 9 16 16 11 12 12 10 14 15 15 17 18 19 18 19 19 106.7506 117.2624 100.6941 103.7871 105.5258 101.7554 107.3364 112.9615 113.2928 109.5846 99.2506 106.8041 158.6258 107.4209 103.0967 103.636 106.298 108.2816 106.5029 109.7577 114.1981 111.4622 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 A23 A24 A25 A26 A27 A28 8 2 2 8 2 2 1 6 9 1 6 9 10 13 8 10 13 8 5 16 4 5 16 4 -1 -1 -1 -2 -2 -2 169.1573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.4028 171.8225 182.9736 176.4923 187.5311 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 3 9 9 5 9 9 16 16 5 7 1 1 1 9 9 9 1 11 2 2 2 2 2 2 2 2 4 8 8 8 8 4 4 8 8 8 8 8 8 10 10 8 8 8 8 13 13 13 13 7 10 10 10 10 12 12 16 16 16 16 16 16 12 12 1 16 1 16 14 15 14 15 12 11 12 11 12 10 10 17 18 19 17 18 19 4 4 -93.4197 144.8556 150.5168 28.7922 148.5287 -104.1914 -90.924 16.3559 -109.4255 -158.9968 -48.9159 -37.4006 72.6803 54.3911 -53.6953 164.9439 -77.1833 42.8015 -72.7297 45.1432 165.1279 1.8931 115.7184 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 404 267 572.9043206412 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= 1.51D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 24 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00289 0.00378 0.00681 0.00758 0.01909 0.02094 0.02406 0.02819 0.03132 0.03793 0.04190 0.04697 0.04897 0.05332 0.05783 0.06212 0.06575 0.07328 0.08071 0.09136 0.09578 0.10608 0.11734 0.12265 0.12986 0.13194 0.14877 0.15290 0.17384 0.21397 0.23632 0.25417 0.26016 0.28711 0.38431 0.39524 0.43744 0.47168 0.48718 0.50033 0.50517 0.52353 0.54749 0.55251 0.55521 0.55759 0.55831 0.58832 1.14894 2.15028 -2.10353884e-07 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 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 1.91758 2.97446 1.81927 1.87644 3.19680 1.83299 1.83151 3.35534 3.19558 1.88072 2.93706 1.81830 1.86480 1.81866 1.84017 2.64431 2.66453 2.57571 1.86859 2.10275 1.79276 1.80123 1.86532 1.75498 1.86513 1.96411 1.95027 2.08891 1.73948 1.88350 2.70975 2.09515 1.79173 1.84776 1.84069 1.87418 1.86317 1.90925 2.00137 1.96596 2.89410 2.89164 2.95730 3.12308 3.07265 3.29139 -1.64779 2.55474 2.53886 0.45821 2.13138 -2.16380 -1.96786 0.02015 -1.92516 -2.84530 -0.83702 -0.77780 1.23048 0.85403 -1.02072 3.12038 -1.12794 0.98444 -1.06424 0.97063 3.08301 0.11367 2.30693 -0.00001 0.00002 0.00001 0.00003 -0.00005 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00000 0.00004 -0.00000 0.00006 -0.00000 -0.00006 0.00005 0.00004 0.00001 -0.00006 -0.00001 0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00006 0.00002 0.00005 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00003 -0.00004 0.00002 0.00002 -0.00001 0.00007 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00000 -0.00003 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00011 0.00035 -0.00001 0.00002 -0.00033 -0.00005 0.00001 -0.00083 -0.00051 0.00005 -0.00027 -0.00000 0.00004 -0.00000 -0.00007 -0.00002 0.00033 -0.00017 0.00011 -0.00045 0.00021 0.00008 -0.00009 -0.00019 0.00004 0.00039 -0.00002 -0.00014 -0.00019 0.00010 0.00014 0.00053 0.00012 0.00001 -0.00004 -0.00009 0.00022 -0.00005 0.00009 -0.00013 -0.00022 -0.00007 -0.00005 -0.00002 -0.00008 -0.00021 0.00023 -0.00026 0.00013 -0.00036 0.00010 0.00042 -0.00031 0.00002 0.00014 -0.00065 -0.00074 -0.00055 -0.00064 -0.00109 -0.00108 0.00031 0.00020 0.00011 0.00062 0.00051 0.00042 0.00151 0.00129 0.00007 0.00005 0.00002 0.00005 -0.00041 0.00004 0.00003 0.00003 -0.00006 0.00007 0.00020 -0.00001 0.00007 -0.00001 0.00011 -0.00001 -0.00029 0.00015 -0.00010 -0.00009 -0.00005 -0.00006 0.00018 -0.00009 -0.00021 -0.00016 0.00020 -0.00005 -0.00012 -0.00004 0.00029 -0.00005 -0.00024 0.00004 0.00006 0.00005 -0.00017 0.00005 -0.00012 0.00012 -0.00022 0.00015 0.00030 -0.00001 0.00015 0.00033 -0.00016 -0.00003 0.00021 0.00034 0.00009 -0.00004 -0.00003 -0.00016 -0.00014 0.00007 -0.00013 0.00006 -0.00014 0.00005 0.00010 -0.00014 -0.00002 0.00006 -0.00037 -0.00025 -0.00017 0.00035 0.00021 -0.00005 0.00040 0.00001 0.00008 -0.00073 -0.00001 0.00004 -0.00080 -0.00057 0.00012 -0.00007 -0.00001 0.00010 -0.00001 0.00004 -0.00003 0.00004 -0.00001 0.00001 -0.00054 0.00016 0.00002 0.00008 -0.00028 -0.00017 0.00023 0.00018 -0.00019 -0.00031 0.00005 0.00044 0.00048 -0.00011 0.00005 0.00002 -0.00004 0.00004 0.00001 -0.00002 -0.00001 -0.00044 0.00008 0.00025 -0.00003 0.00007 0.00012 0.00007 -0.00029 0.00034 -0.00002 0.00018 0.00038 -0.00034 -0.00014 -0.00001 -0.00058 -0.00087 -0.00049 -0.00078 -0.00103 -0.00098 0.00018 0.00018 0.00017 0.00025 0.00025 0.00025 0.00186 0.00150 1.91753 2.97487 1.81928 1.87651 3.19606 1.83298 1.83155 3.35455 3.19501 1.88084 2.93699 1.81829 1.86490 1.81865 1.84021 2.64427 2.66456 2.57569 1.86860 2.10221 1.79292 1.80125 1.86540 1.75470 1.86496 1.96434 1.95046 2.08872 1.73917 1.88356 2.71018 2.09562 1.79161 1.84781 1.84071 1.87414 1.86321 1.90926 2.00135 1.96596 2.89367 2.89172 2.95755 3.12305 3.07272 3.29151 -1.64772 2.55445 2.53920 0.45819 2.13156 -2.16342 -1.96821 0.02000 -1.92517 -2.84588 -0.83788 -0.77829 1.22970 0.85300 -1.02170 3.12055 -1.12776 0.98461 -1.06398 0.97089 3.08326 0.11552 2.30844 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000026 0.001726 0.000524 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.050115e-07 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 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 12 13 9 16 11 12 14 15 17 18 19 1.0147 1.574 0.9627 0.993 1.6917 0.97 0.9692 1.7756 1.691 0.9952 1.5542 0.9622 0.9868 0.9624 0.9738 1.3993 1.41 1.363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 3 3 6 5 5 7 1 1 9 1 1 11 4 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 12 13 13 13 16 16 16 16 16 16 6 9 9 7 12 12 9 16 16 11 12 12 10 14 15 15 17 18 19 18 19 19 107.0625 120.4788 102.7178 103.2029 106.8748 100.5528 106.8639 112.535 111.7424 119.6859 99.665 107.9169 155.257 120.043 102.6583 105.8688 105.464 107.3826 106.7518 109.3922 114.6701 112.6415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A23 A24 A25 A26 A27 8 2 2 8 2 1 6 9 1 6 10 13 8 10 13 5 16 4 5 16 -1 -1 -1 -2 -2 165.8199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 165.6787 169.4408 178.9395 176.05 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 3 3 9 9 5 9 9 16 16 5 7 1 1 1 9 9 9 1 2 2 2 2 2 2 2 2 4 8 8 8 8 4 4 8 8 8 8 8 8 10 8 8 8 8 13 13 13 13 7 10 10 10 10 12 12 16 16 16 16 16 16 12 1 16 1 16 14 15 14 15 12 11 12 11 12 10 10 17 18 19 17 18 19 4 -94.4117 146.3757 145.466 26.2534 122.1188 -123.9766 -112.7502 1.1544 -110.3038 -163.0238 -47.9576 -44.5648 70.5014 48.9325 -58.4828 178.7845 -64.626 56.4042 -60.9762 55.6133 176.6435 6.5125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0195157613 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:-1.0611,.9632,-.9024;1.2784,1.7528,.9103;1.7843,2.5502,.7391;-1.6585,1.018,2.0422;-.8408,1.5254,2.0799;1.9331,1.032,1.0875;-1.36,.1106,1.9144;-.1097,.5916,-.9658;.4595,1.1163,-.3273;-2.4398,1.4823,-.5142;-3.1121,.8621,-.8086;-2.3746,1.3885,.4633;2.8712,-.3778,1.1002;2.4635,-.9891,1.7196;2.687,-.7711,.2375;-.0416,-.9372,-.7322;1.2021,-1.3432,-1.1797;-.1514,-1.1769,.6443;-1.0871,-1.4807,-1.4181; 0.000000 3.063108 0.000000 3.648227 0.959776 0.000000 3.005127 3.232042 3.987334 0.000000 3.042820 2.431105 3.120765 0.963086 0.000000 3.595796 0.989769 1.564731 3.716362 2.987124 0.000000 2.958122 3.265842 4.149651 0.963677 1.516104 3.518155 0.000000 1.023403 2.606746 3.214057 3.410146 3.268491 2.929682 3.176518 0.000000 1.632895 1.614778 2.224528 3.179638 2.766344 2.044582 3.057282 1.003476 0.000000 1.523469 3.990850 4.533662 2.713161 3.047584 4.678703 2.990855 2.535119 2.928237 0.000000 2.055632 4.798336 5.405531 3.203807 3.733897 5.392413 3.324009 3.018704 3.612809 0.960880 0.000000 1.942046 3.698235 4.326969 1.772890 2.232654 4.367324 2.183568 2.794235 2.954907 0.984147 1.561605 0.000000 4.612154 2.666994 3.144034 4.832592 4.284997 1.693464 4.336466 3.754186 3.175941 5.854318 6.401656 5.571782 0.000000 4.807255 3.094793 3.734899 4.596039 4.167889 2.183097 3.983342 4.041244 3.555118 5.927930 6.395845 5.535296 0.961038 0.000000 4.284293 2.967652 3.478107 5.033944 4.594921 2.131169 4.468480 3.335572 2.973697 5.650337 6.114815 5.507700 0.965828 1.514618 0.000000 2.163250 3.417067 4.202446 3.759556 3.822415 3.329954 3.136945 1.547985 2.152142 3.413575 3.559656 3.504427 3.486458 3.505726 2.900555 0.000000 3.243199 3.736141 4.379320 4.913099 4.798622 3.363846 4.272136 2.347271 2.706801 4.657217 4.859407 4.791112 2.985852 3.181536 2.130784 1.382763 0.000000 2.792824 3.270784 4.200846 3.007111 3.136628 3.069337 2.175184 2.392028 2.564338 3.694596 3.877407 3.399521 3.159540 2.833637 2.895951 1.401565 2.277431 0.000000 2.497815 4.633813 5.398717 4.306246 4.618792 4.659716 3.703012 2.335381 3.213369 3.380274 3.156141 3.664686 4.819350 4.763794 4.181838 1.363355 2.305694 2.285042 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:1.362,.2288,-1.0055;-.7389,-1.9968,-.8814;-.9557,-2.5111,-1.6622;1.7284,-1.7842,1.1955;1.1104,-2.3005,.6672;-1.5977,-1.7396,-.4618;1.171,-1.1221,1.6192;.3494,.3648,-1.0649;-.0721,-.5446,-1.1136;2.8014,-.164,-.6979;3.2654,.5858,-.3162;2.6385,-.8008,.0346;-2.9285,-.9418,.2167;-2.7795,-.8887,1.1646;-2.8138,-.0309,-.0832;-.2111,1.2384,.0835;-1.483,1.6186,-.3034;-.2834,.4504,1.2403;.6589,2.2763,.2405; 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0.000000 3.097852 0.000000 3.731118 0.962716 0.000000 2.978081 2.940632 3.681152 0.000000 2.997720 2.072340 2.753647 0.969975 0.000000 3.639565 0.992968 1.572826 3.396944 2.602452 0.000000 2.900109 3.048901 3.930967 0.969192 1.519744 3.261503 0.000000 1.014737 2.669711 3.321594 3.340597 3.154443 3.017412 3.098676 0.000000 1.614350 1.691673 2.332530 3.037147 2.581133 2.141809 2.932998 0.995235 0.000000 1.574018 3.931196 4.497195 2.703523 3.041504 4.637274 2.964020 2.569784 2.899893 0.000000 2.214385 4.828958 5.439092 3.269164 3.795366 5.471537 3.417766 3.206173 3.709159 0.962205 0.000000 1.993206 3.586420 4.220886 1.775572 2.256854 4.261428 2.173089 2.823747 2.917009 0.986810 1.576022 0.000000 4.626314 2.663014 3.162340 4.509823 3.915324 1.691029 4.049313 3.817619 3.237294 5.815731 6.525406 5.464956 0.000000 5.158372 3.279001 3.848535 4.600526 4.112533 2.327086 4.052806 4.433672 3.912171 6.228177 6.876482 5.767132 0.962392 0.000000 4.208253 2.947513 3.556111 4.587190 4.120982 2.128265 4.008955 3.324974 2.972838 5.529511 6.162599 5.299794 0.973774 1.544971 0.000000 2.157354 3.426759 4.250429 3.698530 3.701310 3.354249 3.054728 1.554226 2.133566 3.485434 3.853033 3.559863 3.482504 3.876501 2.749812 0.000000 3.254182 3.558068 4.254349 4.660866 4.438188 3.173270 4.013949 2.352329 2.595241 4.725497 5.188272 4.778035 2.761934 3.263166 1.840704 1.399308 0.000000 2.682992 3.340412 4.288909 2.840853 3.008275 3.188832 1.983534 2.390220 2.599067 3.559107 3.904275 3.256640 3.300853 3.382384 2.815079 1.410008 2.292686 0.000000 2.585524 4.691481 5.483292 4.519143 4.727884 4.704655 3.877407 2.344050 3.213977 3.672267 3.719372 3.973680 4.785564 5.125009 3.976580 1.363005 2.325512 2.307723 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:1.4519,.299,-.9177;-.6627,-1.9648,-.9046;-.8507,-2.5439,-1.6503;1.4454,-1.8515,1.1424;.8085,-2.2475,.5272;-1.5337,-1.7371,-.4857;.9403,-1.1328,1.5519;.46,.4519,-1.0673;.0393,-.4459,-1.1535;2.8662,-.2733,-.5307;3.5288,.3112,-.1497;2.5984,-.9218,.1631;-2.8665,-.9412,.1849;-3.0882,-1.0702,1.1125;-2.6208,-.0029,.0978;-.1922,1.2865,.0701;-1.5351,1.4305,-.2957;-.1084,.5241,1.2533;.5045,2.4554,.1487; 1.1837722 1.0142211 0.6937328 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= 1.46D-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 -5.48395742e-02 -1.48401571e+00 -2.64681632e-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 0.002761521 -0.002041179 -0.000164474 -0.003198250 0.000072536 0.000638235 0.001634724 0.002946745 0.000329195 -0.003143625 0.002041427 -0.001018254 0.004218362 0.001859162 0.000701198 0.002074036 -0.000699019 0.000809277 0.002387647 -0.005126132 -0.000764403 -0.000053379 0.003046781 0.000138937 -0.001940173 -0.002187068 -0.001524683 -0.000087609 0.001388754 -0.000676615 -0.003099639 -0.000914468 -0.000971984 -0.001193621 -0.000105813 0.001618002 0.000173047 0.002843225 0.000590361 -0.000732966 -0.002804728 0.002589127 -0.001281236 -0.002849084 -0.004665140 0.000312450 0.000882383 -0.002799597 0.008679977 -0.000154803 0.000019865 -0.001009693 0.002958281 0.009523795 -0.006501573 -0.001156999 -0.004372843 0.009523795 0.002807111 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.070961497630 -707.070968720823 -0.000007223194 -707.070968517859 0.000000202965 -707.070968955001 -0.000000437142 -707.070968956066 -0.000000001066 -707.070968956654 -0.000000000588 -707.070968956714 -0.000000000059 -707.070968957 7 7.049433646388e+02 -2.827357599380e+03 8.407427194506e+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) PT7242.600S Fri Apr 21 22:29:30 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 0.523087 -0.747530 0.300539 -0.496282 0.282531 0.418689 0.258873 -0.821998 0.453729 -0.663379 0.288005 0.386346 -0.520163 0.258331 0.283441 0.885938 -0.355296 -0.406524 -0.328337 -0.00000 -24.65958 -24.65622 -24.64597 -19.19283 -19.17274 -19.16013 -19.15896 -19.14260 -6.87803 -1.21452 -1.17232 -1.16791 -1.09268 -1.06300 -1.04904 -1.04502 -1.02978 -0.61099 -0.60324 -0.58610 -0.57364 -0.56943 -0.55587 -0.53460 -0.51617 -0.50692 -0.47524 -0.45088 -0.43391 -0.42664 -0.41858 -0.41587 -0.41444 -0.40023 -0.39302 -0.38163 -0.37866 -0.37070 -0.35699 -0.35497 -0.33696 -0.02516 0.00315 0.01880 0.03708 0.05258 0.06703 0.08051 0.09018 0.09638 0.11641 0.12360 0.13567 0.13753 0.14285 0.15109 0.16025 0.16139 0.17388 0.18485 0.19008 0.20937 0.21111 0.21615 0.21886 0.22592 0.23560 0.23801 0.24844 0.25211 0.25687 0.26389 0.27349 0.27630 0.28080 0.30052 0.30720 0.31918 0.32882 0.34064 0.34326 0.36744 0.37610 0.38107 0.40354 0.40567 0.42968 0.45955 0.46723 0.47977 0.48895 0.49623 0.51140 0.51588 0.52301 0.53332 0.54379 0.55247 0.56451 0.58289 0.60007 0.61309 0.62892 0.66910 0.75955 0.88265 0.91924 0.92323 0.93075 0.95721 0.96262 0.97905 0.99651 1.00049 1.01656 1.02998 1.03564 1.04815 1.05707 1.06428 1.12498 1.13636 1.19445 1.20824 1.23682 1.24684 1.28223 1.28624 1.30155 1.31194 1.32763 1.35551 1.37148 1.37253 1.38135 1.38397 1.39116 1.41241 1.41647 1.42959 1.43640 1.45025 1.47055 1.47799 1.49889 1.52411 1.53789 1.57287 1.58975 1.59621 1.63904 1.66161 1.69631 1.72153 1.73380 1.76364 1.78558 1.81795 1.92884 1.96951 1.98764 1.99191 2.01106 2.04376 2.06983 2.10696 2.16412 2.19465 2.23266 2.26051 2.26888 2.29559 2.33414 2.38767 2.41190 2.50518 2.52313 2.54663 2.58119 2.64398 2.65158 2.69290 2.74747 2.79988 2.81222 3.04349 3.08557 3.09394 3.10587 3.10739 3.12867 3.15200 3.17964 3.20546 3.26367 3.27565 3.28544 3.31251 3.33756 3.39052 3.63470 3.65252 3.68448 3.70447 3.73105 3.76811 3.79268 3.79551 3.81245 3.82572 3.83280 3.85110 3.86361 3.87506 3.88836 3.89730 3.90629 3.96006 3.98116 4.07352 4.25114 4.26378 4.38643 4.62927 4.64745 4.95844 4.97000 4.97974 5.02053 5.06869 5.30116 5.34494 5.38863 5.42362 5.44223 5.58991 5.60726 5.61168 5.62852 5.67995 6.30790 6.32066 6.34247 6.39884 6.41634 6.45922 6.46512 6.61177 6.63714 14.55419 49.83919 49.85385 49.87118 49.89270 49.94946 66.81700 66.82847 66.84439 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 0.498886 -0.766871 0.304245 -0.505719 0.303193 0.427640 0.254069 -0.761367 0.436545 -0.657256 0.288961 0.365916 -0.576757 0.269767 0.299687 0.899275 -0.375439 -0.413163 -0.291613 -0.00000 -7.46378880e-02 -1.44900963e+00 -1.89368569e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1897 -3.6830 -0.4813 3.7192 -48.1905 -59.1526 -52.9174 7.4801 -2.6482 4.3789 5.2297 -5.7325 0.5028 7.4801 -2.6482 4.3789 24.0170 -23.7396 -2.0264 -13.9801 14.5741 23.2008 -15.9423 -7.2526 -16.2013 2.8809 -816.3663 -717.7542 -238.8126 49.1437 -26.3034 27.7438 51.7036 -2.2592 24.3980 -281.9371 -185.8771 -143.3778 -8.3126 -10.7595 27.6487 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.070969 5.148E-9 3.472E-5 4.0974084,-0.0991727,-3.9982357,1.7310907,5.3005862,-3.82477 C01 [X(B1F3H10O5)] 0.3442401 1.0867293 0.9173758 0.000027230 -0.000017727 0.000001512 -0.000044102 0.000000609 -0.000009600 0.000001352 0.000009769 -0.000015035 -0.000042627 0.000048064 -0.000000955 0.000025936 -0.000003413 0.000017645 0.000021517 -0.000042896 -0.000008093 0.000006590 -0.000015263 -0.000019397 -0.000005128 -0.000001881 -0.000023049 0.000018551 0.000048780 0.000038702 -0.000083714 0.000066299 -0.000032052 0.000005338 -0.000002019 -0.000000100 0.000064802 -0.000082787 0.000032057 0.000014333 0.000019261 0.000051870 0.000005450 0.000005740 0.000003326 -0.000031260 -0.000009613 -0.000055968 0.000018584 -0.000022503 0.000111369 -0.000000457 -0.000002424 0.000010097 0.000020750 0.000018816 -0.000057960 -0.000023145 -0.000016810 -0.000044367 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:-1.1264,.9022,-.9625;1.1949,1.7523,.9044;1.6867,2.5764,.8277;-1.4315,1.0086,1.998;-.5851,1.4774,1.9293;1.8513,1.0409,1.1256;-1.1894,.0872,1.82;-.1708,.5766,-1.0653;.385,1.1086,-.434;-2.4893,1.4934,-.4424;-3.3162,1.0586,-.6728;-2.3536,1.3919,.5298;2.7799,-.3719,1.1636;2.723,-.9657,1.9188;2.4357,-.874,.4035;-.031,-.9501,-.8093;1.3222,-1.2405,-1.0156;-.359,-1.1824,.5422;-.8842,-1.5726,-1.6709; Gaussian 16 GINC-CIBELES2-043 LAMSABHI Optimization 5H2O-BF3/ CONF3 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:-1.1264,.9022,-.9625;1.1949,1.7523,.9044;1.6867,2.5764,.8277;-1.4315,1.0086,1.998;-.5851,1.4774,1.9293;1.8513,1.0409,1.1256;-1.1894,.0872,1.82;-.1708,.5766,-1.0653;.385,1.1086,-.434;-2.4893,1.4934,-.4424;-3.3162,1.0586,-.6728;-2.3536,1.3919,.5298;2.7799,-.3719,1.1636;2.723,-.9657,1.9188;2.4357,-.874,.4035;-.031,-.9501,-.8093;1.3222,-1.2405,-1.0156;-.359,-1.1824,.5422;-.8842,-1.5726,-1.6709; Optimization 5H2O-BF3/ CONF3 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/CONF3/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 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 12 13 9 16 11 12 14 15 17 18 19 1.0147 1.574 0.9627 0.993 1.6917 0.97 0.9692 1.7756 1.691 0.9952 1.5542 0.9622 0.9868 0.9624 0.9738 1.3993 1.41 1.363 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 5 5 7 1 1 9 1 1 11 4 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 12 13 13 13 16 16 16 16 16 16 6 9 9 7 12 12 9 16 16 11 12 12 10 14 15 15 17 18 19 18 19 19 107.0625 120.4788 102.7178 103.2029 106.8748 100.5528 106.8639 112.535 111.7424 119.6859 99.665 107.9169 155.257 120.043 102.6583 105.8688 105.464 107.3826 106.7518 109.3922 114.6701 112.6415 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A23 A24 A25 A26 A27 A28 8 2 2 8 2 2 1 6 9 1 6 9 10 13 8 10 13 8 5 16 4 5 16 4 -1 -1 -1 -2 -2 -2 165.8199 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.6787 169.4408 178.9395 176.05 188.583 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 3 9 9 5 9 9 16 16 5 7 1 1 1 9 9 9 1 11 2 2 2 2 2 2 2 2 4 8 8 8 8 4 4 8 8 8 8 8 8 10 10 8 8 8 8 13 13 13 13 7 10 10 10 10 12 12 16 16 16 16 16 16 12 12 1 16 1 16 14 15 14 15 12 11 12 11 12 10 10 17 18 19 17 18 19 4 4 -94.4117 146.3757 145.466 26.2534 122.1188 -123.9766 -112.7502 1.1544 -110.3038 -163.0238 -47.9576 -44.5648 70.5014 48.9325 -58.4828 178.7845 -64.626 56.4042 -60.9762 55.6133 176.6435 6.5125 132.1774 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00083 0.00168 0.00262 0.00368 0.00572 0.00857 0.01045 0.01231 0.01281 0.01351 0.01596 0.01774 0.01960 0.02089 0.02425 0.02963 0.03079 0.03260 0.03667 0.03947 0.05207 0.05433 0.06104 0.06309 0.07536 0.08272 0.09509 0.10436 0.10689 0.11250 0.12181 0.14108 0.18336 0.19874 0.25470 0.29783 0.32401 0.35569 0.38253 0.41960 0.43475 0.44327 0.45551 0.48631 0.50350 0.51136 0.53824 0.53949 0.53967 0.80370 1.00934 Angle between quadratic step and forces= 68.27 degrees. 1 2 3 0.00100931 0.00000917 0.00000000 0.00000504 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 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 1.91758 2.97446 1.81927 1.87644 3.19680 1.83299 1.83151 3.35534 3.19558 1.88072 2.93706 1.81830 1.86480 1.81866 1.84017 2.64431 2.66453 2.57571 1.86859 2.10275 1.79276 1.80123 1.86532 1.75498 1.86513 1.96411 1.95027 2.08891 1.73948 1.88350 2.70975 2.09515 1.79173 1.84776 1.84069 1.87418 1.86317 1.90925 2.00137 1.96596 2.89410 2.89164 2.95730 3.12308 3.07265 3.29139 -1.64779 2.55474 2.53886 0.45821 2.13138 -2.16380 -1.96786 0.02015 -1.92516 -2.84530 -0.83702 -0.77780 1.23048 0.85403 -1.02072 3.12038 -1.12794 0.98444 -1.06424 0.97063 3.08301 0.11367 2.30693 -0.00001 0.00002 0.00001 0.00003 -0.00005 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00000 0.00004 -0.00000 0.00006 -0.00000 -0.00006 0.00005 0.00004 0.00001 -0.00006 -0.00001 0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00006 0.00002 0.00005 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00003 -0.00004 0.00002 0.00002 -0.00001 0.00007 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00000 -0.00003 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 0.00199 0.00003 0.00019 -0.00261 0.00001 0.00006 -0.00233 -0.00117 0.00036 0.00018 -0.00001 0.00021 -0.00001 0.00016 0.00005 -0.00031 0.00013 -0.00002 -0.00151 0.00012 -0.00004 0.00082 -0.00062 -0.00012 -0.00013 0.00010 -0.00025 -0.00182 -0.00009 0.00293 0.00077 -0.00051 0.00023 0.00002 0.00002 -0.00009 0.00001 -0.00014 0.00018 -0.00126 0.00050 0.00126 0.00008 -0.00008 0.00033 -0.00031 -0.00051 0.00088 0.00069 0.00075 0.00112 -0.00093 -0.00056 -0.00066 0.00102 -0.00082 0.00060 -0.00125 -0.00365 -0.00361 -0.00061 -0.00058 -0.00041 -0.00079 -0.00076 -0.00059 0.00445 0.00317 -0.00026 0.00199 0.00003 0.00019 -0.00261 0.00001 0.00006 -0.00233 -0.00117 0.00036 0.00018 -0.00001 0.00021 -0.00001 0.00016 0.00005 -0.00031 0.00013 -0.00002 -0.00151 0.00012 -0.00004 0.00082 -0.00062 -0.00012 -0.00013 0.00010 -0.00025 -0.00182 -0.00010 0.00293 0.00077 -0.00051 0.00023 0.00002 0.00002 -0.00009 0.00001 -0.00014 0.00018 -0.00126 0.00050 0.00126 0.00008 -0.00008 0.00033 -0.00031 -0.00051 0.00088 0.00069 0.00075 0.00112 -0.00093 -0.00056 -0.00066 0.00102 -0.00082 0.00060 -0.00125 -0.00365 -0.00361 -0.00061 -0.00058 -0.00041 -0.00079 -0.00076 -0.00059 0.00445 0.00317 1.91732 2.97645 1.81930 1.87663 3.19419 1.83300 1.83157 3.35301 3.19441 1.88108 2.93724 1.81829 1.86502 1.81864 1.84032 2.64436 2.66422 2.57584 1.86858 2.10125 1.79288 1.80119 1.86613 1.75436 1.86501 1.96398 1.95037 2.08867 1.73766 1.88341 2.71268 2.09592 1.79121 1.84799 1.84071 1.87420 1.86308 1.90927 2.00123 1.96614 2.89284 2.89214 2.95856 3.12316 3.07257 3.29173 -1.64811 2.55423 2.53974 0.45890 2.13212 -2.16268 -1.96879 0.01958 -1.92582 -2.84428 -0.83784 -0.77720 1.22923 0.85038 -1.02432 3.11977 -1.12852 0.98403 -1.06502 0.96988 3.08242 0.11811 2.31011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000026 0.003109 0.001015 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.086711e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 574.6201922067 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) -0.0196458730 0.000000 3.097852 0.000000 3.731118 0.962716 0.000000 2.978081 2.940632 3.681152 0.000000 2.997720 2.072340 2.753647 0.969975 0.000000 3.639565 0.992968 1.572826 3.396944 2.602452 0.000000 2.900109 3.048901 3.930967 0.969192 1.519744 3.261503 0.000000 1.014737 2.669711 3.321594 3.340597 3.154443 3.017412 3.098676 0.000000 1.614350 1.691673 2.332530 3.037147 2.581133 2.141809 2.932998 0.995235 0.000000 1.574018 3.931196 4.497195 2.703523 3.041504 4.637274 2.964020 2.569784 2.899893 0.000000 2.214385 4.828958 5.439092 3.269164 3.795366 5.471537 3.417766 3.206173 3.709159 0.962205 0.000000 1.993206 3.586420 4.220886 1.775572 2.256854 4.261428 2.173089 2.823747 2.917009 0.986810 1.576022 0.000000 4.626314 2.663014 3.162340 4.509823 3.915324 1.691029 4.049313 3.817619 3.237294 5.815731 6.525406 5.464956 0.000000 5.158372 3.279001 3.848535 4.600526 4.112533 2.327086 4.052806 4.433672 3.912171 6.228177 6.876482 5.767132 0.962392 0.000000 4.208253 2.947513 3.556111 4.587190 4.120982 2.128265 4.008955 3.324974 2.972838 5.529511 6.162599 5.299794 0.973774 1.544971 0.000000 2.157354 3.426759 4.250429 3.698530 3.701310 3.354249 3.054728 1.554226 2.133566 3.485434 3.853033 3.559863 3.482504 3.876501 2.749812 0.000000 3.254182 3.558068 4.254349 4.660866 4.438188 3.173270 4.013949 2.352329 2.595241 4.725497 5.188272 4.778035 2.761934 3.263166 1.840704 1.399308 0.000000 2.682992 3.340412 4.288909 2.840853 3.008275 3.188832 1.983534 2.390220 2.599067 3.559107 3.904275 3.256640 3.300853 3.382384 2.815079 1.410008 2.292686 0.000000 2.585524 4.691481 5.483292 4.519143 4.727884 4.704655 3.877407 2.344050 3.213977 3.672267 3.719372 3.973680 4.785564 5.125009 3.976580 1.363005 2.325512 2.307723 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:1.4519,.299,-.9177;-.6627,-1.9648,-.9046;-.8507,-2.5439,-1.6503;1.4454,-1.8515,1.1424;.8085,-2.2475,.5272;-1.5337,-1.7371,-.4857;.9403,-1.1328,1.5519;.46,.4519,-1.0673;.0393,-.4459,-1.1535;2.8662,-.2733,-.5307;3.5288,.3112,-.1497;2.5984,-.9218,.1631;-2.8665,-.9412,.1849;-3.0882,-1.0702,1.1125;-2.6208,-.0029,.0978;-.1922,1.2865,.0701;-1.5351,1.4305,-.2957;-.1084,.5241,1.2533;.5045,2.4554,.1487; 1.1837722 1.0142211 0.6937328 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= 1.46D-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 -707.070968956699 -707.070968957 1 7.049433523891e+02 -2.827357607268e+03 8.407427395887e+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= 2.73D+01 1.24D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 1.86D+00 2.19D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 2.74D-02 2.25D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 8.14D-05 1.43D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.49D-07 3.83D-05. 39 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.61D-10 1.13D-06. 3 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.40D-13 3.75D-08. 1 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 1.45D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 328 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.546 1.809 57.835 -0.905 -0.022 50.683 70.113 2.609 68.412 -0.519 0.452 63.777 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2325.900S Fri Apr 21 22:34:22 2023 -24.65958 -24.65622 -24.64597 -19.19283 -19.17274 -19.16013 -19.15896 -19.14260 -6.87803 -1.21452 -1.17232 -1.16791 -1.09268 -1.06300 -1.04904 -1.04502 -1.02978 -0.61099 -0.60324 -0.58610 -0.57364 -0.56943 -0.55587 -0.53460 -0.51617 -0.50692 -0.47524 -0.45088 -0.43391 -0.42664 -0.41858 -0.41587 -0.41444 -0.40023 -0.39302 -0.38163 -0.37866 -0.37070 -0.35699 -0.35497 -0.33696 -0.02516 0.00315 0.01880 0.03708 0.05258 0.06703 0.08051 0.09018 0.09638 0.11641 0.12360 0.13567 0.13753 0.14285 0.15109 0.16025 0.16139 0.17388 0.18485 0.19008 0.20937 0.21111 0.21615 0.21886 0.22592 0.23560 0.23801 0.24844 0.25211 0.25687 0.26389 0.27349 0.27630 0.28080 0.30052 0.30720 0.31918 0.32882 0.34064 0.34326 0.36744 0.37610 0.38107 0.40354 0.40567 0.42968 0.45955 0.46723 0.47977 0.48895 0.49623 0.51140 0.51588 0.52301 0.53332 0.54379 0.55247 0.56451 0.58289 0.60007 0.61309 0.62892 0.66910 0.75955 0.88265 0.91924 0.92323 0.93075 0.95721 0.96262 0.97905 0.99651 1.00049 1.01656 1.02998 1.03564 1.04815 1.05707 1.06428 1.12498 1.13636 1.19445 1.20824 1.23682 1.24684 1.28223 1.28624 1.30155 1.31194 1.32763 1.35551 1.37148 1.37253 1.38135 1.38397 1.39116 1.41241 1.41647 1.42959 1.43640 1.45025 1.47055 1.47799 1.49889 1.52411 1.53789 1.57287 1.58975 1.59621 1.63904 1.66161 1.69631 1.72153 1.73380 1.76364 1.78558 1.81795 1.92884 1.96951 1.98764 1.99191 2.01106 2.04376 2.06983 2.10696 2.16412 2.19465 2.23266 2.26051 2.26888 2.29559 2.33414 2.38767 2.41190 2.50518 2.52313 2.54663 2.58119 2.64398 2.65158 2.69290 2.74747 2.79988 2.81222 3.04349 3.08557 3.09394 3.10587 3.10739 3.12867 3.15200 3.17964 3.20546 3.26367 3.27565 3.28544 3.31251 3.33756 3.39052 3.63470 3.65252 3.68448 3.70447 3.73105 3.76811 3.79268 3.79551 3.81245 3.82572 3.83280 3.85110 3.86361 3.87506 3.88836 3.89730 3.90629 3.96006 3.98116 4.07352 4.25114 4.26378 4.38643 4.62927 4.64745 4.95844 4.97000 4.97974 5.02053 5.06869 5.30116 5.34494 5.38863 5.42362 5.44223 5.58991 5.60726 5.61168 5.62852 5.67996 6.30790 6.32066 6.34247 6.39884 6.41634 6.45922 6.46512 6.61177 6.63714 14.55419 49.83919 49.85385 49.87118 49.89270 49.94946 66.81700 66.82847 66.84439 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 0.498886 -0.766871 0.304245 -0.505719 0.303193 0.427640 0.254069 -0.761367 0.436545 -0.657256 0.288961 0.365916 -0.576756 0.269767 0.299686 0.899275 -0.375439 -0.413163 -0.291613 -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 -0.034986 0.051542 0.174065 -0.002380 -0.007303 0.899275 -0.375439 -0.413163 -0.291613 -0.00000 -7.46378844e-02 -1.44900976e+00 -1.89368736e-01 6.25462573e+01 1.80931088e+00 5.78350887e+01 -9.04906444e-01 -2.16581340e-02 5.06829177e+01 -5.3532 -3.2066 -1.0833 -0.0011 -0.0011 -0.0010 42.7182 47.9439 69.5520 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 42.7168 47.9424 69.5519 92.1178 107.8450 118.6530 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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:-1.1264,.9022,-.9625;1.1949,1.7523,.9044;1.6867,2.5764,.8277;-1.4315,1.0086,1.998;-.5851,1.4774,1.9293;1.8513,1.0409,1.1256;-1.1894,.0872,1.82;-.1708,.5766,-1.0653;.385,1.1086,-.434;-2.4893,1.4934,-.4424;-3.3162,1.0586,-.6728;-2.3536,1.3919,.5298;2.7799,-.3719,1.1636;2.723,-.9657,1.9188;2.4357,-.874,.4035;-.031,-.9501,-.8093;1.3222,-1.2405,-1.0156;-.359,-1.1824,.5422;-.8842,-1.5726,-1.6709; 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:-1.1264,.9022,-.9625;1.1949,1.7523,.9044;1.6867,2.5764,.8277;-1.4315,1.0086,1.998;-.5851,1.4774,1.9293;1.8513,1.0409,1.1256;-1.1894,.0872,1.82;-.1708,.5766,-1.0653;.385,1.1086,-.434;-2.4893,1.4934,-.4424;-3.3162,1.0586,-.6728;-2.3536,1.3919,.5298;2.7799,-.3719,1.1636;2.723,-.9657,1.9188;2.4357,-.874,.4035;-.031,-.9501,-.8093;1.3222,-1.2405,-1.0156;-.359,-1.1824,.5422;-.8842,-1.5726,-1.6709; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF3 #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/ CONF3 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 41 574.6201922067 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) -0.0196458730 0.000000 3.097852 0.000000 3.731118 0.962716 0.000000 2.978081 2.940632 3.681152 0.000000 2.997720 2.072340 2.753647 0.969975 0.000000 3.639565 0.992968 1.572826 3.396944 2.602452 0.000000 2.900109 3.048901 3.930967 0.969192 1.519744 3.261503 0.000000 1.014737 2.669711 3.321594 3.340597 3.154443 3.017412 3.098676 0.000000 1.614350 1.691673 2.332530 3.037147 2.581133 2.141809 2.932998 0.995235 0.000000 1.574018 3.931196 4.497195 2.703523 3.041504 4.637274 2.964020 2.569784 2.899893 0.000000 2.214385 4.828958 5.439092 3.269164 3.795366 5.471537 3.417766 3.206173 3.709159 0.962205 0.000000 1.993206 3.586420 4.220886 1.775572 2.256854 4.261428 2.173089 2.823747 2.917009 0.986810 1.576022 0.000000 4.626314 2.663014 3.162340 4.509823 3.915324 1.691029 4.049313 3.817619 3.237294 5.815731 6.525406 5.464956 0.000000 5.158372 3.279001 3.848535 4.600526 4.112533 2.327086 4.052806 4.433672 3.912171 6.228177 6.876482 5.767132 0.962392 0.000000 4.208253 2.947513 3.556111 4.587190 4.120982 2.128265 4.008955 3.324974 2.972838 5.529511 6.162599 5.299794 0.973774 1.544971 0.000000 2.157354 3.426759 4.250429 3.698530 3.701310 3.354249 3.054728 1.554226 2.133566 3.485434 3.853033 3.559863 3.482504 3.876501 2.749812 0.000000 3.254182 3.558068 4.254349 4.660866 4.438188 3.173270 4.013949 2.352329 2.595241 4.725497 5.188272 4.778035 2.761934 3.263166 1.840704 1.399308 0.000000 2.682992 3.340412 4.288909 2.840853 3.008275 3.188832 1.983534 2.390220 2.599067 3.559107 3.904275 3.256640 3.300853 3.382384 2.815079 1.410008 2.292686 0.000000 2.585524 4.691481 5.483292 4.519143 4.727884 4.704655 3.877407 2.344050 3.213977 3.672267 3.719372 3.973680 4.785564 5.125009 3.976580 1.363005 2.325512 2.307723 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:1.4519,.299,-.9177;-.6627,-1.9648,-.9046;-.8507,-2.5439,-1.6503;1.4454,-1.8515,1.1424;.8085,-2.2475,.5272;-1.5337,-1.7371,-.4857;.9403,-1.1328,1.5519;.46,.4519,-1.0673;.0393,-.4459,-1.1535;2.8662,-.2733,-.5307;3.5288,.3112,-.1497;2.5984,-.9218,.1631;-2.8665,-.9412,.1849;-3.0882,-1.0702,1.1125;-2.6208,-.0029,.0978;-.1922,1.2865,.0701;-1.5351,1.4305,-.2957;-.1084,.5241,1.2533;.5045,2.4554,.1487; 1.1837722 1.0142211 0.6937328 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= 1.46D-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 -707.070968956697 -707.070968957 1 7.049433699028e+02 -2.827357614794e+03 8.407427296008e+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. PT34.700S Fri Apr 21 22:34:27 2023 -24.65958 -24.65622 -24.64597 -19.19283 -19.17274 -19.16013 -19.15896 -19.14260 -6.87803 -1.21452 -1.17232 -1.16791 -1.09268 -1.06300 -1.04904 -1.04502 -1.02978 -0.61099 -0.60324 -0.58610 -0.57364 -0.56943 -0.55587 -0.53460 -0.51617 -0.50692 -0.47524 -0.45088 -0.43391 -0.42664 -0.41858 -0.41587 -0.41444 -0.40023 -0.39302 -0.38163 -0.37866 -0.37070 -0.35699 -0.35497 -0.33696 -0.02516 0.00315 0.01880 0.03708 0.05258 0.06703 0.08051 0.09018 0.09638 0.11641 0.12360 0.13567 0.13753 0.14285 0.15109 0.16025 0.16139 0.17388 0.18485 0.19008 0.20937 0.21111 0.21615 0.21886 0.22592 0.23560 0.23801 0.24844 0.25211 0.25687 0.26389 0.27349 0.27630 0.28080 0.30052 0.30720 0.31918 0.32882 0.34064 0.34326 0.36744 0.37610 0.38107 0.40354 0.40567 0.42968 0.45955 0.46723 0.47977 0.48895 0.49623 0.51140 0.51588 0.52301 0.53332 0.54379 0.55247 0.56451 0.58289 0.60007 0.61309 0.62892 0.66910 0.75955 0.88265 0.91924 0.92323 0.93075 0.95721 0.96262 0.97905 0.99651 1.00049 1.01656 1.02998 1.03564 1.04815 1.05707 1.06428 1.12498 1.13636 1.19445 1.20824 1.23682 1.24684 1.28223 1.28624 1.30155 1.31194 1.32763 1.35551 1.37148 1.37253 1.38135 1.38397 1.39116 1.41241 1.41647 1.42959 1.43640 1.45025 1.47055 1.47799 1.49889 1.52411 1.53789 1.57287 1.58975 1.59621 1.63904 1.66161 1.69631 1.72153 1.73380 1.76364 1.78558 1.81795 1.92884 1.96951 1.98764 1.99191 2.01106 2.04376 2.06983 2.10696 2.16412 2.19465 2.23266 2.26051 2.26888 2.29559 2.33414 2.38767 2.41190 2.50518 2.52313 2.54663 2.58119 2.64398 2.65158 2.69290 2.74747 2.79988 2.81222 3.04349 3.08557 3.09394 3.10587 3.10739 3.12867 3.15200 3.17964 3.20546 3.26367 3.27565 3.28544 3.31251 3.33756 3.39052 3.63470 3.65252 3.68448 3.70447 3.73105 3.76811 3.79268 3.79551 3.81245 3.82572 3.83280 3.85110 3.86361 3.87506 3.88836 3.89730 3.90629 3.96006 3.98116 4.07352 4.25114 4.26378 4.38643 4.62927 4.64745 4.95844 4.97000 4.97974 5.02053 5.06869 5.30116 5.34494 5.38863 5.42362 5.44223 5.58991 5.60726 5.61168 5.62852 5.67995 6.30790 6.32066 6.34247 6.39884 6.41634 6.45922 6.46512 6.61177 6.63714 14.55419 49.83919 49.85385 49.87118 49.89270 49.94946 66.81700 66.82847 66.84439 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 0.498886 -0.766871 0.304245 -0.505719 0.303193 0.427640 0.254069 -0.761367 0.436546 -0.657257 0.288961 0.365916 -0.576757 0.269767 0.299687 0.899276 -0.375439 -0.413163 -0.291613 -0.00000 -0.1897 -3.6830 -0.4813 3.7192 -48.1905 -59.1526 -52.9174 7.4801 -2.6482 4.3789 5.2297 -5.7325 0.5028 7.4801 -2.6482 4.3789 24.0170 -23.7396 -2.0264 -13.9801 14.5741 23.2008 -15.9423 -7.2526 -16.2013 2.8809 -816.3662 -717.7542 -238.8126 49.1437 -26.3034 27.7438 51.7036 -2.2592 24.3980 -281.9371 -185.8771 -143.3778 -8.3126 -10.7595 27.6487 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-043 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.070969 RMSD=3.864e-09 Dipole=0.3442402,1.0867294,0.9173761 Quadrupole=4.0974075,-0.099172,-3.9982355,1.7310906,5.3005863,-3.8247706 PG=C01 [X(B1F3H10O5)] 0 -1.1263792636 0.9021805438 -0.9625189468 0 1.1949389053 1.7523228864 0.9044111443 0 1.686702965 2.5763993313 0.8276779625 0 -1.4315361328 1.0086383541 1.9979727792 0 -0.5851302504 1.4773927054 1.9292812517 0 1.8513340852 1.0408553121 1.1256447921 0 -1.1893609576 0.0872175249 1.8200163365 0 -0.1708141701 0.5765605703 -1.0652733333 0 0.3849728346 1.1086364901 -0.434013911 0 -2.4892734996 1.4933640728 -0.442369776 0 -3.3161520206 1.0586208551 -0.6728249428 0 -2.353603251 1.3918880602 0.5297877362 0 2.7799267602 -0.3718923892 1.1635780291 0 2.7230226679 -0.9657484646 1.9187571844 0 2.4357420498 -0.8739549306 0.4035080852 0 -0.0309678278 -0.9500580273 -0.8093465827 0 1.3222297535 -1.2405266026 -1.0156135727 0 -0.3589519008 -1.1823921772 0.5421598251 0 -0.8842133909 -1.5726035973 -1.6708522148 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:-1.1264,.9022,-.9625;1.1949,1.7523,.9044;1.6867,2.5764,.8277;-1.4315,1.0086,1.998;-.5851,1.4774,1.9293;1.8513,1.0409,1.1256;-1.1894,.0872,1.82;-.1708,.5766,-1.0653;.385,1.1086,-.434;-2.4893,1.4934,-.4424;-3.3162,1.0586,-.6728;-2.3536,1.3919,.5298;2.7799,-.3719,1.1636;2.723,-.9657,1.9188;2.4357,-.874,.4035;-.031,-.9501,-.8093;1.3222,-1.2405,-1.0156;-.359,-1.1824,.5422;-.8842,-1.5726,-1.6709; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF3 #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/ CONF3 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 41 574.6201922067 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) -0.0196458730 0.000000 3.097852 0.000000 3.731118 0.962716 0.000000 2.978081 2.940632 3.681152 0.000000 2.997720 2.072340 2.753647 0.969975 0.000000 3.639565 0.992968 1.572826 3.396944 2.602452 0.000000 2.900109 3.048901 3.930967 0.969192 1.519744 3.261503 0.000000 1.014737 2.669711 3.321594 3.340597 3.154443 3.017412 3.098676 0.000000 1.614350 1.691673 2.332530 3.037147 2.581133 2.141809 2.932998 0.995235 0.000000 1.574018 3.931196 4.497195 2.703523 3.041504 4.637274 2.964020 2.569784 2.899893 0.000000 2.214385 4.828958 5.439092 3.269164 3.795366 5.471537 3.417766 3.206173 3.709159 0.962205 0.000000 1.993206 3.586420 4.220886 1.775572 2.256854 4.261428 2.173089 2.823747 2.917009 0.986810 1.576022 0.000000 4.626314 2.663014 3.162340 4.509823 3.915324 1.691029 4.049313 3.817619 3.237294 5.815731 6.525406 5.464956 0.000000 5.158372 3.279001 3.848535 4.600526 4.112533 2.327086 4.052806 4.433672 3.912171 6.228177 6.876482 5.767132 0.962392 0.000000 4.208253 2.947513 3.556111 4.587190 4.120982 2.128265 4.008955 3.324974 2.972838 5.529511 6.162599 5.299794 0.973774 1.544971 0.000000 2.157354 3.426759 4.250429 3.698530 3.701310 3.354249 3.054728 1.554226 2.133566 3.485434 3.853033 3.559863 3.482504 3.876501 2.749812 0.000000 3.254182 3.558068 4.254349 4.660866 4.438188 3.173270 4.013949 2.352329 2.595241 4.725497 5.188272 4.778035 2.761934 3.263166 1.840704 1.399308 0.000000 2.682992 3.340412 4.288909 2.840853 3.008275 3.188832 1.983534 2.390220 2.599067 3.559107 3.904275 3.256640 3.300853 3.382384 2.815079 1.410008 2.292686 0.000000 2.585524 4.691481 5.483292 4.519143 4.727884 4.704655 3.877407 2.344050 3.213977 3.672267 3.719372 3.973680 4.785564 5.125009 3.976580 1.363005 2.325512 2.307723 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:1.4519,.299,-.9177;-.6627,-1.9648,-.9046;-.8507,-2.5439,-1.6503;1.4454,-1.8515,1.1424;.8085,-2.2475,.5272;-1.5337,-1.7371,-.4857;.9403,-1.1328,1.5519;.46,.4519,-1.0673;.0393,-.4459,-1.1535;2.8662,-.2733,-.5307;3.5288,.3112,-.1497;2.5984,-.9218,.1631;-2.8665,-.9412,.1849;-3.0882,-1.0702,1.1125;-2.6208,-.0029,.0978;-.1922,1.2865,.0701;-1.5351,1.4305,-.2957;-.1084,.5241,1.2533;.5045,2.4554,.1487; 1.1837722 1.0142211 0.6937328 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= 1.46D-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 -707.070968956697 -707.070968957 1 7.049433699028e+02 -2.827357614794e+03 8.407427296008e+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 7.6340 162.41 0.0365 0.000 41 42 0.69311 -706.790424066 2 Singlet-A 7.9885 155.20 0.0750 0.000 40 42 0.66390 40 43 -0.20477 3 Singlet-A 8.1572 151.99 0.0308 0.000 39 42 0.62629 39 43 0.25663 41 43 -0.14187 4 Singlet-A 8.3315 148.81 0.0497 0.000 38 42 0.65739 38 44 0.14822 41 43 0.14660 5 Singlet-A 8.4889 146.05 0.0320 0.000 38 42 -0.13729 39 42 0.19581 41 43 0.63658 41 44 -0.10957 6 Singlet-A 8.8048 140.81 0.0301 0.000 36 42 0.37309 37 42 0.30693 39 42 -0.16240 39 43 0.42925 41 43 0.14588 7 Singlet-A 8.8701 139.78 0.0011 0.000 36 42 -0.23507 37 42 0.61131 39 43 -0.16151 40 43 -0.12816 8 Singlet-A 8.8999 139.31 0.0069 0.000 36 42 0.48082 39 42 0.16364 39 43 -0.40895 40 43 0.11766 40 44 0.12719 9 Singlet-A 8.9196 139.00 0.0032 0.000 36 42 -0.20935 40 42 0.20315 40 43 0.46250 40 44 0.35543 41 44 0.21040 10 Singlet-A 8.9784 138.09 0.0029 0.000 36 42 0.12608 40 43 -0.14754 41 43 0.10898 41 44 0.64963 11 Singlet-A 9.2331 134.28 0.0076 0.000 32 42 0.10369 34 42 -0.10233 35 42 0.66147 12 Singlet-A 9.3266 132.94 0.0049 0.000 34 42 -0.21236 38 43 0.13607 40 43 -0.36738 40 44 0.50667 13 Singlet-A 9.3620 132.43 0.0060 0.000 34 42 0.32778 35 42 0.14130 38 43 -0.14560 40 43 -0.14879 40 44 0.19247 41 45 0.46890 41 46 0.14388 41 47 -0.13600 14 Singlet-A 9.4030 131.86 0.0074 0.000 34 42 0.44062 38 43 -0.23855 40 44 0.11058 41 45 -0.41309 41 46 -0.11119 41 47 0.10778 15 Singlet-A 9.4664 130.97 0.0044 0.000 34 42 0.34196 38 43 0.58694 16 Singlet-A 9.5561 129.74 0.0077 0.000 38 42 -0.12809 38 43 0.18053 38 44 0.55988 39 44 0.27509 17 Singlet-A 9.5842 129.36 0.0062 0.000 36 43 -0.14319 37 43 -0.26353 38 44 -0.24539 39 43 0.13499 39 44 0.54738 18 Singlet-A 9.6384 128.64 0.0026 0.000 32 42 0.14955 36 43 0.28965 37 43 0.52772 39 44 0.27252 19 Singlet-A 9.6496 128.49 0.0083 0.000 31 42 0.13086 32 42 0.46205 33 42 0.11400 35 42 -0.10423 36 43 0.29681 37 43 -0.31004 38 44 0.11381 20 Singlet-A 9.7146 127.63 0.0260 0.000 31 42 -0.10756 32 42 -0.19791 33 42 -0.38817 36 43 0.46652 37 43 -0.16849 PT2217.500S Fri Apr 21 22:39:05 2023 -24.65958 -24.65622 -24.64597 -19.19283 -19.17274 -19.16013 -19.15896 -19.14260 -6.87803 -1.21452 -1.17232 -1.16791 -1.09268 -1.06300 -1.04904 -1.04502 -1.02978 -0.61099 -0.60324 -0.58610 -0.57364 -0.56943 -0.55587 -0.53460 -0.51617 -0.50692 -0.47524 -0.45088 -0.43391 -0.42664 -0.41858 -0.41587 -0.41444 -0.40023 -0.39302 -0.38163 -0.37866 -0.37070 -0.35699 -0.35497 -0.33696 -0.02516 0.00315 0.01880 0.03708 0.05258 0.06703 0.08051 0.09018 0.09638 0.11641 0.12360 0.13567 0.13753 0.14285 0.15109 0.16025 0.16139 0.17388 0.18485 0.19008 0.20937 0.21111 0.21615 0.21886 0.22592 0.23560 0.23801 0.24844 0.25211 0.25687 0.26389 0.27349 0.27630 0.28080 0.30052 0.30720 0.31918 0.32882 0.34064 0.34326 0.36744 0.37610 0.38107 0.40354 0.40567 0.42968 0.45955 0.46723 0.47977 0.48895 0.49623 0.51140 0.51588 0.52301 0.53332 0.54379 0.55247 0.56451 0.58289 0.60007 0.61309 0.62892 0.66910 0.75955 0.88265 0.91924 0.92323 0.93075 0.95721 0.96262 0.97905 0.99651 1.00049 1.01656 1.02998 1.03564 1.04815 1.05707 1.06428 1.12498 1.13636 1.19445 1.20824 1.23682 1.24684 1.28223 1.28624 1.30155 1.31194 1.32763 1.35551 1.37148 1.37253 1.38135 1.38397 1.39116 1.41241 1.41647 1.42959 1.43640 1.45025 1.47055 1.47799 1.49889 1.52411 1.53789 1.57287 1.58975 1.59621 1.63904 1.66161 1.69631 1.72153 1.73380 1.76364 1.78558 1.81795 1.92884 1.96951 1.98764 1.99191 2.01106 2.04376 2.06983 2.10696 2.16412 2.19465 2.23266 2.26051 2.26888 2.29559 2.33414 2.38767 2.41190 2.50518 2.52313 2.54663 2.58119 2.64398 2.65158 2.69290 2.74747 2.79988 2.81222 3.04349 3.08557 3.09394 3.10587 3.10739 3.12867 3.15200 3.17964 3.20546 3.26367 3.27565 3.28544 3.31251 3.33756 3.39052 3.63470 3.65252 3.68448 3.70447 3.73105 3.76811 3.79268 3.79551 3.81245 3.82572 3.83280 3.85110 3.86361 3.87506 3.88836 3.89730 3.90629 3.96006 3.98116 4.07352 4.25114 4.26378 4.38643 4.62927 4.64745 4.95844 4.97000 4.97974 5.02053 5.06869 5.30116 5.34494 5.38863 5.42362 5.44223 5.58991 5.60726 5.61168 5.62852 5.67995 6.30790 6.32066 6.34247 6.39884 6.41634 6.45922 6.46512 6.61177 6.63714 14.55419 49.83919 49.85385 49.87118 49.89270 49.94946 66.81700 66.82847 66.84439 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 0.498886 -0.766871 0.304245 -0.505719 0.303193 0.427640 0.254069 -0.761367 0.436546 -0.657257 0.288961 0.365916 -0.576757 0.269767 0.299687 0.899276 -0.375439 -0.413163 -0.291613 -0.00000 -0.1897 -3.6830 -0.4813 3.7192 -48.1905 -59.1526 -52.9174 7.4801 -2.6482 4.3789 5.2297 -5.7325 0.5028 7.4801 -2.6482 4.3789 24.0170 -23.7396 -2.0264 -13.9801 14.5741 23.2008 -15.9423 -7.2526 -16.2013 2.8809 -816.3662 -717.7542 -238.8126 49.1437 -26.3034 27.7438 51.7036 -2.2592 24.3980 -281.9371 -185.8771 -143.3778 -8.3126 -10.7595 27.6487 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-043 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.070969 RMSD=3.865e-09 PG=C01 [X(B1F3H10O5)] 0 -1.1263792636 0.9021805438 -0.9625189468 0 1.1949389053 1.7523228864 0.9044111443 0 1.686702965 2.5763993313 0.8276779625 0 -1.4315361328 1.0086383541 1.9979727792 0 -0.5851302504 1.4773927054 1.9292812517 0 1.8513340852 1.0408553121 1.1256447921 0 -1.1893609576 0.0872175249 1.8200163365 0 -0.1708141701 0.5765605703 -1.0652733333 0 0.3849728346 1.1086364901 -0.434013911 0 -2.4892734996 1.4933640728 -0.442369776 0 -3.3161520206 1.0586208551 -0.6728249428 0 -2.353603251 1.3918880602 0.5297877362 0 2.7799267602 -0.3718923892 1.1635780291 0 2.7230226679 -0.9657484646 1.9187571844 0 2.4357420498 -0.8739549306 0.4035080852 0 -0.0309678278 -0.9500580273 -0.8093465827 0 1.3222297535 -1.2405266026 -1.0156135727 0 -0.3589519008 -1.1823921772 0.5421598251 0 -0.8842133909 -1.5726035973 -1.6708522148 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:-1.1264,.9022,-.9625;1.1949,1.7523,.9044;1.6867,2.5764,.8277;-1.4315,1.0086,1.998;-.5851,1.4774,1.9293;1.8513,1.0409,1.1256;-1.1894,.0872,1.82;-.1708,.5766,-1.0653;.385,1.1086,-.434;-2.4893,1.4934,-.4424;-3.3162,1.0586,-.6728;-2.3536,1.3919,.5298;2.7799,-.3719,1.1636;2.723,-.9657,1.9188;2.4357,-.874,.4035;-.031,-.9501,-.8093;1.3222,-1.2405,-1.0156;-.359,-1.1824,.5422;-.8842,-1.5726,-1.6709; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF3 #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/ CONF3 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 41 574.6201922067 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) -0.0196458730 0.000000 3.097852 0.000000 3.731118 0.962716 0.000000 2.978081 2.940632 3.681152 0.000000 2.997720 2.072340 2.753647 0.969975 0.000000 3.639565 0.992968 1.572826 3.396944 2.602452 0.000000 2.900109 3.048901 3.930967 0.969192 1.519744 3.261503 0.000000 1.014737 2.669711 3.321594 3.340597 3.154443 3.017412 3.098676 0.000000 1.614350 1.691673 2.332530 3.037147 2.581133 2.141809 2.932998 0.995235 0.000000 1.574018 3.931196 4.497195 2.703523 3.041504 4.637274 2.964020 2.569784 2.899893 0.000000 2.214385 4.828958 5.439092 3.269164 3.795366 5.471537 3.417766 3.206173 3.709159 0.962205 0.000000 1.993206 3.586420 4.220886 1.775572 2.256854 4.261428 2.173089 2.823747 2.917009 0.986810 1.576022 0.000000 4.626314 2.663014 3.162340 4.509823 3.915324 1.691029 4.049313 3.817619 3.237294 5.815731 6.525406 5.464956 0.000000 5.158372 3.279001 3.848535 4.600526 4.112533 2.327086 4.052806 4.433672 3.912171 6.228177 6.876482 5.767132 0.962392 0.000000 4.208253 2.947513 3.556111 4.587190 4.120982 2.128265 4.008955 3.324974 2.972838 5.529511 6.162599 5.299794 0.973774 1.544971 0.000000 2.157354 3.426759 4.250429 3.698530 3.701310 3.354249 3.054728 1.554226 2.133566 3.485434 3.853033 3.559863 3.482504 3.876501 2.749812 0.000000 3.254182 3.558068 4.254349 4.660866 4.438188 3.173270 4.013949 2.352329 2.595241 4.725497 5.188272 4.778035 2.761934 3.263166 1.840704 1.399308 0.000000 2.682992 3.340412 4.288909 2.840853 3.008275 3.188832 1.983534 2.390220 2.599067 3.559107 3.904275 3.256640 3.300853 3.382384 2.815079 1.410008 2.292686 0.000000 2.585524 4.691481 5.483292 4.519143 4.727884 4.704655 3.877407 2.344050 3.213977 3.672267 3.719372 3.973680 4.785564 5.125009 3.976580 1.363005 2.325512 2.307723 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:1.4519,.299,-.9177;-.6627,-1.9648,-.9046;-.8507,-2.5439,-1.6503;1.4454,-1.8515,1.1424;.8085,-2.2475,.5272;-1.5337,-1.7371,-.4857;.9403,-1.1328,1.5519;.46,.4519,-1.0673;.0393,-.4459,-1.1535;2.8662,-.2733,-.5307;3.5288,.3112,-.1497;2.5984,-.9218,.1631;-2.8665,-.9412,.1849;-3.0882,-1.0702,1.1125;-2.6208,-.0029,.0978;-.1922,1.2865,.0701;-1.5351,1.4305,-.2957;-.1084,.5241,1.2533;.5045,2.4554,.1487; 1.1837722 1.0142211 0.6937328 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= 3.69D-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 -707.075013288881 -707.110094131090 -0.035080842209 -707.110280248486 -0.000186117397 -707.110554466721 -0.000274218235 -707.110569933140 -0.000015466418 -707.110570879580 -0.000000946440 -707.110570943911 -0.000000064331 -707.110570953387 -0.000000009476 -707.110570953446 -0.000000000059 -707.110570953473 -0.000000000028 -707.110570953 10 7.048285053325e+02 -2.827562766868e+03 8.410231442486e+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. PT1031.300S Fri Apr 21 22:41:14 2023 -24.65671 -24.65223 -24.64334 -19.18894 -19.17035 -19.15825 -19.15764 -19.14146 -6.86614 -1.20917 -1.16785 -1.16310 -1.08840 -1.05984 -1.04622 -1.04186 -1.02706 -0.60683 -0.59844 -0.58269 -0.57066 -0.56618 -0.55260 -0.53067 -0.51182 -0.50298 -0.47310 -0.44889 -0.43235 -0.42388 -0.41736 -0.41402 -0.41284 -0.39851 -0.39127 -0.37969 -0.37693 -0.36890 -0.35603 -0.35382 -0.33642 -0.02464 0.00308 0.01820 0.03636 0.05162 0.06646 0.07955 0.08838 0.09484 0.11502 0.12223 0.13317 0.13621 0.14178 0.14886 0.15810 0.15896 0.17121 0.18246 0.18588 0.20042 0.20660 0.21130 0.21333 0.21998 0.22622 0.23464 0.24085 0.24516 0.25007 0.25277 0.26600 0.27025 0.27578 0.29215 0.30045 0.30560 0.31247 0.32625 0.33152 0.35422 0.35897 0.37142 0.38571 0.39508 0.41286 0.42287 0.43698 0.43951 0.44874 0.45896 0.47606 0.47887 0.48427 0.49261 0.50472 0.50758 0.51132 0.52596 0.53617 0.56054 0.56620 0.57944 0.58276 0.59571 0.62101 0.63469 0.64925 0.66506 0.67590 0.68576 0.70295 0.71707 0.73303 0.74722 0.77680 0.78436 0.79196 0.79570 0.81320 0.81883 0.83399 0.84549 0.86001 0.89604 0.90032 0.90865 0.92056 0.92564 0.93918 0.95403 0.96760 0.98010 0.99047 0.99582 1.01309 1.02923 1.04717 1.05239 1.06378 1.07853 1.07879 1.08682 1.09691 1.11896 1.13672 1.14347 1.15120 1.15969 1.18208 1.18597 1.20693 1.21705 1.23057 1.23637 1.25078 1.26516 1.27679 1.29030 1.29561 1.30664 1.31492 1.32377 1.34031 1.34635 1.35578 1.36085 1.37378 1.38508 1.39660 1.41091 1.41325 1.42785 1.43506 1.44825 1.45946 1.48013 1.49394 1.50622 1.51648 1.52803 1.54002 1.54659 1.56559 1.59264 1.60973 1.63552 1.63894 1.64102 1.65559 1.66740 1.68255 1.70039 1.74369 1.76767 1.77522 1.80072 1.84050 1.86220 1.86445 1.91925 1.94960 1.97939 2.00067 2.01858 2.07970 2.08713 2.11496 2.14152 2.16691 2.20745 2.22209 2.26750 2.28819 2.32186 2.36409 2.50698 2.56078 2.56808 2.63688 2.66872 2.69126 2.70357 2.73206 2.73702 2.76975 2.78226 2.80601 2.85034 2.86426 2.91072 2.98643 3.01407 3.07456 3.12847 3.14239 3.16278 3.18285 3.23841 3.26635 3.29799 3.32127 3.33575 3.34740 3.34982 3.35633 3.39112 3.41444 3.42107 3.43738 3.44361 3.45908 3.48092 3.48295 3.49940 3.53090 3.55059 3.57917 3.62737 3.64223 3.69024 3.73549 3.76366 3.78616 3.86078 3.97917 4.00087 4.00799 4.03219 4.10008 4.11369 4.14485 4.15032 4.20145 4.21444 4.23775 4.27243 4.32135 4.33061 4.33963 4.37932 4.59105 4.60095 4.61173 4.62944 4.63872 4.66253 4.66642 4.68270 4.70534 4.72631 4.73541 4.74114 4.76176 4.78279 4.78799 4.80024 4.81446 4.82736 4.86784 4.90643 4.92179 4.93192 4.94613 4.97790 5.00883 5.02207 5.04145 5.04766 5.06314 5.08075 5.10756 5.12625 5.14537 5.16468 5.17053 5.19975 5.22677 5.23194 5.25089 5.25935 5.26412 5.29070 5.31669 5.34472 5.36934 5.38675 5.39716 5.40460 5.42342 5.43305 5.44755 5.47653 5.49574 5.53088 5.54393 5.56225 5.57571 5.59211 5.60557 5.65811 5.68990 5.70856 5.73203 5.74782 5.75265 5.76550 5.82534 5.82754 5.87199 6.08025 6.39178 6.44674 6.48548 6.48924 6.53003 6.60226 6.64385 6.64724 6.65227 6.66133 6.66436 6.72250 6.74211 6.75536 6.78102 6.82801 6.86960 6.90468 6.91331 6.92102 6.93814 6.95178 6.97179 7.00788 7.01553 7.02775 7.03746 7.07057 7.08147 7.14484 7.18770 7.24862 7.32060 7.35329 7.44102 7.47368 7.48637 7.62138 7.98100 8.02360 14.33734 14.34616 14.35721 14.36472 14.38003 14.38653 14.40252 14.41454 14.42399 14.43495 14.44121 14.44386 14.47022 14.48329 14.55876 14.64185 14.64259 14.65736 14.68598 14.77712 14.97767 15.01274 15.02048 15.05161 15.08574 16.02924 19.32147 19.34097 19.35911 19.36592 19.38357 19.40085 19.40402 19.42193 19.44103 19.47064 19.50508 19.54341 19.58589 19.60548 19.62031 49.97892 49.98319 49.99627 50.01339 50.07531 66.99648 67.06396 67.08671 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 0.478884 -0.737910 0.260148 -0.598795 0.296460 0.472442 0.297187 -0.680878 0.392168 -0.661336 0.230466 0.411920 -0.568096 0.227412 0.318339 0.976064 -0.363850 -0.430971 -0.319656 -0.00000 -0.1392 -3.6759 -0.5625 3.7213 -47.6716 -58.4762 -52.4680 7.1565 -2.5745 4.2163 5.2003 -5.6043 0.4039 7.1565 -2.5745 4.2163 23.1873 -23.3609 -1.8974 -13.5137 13.2661 21.7855 -15.0465 -7.1691 -15.7616 2.5606 -811.9809 -713.3706 -237.3569 49.5871 -25.7654 25.2877 50.2989 -2.3348 23.7048 -278.4955 -184.0071 -142.4493 -8.4379 -9.4894 26.2888 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-043 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.110571 RMSD=3.496e-09 Dipole=0.3349413,1.112259,0.8911898 Quadrupole=4.0264585,-0.1149983,-3.9114602,1.5815698,5.1100414,-3.6909588 PG=C01 [X(B1F3H10O5)] 0 -1.1263792636 0.9021805438 -0.9625189468 0 1.1949389053 1.7523228864 0.9044111443 0 1.686702965 2.5763993313 0.8276779625 0 -1.4315361328 1.0086383541 1.9979727792 0 -0.5851302504 1.4773927054 1.9292812517 0 1.8513340852 1.0408553121 1.1256447921 0 -1.1893609576 0.0872175249 1.8200163365 0 -0.1708141701 0.5765605703 -1.0652733333 0 0.3849728346 1.1086364901 -0.434013911 0 -2.4892734996 1.4933640728 -0.442369776 0 -3.3161520206 1.0586208551 -0.6728249428 0 -2.353603251 1.3918880602 0.5297877362 0 2.7799267602 -0.3718923892 1.1635780291 0 2.7230226679 -0.9657484646 1.9187571844 0 2.4357420498 -0.8739549306 0.4035080852 0 -0.0309678278 -0.9500580273 -0.8093465827 0 1.3222297535 -1.2405266026 -1.0156135727 0 -0.3589519008 -1.1823921772 0.5421598251 0 -0.8842133909 -1.5726035973 -1.6708522148