Gaussian 16 GINC-CIBELES2-197 LAMSABHI Optimization 5H2O-BF3/ CONF6 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:-.8122,1.2442,-.5041;2.1494,1.872,.0667;2.0282,2.4829,.7966;-3.0739,-.4676,.9648;-2.5468,-.7209,1.7274;2.6401,1.0974,.4294;-2.7109,-1.0002,.2458;.0286,.7689,-.8256;.8593,1.2625,-.5026;-2.1017,1.8627,.0484;-2.564,1.0943,.4613;-2.6832,2.1832,-.645;3.1479,-.4568,.9896;3.327,-.9439,.1795;2.3179,-.8368,1.3003;.0529,-.7442,-.5932;1.1574,-1.2337,-1.2416;.1333,-.9894,.7848;-1.1365,-1.2441,-1.0951; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070905/Gau-8299.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070905/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF6/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/ CONF6 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 11 13 9 16 11 12 14 15 17 18 19 1.018 1.5332 0.9595 0.9861 1.5362 0.9611 0.9656 1.7184 1.7284 1.0188 1.531 0.9872 0.96 0.962 0.9642 1.3711 1.402 1.3843 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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 106.4504 115.3701 104.0378 103.8414 108.0113 99.8773 110.3056 115.2533 114.6979 103.331 112.5712 106.1598 103.711 101.8809 103.4178 107.0849 108.8401 106.7523 110.8636 113.0668 110.0276 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 A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 6 9 11 1 6 9 11 10 13 8 10 10 13 8 10 7 4 15 13 7 4 15 13 -1 -1 -1 -1 -2 -2 -2 -2 175.9661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.1595 173.9413 169.1493 177.848 175.3564 179.9302 170.5742 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 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 19 15.2321 -115.2723 130.1756 -0.3288 -173.4374 80.9243 67.1462 -38.492 71.2897 -173.127 -34.9587 80.6246 -127.3269 119.0865 3.2012 -110.3854 171.9885 -68.1073 50.6176 -58.2743 61.6299 -179.6452 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 404 267 564.5521914652 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= 2.44D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 26 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00164 0.00278 0.00355 0.00674 0.00852 0.01197 0.01435 0.01922 0.02163 0.02613 0.02850 0.03587 0.04046 0.04325 0.04877 0.06053 0.06589 0.07220 0.07662 0.07762 0.08739 0.09440 0.10679 0.11262 0.12328 0.12809 0.14600 0.14977 0.15800 0.17011 0.19400 0.23032 0.25277 0.25448 0.33022 0.38819 0.42907 0.43916 0.45913 0.49118 0.49922 0.50202 0.54460 0.54810 0.55025 0.55199 0.55496 0.55629 0.92165 1.67798 -1.27132603e-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 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.91103 2.97899 1.81740 1.86783 2.98580 1.81906 1.83716 3.26279 3.27149 1.91184 2.89636 1.86779 1.81834 1.82060 1.83670 2.59327 2.68101 2.63696 1.87175 2.12364 1.83735 1.84120 2.05892 1.74562 1.92761 1.98569 1.97661 1.83270 2.06984 1.86388 1.95952 1.75231 1.82732 1.87947 1.88312 1.85800 1.93157 1.99521 1.91163 3.05510 2.88029 3.01025 2.93649 3.09229 3.03354 3.17775 2.94247 -0.01982 -2.24342 2.08427 -0.13933 -2.54435 1.85279 1.50957 -0.37647 1.57155 -2.56284 -0.35471 1.79409 -2.24912 1.96587 -0.03327 -2.10148 3.00425 -1.19341 0.85723 -1.05879 1.02674 3.07738 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00003 -0.00002 0.00002 -0.00000 -0.00002 0.00003 -0.00001 -0.00003 0.00003 -0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00003 -0.00009 -0.00000 -0.00001 -0.00003 0.00003 0.00001 0.00022 0.00009 0.00000 0.00010 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00005 -0.00003 -0.00005 -0.00038 -0.00021 -0.00025 -0.00014 -0.00004 0.00020 -0.00009 -0.00007 -0.00010 -0.00041 -0.00010 -0.00010 -0.00001 -0.00011 -0.00010 -0.00000 -0.00000 0.00005 0.00005 -0.00000 0.00006 -0.00037 0.00046 -0.00002 0.00002 0.00052 0.00017 0.00039 0.00044 0.00028 0.00007 -0.00009 -0.00035 -0.00021 0.00045 0.00060 -0.00012 -0.00060 0.00022 -0.00026 -0.00004 0.00039 -0.00004 0.00040 0.00001 0.00001 0.00001 0.00016 0.00016 0.00015 -0.00004 0.00037 0.00001 -0.00004 0.00014 -0.00002 -0.00001 0.00001 0.00022 -0.00001 0.00016 -0.00001 0.00001 -0.00001 -0.00001 0.00005 -0.00015 0.00004 -0.00000 -0.00015 0.00026 0.00015 -0.00011 0.00021 -0.00012 0.00000 -0.00004 0.00022 0.00036 0.00007 0.00036 0.00021 0.00011 0.00001 0.00005 -0.00003 0.00000 -0.00008 0.00005 -0.00004 -0.00001 -0.00016 -0.00021 -0.00007 -0.00017 0.00001 -0.00032 0.00006 0.00021 0.00017 0.00032 0.00020 -0.00010 0.00021 -0.00009 -0.00005 0.00042 -0.00026 0.00021 0.00015 -0.00032 -0.00003 -0.00050 -0.00023 -0.00019 -0.00012 -0.00043 -0.00039 -0.00032 -0.00007 0.00028 0.00001 -0.00004 0.00011 0.00001 0.00000 0.00023 0.00032 -0.00001 0.00025 -0.00002 -0.00000 -0.00000 -0.00002 0.00004 -0.00020 0.00001 -0.00005 -0.00053 0.00005 -0.00010 -0.00025 0.00017 0.00008 -0.00009 -0.00011 0.00011 -0.00005 -0.00004 0.00026 0.00020 0.00001 -0.00009 0.00004 -0.00003 0.00006 -0.00003 0.00005 0.00002 -0.00038 0.00030 -0.00023 -0.00005 0.00035 0.00018 0.00008 0.00050 0.00050 0.00023 0.00023 -0.00015 -0.00030 0.00065 0.00051 -0.00017 -0.00018 -0.00005 -0.00005 0.00011 0.00007 -0.00007 -0.00011 -0.00022 -0.00017 -0.00011 -0.00027 -0.00023 -0.00017 1.91096 2.97927 1.81741 1.86779 2.98591 1.81907 1.83716 3.26302 3.27181 1.91183 2.89662 1.86777 1.81834 1.82060 1.83668 2.59331 2.68081 2.63697 1.87170 2.12311 1.83740 1.84109 2.05868 1.74578 1.92770 1.98561 1.97650 1.83282 2.06979 1.86384 1.95978 1.75251 1.82733 1.87938 1.88316 1.85797 1.93163 1.99518 1.91168 3.05512 2.87991 3.01055 2.93626 3.09224 3.03389 3.17793 2.94255 -0.01932 -2.24293 2.08450 -0.13910 -2.54450 1.85249 1.51023 -0.37597 1.57137 -2.56302 -0.35475 1.79404 -2.24901 1.96594 -0.03335 -2.10158 3.00403 -1.19358 0.85712 -1.05906 1.02651 3.07721 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000013 0.001175 0.000301 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.515230e-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 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 11 13 9 16 11 12 14 15 17 18 19 1.0113 1.5764 0.9617 0.9884 1.58 0.9626 0.9722 1.7266 1.7312 1.0117 1.5327 0.9884 0.9622 0.9634 0.9719 1.3723 1.4187 1.3954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 107.2435 121.6755 105.2724 105.4928 117.9677 100.0166 110.4442 113.7719 113.2517 105.0061 118.5931 106.7923 112.2723 100.4 104.6979 107.6855 107.8949 106.4554 110.6707 114.3173 109.5283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 8 2 2 4 8 2 2 1 6 9 11 1 6 9 10 13 8 10 10 13 8 7 4 15 13 7 4 15 -1 -1 -1 -1 -2 -2 -2 175.0443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 165.0282 172.4746 168.2488 177.1752 173.8092 182.0717 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 -1.1357 -128.5387 119.4199 -7.9831 -145.7806 106.1569 86.4922 -21.5702 90.0429 -146.8401 -20.3231 102.7939 -128.865 112.6358 -1.9065 -120.4057 172.1307 -68.3774 49.1157 -60.664 58.8279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0184924361 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:-.8122,1.2442,-.5041;2.1493,1.872,.0667;2.0282,2.4829,.7966;-3.0739,-.4676,.9648;-2.5468,-.7209,1.7274;2.6401,1.0974,.4294;-2.7108,-1.0002,.2458;.0286,.7689,-.8256;.8593,1.2625,-.5026;-2.1017,1.8627,.0484;-2.564,1.0943,.4613;-2.6832,2.1832,-.645;3.1479,-.4568,.9896;3.327,-.9439,.1795;2.3179,-.8368,1.3003;.0528,-.7442,-.5932;1.1574,-1.2337,-1.2416;.1333,-.9894,.7848;-1.1365,-1.2441,-1.0951; 0.000000 3.080647 0.000000 3.360573 0.959483 0.000000 3.194310 5.793374 5.896213 0.000000 3.442355 5.615539 5.662184 0.961054 0.000000 3.579214 0.986084 1.558471 5.948608 5.647490 0.000000 3.033900 5.648252 5.907032 0.965556 1.516548 5.750274 0.000000 1.017963 2.551570 3.093130 3.789499 3.920414 2.915907 3.432504 0.000000 1.671543 1.536177 2.131549 4.540584 4.528556 2.016697 4.292506 1.018818 0.000000 1.533222 4.251135 4.242705 2.686139 3.113168 4.818257 2.933578 2.549272 3.071076 0.000000 2.005856 4.793369 4.809242 1.718450 2.213145 5.204191 2.110598 2.912699 3.560400 0.987246 0.000000 2.098200 4.894601 4.936120 3.125865 3.752408 5.538121 3.305771 3.063831 3.662964 0.960049 1.556897 0.000000 4.561395 2.696694 3.151626 6.221866 5.748287 1.728371 5.930668 3.811412 3.228059 5.815867 5.942272 6.606303 0.000000 4.731530 3.054282 3.716212 6.466456 6.078343 2.168181 6.038432 3.850037 3.379776 6.112679 6.239965 6.825014 0.962037 0.000000 4.169325 2.981190 3.370107 5.414852 4.884735 2.145511 5.140681 3.512553 3.128071 5.327974 5.316556 6.157549 0.964230 1.511875 0.000000 2.170262 3.416919 4.030826 3.504384 3.484790 3.336306 2.899571 1.531013 2.164598 3.442371 3.367505 4.007308 3.488128 3.369991 2.953684 0.000000 3.250058 3.512956 4.327268 4.833086 4.774747 3.228691 4.150889 2.336084 2.620286 4.676892 4.708275 5.175035 3.089304 2.609740 2.822294 1.371085 0.000000 2.746661 3.573208 3.955685 3.254375 2.853631 3.281011 2.894766 2.386606 2.693632 3.697581 3.423719 4.476893 3.068105 3.250850 2.249769 1.401990 2.283561 0.000000 2.577980 4.675082 5.242484 2.932468 3.198237 4.697762 2.082299 2.341380 3.258392 3.448342 3.150846 3.786935 4.829238 4.651605 4.223319 1.384303 2.298577 2.282805 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:-.8599,1.1749,-.6071;2.1012,1.8913,-.1502;1.9815,2.5887,.4978;-3.0936,-.3538,1.0891;-2.5574,-.5047,1.8722;2.6018,1.1724,.3025;-2.7326,-.9704,.4396;-.0181,.6688,-.8745;.8113,1.2054,-.6249;-2.1496,1.8489,-.1243;-2.6016,1.1355,.3871;-2.7401,2.0749,-.8468;3.1278,-.2948,1.0495;3.3037,-.879,.3057;2.304,-.6384,1.4141;.0211,-.8025,-.453;1.1238,-1.362,-1.0454;.1161,-.8709,.9441;-1.1685,-1.3704,-.8756; 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0.000000 3.127771 0.000000 3.521056 0.961727 0.000000 3.229945 5.886276 6.202006 0.000000 3.744601 6.029997 6.296977 0.962606 0.000000 3.590912 0.988414 1.570175 5.965070 5.979861 0.000000 2.986473 5.572648 6.028179 0.972182 1.540032 5.600282 0.000000 1.011272 2.586025 3.219255 3.819676 4.255611 2.958038 3.356087 0.000000 1.661609 1.580019 2.239917 4.578299 4.887139 2.072717 4.195467 1.011702 0.000000 1.576413 4.342746 4.461150 2.689533 3.270470 4.831964 2.925393 2.584684 3.102989 0.000000 2.066121 4.901925 5.083389 1.726593 2.338083 5.231261 2.123718 2.966637 3.612595 0.988392 0.000000 2.205188 5.009557 5.114367 3.163129 3.880015 5.598434 3.429890 3.180108 3.744847 0.962224 1.565988 0.000000 4.472633 2.694537 3.200607 6.045417 5.856036 1.731200 5.595675 3.797783 3.239380 5.674122 5.792781 6.542387 0.000000 4.938538 3.187506 3.837181 6.528948 6.388629 2.278050 5.961015 4.131728 3.649874 6.266585 6.371977 7.092894 0.963420 0.000000 3.944407 2.940704 3.488488 5.153930 4.938381 2.132888 4.692633 3.344137 3.011289 5.073001 5.064318 5.965861 0.971939 1.532321 0.000000 2.149740 3.398867 4.146923 3.487378 3.764066 3.322408 2.759565 1.532690 2.144053 3.435791 3.376104 4.118919 3.411195 3.577031 2.712774 0.000000 3.243397 3.501489 4.407627 4.796456 5.035467 3.272422 3.988787 2.347398 2.626838 4.691265 4.724202 5.311996 3.159897 2.952308 2.709995 1.372298 0.000000 2.721222 3.490681 4.056845 3.316310 3.220296 3.150407 2.800629 2.387098 2.644830 3.661995 3.434408 4.530554 2.803936 3.216467 1.893327 1.418728 2.295757 0.000000 2.545822 4.680799 5.373774 2.780398 3.265380 4.695799 1.876528 2.346917 3.248750 3.396932 3.079604 3.891667 4.737141 4.863732 3.951371 1.395420 2.325403 2.298591 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:-.8172,1.2159,-.5977;2.2256,1.8076,-.1798;2.2749,2.6174,.3366;-3.0929,-.4148,1.0131;-2.8567,-.676,1.909;2.6418,1.0909,.3587;-2.5607,-.9809,.4287;.001,.7166,-.9203;.8431,1.2151,-.6638;-2.1125,1.8792,.0082;-2.5881,1.1424,.464;-2.7438,2.2886,-.5916;2.9495,-.389,1.2026;3.396,-1.039,.6491;2.0436,-.7277,1.2989;.0241,-.7606,-.5122;1.0809,-1.3543,-1.1556;.1963,-.8215,.8948;-1.2237,-1.2843,-.8526; 1.4611367 0.7534684 0.6473301 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= 2.26D-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 -3.01993592e-01 1.10325631e+00 6.13257274e-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 0.002790188 -0.002230868 -0.000776107 0.000257580 0.000466255 -0.001829114 0.000569025 0.002795556 0.002058779 -0.000990739 0.002995316 0.000003673 0.001124586 -0.001708751 0.003192858 0.001790274 -0.000746349 0.001654798 0.002417381 -0.003282429 -0.003854086 0.000090941 0.002897457 -0.000001001 -0.002765763 -0.002199920 -0.000954104 0.000904742 0.000793418 0.000464412 -0.002009043 -0.000789567 0.000930818 -0.002341550 0.002172852 -0.001412793 0.000678587 0.002862884 0.000073904 0.000961931 -0.002661286 -0.002786859 -0.004270354 -0.002252738 0.001177980 -0.000588281 0.002131583 -0.003232328 0.008444170 -0.001766371 -0.002290958 0.002001391 0.001198075 0.008359352 -0.009065067 -0.000675116 -0.000779224 0.009065067 0.002764347 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.070675271812 -707.070677432332 -0.000002160520 -707.070677424847 0.000000007485 -707.070677466196 -0.000000041349 -707.070677467261 -0.000000001065 -707.070677467289 -0.000000000028 -707.070677467304 -0.000000000015 -707.070677467 7 7.049481081990e+02 -2.808774258275e+03 8.316133227980e+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) PT7288.500S Fri Apr 21 22:29:38 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 0.525106 -0.671700 0.273425 -0.534214 0.260795 0.399363 0.283700 -0.839041 0.531703 -0.693324 0.418703 0.284541 -0.514750 0.261755 0.276157 0.822099 -0.342950 -0.393908 -0.347459 -0.00000 -24.65758 -24.65612 -24.64616 -19.18352 -19.15794 -19.15392 -19.15192 -19.14826 -6.87611 -1.21347 -1.17167 -1.16576 -1.08349 -1.05152 -1.04661 -1.03568 -1.03161 -0.60945 -0.60020 -0.57401 -0.56783 -0.56085 -0.55819 -0.53715 -0.51395 -0.50606 -0.45751 -0.44836 -0.43744 -0.42508 -0.41537 -0.41260 -0.40845 -0.39527 -0.39162 -0.38004 -0.37618 -0.35739 -0.35133 -0.34535 -0.34114 -0.01885 0.00234 0.01771 0.03508 0.04761 0.07422 0.08262 0.09238 0.10529 0.11773 0.12940 0.13232 0.14145 0.15205 0.15449 0.16565 0.16838 0.17057 0.18076 0.18514 0.18888 0.19994 0.20826 0.22050 0.23000 0.23455 0.24625 0.25293 0.25739 0.26306 0.26851 0.27731 0.28334 0.29203 0.29708 0.30884 0.32545 0.33136 0.33836 0.34480 0.36257 0.36862 0.37568 0.38147 0.40726 0.42174 0.45003 0.46140 0.46583 0.48957 0.49535 0.49778 0.51013 0.53281 0.54345 0.54522 0.55975 0.56237 0.58712 0.59782 0.61062 0.63291 0.66467 0.75355 0.90731 0.92058 0.92336 0.93551 0.95246 0.95499 0.97759 0.98126 0.99170 1.00713 1.02043 1.05619 1.06018 1.06454 1.07821 1.08693 1.14694 1.21115 1.22342 1.23300 1.23560 1.25737 1.28446 1.29804 1.31639 1.32227 1.34048 1.34765 1.37288 1.37548 1.38423 1.39798 1.40899 1.41874 1.42333 1.44255 1.44851 1.47467 1.48933 1.50834 1.53595 1.55844 1.56701 1.60264 1.60619 1.62364 1.66444 1.69999 1.71785 1.73652 1.75049 1.77760 1.84187 1.92946 1.96436 1.97749 1.99447 1.99937 2.02133 2.02532 2.10382 2.16227 2.20740 2.24013 2.27139 2.29063 2.30746 2.33044 2.37105 2.39771 2.48476 2.52809 2.53884 2.57759 2.64960 2.66527 2.68659 2.70070 2.78735 2.82007 3.07192 3.07437 3.09676 3.09933 3.11276 3.16619 3.16630 3.20202 3.23229 3.24775 3.27401 3.27885 3.29747 3.30511 3.42304 3.62280 3.65299 3.68444 3.70748 3.73619 3.77063 3.79359 3.80427 3.81382 3.82597 3.84049 3.85629 3.86535 3.87454 3.88183 3.89759 3.90366 3.95298 3.97952 4.07744 4.24588 4.26887 4.37811 4.63061 4.65191 4.95394 4.96676 4.97498 4.99378 5.05925 5.32055 5.34960 5.35801 5.37541 5.47577 5.59581 5.60303 5.62614 5.63268 5.73874 6.29725 6.33278 6.34091 6.38413 6.43459 6.44929 6.51874 6.59612 6.64177 14.53406 49.84087 49.85687 49.87342 49.89085 49.93578 66.81971 66.82547 66.84927 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 0.515067 -0.670863 0.275946 -0.567788 0.264841 0.400052 0.291986 -0.781833 0.516650 -0.687012 0.414090 0.286050 -0.550912 0.260535 0.286486 0.792483 -0.321535 -0.381699 -0.342545 -0.00000 -2.23639857e-01 1.09512327e+00 6.59712932e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5684 2.7835 1.6768 3.2989 -49.7783 -48.2605 -56.4858 -2.9416 0.4538 -4.0888 1.7299 3.2477 -4.9776 -2.9416 0.4538 -4.0888 13.0077 16.8376 8.8395 5.3899 6.4573 -5.0792 -21.9914 -0.1448 5.1227 15.9730 -1270.6551 -453.1124 -270.5349 -95.9864 2.5951 15.7519 -8.8523 -42.1171 -5.8783 -218.8266 -263.8879 -132.5909 -14.2702 37.2519 6.4307 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0706775 2.795E-9 1.54E-5 1.3620281,2.9007916,-4.2628197,-2.2226553,0.1867929,-2.3519856 C01 [X(B1F3H10O5)] -0.2467863 1.0162129 0.7687254 0.000024304 -0.000018242 0.000001998 0.000019629 -0.000024352 0.000011259 -0.000016262 0.000004139 0.000002975 -0.000002861 0.000000840 -0.000021195 0.000005876 0.000011257 -0.000003352 0.000008679 0.000020084 -0.000001842 -0.000008025 -0.000013620 0.000005295 -0.000007540 0.000013157 -0.000014697 -0.000004827 0.000008684 0.000017795 -0.000008196 0.000007780 -0.000021815 -0.000002260 -0.000002340 0.000013526 -0.000008258 0.000005714 0.000016562 -0.000014586 0.000014831 -0.000021158 -0.000003645 -0.000014534 0.000014752 0.000016090 -0.000013397 0.000002214 -0.000000482 0.000015056 0.000059783 0.000021626 -0.000011137 -0.000020653 -0.000004204 0.000001758 -0.000025752 -0.000015056 -0.000005679 -0.000015694 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:-.8021,1.2604,-.529;2.2272,1.8587,-.031;2.2592,2.6109,.5674;-3.0558,-.5692,.8874;-2.8193,-.9183,1.7528;2.6538,1.0971,.4327;-2.5105,-1.0617,.2509;.0265,.812,-.8963;.8582,1.2957,-.5835;-2.1123,1.8341,.1339;-2.5767,1.0454,.5071;-2.748,2.2927,-.4242;2.9842,-.4571,1.1199;3.4451,-1.0379,.5046;2.0841,-.8199,1.1741;.0746,-.6991,-.6442;1.1451,-1.2038,-1.3389;.2408,-.9034,.7498;-1.1618,-1.2063,-1.0459; Gaussian 16 GINC-CIBELES2-197 LAMSABHI Optimization 5H2O-BF3/ CONF6 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:-.8021,1.2604,-.529;2.2272,1.8587,-.031;2.2592,2.6109,.5674;-3.0558,-.5692,.8874;-2.8193,-.9183,1.7528;2.6538,1.0971,.4327;-2.5105,-1.0617,.2509;.0265,.812,-.8963;.8582,1.2957,-.5835;-2.1123,1.8341,.1339;-2.5767,1.0454,.5071;-2.748,2.2927,-.4242;2.9842,-.4571,1.1199;3.4451,-1.0379,.5046;2.0841,-.8199,1.1741;.0746,-.6991,-.6442;1.1451,-1.2038,-1.3389;.2408,-.9034,.7498;-1.1618,-1.2063,-1.0459; Optimization 5H2O-BF3/ CONF6 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/CONF6/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 11 13 9 16 11 12 14 15 17 18 19 1.0113 1.5764 0.9617 0.9884 1.58 0.9626 0.9722 1.7266 1.7312 1.0117 1.5327 0.9884 0.9622 0.9634 0.9719 1.3723 1.4187 1.3954 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 107.2435 121.6755 105.2724 105.4928 117.9677 100.0166 110.4442 113.7719 113.2517 105.0061 118.5931 106.7923 112.2723 100.4 104.6979 107.6855 107.8949 106.4554 110.6707 114.3173 109.5283 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 6 9 11 1 6 9 11 10 13 8 10 10 13 8 10 7 4 15 13 7 4 15 13 -1 -1 -1 -1 -2 -2 -2 -2 175.0443 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.0282 172.4746 168.2488 177.1752 173.8092 182.0717 168.5913 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 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 19 -1.1357 -128.5387 119.4199 -7.9831 -145.7806 106.1569 86.4922 -21.5702 90.0429 -146.8401 -20.3231 102.7939 -128.865 112.6358 -1.9065 -120.4057 172.1307 -68.3774 49.1157 -60.664 58.8279 176.321 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00057 0.00084 0.00187 0.00362 0.00494 0.00697 0.00821 0.01023 0.01448 0.01528 0.01668 0.01811 0.01992 0.02241 0.02626 0.02728 0.02838 0.03033 0.03408 0.03508 0.03855 0.04916 0.05294 0.05591 0.06405 0.07497 0.08073 0.08590 0.09615 0.09796 0.11969 0.13245 0.14115 0.18911 0.20282 0.27974 0.31581 0.34295 0.37393 0.38343 0.41264 0.45103 0.45141 0.49401 0.49518 0.53593 0.53886 0.53954 0.54121 0.87973 0.99429 Angle between quadratic step and forces= 64.77 degrees. 1 2 3 0.00212884 0.00000393 0.00000000 0.00000361 0.00000044 0.00000044 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 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.91103 2.97899 1.81740 1.86783 2.98580 1.81906 1.83716 3.26279 3.27149 1.91184 2.89636 1.86779 1.81834 1.82060 1.83670 2.59327 2.68101 2.63696 1.87175 2.12364 1.83735 1.84120 2.05892 1.74562 1.92761 1.98569 1.97661 1.83270 2.06984 1.86388 1.95952 1.75231 1.82732 1.87947 1.88312 1.85800 1.93157 1.99521 1.91163 3.05510 2.88029 3.01025 2.93649 3.09229 3.03354 3.17775 2.94247 -0.01982 -2.24342 2.08427 -0.13933 -2.54435 1.85279 1.50957 -0.37647 1.57155 -2.56284 -0.35471 1.79409 -2.24912 1.96587 -0.03327 -2.10148 3.00425 -1.19341 0.85723 -1.05879 1.02674 3.07738 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00003 -0.00002 0.00002 -0.00000 -0.00002 0.00003 -0.00001 -0.00003 0.00003 -0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -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 0.00000 0.00000 -0.00022 0.00097 0.00002 -0.00008 -0.00013 0.00002 -0.00002 -0.00014 0.00022 0.00009 0.00014 0.00002 -0.00003 -0.00004 -0.00002 0.00001 -0.00008 0.00005 -0.00009 -0.00175 0.00022 -0.00019 -0.00205 0.00046 -0.00025 -0.00005 -0.00007 -0.00018 0.00180 0.00015 0.00283 0.00050 0.00029 -0.00001 -0.00001 -0.00004 0.00002 -0.00002 0.00005 0.00018 -0.00073 0.00058 -0.00041 -0.00078 0.00068 -0.00026 0.00054 0.00202 0.00219 0.00102 0.00119 0.00033 -0.00087 0.00279 0.00159 -0.00162 0.00063 -0.00101 0.00124 0.00095 -0.00034 0.00032 -0.00097 -0.00080 -0.00078 -0.00074 -0.00125 -0.00123 -0.00119 -0.00022 0.00097 0.00002 -0.00008 -0.00013 0.00002 -0.00002 -0.00014 0.00022 0.00009 0.00014 0.00002 -0.00003 -0.00004 -0.00002 0.00001 -0.00008 0.00005 -0.00009 -0.00175 0.00022 -0.00019 -0.00205 0.00046 -0.00025 -0.00005 -0.00007 -0.00018 0.00180 0.00015 0.00283 0.00049 0.00029 -0.00001 -0.00001 -0.00004 0.00002 -0.00002 0.00005 0.00018 -0.00073 0.00058 -0.00041 -0.00078 0.00068 -0.00026 0.00054 0.00202 0.00219 0.00102 0.00119 0.00033 -0.00087 0.00279 0.00159 -0.00162 0.00063 -0.00101 0.00124 0.00095 -0.00034 0.00032 -0.00097 -0.00080 -0.00078 -0.00074 -0.00125 -0.00123 -0.00119 1.91081 2.97996 1.81742 1.86775 2.98567 1.81908 1.83714 3.26265 3.27172 1.91193 2.89650 1.86781 1.81831 1.82056 1.83668 2.59328 2.68093 2.63701 1.87166 2.12189 1.83757 1.84100 2.05687 1.74608 1.92737 1.98565 1.97655 1.83252 2.07164 1.86403 1.96235 1.75281 1.82761 1.87946 1.88311 1.85796 1.93159 1.99519 1.91168 3.05528 2.87955 3.01083 2.93609 3.09151 3.03422 3.17749 2.94301 -0.01780 -2.24123 2.08529 -0.13814 -2.54402 1.85192 1.51236 -0.37488 1.56992 -2.56221 -0.35572 1.79533 -2.24817 1.96553 -0.03296 -2.10245 3.00345 -1.19419 0.85649 -1.06003 1.02551 3.07619 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000013 0.007810 0.002129 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.787460e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 565.1604978488 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) -0.0183480377 0.000000 3.127771 0.000000 3.521056 0.961727 0.000000 3.229945 5.886276 6.202006 0.000000 3.744601 6.029997 6.296977 0.962606 0.000000 3.590912 0.988414 1.570175 5.965070 5.979861 0.000000 2.986473 5.572648 6.028179 0.972182 1.540032 5.600282 0.000000 1.011272 2.586025 3.219255 3.819676 4.255611 2.958038 3.356087 0.000000 1.661609 1.580019 2.239917 4.578299 4.887139 2.072717 4.195467 1.011702 0.000000 1.576413 4.342746 4.461150 2.689533 3.270470 4.831964 2.925393 2.584684 3.102989 0.000000 2.066121 4.901925 5.083389 1.726593 2.338083 5.231261 2.123718 2.966637 3.612595 0.988392 0.000000 2.205188 5.009557 5.114367 3.163129 3.880015 5.598434 3.429890 3.180108 3.744847 0.962224 1.565988 0.000000 4.472633 2.694537 3.200607 6.045417 5.856036 1.731200 5.595675 3.797783 3.239380 5.674122 5.792781 6.542387 0.000000 4.938538 3.187506 3.837181 6.528948 6.388629 2.278050 5.961015 4.131728 3.649874 6.266585 6.371977 7.092894 0.963420 0.000000 3.944407 2.940704 3.488488 5.153930 4.938381 2.132888 4.692633 3.344137 3.011289 5.073001 5.064318 5.965861 0.971939 1.532321 0.000000 2.149740 3.398867 4.146923 3.487378 3.764066 3.322408 2.759565 1.532690 2.144053 3.435791 3.376104 4.118919 3.411195 3.577031 2.712774 0.000000 3.243397 3.501489 4.407627 4.796456 5.035467 3.272422 3.988787 2.347398 2.626838 4.691265 4.724202 5.311996 3.159897 2.952308 2.709995 1.372298 0.000000 2.721222 3.490681 4.056845 3.316310 3.220296 3.150407 2.800629 2.387098 2.644830 3.661995 3.434408 4.530554 2.803936 3.216467 1.893327 1.418728 2.295757 0.000000 2.545822 4.680799 5.373774 2.780398 3.265380 4.695799 1.876528 2.346917 3.248750 3.396932 3.079604 3.891667 4.737141 4.863732 3.951371 1.395420 2.325403 2.298591 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:-.8172,1.2159,-.5977;2.2256,1.8076,-.1798;2.2749,2.6174,.3366;-3.0929,-.4148,1.0131;-2.8567,-.676,1.909;2.6418,1.0909,.3587;-2.5607,-.9809,.4287;.001,.7166,-.9203;.8431,1.2151,-.6638;-2.1125,1.8792,.0082;-2.5881,1.1424,.464;-2.7438,2.2886,-.5916;2.9495,-.389,1.2026;3.396,-1.039,.6491;2.0436,-.7277,1.2989;.0241,-.7606,-.5122;1.0809,-1.3543,-1.1556;.1963,-.8215,.8948;-1.2237,-1.2843,-.8526; 1.4611367 0.7534684 0.6473301 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= 2.26D-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 -707.070677467297 -707.070677467 1 7.049481087465e+02 -2.808774254870e+03 8.316133188450e+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= 2.67D+01 1.10D+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= 2.34D+00 2.58D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 2.75D-02 2.05D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 1.13D-04 1.18D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 2.26D-07 4.78D-05. 40 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.90D-10 1.56D-06. 4 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.49D-13 3.36D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 329 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.037 -0.662 57.704 -0.311 -1.430 50.733 69.855 -1.279 67.368 -0.533 -0.397 63.795 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2196.500S Fri Apr 21 22:34:14 2023 -24.65758 -24.65612 -24.64616 -19.18352 -19.15794 -19.15392 -19.15192 -19.14826 -6.87611 -1.21347 -1.17167 -1.16576 -1.08349 -1.05152 -1.04661 -1.03568 -1.03161 -0.60945 -0.60020 -0.57401 -0.56783 -0.56085 -0.55819 -0.53715 -0.51395 -0.50606 -0.45751 -0.44836 -0.43744 -0.42508 -0.41537 -0.41260 -0.40845 -0.39527 -0.39162 -0.38004 -0.37618 -0.35739 -0.35133 -0.34535 -0.34114 -0.01885 0.00234 0.01771 0.03508 0.04761 0.07422 0.08262 0.09238 0.10529 0.11773 0.12940 0.13232 0.14145 0.15205 0.15449 0.16565 0.16838 0.17057 0.18076 0.18514 0.18888 0.19994 0.20826 0.22050 0.23000 0.23455 0.24625 0.25293 0.25739 0.26306 0.26851 0.27731 0.28334 0.29203 0.29708 0.30884 0.32545 0.33136 0.33836 0.34480 0.36257 0.36862 0.37568 0.38147 0.40726 0.42174 0.45003 0.46140 0.46583 0.48957 0.49535 0.49778 0.51013 0.53281 0.54345 0.54522 0.55975 0.56237 0.58712 0.59782 0.61062 0.63291 0.66467 0.75355 0.90731 0.92058 0.92336 0.93551 0.95246 0.95499 0.97759 0.98126 0.99170 1.00713 1.02043 1.05619 1.06018 1.06454 1.07821 1.08693 1.14694 1.21115 1.22342 1.23300 1.23560 1.25737 1.28446 1.29804 1.31639 1.32227 1.34048 1.34765 1.37288 1.37548 1.38423 1.39798 1.40899 1.41874 1.42333 1.44255 1.44851 1.47467 1.48933 1.50834 1.53595 1.55844 1.56701 1.60264 1.60619 1.62364 1.66444 1.69999 1.71785 1.73652 1.75049 1.77760 1.84187 1.92946 1.96436 1.97749 1.99447 1.99937 2.02133 2.02532 2.10382 2.16227 2.20740 2.24013 2.27139 2.29063 2.30746 2.33044 2.37105 2.39771 2.48476 2.52809 2.53884 2.57759 2.64960 2.66527 2.68659 2.70070 2.78735 2.82007 3.07192 3.07437 3.09676 3.09933 3.11276 3.16619 3.16630 3.20202 3.23229 3.24775 3.27401 3.27885 3.29747 3.30511 3.42304 3.62280 3.65299 3.68444 3.70748 3.73619 3.77063 3.79359 3.80427 3.81382 3.82597 3.84048 3.85629 3.86535 3.87454 3.88183 3.89759 3.90366 3.95298 3.97952 4.07744 4.24588 4.26887 4.37811 4.63061 4.65191 4.95394 4.96676 4.97498 4.99378 5.05925 5.32055 5.34960 5.35801 5.37541 5.47577 5.59581 5.60303 5.62614 5.63268 5.73874 6.29725 6.33278 6.34091 6.38413 6.43459 6.44929 6.51874 6.59612 6.64177 14.53406 49.84087 49.85687 49.87342 49.89085 49.93578 66.81971 66.82547 66.84927 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 0.515067 -0.670863 0.275946 -0.567788 0.264841 0.400052 0.291986 -0.781833 0.516650 -0.687012 0.414090 0.286050 -0.550912 0.260535 0.286486 0.792482 -0.321535 -0.381699 -0.342545 -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 0.005136 -0.010960 0.249885 0.013128 -0.003891 0.792482 -0.321535 -0.381699 -0.342545 0.00000 -2.23639779e-01 1.09512329e+00 6.59712799e-01 6.30371469e+01 -6.62281527e-01 5.77044272e+01 -3.11279589e-01 -1.43043135e+00 5.07327093e+01 -7.3231 -5.4575 -2.0956 -0.0014 -0.0007 -0.0007 26.1758 34.1364 47.4138 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 26.1674 34.1322 47.4110 68.2270 92.7327 100.3594 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -707.0706775 1.274E-9 1.54E-5 0.1389537 0.1548023 -706.9158752 -706.914931 -706.9753078 1.3620296,2.9007909,-4.2628205,-2.2226552,0.1867936,-2.3519849 C01 [X(B1F3H10O5)] -0.2467862 1.0162129 0.7687253 1.0782685 -0.3723956 -0.2443557 -0.3841614 0.409673 0.087936 -0.3015903 0.1105563 0.3609725 -0.9490155 -0.0591774 -0.0955599 -0.0876006 -0.8821274 0.109716 -0.1229991 0.1411451 -0.5102677 0.3054738 0.0076319 -0.0382829 0.0325664 0.3044528 -0.0220936 -0.0374508 -0.0688104 0.2350794 -0.6789343 -0.1635521 0.1491544 -0.1724883 -0.7553061 0.017732 0.1653148 0.021684 -0.5853676 0.3250628 0.061007 -0.0740523 0.0539719 0.2618827 0.0451737 -0.0424541 0.0113222 0.2778715 0.3731789 -0.1595564 0.0507599 -0.1789351 0.7988381 -0.2209697 0.0484448 -0.218284 0.309647 0.48741 0.0422055 -0.1280355 0.0282338 0.2867052 0.0394122 -0.1937493 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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:-.8021,1.2604,-.529;2.2272,1.8587,-.031;2.2592,2.6109,.5674;-3.0558,-.5692,.8874;-2.8193,-.9183,1.7528;2.6538,1.0971,.4327;-2.5105,-1.0617,.2509;.0265,.812,-.8963;.8582,1.2957,-.5835;-2.1123,1.8341,.1339;-2.5767,1.0454,.5071;-2.748,2.2927,-.4242;2.9842,-.4571,1.1199;3.4451,-1.0379,.5046;2.0841,-.8199,1.1741;.0746,-.6991,-.6442;1.1451,-1.2038,-1.3389;.2408,-.9034,.7498;-1.1618,-1.2063,-1.0459; 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:-.8021,1.2604,-.529;2.2272,1.8587,-.031;2.2592,2.6109,.5674;-3.0558,-.5692,.8874;-2.8193,-.9183,1.7528;2.6538,1.0971,.4327;-2.5105,-1.0617,.2509;.0265,.812,-.8963;.8582,1.2957,-.5835;-2.1123,1.8341,.1339;-2.5767,1.0454,.5071;-2.748,2.2927,-.4242;2.9842,-.4571,1.1199;3.4451,-1.0379,.5046;2.0841,-.8199,1.1741;.0746,-.6991,-.6442;1.1451,-1.2038,-1.3389;.2408,-.9034,.7498;-1.1618,-1.2063,-1.0459; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF6 #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/ CONF6 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 41 565.1604978488 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) -0.0183480377 0.000000 3.127771 0.000000 3.521056 0.961727 0.000000 3.229945 5.886276 6.202006 0.000000 3.744601 6.029997 6.296977 0.962606 0.000000 3.590912 0.988414 1.570175 5.965070 5.979861 0.000000 2.986473 5.572648 6.028179 0.972182 1.540032 5.600282 0.000000 1.011272 2.586025 3.219255 3.819676 4.255611 2.958038 3.356087 0.000000 1.661609 1.580019 2.239917 4.578299 4.887139 2.072717 4.195467 1.011702 0.000000 1.576413 4.342746 4.461150 2.689533 3.270470 4.831964 2.925393 2.584684 3.102989 0.000000 2.066121 4.901925 5.083389 1.726593 2.338083 5.231261 2.123718 2.966637 3.612595 0.988392 0.000000 2.205188 5.009557 5.114367 3.163129 3.880015 5.598434 3.429890 3.180108 3.744847 0.962224 1.565988 0.000000 4.472633 2.694537 3.200607 6.045417 5.856036 1.731200 5.595675 3.797783 3.239380 5.674122 5.792781 6.542387 0.000000 4.938538 3.187506 3.837181 6.528948 6.388629 2.278050 5.961015 4.131728 3.649874 6.266585 6.371977 7.092894 0.963420 0.000000 3.944407 2.940704 3.488488 5.153930 4.938381 2.132888 4.692633 3.344137 3.011289 5.073001 5.064318 5.965861 0.971939 1.532321 0.000000 2.149740 3.398867 4.146923 3.487378 3.764066 3.322408 2.759565 1.532690 2.144053 3.435791 3.376104 4.118919 3.411195 3.577031 2.712774 0.000000 3.243397 3.501489 4.407627 4.796456 5.035467 3.272422 3.988787 2.347398 2.626838 4.691265 4.724202 5.311996 3.159897 2.952308 2.709995 1.372298 0.000000 2.721222 3.490681 4.056845 3.316310 3.220296 3.150407 2.800629 2.387098 2.644830 3.661995 3.434408 4.530554 2.803936 3.216467 1.893327 1.418728 2.295757 0.000000 2.545822 4.680799 5.373774 2.780398 3.265380 4.695799 1.876528 2.346917 3.248750 3.396932 3.079604 3.891667 4.737141 4.863732 3.951371 1.395420 2.325403 2.298591 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:-.8172,1.2159,-.5977;2.2256,1.8076,-.1798;2.2749,2.6174,.3366;-3.0929,-.4148,1.0131;-2.8567,-.676,1.909;2.6418,1.0909,.3587;-2.5607,-.9809,.4287;.001,.7166,-.9203;.8431,1.2151,-.6638;-2.1125,1.8792,.0082;-2.5881,1.1424,.464;-2.7438,2.2886,-.5916;2.9495,-.389,1.2026;3.396,-1.039,.6491;2.0436,-.7277,1.2989;.0241,-.7606,-.5122;1.0809,-1.3543,-1.1556;.1963,-.8215,.8948;-1.2237,-1.2843,-.8526; 1.4611367 0.7534684 0.6473301 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= 2.26D-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 -707.070677467312 -707.070677467 1 7.049481083172e+02 -2.808774256188e+03 8.316133205928e+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. PT32.800S Fri Apr 21 22:34:18 2023 -24.65758 -24.65612 -24.64616 -19.18352 -19.15794 -19.15392 -19.15192 -19.14826 -6.87611 -1.21347 -1.17167 -1.16576 -1.08349 -1.05152 -1.04661 -1.03568 -1.03161 -0.60945 -0.60020 -0.57401 -0.56783 -0.56085 -0.55819 -0.53715 -0.51395 -0.50606 -0.45751 -0.44836 -0.43744 -0.42508 -0.41537 -0.41260 -0.40845 -0.39527 -0.39162 -0.38004 -0.37618 -0.35739 -0.35133 -0.34535 -0.34114 -0.01885 0.00234 0.01771 0.03508 0.04761 0.07422 0.08262 0.09238 0.10529 0.11773 0.12940 0.13232 0.14145 0.15205 0.15449 0.16565 0.16838 0.17057 0.18076 0.18514 0.18888 0.19994 0.20826 0.22050 0.23000 0.23455 0.24625 0.25293 0.25739 0.26306 0.26851 0.27731 0.28334 0.29203 0.29708 0.30884 0.32545 0.33136 0.33836 0.34480 0.36257 0.36862 0.37568 0.38147 0.40726 0.42174 0.45003 0.46140 0.46583 0.48957 0.49535 0.49778 0.51013 0.53281 0.54345 0.54522 0.55975 0.56237 0.58712 0.59782 0.61062 0.63291 0.66467 0.75355 0.90731 0.92058 0.92336 0.93551 0.95246 0.95499 0.97759 0.98126 0.99170 1.00713 1.02043 1.05619 1.06018 1.06454 1.07821 1.08693 1.14694 1.21115 1.22342 1.23300 1.23560 1.25737 1.28446 1.29804 1.31639 1.32227 1.34048 1.34765 1.37288 1.37548 1.38423 1.39798 1.40899 1.41874 1.42333 1.44255 1.44851 1.47467 1.48933 1.50834 1.53595 1.55844 1.56701 1.60264 1.60619 1.62364 1.66444 1.69999 1.71785 1.73652 1.75049 1.77760 1.84187 1.92946 1.96436 1.97749 1.99447 1.99937 2.02133 2.02532 2.10382 2.16227 2.20740 2.24013 2.27139 2.29063 2.30746 2.33044 2.37105 2.39771 2.48476 2.52809 2.53884 2.57759 2.64960 2.66527 2.68659 2.70070 2.78735 2.82007 3.07192 3.07437 3.09676 3.09933 3.11276 3.16619 3.16630 3.20202 3.23229 3.24775 3.27401 3.27885 3.29747 3.30511 3.42304 3.62280 3.65299 3.68444 3.70748 3.73619 3.77063 3.79359 3.80427 3.81382 3.82597 3.84048 3.85629 3.86535 3.87454 3.88183 3.89759 3.90366 3.95298 3.97952 4.07744 4.24588 4.26887 4.37811 4.63061 4.65191 4.95394 4.96676 4.97498 4.99378 5.05925 5.32055 5.34960 5.35801 5.37541 5.47577 5.59581 5.60303 5.62614 5.63268 5.73874 6.29725 6.33278 6.34091 6.38413 6.43459 6.44929 6.51874 6.59612 6.64177 14.53406 49.84087 49.85687 49.87342 49.89085 49.93578 66.81971 66.82547 66.84927 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 0.515067 -0.670863 0.275946 -0.567788 0.264841 0.400052 0.291986 -0.781833 0.516650 -0.687012 0.414090 0.286050 -0.550912 0.260535 0.286486 0.792483 -0.321535 -0.381699 -0.342545 -0.00000 -0.5684 2.7835 1.6768 3.2989 -49.7783 -48.2605 -56.4858 -2.9416 0.4538 -4.0888 1.7299 3.2477 -4.9776 -2.9416 0.4538 -4.0888 13.0077 16.8376 8.8395 5.3899 6.4573 -5.0792 -21.9914 -0.1448 5.1227 15.9730 -1270.6551 -453.1124 -270.5349 -95.9864 2.5951 15.7519 -8.8523 -42.1171 -5.8783 -218.8266 -263.8879 -132.5909 -14.2702 37.2519 6.4307 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-197 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0706775 RMSD=1.726e-09 Dipole=-0.2467864,1.016213,0.7687255 Quadrupole=1.3620274,2.9007923,-4.2628197,-2.2226551,0.1867921,-2.3519864 PG=C01 [X(B1F3H10O5)] 0 -0.8021080625 1.2604060679 -0.5289848074 0 2.2272471957 1.8587066448 -0.0309958455 0 2.2592482776 2.6109413938 0.5673662265 0 -3.0557517212 -0.5691867568 0.8874278678 0 -2.8192842668 -0.9182523173 1.7527872719 0 2.6537772901 1.0971172329 0.432703191 0 -2.5104705071 -1.0617354563 0.250873336 0 0.0265391349 0.8119885611 -0.896322177 0 0.8582299285 1.2957154605 -0.5835278042 0 -2.1122983018 1.834071186 0.1338792554 0 -2.5766988352 1.0454286216 0.5070987869 0 -2.7479609596 2.2926575857 -0.4242490539 0 2.9841567579 -0.4571447018 1.1198517132 0 3.445092426 -1.0378663434 0.5046454715 0 2.084088301 -0.8199100333 1.1741012867 0 0.074570456 -0.6990666422 -0.6442432363 0 1.1450731296 -1.203779528 -1.3388589398 0 0.2408035029 -0.9033981798 0.7498173953 0 -1.1617966163 -1.2063059453 -1.0458667798 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:-.8021,1.2604,-.529;2.2272,1.8587,-.031;2.2592,2.6109,.5674;-3.0558,-.5692,.8874;-2.8193,-.9183,1.7528;2.6538,1.0971,.4327;-2.5105,-1.0617,.2509;.0265,.812,-.8963;.8582,1.2957,-.5835;-2.1123,1.8341,.1339;-2.5767,1.0454,.5071;-2.748,2.2927,-.4242;2.9842,-.4571,1.1199;3.4451,-1.0379,.5046;2.0841,-.8199,1.1741;.0746,-.6991,-.6442;1.1451,-1.2038,-1.3389;.2408,-.9034,.7498;-1.1618,-1.2063,-1.0459; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF6 #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/ CONF6 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 41 565.1604978488 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) -0.0183480377 0.000000 3.127771 0.000000 3.521056 0.961727 0.000000 3.229945 5.886276 6.202006 0.000000 3.744601 6.029997 6.296977 0.962606 0.000000 3.590912 0.988414 1.570175 5.965070 5.979861 0.000000 2.986473 5.572648 6.028179 0.972182 1.540032 5.600282 0.000000 1.011272 2.586025 3.219255 3.819676 4.255611 2.958038 3.356087 0.000000 1.661609 1.580019 2.239917 4.578299 4.887139 2.072717 4.195467 1.011702 0.000000 1.576413 4.342746 4.461150 2.689533 3.270470 4.831964 2.925393 2.584684 3.102989 0.000000 2.066121 4.901925 5.083389 1.726593 2.338083 5.231261 2.123718 2.966637 3.612595 0.988392 0.000000 2.205188 5.009557 5.114367 3.163129 3.880015 5.598434 3.429890 3.180108 3.744847 0.962224 1.565988 0.000000 4.472633 2.694537 3.200607 6.045417 5.856036 1.731200 5.595675 3.797783 3.239380 5.674122 5.792781 6.542387 0.000000 4.938538 3.187506 3.837181 6.528948 6.388629 2.278050 5.961015 4.131728 3.649874 6.266585 6.371977 7.092894 0.963420 0.000000 3.944407 2.940704 3.488488 5.153930 4.938381 2.132888 4.692633 3.344137 3.011289 5.073001 5.064318 5.965861 0.971939 1.532321 0.000000 2.149740 3.398867 4.146923 3.487378 3.764066 3.322408 2.759565 1.532690 2.144053 3.435791 3.376104 4.118919 3.411195 3.577031 2.712774 0.000000 3.243397 3.501489 4.407627 4.796456 5.035467 3.272422 3.988787 2.347398 2.626838 4.691265 4.724202 5.311996 3.159897 2.952308 2.709995 1.372298 0.000000 2.721222 3.490681 4.056845 3.316310 3.220296 3.150407 2.800629 2.387098 2.644830 3.661995 3.434408 4.530554 2.803936 3.216467 1.893327 1.418728 2.295757 0.000000 2.545822 4.680799 5.373774 2.780398 3.265380 4.695799 1.876528 2.346917 3.248750 3.396932 3.079604 3.891667 4.737141 4.863732 3.951371 1.395420 2.325403 2.298591 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:-.8172,1.2159,-.5977;2.2256,1.8076,-.1798;2.2749,2.6174,.3366;-3.0929,-.4148,1.0131;-2.8567,-.676,1.909;2.6418,1.0909,.3587;-2.5607,-.9809,.4287;.001,.7166,-.9203;.8431,1.2151,-.6638;-2.1125,1.8792,.0082;-2.5881,1.1424,.464;-2.7438,2.2886,-.5916;2.9495,-.389,1.2026;3.396,-1.039,.6491;2.0436,-.7277,1.2989;.0241,-.7606,-.5122;1.0809,-1.3543,-1.1556;.1963,-.8215,.8948;-1.2237,-1.2843,-.8526; 1.4611367 0.7534684 0.6473301 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= 2.26D-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 -707.070677467311 -707.070677467 1 7.049481083172e+02 -2.808774256188e+03 8.316133205928e+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 7.9000 156.94 0.0438 0.000 40 42 0.10878 41 42 0.61755 41 43 0.29026 -706.780356930 2 Singlet-A 7.9305 156.34 0.0762 0.000 40 42 0.63469 40 43 -0.23107 40 44 -0.11015 41 43 -0.10069 3 Singlet-A 8.1032 153.01 0.0693 0.000 39 42 0.62837 39 43 0.22225 4 Singlet-A 8.2172 150.88 0.0326 0.000 38 42 0.63783 38 43 -0.18559 39 43 0.12812 40 44 0.10158 5 Singlet-A 8.5656 144.75 0.0107 0.000 41 42 -0.32314 41 43 0.59031 41 44 -0.11025 6 Singlet-A 8.7744 141.30 0.0122 0.000 37 42 0.40197 38 42 0.10480 39 42 0.20462 39 43 -0.35636 40 42 0.12126 40 43 0.30642 41 44 0.12884 7 Singlet-A 8.7930 141.00 0.0024 0.000 37 42 -0.20632 39 43 0.20755 40 42 0.25060 40 43 0.51961 40 44 0.20315 8 Singlet-A 8.9179 139.03 0.0040 0.000 37 42 0.43055 38 43 0.21033 39 42 -0.18656 39 43 0.33372 40 44 -0.16765 41 44 -0.20668 41 45 0.10018 9 Singlet-A 8.9823 138.03 0.0019 0.000 37 42 0.29157 38 42 -0.17255 38 43 -0.20477 39 43 0.21523 40 43 -0.17427 40 44 0.42375 40 45 0.17712 41 44 0.16908 10 Singlet-A 9.0252 137.38 0.0069 0.000 36 42 0.44045 39 43 -0.23240 40 44 0.18799 41 43 -0.10558 41 44 -0.39319 41 45 0.13530 11 Singlet-A 9.0328 137.26 0.0007 0.000 36 42 0.53343 39 43 0.14651 40 44 -0.12436 41 44 0.35728 41 45 -0.13849 12 Singlet-A 9.0814 136.53 0.0041 0.000 38 42 0.14993 38 43 0.54895 38 45 -0.10788 40 43 -0.16007 40 44 0.30405 13 Singlet-A 9.2302 134.32 0.0034 0.000 39 44 0.60993 39 45 -0.22630 39 46 0.11574 14 Singlet-A 9.3261 132.94 0.0031 0.000 33 42 -0.11457 35 42 0.61441 38 44 0.21696 15 Singlet-A 9.3476 132.64 0.0052 0.000 35 42 -0.23474 38 43 0.17232 38 44 0.58721 38 45 0.15746 16 Singlet-A 9.4070 131.80 0.0050 0.000 33 43 -0.10595 34 42 0.66347 17 Singlet-A 9.5046 130.45 0.0011 0.000 37 43 -0.22343 41 44 0.25640 41 45 0.57067 18 Singlet-A 9.5329 130.06 0.0030 0.000 33 42 0.12309 37 43 0.62344 41 45 0.22298 19 Singlet-A 9.6372 128.65 0.0036 0.000 33 42 -0.32114 34 43 0.12000 35 42 -0.11876 36 43 0.57035 37 43 0.13263 20 Singlet-A 9.6850 128.02 0.0049 0.000 32 42 -0.10998 37 44 -0.10938 39 44 -0.12458 39 45 -0.20400 40 44 -0.20831 40 45 0.56734 PT2215.700S Fri Apr 21 22:38:56 2023 -24.65758 -24.65612 -24.64616 -19.18352 -19.15794 -19.15392 -19.15192 -19.14826 -6.87611 -1.21347 -1.17167 -1.16576 -1.08349 -1.05152 -1.04661 -1.03568 -1.03161 -0.60945 -0.60020 -0.57401 -0.56783 -0.56085 -0.55819 -0.53715 -0.51395 -0.50606 -0.45751 -0.44836 -0.43744 -0.42508 -0.41537 -0.41260 -0.40845 -0.39527 -0.39162 -0.38004 -0.37618 -0.35739 -0.35133 -0.34535 -0.34114 -0.01885 0.00234 0.01771 0.03508 0.04761 0.07422 0.08262 0.09238 0.10529 0.11773 0.12940 0.13232 0.14145 0.15205 0.15449 0.16565 0.16838 0.17057 0.18076 0.18514 0.18888 0.19994 0.20826 0.22050 0.23000 0.23455 0.24625 0.25293 0.25739 0.26306 0.26851 0.27731 0.28334 0.29203 0.29708 0.30884 0.32545 0.33136 0.33836 0.34480 0.36257 0.36862 0.37568 0.38147 0.40726 0.42174 0.45003 0.46140 0.46583 0.48957 0.49535 0.49778 0.51013 0.53281 0.54345 0.54522 0.55975 0.56237 0.58712 0.59782 0.61062 0.63291 0.66467 0.75355 0.90731 0.92058 0.92336 0.93551 0.95246 0.95499 0.97759 0.98126 0.99170 1.00713 1.02043 1.05619 1.06018 1.06454 1.07821 1.08693 1.14694 1.21115 1.22342 1.23300 1.23560 1.25737 1.28446 1.29804 1.31639 1.32227 1.34048 1.34765 1.37288 1.37548 1.38423 1.39798 1.40899 1.41874 1.42333 1.44255 1.44851 1.47467 1.48933 1.50834 1.53595 1.55844 1.56701 1.60264 1.60619 1.62364 1.66444 1.69999 1.71785 1.73652 1.75049 1.77760 1.84187 1.92946 1.96436 1.97749 1.99447 1.99937 2.02133 2.02532 2.10382 2.16227 2.20740 2.24013 2.27139 2.29063 2.30746 2.33044 2.37105 2.39771 2.48476 2.52809 2.53884 2.57759 2.64960 2.66527 2.68659 2.70070 2.78735 2.82007 3.07192 3.07437 3.09676 3.09933 3.11276 3.16619 3.16630 3.20202 3.23229 3.24775 3.27401 3.27885 3.29747 3.30511 3.42304 3.62280 3.65299 3.68444 3.70748 3.73619 3.77063 3.79359 3.80427 3.81382 3.82597 3.84048 3.85629 3.86535 3.87454 3.88183 3.89759 3.90366 3.95298 3.97952 4.07744 4.24588 4.26887 4.37811 4.63061 4.65191 4.95394 4.96676 4.97498 4.99378 5.05925 5.32055 5.34960 5.35801 5.37541 5.47577 5.59581 5.60303 5.62614 5.63268 5.73874 6.29725 6.33278 6.34091 6.38413 6.43459 6.44929 6.51874 6.59612 6.64177 14.53406 49.84087 49.85687 49.87342 49.89085 49.93578 66.81971 66.82547 66.84927 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 0.515067 -0.670863 0.275946 -0.567788 0.264841 0.400052 0.291986 -0.781833 0.516650 -0.687012 0.414090 0.286050 -0.550912 0.260535 0.286486 0.792483 -0.321535 -0.381699 -0.342545 -0.00000 -0.5684 2.7835 1.6768 3.2989 -49.7783 -48.2605 -56.4858 -2.9416 0.4538 -4.0888 1.7299 3.2477 -4.9776 -2.9416 0.4538 -4.0888 13.0077 16.8376 8.8395 5.3899 6.4573 -5.0792 -21.9914 -0.1448 5.1227 15.9730 -1270.6551 -453.1124 -270.5349 -95.9864 2.5951 15.7519 -8.8523 -42.1171 -5.8783 -218.8266 -263.8879 -132.5909 -14.2702 37.2519 6.4307 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-197 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0706775 RMSD=1.726e-09 PG=C01 [X(B1F3H10O5)] 0 -0.8021080625 1.2604060679 -0.5289848074 0 2.2272471957 1.8587066448 -0.0309958455 0 2.2592482776 2.6109413938 0.5673662265 0 -3.0557517212 -0.5691867568 0.8874278678 0 -2.8192842668 -0.9182523173 1.7527872719 0 2.6537772901 1.0971172329 0.432703191 0 -2.5104705071 -1.0617354563 0.250873336 0 0.0265391349 0.8119885611 -0.896322177 0 0.8582299285 1.2957154605 -0.5835278042 0 -2.1122983018 1.834071186 0.1338792554 0 -2.5766988352 1.0454286216 0.5070987869 0 -2.7479609596 2.2926575857 -0.4242490539 0 2.9841567579 -0.4571447018 1.1198517132 0 3.445092426 -1.0378663434 0.5046454715 0 2.084088301 -0.8199100333 1.1741012867 0 0.074570456 -0.6990666422 -0.6442432363 0 1.1450731296 -1.203779528 -1.3388589398 0 0.2408035029 -0.9033981798 0.7498173953 0 -1.1617966163 -1.2063059453 -1.0458667798 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:-.8021,1.2604,-.529;2.2272,1.8587,-.031;2.2592,2.6109,.5674;-3.0558,-.5692,.8874;-2.8193,-.9183,1.7528;2.6538,1.0971,.4327;-2.5105,-1.0617,.2509;.0265,.812,-.8963;.8582,1.2957,-.5835;-2.1123,1.8341,.1339;-2.5767,1.0454,.5071;-2.748,2.2927,-.4242;2.9842,-.4571,1.1199;3.4451,-1.0379,.5046;2.0841,-.8199,1.1741;.0746,-.6991,-.6442;1.1451,-1.2038,-1.3389;.2408,-.9034,.7498;-1.1618,-1.2063,-1.0459; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF6 #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/ CONF6 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 41 565.1604978488 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) -0.0183480377 0.000000 3.127771 0.000000 3.521056 0.961727 0.000000 3.229945 5.886276 6.202006 0.000000 3.744601 6.029997 6.296977 0.962606 0.000000 3.590912 0.988414 1.570175 5.965070 5.979861 0.000000 2.986473 5.572648 6.028179 0.972182 1.540032 5.600282 0.000000 1.011272 2.586025 3.219255 3.819676 4.255611 2.958038 3.356087 0.000000 1.661609 1.580019 2.239917 4.578299 4.887139 2.072717 4.195467 1.011702 0.000000 1.576413 4.342746 4.461150 2.689533 3.270470 4.831964 2.925393 2.584684 3.102989 0.000000 2.066121 4.901925 5.083389 1.726593 2.338083 5.231261 2.123718 2.966637 3.612595 0.988392 0.000000 2.205188 5.009557 5.114367 3.163129 3.880015 5.598434 3.429890 3.180108 3.744847 0.962224 1.565988 0.000000 4.472633 2.694537 3.200607 6.045417 5.856036 1.731200 5.595675 3.797783 3.239380 5.674122 5.792781 6.542387 0.000000 4.938538 3.187506 3.837181 6.528948 6.388629 2.278050 5.961015 4.131728 3.649874 6.266585 6.371977 7.092894 0.963420 0.000000 3.944407 2.940704 3.488488 5.153930 4.938381 2.132888 4.692633 3.344137 3.011289 5.073001 5.064318 5.965861 0.971939 1.532321 0.000000 2.149740 3.398867 4.146923 3.487378 3.764066 3.322408 2.759565 1.532690 2.144053 3.435791 3.376104 4.118919 3.411195 3.577031 2.712774 0.000000 3.243397 3.501489 4.407627 4.796456 5.035467 3.272422 3.988787 2.347398 2.626838 4.691265 4.724202 5.311996 3.159897 2.952308 2.709995 1.372298 0.000000 2.721222 3.490681 4.056845 3.316310 3.220296 3.150407 2.800629 2.387098 2.644830 3.661995 3.434408 4.530554 2.803936 3.216467 1.893327 1.418728 2.295757 0.000000 2.545822 4.680799 5.373774 2.780398 3.265380 4.695799 1.876528 2.346917 3.248750 3.396932 3.079604 3.891667 4.737141 4.863732 3.951371 1.395420 2.325403 2.298591 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:-.8172,1.2159,-.5977;2.2256,1.8076,-.1798;2.2749,2.6174,.3366;-3.0929,-.4148,1.0131;-2.8567,-.676,1.909;2.6418,1.0909,.3587;-2.5607,-.9809,.4287;.001,.7166,-.9203;.8431,1.2151,-.6638;-2.1125,1.8792,.0082;-2.5881,1.1424,.464;-2.7438,2.2886,-.5916;2.9495,-.389,1.2026;3.396,-1.039,.6491;2.0436,-.7277,1.2989;.0241,-.7606,-.5122;1.0809,-1.3543,-1.1556;.1963,-.8215,.8948;-1.2237,-1.2843,-.8526; 1.4611367 0.7534684 0.6473301 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= 4.73D-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 -707.074700537109 -707.110258692133 -0.035558155024 -707.110445838528 -0.000187146395 -707.110716861885 -0.000271023357 -707.110732167255 -0.000015305371 -707.110733170445 -0.000001003189 -707.110733230589 -0.000000060144 -707.110733241087 -0.000000010498 -707.110733241123 -0.000000000036 -707.110733241171 -0.000000000048 -707.110733241 10 7.048316576812e+02 -2.808970429108e+03 8.318858883748e+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. PT955.600S Fri Apr 21 22:40:56 2023 -24.65452 -24.65207 -24.64289 -19.18014 -19.15663 -19.15276 -19.15051 -19.14672 -6.86411 -1.20787 -1.16690 -1.16077 -1.07973 -1.04890 -1.04383 -1.03293 -1.02880 -0.60570 -0.59537 -0.57126 -0.56514 -0.55798 -0.55500 -0.53270 -0.50946 -0.50183 -0.45590 -0.44674 -0.43532 -0.42311 -0.41329 -0.41111 -0.40698 -0.39362 -0.38974 -0.37787 -0.37445 -0.35653 -0.35057 -0.34468 -0.34039 -0.01847 0.00207 0.01693 0.03458 0.04667 0.07326 0.08139 0.09118 0.10363 0.11535 0.12762 0.13081 0.14034 0.15021 0.15217 0.16331 0.16416 0.16754 0.17737 0.18175 0.18586 0.19498 0.20420 0.21566 0.22628 0.23049 0.23360 0.24537 0.24722 0.25110 0.25733 0.27375 0.27772 0.28560 0.29123 0.29671 0.31087 0.31458 0.32158 0.33476 0.35339 0.35702 0.36321 0.36885 0.39477 0.40074 0.41093 0.42214 0.43459 0.44393 0.45834 0.46535 0.47181 0.48738 0.50217 0.50874 0.52133 0.52348 0.52785 0.54297 0.54590 0.56389 0.57313 0.60069 0.61569 0.62767 0.64233 0.64745 0.66560 0.67326 0.68274 0.70277 0.71809 0.73545 0.75912 0.77189 0.77939 0.79063 0.80689 0.82100 0.82366 0.83201 0.84104 0.85181 0.86896 0.90684 0.91734 0.93114 0.93697 0.94837 0.95405 0.96618 0.97054 0.99248 1.00442 1.01427 1.02265 1.03234 1.04167 1.05787 1.07864 1.09276 1.09751 1.10134 1.11690 1.12034 1.12476 1.14080 1.15329 1.16408 1.16687 1.20071 1.20433 1.20996 1.22757 1.24148 1.25746 1.25933 1.26944 1.29444 1.30037 1.31323 1.31812 1.32620 1.33838 1.35164 1.36621 1.37312 1.37874 1.41165 1.41987 1.42394 1.43014 1.44738 1.45409 1.46118 1.46659 1.48657 1.50862 1.52337 1.53688 1.55309 1.56195 1.57245 1.58080 1.59312 1.60113 1.62053 1.64865 1.65481 1.67496 1.68369 1.70274 1.71799 1.74179 1.76150 1.76883 1.79473 1.81603 1.83264 1.84633 1.91177 1.98602 2.00866 2.01953 2.07383 2.12637 2.16345 2.16956 2.19173 2.20634 2.23895 2.26206 2.27452 2.31813 2.38523 2.50124 2.55338 2.58391 2.64963 2.66343 2.69787 2.71973 2.75616 2.75715 2.76208 2.77122 2.79720 2.81333 2.83281 2.88316 2.98304 3.02309 3.09349 3.12180 3.12848 3.16448 3.17561 3.22472 3.24337 3.26824 3.29694 3.32888 3.34058 3.35726 3.36312 3.36922 3.38288 3.41016 3.41836 3.44028 3.45914 3.47736 3.49689 3.49899 3.51166 3.52701 3.61532 3.62947 3.65794 3.70001 3.71665 3.75206 3.76321 3.77216 3.93405 3.99893 4.01085 4.01381 4.02528 4.14570 4.15565 4.16336 4.17290 4.18987 4.23072 4.26595 4.27942 4.30553 4.31759 4.39474 4.59178 4.60479 4.60880 4.61096 4.64816 4.66067 4.67427 4.69916 4.70440 4.72951 4.73519 4.74290 4.76377 4.76957 4.79478 4.81350 4.82422 4.84026 4.88810 4.90645 4.92279 4.94857 4.95038 4.97608 4.99319 5.04139 5.04660 5.06226 5.06693 5.07756 5.11811 5.12937 5.13753 5.15085 5.15423 5.18676 5.19948 5.23158 5.24024 5.26817 5.28000 5.29421 5.30368 5.36776 5.37402 5.37662 5.39109 5.39777 5.42332 5.44746 5.45362 5.49011 5.52110 5.54266 5.55829 5.58793 5.59497 5.59636 5.60091 5.66535 5.69478 5.71546 5.74582 5.75413 5.76846 5.77986 5.79380 5.84324 5.90463 6.08060 6.41697 6.45111 6.49687 6.50923 6.54666 6.58930 6.64534 6.64815 6.65104 6.66188 6.70058 6.71254 6.74541 6.76473 6.77857 6.79323 6.87431 6.90164 6.92021 6.92788 6.94343 6.94868 6.97804 6.98894 7.01747 7.02579 7.03867 7.06763 7.08977 7.13257 7.19074 7.24286 7.32441 7.36210 7.43763 7.45063 7.48544 7.62657 8.01023 8.04399 14.35465 14.36023 14.36350 14.36938 14.37594 14.38310 14.40717 14.41858 14.42516 14.42992 14.44793 14.45513 14.46692 14.46898 14.57859 14.64684 14.65123 14.65235 14.66388 14.78893 14.95128 15.02439 15.03044 15.06285 15.07145 16.02848 19.32730 19.35085 19.35796 19.37134 19.38028 19.39902 19.41525 19.41888 19.44416 19.47241 19.49832 19.54318 19.59992 19.60332 19.61717 49.98263 49.99395 49.99805 50.00350 50.08075 66.99561 67.05798 67.08182 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 0.579380 -0.669296 0.227690 -0.568276 0.232187 0.440394 0.314844 -1.045561 0.564875 -0.700645 0.450026 0.242959 -0.572466 0.237617 0.312168 1.062901 -0.335135 -0.405204 -0.368457 -0.00000 -0.5591 2.8495 1.6173 3.3238 -48.9960 -48.0759 -55.8814 -2.7625 0.4217 -3.9298 1.9884 2.9086 -4.8970 -2.7625 0.4217 -3.9298 12.1255 17.1478 8.6956 5.1911 6.6906 -4.2499 -20.9768 -0.0231 4.6342 15.2609 -1252.5376 -451.5515 -268.4834 -92.7011 2.8225 15.2105 -7.8593 -40.3265 -5.6126 -220.5689 -260.3090 -132.0910 -13.8406 35.8417 6.7761 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-197 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1107332 RMSD=2.461e-09 Dipole=-0.2434599,1.04452,0.7481455 Quadrupole=1.549517,2.6324036,-4.1819206,-2.0801943,0.1762188,-2.2679633 PG=C01 [X(B1F3H10O5)] 0 -0.8021080625 1.2604060679 -0.5289848074 0 2.2272471957 1.8587066448 -0.0309958455 0 2.2592482776 2.6109413938 0.5673662265 0 -3.0557517212 -0.5691867568 0.8874278678 0 -2.8192842668 -0.9182523173 1.7527872719 0 2.6537772901 1.0971172329 0.432703191 0 -2.5104705071 -1.0617354563 0.250873336 0 0.0265391349 0.8119885611 -0.896322177 0 0.8582299285 1.2957154605 -0.5835278042 0 -2.1122983018 1.834071186 0.1338792554 0 -2.5766988352 1.0454286216 0.5070987869 0 -2.7479609596 2.2926575857 -0.4242490539 0 2.9841567579 -0.4571447018 1.1198517132 0 3.445092426 -1.0378663434 0.5046454715 0 2.084088301 -0.8199100333 1.1741012867 0 0.074570456 -0.6990666422 -0.6442432363 0 1.1450731296 -1.203779528 -1.3388589398 0 0.2408035029 -0.9033981798 0.7498173953 0 -1.1617966163 -1.2063059453 -1.0458667798