Gaussian 16 GINC-CIBELES25 LAMSABHI Optimization 3Agua-BF3/ CONF1 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 13 13 31 31 190 (5D, 7F) 6-311+G(d,p) 33 33 C1[X(BF3H6O3)] C1[X(BF3H6O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 0 1 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.0032,-1.0883,.1368;-.1319,-.9748,1.529;1.2161,-1.6846,-.1968;-1.085,-1.7942,-.3972;-.0073,.2861,-.496;-.834,.8428,-.3064;.8221,.8357,-.3007;2.7094,1.144,.5599;-2.1012,1.7296,-.0312;-2.608,1.361,.7053;-2.7034,1.7057,-.7874;2.1142,1.6749,.0126;2.6098,1.8521,-.7987; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5074408/Gau-28269.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5074408/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-BF3/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 3Agua-BF3/ CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 5 5 6 7 8 9 9 12 2 3 4 5 6 7 9 12 12 10 11 13 1.4028 1.3977 1.3978 1.513 1.0146 1.014 1.5709 1.5723 0.9673 0.967 0.967 0.967 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 2 2 2 3 3 4 1 1 6 6 6 10 7 7 8 1 1 1 1 1 1 5 5 5 9 9 9 12 12 12 3 4 5 4 5 5 6 7 7 10 11 11 8 13 13 110.5795 110.4207 109.9631 111.624 106.8635 107.2666 114.9916 114.1758 109.4518 109.9396 110.5729 105.0634 108.9894 110.5922 105.0659 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 A16 A17 A18 A19 5 5 5 5 6 7 6 7 9 12 9 12 2 3 2 3 -1 -1 -2 -2 181.0766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.4375 179.3557 180.3449 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2 2 3 3 4 4 1 1 7 7 1 1 6 6 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 12 12 12 12 6 7 6 7 6 7 10 11 10 11 8 13 8 13 -58.1946 69.5387 -178.2535 -50.5202 61.914 -170.3527 15.2367 -100.5441 -115.0407 129.1785 0.9089 115.8524 131.3052 -113.7513 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 197 A 190 A 300 197 348.4889813932 13 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= 190 RedAO= T EigKep= 2.92D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Berny optimization. local minimum Step number 40 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00023420 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2.65095 2.64137 2.64149 2.85939 1.91723 1.91614 2.96866 2.97133 1.82784 1.82738 1.82724 1.82732 1.92988 1.92716 1.91919 1.94820 1.86529 1.87217 2.00702 1.99269 1.91022 1.91878 1.92983 1.83358 1.90231 1.93019 1.83368 3.16058 3.13191 3.13031 3.14774 -1.01564 1.21360 -3.11104 -0.88180 1.08058 -2.97336 0.26596 -1.75464 -2.00776 2.25483 0.01574 2.02189 2.29147 -1.98557 0.00002 0.00014 -0.00008 -0.00012 0.00000 0.00015 -0.00002 0.00010 -0.00008 -0.00002 0.00003 -0.00009 0.00007 0.00008 -0.00016 0.00007 -0.00004 -0.00003 -0.00022 0.00011 0.00003 -0.00015 0.00017 0.00001 -0.00000 -0.00011 -0.00001 -0.00019 0.00022 0.00028 -0.00012 0.00002 -0.00003 0.00006 0.00001 0.00001 -0.00004 -0.00002 0.00003 -0.00002 0.00003 0.00003 -0.00000 -0.00010 -0.00014 -0.00007 -0.00010 -0.00003 -0.00018 0.00006 0.00000 -0.00001 -0.00014 0.00003 0.00001 0.00004 0.00007 0.00009 0.00005 0.00003 0.00000 -0.00016 -0.00001 -0.00004 0.00005 0.00007 0.00003 0.00003 0.00012 -0.00008 0.00001 0.00007 -0.00019 -0.00013 0.00004 -0.00012 -0.00004 0.00008 -0.00007 0.00005 0.00002 0.00014 -0.00003 -0.00018 -0.00008 -0.00023 0.00012 0.00012 0.00023 0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00010 -0.00003 -0.00018 0.00006 0.00000 -0.00001 -0.00014 0.00003 0.00001 0.00004 0.00007 0.00009 0.00005 0.00003 0.00000 -0.00016 -0.00001 -0.00004 0.00005 0.00007 0.00003 0.00003 0.00012 -0.00008 0.00001 0.00007 -0.00019 -0.00013 0.00004 -0.00012 -0.00004 0.00008 -0.00007 0.00005 0.00002 0.00014 -0.00003 -0.00018 -0.00008 -0.00023 0.00012 0.00012 0.00023 0.00023 2.65088 2.64127 2.64146 2.85921 1.91729 1.91614 2.96866 2.97118 1.82787 1.82740 1.82728 1.82740 1.92997 1.92720 1.91922 1.94821 1.86512 1.87216 2.00698 1.99274 1.91029 1.91881 1.92986 1.83370 1.90223 1.93020 1.83374 3.16039 3.13178 3.13035 3.14762 -1.01569 1.21368 -3.11111 -0.88174 1.08060 -2.97322 0.26593 -1.75482 -2.00784 2.25459 0.01586 2.02200 2.29170 -1.98534 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000276 0.000103 0.000657 0.000234 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.237918e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 5 5 6 7 8 9 9 12 2 3 4 5 6 7 9 12 12 10 11 13 1.4028 1.3978 1.3978 1.5131 1.0146 1.014 1.5709 1.5724 0.9673 0.967 0.9669 0.967 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 2 3 3 4 1 1 6 6 6 10 7 7 8 1 1 1 1 1 1 5 5 5 9 9 9 12 12 12 3 4 5 4 5 5 6 7 7 10 11 11 8 13 13 110.5742 110.4179 109.9615 111.6238 106.8732 107.2675 114.9937 114.1729 109.4474 109.938 110.5713 105.0564 108.9942 110.5915 105.0619 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A16 A17 A18 5 5 5 6 7 6 9 12 9 2 3 2 -1 -1 -2 181.0879 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003 179.4454 179.3535 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 2 2 3 3 4 4 1 1 7 7 1 1 6 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 12 12 12 6 7 6 7 6 7 10 11 10 11 8 13 8 -58.1921 69.5341 -178.2495 -50.5233 61.9127 -170.361 15.2383 -100.5335 -115.0361 129.192 0.902 115.8455 131.2917 -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 1 Grimme-D3(BJ) -0.0104895057 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.0032,-1.0883,.1368;-.1319,-.9748,1.529;1.2161,-1.6846,-.1968;-1.085,-1.7942,-.3972;-.0073,.2861,-.496;-.834,.8428,-.3064;.8221,.8357,-.3007;2.7094,1.144,.5599;-2.1012,1.7296,-.0312;-2.608,1.361,.7053;-2.7034,1.7056,-.7874;2.1142,1.6749,.0126;2.6098,1.8521,-.7987; 0.000000 1.402783 0.000000 1.397701 2.302118 0.000000 1.397798 2.299986 2.312432 0.000000 1.513028 2.388791 2.338755 2.344905 0.000000 2.148428 2.676820 3.256194 2.650467 1.014585 0.000000 2.138695 2.745200 2.553011 3.250001 1.013980 1.656117 0.000000 3.538322 3.674459 3.286859 4.893470 3.038302 3.660101 2.096999 0.000000 3.517122 3.691342 4.763255 3.685539 2.585391 1.570946 3.068786 4.881988 0.000000 3.620408 3.502201 4.971270 3.672895 3.059811 2.106925 3.612984 5.323753 0.967018 0.000000 3.993894 4.377559 5.215831 3.875570 3.060864 2.114343 3.663693 5.606080 0.966956 1.534975 0.000000 3.483382 3.790253 3.483821 4.736843 2.586220 3.079937 1.572280 0.967270 4.216003 4.783047 4.883642 0.000000 4.043259 4.574548 3.848702 5.206493 3.064790 3.622192 2.115820 1.535250 4.774642 5.452335 5.315141 0.967017 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:.8863,-.3631,.0009;.8299,-.4739,1.3981;1.8723,.5514,-.38;1.0949,-1.6173,-.5798;-.4293,.1639,-.529;-1.2413,-.3981,-.2959;-.612,1.1338,-.2966;-.1279,2.9774,.5777;-2.5177,-1.2467,.0482;-2.3163,-1.8725,.7574;-2.7745,-1.7952,-.7056;-.8803,2.6383,.0731;-.9142,3.1837,-.7247; 1.8333033 1.6973681 1.0810527 -24.64747 -24.64693 -24.64516 -19.17137 -19.15179 -19.15164 -6.86833 -1.20497 -1.16165 -1.15883 -1.07138 -1.03945 -1.03343 -0.59307 -0.59005 -0.55144 -0.55105 -0.53323 -0.50845 -0.49957 -0.44440 -0.42415 -0.42155 -0.41587 -0.40531 -0.39750 -0.38975 -0.37291 -0.36692 -0.35122 -0.34444 -0.00524 0.01817 0.02806 0.03679 0.07775 0.10430 0.11363 0.11878 0.13116 0.14074 0.15798 0.16219 0.18746 0.19139 0.19563 0.19830 0.20920 0.22551 0.23214 0.23560 0.25450 0.25968 0.26166 0.27204 0.27906 0.29558 0.29985 0.30539 0.32013 0.32805 0.33129 0.34648 0.35437 0.37243 0.38127 0.41529 0.47249 0.48813 0.49477 0.50018 0.50902 0.52272 0.52994 0.54545 0.56736 0.64562 0.65627 0.73996 0.92828 0.93258 0.94126 0.94584 0.97041 0.98857 1.00550 1.01427 1.02057 1.07767 1.14894 1.21239 1.23669 1.26153 1.28222 1.29725 1.32859 1.33018 1.34691 1.35360 1.36458 1.37096 1.38391 1.42040 1.42051 1.43126 1.44189 1.47582 1.48785 1.49365 1.54645 1.59044 1.60984 1.67557 1.70892 1.78020 1.85007 1.94370 1.95347 1.96148 1.97664 1.98365 2.03718 2.05798 2.07357 2.25031 2.26421 2.28808 2.34701 2.35471 2.56104 2.56504 2.56942 2.62081 2.78429 2.83701 3.08893 3.12108 3.13525 3.15655 3.21055 3.24265 3.28960 3.29297 3.43894 3.59280 3.65906 3.75760 3.77227 3.79093 3.79940 3.80352 3.82244 3.82976 3.85984 3.86786 3.87931 3.88896 3.96319 3.97078 4.08365 4.24348 4.26120 4.37891 4.63051 4.64345 4.96380 4.96736 5.04986 5.32870 5.36482 5.49705 5.58293 5.58678 5.73866 6.27942 6.28017 6.31019 6.35513 6.37923 6.39292 6.42993 6.56625 6.58394 14.53177 49.84112 49.87379 49.92457 66.81904 66.81933 66.82741 1-A. -7.2409 2.8719 -1.3547 7.9065 -43.5808 -21.0439 -42.0046 11.2368 4.0524 -2.7482 -8.0377 14.4992 -6.4615 11.2368 4.0524 -2.7482 -17.6711 44.0808 -4.1737 -26.4502 -25.9213 -6.5739 -10.2879 3.3738 -5.4856 4.5615 -544.4122 -288.3160 -133.3117 57.0723 32.5534 56.5567 -36.5741 -2.1347 -1.0852 -130.9591 -96.9446 -81.1785 0.7750 25.1433 12.0632 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.0018,-1.0893,.1287;-.1292,-.9832,1.5216;1.2177,-1.6831,-.2092;-1.0836,-1.7933,-.4078;-.0076,.2884,-.497;-.8345,.8435,-.3036;.8215,.8377,-.2996;2.7092,1.1434,.5612;-2.1021,1.728,-.0227;-2.6079,1.3554,.7124;-2.705,1.7075,-.7784;2.1131,1.6765,.0172;2.6079,1.8583,-.7935; 0.000000 1.402824 0.000000 1.397752 2.302119 0.000000 1.397816 2.299995 2.312486 0.000000 1.513125 2.388883 2.339021 2.345012 0.000000 2.148515 2.676902 3.256407 2.650584 1.014552 0.000000 2.138748 2.745212 2.553291 3.250086 1.013977 1.656044 0.000000 3.538542 3.674438 3.287440 4.893746 3.038452 3.660041 2.097113 0.000000 3.517318 3.691606 4.763520 3.685782 2.585360 1.570949 3.068659 4.881729 0.000000 3.620669 3.502538 4.971584 3.673187 3.059815 2.106903 3.612879 5.323488 0.967010 0.000000 3.993970 4.377697 5.215998 3.875685 3.060772 2.114313 3.663564 5.605891 0.966934 1.534881 0.000000 3.483517 3.790225 3.484269 4.737026 2.586297 3.079845 1.572358 0.967252 4.215706 4.782744 4.883422 0.000000 4.043355 4.574472 3.849072 5.206709 3.064864 3.622156 2.115854 1.535163 4.774400 5.452085 5.315007 0.966977 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.8883,.3583,.0008;-.8326,.4692,1.3982;-1.8695,-.5614,-.3802;-1.1037,1.6115,-.5796;.4302,-.1615,-.5291;1.2391,.4048,-.2959;.6182,-1.1304,-.2968;.1444,-2.9767,.5778;2.5111,1.26,.0482;2.3065,1.8847,.7575;2.7648,1.8101,-.7055;.8948,-2.6334,.0731;.9316,-3.1787,-.7246; 1.8334417 1.6970457 1.0809678 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= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 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= 190 RedAO= T EigKep= 2.92D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 1 -2.84877179e+00 1.12988620e+00 -5.32960805e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 5 9 9 9 8 1 1 1 8 1 1 8 1 -0.000314997 -0.000005540 -0.000096924 0.000004123 0.000075831 0.000043532 0.000185685 -0.000034081 -0.000022435 0.000033432 0.000049294 0.000021752 -0.000135774 -0.000132017 -0.000283678 0.000151239 0.000118121 0.000301374 0.000080771 -0.000106909 0.000111148 -0.000055831 0.000067388 -0.000036017 -0.000033049 -0.000049495 -0.000108183 0.000055346 -0.000060699 -0.000025911 -0.000079044 0.000027601 0.000045369 0.000163612 0.000176985 -0.000029703 -0.000055512 -0.000126478 0.000079677 0.000314997 0.000119385 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -554.140929671042 -554.140929672388 -0.000000001346 -554.140929672427 -0.000000000039 -554.140929672458 -0.000000000031 -554.140929672470 -0.000000000013 -554.140929672 5 5.523864812953e+02 -2.014414170178e+03 5.594097414863e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415496100 LenY= 1415456850 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) PT5811.500S Mon Apr 24 22:04:42 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.930630 -0.416520 -0.426074 -0.421959 -0.850534 0.570444 0.561636 0.336134 -0.646818 0.335122 0.336226 -0.645226 0.336939 -0.00000 -24.64747 -24.64694 -24.64516 -19.17139 -19.15178 -19.15163 -6.86836 -1.20496 -1.16165 -1.15883 -1.07139 -1.03946 -1.03344 -0.59307 -0.59004 -0.55144 -0.55105 -0.53323 -0.50844 -0.49957 -0.44440 -0.42415 -0.42155 -0.41588 -0.40532 -0.39750 -0.38975 -0.37292 -0.36693 -0.35122 -0.34445 -0.00524 0.01817 0.02806 0.03679 0.07775 0.10430 0.11363 0.11878 0.13115 0.14073 0.15798 0.16219 0.18745 0.19139 0.19562 0.19831 0.20919 0.22550 0.23213 0.23559 0.25449 0.25966 0.26165 0.27203 0.27905 0.29557 0.29983 0.30538 0.32012 0.32804 0.33128 0.34646 0.35435 0.37242 0.38124 0.41525 0.47248 0.48813 0.49477 0.50017 0.50901 0.52271 0.52994 0.54547 0.56736 0.64562 0.65629 0.73996 0.92828 0.93258 0.94122 0.94584 0.97041 0.98854 1.00552 1.01427 1.02058 1.07766 1.14894 1.21239 1.23668 1.26149 1.28223 1.29723 1.32856 1.33018 1.34689 1.35357 1.36453 1.37094 1.38390 1.42040 1.42050 1.43123 1.44192 1.47578 1.48779 1.49364 1.54642 1.59044 1.60981 1.67562 1.70896 1.78013 1.85001 1.94368 1.95347 1.96148 1.97663 1.98365 2.03714 2.05802 2.07360 2.25026 2.26423 2.28808 2.34693 2.35470 2.56107 2.56506 2.56944 2.62085 2.78424 2.83700 3.08893 3.12108 3.13525 3.15651 3.21052 3.24269 3.28963 3.29301 3.43889 3.59280 3.65904 3.75758 3.77227 3.79096 3.79939 3.80351 3.82245 3.82976 3.85988 3.86790 3.87930 3.88897 3.96311 3.97072 4.08364 4.24340 4.26112 4.37886 4.63050 4.64342 4.96382 4.96735 5.04984 5.32875 5.36490 5.49701 5.58294 5.58682 5.73863 6.27940 6.28016 6.31018 6.35513 6.37922 6.39291 6.42992 6.56622 6.58389 14.53164 49.84113 49.87381 49.92456 66.81903 66.81932 66.82740 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.930612 -0.416580 -0.426045 -0.421944 -0.850431 0.570408 0.561623 0.336122 -0.646798 0.335113 0.336210 -0.645208 0.336918 -0.00000 2.85504443e+00 -1.11458801e+00 -5.32851520e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.2568 -2.8330 -1.3544 7.9070 -43.7046 -20.9232 -42.0044 11.1147 -4.0646 2.7258 -8.1605 14.6208 -6.4603 11.1147 -4.0646 2.7258 17.2546 -43.6580 -4.1723 26.9709 25.7332 -6.6173 10.3071 -3.3179 -5.4324 4.5569 -545.7621 -287.0647 -133.3119 56.2934 -32.5281 55.9942 36.1481 2.1333 1.0969 -130.9662 -97.0905 -81.0417 -0.6690 -25.3409 11.9822 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -554.1409297 1.322E-9 1.157E-4 14.237055,-9.8941864,-4.3428686,-0.1781508,-0.6964415,-3.210083 C01 [X(B1F3H6O3)] -0.0244986 3.0211439 -0.7413537 -0.000306709 -0.000041262 -0.000058931 -0.000001486 0.000090948 0.000016984 0.000138815 -0.000015568 -0.000024474 0.000046647 0.000075893 0.000025839 -0.000100094 -0.000172622 -0.000282917 0.000138358 0.000130778 0.000301936 0.000094534 -0.000098668 0.000104456 -0.000063442 0.000056683 -0.000020348 -0.000026526 -0.000051388 -0.000097695 0.000059270 -0.000057988 -0.000014150 -0.000088106 0.000031901 0.000026178 0.000144829 0.000175720 -0.000024457 -0.000036090 -0.000124429 0.000047580 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.0018,-1.0893,.1287;-.1292,-.9832,1.5216;1.2177,-1.6831,-.2092;-1.0836,-1.7933,-.4078;-.0076,.2884,-.497;-.8345,.8435,-.3036;.8215,.8377,-.2996;2.7092,1.1434,.5612;-2.1021,1.728,-.0227;-2.6079,1.3554,.7124;-2.705,1.7075,-.7784;2.1131,1.6765,.0172;2.6079,1.8583,-.7935; Gaussian 16 GINC-CIBELES25 LAMSABHI Optimization 3Agua-BF3/ CONF1 water EM64L-G16RevC.01 33 C1[X(BF3H6O3)] 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 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.0018,-1.0893,.1287;-.1292,-.9832,1.5216;1.2177,-1.6831,-.2092;-1.0836,-1.7933,-.4078;-.0076,.2884,-.497;-.8345,.8435,-.3036;.8215,.8377,-.2996;2.7092,1.1434,.5612;-2.1021,1.728,-.0227;-2.6079,1.3554,.7124;-2.705,1.7075,-.7784;2.1131,1.6765,.0172;2.6079,1.8583,-.7935; Optimization 3Agua-BF3/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-BF3/water/CONF1/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 5 5 6 7 8 9 9 12 2 3 4 5 6 7 9 12 12 10 11 13 1.4028 1.3978 1.3978 1.5131 1.0146 1.014 1.5709 1.5724 0.9673 0.967 0.9669 0.967 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 2 2 2 3 3 4 1 1 6 6 6 10 7 7 8 1 1 1 1 1 1 5 5 5 9 9 9 12 12 12 3 4 5 4 5 5 6 7 7 10 11 11 8 13 13 110.5742 110.4179 109.9615 111.6238 106.8732 107.2675 114.9937 114.1729 109.4474 109.938 110.5713 105.0564 108.9942 110.5915 105.0619 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 A16 A17 A18 A19 5 5 5 5 6 7 6 7 9 12 9 12 2 3 2 3 -1 -1 -2 -2 181.0879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.4454 179.3535 180.3521 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2 2 3 3 4 4 1 1 7 7 1 1 6 6 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 12 12 12 12 6 7 6 7 6 7 10 11 10 11 8 13 8 13 -58.1921 69.5341 -178.2495 -50.5233 61.9127 -170.361 15.2383 -100.5335 -115.0361 129.192 0.902 115.8455 131.2917 -113.7648 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. -0.00005 0.00130 0.00230 0.00522 0.01159 0.01203 0.01679 0.01848 0.02012 0.02483 0.02585 0.02841 0.03177 0.03546 0.07309 0.07870 0.08521 0.08534 0.09712 0.09736 0.13489 0.18054 0.19138 0.28440 0.29232 0.33735 0.37806 0.38862 0.40292 0.52023 0.52039 0.52234 0.52251 Angle between NR and scaled steps= 5.51 degrees. Angle between quadratic step and forces= 81.92 degrees. 1 2 3 4 0.05863000 0.00345823 0.00000844 0.00000000 0.00362166 0.00005363 0.00005324 0.00005324 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2.65095 2.64137 2.64149 2.85939 1.91723 1.91614 2.96866 2.97133 1.82784 1.82738 1.82724 1.82732 1.92988 1.92716 1.91919 1.94820 1.86529 1.87217 2.00702 1.99269 1.91022 1.91878 1.92983 1.83358 1.90231 1.93019 1.83368 3.16058 3.13191 3.13031 3.14774 -1.01564 1.21360 -3.11104 -0.88180 1.08058 -2.97336 0.26596 -1.75464 -2.00776 2.25483 0.01574 2.02189 2.29147 -1.98557 0.00002 0.00014 -0.00008 -0.00012 0.00000 0.00015 -0.00002 0.00010 -0.00008 -0.00002 0.00003 -0.00009 0.00007 0.00008 -0.00016 0.00007 -0.00004 -0.00003 -0.00022 0.00011 0.00003 -0.00015 0.00017 0.00001 -0.00000 -0.00011 -0.00001 -0.00019 0.00022 0.00028 -0.00012 0.00002 -0.00003 0.00006 0.00001 0.00001 -0.00004 -0.00002 0.00003 -0.00002 0.00003 0.00003 -0.00000 -0.00010 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00034 -0.00073 0.00081 0.00104 -0.00015 -0.00276 0.00548 -0.00001 -0.00012 0.00004 -0.00007 0.00045 -0.00000 -0.00175 0.00045 0.00026 0.00055 -0.01083 -0.00464 -0.00284 -0.02961 0.00932 -0.00231 0.00005 -0.00668 -0.00056 -0.02061 0.00352 0.01458 0.00064 0.02999 0.01151 0.03028 0.01179 0.02932 0.01084 0.12481 0.14377 0.14643 0.16539 0.00733 0.00383 -0.01455 -0.01805 0.00026 0.00034 -0.00073 0.00081 0.00104 -0.00015 -0.00276 0.00548 -0.00001 -0.00012 0.00004 -0.00007 0.00045 -0.00000 -0.00175 0.00045 0.00026 0.00055 -0.01090 -0.00476 -0.00294 -0.02951 0.00942 -0.00210 0.00004 -0.00668 -0.00056 -0.02062 0.00352 0.01453 0.00063 0.02998 0.01152 0.03027 0.01181 0.02931 0.01085 0.12476 0.14389 0.14631 0.16545 0.00734 0.00384 -0.01456 -0.01806 2.65121 2.64171 2.64076 2.86020 1.91826 1.91599 2.96591 2.97681 1.82783 1.82726 1.82728 1.82726 1.93033 1.92715 1.91744 1.94865 1.86555 1.87272 1.99612 1.98793 1.90728 1.88927 1.93925 1.83148 1.90235 1.92350 1.83312 3.13997 3.13543 3.14484 3.14837 -0.98566 1.22512 -3.08077 -0.86999 1.10989 -2.96251 0.39072 -1.61075 -1.86145 2.42027 0.02308 2.02572 2.27692 -2.00363 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000276 0.000103 0.202098 0.058467 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.162451e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 197 A 190 A 190 300 197 31 31 348.4784289127 13 13 13 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) -0.0104890190 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.402824 0.000000 1.397752 2.302119 0.000000 1.397816 2.299995 2.312486 0.000000 1.513125 2.388883 2.339021 2.345012 0.000000 2.148515 2.676902 3.256407 2.650584 1.014552 0.000000 2.138748 2.745212 2.553291 3.250086 1.013977 1.656044 0.000000 3.538542 3.674438 3.287440 4.893746 3.038452 3.660041 2.097113 0.000000 3.517318 3.691606 4.763520 3.685782 2.585360 1.570949 3.068659 4.881729 0.000000 3.620669 3.502538 4.971584 3.673187 3.059815 2.106903 3.612879 5.323488 0.967010 0.000000 3.993970 4.377697 5.215998 3.875685 3.060772 2.114313 3.663564 5.605891 0.966934 1.534881 0.000000 3.483517 3.790225 3.484269 4.737026 2.586297 3.079845 1.572358 0.967252 4.215706 4.782744 4.883422 0.000000 4.043355 4.574472 3.849072 5.206709 3.064864 3.622156 2.115854 1.535163 4.774400 5.452085 5.315007 0.966977 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.8883,.3583,.0008;-.8326,.4692,1.3982;-1.8695,-.5614,-.3802;-1.1037,1.6115,-.5796;.4302,-.1615,-.5291;1.2391,.4048,-.2959;.6182,-1.1304,-.2968;.1444,-2.9767,.5778;2.5111,1.26,.0482;2.3065,1.8847,.7575;2.7648,1.8101,-.7055;.8948,-2.6334,.0731;.9316,-3.1787,-.7246; 1.8334417 1.6970457 1.0809678 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= 190 RedAO= T EigKep= 2.92D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -554.140929672474 -554.140929672 1 5.523864772651e+02 -2.014414169038e+03 5.594097443765e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415496100 LenY= 1415456850 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= 13. Will process 14 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 4043 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=172826080. 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= 18145 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 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 1.17D-14 2.38D-09 XBig12= 1.77D+01 1.11D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.17D-14 2.38D-09 XBig12= 1.22D+00 1.67D-01. 39 vectors produced by pass 2 Test12= 1.17D-14 2.38D-09 XBig12= 2.57D-02 3.07D-02. 39 vectors produced by pass 3 Test12= 1.17D-14 2.38D-09 XBig12= 8.01D-05 1.21D-03. 39 vectors produced by pass 4 Test12= 1.17D-14 2.38D-09 XBig12= 1.65D-07 7.19D-05. 27 vectors produced by pass 5 Test12= 1.17D-14 2.38D-09 XBig12= 2.67D-10 1.77D-06. 6 vectors produced by pass 6 Test12= 1.17D-14 2.38D-09 XBig12= 3.84D-13 9.28D-08. 2 vectors produced by pass 7 Test12= 1.17D-14 2.38D-09 XBig12= 6.43D-16 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 230 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 47.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 47.082 1.735 50.534 0.152 -0.099 44.878 44.156 1.962 48.049 -0.305 0.064 44.225 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT839.100S Mon Apr 24 22:06:28 2023 -24.64747 -24.64694 -24.64516 -19.17139 -19.15178 -19.15163 -6.86836 -1.20496 -1.16165 -1.15883 -1.07139 -1.03946 -1.03344 -0.59307 -0.59004 -0.55144 -0.55105 -0.53323 -0.50844 -0.49957 -0.44440 -0.42415 -0.42155 -0.41588 -0.40532 -0.39750 -0.38975 -0.37292 -0.36693 -0.35122 -0.34445 -0.00524 0.01817 0.02806 0.03679 0.07775 0.10430 0.11363 0.11878 0.13115 0.14073 0.15798 0.16219 0.18745 0.19139 0.19562 0.19831 0.20919 0.22550 0.23213 0.23559 0.25449 0.25966 0.26165 0.27203 0.27905 0.29557 0.29983 0.30538 0.32012 0.32804 0.33128 0.34646 0.35435 0.37242 0.38124 0.41525 0.47248 0.48813 0.49477 0.50017 0.50901 0.52271 0.52994 0.54547 0.56736 0.64562 0.65629 0.73996 0.92828 0.93258 0.94122 0.94584 0.97041 0.98854 1.00552 1.01427 1.02058 1.07766 1.14894 1.21239 1.23668 1.26149 1.28223 1.29723 1.32856 1.33018 1.34689 1.35357 1.36453 1.37094 1.38390 1.42040 1.42050 1.43123 1.44192 1.47578 1.48779 1.49364 1.54642 1.59044 1.60981 1.67562 1.70896 1.78013 1.85001 1.94368 1.95347 1.96148 1.97663 1.98365 2.03714 2.05802 2.07360 2.25026 2.26423 2.28808 2.34693 2.35470 2.56107 2.56506 2.56944 2.62085 2.78424 2.83700 3.08893 3.12108 3.13525 3.15651 3.21052 3.24269 3.28963 3.29301 3.43889 3.59280 3.65904 3.75758 3.77227 3.79096 3.79939 3.80351 3.82245 3.82976 3.85988 3.86790 3.87930 3.88897 3.96311 3.97072 4.08364 4.24341 4.26112 4.37886 4.63050 4.64342 4.96382 4.96735 5.04984 5.32875 5.36490 5.49701 5.58294 5.58682 5.73863 6.27940 6.28016 6.31018 6.35513 6.37922 6.39291 6.42992 6.56622 6.58389 14.53164 49.84113 49.87381 49.92456 66.81903 66.81932 66.82740 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.930612 -0.416580 -0.426045 -0.421944 -0.850431 0.570408 0.561622 0.336122 -0.646798 0.335113 0.336210 -0.645208 0.336918 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 9 12 B F F F O O O 0.930612 -0.416580 -0.426045 -0.421944 0.281599 0.024526 0.027833 -0.00000 2.85504416e+00 -1.11458802e+00 -5.32851679e-01 4.70824635e+01 1.73536990e+00 5.05343026e+01 1.52204147e-01 -9.87186874e-02 4.48777596e+01 -54.4527 -16.6698 -0.0016 -0.0014 -0.0011 21.8172 25.7475 32.2944 65.6796 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -50.8139 26.7384 65.4370 71.1445 83.1103 227.2566 231.9003 234.7773 327.2757 353.6373 365.7941 400.6274 401.5069 420.2475 497.4494 506.2782 511.2864 737.6432 898.8416 910.3775 1018.8031 1024.6812 1111.0556 1291.4146 1590.5675 1599.4572 1699.6588 2793.4251 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0.100242 0.230815 9 0.122174e+01 0.086977 0.200273 10 0.120649e+01 0.081525 0.187718 11 0.116914e+01 0.067866 0.156268 12 0.116830e+01 0.067555 0.155552 13 0.115154e+01 0.061281 0.141104 14 0.109971e+01 0.041278 0.095047 15 0.109516e+01 0.039476 0.090897 16 0.109267e+01 0.038490 0.088627 0.100000e+01 0.000000 0.000000 0.529891e+08 7.724187 17.785598 0.473240e+06 5.675081 13.067358 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.2568 -2.8330 -1.3544 7.9070 -43.7046 -20.9232 -42.0044 11.1147 -4.0646 2.7258 -8.1605 14.6208 -6.4603 11.1147 -4.0646 2.7258 17.2546 -43.6580 -4.1723 26.9709 25.7332 -6.6173 10.3071 -3.3179 -5.4324 4.5569 -545.7621 -287.0646 -133.3119 56.2934 -32.5281 55.9942 36.1481 2.1333 1.0969 -130.9662 -97.0905 -81.0417 -0.6690 -25.3409 11.9822 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -554.1409297 1.183E-9 1.157E-4 0.0854613 0.0960534 -554.0448762 -554.043932 -554.0925067 14.2370555,-9.8941871,-4.3428685,-0.1781511,-0.6964416,-3.210083 C01 [X(B1F3H6O3)] -0.0244985 3.0211436 -0.7413538 2.2592569 0.0126985 -0.0053052 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AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.0018,-1.0893,.1287;-.1292,-.9832,1.5216;1.2177,-1.6831,-.2092;-1.0836,-1.7933,-.4078;-.0076,.2884,-.497;-.8345,.8435,-.3036;.8215,.8377,-.2996;2.7092,1.1434,.5612;-2.1021,1.728,-.0227;-2.6079,1.3554,.7124;-2.705,1.7075,-.7784;2.1131,1.6765,.0172;2.6079,1.8583,-.7935; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 C1[X(BF3H6O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.0018,-1.0893,.1287;-.1292,-.9832,1.5216;1.2177,-1.6831,-.2092;-1.0836,-1.7933,-.4078;-.0076,.2884,-.497;-.8345,.8435,-.3036;.8215,.8377,-.2996;2.7092,1.1434,.5612;-2.1021,1.728,-.0227;-2.6079,1.3554,.7124;-2.705,1.7075,-.7784;2.1131,1.6765,.0172;2.6079,1.8583,-.7935; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 3Agua-BF3/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 197 A 190 A 190 300 197 31 31 348.4784289127 13 13 13 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) -0.0104890190 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.402824 0.000000 1.397752 2.302119 0.000000 1.397816 2.299995 2.312486 0.000000 1.513125 2.388883 2.339021 2.345012 0.000000 2.148515 2.676902 3.256407 2.650584 1.014552 0.000000 2.138748 2.745212 2.553291 3.250086 1.013977 1.656044 0.000000 3.538542 3.674438 3.287440 4.893746 3.038452 3.660041 2.097113 0.000000 3.517318 3.691606 4.763520 3.685782 2.585360 1.570949 3.068659 4.881729 0.000000 3.620669 3.502538 4.971584 3.673187 3.059815 2.106903 3.612879 5.323488 0.967010 0.000000 3.993970 4.377697 5.215998 3.875685 3.060772 2.114313 3.663564 5.605891 0.966934 1.534881 0.000000 3.483517 3.790225 3.484269 4.737026 2.586297 3.079845 1.572358 0.967252 4.215706 4.782744 4.883422 0.000000 4.043355 4.574472 3.849072 5.206709 3.064864 3.622156 2.115854 1.535163 4.774400 5.452085 5.315007 0.966977 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.8883,.3583,.0008;-.8326,.4692,1.3982;-1.8695,-.5614,-.3802;-1.1037,1.6115,-.5796;.4302,-.1615,-.5291;1.2391,.4048,-.2959;.6182,-1.1304,-.2968;.1444,-2.9767,.5778;2.5111,1.26,.0482;2.3065,1.8847,.7575;2.7648,1.8101,-.7055;.8948,-2.6334,.0731;.9316,-3.1787,-.7246; 1.8334417 1.6970457 1.0809678 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= 190 RedAO= T EigKep= 2.92D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -554.140929672463 -554.140929672 1 5.523864826259e+02 -2.014414170898e+03 5.594097408761e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415496100 LenY= 1415456850 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. PT35.100S Mon Apr 24 22:06:33 2023 -24.64747 -24.64694 -24.64516 -19.17139 -19.15178 -19.15163 -6.86836 -1.20496 -1.16165 -1.15883 -1.07139 -1.03946 -1.03344 -0.59307 -0.59004 -0.55144 -0.55105 -0.53323 -0.50844 -0.49957 -0.44440 -0.42415 -0.42155 -0.41588 -0.40532 -0.39750 -0.38975 -0.37292 -0.36693 -0.35122 -0.34445 -0.00524 0.01817 0.02806 0.03679 0.07775 0.10430 0.11363 0.11878 0.13115 0.14073 0.15798 0.16219 0.18745 0.19139 0.19562 0.19831 0.20919 0.22550 0.23213 0.23559 0.25449 0.25966 0.26165 0.27203 0.27905 0.29557 0.29983 0.30538 0.32012 0.32804 0.33128 0.34646 0.35435 0.37242 0.38124 0.41525 0.47248 0.48813 0.49477 0.50017 0.50901 0.52271 0.52994 0.54547 0.56736 0.64562 0.65629 0.73996 0.92828 0.93258 0.94122 0.94584 0.97041 0.98854 1.00552 1.01427 1.02058 1.07766 1.14894 1.21239 1.23668 1.26149 1.28223 1.29723 1.32856 1.33018 1.34689 1.35357 1.36453 1.37094 1.38390 1.42040 1.42050 1.43123 1.44192 1.47578 1.48779 1.49364 1.54642 1.59044 1.60981 1.67562 1.70896 1.78013 1.85001 1.94368 1.95347 1.96148 1.97663 1.98365 2.03714 2.05802 2.07360 2.25026 2.26423 2.28808 2.34693 2.35470 2.56107 2.56506 2.56944 2.62085 2.78424 2.83700 3.08893 3.12108 3.13525 3.15651 3.21052 3.24269 3.28963 3.29301 3.43889 3.59280 3.65904 3.75758 3.77227 3.79096 3.79939 3.80351 3.82245 3.82976 3.85988 3.86790 3.87930 3.88897 3.96311 3.97072 4.08364 4.24340 4.26112 4.37886 4.63050 4.64342 4.96382 4.96735 5.04984 5.32875 5.36490 5.49701 5.58294 5.58682 5.73863 6.27940 6.28016 6.31018 6.35513 6.37922 6.39291 6.42992 6.56622 6.58389 14.53164 49.84113 49.87381 49.92456 66.81903 66.81932 66.82740 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.930612 -0.416580 -0.426045 -0.421944 -0.850431 0.570408 0.561623 0.336122 -0.646798 0.335113 0.336210 -0.645208 0.336918 -0.00000 7.2568 -2.8330 -1.3544 7.9070 -43.7046 -20.9232 -42.0044 11.1147 -4.0646 2.7258 -8.1605 14.6208 -6.4603 11.1147 -4.0646 2.7258 17.2546 -43.6580 -4.1723 26.9709 25.7332 -6.6173 10.3071 -3.3179 -5.4324 4.5569 -545.7621 -287.0647 -133.3119 56.2934 -32.5282 55.9942 36.1481 2.1333 1.0969 -130.9662 -97.0905 -81.0417 -0.6690 -25.3409 11.9822 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES25 LAMSABHI 24-Apr-2023 0 Wavefunction 3Agua-BF3/ CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-554.1409297 RMSD=1.584e-09 Dipole=-0.0244986,3.0211439,-0.7413536 Quadrupole=14.2370549,-9.8941864,-4.3428686,-0.1781506,-0.6964415,-3.2100831 PG=C01 [X(B1F3H6O3)] 0 -0.0017571036 -1.0892743649 0.1286636202 0 -0.1292397826 -0.983181781 1.5216488052 0 1.2176562896 -1.6830787533 -0.2091798641 0 -1.0836462853 -1.7932517777 -0.4078262697 0 -0.0076463543 0.288418732 -0.4970158743 0 -0.8345314971 0.8435395325 -0.3035786681 0 0.8214973386 0.837672288 -0.2995538148 0 2.7092044253 1.1434011245 0.5612460668 0 -2.1020769891 1.7280402088 -0.0227423118 0 -2.6079126174 1.3554116844 0.7123678994 0 -2.7049526521 1.707455042 -0.7784400782 0 2.1131254322 1.6765400201 0.0171611242 0 2.607892796 1.8582670447 -0.7935336347 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 C1[X(BF3H6O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.0018,-1.0893,.1287;-.1292,-.9832,1.5216;1.2177,-1.6831,-.2092;-1.0836,-1.7933,-.4078;-.0076,.2884,-.497;-.8345,.8435,-.3036;.8215,.8377,-.2996;2.7092,1.1434,.5612;-2.1021,1.728,-.0227;-2.6079,1.3554,.7124;-2.705,1.7075,-.7784;2.1131,1.6765,.0172;2.6079,1.8583,-.7935; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 3Agua-BF3/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 197 A 190 A 190 300 197 31 31 348.4784289127 13 13 13 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) -0.0104890190 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.402824 0.000000 1.397752 2.302119 0.000000 1.397816 2.299995 2.312486 0.000000 1.513125 2.388883 2.339021 2.345012 0.000000 2.148515 2.676902 3.256407 2.650584 1.014552 0.000000 2.138748 2.745212 2.553291 3.250086 1.013977 1.656044 0.000000 3.538542 3.674438 3.287440 4.893746 3.038452 3.660041 2.097113 0.000000 3.517318 3.691606 4.763520 3.685782 2.585360 1.570949 3.068659 4.881729 0.000000 3.620669 3.502538 4.971584 3.673187 3.059815 2.106903 3.612879 5.323488 0.967010 0.000000 3.993970 4.377697 5.215998 3.875685 3.060772 2.114313 3.663564 5.605891 0.966934 1.534881 0.000000 3.483517 3.790225 3.484269 4.737026 2.586297 3.079845 1.572358 0.967252 4.215706 4.782744 4.883422 0.000000 4.043355 4.574472 3.849072 5.206709 3.064864 3.622156 2.115854 1.535163 4.774400 5.452085 5.315007 0.966977 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.8883,.3583,.0008;-.8326,.4692,1.3982;-1.8695,-.5614,-.3802;-1.1037,1.6115,-.5796;.4302,-.1615,-.5291;1.2391,.4048,-.2959;.6182,-1.1304,-.2968;.1444,-2.9767,.5778;2.5111,1.26,.0482;2.3065,1.8847,.7575;2.7648,1.8101,-.7055;.8948,-2.6334,.0731;.9316,-3.1787,-.7246; 1.8334417 1.6970457 1.0809678 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= 190 RedAO= T EigKep= 2.92D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 197 197 197 197 197 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -554.140929672463 -554.140929672 1 5.523864826259e+02 -2.014414170898e+03 5.594097408761e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415496100 LenY= 1415456850 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 8.2388 150.49 0.0307 0.000 30 33 0.19686 31 32 0.66355 31 34 0.10777 -553.838158535 2 Singlet-A 8.4078 147.46 0.1186 0.000 30 32 0.62792 31 33 0.29265 3 Singlet-A 8.8856 139.53 0.0227 0.000 29 32 0.63330 30 32 0.16825 31 33 -0.24685 4 Singlet-A 9.1214 135.93 0.0030 0.000 28 32 -0.25468 29 32 0.28058 30 32 -0.24494 31 33 0.53234 5 Singlet-A 9.1308 135.79 0.0009 0.000 28 32 0.63849 29 32 0.10847 31 33 0.21665 6 Singlet-A 9.2152 134.54 0.0002 0.000 28 32 -0.10234 30 33 0.63275 31 32 -0.22292 31 34 0.13640 7 Singlet-A 9.5251 130.17 0.0005 0.000 27 32 0.11363 29 33 -0.13138 30 33 -0.19056 31 34 0.64600 8 Singlet-A 9.6041 129.09 0.0035 0.000 27 32 0.66681 31 34 -0.13430 9 Singlet-A 9.6603 128.34 0.0131 0.000 26 32 0.18968 29 33 -0.27416 30 34 0.57436 31 35 0.13177 10 Singlet-A 9.6709 128.20 0.0072 0.000 29 33 0.57980 30 34 0.29290 31 35 -0.20790 11 Singlet-A 9.6841 128.03 0.0006 0.000 29 33 0.23685 31 34 0.12207 31 35 0.64440 12 Singlet-A 9.8080 126.41 0.0438 0.000 26 32 0.56814 28 33 -0.29800 30 34 -0.15956 30 35 0.21827 13 Singlet-A 9.8403 126.00 0.0234 0.000 25 32 -0.19326 26 32 -0.15584 30 34 0.10963 30 35 0.62356 14 Singlet-A 9.8912 125.35 0.0066 0.000 25 32 -0.15532 26 32 0.29730 28 33 0.59758 30 34 -0.12327 15 Singlet-A 9.9108 125.10 0.0077 0.000 25 32 0.44283 28 33 0.11687 29 34 0.45145 29 35 -0.13891 30 35 0.18693 16 Singlet-A 10.0330 123.58 0.0023 0.000 28 32 0.10430 28 34 0.69289 17 Singlet-A 10.0697 123.13 0.0033 0.000 25 32 -0.39985 28 33 -0.10078 29 34 0.52244 29 35 0.15540 18 Singlet-A 10.1902 121.67 0.0039 0.000 23 32 0.13461 25 32 0.24022 29 35 0.62444 19 Singlet-A 10.2279 121.22 0.1825 0.000 22 32 0.10400 24 32 0.56246 25 33 0.14608 28 35 0.34756 20 Singlet-A 10.2743 120.67 0.0530 0.000 22 32 0.39478 24 32 0.11631 25 33 0.15161 26 33 -0.23432 27 33 -0.18751 27 34 -0.17741 28 35 -0.39273 PT866.800S Mon Apr 24 22:08:22 2023 -24.64747 -24.64694 -24.64516 -19.17139 -19.15178 -19.15163 -6.86836 -1.20496 -1.16165 -1.15883 -1.07139 -1.03946 -1.03344 -0.59307 -0.59004 -0.55144 -0.55105 -0.53323 -0.50844 -0.49957 -0.44440 -0.42415 -0.42155 -0.41588 -0.40532 -0.39750 -0.38975 -0.37292 -0.36693 -0.35122 -0.34445 -0.00524 0.01817 0.02806 0.03679 0.07775 0.10430 0.11363 0.11878 0.13115 0.14073 0.15798 0.16219 0.18745 0.19139 0.19562 0.19831 0.20919 0.22550 0.23213 0.23559 0.25449 0.25966 0.26165 0.27203 0.27905 0.29557 0.29983 0.30538 0.32012 0.32804 0.33128 0.34646 0.35435 0.37242 0.38124 0.41525 0.47248 0.48813 0.49477 0.50017 0.50901 0.52271 0.52994 0.54547 0.56736 0.64562 0.65629 0.73996 0.92828 0.93258 0.94122 0.94584 0.97041 0.98854 1.00552 1.01427 1.02058 1.07766 1.14894 1.21239 1.23668 1.26149 1.28223 1.29723 1.32856 1.33018 1.34689 1.35357 1.36453 1.37094 1.38390 1.42040 1.42050 1.43123 1.44192 1.47578 1.48779 1.49364 1.54642 1.59044 1.60981 1.67562 1.70896 1.78013 1.85001 1.94368 1.95347 1.96148 1.97663 1.98365 2.03714 2.05802 2.07360 2.25026 2.26423 2.28808 2.34693 2.35470 2.56107 2.56506 2.56944 2.62085 2.78424 2.83700 3.08893 3.12108 3.13525 3.15651 3.21052 3.24269 3.28963 3.29301 3.43889 3.59280 3.65904 3.75758 3.77227 3.79096 3.79939 3.80351 3.82245 3.82976 3.85988 3.86790 3.87930 3.88897 3.96311 3.97072 4.08364 4.24340 4.26112 4.37886 4.63050 4.64342 4.96382 4.96735 5.04984 5.32875 5.36490 5.49701 5.58294 5.58682 5.73863 6.27940 6.28016 6.31018 6.35513 6.37922 6.39291 6.42992 6.56622 6.58389 14.53164 49.84113 49.87381 49.92456 66.81903 66.81932 66.82740 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 0.930612 -0.416580 -0.426045 -0.421944 -0.850431 0.570408 0.561623 0.336122 -0.646798 0.335113 0.336210 -0.645208 0.336918 0.00000 7.2568 -2.8330 -1.3544 7.9070 -43.7046 -20.9232 -42.0044 11.1147 -4.0646 2.7258 -8.1605 14.6208 -6.4603 11.1147 -4.0646 2.7258 17.2546 -43.6580 -4.1723 26.9709 25.7332 -6.6173 10.3071 -3.3179 -5.4324 4.5569 -545.7621 -287.0647 -133.3119 56.2934 -32.5282 55.9942 36.1481 2.1333 1.0969 -130.9662 -97.0905 -81.0417 -0.6690 -25.3409 11.9822 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES25 LAMSABHI 24-Apr-2023 0 Electronic spectrum 3Agua-BF3/ CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-554.1409297 RMSD=1.584e-09 PG=C01 [X(B1F3H6O3)] 0 -0.0017571036 -1.0892743649 0.1286636202 0 -0.1292397826 -0.983181781 1.5216488052 0 1.2176562896 -1.6830787533 -0.2091798641 0 -1.0836462853 -1.7932517777 -0.4078262697 0 -0.0076463543 0.288418732 -0.4970158743 0 -0.8345314971 0.8435395325 -0.3035786681 0 0.8214973386 0.837672288 -0.2995538148 0 2.7092044253 1.1434011245 0.5612460668 0 -2.1020769891 1.7280402088 -0.0227423118 0 -2.6079126174 1.3554116844 0.7123678994 0 -2.7049526521 1.707455042 -0.7784400782 0 2.1131254322 1.6765400201 0.0171611242 0 2.607892796 1.8582670447 -0.7935336347 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 C1[X(BF3H6O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.0018,-1.0893,.1287;-.1292,-.9832,1.5216;1.2177,-1.6831,-.2092;-1.0836,-1.7933,-.4078;-.0076,.2884,-.497;-.8345,.8435,-.3036;.8215,.8377,-.2996;2.7092,1.1434,.5612;-2.1021,1.728,-.0227;-2.6079,1.3554,.7124;-2.705,1.7075,-.7784;2.1131,1.6765,.0172;2.6079,1.8583,-.7935; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 3Agua-BF3/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 11 19 19 19 16 1 1 1 16 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 369 A 327 A 327 472 369 31 31 348.4784289127 13 13 13 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) -0.0104890190 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.402824 0.000000 1.397752 2.302119 0.000000 1.397816 2.299995 2.312486 0.000000 1.513125 2.388883 2.339021 2.345012 0.000000 2.148515 2.676902 3.256407 2.650584 1.014552 0.000000 2.138748 2.745212 2.553291 3.250086 1.013977 1.656044 0.000000 3.538542 3.674438 3.287440 4.893746 3.038452 3.660041 2.097113 0.000000 3.517318 3.691606 4.763520 3.685782 2.585360 1.570949 3.068659 4.881729 0.000000 3.620669 3.502538 4.971584 3.673187 3.059815 2.106903 3.612879 5.323488 0.967010 0.000000 3.993970 4.377697 5.215998 3.875685 3.060772 2.114313 3.663564 5.605891 0.966934 1.534881 0.000000 3.483517 3.790225 3.484269 4.737026 2.586297 3.079845 1.572358 0.967252 4.215706 4.782744 4.883422 0.000000 4.043355 4.574472 3.849072 5.206709 3.064864 3.622156 2.115854 1.535163 4.774400 5.452085 5.315007 0.966977 0.000000 BF3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 115.80440959999997 AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.8883,.3583,.0008;-.8326,.4692,1.3982;-1.8695,-.5614,-.3802;-1.1037,1.6115,-.5796;.4302,-.1615,-.5291;1.2391,.4048,-.2959;.6182,-1.1304,-.2968;.1444,-2.9767,.5778;2.5111,1.26,.0482;2.3065,1.8847,.7575;2.7648,1.8101,-.7055;.8948,-2.6334,.0731;.9316,-3.1787,-.7246; 1.8334417 1.6970457 1.0809678 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= 327 RedAO= T EigKep= 8.33D-05 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 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= 369 369 369 369 369 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -554.143264555039 -554.157316380594 -0.014051825556 -554.171574122707 -0.014257742113 -554.171706085398 -0.000131962691 -554.171714313052 -0.000008227654 -554.171714949108 -0.000000636056 -554.171714981859 -0.000000032752 -554.171714987293 -0.000000005434 -554.171714987305 -0.000000000012 -554.171714987322 -0.000000000017 -554.171714987 10 5.522962613587e+02 -2.014531160831e+03 5.595861667616e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298824 LenY= 1415162222 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. PT424S Mon Apr 24 22:09:16 2023 -24.64542 -24.64492 -24.64317 -19.16928 -19.15137 -19.15122 -6.85754 -1.20083 -1.15823 -1.15550 -1.06919 -1.03833 -1.03204 -0.58961 -0.58769 -0.55020 -0.54982 -0.52987 -0.50519 -0.49649 -0.44362 -0.42339 -0.41992 -0.41481 -0.40464 -0.39659 -0.38878 -0.37214 -0.36644 -0.35127 -0.34453 -0.00593 0.01766 0.02749 0.03615 0.07417 0.10013 0.11148 0.11445 0.12690 0.13825 0.15548 0.16026 0.18041 0.18407 0.18600 0.19440 0.20765 0.21597 0.22610 0.23106 0.23490 0.24668 0.25454 0.26551 0.27221 0.27822 0.28617 0.29505 0.30218 0.30948 0.32618 0.34266 0.35263 0.36265 0.37577 0.38524 0.42234 0.42611 0.45340 0.46234 0.47295 0.47578 0.48564 0.51278 0.51678 0.52805 0.54396 0.56795 0.59862 0.61099 0.62949 0.64473 0.67046 0.68418 0.70281 0.72883 0.73922 0.75558 0.77540 0.83019 0.84319 0.87550 0.88319 0.89495 0.91955 0.94659 0.97186 0.97464 0.98898 1.00222 1.02275 1.04181 1.05822 1.07474 1.10384 1.11875 1.13367 1.14481 1.17359 1.18558 1.19044 1.20255 1.20461 1.21725 1.23724 1.26855 1.27716 1.28772 1.29619 1.30561 1.32625 1.33426 1.34721 1.35056 1.36439 1.37737 1.39098 1.39533 1.41044 1.43309 1.45225 1.46176 1.48452 1.53075 1.53235 1.54108 1.56781 1.57042 1.60109 1.62025 1.62859 1.64313 1.65334 1.68172 1.69944 1.72824 1.74971 1.79080 1.82861 1.86071 1.97463 1.99124 2.01288 2.07625 2.09674 2.16985 2.25679 2.26755 2.27607 2.33048 2.49824 2.55056 2.57433 2.62625 2.65835 2.69300 2.70477 2.72039 2.75985 2.79300 2.82342 2.96280 3.01248 3.06633 3.14789 3.15751 3.22517 3.24361 3.26860 3.27332 3.29836 3.34224 3.36962 3.37139 3.44813 3.45360 3.47493 3.57694 3.62305 3.63460 3.65288 3.66609 3.75647 3.94631 3.98879 4.00409 4.02390 4.03037 4.22318 4.22446 4.25929 4.26700 4.34931 4.55910 4.56238 4.60884 4.62099 4.62358 4.64440 4.64759 4.67948 4.69588 4.72799 4.72981 4.74621 4.75201 4.75281 4.77562 4.78344 4.86993 4.89815 4.94280 4.94978 4.95567 4.99312 5.05770 5.06879 5.09146 5.11274 5.13375 5.13515 5.19872 5.22186 5.23553 5.25630 5.25866 5.32511 5.39949 5.40347 5.42250 5.49281 5.57652 5.58251 5.59497 5.61439 5.62649 5.70064 5.71616 5.71687 5.78755 5.85133 5.91931 6.05592 6.33369 6.34496 6.43371 6.46539 6.49180 6.50170 6.64176 6.64572 6.64683 6.64883 6.65411 6.68758 6.71332 6.73821 6.74743 6.78797 6.87325 6.90540 6.91925 6.93865 6.95251 6.98056 6.98351 7.01029 7.02678 7.13712 7.16012 7.21361 7.33278 7.34925 7.40293 7.40793 7.42117 7.63477 8.01754 8.01836 14.38858 14.39865 14.39977 14.40190 14.41039 14.41629 14.43832 14.46201 14.56929 14.64862 14.65090 14.78304 14.96358 15.05183 15.05187 15.96165 19.31301 19.32637 19.32747 19.35445 19.35620 19.36083 19.37729 19.38864 19.43755 19.44575 19.44704 19.48958 19.56830 19.59942 19.60303 49.97123 49.98328 50.08329 66.97542 67.06436 67.06612 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 B F F F O H H H O H H O H 1.234630 -0.482968 -0.461136 -0.457980 -1.107910 0.656145 0.645940 0.309691 -0.619139 0.302889 0.302937 -0.629649 0.306550 -0.00000 7.3173 -2.8581 -1.3100 7.9642 -43.1967 -21.2173 -41.7570 10.7374 -3.9488 2.6240 -7.8064 14.1731 -6.3667 10.7374 -3.9488 2.6240 17.9868 -42.8673 -4.1132 26.6060 24.8027 -6.3947 10.2367 -3.2858 -5.2387 4.4047 -541.5628 -292.8298 -133.0998 54.0453 -31.8019 53.7040 35.5223 2.0645 1.1089 -131.3430 -96.7619 -80.8154 -1.0382 -25.0181 11.8301 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES25 LAMSABHI 24-Apr-2023 0 Single Point 3Agua-BF3/ CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-554.171715 RMSD=2.826e-09 Dipole=-0.0242194,3.0480579,-0.7257033 Quadrupole=13.7927106,-9.5063294,-4.2863813,-0.1785151,-0.6594935,-3.1238464 PG=C01[X(B1F3H6O3)] 0 -0.0017571036 -1.0892743649 0.1286636202 0 -0.1292397826 -0.983181781 1.5216488052 0 1.2176562896 -1.6830787533 -0.2091798641 0 -1.0836462853 -1.7932517777 -0.4078262697 0 -0.0076463543 0.288418732 -0.4970158743 0 -0.8345314971 0.8435395325 -0.3035786681 0 0.8214973386 0.837672288 -0.2995538148 0 2.7092044253 1.1434011245 0.5612460668 0 -2.1020769891 1.7280402088 -0.0227423118 0 -2.6079126174 1.3554116844 0.7123678994 0 -2.7049526521 1.707455042 -0.7784400782 0 2.1131254322 1.6765400201 0.0171611242 0 2.607892796 1.8582670447 -0.7935336347