Gaussian 16 GINC-CIBELES2-162 LAMSABHI Optimization 5H2O-BF3/ CONF22 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.7854,.2295,-.3991;-.4803,2.2241,-.2772;-.8164,2.1237,.6415;-2.5106,1.1944,-1.7667;-2.2602,.2916,-1.534;-1.2585,2.0671,-.8557;-2.4124,1.2501,-2.7193;.8303,.1912,-.6673;.313,1.1144,-.4967;-1.3645,1.3831,2.1582;-.9144,.5299,2.1118;-2.3011,1.1757,2.1321;3.2908,-.2096,.2227;3.3462,-1.1117,-.1107;3.1747,-.3067,1.1723;.1769,-1.0736,-.1252;.9732,-2.1292,-.4915;.1017,-.9762,1.2725;-1.0977,-1.1433,-.6712; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070920/Gau-12150.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070920/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF22/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 5H2O-BF3/ CONF22 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 4 8 8 10 10 13 13 16 16 16 8 13 3 6 9 10 5 6 7 9 16 11 12 14 15 17 18 19 0.9928 1.6869 0.9834 0.9823 1.3816 1.7746 0.9653 1.7775 0.9594 1.0719 1.5233 0.9657 0.9597 0.9633 0.9616 1.372 1.4031 1.3883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 8 3 3 6 2 5 5 6 2 1 1 9 3 3 11 1 1 14 8 8 8 17 17 18 1 2 2 2 3 4 4 4 6 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 13 6 9 9 10 6 7 7 4 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 161.4516 105.2481 105.2266 103.4662 161.1974 98.7935 105.49 114.0965 159.786 112.8286 110.397 116.841 100.5836 111.6135 105.2231 99.6426 106.4074 104.7288 107.1493 108.6555 107.1887 110.5165 112.9053 110.2392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 2 2 9 9 8 8 5 5 -1 -2 174.2916 estimate D2E/DX2|estimate D2E/DX2 182.5 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 13 13 8 8 6 9 3 9 3 3 6 6 2 2 5 5 7 1 1 1 9 9 9 3 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 8 8 8 8 8 8 10 13 8 8 13 13 3 3 6 6 8 8 8 8 10 10 6 6 6 16 16 16 16 16 16 11 14 9 16 14 15 10 10 4 4 1 16 1 16 11 12 2 7 2 17 18 19 17 18 19 12 15 141.1615 8.3817 41.9662 -66.6281 79.4356 -29.4906 -79.8052 30.3882 -88.1511 41.5904 162.6945 -67.564 24.7072 -86.4762 0.7671 111.4217 -110.6547 -51.3586 68.0679 -172.8128 177.9435 -62.63 56.4894 -116.0524 -109.9324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 267 A 258 A 404 267 564.2079871734 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= 2.38D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 27 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00120 0.00324 0.00422 0.00622 0.01219 0.01466 0.01893 0.02232 0.02616 0.03137 0.03874 0.04833 0.05555 0.05791 0.06413 0.06632 0.07329 0.07436 0.09651 0.10846 0.11968 0.12383 0.12951 0.13631 0.14313 0.15342 0.15684 0.16013 0.19725 0.21453 0.23867 0.25633 0.26328 0.27390 0.32246 0.34598 0.41229 0.44939 0.50023 0.50066 0.50883 0.51891 0.54398 0.54784 0.55048 0.55487 0.55653 0.61815 0.93039 2.13964 -6.45048612e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 1.86984 3.24295 1.85541 1.85395 2.69391 3.38766 1.83576 3.40025 1.81668 2.00099 2.88215 1.83627 1.81684 1.83058 1.81882 2.62178 2.66470 2.63660 2.71501 1.84774 1.85820 1.81790 2.75520 1.78732 1.86168 2.24531 2.73277 1.99905 1.94430 2.02185 1.76256 2.19990 1.86203 1.67361 2.15494 1.85844 1.86362 1.89514 1.86702 1.93223 1.97734 1.92466 3.02418 3.18204 2.78512 0.44789 -0.03271 -2.02607 1.67115 -0.25635 -1.43352 0.52236 -1.44845 0.85569 2.90803 -1.07101 -0.15851 -2.25642 -0.14421 2.15543 -2.29964 -0.70160 1.38245 -2.82375 -3.02757 -0.94352 1.13347 -2.32397 -2.22520 -0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00003 0.00000 -0.00000 -0.00001 -0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00004 0.00036 -0.00006 0.00002 -0.00005 0.00043 -0.00002 -0.00038 -0.00000 0.00001 0.00004 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00005 0.00003 0.00000 -0.00015 0.00005 0.00010 0.00006 -0.00004 -0.00056 0.00007 -0.00012 -0.00012 -0.00003 -0.00001 0.00038 0.00004 -0.00011 -0.00003 -0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00010 0.00003 0.00009 0.00037 -0.00005 0.00008 0.00021 0.00021 -0.00023 -0.00038 0.00056 0.00018 0.00058 0.00020 -0.00037 -0.00065 0.00017 -0.00044 0.00061 -0.00045 -0.00047 -0.00044 -0.00012 -0.00015 -0.00011 -0.00046 0.00010 -0.00000 -0.00007 0.00001 0.00003 0.00016 0.00003 0.00001 -0.00026 0.00001 -0.00006 -0.00000 0.00002 0.00001 0.00000 0.00001 -0.00003 0.00010 -0.00006 0.00004 -0.00002 0.00001 -0.00005 -0.00014 0.00005 -0.00001 -0.00013 0.00005 -0.00001 0.00006 0.00009 -0.00007 0.00011 -0.00003 0.00002 -0.00013 -0.00003 -0.00000 -0.00004 0.00002 -0.00001 0.00005 -0.00002 0.00002 0.00003 0.00054 0.00037 -0.00037 -0.00029 -0.00036 -0.00029 -0.00001 -0.00003 0.00002 0.00017 0.00006 0.00021 0.00025 0.00029 -0.00005 -0.00005 0.00000 0.00014 0.00011 0.00007 0.00001 -0.00002 -0.00006 -0.00007 0.00015 -0.00004 0.00029 -0.00005 0.00005 0.00010 0.00046 -0.00002 -0.00063 0.00001 -0.00006 0.00004 -0.00001 -0.00001 -0.00001 -0.00000 -0.00005 0.00007 -0.00011 0.00007 -0.00002 -0.00015 -0.00000 -0.00004 0.00012 -0.00005 -0.00069 0.00012 -0.00013 -0.00006 0.00006 -0.00008 0.00049 0.00000 -0.00010 -0.00016 -0.00005 -0.00004 -0.00002 0.00002 -0.00002 0.00006 -0.00001 0.00011 0.00006 0.00063 0.00073 -0.00042 -0.00021 -0.00015 -0.00008 -0.00024 -0.00041 0.00058 0.00035 0.00064 0.00041 -0.00012 -0.00036 0.00013 -0.00049 0.00061 -0.00030 -0.00037 -0.00037 -0.00011 -0.00017 -0.00017 -0.00053 0.00024 1.86979 3.24324 1.85536 1.85400 2.69401 3.38813 1.83575 3.39962 1.81669 2.00094 2.88218 1.83627 1.81683 1.83057 1.81881 2.62173 2.66477 2.63649 2.71508 1.84772 1.85806 1.81790 2.75516 1.78744 1.86163 2.24462 2.73290 1.99892 1.94424 2.02191 1.76248 2.20039 1.86204 1.67351 2.15477 1.85838 1.86357 1.89512 1.86704 1.93220 1.97740 1.92466 3.02429 3.18210 2.78576 0.44863 -0.03314 -2.02628 1.67100 -0.25643 -1.43376 0.52195 -1.44787 0.85604 2.90867 -1.07060 -0.15862 -2.25678 -0.14409 2.15494 -2.29903 -0.70190 1.38209 -2.82411 -3.02767 -0.94368 1.13330 -2.32450 -2.22496 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000012 0.001530 0.000442 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.225160e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 4 8 8 10 10 13 13 16 16 16 8 13 3 6 9 10 5 6 7 9 16 11 12 14 15 17 18 19 0.9895 1.7161 0.9818 0.9811 1.4256 1.7927 0.9714 1.7993 0.9613 1.0589 1.5252 0.9717 0.9614 0.9687 0.9625 1.3874 1.4101 1.3952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 8 3 3 6 2 5 5 6 2 1 1 9 3 3 11 1 1 14 8 8 8 17 17 18 1 2 2 2 3 4 4 4 6 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 13 6 9 9 10 6 7 7 4 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 155.5588 105.8678 106.4672 104.1582 157.8611 102.4062 106.6663 128.6467 156.5764 114.5372 111.4 115.8433 100.987 126.0449 106.6866 95.8905 123.4687 106.4807 106.7774 108.5834 106.9722 110.7085 113.2932 110.275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 2 9 8 5 -1 173.2725 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 13 13 8 8 6 9 3 9 3 3 6 6 2 2 5 5 7 1 1 1 9 9 9 3 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 8 8 8 8 8 8 10 8 8 13 13 3 3 6 6 8 8 8 8 10 10 6 6 6 16 16 16 16 16 16 11 9 16 14 15 10 10 4 4 1 16 1 16 11 12 2 7 2 17 18 19 17 18 19 12 159.5759 25.6623 -1.8744 -116.0852 95.7499 -14.6877 -82.1345 29.9289 -82.9901 49.0277 166.6176 -61.3646 -9.0818 -129.2832 -8.2628 123.4968 -131.7597 -40.1986 79.2088 -161.7887 -173.4669 -54.0595 64.943 -133.1534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0183889654 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.7854,.2295,-.3991;-.4803,2.2241,-.2772;-.8164,2.1237,.6415;-2.5106,1.1944,-1.7667;-2.2602,.2916,-1.534;-1.2585,2.0671,-.8557;-2.4124,1.2501,-2.7194;.8303,.1912,-.6673;.313,1.1144,-.4967;-1.3645,1.3831,2.1582;-.9144,.5299,2.1118;-2.3011,1.1756,2.1321;3.2908,-.2096,.2227;3.3462,-1.1117,-.1107;3.1747,-.3067,1.1723;.1769,-1.0736,-.1252;.9732,-2.1292,-.4915;.1016,-.9762,1.2725;-1.0977,-1.1433,-.6712; 0.000000 3.021042 0.000000 3.382339 0.983405 0.000000 4.610577 2.720535 3.087562 0.000000 4.202236 2.912449 3.189608 0.965342 0.000000 3.584760 0.982300 1.562085 1.777481 2.148477 0.000000 4.903752 3.262802 3.821687 0.959355 1.531965 2.339276 0.000000 0.992848 2.450037 2.856430 3.657412 3.211242 2.813799 3.980814 0.000000 1.720647 1.381647 1.894659 3.097094 2.893806 1.872423 3.519381 1.071941 0.000000 4.218112 2.724069 1.774641 4.093164 3.952992 3.092379 4.990633 3.771131 3.151972 0.000000 3.699158 2.960801 2.170620 4.246436 3.893586 3.359691 5.109095 3.298826 2.941535 0.965749 0.000000 4.899148 3.196809 2.307595 3.904414 3.771385 3.287653 4.853272 4.314098 3.707823 0.959684 1.529832 0.000000 1.686884 4.515968 4.742262 6.291696 5.843847 5.200211 6.581224 2.647067 3.337358 5.287246 4.668993 6.069138 0.000000 2.077936 5.079058 5.325456 6.508630 5.951982 5.644663 6.748609 2.887374 3.782137 5.793307 5.078085 6.492602 0.963268 0.000000 2.164889 4.675952 4.702889 6.573695 6.100792 5.422200 6.984527 3.021313 3.604767 4.942800 4.278187 5.753482 0.961641 1.524355 0.000000 2.088118 3.366023 3.434706 3.880881 3.128584 3.529596 4.339777 1.523255 2.223481 3.691283 2.960859 4.036745 3.250168 3.169491 3.355314 0.000000 2.496300 4.594559 4.751140 4.980932 4.171584 4.766761 5.276869 2.331374 3.310100 4.982185 4.172678 5.341015 3.092855 2.609807 3.306970 1.372040 0.000000 2.661357 3.603092 3.293964 4.557629 3.880979 3.954838 5.216465 2.378327 2.746879 2.915537 2.001293 3.338048 3.443893 3.529668 3.146689 1.403130 2.280508 0.000000 3.204809 3.446204 3.532070 2.943072 2.038394 3.219770 3.413523 2.344728 2.667905 3.802574 3.252449 3.831995 4.574854 4.479138 4.727699 1.388347 2.300605 2.289997 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.395,.3098,-1.1985;-1.5471,.9853,-1.3179;-1.6805,1.5423,-.5185;-2.8988,-1.2897,-.6867;-2.1936,-1.5769,-.0935;-2.1891,.2472,-1.2286;-2.9479,-1.961,-1.3703;.5752,-.1671,-.9049;-.3233,.3715,-1.1325;-1.5972,2.1259,1.1553;-.7786,1.7062,1.449;-2.2875,1.74,1.699;2.9674,.92,-1.2248;3.4452,.1489,-.9008;3.0224,1.5601,-.5092;.7345,-.6655,.5257;1.917,-1.359,.5831;.7722,.4427,1.3855;-.3703,-1.4567,.81; 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0.000000 3.075898 0.000000 3.435672 0.981839 0.000000 4.594201 2.727580 3.103548 0.000000 4.145202 2.962746 3.299029 0.971444 0.000000 3.635643 0.981069 1.566283 1.799334 2.220894 0.000000 5.212635 3.463440 3.961704 0.961346 1.550343 2.514428 0.000000 0.989475 2.479759 2.905303 3.627434 3.155766 2.844704 4.256666 0.000000 1.723514 1.425553 1.946721 3.097384 2.890377 1.918040 3.798335 1.058879 0.000000 4.129137 2.727341 1.792675 4.192558 4.168443 3.153761 5.143545 3.742019 3.133583 0.000000 3.674668 2.947271 2.195883 4.118564 3.870210 3.315304 5.076102 3.277642 2.920841 0.971714 0.000000 5.038226 3.432824 2.483213 4.458683 4.492360 3.673814 5.394175 4.584763 3.974632 0.961429 1.550832 0.000000 1.716094 4.696284 4.935934 6.275445 5.747671 5.332648 6.878576 2.648730 3.415133 5.291837 4.763328 6.197282 0.000000 2.055377 5.065843 5.267337 6.282927 5.630725 5.584953 6.875800 2.772346 3.701136 5.472758 4.800274 6.315645 0.968702 0.000000 2.386022 5.093602 5.185696 6.898362 6.402646 5.827322 7.571461 3.318016 3.942271 5.307771 4.820254 6.197826 0.962476 1.547174 0.000000 2.099160 3.367661 3.491927 3.708394 2.946652 3.494680 4.390386 1.525166 2.203479 3.736584 2.968096 4.400831 3.219374 2.881534 3.798931 0.000000 2.443903 4.617239 4.788128 4.935446 4.100354 4.798709 5.500490 2.339348 3.299506 4.926022 4.089286 5.598642 2.820830 2.122507 3.447017 1.387384 0.000000 2.762064 3.483127 3.202946 4.162262 3.529677 3.745679 5.009002 2.384378 2.670968 2.768410 1.848085 3.348682 3.677802 3.408738 3.931861 1.410098 2.301477 0.000000 3.197682 3.534938 3.750794 2.790946 1.867151 3.262386 3.347801 2.348433 2.709817 4.173793 3.499452 4.650595 4.492809 4.139807 5.151791 1.395231 2.324309 2.301862 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.4015,.3774,-1.1767;-1.6215,.9116,-1.3693;-1.7879,1.5289,-.6241;-2.7809,-1.41,-.5293;-1.9948,-1.7124,-.0452;-2.2267,.1524,-1.229;-3.1374,-2.1785,-.9837;.5873,-.1191,-.913;-.3218,.365,-1.1587;-1.5494,2.3049,.9742;-.8858,1.7152,1.3692;-2.2269,2.4447,1.6419;3.0667,.7888,-1.1225;3.2978,.1744,-.4101;3.3912,1.6539,-.853;.6949,-.6469,.5139;1.9954,-1.1025,.6753;.4228,.4108,1.406;-.2628,-1.6523,.6496; 1.2774395 0.7786738 0.6798966 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.47D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 -1.34997929e-01 1.56681616e-01 -3.17285493e-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 -0.001876253 0.000012216 -0.000694925 -0.000409204 0.002218736 0.000194969 -0.000556235 0.000939297 0.000614369 0.000570143 0.003076438 0.001965823 0.001501659 -0.005867026 0.001499240 -0.000843644 0.000975403 -0.000020980 -0.001127699 0.000082649 -0.003729829 0.002303208 0.002536835 -0.000841093 0.001082382 -0.003012774 -0.000071054 0.001339917 0.003530018 -0.000987180 0.002547631 -0.005758222 -0.000222888 -0.003441429 -0.000561893 0.001322880 -0.000370818 0.001726966 -0.001451873 0.000587871 -0.003183745 -0.001153860 0.000769768 -0.000038602 0.003372252 0.000458179 -0.000036824 -0.001988985 0.006510787 -0.005166205 -0.002062314 -0.001115127 0.004595825 0.007973220 -0.007931135 0.003930909 -0.003717770 0.007973220 0.002829337 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.068289104237 -707.068289682184 -0.000000577948 -707.068289686044 -0.000000003859 -707.068289687665 -0.000000001622 -707.068289688041 -0.000000000375 -707.068289688056 -0.000000000015 -707.068289688 6 7.049454925647e+02 -2.806796909583e+03 8.306466794125e+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) PT7573.200S Fri Apr 21 22:30:23 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 0.503222 -0.749082 0.407902 -0.561695 0.294794 0.393717 0.268468 -0.941513 0.586563 -0.555820 0.287997 0.266857 -0.547196 0.288681 0.279205 0.928934 -0.363875 -0.402646 -0.384511 0.00000 -24.65665 -24.65511 -24.65232 -19.17928 -19.16819 -19.14783 -19.14734 -19.14339 -6.87764 -1.21355 -1.17181 -1.16835 -1.07990 -1.05600 -1.04314 -1.03682 -1.02499 -0.61083 -0.60005 -0.57604 -0.57012 -0.56625 -0.55227 -0.53329 -0.51494 -0.50744 -0.45346 -0.43915 -0.43234 -0.42689 -0.42088 -0.41452 -0.40713 -0.40093 -0.38963 -0.38064 -0.37616 -0.35878 -0.34946 -0.34198 -0.33585 -0.01837 -0.00039 0.01819 0.04106 0.05663 0.07409 0.07924 0.09298 0.11351 0.11717 0.12529 0.13354 0.14068 0.14766 0.15659 0.15966 0.16232 0.17243 0.17556 0.18472 0.19430 0.20128 0.20434 0.22071 0.23453 0.23905 0.24327 0.25481 0.25871 0.26748 0.27337 0.28312 0.28952 0.29771 0.30095 0.31428 0.31727 0.33040 0.34141 0.34856 0.35459 0.37136 0.37640 0.39732 0.40190 0.42431 0.44717 0.45903 0.48128 0.48431 0.49987 0.50760 0.51255 0.52028 0.53931 0.54994 0.56221 0.56779 0.59041 0.62150 0.63362 0.64565 0.67531 0.74703 0.88871 0.91714 0.93570 0.94483 0.96521 0.97873 0.98844 0.99223 1.00919 1.01292 1.01817 1.03780 1.06318 1.07906 1.08155 1.09390 1.15032 1.21419 1.21803 1.24410 1.25494 1.27040 1.28499 1.30855 1.32085 1.32736 1.33354 1.35071 1.36298 1.36856 1.37915 1.38795 1.40340 1.41155 1.42617 1.44169 1.45114 1.45800 1.46894 1.48656 1.52855 1.55353 1.56797 1.58792 1.59933 1.60220 1.66702 1.68836 1.71970 1.73091 1.74711 1.79884 1.90405 1.93764 1.96099 1.97439 1.99864 2.02669 2.05293 2.06444 2.09190 2.19476 2.20844 2.22735 2.25207 2.26199 2.27228 2.35225 2.38765 2.41969 2.45225 2.46969 2.48010 2.59597 2.65069 2.65982 2.70490 2.74289 2.78431 2.86902 3.06844 3.07274 3.09614 3.10321 3.13207 3.15002 3.18970 3.19583 3.20746 3.26068 3.28779 3.29350 3.30246 3.32208 3.42640 3.59596 3.66013 3.69056 3.69790 3.76964 3.77634 3.79457 3.80288 3.81099 3.82986 3.83715 3.85069 3.86714 3.87866 3.88757 3.89737 3.91444 3.96176 3.97318 4.07420 4.24182 4.25646 4.37133 4.63950 4.65878 4.94815 4.95918 4.96510 4.99163 5.05976 5.31744 5.33926 5.35672 5.37236 5.44980 5.58998 5.61176 5.63580 5.64648 5.77807 6.29628 6.31911 6.36301 6.37410 6.43287 6.44055 6.44604 6.64208 6.65531 14.53329 49.83737 49.85367 49.86746 49.89888 49.94382 66.82021 66.83507 66.83906 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 0.492544 -0.711343 0.393811 -0.601084 0.297433 0.375774 0.287004 -0.901179 0.589320 -0.585026 0.282321 0.278479 -0.560857 0.287721 0.279747 0.950330 -0.374730 -0.394545 -0.385720 -0.00000 -2.25132518e-01 5.41649766e-01 -5.49575595e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5722 1.3767 -0.1397 1.4975 -42.6250 -50.9461 -56.7758 9.5400 -1.9871 6.6135 7.4906 -0.8305 -6.6601 9.5400 -1.9871 6.6135 16.9578 -13.9144 18.3307 -10.2373 14.5064 7.3250 -15.6589 1.4868 -2.1842 -19.9984 -971.9134 -545.8513 -363.6095 82.3082 35.2790 71.6807 24.0381 -9.1817 28.8061 -168.9696 -250.2770 -132.2495 52.8869 -13.2791 -4.9495 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0682897 5.698E-9 1.604E-5 5.805649,-9.358447,3.552798,-3.1980352,4.8543372,-1.9692673 C01 [X(B1F3H10O5)] -0.0429819 0.439438 0.3900465 -0.000004788 0.000005128 0.000018784 0.000010223 0.000017823 0.000002022 -0.000000416 0.000014840 0.000012759 0.000001415 0.000001140 0.000019261 -0.000000049 -0.000008267 0.000002436 -0.000021262 -0.000022166 -0.000017936 0.000007524 0.000011795 -0.000007911 -0.000011464 0.000002777 0.000005787 0.000026465 -0.000017803 -0.000012396 -0.000005596 0.000020130 -0.000010581 0.000001888 -0.000015129 -0.000007583 -0.000000415 -0.000011163 0.000012225 0.000005424 0.000001521 -0.000023072 -0.000000573 -0.000004119 0.000002680 -0.000004729 0.000001865 0.000009181 -0.000004358 -0.000026761 -0.000069248 -0.000002913 0.000010152 0.000005854 -0.000015061 0.000009180 0.000039815 0.000018684 0.000009058 0.000017922 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.8094,.3025,-.3049;-.5563,2.268,-.2661;-.9084,2.1769,.6459;-2.4679,1.0673,-1.7972;-2.094,.1766,-1.6943;-1.3111,2.0822,-.8647;-2.7328,1.1505,-2.7175;.8781,.2798,-.6386;.3285,1.1689,-.4692;-1.2803,1.3859,2.211;-1.0343,.4661,2.0167;-2.1403,1.3569,2.64;3.2973,-.3716,.2211;3.0196,-1.2965,.1456;3.6439,-.2624,1.1123;.1788,-1.0184,-.2491;1.1082,-2.0365,-.4058;-.2323,-.9213,1.0962;-.9302,-1.1504,-1.0853; Gaussian 16 GINC-CIBELES2-162 LAMSABHI Optimization 5H2O-BF3/ CONF22 gas EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.8094,.3025,-.3049;-.5563,2.268,-.2661;-.9084,2.1769,.6459;-2.4679,1.0673,-1.7972;-2.094,.1766,-1.6943;-1.3111,2.0822,-.8647;-2.7328,1.1505,-2.7175;.8781,.2798,-.6386;.3285,1.1689,-.4692;-1.2803,1.3859,2.211;-1.0343,.4661,2.0167;-2.1403,1.3569,2.64;3.2973,-.3716,.2211;3.0196,-1.2965,.1456;3.6439,-.2624,1.1123;.1789,-1.0184,-.2491;1.1082,-2.0365,-.4058;-.2323,-.9213,1.0962;-.9302,-1.1504,-1.0853; Optimization 5H2O-BF3/ CONF22 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/CONF22/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 4 8 8 10 10 13 13 16 16 16 8 13 3 6 9 10 5 6 7 9 16 11 12 14 15 17 18 19 0.9895 1.7161 0.9818 0.9811 1.4256 1.7927 0.9714 1.7993 0.9613 1.0589 1.5252 0.9717 0.9614 0.9687 0.9625 1.3874 1.4101 1.3952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 8 3 3 6 2 5 5 6 2 1 1 9 3 3 11 1 1 14 8 8 8 17 17 18 1 2 2 2 3 4 4 4 6 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 13 6 9 9 10 6 7 7 4 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 155.5588 105.8678 106.4672 104.1582 157.8611 102.4062 106.6663 128.6467 156.5764 114.5372 111.4 115.8433 100.987 126.0449 106.6866 95.8905 123.4687 106.4807 106.7774 108.5834 106.9722 110.7085 113.2932 110.275 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 2 2 9 9 8 8 5 5 -1 -2 173.2725 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.3175 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 13 13 8 8 6 9 3 9 3 3 6 6 2 2 5 5 7 1 1 1 9 9 9 3 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 8 8 8 8 8 8 10 13 8 8 13 13 3 3 6 6 8 8 8 8 10 10 6 6 6 16 16 16 16 16 16 11 14 9 16 14 15 10 10 4 4 1 16 1 16 11 12 2 7 2 17 18 19 17 18 19 12 15 159.5759 25.6623 -1.8744 -116.0852 95.7499 -14.6877 -82.1345 29.9289 -82.9901 49.0277 166.6176 -61.3646 -9.0818 -129.2832 -8.2628 123.4968 -131.7597 -40.1986 79.2088 -161.7887 -173.4669 -54.0595 64.943 -133.1534 -127.4946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00049 0.00058 0.00083 0.00160 0.00229 0.00303 0.00325 0.00470 0.00606 0.01117 0.01202 0.01378 0.01550 0.01762 0.01989 0.02392 0.03024 0.03151 0.03501 0.03943 0.04128 0.05008 0.05391 0.06487 0.07121 0.08249 0.09394 0.09795 0.10127 0.11056 0.11723 0.13779 0.15121 0.18919 0.21884 0.28139 0.29139 0.31788 0.37808 0.40184 0.46207 0.46492 0.47452 0.49458 0.49708 0.51288 0.53992 0.54283 0.54308 0.68689 1.12287 Angle between quadratic step and forces= 73.60 degrees. 1 2 3 0.00258887 0.00000813 0.00000000 0.00000604 0.00000097 0.00000097 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 1.86984 3.24295 1.85541 1.85395 2.69391 3.38766 1.83576 3.40025 1.81668 2.00099 2.88215 1.83627 1.81684 1.83058 1.81882 2.62178 2.66470 2.63660 2.71501 1.84774 1.85820 1.81790 2.75520 1.78732 1.86168 2.24531 2.73277 1.99905 1.94430 2.02185 1.76256 2.19990 1.86203 1.67361 2.15494 1.85844 1.86362 1.89514 1.86702 1.93223 1.97734 1.92466 3.02418 3.18204 2.78512 0.44789 -0.03271 -2.02607 1.67115 -0.25635 -1.43352 0.52236 -1.44845 0.85569 2.90803 -1.07101 -0.15851 -2.25642 -0.14421 2.15543 -2.29964 -0.70160 1.38245 -2.82375 -3.02757 -0.94352 1.13347 -2.32397 -2.22520 -0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00003 0.00000 -0.00000 -0.00001 -0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00056 -0.00010 0.00017 0.00081 0.00121 0.00002 -0.00172 0.00004 -0.00030 0.00007 0.00003 -0.00001 0.00001 0.00003 -0.00005 0.00018 -0.00017 0.00035 0.00003 0.00018 -0.00042 -0.00187 0.00008 -0.00012 -0.00377 0.00200 -0.00011 0.00008 0.00026 0.00004 0.00324 0.00006 -0.00002 -0.00101 -0.00009 -0.00008 -0.00010 0.00008 0.00000 0.00010 -0.00001 -0.00011 -0.00003 0.00200 0.00165 -0.00163 -0.00108 -0.00153 -0.00114 -0.00394 -0.00390 0.00280 0.00305 0.00287 0.00312 -0.00163 -0.00386 0.00296 -0.00309 0.00605 0.00062 0.00053 0.00051 0.00045 0.00036 0.00033 -0.00387 0.00116 0.00006 -0.00056 -0.00010 0.00017 0.00081 0.00121 0.00002 -0.00172 0.00004 -0.00030 0.00007 0.00003 -0.00001 0.00001 0.00003 -0.00005 0.00018 -0.00017 0.00035 0.00003 0.00018 -0.00042 -0.00187 0.00008 -0.00013 -0.00378 0.00200 -0.00011 0.00008 0.00026 0.00004 0.00324 0.00006 -0.00002 -0.00101 -0.00009 -0.00008 -0.00010 0.00008 0.00000 0.00010 -0.00001 -0.00011 -0.00003 0.00200 0.00165 -0.00163 -0.00108 -0.00153 -0.00114 -0.00394 -0.00390 0.00280 0.00305 0.00287 0.00312 -0.00163 -0.00386 0.00296 -0.00309 0.00605 0.00062 0.00053 0.00051 0.00045 0.00035 0.00033 -0.00387 0.00116 1.86989 3.24238 1.85530 1.85412 2.69471 3.38887 1.83579 3.39853 1.81672 2.00069 2.88222 1.83630 1.81683 1.83059 1.81884 2.62172 2.66488 2.63643 2.71536 1.84777 1.85838 1.81748 2.75332 1.78740 1.86155 2.24153 2.73477 1.99894 1.94437 2.02210 1.76260 2.20314 1.86209 1.67358 2.15392 1.85835 1.86354 1.89504 1.86709 1.93223 1.97743 1.92465 3.02406 3.18201 2.78713 0.44955 -0.03434 -2.02715 1.66962 -0.25749 -1.43746 0.51846 -1.44565 0.85874 2.91090 -1.06789 -0.16014 -2.26027 -0.14125 2.15234 -2.29359 -0.70098 1.38298 -2.82324 -3.02712 -0.94316 1.13380 -2.32784 -2.22404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000012 0.010526 0.002591 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.971233e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 564.1545697188 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) -0.0181218008 0.000000 3.075898 0.000000 3.435672 0.981839 0.000000 4.594201 2.727580 3.103548 0.000000 4.145202 2.962746 3.299029 0.971444 0.000000 3.635643 0.981069 1.566283 1.799334 2.220894 0.000000 5.212635 3.463440 3.961704 0.961346 1.550343 2.514428 0.000000 0.989475 2.479759 2.905303 3.627434 3.155766 2.844704 4.256666 0.000000 1.723514 1.425553 1.946721 3.097384 2.890377 1.918040 3.798335 1.058879 0.000000 4.129137 2.727341 1.792675 4.192558 4.168443 3.153761 5.143545 3.742019 3.133583 0.000000 3.674668 2.947271 2.195883 4.118564 3.870210 3.315304 5.076102 3.277642 2.920841 0.971714 0.000000 5.038226 3.432824 2.483213 4.458683 4.492360 3.673814 5.394175 4.584763 3.974632 0.961429 1.550832 0.000000 1.716094 4.696284 4.935934 6.275445 5.747671 5.332648 6.878576 2.648730 3.415133 5.291837 4.763328 6.197282 0.000000 2.055377 5.065843 5.267337 6.282927 5.630725 5.584953 6.875800 2.772346 3.701136 5.472758 4.800274 6.315645 0.968702 0.000000 2.386022 5.093602 5.185696 6.898362 6.402646 5.827322 7.571461 3.318016 3.942271 5.307771 4.820254 6.197826 0.962476 1.547174 0.000000 2.099160 3.367661 3.491927 3.708394 2.946652 3.494680 4.390386 1.525166 2.203479 3.736584 2.968096 4.400831 3.219374 2.881534 3.798931 0.000000 2.443903 4.617239 4.788128 4.935446 4.100354 4.798709 5.500490 2.339348 3.299506 4.926022 4.089286 5.598642 2.820830 2.122507 3.447017 1.387384 0.000000 2.762064 3.483127 3.202946 4.162262 3.529677 3.745679 5.009002 2.384378 2.670968 2.768410 1.848085 3.348682 3.677802 3.408738 3.931861 1.410098 2.301477 0.000000 3.197682 3.534938 3.750794 2.790946 1.867151 3.262386 3.347801 2.348433 2.709817 4.173793 3.499452 4.650595 4.492809 4.139807 5.151791 1.395231 2.324309 2.301862 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.4015,.3774,-1.1767;-1.6215,.9116,-1.3693;-1.7879,1.5289,-.6241;-2.7809,-1.41,-.5293;-1.9948,-1.7124,-.0452;-2.2267,.1524,-1.229;-3.1374,-2.1785,-.9837;.5873,-.1191,-.913;-.3218,.365,-1.1587;-1.5494,2.3049,.9742;-.8858,1.7152,1.3692;-2.2269,2.4447,1.6419;3.0667,.7888,-1.1225;3.2978,.1744,-.4101;3.3912,1.6539,-.853;.6949,-.6469,.5139;1.9954,-1.1025,.6753;.4228,.4108,1.406;-.2628,-1.6523,.6496; 1.2774395 0.7786738 0.6798966 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.47D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.068289688064 -707.068289688 1 7.049454934451e+02 -2.806796892203e+03 8.306466611519e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.74D+01 9.03D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 1.91D+00 1.95D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 2.07D-02 1.53D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 8.73D-05 9.65D-04. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.50D-07 4.23D-05. 37 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.18D-10 1.11D-06. 3 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 9.26D-14 3.56D-08. 1 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 7.47D-17 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 326 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.943 1.300 56.167 0.181 0.742 51.137 71.052 0.787 66.999 0.886 0.649 61.962 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2182.800S Fri Apr 21 22:34:58 2023 -24.65665 -24.65511 -24.65232 -19.17928 -19.16819 -19.14783 -19.14734 -19.14339 -6.87764 -1.21355 -1.17181 -1.16835 -1.07990 -1.05600 -1.04314 -1.03682 -1.02499 -0.61083 -0.60005 -0.57604 -0.57012 -0.56625 -0.55227 -0.53329 -0.51494 -0.50744 -0.45346 -0.43915 -0.43234 -0.42689 -0.42088 -0.41452 -0.40713 -0.40093 -0.38963 -0.38064 -0.37616 -0.35878 -0.34946 -0.34198 -0.33585 -0.01837 -0.00039 0.01819 0.04106 0.05663 0.07409 0.07924 0.09298 0.11351 0.11717 0.12529 0.13354 0.14068 0.14766 0.15659 0.15966 0.16232 0.17243 0.17556 0.18472 0.19430 0.20128 0.20434 0.22071 0.23453 0.23905 0.24327 0.25481 0.25871 0.26748 0.27337 0.28312 0.28952 0.29771 0.30095 0.31428 0.31727 0.33040 0.34141 0.34856 0.35459 0.37136 0.37640 0.39732 0.40190 0.42431 0.44717 0.45903 0.48128 0.48431 0.49987 0.50760 0.51255 0.52028 0.53931 0.54994 0.56221 0.56779 0.59041 0.62150 0.63362 0.64565 0.67531 0.74703 0.88871 0.91714 0.93570 0.94483 0.96521 0.97873 0.98844 0.99223 1.00919 1.01292 1.01817 1.03780 1.06318 1.07906 1.08155 1.09390 1.15032 1.21419 1.21803 1.24410 1.25494 1.27040 1.28499 1.30855 1.32085 1.32736 1.33354 1.35071 1.36298 1.36856 1.37915 1.38795 1.40340 1.41155 1.42617 1.44169 1.45114 1.45800 1.46894 1.48656 1.52855 1.55353 1.56797 1.58792 1.59933 1.60220 1.66702 1.68836 1.71970 1.73091 1.74711 1.79884 1.90405 1.93764 1.96099 1.97439 1.99864 2.02669 2.05293 2.06444 2.09190 2.19476 2.20844 2.22735 2.25207 2.26199 2.27228 2.35225 2.38765 2.41969 2.45225 2.46969 2.48010 2.59597 2.65069 2.65982 2.70490 2.74289 2.78431 2.86902 3.06844 3.07274 3.09614 3.10321 3.13207 3.15002 3.18970 3.19583 3.20746 3.26068 3.28779 3.29350 3.30246 3.32208 3.42640 3.59596 3.66013 3.69056 3.69790 3.76964 3.77634 3.79457 3.80288 3.81099 3.82986 3.83715 3.85069 3.86714 3.87866 3.88757 3.89737 3.91444 3.96176 3.97318 4.07420 4.24182 4.25646 4.37133 4.63950 4.65878 4.94815 4.95918 4.96510 4.99163 5.05976 5.31744 5.33926 5.35672 5.37236 5.44980 5.58998 5.61176 5.63580 5.64648 5.77807 6.29628 6.31911 6.36301 6.37410 6.43287 6.44055 6.44604 6.64208 6.65531 14.53329 49.83737 49.85367 49.86746 49.89888 49.94382 66.82021 66.83507 66.83906 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 0.492544 -0.711343 0.393811 -0.601084 0.297433 0.375774 0.287004 -0.901179 0.589320 -0.585026 0.282321 0.278479 -0.560857 0.287721 0.279747 0.950330 -0.374730 -0.394545 -0.385720 -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 0.058242 -0.016647 0.180684 -0.024226 0.006611 0.950330 -0.374730 -0.394545 -0.385720 -0.00000 -2.25132443e-01 5.41649491e-01 -5.49580092e-02 6.39433365e+01 1.30020880e+00 5.61666396e+01 1.81331278e-01 7.41703616e-01 5.11369020e+01 -0.0008 -0.0007 0.0003 0.8914 1.7926 3.5421 22.1639 39.4980 45.3280 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1563 39.4979 45.3265 79.1595 89.4215 124.3020 159.1121 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AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.8094,.3025,-.3049;-.5563,2.268,-.2661;-.9084,2.1769,.6459;-2.4679,1.0673,-1.7972;-2.094,.1766,-1.6943;-1.3111,2.0822,-.8647;-2.7328,1.1505,-2.7175;.8781,.2798,-.6386;.3285,1.1689,-.4692;-1.2803,1.3859,2.211;-1.0343,.4661,2.0167;-2.1403,1.3569,2.64;3.2973,-.3716,.2211;3.0196,-1.2965,.1456;3.6439,-.2624,1.1123;.1788,-1.0184,-.2491;1.1082,-2.0365,-.4058;-.2323,-.9213,1.0962;-.9302,-1.1504,-1.0853; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.8094,.3025,-.3049;-.5563,2.268,-.2661;-.9084,2.1769,.6459;-2.4679,1.0673,-1.7972;-2.094,.1766,-1.6943;-1.3111,2.0822,-.8647;-2.7328,1.1505,-2.7175;.8781,.2798,-.6386;.3285,1.1689,-.4692;-1.2803,1.3859,2.211;-1.0343,.4661,2.0167;-2.1403,1.3569,2.64;3.2973,-.3716,.2211;3.0196,-1.2965,.1456;3.6439,-.2624,1.1123;.1789,-1.0184,-.2491;1.1082,-2.0365,-.4058;-.2323,-.9213,1.0962;-.9302,-1.1504,-1.0853; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-BF3/ CONF22 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 564.1545697188 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) -0.0181218008 0.000000 3.075898 0.000000 3.435672 0.981839 0.000000 4.594201 2.727580 3.103548 0.000000 4.145202 2.962746 3.299029 0.971444 0.000000 3.635643 0.981069 1.566283 1.799334 2.220894 0.000000 5.212635 3.463440 3.961704 0.961346 1.550343 2.514428 0.000000 0.989475 2.479759 2.905303 3.627434 3.155766 2.844704 4.256666 0.000000 1.723514 1.425553 1.946721 3.097384 2.890377 1.918040 3.798335 1.058879 0.000000 4.129137 2.727341 1.792675 4.192558 4.168443 3.153761 5.143545 3.742019 3.133583 0.000000 3.674668 2.947271 2.195883 4.118564 3.870210 3.315304 5.076102 3.277642 2.920841 0.971714 0.000000 5.038226 3.432824 2.483213 4.458683 4.492360 3.673814 5.394175 4.584763 3.974632 0.961429 1.550832 0.000000 1.716094 4.696284 4.935934 6.275445 5.747671 5.332648 6.878576 2.648730 3.415133 5.291837 4.763328 6.197282 0.000000 2.055377 5.065843 5.267337 6.282927 5.630725 5.584953 6.875800 2.772346 3.701136 5.472758 4.800274 6.315645 0.968702 0.000000 2.386022 5.093602 5.185696 6.898362 6.402646 5.827322 7.571461 3.318016 3.942271 5.307771 4.820254 6.197826 0.962476 1.547174 0.000000 2.099160 3.367661 3.491927 3.708394 2.946652 3.494680 4.390386 1.525166 2.203479 3.736584 2.968096 4.400831 3.219374 2.881534 3.798931 0.000000 2.443903 4.617239 4.788128 4.935446 4.100354 4.798709 5.500490 2.339348 3.299506 4.926022 4.089286 5.598642 2.820830 2.122507 3.447017 1.387384 0.000000 2.762064 3.483127 3.202946 4.162262 3.529677 3.745679 5.009002 2.384378 2.670968 2.768410 1.848085 3.348682 3.677802 3.408738 3.931861 1.410098 2.301477 0.000000 3.197682 3.534938 3.750794 2.790946 1.867151 3.262386 3.347801 2.348433 2.709817 4.173793 3.499452 4.650595 4.492809 4.139807 5.151791 1.395231 2.324309 2.301862 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.4015,.3774,-1.1767;-1.6215,.9116,-1.3693;-1.7879,1.5289,-.6241;-2.7809,-1.41,-.5293;-1.9948,-1.7124,-.0452;-2.2267,.1524,-1.229;-3.1374,-2.1785,-.9837;.5873,-.1191,-.913;-.3218,.365,-1.1587;-1.5494,2.3049,.9742;-.8858,1.7152,1.3692;-2.2269,2.4447,1.6419;3.0667,.7888,-1.1225;3.2978,.1744,-.4101;3.3912,1.6539,-.853;.6949,-.6469,.5139;1.9954,-1.1025,.6753;.4228,.4108,1.406;-.2628,-1.6523,.6496; 1.2774395 0.7786738 0.6798966 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.47D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.068289688074 -707.068289688 1 7.049454925910e+02 -2.806796893000e+03 8.306466628034e+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. PT37S Fri Apr 21 22:35:03 2023 -24.65665 -24.65511 -24.65232 -19.17928 -19.16819 -19.14783 -19.14734 -19.14339 -6.87764 -1.21355 -1.17181 -1.16835 -1.07990 -1.05600 -1.04314 -1.03682 -1.02499 -0.61083 -0.60005 -0.57604 -0.57012 -0.56625 -0.55227 -0.53329 -0.51494 -0.50744 -0.45346 -0.43915 -0.43234 -0.42689 -0.42088 -0.41452 -0.40713 -0.40093 -0.38963 -0.38064 -0.37616 -0.35878 -0.34946 -0.34198 -0.33585 -0.01837 -0.00039 0.01819 0.04106 0.05663 0.07409 0.07924 0.09298 0.11351 0.11717 0.12529 0.13354 0.14068 0.14766 0.15659 0.15966 0.16232 0.17243 0.17556 0.18472 0.19430 0.20128 0.20434 0.22071 0.23453 0.23905 0.24327 0.25481 0.25871 0.26748 0.27337 0.28312 0.28952 0.29771 0.30095 0.31428 0.31727 0.33040 0.34141 0.34856 0.35459 0.37136 0.37640 0.39732 0.40190 0.42431 0.44717 0.45903 0.48128 0.48431 0.49987 0.50760 0.51255 0.52028 0.53931 0.54994 0.56221 0.56779 0.59041 0.62150 0.63362 0.64565 0.67531 0.74703 0.88871 0.91714 0.93570 0.94483 0.96521 0.97873 0.98844 0.99223 1.00919 1.01292 1.01817 1.03780 1.06318 1.07906 1.08155 1.09390 1.15032 1.21419 1.21803 1.24410 1.25494 1.27040 1.28499 1.30855 1.32085 1.32736 1.33354 1.35071 1.36298 1.36856 1.37915 1.38795 1.40340 1.41155 1.42617 1.44169 1.45114 1.45800 1.46894 1.48656 1.52855 1.55353 1.56797 1.58792 1.59933 1.60220 1.66702 1.68836 1.71970 1.73091 1.74711 1.79884 1.90405 1.93764 1.96099 1.97439 1.99864 2.02669 2.05293 2.06444 2.09190 2.19476 2.20844 2.22735 2.25207 2.26199 2.27228 2.35225 2.38765 2.41969 2.45225 2.46969 2.48010 2.59597 2.65069 2.65982 2.70490 2.74289 2.78431 2.86902 3.06844 3.07274 3.09614 3.10321 3.13207 3.15002 3.18970 3.19583 3.20746 3.26068 3.28779 3.29350 3.30246 3.32208 3.42640 3.59596 3.66013 3.69056 3.69790 3.76964 3.77634 3.79457 3.80288 3.81099 3.82986 3.83715 3.85069 3.86714 3.87866 3.88757 3.89737 3.91444 3.96176 3.97318 4.07420 4.24182 4.25646 4.37133 4.63950 4.65878 4.94815 4.95918 4.96510 4.99163 5.05976 5.31744 5.33926 5.35672 5.37236 5.44980 5.58998 5.61176 5.63580 5.64648 5.77807 6.29628 6.31911 6.36301 6.37410 6.43287 6.44055 6.44604 6.64208 6.65531 14.53329 49.83737 49.85367 49.86746 49.89888 49.94382 66.82021 66.83507 66.83906 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 0.492544 -0.711342 0.393811 -0.601084 0.297433 0.375774 0.287004 -0.901179 0.589320 -0.585026 0.282321 0.278479 -0.560857 0.287721 0.279747 0.950330 -0.374730 -0.394545 -0.385720 0.00000 -0.5722 1.3767 -0.1397 1.4975 -42.6250 -50.9461 -56.7758 9.5400 -1.9871 6.6135 7.4906 -0.8305 -6.6601 9.5400 -1.9871 6.6135 16.9578 -13.9144 18.3307 -10.2373 14.5064 7.3250 -15.6589 1.4868 -2.1842 -19.9984 -971.9134 -545.8513 -363.6094 82.3082 35.2789 71.6807 24.0381 -9.1817 28.8061 -168.9696 -250.2770 -132.2495 52.8869 -13.2791 -4.9495 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-162 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0682897 RMSD=2.156e-09 Dipole=-0.042982,0.439438,0.3900464 Quadrupole=5.8056497,-9.358447,3.5527973,-3.1980352,4.8543376,-1.9692683 PG=C01 [X(B1F3H10O5)] 0 1.8093573001 0.3024799227 -0.3048724748 0 -0.5563448881 2.267955392 -0.2660746299 0 -0.9084003898 2.1769346815 0.6459446708 0 -2.4678708352 1.0673417574 -1.7971811157 0 -2.0940229998 0.1766371688 -1.6942904198 0 -1.3110679156 2.0822010434 -0.8647266459 0 -2.7328237192 1.1505218634 -2.717543491 0 0.8781302624 0.2798101174 -0.6385830351 0 0.3285481266 1.1689088303 -0.4692081556 0 -1.2803423175 1.3858539184 2.2110435436 0 -1.0343221298 0.4660992125 2.0167431265 0 -2.1402777416 1.3568698141 2.6400155571 0 3.2973242172 -0.3715556916 0.2210630295 0 3.0196433322 -1.2965337214 0.1456142292 0 3.643943809 -0.2623532716 1.1122918989 0 0.1788499375 -1.0184313633 -0.2490848202 0 1.1082472765 -2.0365211327 -0.4057648065 0 -0.2322765902 -0.921282157 1.0962457427 0 -0.9302432474 -1.150367927 -1.0852511636 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.8094,.3025,-.3049;-.5563,2.268,-.2661;-.9084,2.1769,.6459;-2.4679,1.0673,-1.7972;-2.094,.1766,-1.6943;-1.3111,2.0822,-.8647;-2.7328,1.1505,-2.7175;.8781,.2798,-.6386;.3285,1.1689,-.4692;-1.2803,1.3859,2.211;-1.0343,.4661,2.0167;-2.1403,1.3569,2.64;3.2973,-.3716,.2211;3.0196,-1.2965,.1456;3.6439,-.2624,1.1123;.1789,-1.0184,-.2491;1.1082,-2.0365,-.4058;-.2323,-.9213,1.0962;-.9302,-1.1504,-1.0853; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 5H2O-BF3/ CONF22 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 564.1545697188 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) -0.0181218008 0.000000 3.075898 0.000000 3.435672 0.981839 0.000000 4.594201 2.727580 3.103548 0.000000 4.145202 2.962746 3.299029 0.971444 0.000000 3.635643 0.981069 1.566283 1.799334 2.220894 0.000000 5.212635 3.463440 3.961704 0.961346 1.550343 2.514428 0.000000 0.989475 2.479759 2.905303 3.627434 3.155766 2.844704 4.256666 0.000000 1.723514 1.425553 1.946721 3.097384 2.890377 1.918040 3.798335 1.058879 0.000000 4.129137 2.727341 1.792675 4.192558 4.168443 3.153761 5.143545 3.742019 3.133583 0.000000 3.674668 2.947271 2.195883 4.118564 3.870210 3.315304 5.076102 3.277642 2.920841 0.971714 0.000000 5.038226 3.432824 2.483213 4.458683 4.492360 3.673814 5.394175 4.584763 3.974632 0.961429 1.550832 0.000000 1.716094 4.696284 4.935934 6.275445 5.747671 5.332648 6.878576 2.648730 3.415133 5.291837 4.763328 6.197282 0.000000 2.055377 5.065843 5.267337 6.282927 5.630725 5.584953 6.875800 2.772346 3.701136 5.472758 4.800274 6.315645 0.968702 0.000000 2.386022 5.093602 5.185696 6.898362 6.402646 5.827322 7.571461 3.318016 3.942271 5.307771 4.820254 6.197826 0.962476 1.547174 0.000000 2.099160 3.367661 3.491927 3.708394 2.946652 3.494680 4.390386 1.525166 2.203479 3.736584 2.968096 4.400831 3.219374 2.881534 3.798931 0.000000 2.443903 4.617239 4.788128 4.935446 4.100354 4.798709 5.500490 2.339348 3.299506 4.926022 4.089286 5.598642 2.820830 2.122507 3.447017 1.387384 0.000000 2.762064 3.483127 3.202946 4.162262 3.529677 3.745679 5.009002 2.384378 2.670968 2.768410 1.848085 3.348682 3.677802 3.408738 3.931861 1.410098 2.301477 0.000000 3.197682 3.534938 3.750794 2.790946 1.867151 3.262386 3.347801 2.348433 2.709817 4.173793 3.499452 4.650595 4.492809 4.139807 5.151791 1.395231 2.324309 2.301862 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.4015,.3774,-1.1767;-1.6215,.9116,-1.3693;-1.7879,1.5289,-.6241;-2.7809,-1.41,-.5293;-1.9948,-1.7124,-.0452;-2.2267,.1524,-1.229;-3.1374,-2.1785,-.9837;.5873,-.1191,-.913;-.3218,.365,-1.1587;-1.5494,2.3049,.9742;-.8858,1.7152,1.3692;-2.2269,2.4447,1.6419;3.0667,.7888,-1.1225;3.2978,.1744,-.4101;3.3912,1.6539,-.853;.6949,-.6469,.5139;1.9954,-1.1025,.6753;.4228,.4108,1.406;-.2628,-1.6523,.6496; 1.2774395 0.7786738 0.6798966 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.47D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.068289688074 -707.068289688 1 7.049454925910e+02 -2.806796893000e+03 8.306466628034e+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 7.8164 158.62 0.0369 0.000 40 42 -0.13900 40 44 0.13533 41 42 0.60901 41 43 0.24524 41 44 -0.12532 -706.781042590 2 Singlet-A 7.9617 155.73 0.0500 0.000 40 42 0.52198 40 43 0.38115 41 42 0.10340 41 43 0.12851 41 44 0.16210 3 Singlet-A 8.0851 153.35 0.0905 0.000 38 42 0.53806 38 43 -0.21827 39 42 0.33604 41 43 -0.10443 4 Singlet-A 8.1912 151.36 0.0138 0.000 38 42 -0.35377 39 42 0.47203 39 43 0.20053 40 44 -0.14885 41 42 0.19287 41 43 -0.14701 5 Singlet-A 8.4087 147.45 0.0094 0.000 39 42 0.28417 41 42 -0.25374 41 43 0.56910 6 Singlet-A 8.4917 146.01 0.0072 0.000 39 42 0.11144 40 42 -0.44326 40 43 0.45492 41 44 0.23407 7 Singlet-A 8.6774 142.88 0.0063 0.000 37 42 0.19344 38 42 0.11607 39 42 -0.22393 39 43 0.51519 40 44 -0.23902 41 43 0.15018 41 44 0.17868 8 Singlet-A 8.8545 140.02 0.0122 0.000 37 42 0.47417 38 42 0.11030 38 43 0.15114 40 43 0.20676 41 43 -0.10766 41 44 -0.39757 9 Singlet-A 8.8785 139.64 0.0103 0.000 37 42 0.39211 38 43 0.14462 39 43 -0.26582 40 43 -0.24171 41 44 0.41403 10 Singlet-A 9.0025 137.72 0.0002 0.000 39 43 0.31446 40 43 -0.11447 40 44 0.58010 41 43 -0.15615 11 Singlet-A 9.0160 137.52 0.0014 0.000 36 42 0.63490 37 42 0.17267 38 42 -0.10071 38 43 -0.21171 12 Singlet-A 9.1293 135.81 0.0020 0.000 36 42 0.27663 37 42 -0.19251 38 42 0.18031 38 43 0.58022 13 Singlet-A 9.2157 134.54 0.0032 0.000 35 42 0.13694 39 44 0.66026 40 43 0.12380 41 44 0.10519 14 Singlet-A 9.3116 133.15 0.0084 0.000 35 42 0.65516 39 44 -0.14084 15 Singlet-A 9.4857 130.71 0.0036 0.000 35 42 0.10545 37 43 0.67860 16 Singlet-A 9.5728 129.52 0.0096 0.000 34 42 0.43091 36 43 0.51962 17 Singlet-A 9.6144 128.96 0.0031 0.000 34 42 -0.26731 36 43 0.25200 41 45 0.55666 41 46 0.10961 18 Singlet-A 9.6213 128.86 0.0073 0.000 34 42 0.38386 35 43 -0.13285 36 43 -0.34601 38 44 0.12323 41 45 0.38076 19 Singlet-A 9.6616 128.33 0.0011 0.000 33 42 0.23144 34 42 -0.17037 35 43 -0.16257 36 43 0.11798 37 44 0.11079 38 44 0.58235 20 Singlet-A 9.7017 127.80 0.0372 0.000 33 42 0.42896 34 42 -0.12762 35 43 -0.38453 38 44 -0.32772 PT2151.900S Fri Apr 21 22:39:32 2023 -24.65665 -24.65511 -24.65232 -19.17928 -19.16819 -19.14783 -19.14734 -19.14339 -6.87764 -1.21355 -1.17181 -1.16835 -1.07990 -1.05600 -1.04314 -1.03682 -1.02499 -0.61083 -0.60005 -0.57604 -0.57012 -0.56625 -0.55227 -0.53329 -0.51494 -0.50744 -0.45346 -0.43915 -0.43234 -0.42689 -0.42088 -0.41452 -0.40713 -0.40093 -0.38963 -0.38064 -0.37616 -0.35878 -0.34946 -0.34198 -0.33585 -0.01837 -0.00039 0.01819 0.04106 0.05663 0.07409 0.07924 0.09298 0.11351 0.11717 0.12529 0.13354 0.14068 0.14766 0.15659 0.15966 0.16232 0.17243 0.17556 0.18472 0.19430 0.20128 0.20434 0.22071 0.23453 0.23905 0.24327 0.25481 0.25871 0.26748 0.27337 0.28312 0.28952 0.29771 0.30095 0.31428 0.31727 0.33040 0.34141 0.34856 0.35459 0.37136 0.37640 0.39732 0.40190 0.42431 0.44717 0.45903 0.48128 0.48431 0.49987 0.50760 0.51255 0.52028 0.53931 0.54994 0.56221 0.56779 0.59041 0.62150 0.63362 0.64565 0.67531 0.74703 0.88871 0.91714 0.93570 0.94483 0.96521 0.97873 0.98844 0.99223 1.00919 1.01292 1.01817 1.03780 1.06318 1.07906 1.08155 1.09390 1.15032 1.21419 1.21803 1.24410 1.25494 1.27040 1.28499 1.30855 1.32085 1.32736 1.33354 1.35071 1.36298 1.36856 1.37915 1.38795 1.40340 1.41155 1.42617 1.44169 1.45114 1.45800 1.46894 1.48656 1.52855 1.55353 1.56797 1.58792 1.59933 1.60220 1.66702 1.68836 1.71970 1.73091 1.74711 1.79884 1.90405 1.93764 1.96099 1.97439 1.99864 2.02669 2.05293 2.06444 2.09190 2.19476 2.20844 2.22735 2.25207 2.26199 2.27228 2.35225 2.38765 2.41969 2.45225 2.46969 2.48010 2.59597 2.65069 2.65982 2.70490 2.74289 2.78431 2.86902 3.06844 3.07274 3.09614 3.10321 3.13207 3.15002 3.18970 3.19583 3.20746 3.26068 3.28779 3.29350 3.30246 3.32208 3.42640 3.59596 3.66013 3.69056 3.69790 3.76964 3.77634 3.79457 3.80288 3.81099 3.82986 3.83715 3.85069 3.86714 3.87866 3.88757 3.89737 3.91444 3.96176 3.97318 4.07420 4.24182 4.25646 4.37133 4.63950 4.65878 4.94815 4.95918 4.96510 4.99163 5.05976 5.31744 5.33926 5.35672 5.37236 5.44980 5.58998 5.61176 5.63580 5.64648 5.77807 6.29628 6.31911 6.36301 6.37410 6.43287 6.44055 6.44604 6.64208 6.65531 14.53329 49.83737 49.85367 49.86746 49.89888 49.94382 66.82021 66.83507 66.83906 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 0.492544 -0.711342 0.393811 -0.601084 0.297433 0.375774 0.287004 -0.901179 0.589320 -0.585026 0.282321 0.278479 -0.560857 0.287721 0.279747 0.950330 -0.374730 -0.394545 -0.385720 0.00000 -0.5722 1.3767 -0.1397 1.4975 -42.6250 -50.9461 -56.7758 9.5400 -1.9871 6.6135 7.4906 -0.8305 -6.6601 9.5400 -1.9871 6.6135 16.9578 -13.9144 18.3307 -10.2373 14.5064 7.3250 -15.6589 1.4868 -2.1842 -19.9984 -971.9134 -545.8513 -363.6094 82.3082 35.2789 71.6807 24.0381 -9.1817 28.8061 -168.9696 -250.2770 -132.2495 52.8869 -13.2791 -4.9495 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-162 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0682897 RMSD=2.156e-09 PG=C01 [X(B1F3H10O5)] 0 1.8093573001 0.3024799227 -0.3048724748 0 -0.5563448881 2.267955392 -0.2660746299 0 -0.9084003898 2.1769346815 0.6459446708 0 -2.4678708352 1.0673417574 -1.7971811157 0 -2.0940229998 0.1766371688 -1.6942904198 0 -1.3110679156 2.0822010434 -0.8647266459 0 -2.7328237192 1.1505218634 -2.717543491 0 0.8781302624 0.2798101174 -0.6385830351 0 0.3285481266 1.1689088303 -0.4692081556 0 -1.2803423175 1.3858539184 2.2110435436 0 -1.0343221298 0.4660992125 2.0167431265 0 -2.1402777416 1.3568698141 2.6400155571 0 3.2973242172 -0.3715556916 0.2210630295 0 3.0196433322 -1.2965337214 0.1456142292 0 3.643943809 -0.2623532716 1.1122918989 0 0.1788499375 -1.0184313633 -0.2490848202 0 1.1082472765 -2.0365211327 -0.4057648065 0 -0.2322765902 -0.921282157 1.0962457427 0 -0.9302432474 -1.150367927 -1.0852511636 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.8094,.3025,-.3049;-.5563,2.268,-.2661;-.9084,2.1769,.6459;-2.4679,1.0673,-1.7972;-2.094,.1766,-1.6943;-1.3111,2.0822,-.8647;-2.7328,1.1505,-2.7175;.8781,.2798,-.6386;.3285,1.1689,-.4692;-1.2803,1.3859,2.211;-1.0343,.4661,2.0167;-2.1403,1.3569,2.64;3.2973,-.3716,.2211;3.0196,-1.2965,.1456;3.6439,-.2624,1.1123;.1789,-1.0184,-.2491;1.1082,-2.0365,-.4058;-.2323,-.9213,1.0962;-.9302,-1.1504,-1.0853; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF2 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-BF3/ CONF22 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 495 A 441 A 441 632 495 41 41 564.1545697188 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) -0.0181218008 0.000000 3.075898 0.000000 3.435672 0.981839 0.000000 4.594201 2.727580 3.103548 0.000000 4.145202 2.962746 3.299029 0.971444 0.000000 3.635643 0.981069 1.566283 1.799334 2.220894 0.000000 5.212635 3.463440 3.961704 0.961346 1.550343 2.514428 0.000000 0.989475 2.479759 2.905303 3.627434 3.155766 2.844704 4.256666 0.000000 1.723514 1.425553 1.946721 3.097384 2.890377 1.918040 3.798335 1.058879 0.000000 4.129137 2.727341 1.792675 4.192558 4.168443 3.153761 5.143545 3.742019 3.133583 0.000000 3.674668 2.947271 2.195883 4.118564 3.870210 3.315304 5.076102 3.277642 2.920841 0.971714 0.000000 5.038226 3.432824 2.483213 4.458683 4.492360 3.673814 5.394175 4.584763 3.974632 0.961429 1.550832 0.000000 1.716094 4.696284 4.935934 6.275445 5.747671 5.332648 6.878576 2.648730 3.415133 5.291837 4.763328 6.197282 0.000000 2.055377 5.065843 5.267337 6.282927 5.630725 5.584953 6.875800 2.772346 3.701136 5.472758 4.800274 6.315645 0.968702 0.000000 2.386022 5.093602 5.185696 6.898362 6.402646 5.827322 7.571461 3.318016 3.942271 5.307771 4.820254 6.197826 0.962476 1.547174 0.000000 2.099160 3.367661 3.491927 3.708394 2.946652 3.494680 4.390386 1.525166 2.203479 3.736584 2.968096 4.400831 3.219374 2.881534 3.798931 0.000000 2.443903 4.617239 4.788128 4.935446 4.100354 4.798709 5.500490 2.339348 3.299506 4.926022 4.089286 5.598642 2.820830 2.122507 3.447017 1.387384 0.000000 2.762064 3.483127 3.202946 4.162262 3.529677 3.745679 5.009002 2.384378 2.670968 2.768410 1.848085 3.348682 3.677802 3.408738 3.931861 1.410098 2.301477 0.000000 3.197682 3.534938 3.750794 2.790946 1.867151 3.262386 3.347801 2.348433 2.709817 4.173793 3.499452 4.650595 4.492809 4.139807 5.151791 1.395231 2.324309 2.301862 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.4015,.3774,-1.1767;-1.6215,.9116,-1.3693;-1.7879,1.5289,-.6241;-2.7809,-1.41,-.5293;-1.9948,-1.7124,-.0452;-2.2267,.1524,-1.229;-3.1374,-2.1785,-.9837;.5873,-.1191,-.913;-.3218,.365,-1.1587;-1.5494,2.3049,.9742;-.8858,1.7152,1.3692;-2.2269,2.4447,1.6419;3.0667,.7888,-1.1225;3.2978,.1744,-.4101;3.3912,1.6539,-.853;.6949,-.6469,.5139;1.9954,-1.1025,.6753;.4228,.4108,1.406;-.2628,-1.6523,.6496; 1.2774395 0.7786738 0.6798966 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 441 RedAO= T EigKep= 5.59D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.072249063380 -707.107780586526 -0.035531523146 -707.107968471456 -0.000187884930 -707.108239831551 -0.000271360095 -707.108257611892 -0.000017780341 -707.108258759768 -0.000001147876 -707.108258842962 -0.000000083194 -707.108258854324 -0.000000011362 -707.108258854363 -0.000000000039 -707.108258854438 -0.000000000075 -707.108258854 10 7.048263055935e+02 -2.806974738552e+03 8.309037261859e+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. PT969.100S Fri Apr 21 22:41:34 2023 -24.65387 -24.65186 -24.64978 -19.17574 -19.16690 -19.14620 -19.14586 -19.14252 -6.86594 -1.20860 -1.16760 -1.16402 -1.07607 -1.05311 -1.04030 -1.03386 -1.02234 -0.60686 -0.59543 -0.57303 -0.56725 -0.56278 -0.54968 -0.52922 -0.51088 -0.50373 -0.45219 -0.43818 -0.43051 -0.42468 -0.41907 -0.41357 -0.40566 -0.39932 -0.38861 -0.37909 -0.37472 -0.35792 -0.34852 -0.34107 -0.33536 -0.01786 -0.00001 0.01786 0.03983 0.05541 0.07355 0.07755 0.09197 0.11201 0.11371 0.12367 0.13244 0.13960 0.14689 0.15177 0.15935 0.15983 0.16916 0.17237 0.18236 0.19113 0.19659 0.20320 0.21103 0.22853 0.23232 0.23976 0.25038 0.25300 0.25740 0.26412 0.27582 0.28186 0.28510 0.29455 0.30410 0.31187 0.31490 0.32573 0.33650 0.34118 0.36411 0.37445 0.38154 0.39538 0.40789 0.41443 0.42609 0.42666 0.45490 0.46358 0.47330 0.47581 0.48214 0.49553 0.50753 0.51291 0.52667 0.53121 0.54044 0.54987 0.57848 0.59959 0.60793 0.61535 0.63676 0.64434 0.66067 0.66440 0.67479 0.69117 0.70602 0.71165 0.72953 0.76276 0.77558 0.78058 0.79035 0.80589 0.82064 0.83513 0.84084 0.84617 0.86872 0.87608 0.89972 0.91299 0.91979 0.92760 0.92913 0.94800 0.96016 0.97719 0.99657 1.00207 1.01182 1.02179 1.03096 1.04157 1.04578 1.05735 1.07420 1.08149 1.10024 1.12224 1.12835 1.13754 1.14689 1.15238 1.17024 1.17938 1.18839 1.19698 1.21576 1.22426 1.23656 1.25755 1.26230 1.27085 1.27342 1.29840 1.30132 1.31423 1.32215 1.32494 1.34699 1.35686 1.36278 1.38739 1.38767 1.40138 1.41157 1.41422 1.43752 1.44604 1.46762 1.48046 1.48863 1.50361 1.51741 1.53604 1.54040 1.55560 1.55887 1.57349 1.59169 1.61401 1.62093 1.63643 1.64306 1.66258 1.67588 1.71662 1.72016 1.75030 1.76783 1.78805 1.80173 1.83298 1.84878 1.88058 1.90927 1.95019 1.99911 2.04732 2.05636 2.07900 2.10572 2.14661 2.17517 2.18960 2.21845 2.28313 2.33851 2.37001 2.37789 2.52712 2.55467 2.57437 2.60850 2.67885 2.70286 2.71788 2.72960 2.74928 2.77576 2.78710 2.80310 2.84631 2.87389 2.88204 2.98948 3.01949 3.08360 3.10073 3.12331 3.14227 3.19979 3.23970 3.27097 3.28525 3.28854 3.31615 3.32764 3.33298 3.34558 3.36169 3.37915 3.41188 3.43153 3.44264 3.44777 3.45541 3.47837 3.49047 3.50597 3.52362 3.55663 3.62796 3.66278 3.66632 3.72563 3.72616 3.78520 3.84038 3.96599 3.99398 4.00740 4.02924 4.07546 4.08008 4.09170 4.12973 4.17809 4.22932 4.23701 4.27988 4.29964 4.31630 4.34732 4.43601 4.55434 4.61509 4.61741 4.62265 4.65589 4.66748 4.67460 4.69065 4.70054 4.70924 4.74019 4.74359 4.75877 4.77270 4.78704 4.79899 4.80756 4.83058 4.87004 4.89979 4.93201 4.94864 4.96154 4.99038 5.02215 5.03007 5.05701 5.07691 5.08090 5.08893 5.10471 5.12348 5.13089 5.15773 5.16598 5.18731 5.20424 5.22587 5.24407 5.25083 5.27848 5.30425 5.31587 5.32944 5.34071 5.37315 5.38115 5.41329 5.44107 5.44723 5.45069 5.47526 5.50077 5.51583 5.53415 5.55771 5.57529 5.60797 5.64157 5.65138 5.67860 5.71532 5.74919 5.75362 5.76324 5.77728 5.79184 5.80146 5.90232 6.08529 6.39889 6.43907 6.48117 6.52194 6.53932 6.58944 6.63986 6.64445 6.65491 6.65821 6.68167 6.70437 6.73460 6.74550 6.75853 6.76331 6.86523 6.89135 6.92419 6.93816 6.95123 6.98021 6.98552 6.99679 7.00444 7.02229 7.03487 7.06899 7.11007 7.15350 7.18079 7.22864 7.33488 7.35385 7.43318 7.45145 7.47478 7.64573 8.01115 8.03109 14.32789 14.33493 14.33916 14.36367 14.38500 14.38888 14.40297 14.41377 14.42503 14.43249 14.44627 14.45307 14.46407 14.47181 14.57466 14.64173 14.64801 14.65647 14.68217 14.79307 14.92465 15.03446 15.04035 15.06179 15.06808 16.01012 19.33893 19.34799 19.36379 19.36667 19.37726 19.39409 19.40358 19.41171 19.45163 19.45900 19.52144 19.57818 19.58647 19.62303 19.64607 49.96829 49.97942 49.98565 50.03824 50.10052 66.98159 67.07611 67.07769 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 0.468162 -0.751876 0.384085 -0.606906 0.356615 0.374952 0.240718 -1.030915 0.684086 -0.602698 0.352441 0.237039 -0.540706 0.305744 0.230407 1.343496 -0.470844 -0.525504 -0.448296 -0.00000 -0.5786 1.4309 -0.2989 1.5722 -42.4337 -50.5421 -56.0980 9.0157 -2.0086 6.1334 7.2576 -0.8508 -6.4068 9.0157 -2.0086 6.1334 14.8410 -12.1930 16.9288 -9.9529 14.1672 6.0635 -14.5392 1.4885 -2.2325 -19.5445 -970.1843 -541.1733 -360.1190 79.6842 32.5301 66.8874 22.4235 -9.2203 26.3197 -170.5594 -246.7065 -132.2473 50.9692 -12.7174 -4.6447 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-162 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1082589 RMSD=2.751e-09 Dipole=-0.0108039,0.4943257,0.3716415 Quadrupole=5.6585246,-8.8664077,3.2078831,-3.045589,4.5910242,-1.8002187 PG=C01 [X(B1F3H10O5)] 0 1.8093573001 0.3024799227 -0.3048724748 0 -0.5563448881 2.267955392 -0.2660746299 0 -0.9084003898 2.1769346815 0.6459446708 0 -2.4678708352 1.0673417574 -1.7971811157 0 -2.0940229998 0.1766371688 -1.6942904198 0 -1.3110679156 2.0822010434 -0.8647266459 0 -2.7328237192 1.1505218634 -2.717543491 0 0.8781302624 0.2798101174 -0.6385830351 0 0.3285481266 1.1689088303 -0.4692081556 0 -1.2803423175 1.3858539184 2.2110435436 0 -1.0343221298 0.4660992125 2.0167431265 0 -2.1402777416 1.3568698141 2.6400155571 0 3.2973242172 -0.3715556916 0.2210630295 0 3.0196433322 -1.2965337214 0.1456142292 0 3.643943809 -0.2623532716 1.1122918989 0 0.1788499375 -1.0184313633 -0.2490848202 0 1.1082472765 -2.0365211327 -0.4057648065 0 -0.2322765902 -0.921282157 1.0962457427 0 -0.9302432474 -1.150367927 -1.0852511636