Gaussian 16 GINC-CIBELES2-182 LAMSABHI Optimization 6Agua-BF3 CONF54 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2574,.7956,.0789;-1.327,.5375,.9256;-.2187,2.1322,-.289;.9475,.4194,.664;-.4868,-.0232,-1.1746;-.5009,-1.0461,-1.0132;.1365,.2163,-1.9409;2.8918,1.9386,-.728;-1.8466,-3.4945,1.9152;-1.0157,-.3029,2.5962;1.1598,.6864,-2.9981;1.732,1.3289,-2.5155;-.4838,-2.4933,-.7467;-.7208,-2.7387,.1915;.7466,1.1806,-3.7097;.3792,-2.8821,-.9052;-.9658,-3.1618,1.734;-.8358,-2.3967,2.3411;2.426,2.4499,-1.3951;1.6146,2.7241,-.949;-.6712,-.9452,3.2318;.2591,-.7218,3.3086; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212255/Gau-2293.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212255/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF54/ #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 6Agua-BF3 CONF54 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 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 -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 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 18 21 20 22 1.3884 1.3868 1.3912 1.5148 1.0356 1.0165 1.4716 1.5446 0.961 0.9588 0.9671 0.9864 0.9599 1.7302 0.9983 0.9598 1.6182 0.9853 1.7109 0.9656 0.9599 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 14 8 8 12 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 14 18 18 12 20 20 18 22 22 111.2519 111.132 106.7024 110.3714 107.7965 109.449 114.0219 113.8031 111.0131 104.3356 112.2659 106.0912 114.1528 112.2653 105.6122 114.2052 105.9063 111.3648 107.4097 103.7439 98.4013 100.7858 104.0774 109.4159 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 A27 A28 A29 A30 A31 A32 A33 A34 5 5 11 13 17 5 5 11 13 17 6 7 12 14 18 6 7 12 14 18 13 11 19 17 21 13 11 19 17 21 10 20 1 1 5 10 20 1 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.743 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 173.8746 166.6669 180.2892 173.3452 181.6324 178.5864 183.2493 185.3197 177.3724 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 D26 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 9 9 14 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -62.3406 168.9272 178.0705 49.3383 57.9995 -70.7327 5.5687 -107.8954 -123.3088 123.2271 24.5654 -94.9622 153.9303 34.4026 68.6631 -36.9462 -175.6505 78.7402 102.7826 -18.2655 -135.0524 103.8996 -89.2436 162.4591 33.3885 -74.9088 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|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 302 A 292 A 456 302 670.5594954161 22 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= 292 RedAO= T EigKep= 2.39D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 33 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00107 0.00193 0.00252 0.00650 0.00919 0.01298 0.01500 0.01679 0.02028 0.02209 0.02441 0.02628 0.02832 0.03114 0.03630 0.03720 0.04183 0.04750 0.05593 0.05979 0.06812 0.07149 0.07523 0.08257 0.08505 0.09279 0.09775 0.10761 0.11251 0.11656 0.12256 0.12725 0.14235 0.15106 0.15158 0.15836 0.17450 0.22471 0.24377 0.26116 0.30283 0.36685 0.38765 0.41746 0.44820 0.46485 0.47110 0.49581 0.50662 0.51215 0.54531 0.54780 0.55359 0.55556 0.55693 0.56033 0.58835 1.20876 7.20036 -3.16075596e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 D26 2.63135 2.64232 2.64870 2.87475 1.92804 1.90826 2.90534 2.98965 1.81864 1.81640 1.83437 1.86658 1.81826 3.26802 1.87697 1.81825 3.15082 1.86616 3.26351 1.83750 1.82357 1.96393 1.93142 1.87203 1.92667 1.86047 1.90645 2.01552 1.98985 1.92016 1.83518 2.06978 1.86446 2.01790 2.02826 1.85270 2.15335 1.86873 1.90824 2.08392 1.84562 1.74299 1.83631 1.79201 1.91380 3.17249 3.06793 2.85862 3.07056 2.95153 3.14166 3.07515 3.21063 3.24107 3.16606 -1.12448 2.90973 3.05134 0.80237 0.96959 -1.27939 -0.01997 -2.09685 -2.28143 1.92487 0.36125 -1.83388 2.64524 0.45011 1.60418 -0.33261 -2.53029 1.81611 1.97428 -0.25171 -2.08063 1.97656 -1.54988 2.85049 0.79207 -1.09075 0.00001 0.00000 0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00007 0.00001 0.00004 0.00001 0.00003 -0.00005 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00002 -0.00007 -0.00004 0.00000 0.00000 -0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00002 0.00000 0.00002 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 0.00010 0.00004 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00004 -0.00001 -0.00001 0.00001 -0.00000 -0.00003 0.00000 -0.00001 -0.00006 0.00000 0.00000 0.00004 0.00003 -0.00001 -0.00004 -0.00000 0.00006 0.00009 -0.00005 -0.00001 -0.00001 0.00005 0.00002 -0.00004 0.00003 0.00003 0.00028 0.00002 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00002 -0.00003 0.00003 0.00005 -0.00012 -0.00005 0.00003 0.00002 0.00001 -0.00023 -0.00029 -0.00018 -0.00023 -0.00023 -0.00029 -0.00004 -0.00009 -0.00003 -0.00007 0.00003 -0.00006 0.00010 0.00002 0.00039 0.00029 0.00036 0.00027 0.00045 0.00038 0.00052 0.00045 -0.00058 -0.00064 -0.00056 -0.00062 -0.00001 -0.00002 0.00005 0.00002 0.00003 0.00004 -0.00010 -0.00018 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00001 -0.00007 -0.00000 -0.00005 0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00002 -0.00004 0.00003 0.00001 0.00000 -0.00010 0.00000 -0.00002 -0.00009 -0.00010 -0.00005 -0.00017 0.00006 0.00004 -0.00009 0.00004 -0.00003 0.00011 -0.00001 0.00020 0.00004 0.00006 0.00010 0.00009 -0.00010 -0.00006 -0.00004 -0.00002 -0.00003 0.00008 0.00003 -0.00001 0.00001 -0.00003 0.00003 -0.00002 -0.00005 0.00004 -0.00009 -0.00000 -0.00009 0.00014 -0.00001 0.00022 0.00012 0.00010 0.00009 0.00006 0.00008 0.00009 -0.00014 -0.00012 0.00015 0.00007 -0.00001 -0.00009 0.00004 -0.00003 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00014 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00005 0.00001 0.00001 -0.00006 -0.00000 -0.00007 0.00001 0.00000 -0.00006 0.00000 0.00003 0.00003 0.00005 -0.00005 -0.00000 0.00001 0.00006 -0.00002 -0.00004 -0.00003 -0.00011 -0.00005 -0.00003 -0.00021 0.00009 0.00007 0.00019 0.00006 -0.00006 0.00008 0.00005 0.00018 0.00002 0.00008 0.00007 0.00012 -0.00005 -0.00018 -0.00009 0.00001 -0.00002 0.00009 -0.00019 -0.00030 -0.00016 -0.00027 -0.00021 -0.00031 -0.00009 -0.00004 -0.00012 -0.00008 -0.00006 0.00008 0.00009 0.00024 0.00051 0.00039 0.00045 0.00033 0.00053 0.00047 0.00039 0.00033 -0.00044 -0.00058 -0.00057 -0.00071 2.63139 2.64228 2.64871 2.87476 1.92804 1.90829 2.90534 2.98950 1.81863 1.81640 1.83438 1.86657 1.81827 3.26806 1.87699 1.81825 3.15076 1.86616 3.26344 1.83751 1.82357 1.96387 1.93142 1.87205 1.92670 1.86052 1.90640 2.01552 1.98986 1.92022 1.83517 2.06974 1.86443 2.01779 2.02821 1.85266 2.15314 1.86882 1.90831 2.08411 1.84568 1.74292 1.83639 1.79206 1.91397 3.17251 3.06801 2.85869 3.07068 2.95148 3.14148 3.07506 3.21064 3.24105 3.16615 -1.12467 2.90943 3.05118 0.80210 0.96938 -1.27970 -0.02006 -2.09689 -2.28156 1.92479 0.36118 -1.83380 2.64533 0.45035 1.60469 -0.33222 -2.52983 1.81645 1.97481 -0.25124 -2.08025 1.97689 -1.55031 2.84991 0.79150 -1.09146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000019 0.001519 0.000390 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.554759e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 18 21 20 22 1.3925 1.3983 1.4016 1.5213 1.0203 1.0098 1.5374 1.5821 0.9624 0.9612 0.9707 0.9877 0.9622 1.7294 0.9933 0.9622 1.6673 0.9875 1.727 0.9724 0.965 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 14 8 8 12 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 14 18 18 12 20 20 18 22 22 112.5249 110.6621 107.2593 110.3899 106.5968 109.2314 115.4808 114.01 110.0169 105.1481 118.5896 106.8257 115.6171 116.2107 106.1518 123.3778 107.0706 109.334 119.3999 105.746 99.8657 105.2126 102.6746 109.6526 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 11 13 17 5 5 11 13 6 7 12 14 18 6 7 12 14 13 11 19 17 21 13 11 19 17 10 20 1 1 5 10 20 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 181.7706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.7793 163.7871 175.93 169.11 180.0036 176.1934 183.9553 185.6994 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 9 9 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 -64.4279 166.7152 174.8291 45.9723 55.5532 -73.3036 -1.1441 -120.1408 -130.7165 110.2868 20.6979 -105.0736 151.5611 25.7896 91.9126 -19.057 -144.9747 104.0557 113.1179 -14.4219 -119.2115 113.2487 -88.8014 163.3212 45.3822 -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|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0209311759 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2573,.7956,.0789;-1.327,.5375,.9256;-.2187,2.1322,-.289;.9475,.4194,.664;-.4868,-.0233,-1.1746;-.5009,-1.0461,-1.0132;.1365,.2163,-1.941;2.8918,1.9386,-.728;-1.8466,-3.4945,1.9152;-1.0157,-.3029,2.5962;1.1598,.6864,-2.9981;1.732,1.3289,-2.5155;-.4838,-2.4933,-.7467;-.7208,-2.7387,.1915;.7466,1.1806,-3.7097;.3792,-2.8821,-.9052;-.9658,-3.1619,1.734;-.8358,-2.3967,2.3411;2.426,2.4499,-1.3951;1.6146,2.7241,-.949;-.6712,-.9452,3.2318;.2591,-.7218,3.3086; 0.000000 1.388394 0.000000 1.386780 2.290544 0.000000 1.391222 2.292567 2.280760 0.000000 1.514782 2.330467 2.345593 2.373490 0.000000 2.155059 2.636164 3.271927 2.656800 1.035615 0.000000 2.137927 3.234525 2.554485 2.735787 1.016501 1.691370 0.000000 3.445930 4.742952 3.147289 2.832947 3.932310 4.527681 3.468261 0.000000 4.929780 4.184010 6.258404 4.969021 4.842034 4.047380 5.707275 7.678340 0.000000 2.849276 1.895787 3.858635 2.847706 3.817938 3.720951 4.709875 5.598455 3.367555 0.000000 3.389492 4.647800 3.365947 3.677955 2.557409 3.114396 1.544580 3.117879 7.117562 6.083428 0.000000 3.312521 4.671691 3.067183 3.398722 2.923913 3.589280 2.028127 2.216292 7.463374 6.028391 0.986441 0.000000 3.398578 3.562773 4.655618 3.538750 2.506856 1.471633 3.025437 5.571073 3.153638 4.031884 4.228633 4.758930 0.000000 3.566389 3.411712 4.920190 3.602827 3.048692 2.089140 3.743597 5.981093 2.193148 3.435554 5.044009 5.467081 0.998283 0.000000 3.938277 5.118541 3.679431 4.443977 3.065533 3.712895 2.104890 3.750613 7.760231 6.713488 0.959856 1.555396 4.877624 5.721340 0.000000 3.860042 4.237561 5.087278 3.699393 2.999302 2.038918 3.276002 5.439094 3.644750 4.567102 4.210041 4.706954 0.959768 1.559946 4.950386 0.000000 4.347751 3.803826 5.716412 4.198961 4.305812 3.498526 5.111993 6.852510 0.958781 2.986605 6.459152 6.745560 2.614020 1.618156 7.171009 2.975354 0.000000 3.955154 3.294618 5.273449 3.731461 4.256183 3.631494 5.109738 6.489178 1.551757 2.117023 6.480420 6.637767 3.109291 2.179677 7.205120 3.500060 0.985325 0.000000 3.479898 4.809160 2.884249 3.247865 3.827457 4.575419 3.244739 0.960985 8.034235 5.945886 2.698630 1.730176 5.772595 6.272272 3.128697 5.732355 7.265500 6.934602 0.000000 2.877455 4.116852 2.036450 2.891038 3.466213 4.323625 3.075297 1.515553 7.671635 5.352505 2.925353 2.100997 5.627210 6.049535 3.279824 5.740872 6.964275 6.561405 0.965646 0.000000 3.625208 2.819006 4.697981 3.328090 4.505529 4.249601 5.362705 6.057320 3.100530 0.967058 6.695269 6.631564 4.273168 3.530214 7.396858 4.687184 2.691393 1.710941 6.521333 6.013949 0.000000 3.605581 3.127372 4.616985 2.961499 4.598214 4.400156 5.334162 5.504791 3.750134 1.519291 6.524547 6.347809 4.487349 3.839945 7.287941 4.736902 3.151843 2.222768 6.072907 5.642570 0.959926 0.000000 BF3H12O6 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 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3768,-.617,.4979;-.753,-1.0402,1.1851;1.5144,-1.267,.9524;.2285,-.8018,-.873;.5382,.8599,.7932;-.25,1.4446,.4624;1.4292,1.2439,.49;2.8869,-.86,-1.8505;-4.2668,1.014,.2159;-2.2505,-1.6832,.2165;2.8154,1.6754,-.0372;3.1609,.8753,-.4993;-1.3749,2.2435,-.0496;-2.227,1.7329,-.148;3.4336,1.8599,.6735;-1.1936,2.613,-.9166;-3.5844,.9049,-.4487;-3.4101,-.0635,-.5003;3.4675,-.7188,-1.0979;3.0476,-1.2197,-.387;-2.9459,-1.7097,-.4549;-2.4806,-1.9324,-1.2644; 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0.000000 1.392451 0.000000 1.398253 2.320725 0.000000 1.401629 2.298004 2.298981 0.000000 1.521251 2.347358 2.341893 2.383992 0.000000 2.165782 2.681764 3.266465 2.661990 1.020273 0.000000 2.141040 3.241452 2.522771 2.762464 1.009810 1.663129 0.000000 3.823190 5.121073 3.272226 3.375101 4.293344 4.945367 3.775359 0.000000 5.185768 4.551721 6.560448 5.085558 5.070053 4.260876 5.893420 8.329319 0.000000 2.751901 1.900970 3.857661 2.660415 3.683488 3.578170 4.564868 5.945874 3.518692 0.000000 3.442915 4.702970 3.381010 3.746977 2.588927 3.097827 1.582052 3.291085 7.265402 5.970920 0.000000 3.395437 4.750386 3.068380 3.540992 2.975937 3.620934 2.072496 2.356031 7.681291 5.981877 0.987749 0.000000 3.511005 3.724166 4.744938 3.646389 2.557418 1.537437 3.041834 6.121548 3.312541 3.990322 4.207571 4.828103 0.000000 3.727839 3.655119 5.076348 3.726596 3.127223 2.161187 3.778507 6.577932 2.338234 3.474486 5.038981 5.559907 0.993252 0.000000 4.126210 5.308378 3.883123 4.612133 3.187127 3.735055 2.210327 3.894953 7.965124 6.729777 0.962181 1.565774 4.831139 5.717797 0.000000 4.072053 4.488230 5.253433 3.959372 3.100333 2.143878 3.333838 6.116894 3.763616 4.634191 4.195133 4.827040 0.962175 1.563342 4.849468 0.000000 4.486523 4.051048 5.881532 4.253940 4.379372 3.561400 5.148661 7.437825 0.961196 3.063231 6.463971 6.841470 2.656246 1.667342 7.211963 3.044173 0.000000 4.028943 3.494884 5.391470 3.707709 4.256062 3.611068 5.076799 7.007324 1.567290 2.191916 6.430703 6.678103 3.100851 2.201251 7.221609 3.558521 0.987531 0.000000 3.514342 4.832979 2.769663 3.429898 3.828740 4.600296 3.231822 0.962381 8.297660 5.941360 2.690513 1.729360 5.904073 6.445982 3.165846 5.982325 7.442235 7.058011 0.000000 2.776843 4.010298 1.864932 2.879606 3.357154 4.212184 2.978037 1.542582 7.784313 5.202728 2.921860 2.124245 5.608438 6.069443 3.433582 5.832801 6.975223 6.520932 0.972364 0.000000 3.428204 2.804202 4.589611 2.973526 4.262106 3.997956 5.082385 6.253487 3.191743 0.970707 6.410003 6.416125 4.123194 3.466054 7.233377 4.627295 2.702985 1.726977 6.375324 5.723531 0.000000 3.208819 2.973251 4.303157 2.393391 4.129271 3.937848 4.812303 5.511278 3.806746 1.511469 5.984028 5.891107 4.178361 3.655713 6.860406 4.537224 3.135178 2.243793 5.739006 5.161720 0.964990 0.000000 BF3H12O6 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 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3976,-.6872,.5076;-.6505,-1.2112,1.2597;1.6365,-1.2276,.8657;.1629,-.8696,-.8622;.4695,.802,.8097;-.3424,1.3482,.5207;1.3173,1.2462,.4877;3.3819,-.8518,-1.8765;-4.545,.8173,.0614;-2.126,-1.7352,.1817;2.6453,1.8408,-.1334;3.1086,1.0688,-.5395;-1.54,2.2108,.0903;-2.3917,1.721,-.0556;3.2771,2.2677,.4534;-1.41,2.7598,-.6892;-3.7269,.8006,-.4429;-3.4581,-.1458,-.5281;3.5741,-.5352,-.9882;2.9988,-1.0477,-.3952;-2.6848,-1.6877,-.6106;-2.0376,-1.6884,-1.3264; 1.2281689 0.5305235 0.4370857 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 2.45D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 9.96445553e-02 8.04350202e-01 -6.09920540e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.003831890 -0.000015320 -0.003275272 -0.004748967 -0.003610690 0.006739626 0.002648903 0.007477353 -0.004842601 0.006713529 -0.003040482 0.003610587 0.000515716 -0.001453999 -0.002417841 0.000179568 0.004107999 -0.000148574 -0.002100637 -0.000504893 0.003051694 0.002498237 -0.001025435 0.002713632 -0.002833855 -0.002190868 0.001384730 -0.001477743 0.004095651 -0.003576941 0.000200752 -0.001850017 -0.000013283 0.001656757 0.001723657 -0.000289606 -0.001440213 -0.000734403 -0.000511646 0.000594150 -0.000692877 -0.000243202 -0.000461612 0.001080096 -0.003350499 0.002400687 -0.002116146 -0.001011028 0.001059829 -0.000659347 -0.001738087 -0.000320086 0.001104506 0.002316490 0.000604108 -0.001038269 -0.003242566 -0.004463926 0.001243798 0.002886518 -0.000978528 -0.003341998 0.000746421 0.003585221 0.001441685 0.001211447 0.007477353 0.002695284 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.549127477820 -783.549128200763 -0.000000722943 -783.549128203913 -0.000000003150 -783.549128207959 -0.000000004046 -783.549128208147 -0.000000000188 -783.549128208148 -0.000000000000 -783.549128208 6 7.811816613461e+02 -3.194961538496e+03 9.624906486801e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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) PT13565.200S Fri Sep 30 01:39:22 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.856613 -0.380997 -0.374433 -0.366775 -0.861541 0.565194 0.522736 0.259469 0.274298 0.304935 -0.685918 0.414616 -0.694790 0.450525 0.281036 0.264537 -0.704316 0.435265 -0.532867 0.283594 -0.570051 0.258869 -0.00000 -24.65673 -24.65408 -24.64973 -19.18009 -19.15701 -19.15174 -19.14974 -19.13801 -19.13746 -6.87609 -1.21333 -1.17222 -1.16492 -1.08081 -1.05040 -1.04184 -1.03504 -1.03103 -1.01781 -0.60543 -0.60282 -0.57371 -0.56440 -0.56097 -0.55124 -0.54516 -0.53832 -0.51119 -0.50788 -0.46020 -0.44499 -0.44043 -0.43446 -0.41744 -0.41183 -0.40466 -0.40461 -0.39515 -0.38295 -0.38031 -0.37271 -0.35657 -0.34692 -0.34519 -0.33854 -0.32988 -0.01830 0.00150 0.01663 0.03361 0.04729 0.04833 0.07782 0.08945 0.09991 0.11047 0.11594 0.12665 0.13010 0.14130 0.14818 0.14994 0.15889 0.16288 0.16813 0.17674 0.17878 0.18245 0.19133 0.19405 0.20166 0.20665 0.21690 0.22081 0.23632 0.24814 0.25326 0.25801 0.26068 0.26372 0.27366 0.28148 0.28408 0.29237 0.29892 0.30794 0.31143 0.31523 0.33137 0.34053 0.35235 0.36211 0.36672 0.37391 0.39381 0.40053 0.40938 0.43617 0.46478 0.46746 0.48269 0.48643 0.49185 0.49443 0.50894 0.52392 0.53607 0.53737 0.56215 0.56920 0.57607 0.58448 0.60315 0.60734 0.63636 0.64978 0.66565 0.75989 0.90817 0.91764 0.93608 0.93833 0.94537 0.95357 0.96701 0.98215 0.98847 0.99204 1.01414 1.02302 1.03507 1.05154 1.05782 1.06479 1.06934 1.08038 1.09362 1.15610 1.21774 1.23605 1.25259 1.26216 1.26710 1.27686 1.29364 1.30224 1.31321 1.32078 1.33583 1.34850 1.36440 1.37126 1.37632 1.38798 1.39114 1.41181 1.41486 1.42705 1.44406 1.45674 1.46159 1.49003 1.49951 1.51155 1.52414 1.55282 1.57133 1.57517 1.60968 1.61292 1.62827 1.65310 1.69780 1.72040 1.72985 1.74745 1.78368 1.82320 1.86487 1.93622 1.95335 1.99224 1.99747 2.00899 2.01585 2.02774 2.04221 2.10956 2.18894 2.20519 2.24920 2.26909 2.29375 2.30384 2.30984 2.34931 2.36193 2.40051 2.47309 2.50341 2.51879 2.53433 2.59361 2.64563 2.67914 2.68340 2.71890 2.73595 2.78610 2.83721 3.07231 3.09097 3.09832 3.10099 3.10579 3.12398 3.14762 3.16778 3.18262 3.20049 3.22950 3.25331 3.27430 3.28571 3.29383 3.29693 3.33942 3.43476 3.63134 3.65302 3.67128 3.68930 3.73177 3.74352 3.77235 3.79513 3.80519 3.81179 3.82213 3.83612 3.85461 3.86819 3.87287 3.88730 3.89100 3.90119 3.90806 3.95976 3.97085 4.08034 4.24450 4.26565 4.37751 4.63564 4.65161 4.95425 4.96177 4.96319 4.97659 5.00630 5.05404 5.31710 5.34970 5.35663 5.37961 5.41225 5.51691 5.59289 5.60254 5.62821 5.64447 5.65598 5.75970 6.30311 6.32976 6.35744 6.40482 6.43087 6.46549 6.49031 6.57400 6.65695 14.53668 49.84346 49.85928 49.87277 49.89071 49.90883 49.93547 66.82042 66.82968 66.84966 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.844986 -0.372098 -0.363222 -0.365479 -0.833927 0.562414 0.518754 0.268161 0.283129 0.297459 -0.686693 0.413399 -0.695244 0.439316 0.285867 0.266958 -0.713400 0.431081 -0.578541 0.297393 -0.568048 0.267734 -0.00000 2.23958023e-01 1.08991405e+00 -6.80972177e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5692 2.7703 -1.7309 3.3158 -52.5573 -59.1763 -60.3706 0.5651 -3.4411 3.3186 4.8108 -1.8082 -3.0025 0.5651 -3.4411 3.3186 -31.3580 12.7467 -16.0549 17.8193 31.2530 19.1840 12.8409 -4.2941 -7.5987 16.6453 -1730.0641 -680.9536 -231.5858 8.5160 -79.1887 -12.3554 -15.9406 -28.4813 15.1109 -423.6778 -336.3044 -152.0666 44.9223 20.9079 -3.4477 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5491282 4.17E-9 1.013E-5 0.3872134,-1.2822473,0.8950339,4.3624864,-0.9503695,-1.1698842 C01 [X(B1F3H12O6)] 0.7485131 -0.7493706 -0.7615541 -0.000016357 0.000011141 -0.000003820 0.000000308 -0.000003711 0.000021211 -0.000004492 0.000002444 0.000000011 0.000012644 -0.000006740 0.000009454 -0.000006204 -0.000006645 0.000004257 0.000003050 -0.000014755 0.000004217 0.000024153 0.000011317 -0.000020261 0.000002238 0.000004174 -0.000002780 -0.000003282 -0.000002838 -0.000010958 -0.000002378 0.000015289 -0.000004456 -0.000016734 -0.000015159 0.000004158 -0.000000186 0.000009500 0.000007932 -0.000018950 -0.000001388 -0.000017437 -0.000000026 -0.000000482 0.000015325 0.000001268 0.000003182 -0.000006430 0.000014522 0.000002254 -0.000002083 0.000014493 0.000000062 0.000009615 -0.000005069 0.000002590 0.000006763 0.000011612 -0.000001001 0.000000317 -0.000011972 0.000000705 0.000000395 -0.000001392 -0.000023973 -0.000019374 0.000002755 0.000014035 0.000003944 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3036,.8656,.1584;-1.4241,.6854,.9652;-.1619,2.1877,-.2739;.8563,.4415,.8211;-.5054,.0195,-1.0897;-.5423,-.9883,-.9355;.1385,.2314,-1.8381;3.0566,2.4017,-.8243;-1.7927,-3.708,2.0968;-1.0318,-.3016,2.5419;1.2511,.5974,-2.9017;1.782,1.3172,-2.4826;-.5911,-2.5137,-.7498;-.8082,-2.828,.1671;.9745,.9215,-3.7644;.1936,-3.0002,-1.0207;-1.0077,-3.2643,1.764;-.8538,-2.4769,2.3397;2.3264,2.5742,-1.4271;1.5387,2.6733,-.8657;-.5225,-.9436,3.0622;.3899,-.6887,2.8787; Gaussian 16 GINC-CIBELES2-182 LAMSABHI Optimization 6Agua-BF3 CONF54 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3036,.8656,.1584;-1.4241,.6854,.9652;-.1619,2.1877,-.2739;.8563,.4415,.8211;-.5054,.0195,-1.0897;-.5423,-.9883,-.9355;.1385,.2314,-1.8381;3.0566,2.4017,-.8243;-1.7927,-3.708,2.0968;-1.0318,-.3015,2.5419;1.2511,.5974,-2.9017;1.782,1.3172,-2.4826;-.5911,-2.5137,-.7498;-.8082,-2.828,.1671;.9745,.9215,-3.7644;.1936,-3.0002,-1.0207;-1.0077,-3.2643,1.764;-.8538,-2.4769,2.3397;2.3264,2.5742,-1.4271;1.5387,2.6733,-.8657;-.5225,-.9436,3.0622;.3899,-.6887,2.8787; Optimization 6Agua-BF3 CONF54 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 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 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/6H2O/6Agua-BF3/gas/CONF54/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 18 21 20 22 1.3925 1.3983 1.4016 1.5213 1.0203 1.0098 1.5374 1.5821 0.9624 0.9612 0.9707 0.9877 0.9622 1.7294 0.9933 0.9622 1.6673 0.9875 1.727 0.9724 0.965 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 14 8 8 12 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 14 18 18 12 20 20 18 22 22 112.5249 110.6621 107.2593 110.3899 106.5968 109.2314 115.4808 114.01 110.0169 105.1481 118.5896 106.8257 115.6171 116.2107 106.1518 123.3778 107.0706 109.334 119.3999 105.746 99.8657 105.2126 102.6746 109.6526 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 A27 A28 A29 A30 A31 A32 A33 A34 5 5 11 13 17 5 5 11 13 17 6 7 12 14 18 6 7 12 14 18 13 11 19 17 21 13 11 19 17 21 10 20 1 1 5 10 20 1 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 181.7706 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 175.7793 163.7871 175.93 169.11 180.0036 176.1934 183.9553 185.6994 181.402 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 D26 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 9 9 14 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -64.4279 166.7152 174.8291 45.9723 55.5532 -73.3036 -1.1441 -120.1408 -130.7165 110.2868 20.6979 -105.0736 151.5611 25.7896 91.9126 -19.057 -144.9747 104.0557 113.1179 -14.4219 -119.2115 113.2487 -88.8014 163.3212 45.3822 -62.4952 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|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. 0.00041 0.00072 0.00086 0.00152 0.00296 0.00490 0.00550 0.00576 0.00809 0.01078 0.01391 0.01418 0.01555 0.01711 0.01930 0.02062 0.02142 0.02351 0.02622 0.02673 0.02753 0.02859 0.03056 0.03316 0.03447 0.03648 0.04367 0.05167 0.05882 0.06302 0.07031 0.07639 0.08254 0.08531 0.09825 0.10494 0.11474 0.12965 0.14077 0.17359 0.20196 0.24880 0.29005 0.29971 0.34693 0.37143 0.38520 0.40456 0.43588 0.45329 0.45650 0.49290 0.50252 0.53061 0.53950 0.53973 0.53981 0.54312 0.98302 2.11992 Angle between quadratic step and forces= 81.32 degrees. 1 2 3 0.00186109 0.00000204 0.00000000 0.00000168 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 D26 2.63135 2.64232 2.64870 2.87475 1.92804 1.90826 2.90534 2.98965 1.81864 1.81640 1.83437 1.86658 1.81826 3.26802 1.87697 1.81825 3.15082 1.86616 3.26351 1.83750 1.82357 1.96393 1.93142 1.87203 1.92667 1.86047 1.90645 2.01552 1.98985 1.92016 1.83518 2.06978 1.86446 2.01790 2.02826 1.85270 2.15335 1.86873 1.90824 2.08392 1.84562 1.74299 1.83631 1.79201 1.91380 3.17249 3.06793 2.85862 3.07056 2.95153 3.14166 3.07515 3.21063 3.24107 3.16606 -1.12448 2.90973 3.05134 0.80237 0.96959 -1.27939 -0.01997 -2.09685 -2.28143 1.92487 0.36125 -1.83388 2.64524 0.45011 1.60418 -0.33261 -2.53029 1.81611 1.97428 -0.25171 -2.08063 1.97656 -1.54988 2.85049 0.79207 -1.09075 0.00001 0.00000 0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00007 0.00001 0.00004 0.00001 0.00003 -0.00005 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00002 -0.00007 -0.00004 0.00000 0.00000 -0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00002 0.00000 0.00002 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00003 -0.00006 -0.00001 0.00010 0.00012 -0.00023 -0.00056 -0.00001 0.00001 0.00006 0.00002 0.00001 -0.00014 0.00010 0.00003 -0.00035 0.00004 -0.00059 0.00002 -0.00003 -0.00011 -0.00008 0.00008 0.00010 -0.00003 0.00004 0.00029 0.00010 -0.00006 -0.00001 0.00014 0.00001 -0.00043 -0.00088 -0.00006 -0.00137 0.00004 -0.00024 0.00079 0.00016 -0.00007 0.00084 0.00014 0.00107 0.00050 0.00037 0.00005 0.00015 0.00001 -0.00000 -0.00012 0.00009 -0.00053 0.00050 -0.00082 -0.00111 -0.00073 -0.00102 -0.00084 -0.00113 0.00034 0.00014 -0.00009 -0.00029 0.00091 0.00215 0.00126 0.00250 0.00094 0.00052 0.00110 0.00068 -0.00117 0.00042 -0.00250 -0.00091 0.00010 -0.00077 -0.00179 -0.00266 0.00013 0.00003 -0.00006 -0.00001 0.00010 0.00012 -0.00023 -0.00056 -0.00001 0.00001 0.00006 0.00002 0.00001 -0.00014 0.00010 0.00003 -0.00035 0.00004 -0.00059 0.00002 -0.00003 -0.00011 -0.00008 0.00008 0.00010 -0.00003 0.00004 0.00029 0.00010 -0.00006 -0.00001 0.00014 0.00001 -0.00043 -0.00088 -0.00007 -0.00137 0.00004 -0.00024 0.00079 0.00016 -0.00007 0.00084 0.00014 0.00107 0.00050 0.00037 0.00005 0.00015 0.00001 -0.00000 -0.00012 0.00009 -0.00053 0.00050 -0.00082 -0.00111 -0.00073 -0.00102 -0.00084 -0.00113 0.00034 0.00014 -0.00009 -0.00029 0.00092 0.00215 0.00126 0.00250 0.00094 0.00052 0.00110 0.00068 -0.00117 0.00042 -0.00250 -0.00091 0.00010 -0.00077 -0.00179 -0.00266 2.63148 2.64235 2.64863 2.87473 1.92814 1.90838 2.90511 2.98908 1.81863 1.81641 1.83443 1.86660 1.81827 3.26787 1.87708 1.81828 3.15047 1.86620 3.26292 1.83752 1.82354 1.96382 1.93134 1.87211 1.92676 1.86043 1.90649 2.01581 1.98995 1.92010 1.83518 2.06992 1.86447 2.01747 2.02738 1.85263 2.15198 1.86878 1.90799 2.08471 1.84577 1.74292 1.83715 1.79215 1.91487 3.17299 3.06830 2.85868 3.07071 2.95153 3.14166 3.07503 3.21072 3.24053 3.16656 -1.12530 2.90861 3.05062 0.80135 0.96874 -1.28052 -0.01963 -2.09671 -2.28153 1.92458 0.36216 -1.83173 2.64650 0.45262 1.60512 -0.33209 -2.52919 1.81679 1.97311 -0.25129 -2.08313 1.97565 -1.54978 2.84972 0.79028 -1.09340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000019 0.006120 0.001861 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.929875e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 667.7607506360 22 22 22 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) -0.0206503745 0.000000 1.392451 0.000000 1.398253 2.320725 0.000000 1.401629 2.298004 2.298981 0.000000 1.521251 2.347358 2.341893 2.383992 0.000000 2.165782 2.681764 3.266465 2.661990 1.020273 0.000000 2.141040 3.241452 2.522771 2.762464 1.009810 1.663129 0.000000 3.823190 5.121073 3.272226 3.375101 4.293344 4.945367 3.775359 0.000000 5.185768 4.551721 6.560448 5.085558 5.070053 4.260876 5.893420 8.329319 0.000000 2.751901 1.900970 3.857661 2.660415 3.683488 3.578170 4.564868 5.945874 3.518692 0.000000 3.442915 4.702970 3.381010 3.746977 2.588927 3.097827 1.582052 3.291085 7.265402 5.970920 0.000000 3.395437 4.750386 3.068380 3.540992 2.975937 3.620934 2.072496 2.356031 7.681291 5.981877 0.987749 0.000000 3.511005 3.724166 4.744938 3.646389 2.557418 1.537437 3.041834 6.121548 3.312541 3.990322 4.207571 4.828103 0.000000 3.727839 3.655119 5.076348 3.726596 3.127223 2.161187 3.778507 6.577932 2.338234 3.474486 5.038981 5.559907 0.993252 0.000000 4.126210 5.308378 3.883123 4.612133 3.187127 3.735055 2.210327 3.894953 7.965124 6.729777 0.962181 1.565774 4.831139 5.717797 0.000000 4.072053 4.488230 5.253433 3.959372 3.100333 2.143878 3.333838 6.116894 3.763616 4.634191 4.195133 4.827040 0.962175 1.563342 4.849468 0.000000 4.486523 4.051048 5.881532 4.253940 4.379372 3.561400 5.148661 7.437825 0.961196 3.063231 6.463971 6.841470 2.656246 1.667342 7.211963 3.044173 0.000000 4.028943 3.494884 5.391470 3.707709 4.256062 3.611068 5.076799 7.007324 1.567290 2.191916 6.430703 6.678103 3.100851 2.201251 7.221609 3.558521 0.987531 0.000000 3.514342 4.832979 2.769663 3.429898 3.828740 4.600296 3.231822 0.962381 8.297660 5.941360 2.690513 1.729360 5.904073 6.445982 3.165846 5.982325 7.442235 7.058011 0.000000 2.776843 4.010298 1.864932 2.879606 3.357154 4.212184 2.978037 1.542582 7.784313 5.202728 2.921860 2.124245 5.608438 6.069443 3.433582 5.832801 6.975223 6.520932 0.972364 0.000000 3.428204 2.804202 4.589611 2.973526 4.262106 3.997956 5.082385 6.253487 3.191743 0.970707 6.410003 6.416125 4.123194 3.466054 7.233377 4.627295 2.702985 1.726977 6.375324 5.723531 0.000000 3.208819 2.973251 4.303157 2.393391 4.129271 3.937848 4.812303 5.511278 3.806746 1.511469 5.984028 5.891107 4.178361 3.655713 6.860406 4.537224 3.135178 2.243793 5.739006 5.161720 0.964990 0.000000 BF3H12O6 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 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3976,-.6872,.5076;-.6505,-1.2112,1.2597;1.6365,-1.2276,.8657;.1629,-.8696,-.8622;.4695,.802,.8097;-.3424,1.3482,.5207;1.3173,1.2462,.4877;3.3819,-.8518,-1.8765;-4.545,.8173,.0614;-2.126,-1.7352,.1817;2.6453,1.8408,-.1334;3.1086,1.0688,-.5395;-1.54,2.2108,.0903;-2.3917,1.721,-.0556;3.2771,2.2677,.4534;-1.41,2.7598,-.6892;-3.7269,.8006,-.4429;-3.4581,-.1458,-.5281;3.5741,-.5352,-.9882;2.9988,-1.0477,-.3952;-2.6848,-1.6877,-.6106;-2.0376,-1.6884,-1.3264; 1.2281689 0.5305235 0.4370857 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= 292 RedAO= T EigKep= 2.45D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549128208161 -783.549128208 1 7.811816617206e+02 -3.194961528583e+03 9.624906383926e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. 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= 42778 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.16D+01 8.48D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.50D+00 1.81D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 3.17D-02 1.97D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.25D-04 1.25D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.79D-07 4.75D-05. 47 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 2.75D-10 1.49D-06. 5 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 2.12D-13 4.44D-08. 2 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 1.85D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 384 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.859 0.018 66.207 -0.806 1.085 57.243 81.473 0.398 75.527 -1.287 0.372 74.143 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3289.300S Fri Sep 30 01:47:03 2022 -24.65673 -24.65408 -24.64973 -19.18009 -19.15701 -19.15174 -19.14974 -19.13801 -19.13746 -6.87609 -1.21333 -1.17222 -1.16492 -1.08081 -1.05040 -1.04184 -1.03504 -1.03103 -1.01781 -0.60543 -0.60282 -0.57371 -0.56440 -0.56097 -0.55124 -0.54516 -0.53832 -0.51119 -0.50788 -0.46020 -0.44499 -0.44043 -0.43446 -0.41744 -0.41183 -0.40466 -0.40461 -0.39515 -0.38295 -0.38031 -0.37271 -0.35657 -0.34692 -0.34519 -0.33854 -0.32988 -0.01830 0.00150 0.01663 0.03361 0.04729 0.04833 0.07782 0.08945 0.09991 0.11047 0.11594 0.12665 0.13010 0.14130 0.14818 0.14994 0.15889 0.16288 0.16813 0.17674 0.17878 0.18245 0.19133 0.19405 0.20166 0.20665 0.21690 0.22081 0.23632 0.24814 0.25326 0.25801 0.26068 0.26372 0.27366 0.28148 0.28408 0.29237 0.29892 0.30794 0.31143 0.31523 0.33137 0.34053 0.35235 0.36211 0.36672 0.37391 0.39381 0.40053 0.40938 0.43617 0.46478 0.46746 0.48269 0.48643 0.49185 0.49443 0.50894 0.52392 0.53607 0.53737 0.56215 0.56920 0.57607 0.58448 0.60315 0.60734 0.63636 0.64978 0.66565 0.75989 0.90817 0.91764 0.93608 0.93833 0.94537 0.95357 0.96701 0.98215 0.98847 0.99204 1.01414 1.02302 1.03507 1.05154 1.05782 1.06479 1.06934 1.08038 1.09362 1.15610 1.21774 1.23605 1.25259 1.26216 1.26710 1.27686 1.29364 1.30224 1.31321 1.32078 1.33583 1.34850 1.36440 1.37126 1.37632 1.38798 1.39114 1.41181 1.41486 1.42705 1.44406 1.45674 1.46159 1.49003 1.49951 1.51155 1.52414 1.55282 1.57133 1.57517 1.60968 1.61292 1.62827 1.65310 1.69780 1.72040 1.72985 1.74745 1.78368 1.82320 1.86487 1.93622 1.95335 1.99224 1.99747 2.00899 2.01585 2.02774 2.04221 2.10956 2.18894 2.20519 2.24920 2.26909 2.29375 2.30384 2.30984 2.34931 2.36193 2.40051 2.47309 2.50341 2.51879 2.53433 2.59361 2.64563 2.67914 2.68340 2.71890 2.73595 2.78610 2.83721 3.07231 3.09097 3.09832 3.10099 3.10579 3.12398 3.14762 3.16778 3.18262 3.20049 3.22950 3.25331 3.27430 3.28571 3.29383 3.29693 3.33942 3.43476 3.63134 3.65302 3.67128 3.68930 3.73177 3.74352 3.77235 3.79513 3.80519 3.81179 3.82213 3.83612 3.85461 3.86819 3.87287 3.88730 3.89100 3.90119 3.90806 3.95976 3.97085 4.08034 4.24450 4.26565 4.37751 4.63564 4.65161 4.95425 4.96177 4.96319 4.97659 5.00630 5.05404 5.31710 5.34970 5.35663 5.37961 5.41225 5.51691 5.59289 5.60254 5.62821 5.64447 5.65598 5.75970 6.30311 6.32976 6.35744 6.40482 6.43087 6.46549 6.49031 6.57400 6.65695 14.53668 49.84346 49.85928 49.87277 49.89071 49.90883 49.93547 66.82042 66.82968 66.84966 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.844986 -0.372098 -0.363222 -0.365479 -0.833927 0.562414 0.518754 0.268160 0.283129 0.297459 -0.686693 0.413399 -0.695244 0.439316 0.285867 0.266958 -0.713400 0.431081 -0.578541 0.297393 -0.568048 0.267734 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.844986 -0.372098 -0.363222 -0.365479 0.247241 0.012574 0.011030 0.000811 -0.012988 -0.002855 0.00000 2.23958158e-01 1.08991407e+00 -6.80972161e-01 7.48591092e+01 1.79066452e-02 6.62065504e+01 -8.05713027e-01 1.08461518e+00 5.72426965e+01 -5.2435 -4.3029 0.0010 0.0010 0.0012 3.0162 21.0393 30.5724 40.2062 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 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0241 30.5561 40.2036 46.4599 64.2110 69.6727 85.5954 106.6943 154.3598 180.4648 203.9943 217.5871 229.9927 233.7592 238.9138 270.5911 278.9829 308.9942 314.8860 324.2027 352.6045 373.4635 383.0299 400.2066 485.7447 496.0910 508.8072 524.2949 531.1198 564.4378 612.8990 640.2064 737.9886 881.0214 911.8602 929.4164 943.6532 1005.9047 1037.7932 1082.6038 1139.6328 1331.0221 1636.3115 1649.8723 1656.6288 1676.5215 1691.3829 1772.7445 2777.9739 2975.1618 3266.9473 3385.4916 3390.0312 3689.5656 3727.1817 3845.4903 3874.3087 3875.8297 3881.1365 3887.9168 5.2741 5.2438 4.8554 8.1909 3.9874 5.0202 7.8250 7.9963 5.0383 6.6776 1.6879 2.6649 1.3576 1.2211 2.9500 4.5766 5.1785 1.3283 3.8578 1.1893 1.8173 2.0666 1.0815 5.5471 2.4275 5.5162 3.6303 1.2194 1.5299 1.3191 1.1296 1.1171 11.4248 1.0726 1.1584 1.1601 3.9226 1.0540 2.4283 4.0894 1.5998 1.2626 1.0824 1.0795 1.0733 1.0810 1.0692 1.0637 1.0969 1.0633 1.0665 1.0639 1.0638 1.0559 1.0548 1.0712 1.0661 1.0670 1.0718 1.0671 0.0014 0.0029 0.0046 0.0104 0.0097 0.0144 0.0338 0.0536 0.0707 0.1281 0.0414 0.0743 0.0423 0.0393 0.0992 0.1974 0.2375 0.0747 0.2254 0.0736 0.1331 0.1698 0.0935 0.5235 0.3375 0.7999 0.5537 0.1975 0.2543 0.2476 0.2500 0.2698 3.6660 0.4905 0.5675 0.5904 2.0580 0.6283 1.5409 2.8239 1.2242 1.3179 1.7075 1.7313 1.7355 1.7902 1.8022 1.9695 4.9875 5.5456 6.7064 7.1847 7.2030 8.4689 8.6332 9.3331 9.4279 9.4434 9.5119 9.5037 1.5878 0.0792 2.0804 1.0234 6.7517 3.9195 1.4438 2.6070 10.2374 17.3530 12.1720 80.7349 93.3736 99.4713 20.2299 26.1286 7.7043 53.2632 30.1653 238.3531 12.1110 65.9128 34.3418 54.1862 31.6645 1.0219 5.3969 85.0234 17.6721 106.2122 191.9405 236.6185 2.7531 152.9625 164.6473 112.1366 352.8435 42.3425 183.8181 285.7360 439.9595 103.4296 92.0404 55.8481 30.9445 128.0147 15.3398 77.4765 2787.8429 1237.1708 1104.0696 631.8677 1068.6803 320.6297 226.4094 79.4727 75.2321 93.7851 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Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3036,.8656,.1584;-1.4241,.6854,.9652;-.1619,2.1877,-.2739;.8563,.4415,.8211;-.5054,.0195,-1.0897;-.5423,-.9883,-.9355;.1385,.2314,-1.8381;3.0566,2.4017,-.8243;-1.7927,-3.708,2.0968;-1.0318,-.3015,2.5419;1.2511,.5974,-2.9017;1.782,1.3172,-2.4826;-.5911,-2.5137,-.7498;-.8082,-2.828,.1671;.9745,.9215,-3.7644;.1936,-3.0002,-1.0207;-1.0077,-3.2643,1.764;-.8538,-2.4769,2.3397;2.3264,2.5742,-1.4271;1.5387,2.6733,-.8657;-.5225,-.9436,3.0622;.3899,-.6887,2.8787; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #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 6Agua-BF3 CONF54 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 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 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 302 A 292 A 292 456 302 46 46 667.7607506360 22 22 22 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) -0.0206503745 0.000000 1.392451 0.000000 1.398253 2.320725 0.000000 1.401629 2.298004 2.298981 0.000000 1.521251 2.347358 2.341893 2.383992 0.000000 2.165782 2.681764 3.266465 2.661990 1.020273 0.000000 2.141040 3.241452 2.522771 2.762464 1.009810 1.663129 0.000000 3.823190 5.121073 3.272226 3.375101 4.293344 4.945367 3.775359 0.000000 5.185768 4.551721 6.560448 5.085558 5.070053 4.260876 5.893420 8.329319 0.000000 2.751901 1.900970 3.857661 2.660415 3.683488 3.578170 4.564868 5.945874 3.518692 0.000000 3.442915 4.702970 3.381010 3.746977 2.588927 3.097827 1.582052 3.291085 7.265402 5.970920 0.000000 3.395437 4.750386 3.068380 3.540992 2.975937 3.620934 2.072496 2.356031 7.681291 5.981877 0.987749 0.000000 3.511005 3.724166 4.744938 3.646389 2.557418 1.537437 3.041834 6.121548 3.312541 3.990322 4.207571 4.828103 0.000000 3.727839 3.655119 5.076348 3.726596 3.127223 2.161187 3.778507 6.577932 2.338234 3.474486 5.038981 5.559907 0.993252 0.000000 4.126210 5.308378 3.883123 4.612133 3.187127 3.735055 2.210327 3.894953 7.965124 6.729777 0.962181 1.565774 4.831139 5.717797 0.000000 4.072053 4.488230 5.253433 3.959372 3.100333 2.143878 3.333838 6.116894 3.763616 4.634191 4.195133 4.827040 0.962175 1.563342 4.849468 0.000000 4.486523 4.051048 5.881532 4.253940 4.379372 3.561400 5.148661 7.437825 0.961196 3.063231 6.463971 6.841470 2.656246 1.667342 7.211963 3.044173 0.000000 4.028943 3.494884 5.391470 3.707709 4.256062 3.611068 5.076799 7.007324 1.567290 2.191916 6.430703 6.678103 3.100851 2.201251 7.221609 3.558521 0.987531 0.000000 3.514342 4.832979 2.769663 3.429898 3.828740 4.600296 3.231822 0.962381 8.297660 5.941360 2.690513 1.729360 5.904073 6.445982 3.165846 5.982325 7.442235 7.058011 0.000000 2.776843 4.010298 1.864932 2.879606 3.357154 4.212184 2.978037 1.542582 7.784313 5.202728 2.921860 2.124245 5.608438 6.069443 3.433582 5.832801 6.975223 6.520932 0.972364 0.000000 3.428204 2.804202 4.589611 2.973526 4.262106 3.997956 5.082385 6.253487 3.191743 0.970707 6.410003 6.416125 4.123194 3.466054 7.233377 4.627295 2.702985 1.726977 6.375324 5.723531 0.000000 3.208819 2.973251 4.303157 2.393391 4.129271 3.937848 4.812303 5.511278 3.806746 1.511469 5.984028 5.891107 4.178361 3.655713 6.860406 4.537224 3.135178 2.243793 5.739006 5.161720 0.964990 0.000000 BF3H12O6 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 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3976,-.6872,.5076;-.6505,-1.2112,1.2597;1.6365,-1.2276,.8657;.1629,-.8696,-.8622;.4695,.802,.8097;-.3424,1.3482,.5207;1.3173,1.2462,.4877;3.3819,-.8518,-1.8765;-4.545,.8173,.0614;-2.126,-1.7352,.1817;2.6453,1.8408,-.1334;3.1086,1.0688,-.5395;-1.54,2.2108,.0903;-2.3917,1.721,-.0556;3.2771,2.2677,.4534;-1.41,2.7598,-.6892;-3.7269,.8006,-.4429;-3.4581,-.1458,-.5281;3.5741,-.5352,-.9882;2.9988,-1.0477,-.3952;-2.6848,-1.6877,-.6106;-2.0376,-1.6884,-1.3264; 1.2281689 0.5305235 0.4370857 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= 292 RedAO= T EigKep= 2.45D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549128208145 -783.549128208 1 7.811816607680e+02 -3.194961528395e+03 9.624906391576e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. PT45.900S Fri Sep 30 01:47:09 2022 -24.65673 -24.65408 -24.64973 -19.18009 -19.15701 -19.15174 -19.14974 -19.13801 -19.13746 -6.87609 -1.21333 -1.17222 -1.16492 -1.08081 -1.05040 -1.04184 -1.03504 -1.03103 -1.01781 -0.60543 -0.60282 -0.57371 -0.56440 -0.56097 -0.55124 -0.54516 -0.53832 -0.51119 -0.50788 -0.46020 -0.44499 -0.44043 -0.43446 -0.41744 -0.41183 -0.40466 -0.40461 -0.39515 -0.38295 -0.38031 -0.37271 -0.35657 -0.34692 -0.34519 -0.33854 -0.32988 -0.01830 0.00150 0.01663 0.03361 0.04729 0.04833 0.07782 0.08945 0.09991 0.11047 0.11594 0.12665 0.13010 0.14130 0.14818 0.14994 0.15889 0.16288 0.16813 0.17674 0.17878 0.18245 0.19133 0.19405 0.20166 0.20665 0.21690 0.22081 0.23632 0.24814 0.25326 0.25801 0.26068 0.26372 0.27366 0.28148 0.28408 0.29237 0.29892 0.30794 0.31143 0.31523 0.33137 0.34053 0.35235 0.36211 0.36672 0.37391 0.39381 0.40053 0.40938 0.43617 0.46478 0.46746 0.48269 0.48643 0.49185 0.49443 0.50894 0.52392 0.53607 0.53737 0.56215 0.56920 0.57607 0.58448 0.60315 0.60734 0.63636 0.64978 0.66565 0.75989 0.90817 0.91764 0.93608 0.93833 0.94537 0.95357 0.96701 0.98215 0.98847 0.99204 1.01414 1.02302 1.03507 1.05154 1.05782 1.06479 1.06934 1.08038 1.09362 1.15610 1.21774 1.23605 1.25259 1.26216 1.26710 1.27686 1.29364 1.30224 1.31321 1.32078 1.33583 1.34850 1.36440 1.37126 1.37632 1.38798 1.39114 1.41181 1.41486 1.42705 1.44406 1.45674 1.46159 1.49003 1.49951 1.51155 1.52414 1.55282 1.57133 1.57517 1.60968 1.61292 1.62827 1.65310 1.69780 1.72040 1.72985 1.74745 1.78368 1.82320 1.86487 1.93622 1.95335 1.99224 1.99747 2.00899 2.01585 2.02774 2.04221 2.10956 2.18894 2.20519 2.24920 2.26909 2.29375 2.30384 2.30984 2.34931 2.36193 2.40051 2.47309 2.50341 2.51879 2.53433 2.59361 2.64563 2.67914 2.68340 2.71890 2.73595 2.78610 2.83721 3.07231 3.09097 3.09832 3.10099 3.10579 3.12398 3.14762 3.16778 3.18262 3.20049 3.22950 3.25331 3.27430 3.28571 3.29383 3.29693 3.33942 3.43476 3.63134 3.65302 3.67128 3.68930 3.73177 3.74352 3.77235 3.79513 3.80519 3.81179 3.82213 3.83612 3.85461 3.86819 3.87287 3.88730 3.89100 3.90119 3.90806 3.95976 3.97085 4.08034 4.24450 4.26565 4.37751 4.63564 4.65161 4.95425 4.96177 4.96319 4.97659 5.00630 5.05404 5.31710 5.34970 5.35663 5.37961 5.41225 5.51691 5.59289 5.60254 5.62821 5.64447 5.65598 5.75970 6.30311 6.32976 6.35744 6.40482 6.43087 6.46549 6.49031 6.57400 6.65695 14.53668 49.84346 49.85928 49.87277 49.89071 49.90883 49.93547 66.82042 66.82968 66.84966 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.844986 -0.372098 -0.363222 -0.365479 -0.833927 0.562414 0.518754 0.268161 0.283129 0.297459 -0.686693 0.413399 -0.695244 0.439316 0.285867 0.266958 -0.713400 0.431081 -0.578541 0.297393 -0.568048 0.267734 -0.00000 0.5692 2.7703 -1.7309 3.3158 -52.5573 -59.1763 -60.3706 0.5651 -3.4411 3.3186 4.8108 -1.8082 -3.0025 0.5651 -3.4411 3.3186 -31.3580 12.7467 -16.0549 17.8193 31.2530 19.1840 12.8409 -4.2941 -7.5987 16.6453 -1730.0641 -680.9536 -231.5858 8.5160 -79.1887 -12.3554 -15.9406 -28.4813 15.1109 -423.6778 -336.3044 -152.0666 44.9223 20.9079 -3.4477 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF54 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5491282 RMSD=9.478e-10 Dipole=0.7485133,-0.7493708,-0.7615541 Quadrupole=0.387213,-1.282247,0.8950339,4.3624858,-0.9503694,-1.1698836 PG=C01 [X(B1F3H12O6)] 0 -0.3036404265 0.8655656797 0.1584461969 0 -1.424144318 0.6853714696 0.9652434652 0 -0.1619030239 2.1877280722 -0.2738840785 0 0.8563319381 0.4414690946 0.8211456352 0 -0.5053690008 0.0195471172 -1.0896578148 0 -0.5422525072 -0.988337958 -0.9354995738 0 0.1385242884 0.2314041302 -1.8381461077 0 3.0565905422 2.4017390444 -0.8243051003 0 -1.7926916194 -3.7080273737 2.0967857296 0 -1.0317589055 -0.3015500293 2.5418561583 0 1.2510753283 0.5973779178 -2.9017168214 0 1.7819662446 1.3172145479 -2.4826243386 0 -0.5911404939 -2.5137316508 -0.749766117 0 -0.8081826834 -2.8279613533 0.1671321001 0 0.9744841104 0.9214652184 -3.7644206481 0 0.1935519978 -3.0001904332 -1.0206824774 0 -1.0077079099 -3.2642648858 1.7639594146 0 -0.8537587516 -2.4768555345 2.3397237878 0 2.3264405476 2.5742027609 -1.4270600157 0 1.5386610913 2.6732778484 -0.8657408475 0 -0.5225316111 -0.9436150093 3.0621571539 0 0.3899238359 -0.6887308673 2.8786756231 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3036,.8656,.1584;-1.4241,.6854,.9652;-.1619,2.1877,-.2739;.8563,.4415,.8211;-.5054,.0195,-1.0897;-.5423,-.9883,-.9355;.1385,.2314,-1.8381;3.0566,2.4017,-.8243;-1.7927,-3.708,2.0968;-1.0318,-.3015,2.5419;1.2511,.5974,-2.9017;1.782,1.3172,-2.4826;-.5911,-2.5137,-.7498;-.8082,-2.828,.1671;.9745,.9215,-3.7644;.1936,-3.0002,-1.0207;-1.0077,-3.2643,1.764;-.8538,-2.4769,2.3397;2.3264,2.5742,-1.4271;1.5387,2.6733,-.8657;-.5225,-.9436,3.0622;.3899,-.6887,2.8787; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #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 6Agua-BF3 CONF54 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 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 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 302 A 292 A 292 456 302 46 46 667.7607506360 22 22 22 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) -0.0206503745 0.000000 1.392451 0.000000 1.398253 2.320725 0.000000 1.401629 2.298004 2.298981 0.000000 1.521251 2.347358 2.341893 2.383992 0.000000 2.165782 2.681764 3.266465 2.661990 1.020273 0.000000 2.141040 3.241452 2.522771 2.762464 1.009810 1.663129 0.000000 3.823190 5.121073 3.272226 3.375101 4.293344 4.945367 3.775359 0.000000 5.185768 4.551721 6.560448 5.085558 5.070053 4.260876 5.893420 8.329319 0.000000 2.751901 1.900970 3.857661 2.660415 3.683488 3.578170 4.564868 5.945874 3.518692 0.000000 3.442915 4.702970 3.381010 3.746977 2.588927 3.097827 1.582052 3.291085 7.265402 5.970920 0.000000 3.395437 4.750386 3.068380 3.540992 2.975937 3.620934 2.072496 2.356031 7.681291 5.981877 0.987749 0.000000 3.511005 3.724166 4.744938 3.646389 2.557418 1.537437 3.041834 6.121548 3.312541 3.990322 4.207571 4.828103 0.000000 3.727839 3.655119 5.076348 3.726596 3.127223 2.161187 3.778507 6.577932 2.338234 3.474486 5.038981 5.559907 0.993252 0.000000 4.126210 5.308378 3.883123 4.612133 3.187127 3.735055 2.210327 3.894953 7.965124 6.729777 0.962181 1.565774 4.831139 5.717797 0.000000 4.072053 4.488230 5.253433 3.959372 3.100333 2.143878 3.333838 6.116894 3.763616 4.634191 4.195133 4.827040 0.962175 1.563342 4.849468 0.000000 4.486523 4.051048 5.881532 4.253940 4.379372 3.561400 5.148661 7.437825 0.961196 3.063231 6.463971 6.841470 2.656246 1.667342 7.211963 3.044173 0.000000 4.028943 3.494884 5.391470 3.707709 4.256062 3.611068 5.076799 7.007324 1.567290 2.191916 6.430703 6.678103 3.100851 2.201251 7.221609 3.558521 0.987531 0.000000 3.514342 4.832979 2.769663 3.429898 3.828740 4.600296 3.231822 0.962381 8.297660 5.941360 2.690513 1.729360 5.904073 6.445982 3.165846 5.982325 7.442235 7.058011 0.000000 2.776843 4.010298 1.864932 2.879606 3.357154 4.212184 2.978037 1.542582 7.784313 5.202728 2.921860 2.124245 5.608438 6.069443 3.433582 5.832801 6.975223 6.520932 0.972364 0.000000 3.428204 2.804202 4.589611 2.973526 4.262106 3.997956 5.082385 6.253487 3.191743 0.970707 6.410003 6.416125 4.123194 3.466054 7.233377 4.627295 2.702985 1.726977 6.375324 5.723531 0.000000 3.208819 2.973251 4.303157 2.393391 4.129271 3.937848 4.812303 5.511278 3.806746 1.511469 5.984028 5.891107 4.178361 3.655713 6.860406 4.537224 3.135178 2.243793 5.739006 5.161720 0.964990 0.000000 BF3H12O6 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 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3976,-.6872,.5076;-.6505,-1.2112,1.2597;1.6365,-1.2276,.8657;.1629,-.8696,-.8622;.4695,.802,.8097;-.3424,1.3482,.5207;1.3173,1.2462,.4877;3.3819,-.8518,-1.8765;-4.545,.8173,.0614;-2.126,-1.7352,.1817;2.6453,1.8408,-.1334;3.1086,1.0688,-.5395;-1.54,2.2108,.0903;-2.3917,1.721,-.0556;3.2771,2.2677,.4534;-1.41,2.7598,-.6892;-3.7269,.8006,-.4429;-3.4581,-.1458,-.5281;3.5741,-.5352,-.9882;2.9988,-1.0477,-.3952;-2.6848,-1.6877,-.6106;-2.0376,-1.6884,-1.3264; 1.2281689 0.5305235 0.4370857 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= 292 RedAO= T EigKep= 2.45D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549128208145 -783.549128208 1 7.811816607679e+02 -3.194961528395e+03 9.624906391576e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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 7.7208 160.58 0.0327 0.000 46 47 0.62015 46 48 -0.30115 -783.265394572 2 Singlet-A 7.9163 156.62 0.0570 0.000 44 47 0.26386 44 48 0.10613 45 47 0.54526 45 48 -0.30050 3 Singlet-A 7.9336 156.28 0.0695 0.000 43 47 -0.14010 44 47 0.56753 44 48 0.21326 45 47 -0.24331 45 48 0.15101 4 Singlet-A 8.0247 154.50 0.0452 0.000 43 47 0.62342 43 48 -0.18360 43 49 0.11868 44 47 0.15270 5 Singlet-A 8.2086 151.04 0.0416 0.000 42 47 0.63704 42 48 0.20194 42 49 0.10637 43 48 0.10386 6 Singlet-A 8.3105 149.19 0.0181 0.000 46 47 0.32282 46 48 0.59378 46 49 0.10236 7 Singlet-A 8.5123 145.65 0.0158 0.000 45 47 0.36144 45 48 0.55226 45 51 -0.14059 8 Singlet-A 8.6928 142.63 0.0138 0.000 41 47 -0.39802 42 47 -0.11029 43 47 0.20725 43 48 0.44825 44 48 0.20847 46 49 -0.10557 9 Singlet-A 8.7269 142.07 0.0014 0.000 45 48 -0.13193 46 48 -0.16307 46 49 0.61691 46 50 -0.10895 46 52 0.13176 10 Singlet-A 8.7938 140.99 0.0027 0.000 43 48 -0.18697 44 47 -0.27215 44 48 0.56317 44 49 -0.17201 11 Singlet-A 8.8405 140.25 0.0084 0.000 41 47 0.53907 42 48 -0.10985 43 47 0.12076 43 48 0.40389 12 Singlet-A 8.9652 138.29 0.0008 0.000 41 47 0.12130 42 47 -0.20266 42 48 0.28644 44 48 0.16440 44 49 0.47361 44 50 0.16664 44 52 -0.10086 45 49 0.15712 13 Singlet-A 8.9975 137.80 0.0026 0.000 39 47 -0.17477 44 49 -0.12757 45 49 0.56580 45 50 -0.17955 45 52 0.10281 46 49 -0.11250 46 50 0.10373 46 51 0.11776 14 Singlet-A 9.0444 137.08 0.0012 0.000 39 47 0.13463 40 47 0.64209 42 48 -0.14956 44 49 0.13536 15 Singlet-A 9.0667 136.75 0.0039 0.000 40 47 0.19747 42 47 -0.14124 42 48 0.50621 42 50 0.10844 43 49 0.17851 44 48 -0.13157 44 49 -0.28117 16 Singlet-A 9.1297 135.80 0.0035 0.000 39 47 -0.27349 43 47 -0.10261 43 48 0.12513 43 49 0.51716 43 50 -0.17259 43 51 -0.10150 44 49 0.14263 45 49 -0.13811 17 Singlet-A 9.1316 135.78 0.0011 0.000 39 47 0.50673 39 48 -0.19753 40 47 -0.15883 43 49 0.25011 45 49 0.20744 18 Singlet-A 9.1888 134.93 0.0033 0.000 39 47 0.13552 45 48 -0.14689 45 49 -0.16891 45 51 -0.29776 46 48 0.11519 46 50 0.41154 46 51 0.32643 46 52 0.11678 19 Singlet-A 9.3009 133.30 0.0029 0.000 42 48 -0.17214 42 49 0.61299 42 50 0.15992 42 52 -0.12365 43 50 0.10642 20 Singlet-A 9.3127 133.14 0.0011 0.000 39 47 -0.10582 45 48 0.12647 45 50 0.22479 45 51 0.21836 46 50 0.51691 46 51 -0.26100 PT2866.400S Fri Sep 30 01:53:38 2022 -24.65673 -24.65408 -24.64973 -19.18009 -19.15701 -19.15174 -19.14974 -19.13801 -19.13746 -6.87609 -1.21333 -1.17222 -1.16492 -1.08081 -1.05040 -1.04184 -1.03504 -1.03103 -1.01781 -0.60543 -0.60282 -0.57371 -0.56440 -0.56097 -0.55124 -0.54516 -0.53832 -0.51119 -0.50788 -0.46020 -0.44499 -0.44043 -0.43446 -0.41744 -0.41183 -0.40466 -0.40461 -0.39515 -0.38295 -0.38031 -0.37271 -0.35657 -0.34692 -0.34519 -0.33854 -0.32988 -0.01830 0.00150 0.01663 0.03361 0.04729 0.04833 0.07782 0.08945 0.09991 0.11047 0.11594 0.12665 0.13010 0.14130 0.14818 0.14994 0.15889 0.16288 0.16813 0.17674 0.17878 0.18245 0.19133 0.19405 0.20166 0.20665 0.21690 0.22081 0.23632 0.24814 0.25326 0.25801 0.26068 0.26372 0.27366 0.28148 0.28408 0.29237 0.29892 0.30794 0.31143 0.31523 0.33137 0.34053 0.35235 0.36211 0.36672 0.37391 0.39381 0.40053 0.40938 0.43617 0.46478 0.46746 0.48269 0.48643 0.49185 0.49443 0.50894 0.52392 0.53607 0.53737 0.56215 0.56920 0.57607 0.58448 0.60315 0.60734 0.63636 0.64978 0.66565 0.75989 0.90817 0.91764 0.93608 0.93833 0.94537 0.95357 0.96701 0.98215 0.98847 0.99204 1.01414 1.02302 1.03507 1.05154 1.05782 1.06479 1.06934 1.08038 1.09362 1.15610 1.21774 1.23605 1.25259 1.26216 1.26710 1.27686 1.29364 1.30224 1.31321 1.32078 1.33583 1.34850 1.36440 1.37126 1.37632 1.38798 1.39114 1.41181 1.41486 1.42705 1.44406 1.45674 1.46159 1.49003 1.49951 1.51155 1.52414 1.55282 1.57133 1.57517 1.60968 1.61292 1.62827 1.65310 1.69780 1.72040 1.72985 1.74745 1.78368 1.82320 1.86487 1.93622 1.95335 1.99224 1.99747 2.00899 2.01585 2.02774 2.04221 2.10956 2.18894 2.20519 2.24920 2.26909 2.29375 2.30384 2.30984 2.34931 2.36193 2.40051 2.47309 2.50341 2.51879 2.53433 2.59361 2.64563 2.67914 2.68340 2.71890 2.73595 2.78610 2.83721 3.07231 3.09097 3.09832 3.10099 3.10579 3.12398 3.14762 3.16778 3.18262 3.20049 3.22950 3.25331 3.27430 3.28571 3.29383 3.29693 3.33942 3.43476 3.63134 3.65302 3.67128 3.68930 3.73177 3.74352 3.77235 3.79513 3.80519 3.81179 3.82213 3.83612 3.85461 3.86819 3.87287 3.88730 3.89100 3.90119 3.90806 3.95976 3.97085 4.08034 4.24450 4.26565 4.37751 4.63564 4.65161 4.95425 4.96177 4.96319 4.97659 5.00630 5.05404 5.31710 5.34970 5.35663 5.37961 5.41225 5.51691 5.59289 5.60254 5.62821 5.64447 5.65598 5.75970 6.30311 6.32976 6.35744 6.40482 6.43087 6.46549 6.49031 6.57400 6.65695 14.53668 49.84346 49.85928 49.87277 49.89071 49.90883 49.93547 66.82042 66.82968 66.84966 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.844986 -0.372098 -0.363222 -0.365479 -0.833927 0.562414 0.518754 0.268161 0.283129 0.297459 -0.686693 0.413399 -0.695244 0.439316 0.285867 0.266958 -0.713400 0.431081 -0.578541 0.297393 -0.568048 0.267734 -0.00000 0.5692 2.7703 -1.7309 3.3158 -52.5573 -59.1763 -60.3706 0.5651 -3.4411 3.3186 4.8108 -1.8082 -3.0025 0.5651 -3.4411 3.3186 -31.3580 12.7467 -16.0549 17.8193 31.2530 19.1840 12.8409 -4.2941 -7.5987 16.6453 -1730.0641 -680.9536 -231.5858 8.5160 -79.1887 -12.3554 -15.9406 -28.4813 15.1109 -423.6778 -336.3044 -152.0666 44.9223 20.9079 -3.4477 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF54 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5491282 RMSD=9.478e-10 PG=C01 [X(B1F3H12O6)] 0 -0.3036404265 0.8655656797 0.1584461969 0 -1.424144318 0.6853714696 0.9652434652 0 -0.1619030239 2.1877280722 -0.2738840785 0 0.8563319381 0.4414690946 0.8211456352 0 -0.5053690008 0.0195471172 -1.0896578148 0 -0.5422525072 -0.988337958 -0.9354995738 0 0.1385242884 0.2314041302 -1.8381461077 0 3.0565905422 2.4017390444 -0.8243051003 0 -1.7926916194 -3.7080273737 2.0967857296 0 -1.0317589055 -0.3015500293 2.5418561583 0 1.2510753283 0.5973779178 -2.9017168214 0 1.7819662446 1.3172145479 -2.4826243386 0 -0.5911404939 -2.5137316508 -0.749766117 0 -0.8081826834 -2.8279613533 0.1671321001 0 0.9744841104 0.9214652184 -3.7644206481 0 0.1935519978 -3.0001904332 -1.0206824774 0 -1.0077079099 -3.2642648858 1.7639594146 0 -0.8537587516 -2.4768555345 2.3397237878 0 2.3264405476 2.5742027609 -1.4270600157 0 1.5386610913 2.6732778484 -0.8657408475 0 -0.5225316111 -0.9436150093 3.0621571539 0 0.3899238359 -0.6887308673 2.8786756231 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3036,.8656,.1584;-1.4241,.6854,.9652;-.1619,2.1877,-.2739;.8563,.4415,.8211;-.5054,.0195,-1.0897;-.5423,-.9883,-.9355;.1385,.2314,-1.8381;3.0566,2.4017,-.8243;-1.7927,-3.708,2.0968;-1.0318,-.3015,2.5419;1.2511,.5974,-2.9017;1.782,1.3172,-2.4826;-.5911,-2.5137,-.7498;-.8082,-2.828,.1671;.9745,.9215,-3.7644;.1936,-3.0002,-1.0207;-1.0077,-3.2643,1.764;-.8538,-2.4769,2.3397;2.3264,2.5742,-1.4271;1.5387,2.6733,-.8657;-.5225,-.9436,3.0622;.3899,-.6887,2.8787; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #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 6Agua-BF3 CONF54 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 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 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 558 A 498 A 498 712 558 46 46 667.7607506360 22 22 22 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) -0.0206503745 0.000000 1.392451 0.000000 1.398253 2.320725 0.000000 1.401629 2.298004 2.298981 0.000000 1.521251 2.347358 2.341893 2.383992 0.000000 2.165782 2.681764 3.266465 2.661990 1.020273 0.000000 2.141040 3.241452 2.522771 2.762464 1.009810 1.663129 0.000000 3.823190 5.121073 3.272226 3.375101 4.293344 4.945367 3.775359 0.000000 5.185768 4.551721 6.560448 5.085558 5.070053 4.260876 5.893420 8.329319 0.000000 2.751901 1.900970 3.857661 2.660415 3.683488 3.578170 4.564868 5.945874 3.518692 0.000000 3.442915 4.702970 3.381010 3.746977 2.588927 3.097827 1.582052 3.291085 7.265402 5.970920 0.000000 3.395437 4.750386 3.068380 3.540992 2.975937 3.620934 2.072496 2.356031 7.681291 5.981877 0.987749 0.000000 3.511005 3.724166 4.744938 3.646389 2.557418 1.537437 3.041834 6.121548 3.312541 3.990322 4.207571 4.828103 0.000000 3.727839 3.655119 5.076348 3.726596 3.127223 2.161187 3.778507 6.577932 2.338234 3.474486 5.038981 5.559907 0.993252 0.000000 4.126210 5.308378 3.883123 4.612133 3.187127 3.735055 2.210327 3.894953 7.965124 6.729777 0.962181 1.565774 4.831139 5.717797 0.000000 4.072053 4.488230 5.253433 3.959372 3.100333 2.143878 3.333838 6.116894 3.763616 4.634191 4.195133 4.827040 0.962175 1.563342 4.849468 0.000000 4.486523 4.051048 5.881532 4.253940 4.379372 3.561400 5.148661 7.437825 0.961196 3.063231 6.463971 6.841470 2.656246 1.667342 7.211963 3.044173 0.000000 4.028943 3.494884 5.391470 3.707709 4.256062 3.611068 5.076799 7.007324 1.567290 2.191916 6.430703 6.678103 3.100851 2.201251 7.221609 3.558521 0.987531 0.000000 3.514342 4.832979 2.769663 3.429898 3.828740 4.600296 3.231822 0.962381 8.297660 5.941360 2.690513 1.729360 5.904073 6.445982 3.165846 5.982325 7.442235 7.058011 0.000000 2.776843 4.010298 1.864932 2.879606 3.357154 4.212184 2.978037 1.542582 7.784313 5.202728 2.921860 2.124245 5.608438 6.069443 3.433582 5.832801 6.975223 6.520932 0.972364 0.000000 3.428204 2.804202 4.589611 2.973526 4.262106 3.997956 5.082385 6.253487 3.191743 0.970707 6.410003 6.416125 4.123194 3.466054 7.233377 4.627295 2.702985 1.726977 6.375324 5.723531 0.000000 3.208819 2.973251 4.303157 2.393391 4.129271 3.937848 4.812303 5.511278 3.806746 1.511469 5.984028 5.891107 4.178361 3.655713 6.860406 4.537224 3.135178 2.243793 5.739006 5.161720 0.964990 0.000000 BF3H12O6 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 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3976,-.6872,.5076;-.6505,-1.2112,1.2597;1.6365,-1.2276,.8657;.1629,-.8696,-.8622;.4695,.802,.8097;-.3424,1.3482,.5207;1.3173,1.2462,.4877;3.3819,-.8518,-1.8765;-4.545,.8173,.0614;-2.126,-1.7352,.1817;2.6453,1.8408,-.1334;3.1086,1.0688,-.5395;-1.54,2.2108,.0903;-2.3917,1.721,-.0556;3.2771,2.2677,.4534;-1.41,2.7598,-.6892;-3.7269,.8006,-.4429;-3.4581,-.1458,-.5281;3.5741,-.5352,-.9882;2.9988,-1.0477,-.3952;-2.6848,-1.6877,-.6106;-2.0376,-1.6884,-1.3264; 1.2281689 0.5305235 0.4370857 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= 498 RedAO= T EigKep= 4.84D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 552 552 552 552 552 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.553958628742 -783.591303881674 -0.037345252932 -783.591505907005 -0.000202025331 -783.591778307305 -0.000272400300 -783.591794286480 -0.000015979175 -783.591795317117 -0.000001030637 -783.591795382035 -0.000000064918 -783.591795393509 -0.000000011474 -783.591795393569 -0.000000000060 -783.591795393660 -0.000000000090 -783.591795394 10 7.810578576160e+02 -3.195174039572e+03 9.627842863014e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 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. PT1346S Fri Sep 30 01:56:33 2022 -24.65358 -24.65094 -24.64519 -19.17692 -19.15573 -19.15011 -19.14876 -19.13679 -19.13580 -6.86399 -1.20769 -1.16760 -1.15954 -1.07724 -1.04772 -1.03948 -1.03219 -1.02825 -1.01521 -0.60181 -0.59807 -0.57086 -0.56212 -0.55795 -0.54876 -0.54188 -0.53368 -0.50664 -0.50368 -0.45859 -0.44362 -0.43824 -0.43206 -0.41540 -0.41030 -0.40303 -0.40269 -0.39333 -0.38179 -0.37787 -0.37092 -0.35574 -0.34641 -0.34437 -0.33782 -0.32907 -0.01780 0.00148 0.01612 0.03324 0.04647 0.04753 0.07647 0.08737 0.09912 0.10849 0.11411 0.12544 0.12887 0.14040 0.14579 0.14878 0.15735 0.16095 0.16543 0.17347 0.17455 0.18010 0.18893 0.19013 0.19652 0.20301 0.21367 0.21549 0.22849 0.23998 0.24392 0.24904 0.25467 0.25897 0.26496 0.27584 0.27810 0.28386 0.28588 0.29607 0.29984 0.31255 0.31918 0.32409 0.34323 0.35145 0.35524 0.36586 0.37366 0.38255 0.39332 0.40747 0.41181 0.43563 0.44536 0.45261 0.45835 0.46505 0.47447 0.48265 0.49292 0.50244 0.50572 0.52714 0.53589 0.54468 0.54877 0.55380 0.57512 0.58312 0.59206 0.60636 0.61726 0.62309 0.62734 0.65028 0.66541 0.67052 0.67667 0.68586 0.69939 0.70847 0.74359 0.75008 0.76501 0.76878 0.77599 0.79793 0.80479 0.80885 0.83303 0.84288 0.84635 0.85368 0.86083 0.87901 0.89468 0.90368 0.91170 0.92906 0.94385 0.94612 0.95779 0.96634 0.97139 0.97746 1.00311 1.00837 1.02323 1.02894 1.03246 1.04123 1.04852 1.05816 1.06424 1.07348 1.08885 1.10336 1.11073 1.11832 1.13341 1.13692 1.14864 1.15602 1.16327 1.17114 1.18362 1.18553 1.19699 1.20685 1.22331 1.23842 1.24960 1.25982 1.26086 1.28747 1.29642 1.30056 1.30941 1.31849 1.32994 1.34119 1.34711 1.35402 1.37202 1.37938 1.38679 1.39559 1.40538 1.42666 1.43324 1.44346 1.45411 1.45594 1.47865 1.48416 1.50345 1.50706 1.51572 1.52125 1.53999 1.55491 1.56688 1.58046 1.59304 1.61245 1.62881 1.63618 1.64155 1.65333 1.67251 1.68011 1.69003 1.70735 1.72618 1.73912 1.76275 1.78400 1.80567 1.82006 1.84011 1.86930 1.89381 1.94186 1.97460 2.01307 2.03116 2.09828 2.12413 2.16002 2.17487 2.18333 2.22155 2.22822 2.24670 2.26758 2.28497 2.31012 2.37756 2.51457 2.56481 2.58829 2.62875 2.66309 2.68451 2.71089 2.72465 2.74457 2.75940 2.76453 2.78719 2.80700 2.81816 2.82652 2.84330 2.90415 2.97513 3.01709 3.07734 3.11534 3.12927 3.15418 3.16551 3.19157 3.21985 3.22463 3.24650 3.27206 3.29371 3.30805 3.31954 3.34480 3.35647 3.36666 3.38181 3.38717 3.40471 3.41471 3.42051 3.44660 3.45602 3.46430 3.47451 3.49537 3.51090 3.53951 3.56561 3.61565 3.62767 3.64693 3.70394 3.74923 3.75975 3.78297 3.80949 3.83635 3.97414 3.99156 3.99904 4.00884 4.02608 4.05546 4.12577 4.15122 4.16063 4.16393 4.17084 4.20788 4.23195 4.27641 4.28618 4.30443 4.31257 4.33576 4.40247 4.59994 4.60678 4.60869 4.62500 4.63249 4.64693 4.65353 4.67426 4.71361 4.72099 4.73445 4.74031 4.75294 4.76324 4.78454 4.80927 4.81437 4.83234 4.83751 4.84969 4.88940 4.91428 4.94703 4.95571 4.96779 4.97208 4.99728 5.03544 5.06283 5.06471 5.07192 5.09486 5.09656 5.11610 5.12352 5.14455 5.15098 5.16771 5.18330 5.18668 5.21094 5.22859 5.25129 5.25433 5.26176 5.27204 5.27557 5.29945 5.36676 5.37271 5.38339 5.40445 5.41158 5.42550 5.44004 5.44689 5.45636 5.48794 5.49014 5.51301 5.53111 5.56208 5.57594 5.58853 5.59411 5.59970 5.61194 5.65078 5.67993 5.69608 5.72137 5.72814 5.75171 5.77188 5.78789 5.79698 5.83495 5.87462 5.92642 6.09158 6.42251 6.47247 6.49625 6.52331 6.54476 6.56405 6.64616 6.64785 6.65115 6.66813 6.68980 6.72284 6.73334 6.75168 6.77762 6.78810 6.86726 6.90567 6.91924 6.93256 6.93628 6.95254 6.95376 6.97440 7.00101 7.01650 7.02799 7.03335 7.05393 7.07283 7.09057 7.14163 7.18052 7.24172 7.33793 7.36516 7.43281 7.44257 7.47480 7.64070 8.02478 8.05320 14.35270 14.36024 14.36630 14.37578 14.38094 14.38483 14.39312 14.40229 14.41205 14.42032 14.43034 14.43210 14.44327 14.44902 14.45572 14.46396 14.47740 14.57984 14.64279 14.64844 14.65367 14.65727 14.66294 14.79004 14.95279 15.02565 15.03390 15.04819 15.06154 15.09474 16.01684 19.32807 19.35303 19.35729 19.37259 19.37757 19.40369 19.40993 19.43396 19.45623 19.47142 19.48210 19.54482 19.59320 19.60413 19.61881 49.98184 49.99233 49.99823 50.01511 50.02418 50.09009 66.98786 67.06989 67.07143 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 1.097819 -0.396853 -0.378766 -0.360829 -1.121593 0.647333 0.573318 0.233175 0.237250 0.305977 -0.699456 0.450482 -0.709616 0.481441 0.242028 0.228210 -0.707281 0.461709 -0.579431 0.323348 -0.589166 0.260903 -0.00000 0.5576 2.8277 -1.6524 3.3222 -51.8339 -58.6073 -59.8274 0.6587 -3.2862 3.1616 4.9223 -1.8511 -3.0712 0.6587 -3.2862 3.1616 -29.3006 13.1943 -15.4482 16.6629 30.2817 17.7586 12.4256 -4.1653 -7.2261 15.8496 -1711.2477 -677.2606 -230.3122 8.5177 -77.0645 -10.0023 -15.9773 -27.6843 14.5236 -420.1758 -334.2575 -150.8228 43.6019 21.0019 -3.6128 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF54 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5917954 RMSD=2.448e-09 Dipole=0.7190653,-0.7588871,-0.7845159 Quadrupole=0.2822371,-1.236217,0.9539799,4.2494845,-1.033554,-1.2646055 PG=C01 [X(B1F3H12O6)] 0 -0.3036404265 0.8655656797 0.1584461969 0 -1.424144318 0.6853714696 0.9652434652 0 -0.1619030239 2.1877280722 -0.2738840785 0 0.8563319381 0.4414690946 0.8211456352 0 -0.5053690008 0.0195471172 -1.0896578148 0 -0.5422525072 -0.988337958 -0.9354995738 0 0.1385242884 0.2314041302 -1.8381461077 0 3.0565905422 2.4017390444 -0.8243051003 0 -1.7926916194 -3.7080273737 2.0967857296 0 -1.0317589055 -0.3015500293 2.5418561583 0 1.2510753283 0.5973779178 -2.9017168214 0 1.7819662446 1.3172145479 -2.4826243386 0 -0.5911404939 -2.5137316508 -0.749766117 0 -0.8081826834 -2.8279613533 0.1671321001 0 0.9744841104 0.9214652184 -3.7644206481 0 0.1935519978 -3.0001904332 -1.0206824774 0 -1.0077079099 -3.2642648858 1.7639594146 0 -0.8537587516 -2.4768555345 2.3397237878 0 2.3264405476 2.5742027609 -1.4270600157 0 1.5386610913 2.6732778484 -0.8657408475 0 -0.5225316111 -0.9436150093 3.0621571539 0 0.3899238359 -0.6887308673 2.8786756231