Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF52 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0899,1.8528,1.6367;.8179,1.1471,1.7405;.3689,2.5095,.8901;1.3141,-.7848,2.0572;2.4936,-.6485,-.7771;1.9492,-1.4642,-.9512;-1.8547,.6463,.7245;-.7723,1.3559,1.3026;3.3986,-.8612,-1.0151;-2.7529,.8745,.9699;1.8294,-.0148,1.7982;2.1591,-.2228,.8971;.8363,1.3087,-2.0141;1.506,.6846,-1.6896;.0001,.8287,-1.9349;.6922,3.2867,-.3256;.76,2.6083,-1.0569;1.4961,3.8087,-.3367;.8952,-2.7104,-1.0902;.3934,-2.6364,-1.9063;.2464,-2.4877,-.4025;-1.7736,-.6443,.0301;-.7894,-1.4351,.6912;-2.9934,-1.2766,.0368;-1.3239,-.4541,-1.297; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071800/Gau-8401.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071800/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF52/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF52 gas 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 5 6 7 7 7 11 13 13 13 16 16 19 19 21 22 22 22 2 3 8 11 16 11 6 9 12 14 19 8 10 22 12 14 15 17 17 18 20 21 23 23 24 25 1.0192 1.0327 1.0497 1.5415 1.4786 0.962 0.996 0.9596 1.7596 1.8934 1.6382 1.4176 0.9587 1.4678 0.9819 0.9713 0.9674 1.6158 0.9998 0.9586 0.9609 0.9713 1.8376 1.4252 1.3739 1.4141 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 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 2 2 3 6 6 6 9 9 12 8 8 10 2 2 4 14 14 15 3 3 17 6 6 20 19 7 7 7 23 23 24 21 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 21 22 22 22 22 22 22 23 3 8 8 9 12 14 12 14 14 10 22 22 4 12 12 15 17 17 17 18 18 20 21 21 23 23 24 25 24 25 25 22 108.7238 106.9384 107.0198 106.8966 105.0983 101.9629 117.9624 121.8998 100.8948 119.4662 126.2216 112.4675 105.1816 110.2222 104.9155 104.4623 110.5714 108.0481 105.0431 118.6267 107.7068 110.4559 101.2591 103.5839 158.3139 107.8536 110.6893 110.0775 110.8272 106.8758 110.4148 115.5309 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 5 1 5 5 13 1 1 5 1 5 5 13 2 3 6 8 12 14 17 2 3 6 8 12 14 17 11 16 19 7 11 13 16 11 16 19 7 11 13 16 13 5 4 4 3 1 2 13 5 4 4 3 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 176.4624 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 174.4243 173.1317 177.8384 176.6722 170.0465 169.2902 184.9809 172.9271 175.3032 186.1785 171.4195 188.8877 181.6023 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 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 14 14 6 6 9 9 12 12 9 9 12 12 14 14 8 8 8 10 10 10 14 14 15 15 6 20 19 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 19 19 21 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 19 19 22 22 22 22 22 22 16 16 16 16 21 21 23 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 2 4 15 17 15 17 15 17 20 21 20 21 20 21 23 24 25 23 24 25 3 18 3 18 23 23 22 21 21 21 144.7794 -20.4746 -100.6055 94.1406 -147.0836 -35.7292 -33.4316 77.9228 57.2307 -62.1068 -55.4324 -174.7698 -101.5194 8.5585 139.5524 -110.3697 3.1513 113.2292 25.0346 136.9655 144.5544 -103.5146 -81.8444 30.0866 -101.0457 150.9403 132.7992 24.7852 29.5005 -78.5135 36.1691 157.5638 -80.0909 -128.143 -6.7483 115.5969 -57.397 67.7641 54.1143 179.2753 32.6868 -81.8138 65.1118 -142.8076 95.8834 -24.4743 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|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 337 A 326 A 508 337 817.8905331926 25 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= 326 RedAO= T EigKep= 1.51D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 39 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00063 0.00186 0.00296 0.00453 0.00513 0.00707 0.00747 0.00904 0.01261 0.01393 0.01687 0.01787 0.01913 0.02094 0.02494 0.02793 0.02907 0.03257 0.03567 0.03968 0.04087 0.04390 0.04643 0.05087 0.05343 0.05821 0.06037 0.06281 0.06514 0.07261 0.07651 0.08151 0.08455 0.09002 0.09369 0.09527 0.10324 0.10570 0.10822 0.11565 0.11857 0.12674 0.13329 0.14025 0.15399 0.17513 0.18426 0.19959 0.21458 0.34018 0.37580 0.38150 0.39453 0.41903 0.42142 0.46268 0.47607 0.49429 0.50874 0.51276 0.52320 0.53833 0.55432 0.55615 0.55753 0.56087 0.56495 0.79312 -1.29266124e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 1.94181 1.92772 1.96598 2.89510 2.88768 1.83798 1.87683 1.81838 3.47982 3.56840 3.19858 2.77093 1.81552 2.76438 1.85012 1.84072 1.83680 3.11638 1.88474 1.81501 1.82035 1.84128 3.45604 2.76016 2.60394 2.68284 1.89862 1.81608 1.90475 1.86987 1.79593 1.76502 2.12946 2.19376 1.64707 2.10771 2.17344 1.94633 1.78206 2.00178 1.81660 1.82571 2.00873 1.88670 1.85302 2.23864 1.90677 2.01867 1.81752 1.82358 2.82058 1.90592 1.94507 1.91211 1.90657 1.83924 1.95157 1.91681 3.09218 3.01558 2.94579 2.98525 3.09130 2.95707 2.91088 3.35429 3.02181 3.03106 3.18993 2.82826 3.34867 3.25665 2.21657 -0.50330 -2.08028 1.48303 -2.18100 -0.27222 -0.19708 1.71170 0.80716 -1.46861 -1.11071 2.89670 -1.94626 -0.11193 2.26626 -2.18259 -0.17318 1.66115 0.47668 2.44489 2.58994 -1.72504 -1.32380 0.64441 -1.75431 2.58364 2.26540 0.32017 0.60334 -1.34190 0.88508 2.99298 -1.12110 -1.90430 0.20360 2.37271 -1.05954 1.39165 0.91360 -2.91839 0.31426 -1.81078 1.45031 -2.59217 1.55977 -0.53953 0.00001 0.00000 0.00002 -0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00004 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -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 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00003 -0.00003 -0.00006 0.00013 0.00001 0.00000 0.00000 0.00003 -0.00008 0.00001 0.00013 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00000 0.00000 -0.00010 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00004 0.00011 -0.00000 -0.00001 -0.00001 -0.00000 -0.00003 0.00003 0.00000 -0.00005 -0.00001 -0.00002 0.00006 0.00003 0.00005 -0.00000 0.00000 0.00015 0.00004 0.00005 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00006 0.00005 -0.00007 0.00000 -0.00009 0.00010 -0.00009 -0.00002 -0.00004 0.00004 -0.00001 -0.00001 -0.00003 -0.00007 0.00010 -0.00012 -0.00005 -0.00014 -0.00008 0.00006 0.00004 0.00009 0.00007 -0.00010 -0.00015 -0.00009 -0.00013 -0.00011 -0.00013 -0.00002 -0.00003 -0.00001 -0.00002 -0.00005 -0.00001 0.00006 0.00010 -0.00000 0.00004 0.00028 0.00014 0.00032 0.00018 0.00033 0.00019 0.00012 0.00011 0.00012 0.00014 0.00013 0.00014 -0.00006 0.00001 -0.00004 0.00003 -0.00063 -0.00084 0.00053 -0.00011 -0.00010 -0.00011 0.00002 0.00002 0.00003 0.00002 -0.00003 0.00002 0.00002 0.00000 -0.00010 0.00004 -0.00004 0.00005 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00007 -0.00001 0.00006 -0.00002 -0.00002 -0.00007 -0.00006 0.00001 0.00004 0.00000 0.00000 0.00001 -0.00005 0.00003 0.00003 -0.00003 -0.00006 0.00006 -0.00004 -0.00001 -0.00005 -0.00001 0.00003 -0.00001 0.00001 -0.00005 0.00001 -0.00001 -0.00008 0.00004 -0.00004 0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00005 0.00005 -0.00001 0.00007 -0.00001 0.00001 0.00001 -0.00010 -0.00000 0.00000 0.00003 0.00011 0.00013 0.00002 0.00007 -0.00004 0.00017 0.00011 0.00006 -0.00001 -0.00014 -0.00021 -0.00004 -0.00011 -0.00004 -0.00012 -0.00010 -0.00017 -0.00005 -0.00012 0.00011 0.00008 0.00011 0.00009 0.00008 0.00005 -0.00002 0.00001 -0.00010 -0.00007 -0.00004 -0.00001 -0.00004 -0.00007 -0.00007 -0.00013 -0.00016 -0.00016 0.00004 0.00010 -0.00001 0.00005 -0.00003 0.00002 0.00015 0.00001 0.00005 0.00004 0.00004 -0.00001 -0.00001 -0.00004 0.00010 0.00003 0.00003 0.00001 -0.00008 -0.00004 -0.00004 0.00018 -0.00000 0.00003 0.00001 0.00001 0.00001 -0.00006 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00009 -0.00003 -0.00003 -0.00007 -0.00004 -0.00001 -0.00001 0.00011 -0.00000 -0.00000 -0.00007 0.00003 -0.00000 -0.00000 -0.00006 0.00000 -0.00005 -0.00002 0.00001 0.00002 0.00008 -0.00001 0.00002 0.00010 0.00006 0.00004 -0.00007 0.00005 -0.00004 -0.00000 -0.00004 -0.00000 0.00004 0.00007 0.00004 -0.00004 0.00005 -0.00005 0.00010 -0.00002 -0.00004 -0.00003 0.00005 -0.00012 -0.00002 -0.00003 -0.00003 0.00020 0.00002 -0.00003 -0.00007 -0.00012 0.00023 0.00015 0.00015 0.00007 -0.00024 -0.00036 -0.00013 -0.00024 -0.00016 -0.00025 -0.00012 -0.00020 -0.00005 -0.00014 0.00006 0.00007 0.00018 0.00019 0.00007 0.00009 0.00026 0.00015 0.00023 0.00012 0.00029 0.00018 0.00008 0.00003 0.00005 0.00001 -0.00004 -0.00002 -0.00002 0.00011 -0.00006 0.00007 -0.00066 -0.00082 0.00068 -0.00010 -0.00005 -0.00008 1.94185 1.92771 1.96598 2.89506 2.88778 1.83801 1.87686 1.81839 3.47974 3.56836 3.19854 2.77111 1.81552 2.76441 1.85014 1.84073 1.83682 3.11633 1.88475 1.81501 1.82036 1.84129 3.45601 2.76014 2.60403 2.68281 1.89859 1.81601 1.90470 1.86986 1.79592 1.76513 2.12946 2.19376 1.64700 2.10774 2.17343 1.94633 1.78200 2.00178 1.81655 1.82568 2.00874 1.88672 1.85310 2.23862 1.90679 2.01878 1.81758 1.82362 2.82051 1.90597 1.94503 1.91211 1.90653 1.83924 1.95161 1.91689 3.09222 3.01554 2.94584 2.98520 3.09139 2.95705 2.91085 3.35426 3.02186 3.03094 3.18991 2.82823 3.34864 3.25685 2.21659 -0.50333 -2.08036 1.48291 -2.18077 -0.27207 -0.19693 1.71177 0.80692 -1.46897 -1.11084 2.89646 -1.94642 -0.11217 2.26615 -2.18279 -0.17323 1.66101 0.47673 2.44496 2.59011 -1.72484 -1.32373 0.64450 -1.75405 2.58379 2.26563 0.32028 0.60363 -1.34172 0.88515 2.99301 -1.12105 -1.90429 0.20356 2.37269 -1.05956 1.39176 0.91355 -2.91831 0.31359 -1.81160 1.45100 -2.59227 1.55971 -0.53961 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.000564 0.000120 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.022673e-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 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 5 6 7 7 7 11 13 13 13 16 16 19 19 21 22 22 22 2 3 8 11 16 11 6 9 12 14 19 8 10 22 12 14 15 17 17 18 20 21 23 23 24 25 1.0276 1.0201 1.0404 1.532 1.5281 0.9726 0.9932 0.9622 1.8414 1.8883 1.6926 1.4663 0.9607 1.4628 0.979 0.9741 0.972 1.6491 0.9974 0.9605 0.9633 0.9744 1.8289 1.4606 1.3779 1.4197 -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|-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 A25 A26 A27 A28 A29 A30 A31 A32 2 2 3 6 6 6 9 9 12 8 8 10 2 2 4 14 14 15 3 3 17 6 6 20 19 7 7 7 23 23 24 21 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 21 22 22 22 22 22 22 23 3 8 8 9 12 14 12 14 14 10 22 22 4 12 12 15 17 17 17 18 18 20 21 21 23 23 24 25 24 25 25 22 108.7828 104.0539 109.1339 107.1357 102.8991 101.1284 122.0089 125.6932 94.37 120.7629 124.5289 111.5165 102.1045 114.6935 104.0834 104.6052 115.0919 108.1 106.17 128.2643 109.2501 115.6615 104.1364 104.4834 161.6074 109.201 111.4445 109.5559 109.2382 105.3808 111.8168 109.8252 -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|-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 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 5 1 5 5 13 1 1 5 1 5 5 2 3 6 8 12 14 17 2 3 6 8 12 14 11 16 19 7 11 13 16 11 16 19 7 11 13 13 5 4 4 3 1 2 13 5 4 4 3 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.1686 -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 = 0.0 172.7801 168.7814 171.042 177.1182 169.4277 166.7813 192.1869 173.1369 173.6669 182.7694 162.0475 191.8649 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 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 14 14 6 6 9 9 12 12 9 9 12 12 14 14 8 8 8 10 10 10 14 14 15 15 6 20 19 7 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 19 19 21 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 19 19 22 22 22 22 22 22 16 16 16 16 21 21 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 2 4 15 17 15 17 15 17 20 21 20 21 20 21 23 24 25 23 24 25 3 18 3 18 23 23 22 21 21 127.0002 -28.8368 -119.1913 84.9716 -124.9621 -15.5972 -11.2917 98.0733 46.2469 -84.1453 -63.6389 165.9689 -111.5126 -6.413 129.8474 -125.0531 -9.9225 95.177 27.3115 140.0819 148.3924 -98.8372 -75.8484 36.922 -100.5147 148.0314 129.798 18.3442 34.5687 -76.8852 50.7112 171.4849 -64.2343 -109.1083 11.6654 135.9462 -60.7073 79.7358 52.3457 -167.2112 18.0055 -103.7498 83.0968 -148.5204 89.368 -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|-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) -0.0261037513 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0899,1.8528,1.6367;.8179,1.1471,1.7405;.3689,2.5095,.8901;1.3141,-.7848,2.0572;2.4936,-.6485,-.7771;1.9492,-1.4641,-.9512;-1.8547,.6463,.7245;-.7723,1.3559,1.3026;3.3986,-.8612,-1.0151;-2.7529,.8745,.9699;1.8294,-.0148,1.7982;2.1591,-.2228,.8971;.8363,1.3087,-2.0141;1.506,.6846,-1.6895;.0001,.8287,-1.9349;.6922,3.2867,-.3256;.76,2.6083,-1.0569;1.4961,3.8087,-.3367;.8952,-2.7104,-1.0902;.3934,-2.6364,-1.9063;.2464,-2.4877,-.4025;-1.7736,-.6444,.0301;-.7894,-1.4351,.6912;-2.9934,-1.2766,.0368;-1.3239,-.4541,-1.297; 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0.7313482 0.6121007 0.4731362 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.49D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 336 336 336 337 MxSgAt= 25 MxSgA2= 25. 1 -1.76433545e+00 9.09275352e-01 2.68080720e-01 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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.001029999 0.001698389 0.001056959 -0.000964704 0.001545389 -0.000077409 -0.000676142 -0.001908066 0.002457936 -0.001797038 -0.003203269 0.000914904 -0.001096721 0.003431290 0.000559017 0.000075655 -0.002044326 -0.000583292 -0.000418860 0.003286599 0.000840435 -0.000369449 -0.000559326 -0.000743751 0.003018113 -0.000648998 -0.000898502 -0.001911020 -0.000544934 -0.000010420 0.000923482 0.001523528 0.000922090 0.000714851 -0.000696796 -0.001398969 0.000347373 0.002410791 -0.000866688 0.002181540 -0.002493928 0.000831666 -0.004445579 -0.003398903 -0.000059632 -0.000974107 0.001225436 0.000152165 0.000871142 0.000030586 -0.000974893 0.002083794 0.002898753 -0.000834769 0.002231609 -0.000209195 0.000185610 -0.002000011 -0.000661992 -0.003133165 -0.003559869 0.001310294 0.002786847 -0.002536802 0.002250101 0.001339341 0.008170723 -0.004577384 0.003523889 -0.006447303 -0.003000043 0.000660487 0.005549325 0.002336003 -0.006649858 0.008170723 0.002417402 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.032232442144 -860.032232779002 -0.000000336858 -860.032232776999 0.000000002003 -860.032232784204 -0.000000007205 -860.032232784268 -0.000000000064 -860.032232784299 -0.000000000031 -860.032232784 6 8.574096579738e+02 -3.681209339156e+03 1.143283592093e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT16012.700S Mon Apr 24 23:21:45 2023 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 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.661201 0.450156 0.475654 0.263549 -0.792045 0.440132 -0.891727 0.503837 0.306245 0.330463 -0.586281 0.382928 -0.568409 0.338828 0.278915 -0.698065 0.414092 0.289816 -0.543902 0.264810 0.286854 0.993189 -0.473837 -0.355438 -0.448560 -0.00000 -24.65237 -24.64521 -24.63337 -19.19268 -19.16130 -19.15355 -19.15160 -19.15018 -19.14055 -19.13390 -6.86041 -1.19989 -1.15718 -1.15414 -1.10038 -1.05541 -1.04524 -1.04019 -1.03406 -1.02469 -1.01970 -0.60784 -0.59303 -0.58751 -0.57822 -0.57141 -0.56088 -0.55794 -0.54795 -0.52734 -0.50394 -0.49819 -0.46758 -0.46056 -0.43820 -0.43251 -0.42437 -0.41747 -0.41328 -0.40825 -0.39390 -0.39231 -0.38790 -0.36887 -0.36402 -0.35753 -0.35437 -0.34904 -0.34490 -0.33703 -0.33167 -0.01900 0.00372 0.01447 0.02618 0.04005 0.05952 0.06964 0.08122 0.08749 0.09875 0.11257 0.11594 0.12171 0.13292 0.13596 0.13788 0.14127 0.15186 0.15696 0.16661 0.17271 0.17787 0.18590 0.19664 0.19869 0.20768 0.21499 0.21998 0.22529 0.22842 0.23130 0.23485 0.24324 0.25017 0.25121 0.25732 0.26414 0.26935 0.28169 0.28555 0.29061 0.29438 0.30385 0.30922 0.31608 0.32450 0.33231 0.33889 0.34221 0.35629 0.37209 0.37919 0.39878 0.41646 0.42411 0.43250 0.44089 0.45430 0.46395 0.47874 0.48564 0.50057 0.50542 0.51700 0.52706 0.53499 0.54327 0.55196 0.55768 0.57961 0.58401 0.59450 0.60844 0.61025 0.62920 0.64177 0.64936 0.66503 0.67339 0.76365 0.91817 0.92750 0.93597 0.95371 0.95921 0.96557 0.97346 0.98111 0.98158 0.98544 0.99591 1.01821 1.03275 1.03706 1.05670 1.05954 1.06909 1.07717 1.07904 1.08819 1.10168 1.11716 1.17983 1.19742 1.22758 1.24923 1.25499 1.27192 1.27737 1.29385 1.30934 1.32197 1.34200 1.34611 1.35958 1.37084 1.37940 1.38411 1.39468 1.40019 1.40525 1.41966 1.42780 1.44105 1.45871 1.47047 1.48413 1.49360 1.49856 1.51520 1.52514 1.53695 1.54207 1.56105 1.57673 1.58392 1.60765 1.62264 1.65148 1.66562 1.69451 1.70108 1.73307 1.74062 1.77882 1.78367 1.80441 1.84371 1.88386 1.97275 2.00540 2.01171 2.04163 2.05303 2.07309 2.07628 2.13816 2.14960 2.17611 2.20871 2.23473 2.24835 2.27025 2.29790 2.30056 2.33232 2.36548 2.37418 2.41672 2.42363 2.46216 2.50501 2.53564 2.58644 2.60081 2.64245 2.67396 2.70341 2.71553 2.72986 2.74832 2.78932 2.83232 2.87670 3.04408 3.05722 3.09313 3.10502 3.11219 3.11558 3.12169 3.13525 3.14550 3.15106 3.16072 3.21164 3.22802 3.24628 3.27118 3.28966 3.30572 3.32181 3.34292 3.35752 3.49115 3.57586 3.65049 3.66997 3.67258 3.72057 3.74255 3.78335 3.80044 3.80623 3.81509 3.82749 3.84489 3.85408 3.86798 3.87970 3.88218 3.88767 3.89048 3.90315 3.92641 3.93904 3.94484 3.98487 4.09473 4.22805 4.23801 4.36765 4.64584 4.67836 4.93868 4.95822 4.98281 4.99391 5.00082 5.02390 5.08184 5.24774 5.33223 5.37660 5.39465 5.40901 5.46473 5.54171 5.60478 5.62668 5.63985 5.65350 5.69995 5.72507 5.78869 6.32286 6.34080 6.38307 6.42112 6.44462 6.46046 6.54306 6.61942 6.67610 14.54967 49.84296 49.87237 49.89094 49.89787 49.91762 49.93240 49.93648 66.84362 66.84891 66.85203 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 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.629415 0.424787 0.480920 0.278016 -0.772759 0.413563 -0.839735 0.491025 0.315338 0.320469 -0.585461 0.372796 -0.581471 0.345060 0.276271 -0.706822 0.401885 0.304642 -0.555333 0.265806 0.284657 0.976528 -0.481817 -0.343734 -0.455217 -0.00000 -1.65655700e+00 6.93322478e-01 2.56092360e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2105 1.7622 0.6509 4.6106 -64.8441 -55.5223 -75.7041 -1.1650 0.0512 -3.3268 0.5127 9.8346 -10.3473 -1.1650 0.0512 -3.3268 -81.4003 17.5927 -7.1882 -7.3472 5.9353 -6.3355 16.2258 3.1039 3.8013 -16.6987 -1083.1629 -870.0783 -601.2218 71.0226 43.0046 -143.5791 -9.6458 -2.3599 -3.2260 -391.4086 -318.8571 -270.5458 -9.5567 -23.4970 14.9830 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0322328 4.942E-9 1.085E-5 2.9406566,0.8142438,-3.7549005,-1.2638156,-5.8995283,3.8932438 C01 [X(B1F3H14O7)] 1.5854373 0.8796838 -0.0548201 0.000008849 0.000030002 0.000016073 0.000000706 -0.000017686 -0.000000269 -0.000002978 0.000002101 -0.000001084 -0.000015119 -0.000008359 -0.000007377 -0.000002771 0.000010481 -0.000000530 -0.000004696 -0.000014951 0.000002161 -0.000014003 0.000004771 0.000000158 0.000000010 -0.000009456 -0.000007605 0.000003992 0.000000896 0.000001919 -0.000002254 -0.000003222 -0.000003089 0.000019698 0.000018923 0.000012849 0.000002298 -0.000006239 -0.000007631 -0.000004418 0.000005892 -0.000010378 0.000004683 -0.000000490 0.000007724 -0.000003586 -0.000004206 0.000005320 -0.000006556 -0.000004648 -0.000004452 0.000008112 -0.000001922 -0.000001203 0.000001901 0.000002044 0.000003648 0.000013074 0.000008414 -0.000000151 -0.000000774 -0.000000688 -0.000000994 -0.000013803 -0.000012308 -0.000003109 0.000042997 0.000021140 -0.000013739 -0.000004718 -0.000002134 -0.000000912 -0.000031707 -0.000020832 0.000004478 0.000001063 0.000002477 0.000008192 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.065,1.9606,1.6242;.7608,1.2071,1.6882;.3408,2.5999,.8787;.8316,-.77,1.625;2.6379,-.7413,-.8014;2.0686,-1.5286,-1.0072;-1.9038,.5981,.9097;-.8112,1.4724,1.348;3.5477,-.9926,-.9886;-2.7531,.6102,1.3586;1.5431,-.1101,1.6898;2.0852,-.2648,.8893;.9819,1.2546,-1.9543;1.6768,.6382,-1.6611;.1517,.7643,-1.8314;.7058,3.353,-.3999;.8814,2.6567,-1.0919;1.3331,4.0722,-.5081;.8376,-2.6806,-1.1576;.3358,-2.6499,-1.9793;.1939,-2.4323,-.4696;-1.7233,-.6302,.136;-.7165,-1.4644,.787;-2.9011,-1.3378,.0321;-1.1835,-.3141,-1.1385; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF52 gas EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.065,1.9606,1.6242;.7608,1.2071,1.6882;.3408,2.5999,.8787;.8316,-.77,1.625;2.6379,-.7413,-.8014;2.0686,-1.5286,-1.0072;-1.9038,.5981,.9097;-.8112,1.4724,1.348;3.5477,-.9926,-.9886;-2.7531,.6102,1.3586;1.5431,-.1101,1.6898;2.0852,-.2648,.8893;.9819,1.2546,-1.9543;1.6768,.6382,-1.6611;.1517,.7643,-1.8314;.7058,3.353,-.3999;.8814,2.6567,-1.0919;1.3331,4.0722,-.5081;.8376,-2.6806,-1.1576;.3358,-2.6499,-1.9793;.1939,-2.4323,-.4696;-1.7233,-.6302,.136;-.7165,-1.4644,.787;-2.9011,-1.3378,.0321;-1.1835,-.3141,-1.1385; Optimization 7H2O-BF3/ CONF52 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 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF52/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 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 5 6 7 7 7 11 13 13 13 16 16 19 19 21 22 22 22 2 3 8 11 16 11 6 9 12 14 19 8 10 22 12 14 15 17 17 18 20 21 23 23 24 25 1.0276 1.0201 1.0404 1.532 1.5281 0.9726 0.9932 0.9622 1.8414 1.8883 1.6926 1.4663 0.9607 1.4628 0.979 0.9741 0.972 1.6491 0.9974 0.9605 0.9633 0.9744 1.8289 1.4606 1.3779 1.4197 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 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 2 2 3 6 6 6 9 9 12 8 8 10 2 2 4 14 14 15 3 3 17 6 6 20 19 7 7 7 23 23 24 21 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 21 22 22 22 22 22 22 23 3 8 8 9 12 14 12 14 14 10 22 22 4 12 12 15 17 17 17 18 18 20 21 21 23 23 24 25 24 25 25 22 108.7828 104.0539 109.1339 107.1357 102.8991 101.1284 122.0089 125.6932 94.37 120.7629 124.5289 111.5165 102.1045 114.6935 104.0834 104.6052 115.0919 108.1 106.17 128.2643 109.2501 115.6615 104.1364 104.4834 161.6074 109.201 111.4445 109.5559 109.2382 105.3808 111.8168 109.8252 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 5 1 5 5 13 1 1 5 1 5 5 13 2 3 6 8 12 14 17 2 3 6 8 12 14 17 11 16 19 7 11 13 16 11 16 19 7 11 13 16 13 5 4 4 3 1 2 13 5 4 4 3 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.1686 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 172.7801 168.7814 171.042 177.1182 169.4277 166.7813 192.1869 173.1369 173.6669 182.7694 162.0475 191.8649 186.5924 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 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 14 14 6 6 9 9 12 12 9 9 12 12 14 14 8 8 8 10 10 10 14 14 15 15 6 20 19 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 19 19 21 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 11 11 13 13 13 13 13 13 19 19 19 19 19 19 22 22 22 22 22 22 16 16 16 16 21 21 23 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 2 4 15 17 15 17 15 17 20 21 20 21 20 21 23 24 25 23 24 25 3 18 3 18 23 23 22 21 21 21 127.0002 -28.8368 -119.1913 84.9716 -124.9621 -15.5972 -11.2917 98.0733 46.2469 -84.1453 -63.6389 165.9689 -111.5126 -6.413 129.8474 -125.0531 -9.9225 95.177 27.3115 140.0819 148.3924 -98.8372 -75.8484 36.922 -100.5147 148.0314 129.798 18.3442 34.5687 -76.8852 50.7112 171.4849 -64.2343 -109.1083 11.6654 135.9462 -60.7073 79.7358 52.3457 -167.2112 18.0055 -103.7498 83.0968 -148.5204 89.368 -30.913 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|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. 0.00017 0.00059 0.00093 0.00158 0.00211 0.00278 0.00359 0.00451 0.00520 0.00538 0.00622 0.00709 0.00740 0.00956 0.01029 0.01093 0.01230 0.01271 0.01315 0.01549 0.01640 0.01752 0.01870 0.01964 0.02136 0.02226 0.02361 0.02524 0.02680 0.02860 0.03203 0.03379 0.03505 0.03975 0.04281 0.04349 0.04878 0.05463 0.05898 0.06125 0.06270 0.07235 0.07963 0.08486 0.08602 0.09589 0.09970 0.13545 0.14828 0.17448 0.22449 0.24606 0.28165 0.29136 0.33867 0.34317 0.37143 0.39963 0.41229 0.43940 0.46403 0.48715 0.49112 0.49454 0.49612 0.53644 0.53949 0.54400 0.54586 Angle between quadratic step and forces= 79.50 degrees. 1 2 0.00040016 0.00000077 0.00000115 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 1.94181 1.92772 1.96598 2.89510 2.88768 1.83798 1.87683 1.81838 3.47982 3.56840 3.19858 2.77093 1.81552 2.76438 1.85012 1.84072 1.83680 3.11638 1.88474 1.81501 1.82035 1.84128 3.45604 2.76016 2.60394 2.68284 1.89862 1.81608 1.90475 1.86987 1.79593 1.76502 2.12946 2.19376 1.64707 2.10771 2.17344 1.94633 1.78206 2.00178 1.81660 1.82571 2.00873 1.88670 1.85302 2.23864 1.90677 2.01867 1.81752 1.82358 2.82058 1.90592 1.94507 1.91211 1.90657 1.83924 1.95157 1.91681 3.09218 3.01558 2.94579 2.98525 3.09130 2.95707 2.91088 3.35429 3.02181 3.03106 3.18993 2.82826 3.34867 3.25665 2.21657 -0.50330 -2.08028 1.48303 -2.18100 -0.27222 -0.19708 1.71170 0.80716 -1.46861 -1.11071 2.89670 -1.94626 -0.11193 2.26626 -2.18259 -0.17318 1.66115 0.47668 2.44489 2.58994 -1.72504 -1.32380 0.64441 -1.75431 2.58364 2.26540 0.32017 0.60334 -1.34190 0.88508 2.99298 -1.12110 -1.90430 0.20360 2.37271 -1.05954 1.39165 0.91360 -2.91839 0.31426 -1.81078 1.45031 -2.59217 1.55977 -0.53953 0.00001 0.00000 0.00002 -0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00004 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -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 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00004 -0.00004 -0.00020 -0.00008 0.00006 0.00003 0.00001 -0.00028 -0.00010 -0.00013 0.00038 0.00000 -0.00000 0.00003 0.00002 0.00002 -0.00015 0.00003 0.00001 -0.00000 0.00000 0.00049 -0.00001 0.00016 -0.00009 -0.00008 -0.00016 -0.00017 0.00001 0.00007 0.00039 -0.00031 -0.00006 0.00002 0.00012 -0.00004 -0.00008 -0.00016 0.00008 -0.00014 -0.00007 -0.00026 -0.00023 0.00029 -0.00031 0.00003 0.00019 0.00038 0.00010 -0.00092 0.00007 -0.00006 0.00002 -0.00010 0.00003 0.00004 0.00012 -0.00004 -0.00003 0.00026 -0.00002 0.00014 0.00011 0.00011 -0.00009 0.00010 -0.00005 0.00004 -0.00010 0.00008 0.00025 -0.00017 -0.00017 -0.00042 -0.00041 0.00051 0.00030 0.00021 0.00000 -0.00041 -0.00053 -0.00013 -0.00025 -0.00030 -0.00054 -0.00017 -0.00042 0.00011 -0.00013 0.00020 -0.00020 0.00056 0.00017 0.00010 -0.00030 0.00079 0.00032 0.00103 0.00056 0.00093 0.00046 0.00016 0.00004 0.00007 0.00012 0.00001 0.00004 0.00025 0.00023 -0.00010 -0.00012 -0.00272 -0.00316 0.00265 -0.00071 -0.00062 -0.00063 0.00010 0.00004 -0.00004 -0.00020 -0.00008 0.00006 0.00003 0.00001 -0.00028 -0.00010 -0.00013 0.00037 0.00000 -0.00000 0.00003 0.00002 0.00002 -0.00015 0.00003 0.00001 -0.00000 0.00000 0.00049 -0.00001 0.00016 -0.00009 -0.00008 -0.00016 -0.00017 0.00001 0.00007 0.00039 -0.00031 -0.00006 0.00002 0.00012 -0.00004 -0.00008 -0.00016 0.00008 -0.00014 -0.00007 -0.00026 -0.00023 0.00029 -0.00031 0.00003 0.00019 0.00038 0.00010 -0.00092 0.00007 -0.00006 0.00002 -0.00010 0.00003 0.00004 0.00012 -0.00004 -0.00003 0.00026 -0.00002 0.00014 0.00011 0.00011 -0.00009 0.00010 -0.00005 0.00004 -0.00010 0.00008 0.00025 -0.00017 -0.00017 -0.00042 -0.00041 0.00051 0.00030 0.00021 0.00000 -0.00041 -0.00053 -0.00013 -0.00025 -0.00030 -0.00054 -0.00017 -0.00042 0.00011 -0.00013 0.00020 -0.00020 0.00056 0.00017 0.00010 -0.00030 0.00079 0.00032 0.00103 0.00056 0.00093 0.00046 0.00016 0.00004 0.00007 0.00012 0.00001 0.00004 0.00025 0.00023 -0.00010 -0.00012 -0.00272 -0.00316 0.00265 -0.00071 -0.00062 -0.00063 1.94191 1.92776 1.96595 2.89491 2.88760 1.83804 1.87686 1.81839 3.47954 3.56831 3.19845 2.77131 1.81552 2.76438 1.85015 1.84073 1.83682 3.11624 1.88477 1.81501 1.82035 1.84128 3.45653 2.76015 2.60410 2.68275 1.89854 1.81592 1.90457 1.86988 1.79600 1.76541 2.12915 2.19370 1.64709 2.10783 2.17340 1.94625 1.78190 2.00186 1.81646 1.82564 2.00847 1.88647 1.85331 2.23833 1.90680 2.01887 1.81790 1.82368 2.81966 1.90599 1.94501 1.91213 1.90646 1.83927 1.95161 1.91693 3.09214 3.01556 2.94606 2.98522 3.09144 2.95718 2.91100 3.35420 3.02191 3.03101 3.18997 2.82816 3.34875 3.25690 2.21640 -0.50346 -2.08070 1.48262 -2.18049 -0.27192 -0.19687 1.71170 0.80675 -1.46914 -1.11084 2.89646 -1.94656 -0.11247 2.26609 -2.18301 -0.17307 1.66102 0.47687 2.44469 2.59049 -1.72487 -1.32371 0.64411 -1.75353 2.58396 2.26643 0.32073 0.60427 -1.34144 0.88524 2.99302 -1.12103 -1.90417 0.20360 2.37274 -1.05929 1.39188 0.91351 -2.91850 0.31154 -1.81393 1.45297 -2.59288 1.55915 -0.54017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.002365 0.000400 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.593685e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 820.5103969331 25 25 25 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) -0.0265406281 0.000000 1.027561 0.000000 1.020106 1.664787 0.000000 2.836113 1.979394 3.486267 0.000000 4.450059 3.676651 4.388913 3.025078 0.000000 4.807516 4.056997 4.856520 3.005642 0.993177 0.000000 2.498530 2.841957 3.007690 3.140938 5.034744 4.896590 0.000000 1.040354 1.630158 1.678891 2.793580 4.627836 4.779747 1.466315 0.000000 5.260890 4.446451 5.164960 3.775972 0.962246 1.573364 5.987690 5.525971 0.000000 3.136133 3.579382 3.709631 3.850382 5.962789 5.780957 0.960733 2.124662 6.912174 0.000000 2.544940 1.532023 3.073671 0.972618 2.793356 3.092196 3.604320 2.857316 3.459909 4.368709 0.000000 3.094096 2.135143 3.354027 1.538808 1.841440 2.279000 4.081243 3.408457 2.489022 4.939051 0.979041 0.000000 3.760909 3.649487 3.201010 4.114962 2.838139 3.134320 4.118297 3.763998 3.544809 5.033954 3.931481 3.407603 0.000000 3.890922 3.518555 3.476105 3.673659 1.888317 2.296973 4.408052 3.992567 2.571367 5.361269 3.435983 2.736156 0.974066 0.000000 3.657831 3.599293 3.278696 3.842326 3.083724 3.100227 3.430185 3.396648 3.915384 4.317148 3.885846 3.492846 0.971995 1.539823 0.000000 2.538968 2.994662 1.528094 4.595156 4.545083 5.104541 4.014245 2.982105 5.225686 4.751742 4.130508 4.080896 2.626022 3.147039 3.009648 0.000000 2.920313 3.137640 2.044178 4.373362 3.836125 4.351206 4.000125 3.196938 4.520747 4.837600 3.978793 3.729551 1.649120 2.242948 2.158787 0.997359 0.000000 3.257865 3.655128 2.252862 5.314965 4.995855 5.670930 4.955470 3.847334 5.548708 5.671586 4.729329 4.618282 3.186561 3.638712 3.753613 0.960460 1.596512 0.000000 5.465830 4.818576 5.681250 3.375410 2.670010 1.692614 4.747507 5.122902 3.197246 5.482129 3.900366 3.403232 4.017576 3.460057 3.576558 6.082439 5.337818 6.802059 0.000000 5.857905 5.339298 5.977366 4.095258 3.214098 2.281455 4.889984 5.420373 3.747617 5.595671 4.622853 4.120423 3.957706 3.565332 3.422414 6.218311 5.407884 6.953209 0.963290 0.000000 4.867998 4.268788 5.211738 2.749017 2.990445 2.149395 3.935242 4.422744 3.686444 4.613448 3.446123 3.181364 4.051947 3.611997 3.474867 5.808346 5.172748 6.603647 0.974362 1.531924 0.000000 3.482021 3.457681 3.904552 2.960401 4.462195 4.061042 1.462848 2.592617 5.401797 2.023327 3.654333 3.899372 3.903807 4.049563 3.054645 4.696124 4.369829 5.645272 3.526438 3.576842 2.700005 0.000000 3.611361 3.183012 4.200593 1.892342 3.781290 3.313575 2.383009 2.991439 4.643160 2.962828 2.784794 3.049376 4.218097 4.017728 3.546449 5.161347 4.802809 6.044229 2.770556 3.188327 1.828857 1.460612 0.000000 4.712886 4.756942 5.170300 4.097875 5.633066 5.080761 2.347883 3.741154 6.538208 2.361402 4.899619 5.171916 5.073840 5.265807 4.148605 5.932951 5.614809 6.891188 4.146883 4.030529 3.320984 1.377946 2.314831 0.000000 3.790085 3.752897 3.857925 3.450395 3.859996 3.473955 2.354947 3.084226 4.781976 3.090837 3.933845 3.846869 2.795583 3.059649 1.850892 4.190777 3.618168 5.096123 3.112184 2.910615 2.613739 1.419696 2.291050 2.316964 0.000000 BF3H14O7 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 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5661,-1.6537,1.1523;-1.381,-.7443,1.5934;-2.2551,-1.5251,.4111;.1555,.4401,1.9862;-.9927,2.677,.3042;-.0248,2.7782,.1061;.6939,-2.065,.1696;-.6541,-1.919,.7279;-1.3416,3.5581,.4712;1.2019,-2.8672,.3154;-.7984,.5686,2.1262;-1.0135,1.359,1.59;-1.6117,.7803,-1.7144;-1.5318,1.5249,-1.0915;-.719,.3979,-1.755;-3.0973,-1.1916,-.8196;-2.6576,-.4083,-1.2531;-4.0507,-1.0923,-.8787;1.633,2.5764,-.1694;1.8966,2.5035,-1.0931;1.8327,1.7017,.2106;1.5544,-.9488,-.2224;1.6269,.0108,.8764;2.8259,-1.3784,-.5346;.9565,-.2433,-1.2996; 0.7313482 0.6121007 0.4731362 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= 326 RedAO= T EigKep= 1.49D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 336 336 336 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.032232784286 -860.032232784 1 8.574096597777e+02 -3.681209362195e+03 1.143283613328e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.60D+01 1.30D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.45D+00 2.33D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.56D-02 1.73D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.84D-04 1.24D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.98D-07 5.33D-05. 51 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.97D-10 1.85D-06. 3 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.73D-13 7.24D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.58D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 431 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.068 -0.021 77.342 -0.269 -0.287 68.122 92.991 -1.947 89.864 -0.736 -0.433 83.499 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4394.500S Mon Apr 24 23:30:55 2023 -24.65237 -24.64521 -24.63337 -19.19268 -19.16130 -19.15355 -19.15160 -19.15018 -19.14055 -19.13390 -6.86041 -1.19989 -1.15718 -1.15414 -1.10038 -1.05541 -1.04524 -1.04019 -1.03406 -1.02469 -1.01970 -0.60784 -0.59303 -0.58751 -0.57822 -0.57141 -0.56088 -0.55794 -0.54795 -0.52734 -0.50394 -0.49819 -0.46758 -0.46056 -0.43820 -0.43251 -0.42437 -0.41747 -0.41328 -0.40825 -0.39390 -0.39231 -0.38790 -0.36887 -0.36402 -0.35753 -0.35437 -0.34904 -0.34490 -0.33703 -0.33167 -0.01900 0.00372 0.01447 0.02618 0.04005 0.05952 0.06964 0.08122 0.08749 0.09875 0.11257 0.11594 0.12171 0.13292 0.13596 0.13788 0.14127 0.15186 0.15696 0.16661 0.17271 0.17787 0.18590 0.19664 0.19869 0.20768 0.21499 0.21998 0.22529 0.22842 0.23130 0.23485 0.24324 0.25017 0.25121 0.25732 0.26414 0.26935 0.28169 0.28555 0.29061 0.29438 0.30385 0.30922 0.31608 0.32450 0.33231 0.33889 0.34221 0.35629 0.37209 0.37919 0.39878 0.41646 0.42411 0.43250 0.44089 0.45430 0.46395 0.47874 0.48564 0.50057 0.50542 0.51700 0.52706 0.53499 0.54327 0.55196 0.55768 0.57961 0.58401 0.59450 0.60844 0.61025 0.62920 0.64177 0.64936 0.66503 0.67339 0.76365 0.91817 0.92750 0.93597 0.95371 0.95921 0.96557 0.97346 0.98111 0.98158 0.98544 0.99591 1.01821 1.03275 1.03706 1.05670 1.05954 1.06909 1.07717 1.07904 1.08819 1.10168 1.11716 1.17983 1.19742 1.22758 1.24923 1.25499 1.27192 1.27737 1.29385 1.30934 1.32197 1.34200 1.34611 1.35958 1.37084 1.37940 1.38411 1.39468 1.40019 1.40525 1.41966 1.42780 1.44105 1.45871 1.47047 1.48413 1.49360 1.49856 1.51520 1.52514 1.53695 1.54207 1.56105 1.57673 1.58392 1.60765 1.62264 1.65148 1.66562 1.69451 1.70108 1.73307 1.74062 1.77882 1.78367 1.80441 1.84371 1.88386 1.97275 2.00540 2.01171 2.04163 2.05303 2.07309 2.07628 2.13816 2.14960 2.17611 2.20871 2.23473 2.24835 2.27025 2.29790 2.30056 2.33232 2.36548 2.37418 2.41672 2.42363 2.46216 2.50501 2.53564 2.58644 2.60081 2.64245 2.67396 2.70341 2.71553 2.72986 2.74832 2.78932 2.83232 2.87670 3.04408 3.05722 3.09313 3.10502 3.11219 3.11558 3.12169 3.13525 3.14550 3.15106 3.16072 3.21164 3.22802 3.24628 3.27118 3.28966 3.30572 3.32181 3.34292 3.35752 3.49115 3.57586 3.65049 3.66997 3.67258 3.72057 3.74255 3.78335 3.80044 3.80623 3.81509 3.82749 3.84489 3.85408 3.86798 3.87970 3.88218 3.88767 3.89048 3.90315 3.92641 3.93904 3.94484 3.98487 4.09473 4.22805 4.23801 4.36765 4.64584 4.67836 4.93868 4.95822 4.98281 4.99391 5.00082 5.02390 5.08184 5.24774 5.33223 5.37660 5.39465 5.40901 5.46473 5.54171 5.60478 5.62668 5.63985 5.65350 5.69995 5.72507 5.78869 6.32286 6.34080 6.38307 6.42112 6.44462 6.46046 6.54306 6.61942 6.67610 14.54967 49.84296 49.87237 49.89094 49.89787 49.91762 49.93240 49.93648 66.84362 66.84891 66.85203 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 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.629415 0.424787 0.480920 0.278016 -0.772759 0.413563 -0.839735 0.491025 0.315338 0.320469 -0.585461 0.372796 -0.581471 0.345060 0.276271 -0.706821 0.401885 0.304642 -0.555333 0.265806 0.284657 0.976528 -0.481817 -0.343734 -0.455217 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.767317 -0.043858 -0.519266 0.065351 0.039859 -0.000294 -0.004870 0.976528 -0.481817 -0.343734 -0.455217 0.00000 -1.65655719e+00 6.93322674e-01 2.56091953e-01 8.00682282e+01 -2.13219854e-02 7.73417377e+01 -2.69281106e-01 -2.86728461e-01 6.81216652e+01 -4.0723 -0.0003 0.0003 0.0006 4.0006 6.1906 39.6854 44.7687 51.0004 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 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.6697 44.7570 50.9995 64.7583 75.4815 78.5531 81.2337 108.3589 150.3532 161.5003 174.5059 180.7285 208.3730 214.4694 229.9744 258.2804 275.2384 283.7317 293.0895 330.4200 342.5879 350.4581 364.7988 390.7325 421.7485 441.4459 488.1558 494.9651 510.5500 517.3301 529.0317 570.5781 649.9326 668.9696 687.1607 715.7968 737.3083 780.4877 884.7254 910.1126 924.0907 933.5728 987.3743 995.2840 1043.0718 1087.3156 1240.6724 1432.4958 1644.3955 1651.1090 1673.0743 1702.8767 1713.5124 1735.9869 1817.9667 2452.5059 2669.2875 2885.4889 3203.0087 3267.9909 3555.6889 3643.0957 3651.2326 3700.0565 3718.1909 3866.4461 3875.3010 3887.9828 3898.0469 6.9607 5.9206 5.4785 6.9727 5.9575 8.5203 6.1812 5.8635 5.8872 6.6097 5.3440 5.0058 3.5909 1.3732 1.2727 1.2236 5.4531 4.9248 5.3380 1.1710 5.1423 5.6682 5.4700 5.5766 1.1280 1.0873 5.2367 10.5527 1.1243 1.0764 5.8416 1.1202 1.0497 1.0609 1.0936 1.0950 8.2865 1.0905 1.1672 2.2910 1.5912 1.1108 1.1875 1.4321 3.0851 1.3873 2.2396 1.0910 1.0759 1.0727 1.0731 1.0679 1.0490 1.0603 1.0466 1.1231 1.1039 1.0352 1.0673 1.0666 1.0611 1.0524 1.0585 1.0678 1.0753 1.0694 1.0664 1.0660 1.0670 0.0065 0.0070 0.0084 0.0172 0.0200 0.0310 0.0240 0.0406 0.0784 0.1016 0.0959 0.0963 0.0919 0.0372 0.0397 0.0481 0.2434 0.2336 0.2702 0.0753 0.3556 0.4102 0.4289 0.5016 0.1182 0.1248 0.7352 1.5232 0.1727 0.1697 0.9633 0.2149 0.2612 0.2797 0.3042 0.3305 2.6541 0.3914 0.5383 1.1181 0.8006 0.5704 0.6821 0.8358 1.9777 0.9664 2.0311 1.3191 1.7141 1.7229 1.7698 1.8246 1.8146 1.8827 2.0380 3.9799 4.6341 5.0780 6.4511 6.7111 7.9045 8.2297 8.3138 8.6130 8.7586 9.4190 9.4362 9.4940 9.5521 3.0401 1.2482 9.5293 0.0974 0.9035 5.6585 2.8041 6.2494 2.6095 3.2787 7.3738 1.6099 15.7875 18.8119 154.2537 46.6760 90.4178 7.8926 21.7895 104.4868 12.5984 24.6518 96.0696 67.9778 11.5681 59.2823 11.2786 6.4296 21.3191 71.5766 17.4584 139.8548 95.6373 66.2662 66.0042 206.8026 47.8476 242.2247 21.9720 258.2950 54.9180 48.0938 180.0966 202.6778 313.6510 219.1056 312.9968 385.3704 107.3712 67.4669 55.4101 29.1994 66.0767 44.3812 93.2535 2210.6088 2178.3807 911.1207 1484.4822 776.1738 472.2810 317.8200 354.6351 67.2236 817.3823 90.6738 71.2849 84.9808 84.8167 -0.01 0.04 0.06 -0.01 0.03 0.09 -0.07 0.05 0.11 -0.04 0.02 0.13 -0.03 -0.05 0.04 -0.04 -0.03 0.01 -0.14 0.09 -0.26 -0.04 0.09 -0.05 -0.07 -0.05 -0.04 -0.25 -0.03 -0.51 -0.03 0.03 0.12 -0.03 0.01 0.10 0.12 -0.15 0.07 0.10 -0.13 0.06 0.14 -0.11 0.04 -0.07 0.01 0.10 0.02 -0.06 0.06 -0.06 0.13 0.11 -0.07 -0.04 -0.11 -0.23 -0.22 -0.14 -0.05 0.01 -0.01 0.02 0.04 -0.05 -0.11 -0.03 0.00 0.03 -0.07 0.14 0.29 0.15 -0.14 0.02 0.01 0.05 0.02 0.02 0.01 -0.02 -0.03 0.08 -0.01 0.05 -0.00 0.07 -0.08 -0.23 0.10 -0.08 -0.09 -0.04 0.03 -0.11 0.00 0.02 -0.01 0.06 -0.07 -0.26 -0.04 0.01 -0.15 -0.02 0.06 -0.05 0.01 0.01 -0.14 -0.10 -0.16 -0.09 -0.04 -0.12 -0.15 -0.10 -0.15 -0.13 -0.10 -0.07 0.12 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0322328 2.163E-9 1.086E-5 0.1904969 0.2102254 -859.8220074 -859.8210632 -859.8894017 2.9406553,0.8142446,-3.7549,-1.263818,-5.8995288,3.8932427 C01 [X(B1F3H14O7)] 1.5854375 0.879684 -0.0548206 -1.0510876 -0.1018621 -0.0045976 -0.1068017 -1.1564633 0.1706144 -0.0138744 0.1719567 -0.7024673 0.6170078 -0.5033173 0.0500229 -0.4853444 0.943542 -0.0065333 0.062628 -0.0134464 0.3008097 0.3265877 0.1936166 -0.2265324 0.2009795 0.7233904 -0.4240204 -0.2527289 -0.4895992 0.8265562 0.4825409 0.0754555 0.091813 0.0754423 0.3181 -0.0046131 0.0667225 -0.0262687 0.3323654 -0.7924303 -0.1137338 -0.0189131 -0.1787882 -0.7905431 0.00112 -0.0290113 -0.0048722 -0.7651604 0.6298692 0.3816773 0.0781444 0.3580901 0.5895771 0.0624167 0.0760052 0.0581503 0.2858258 -0.8912197 -0.1150381 -0.0392647 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0.2654401 -0.0689621 0.0381778 -0.0309548 0.3258326 -0.0130673 0.0620097 0.0330347 0.2636104 -0.6446752 -0.1383309 0.1004033 -0.1270997 -0.8231442 -0.1138901 0.1014908 -0.1191657 -0.5839479 0.2217002 -0.0008116 -0.0645476 0.005425 0.3638714 0.0549417 -0.020389 0.0366877 0.2865221 0.3498887 -0.098486 -0.1340886 -0.0907316 0.4303749 0.0979656 -0.184861 0.1345343 0.4279325 1.9885425 -0.0254264 -0.1156298 -0.0118184 1.8909956 0.1340064 -0.0378836 0.0702705 1.7419736 -0.9570609 0.2513063 -0.1062497 0.2800502 -0.761662 0.0259119 -0.148216 0.031874 -0.6476765 -0.9853311 -0.2916848 -0.0236298 -0.3197897 -0.6761873 -0.0650232 -0.0485284 -0.0581805 -0.4603594 -0.6897692 -0.091714 0.2602481 -0.1098574 -0.5722281 0.1193652 0.2748653 0.1495025 -0.9478169 77.4057931|2.0711807|78.4668012|-2.7194668|2.1318426|69.6590368 0.000008847 0.000030007 0.000016114 0.000000719 -0.000017697 -0.000000272 -0.000002965 0.000002129 -0.000001121 -0.000015150 -0.000008376 -0.000007385 -0.000002769 0.000010484 -0.000000523 -0.000004698 -0.000014958 0.000002160 -0.000013994 0.000004732 0.000000135 -0.000000024 -0.000009475 -0.000007616 0.000003992 0.000000898 0.000001919 -0.000002251 -0.000003224 -0.000003088 0.000019707 0.000018938 0.000012894 0.000002318 -0.000006241 -0.000007672 -0.000004429 0.000005872 -0.000010368 0.000004679 -0.000000484 0.000007719 -0.000003572 -0.000004198 0.000005314 -0.000006541 -0.000004670 -0.000004459 0.000008106 -0.000001893 -0.000001188 0.000001891 0.000002034 0.000003648 0.000013048 0.000008430 -0.000000159 -0.000000763 -0.000000694 -0.000000971 -0.000013790 -0.000012320 -0.000003128 0.000043053 0.000021190 -0.000013749 -0.000004734 -0.000002111 -0.000000922 -0.000031730 -0.000020846 0.000004478 0.000001051 0.000002471 0.000008237 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.065,1.9606,1.6242;.7608,1.2071,1.6882;.3408,2.5999,.8787;.8316,-.77,1.625;2.6379,-.7413,-.8014;2.0686,-1.5286,-1.0072;-1.9038,.5981,.9097;-.8112,1.4724,1.348;3.5477,-.9926,-.9886;-2.7531,.6102,1.3586;1.5431,-.1101,1.6898;2.0852,-.2648,.8893;.9819,1.2546,-1.9543;1.6768,.6382,-1.6611;.1517,.7643,-1.8314;.7058,3.353,-.3999;.8814,2.6567,-1.0919;1.3331,4.0722,-.5081;.8376,-2.6806,-1.1576;.3358,-2.6499,-1.9793;.1939,-2.4323,-.4696;-1.7233,-.6302,.136;-.7165,-1.4644,.787;-2.9011,-1.3378,.0321;-1.1835,-.3141,-1.1385; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.065,1.9606,1.6242;.7608,1.2071,1.6882;.3408,2.5999,.8787;.8316,-.77,1.625;2.6379,-.7413,-.8014;2.0686,-1.5286,-1.0072;-1.9038,.5981,.9097;-.8112,1.4724,1.348;3.5477,-.9926,-.9886;-2.7531,.6102,1.3586;1.5431,-.1101,1.6898;2.0852,-.2648,.8893;.9819,1.2546,-1.9543;1.6768,.6382,-1.6611;.1517,.7643,-1.8314;.7058,3.353,-.3999;.8814,2.6567,-1.0919;1.3331,4.0722,-.5081;.8376,-2.6806,-1.1576;.3358,-2.6499,-1.9793;.1939,-2.4323,-.4696;-1.7233,-.6302,.136;-.7165,-1.4644,.787;-2.9011,-1.3378,.0321;-1.1835,-.3141,-1.1385; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF5 #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 7H2O-BF3/ CONF52 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 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 820.5103969331 25 25 25 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) -0.0265406281 0.000000 1.027561 0.000000 1.020106 1.664787 0.000000 2.836113 1.979394 3.486267 0.000000 4.450059 3.676651 4.388913 3.025078 0.000000 4.807516 4.056997 4.856520 3.005642 0.993177 0.000000 2.498530 2.841957 3.007690 3.140938 5.034744 4.896590 0.000000 1.040354 1.630158 1.678891 2.793580 4.627836 4.779747 1.466315 0.000000 5.260890 4.446451 5.164960 3.775972 0.962246 1.573364 5.987690 5.525971 0.000000 3.136133 3.579382 3.709631 3.850382 5.962789 5.780957 0.960733 2.124662 6.912174 0.000000 2.544940 1.532023 3.073671 0.972618 2.793356 3.092196 3.604320 2.857316 3.459909 4.368709 0.000000 3.094096 2.135143 3.354027 1.538808 1.841440 2.279000 4.081243 3.408457 2.489022 4.939051 0.979041 0.000000 3.760909 3.649487 3.201010 4.114962 2.838139 3.134320 4.118297 3.763998 3.544809 5.033954 3.931481 3.407603 0.000000 3.890922 3.518555 3.476105 3.673659 1.888317 2.296973 4.408052 3.992567 2.571367 5.361269 3.435983 2.736156 0.974066 0.000000 3.657831 3.599293 3.278696 3.842326 3.083724 3.100227 3.430185 3.396648 3.915384 4.317148 3.885846 3.492846 0.971995 1.539823 0.000000 2.538968 2.994662 1.528094 4.595156 4.545083 5.104541 4.014245 2.982105 5.225686 4.751742 4.130508 4.080896 2.626022 3.147039 3.009648 0.000000 2.920313 3.137640 2.044178 4.373362 3.836125 4.351206 4.000125 3.196938 4.520747 4.837600 3.978793 3.729551 1.649120 2.242948 2.158787 0.997359 0.000000 3.257865 3.655128 2.252862 5.314965 4.995855 5.670930 4.955470 3.847334 5.548708 5.671586 4.729329 4.618282 3.186561 3.638712 3.753613 0.960460 1.596512 0.000000 5.465830 4.818576 5.681250 3.375410 2.670010 1.692614 4.747507 5.122902 3.197246 5.482129 3.900366 3.403232 4.017576 3.460057 3.576558 6.082439 5.337818 6.802059 0.000000 5.857905 5.339298 5.977366 4.095258 3.214098 2.281455 4.889984 5.420373 3.747617 5.595671 4.622853 4.120423 3.957706 3.565332 3.422414 6.218311 5.407884 6.953209 0.963290 0.000000 4.867998 4.268788 5.211738 2.749017 2.990445 2.149395 3.935242 4.422744 3.686444 4.613448 3.446123 3.181364 4.051947 3.611997 3.474867 5.808346 5.172748 6.603647 0.974362 1.531924 0.000000 3.482021 3.457681 3.904552 2.960401 4.462195 4.061042 1.462848 2.592617 5.401797 2.023327 3.654333 3.899372 3.903807 4.049563 3.054645 4.696124 4.369829 5.645272 3.526438 3.576842 2.700005 0.000000 3.611361 3.183012 4.200593 1.892342 3.781290 3.313575 2.383009 2.991439 4.643160 2.962828 2.784794 3.049376 4.218097 4.017728 3.546449 5.161347 4.802809 6.044229 2.770556 3.188327 1.828857 1.460612 0.000000 4.712886 4.756942 5.170300 4.097875 5.633066 5.080761 2.347883 3.741154 6.538208 2.361402 4.899619 5.171916 5.073840 5.265807 4.148605 5.932951 5.614809 6.891188 4.146883 4.030529 3.320984 1.377946 2.314831 0.000000 3.790085 3.752897 3.857925 3.450395 3.859996 3.473955 2.354947 3.084226 4.781976 3.090837 3.933845 3.846869 2.795583 3.059649 1.850892 4.190777 3.618168 5.096123 3.112184 2.910615 2.613739 1.419696 2.291050 2.316964 0.000000 BF3H14O7 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 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5661,-1.6537,1.1523;-1.381,-.7443,1.5934;-2.2551,-1.5251,.4111;.1555,.4401,1.9862;-.9927,2.677,.3042;-.0248,2.7782,.1061;.6939,-2.065,.1696;-.6541,-1.919,.7279;-1.3416,3.5581,.4712;1.2019,-2.8672,.3154;-.7984,.5686,2.1262;-1.0135,1.359,1.59;-1.6117,.7803,-1.7144;-1.5318,1.5249,-1.0915;-.719,.3979,-1.755;-3.0973,-1.1916,-.8196;-2.6576,-.4083,-1.2531;-4.0507,-1.0923,-.8787;1.633,2.5764,-.1694;1.8966,2.5035,-1.0931;1.8327,1.7017,.2106;1.5544,-.9488,-.2224;1.6269,.0108,.8764;2.8259,-1.3784,-.5346;.9565,-.2433,-1.2996; 0.7313482 0.6121007 0.4731362 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= 326 RedAO= T EigKep= 1.49D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.032232784289 -860.032232784 1 8.574096572051e+02 -3.681209359458e+03 1.143283613164e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT50.400S Mon Apr 24 23:31:02 2023 -24.65237 -24.64521 -24.63337 -19.19268 -19.16130 -19.15355 -19.15160 -19.15018 -19.14055 -19.13390 -6.86041 -1.19989 -1.15718 -1.15414 -1.10038 -1.05541 -1.04524 -1.04019 -1.03406 -1.02469 -1.01970 -0.60784 -0.59303 -0.58751 -0.57822 -0.57141 -0.56088 -0.55794 -0.54795 -0.52734 -0.50394 -0.49819 -0.46758 -0.46056 -0.43820 -0.43251 -0.42437 -0.41747 -0.41328 -0.40825 -0.39390 -0.39231 -0.38790 -0.36887 -0.36402 -0.35753 -0.35437 -0.34904 -0.34490 -0.33703 -0.33167 -0.01900 0.00372 0.01447 0.02618 0.04005 0.05952 0.06964 0.08122 0.08749 0.09875 0.11257 0.11594 0.12171 0.13292 0.13596 0.13788 0.14127 0.15186 0.15696 0.16661 0.17271 0.17787 0.18590 0.19664 0.19869 0.20768 0.21499 0.21998 0.22529 0.22842 0.23130 0.23485 0.24324 0.25017 0.25121 0.25732 0.26414 0.26935 0.28169 0.28555 0.29061 0.29438 0.30385 0.30922 0.31608 0.32450 0.33231 0.33889 0.34221 0.35629 0.37209 0.37919 0.39878 0.41646 0.42411 0.43250 0.44089 0.45430 0.46395 0.47874 0.48564 0.50057 0.50542 0.51700 0.52706 0.53499 0.54327 0.55196 0.55768 0.57961 0.58401 0.59450 0.60844 0.61025 0.62920 0.64177 0.64936 0.66503 0.67339 0.76365 0.91817 0.92750 0.93597 0.95371 0.95921 0.96557 0.97346 0.98111 0.98158 0.98544 0.99591 1.01821 1.03275 1.03706 1.05670 1.05954 1.06909 1.07717 1.07904 1.08819 1.10168 1.11716 1.17983 1.19742 1.22758 1.24923 1.25499 1.27192 1.27737 1.29385 1.30934 1.32197 1.34200 1.34611 1.35958 1.37084 1.37940 1.38411 1.39468 1.40019 1.40525 1.41966 1.42780 1.44105 1.45871 1.47047 1.48413 1.49360 1.49856 1.51520 1.52514 1.53695 1.54207 1.56105 1.57673 1.58392 1.60765 1.62264 1.65148 1.66562 1.69451 1.70108 1.73307 1.74062 1.77882 1.78367 1.80441 1.84371 1.88386 1.97275 2.00540 2.01171 2.04163 2.05303 2.07309 2.07628 2.13816 2.14960 2.17611 2.20871 2.23473 2.24835 2.27025 2.29790 2.30056 2.33232 2.36548 2.37418 2.41672 2.42363 2.46216 2.50501 2.53564 2.58644 2.60081 2.64245 2.67396 2.70341 2.71553 2.72986 2.74832 2.78932 2.83232 2.87670 3.04408 3.05722 3.09313 3.10502 3.11219 3.11558 3.12169 3.13525 3.14550 3.15106 3.16072 3.21164 3.22802 3.24628 3.27118 3.28966 3.30572 3.32181 3.34292 3.35752 3.49115 3.57586 3.65049 3.66997 3.67258 3.72057 3.74255 3.78335 3.80044 3.80623 3.81509 3.82749 3.84489 3.85408 3.86798 3.87970 3.88218 3.88767 3.89048 3.90315 3.92641 3.93904 3.94484 3.98487 4.09473 4.22805 4.23801 4.36765 4.64584 4.67836 4.93868 4.95822 4.98281 4.99391 5.00082 5.02390 5.08184 5.24774 5.33223 5.37660 5.39465 5.40901 5.46473 5.54171 5.60478 5.62668 5.63985 5.65350 5.69995 5.72507 5.78869 6.32286 6.34080 6.38307 6.42112 6.44462 6.46046 6.54306 6.61942 6.67610 14.54967 49.84296 49.87237 49.89094 49.89787 49.91762 49.93240 49.93648 66.84362 66.84891 66.85203 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 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.629415 0.424787 0.480920 0.278016 -0.772759 0.413563 -0.839736 0.491025 0.315338 0.320469 -0.585461 0.372796 -0.581471 0.345060 0.276271 -0.706822 0.401885 0.304643 -0.555333 0.265806 0.284657 0.976528 -0.481817 -0.343734 -0.455217 -0.00000 -4.2105 1.7622 0.6509 4.6106 -64.8441 -55.5223 -75.7041 -1.1650 0.0512 -3.3268 0.5127 9.8346 -10.3473 -1.1650 0.0512 -3.3268 -81.4003 17.5927 -7.1882 -7.3472 5.9353 -6.3355 16.2258 3.1039 3.8013 -16.6987 -1083.1629 -870.0783 -601.2218 71.0226 43.0046 -143.5791 -9.6458 -2.3599 -3.2260 -391.4086 -318.8571 -270.5458 -9.5567 -23.4970 14.9830 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF52 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0322328 RMSD=2.598e-09 Dipole=1.5854372,0.8796839,-0.0548201 Quadrupole=2.9406576,0.8142424,-3.7549,-1.2638135,-5.8995281,3.893244 PG=C01 [X(B1F3H14O7)] 0 0.0649998941 1.9605504368 1.6241619448 0 0.7607896809 1.2071182258 1.688182533 0 0.3408340118 2.5998968162 0.8786627795 0 0.8315701828 -0.7700005584 1.6250067807 0 2.6379283973 -0.7412672703 -0.8013774244 0 2.0685646998 -1.5285926653 -1.0071536542 0 -1.9037570039 0.5981354344 0.9096883827 0 -0.8112371653 1.4724350655 1.3479581965 0 3.5477018686 -0.992604521 -0.9886185615 0 -2.7530512478 0.6102099898 1.35864528 0 1.5431251128 -0.1100919586 1.6897789441 0 2.085151973 -0.2648433984 0.8892909499 0 0.9819093351 1.2545842109 -1.9542905476 0 1.6768213488 0.63820784 -1.6610649331 0 0.151657911 0.7643130904 -1.8314467867 0 0.7057815224 3.3530437741 -0.3998730354 0 0.8813737327 2.6566654167 -1.0919352712 0 1.3330972028 4.0722490877 -0.5080527524 0 0.8376109785 -2.6805689772 -1.157632858 0 0.3357904391 -2.6499438552 -1.9793171818 0 0.1939289708 -2.4322856247 -0.4695850578 0 -1.7232839641 -0.630179004 0.1359982302 0 -0.7165022145 -1.4644137914 0.7870209616 0 -2.9011085728 -1.3377606553 0.0321056828 0 -1.1835158762 -0.3140599147 -1.1384643257 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.065,1.9606,1.6242;.7608,1.2071,1.6882;.3408,2.5999,.8787;.8316,-.77,1.625;2.6379,-.7413,-.8014;2.0686,-1.5286,-1.0072;-1.9038,.5981,.9097;-.8112,1.4724,1.348;3.5477,-.9926,-.9886;-2.7531,.6102,1.3586;1.5431,-.1101,1.6898;2.0852,-.2648,.8893;.9819,1.2546,-1.9543;1.6768,.6382,-1.6611;.1517,.7643,-1.8314;.7058,3.353,-.3999;.8814,2.6567,-1.0919;1.3331,4.0722,-.5081;.8376,-2.6806,-1.1576;.3358,-2.6499,-1.9793;.1939,-2.4323,-.4696;-1.7233,-.6302,.136;-.7165,-1.4644,.787;-2.9011,-1.3378,.0321;-1.1835,-.3141,-1.1385; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF5 #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 7H2O-BF3/ CONF52 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 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 820.5103969331 25 25 25 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) -0.0265406281 0.000000 1.027561 0.000000 1.020106 1.664787 0.000000 2.836113 1.979394 3.486267 0.000000 4.450059 3.676651 4.388913 3.025078 0.000000 4.807516 4.056997 4.856520 3.005642 0.993177 0.000000 2.498530 2.841957 3.007690 3.140938 5.034744 4.896590 0.000000 1.040354 1.630158 1.678891 2.793580 4.627836 4.779747 1.466315 0.000000 5.260890 4.446451 5.164960 3.775972 0.962246 1.573364 5.987690 5.525971 0.000000 3.136133 3.579382 3.709631 3.850382 5.962789 5.780957 0.960733 2.124662 6.912174 0.000000 2.544940 1.532023 3.073671 0.972618 2.793356 3.092196 3.604320 2.857316 3.459909 4.368709 0.000000 3.094096 2.135143 3.354027 1.538808 1.841440 2.279000 4.081243 3.408457 2.489022 4.939051 0.979041 0.000000 3.760909 3.649487 3.201010 4.114962 2.838139 3.134320 4.118297 3.763998 3.544809 5.033954 3.931481 3.407603 0.000000 3.890922 3.518555 3.476105 3.673659 1.888317 2.296973 4.408052 3.992567 2.571367 5.361269 3.435983 2.736156 0.974066 0.000000 3.657831 3.599293 3.278696 3.842326 3.083724 3.100227 3.430185 3.396648 3.915384 4.317148 3.885846 3.492846 0.971995 1.539823 0.000000 2.538968 2.994662 1.528094 4.595156 4.545083 5.104541 4.014245 2.982105 5.225686 4.751742 4.130508 4.080896 2.626022 3.147039 3.009648 0.000000 2.920313 3.137640 2.044178 4.373362 3.836125 4.351206 4.000125 3.196938 4.520747 4.837600 3.978793 3.729551 1.649120 2.242948 2.158787 0.997359 0.000000 3.257865 3.655128 2.252862 5.314965 4.995855 5.670930 4.955470 3.847334 5.548708 5.671586 4.729329 4.618282 3.186561 3.638712 3.753613 0.960460 1.596512 0.000000 5.465830 4.818576 5.681250 3.375410 2.670010 1.692614 4.747507 5.122902 3.197246 5.482129 3.900366 3.403232 4.017576 3.460057 3.576558 6.082439 5.337818 6.802059 0.000000 5.857905 5.339298 5.977366 4.095258 3.214098 2.281455 4.889984 5.420373 3.747617 5.595671 4.622853 4.120423 3.957706 3.565332 3.422414 6.218311 5.407884 6.953209 0.963290 0.000000 4.867998 4.268788 5.211738 2.749017 2.990445 2.149395 3.935242 4.422744 3.686444 4.613448 3.446123 3.181364 4.051947 3.611997 3.474867 5.808346 5.172748 6.603647 0.974362 1.531924 0.000000 3.482021 3.457681 3.904552 2.960401 4.462195 4.061042 1.462848 2.592617 5.401797 2.023327 3.654333 3.899372 3.903807 4.049563 3.054645 4.696124 4.369829 5.645272 3.526438 3.576842 2.700005 0.000000 3.611361 3.183012 4.200593 1.892342 3.781290 3.313575 2.383009 2.991439 4.643160 2.962828 2.784794 3.049376 4.218097 4.017728 3.546449 5.161347 4.802809 6.044229 2.770556 3.188327 1.828857 1.460612 0.000000 4.712886 4.756942 5.170300 4.097875 5.633066 5.080761 2.347883 3.741154 6.538208 2.361402 4.899619 5.171916 5.073840 5.265807 4.148605 5.932951 5.614809 6.891188 4.146883 4.030529 3.320984 1.377946 2.314831 0.000000 3.790085 3.752897 3.857925 3.450395 3.859996 3.473955 2.354947 3.084226 4.781976 3.090837 3.933845 3.846869 2.795583 3.059649 1.850892 4.190777 3.618168 5.096123 3.112184 2.910615 2.613739 1.419696 2.291050 2.316964 0.000000 BF3H14O7 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 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5661,-1.6537,1.1523;-1.381,-.7443,1.5934;-2.2551,-1.5251,.4111;.1555,.4401,1.9862;-.9927,2.677,.3042;-.0248,2.7782,.1061;.6939,-2.065,.1696;-.6541,-1.919,.7279;-1.3416,3.5581,.4712;1.2019,-2.8672,.3154;-.7984,.5686,2.1262;-1.0135,1.359,1.59;-1.6117,.7803,-1.7144;-1.5318,1.5249,-1.0915;-.719,.3979,-1.755;-3.0973,-1.1916,-.8196;-2.6576,-.4083,-1.2531;-4.0507,-1.0923,-.8787;1.633,2.5764,-.1694;1.8966,2.5035,-1.0931;1.8327,1.7017,.2106;1.5544,-.9488,-.2224;1.6269,.0108,.8764;2.8259,-1.3784,-.5346;.9565,-.2433,-1.2996; 0.7313482 0.6121007 0.4731362 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= 326 RedAO= T EigKep= 1.49D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.032232784289 -860.032232784 1 8.574096572051e+02 -3.681209359458e+03 1.143283613164e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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 7.6638 161.78 0.0223 0.000 51 52 0.69286 -859.750591838 2 Singlet-A 7.8248 158.45 0.0088 0.000 50 52 0.64206 50 53 -0.24718 50 54 -0.10434 3 Singlet-A 7.9330 156.29 0.0602 0.000 49 52 0.64961 49 53 0.18613 49 54 -0.11848 4 Singlet-A 8.1135 152.81 0.0159 0.000 46 52 -0.24283 47 52 0.17787 48 52 0.60897 5 Singlet-A 8.1954 151.28 0.0404 0.000 46 52 0.41298 46 53 0.14146 47 52 -0.40963 48 52 0.32599 6 Singlet-A 8.2736 149.86 0.0951 0.000 46 52 0.41487 47 52 0.38695 47 53 -0.14978 47 54 0.20051 50 54 -0.10504 51 53 0.20528 51 54 -0.14685 7 Singlet-A 8.3593 148.32 0.0021 0.000 50 52 0.27888 50 53 0.59703 50 54 0.15360 8 Singlet-A 8.4792 146.22 0.0142 0.000 46 52 -0.13585 47 52 -0.20767 51 53 0.60013 51 54 -0.22586 51 55 0.10466 9 Singlet-A 8.6290 143.68 0.0072 0.000 45 52 0.62738 45 53 -0.16547 51 53 0.15396 51 54 0.16434 10 Singlet-A 8.6944 142.60 0.0197 0.000 44 52 -0.11505 45 52 -0.21852 51 53 0.23922 51 54 0.58613 11 Singlet-A 8.7394 141.87 0.0023 0.000 44 52 0.66314 12 Singlet-A 8.8020 140.86 0.0027 0.000 49 52 -0.24148 49 53 0.52892 49 54 -0.23015 49 55 -0.23167 50 54 0.16232 13 Singlet-A 8.8649 139.86 0.0037 0.000 47 52 0.16203 47 53 0.10520 47 54 -0.13389 49 53 -0.16116 50 53 -0.17315 50 54 0.57107 51 54 -0.10623 14 Singlet-A 8.9246 138.92 0.0053 0.000 48 53 0.67117 49 53 -0.10410 15 Singlet-A 8.9729 138.18 0.0066 0.000 46 54 0.11012 47 52 -0.19110 47 53 -0.26945 47 54 0.34313 47 55 -0.11146 50 54 0.25625 51 54 0.13019 51 55 0.33461 16 Singlet-A 8.9942 137.85 0.0094 0.000 46 52 0.10368 47 53 0.16390 48 53 0.15297 49 53 0.30036 49 54 0.31857 49 55 0.31566 51 55 0.29435 17 Singlet-A 9.0177 137.49 0.0074 0.000 47 53 0.19131 47 54 -0.15110 49 53 -0.17964 49 54 -0.22599 49 55 -0.20740 51 55 0.50901 18 Singlet-A 9.0912 136.38 0.0034 0.000 43 52 -0.15880 46 52 -0.17365 46 53 0.50815 46 55 0.20214 47 53 -0.22086 19 Singlet-A 9.1635 135.30 0.0251 0.000 45 52 0.18034 45 53 0.49943 45 54 0.11969 46 53 0.11008 47 53 0.30157 47 54 0.22430 20 Singlet-A 9.2122 134.59 0.0215 0.000 43 52 0.25393 48 54 0.62626 PT3354.900S Mon Apr 24 23:38:02 2023 -24.65237 -24.64521 -24.63337 -19.19268 -19.16130 -19.15355 -19.15160 -19.15018 -19.14055 -19.13390 -6.86041 -1.19989 -1.15718 -1.15414 -1.10038 -1.05541 -1.04524 -1.04019 -1.03406 -1.02469 -1.01970 -0.60784 -0.59303 -0.58751 -0.57822 -0.57141 -0.56088 -0.55794 -0.54795 -0.52734 -0.50394 -0.49819 -0.46758 -0.46056 -0.43820 -0.43251 -0.42437 -0.41747 -0.41328 -0.40825 -0.39390 -0.39231 -0.38790 -0.36887 -0.36402 -0.35753 -0.35437 -0.34904 -0.34490 -0.33703 -0.33167 -0.01900 0.00372 0.01447 0.02618 0.04005 0.05952 0.06964 0.08122 0.08749 0.09875 0.11257 0.11594 0.12171 0.13292 0.13596 0.13788 0.14127 0.15186 0.15696 0.16661 0.17271 0.17787 0.18590 0.19664 0.19869 0.20768 0.21499 0.21998 0.22529 0.22842 0.23130 0.23485 0.24324 0.25017 0.25121 0.25732 0.26414 0.26935 0.28169 0.28555 0.29061 0.29438 0.30385 0.30922 0.31608 0.32450 0.33231 0.33889 0.34221 0.35629 0.37209 0.37919 0.39878 0.41646 0.42411 0.43250 0.44089 0.45430 0.46395 0.47874 0.48564 0.50057 0.50542 0.51700 0.52706 0.53499 0.54327 0.55196 0.55768 0.57961 0.58401 0.59450 0.60844 0.61025 0.62920 0.64177 0.64936 0.66503 0.67339 0.76365 0.91817 0.92750 0.93597 0.95371 0.95921 0.96557 0.97346 0.98111 0.98158 0.98544 0.99591 1.01821 1.03275 1.03706 1.05670 1.05954 1.06909 1.07717 1.07904 1.08819 1.10168 1.11716 1.17983 1.19742 1.22758 1.24923 1.25499 1.27192 1.27737 1.29385 1.30934 1.32197 1.34200 1.34611 1.35958 1.37084 1.37940 1.38411 1.39468 1.40019 1.40525 1.41966 1.42780 1.44105 1.45871 1.47047 1.48413 1.49360 1.49856 1.51520 1.52514 1.53695 1.54207 1.56105 1.57673 1.58392 1.60765 1.62264 1.65148 1.66562 1.69451 1.70108 1.73307 1.74062 1.77882 1.78367 1.80441 1.84371 1.88386 1.97275 2.00540 2.01171 2.04163 2.05303 2.07309 2.07628 2.13816 2.14960 2.17611 2.20871 2.23473 2.24835 2.27025 2.29790 2.30056 2.33232 2.36548 2.37418 2.41672 2.42363 2.46216 2.50501 2.53564 2.58644 2.60081 2.64245 2.67396 2.70341 2.71553 2.72986 2.74832 2.78932 2.83232 2.87670 3.04408 3.05722 3.09313 3.10502 3.11219 3.11558 3.12169 3.13525 3.14550 3.15106 3.16072 3.21164 3.22802 3.24628 3.27118 3.28966 3.30572 3.32181 3.34292 3.35752 3.49115 3.57586 3.65049 3.66997 3.67258 3.72057 3.74255 3.78335 3.80044 3.80623 3.81509 3.82749 3.84489 3.85408 3.86798 3.87970 3.88218 3.88767 3.89048 3.90315 3.92641 3.93904 3.94484 3.98487 4.09473 4.22805 4.23801 4.36765 4.64584 4.67836 4.93868 4.95822 4.98281 4.99391 5.00082 5.02390 5.08184 5.24774 5.33223 5.37660 5.39465 5.40901 5.46473 5.54171 5.60478 5.62668 5.63985 5.65350 5.69995 5.72507 5.78869 6.32286 6.34080 6.38307 6.42112 6.44462 6.46046 6.54306 6.61942 6.67610 14.54967 49.84296 49.87237 49.89094 49.89787 49.91762 49.93240 49.93648 66.84362 66.84891 66.85203 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 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.629415 0.424787 0.480920 0.278016 -0.772759 0.413563 -0.839736 0.491025 0.315338 0.320469 -0.585461 0.372796 -0.581471 0.345060 0.276271 -0.706822 0.401885 0.304643 -0.555333 0.265806 0.284657 0.976528 -0.481817 -0.343734 -0.455217 -0.00000 -4.2105 1.7622 0.6509 4.6106 -64.8441 -55.5223 -75.7041 -1.1650 0.0512 -3.3268 0.5127 9.8346 -10.3473 -1.1650 0.0512 -3.3268 -81.4003 17.5927 -7.1882 -7.3472 5.9353 -6.3355 16.2258 3.1039 3.8013 -16.6987 -1083.1629 -870.0783 -601.2218 71.0226 43.0046 -143.5791 -9.6458 -2.3599 -3.2260 -391.4086 -318.8571 -270.5458 -9.5567 -23.4970 14.9830 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-BF3/CONF52 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0322328 RMSD=2.597e-09 PG=C01 [X(B1F3H14O7)] 0 0.0649998941 1.9605504368 1.6241619448 0 0.7607896809 1.2071182258 1.688182533 0 0.3408340118 2.5998968162 0.8786627795 0 0.8315701828 -0.7700005584 1.6250067807 0 2.6379283973 -0.7412672703 -0.8013774244 0 2.0685646998 -1.5285926653 -1.0071536542 0 -1.9037570039 0.5981354344 0.9096883827 0 -0.8112371653 1.4724350655 1.3479581965 0 3.5477018686 -0.992604521 -0.9886185615 0 -2.7530512478 0.6102099898 1.35864528 0 1.5431251128 -0.1100919586 1.6897789441 0 2.085151973 -0.2648433984 0.8892909499 0 0.9819093351 1.2545842109 -1.9542905476 0 1.6768213488 0.63820784 -1.6610649331 0 0.151657911 0.7643130904 -1.8314467867 0 0.7057815224 3.3530437741 -0.3998730354 0 0.8813737327 2.6566654167 -1.0919352712 0 1.3330972028 4.0722490877 -0.5080527524 0 0.8376109785 -2.6805689772 -1.157632858 0 0.3357904391 -2.6499438552 -1.9793171818 0 0.1939289708 -2.4322856247 -0.4695850578 0 -1.7232839641 -0.630179004 0.1359982302 0 -0.7165022145 -1.4644137914 0.7870209616 0 -2.9011085728 -1.3377606553 0.0321056828 0 -1.1835158762 -0.3140599147 -1.1384643257 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.065,1.9606,1.6242;.7608,1.2071,1.6882;.3408,2.5999,.8787;.8316,-.77,1.625;2.6379,-.7413,-.8014;2.0686,-1.5286,-1.0072;-1.9038,.5981,.9097;-.8112,1.4724,1.348;3.5477,-.9926,-.9886;-2.7531,.6102,1.3586;1.5431,-.1101,1.6898;2.0852,-.2648,.8893;.9819,1.2546,-1.9543;1.6768,.6382,-1.6611;.1517,.7643,-1.8314;.7058,3.353,-.3999;.8814,2.6567,-1.0919;1.3331,4.0722,-.5081;.8376,-2.6806,-1.1576;.3358,-2.6499,-1.9793;.1939,-2.4323,-.4696;-1.7233,-.6302,.136;-.7165,-1.4644,.787;-2.9011,-1.3378,.0321;-1.1835,-.3141,-1.1385; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF5 #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 7H2O-BF3/ CONF52 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 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 820.5103969331 25 25 25 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) -0.0265406281 0.000000 1.027561 0.000000 1.020106 1.664787 0.000000 2.836113 1.979394 3.486267 0.000000 4.450059 3.676651 4.388913 3.025078 0.000000 4.807516 4.056997 4.856520 3.005642 0.993177 0.000000 2.498530 2.841957 3.007690 3.140938 5.034744 4.896590 0.000000 1.040354 1.630158 1.678891 2.793580 4.627836 4.779747 1.466315 0.000000 5.260890 4.446451 5.164960 3.775972 0.962246 1.573364 5.987690 5.525971 0.000000 3.136133 3.579382 3.709631 3.850382 5.962789 5.780957 0.960733 2.124662 6.912174 0.000000 2.544940 1.532023 3.073671 0.972618 2.793356 3.092196 3.604320 2.857316 3.459909 4.368709 0.000000 3.094096 2.135143 3.354027 1.538808 1.841440 2.279000 4.081243 3.408457 2.489022 4.939051 0.979041 0.000000 3.760909 3.649487 3.201010 4.114962 2.838139 3.134320 4.118297 3.763998 3.544809 5.033954 3.931481 3.407603 0.000000 3.890922 3.518555 3.476105 3.673659 1.888317 2.296973 4.408052 3.992567 2.571367 5.361269 3.435983 2.736156 0.974066 0.000000 3.657831 3.599293 3.278696 3.842326 3.083724 3.100227 3.430185 3.396648 3.915384 4.317148 3.885846 3.492846 0.971995 1.539823 0.000000 2.538968 2.994662 1.528094 4.595156 4.545083 5.104541 4.014245 2.982105 5.225686 4.751742 4.130508 4.080896 2.626022 3.147039 3.009648 0.000000 2.920313 3.137640 2.044178 4.373362 3.836125 4.351206 4.000125 3.196938 4.520747 4.837600 3.978793 3.729551 1.649120 2.242948 2.158787 0.997359 0.000000 3.257865 3.655128 2.252862 5.314965 4.995855 5.670930 4.955470 3.847334 5.548708 5.671586 4.729329 4.618282 3.186561 3.638712 3.753613 0.960460 1.596512 0.000000 5.465830 4.818576 5.681250 3.375410 2.670010 1.692614 4.747507 5.122902 3.197246 5.482129 3.900366 3.403232 4.017576 3.460057 3.576558 6.082439 5.337818 6.802059 0.000000 5.857905 5.339298 5.977366 4.095258 3.214098 2.281455 4.889984 5.420373 3.747617 5.595671 4.622853 4.120423 3.957706 3.565332 3.422414 6.218311 5.407884 6.953209 0.963290 0.000000 4.867998 4.268788 5.211738 2.749017 2.990445 2.149395 3.935242 4.422744 3.686444 4.613448 3.446123 3.181364 4.051947 3.611997 3.474867 5.808346 5.172748 6.603647 0.974362 1.531924 0.000000 3.482021 3.457681 3.904552 2.960401 4.462195 4.061042 1.462848 2.592617 5.401797 2.023327 3.654333 3.899372 3.903807 4.049563 3.054645 4.696124 4.369829 5.645272 3.526438 3.576842 2.700005 0.000000 3.611361 3.183012 4.200593 1.892342 3.781290 3.313575 2.383009 2.991439 4.643160 2.962828 2.784794 3.049376 4.218097 4.017728 3.546449 5.161347 4.802809 6.044229 2.770556 3.188327 1.828857 1.460612 0.000000 4.712886 4.756942 5.170300 4.097875 5.633066 5.080761 2.347883 3.741154 6.538208 2.361402 4.899619 5.171916 5.073840 5.265807 4.148605 5.932951 5.614809 6.891188 4.146883 4.030529 3.320984 1.377946 2.314831 0.000000 3.790085 3.752897 3.857925 3.450395 3.859996 3.473955 2.354947 3.084226 4.781976 3.090837 3.933845 3.846869 2.795583 3.059649 1.850892 4.190777 3.618168 5.096123 3.112184 2.910615 2.613739 1.419696 2.291050 2.316964 0.000000 BF3H14O7 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 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5661,-1.6537,1.1523;-1.381,-.7443,1.5934;-2.2551,-1.5251,.4111;.1555,.4401,1.9862;-.9927,2.677,.3042;-.0248,2.7782,.1061;.6939,-2.065,.1696;-.6541,-1.919,.7279;-1.3416,3.5581,.4712;1.2019,-2.8672,.3154;-.7984,.5686,2.1262;-1.0135,1.359,1.59;-1.6117,.7803,-1.7144;-1.5318,1.5249,-1.0915;-.719,.3979,-1.755;-3.0973,-1.1916,-.8196;-2.6576,-.4083,-1.2531;-4.0507,-1.0923,-.8787;1.633,2.5764,-.1694;1.8966,2.5035,-1.0931;1.8327,1.7017,.2106;1.5544,-.9488,-.2224;1.6269,.0108,.8764;2.8259,-1.3784,-.5346;.9565,-.2433,-1.2996; 0.7313482 0.6121007 0.4731362 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= 555 RedAO= T EigKep= 4.00D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 615 614 614 615 615 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.037862125323 -860.075823861635 -0.037961736313 -860.076017886480 -0.000194024844 -860.076293477715 -0.000275591236 -860.076307994945 -0.000014517230 -860.076309254567 -0.000001259622 -860.076309338565 -0.000000083998 -860.076309352076 -0.000000013511 -860.076309352151 -0.000000000075 -860.076309352174 -0.000000000024 -860.076309352 10 8.572750624139e+02 -3.681436243629e+03 1.143601015558e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1596.500S Mon Apr 24 23:41:22 2023 -24.64901 -24.64178 -24.63061 -19.19100 -19.15894 -19.15249 -19.15028 -19.14829 -19.13738 -19.13235 -6.84879 -1.19477 -1.15292 -1.14963 -1.09769 -1.05228 -1.04290 -1.03734 -1.03093 -1.02068 -1.01694 -0.60510 -0.59019 -0.58275 -0.57494 -0.56885 -0.55802 -0.55467 -0.54487 -0.52325 -0.49981 -0.49402 -0.46566 -0.45883 -0.43634 -0.43064 -0.42217 -0.41607 -0.41139 -0.40672 -0.39231 -0.39028 -0.38583 -0.36695 -0.36191 -0.35613 -0.35352 -0.34826 -0.34365 -0.33530 -0.33077 -0.01868 0.00369 0.01401 0.02599 0.03958 0.05846 0.06883 0.08001 0.08650 0.09737 0.11119 0.11501 0.12042 0.13211 0.13394 0.13606 0.13967 0.14998 0.15467 0.16555 0.16844 0.17195 0.18159 0.19388 0.19547 0.20374 0.21038 0.21603 0.21730 0.22346 0.22637 0.23008 0.23451 0.24628 0.24751 0.25066 0.25443 0.26204 0.27723 0.28138 0.28298 0.28677 0.29362 0.29786 0.30589 0.31174 0.32492 0.32826 0.33881 0.34812 0.35405 0.36124 0.39025 0.39678 0.40322 0.41259 0.42114 0.42302 0.42772 0.44695 0.45858 0.46930 0.47297 0.47611 0.48028 0.48893 0.50320 0.51125 0.52407 0.52555 0.52903 0.53412 0.55106 0.55862 0.56589 0.56977 0.57570 0.58508 0.58958 0.61560 0.62831 0.63518 0.64436 0.65014 0.65887 0.66810 0.67807 0.68659 0.71399 0.71618 0.73030 0.73624 0.74731 0.77447 0.78308 0.79002 0.81370 0.81901 0.83177 0.83484 0.84724 0.85027 0.85548 0.87359 0.89572 0.89893 0.90267 0.90983 0.92329 0.92798 0.94720 0.95304 0.95741 0.96305 0.97074 0.97900 0.98736 0.99731 1.00123 1.00875 1.01915 1.02895 1.03643 1.04664 1.06115 1.06460 1.07088 1.08859 1.09365 1.09676 1.10889 1.11456 1.11840 1.12621 1.14278 1.14475 1.15725 1.16370 1.17801 1.18363 1.19376 1.20690 1.21299 1.22706 1.24083 1.24922 1.25470 1.26589 1.28026 1.28269 1.29343 1.29633 1.31444 1.32531 1.33330 1.34139 1.34487 1.35701 1.36116 1.36873 1.37906 1.39061 1.40093 1.40796 1.41041 1.43103 1.44475 1.44833 1.47086 1.47361 1.49179 1.49969 1.51428 1.51690 1.53422 1.54091 1.55084 1.55562 1.56795 1.57154 1.59587 1.60398 1.61127 1.62205 1.63829 1.64688 1.65890 1.66210 1.67936 1.69602 1.71894 1.74055 1.74798 1.75547 1.77904 1.81262 1.81607 1.84344 1.84874 1.85369 1.88089 1.91375 1.91744 1.96170 1.98265 2.01182 2.01658 2.04459 2.10766 2.12404 2.14340 2.16993 2.18527 2.20051 2.22706 2.23578 2.24708 2.26750 2.31759 2.34799 2.36549 2.42746 2.52426 2.56313 2.59768 2.63498 2.66818 2.69851 2.71341 2.72491 2.73855 2.75512 2.76623 2.78487 2.80547 2.83788 2.85723 2.87500 2.91866 2.96571 2.97420 3.02252 3.02868 3.06353 3.11759 3.13360 3.16080 3.17977 3.19037 3.21145 3.22248 3.24685 3.26400 3.27435 3.30480 3.31006 3.32984 3.34404 3.35345 3.36570 3.38394 3.40481 3.41266 3.41747 3.42672 3.43488 3.44340 3.44864 3.46506 3.47904 3.48628 3.49198 3.50932 3.54614 3.55223 3.55956 3.57386 3.59903 3.64517 3.68631 3.76994 3.80313 3.81201 3.87886 3.90195 3.92387 3.95233 3.97411 3.99750 4.02397 4.04183 4.07100 4.08040 4.09859 4.12876 4.13502 4.14948 4.16278 4.17432 4.19662 4.22251 4.26085 4.28365 4.30522 4.32227 4.34393 4.35664 4.36370 4.38177 4.60570 4.60978 4.62324 4.64531 4.66415 4.68208 4.68508 4.69918 4.70790 4.71670 4.72173 4.73912 4.74667 4.76677 4.77287 4.82252 4.82603 4.85084 4.85735 4.86569 4.86959 4.87915 4.90542 4.91677 4.93971 4.95993 4.97781 4.99614 5.02525 5.04711 5.07005 5.07994 5.09146 5.10991 5.12193 5.13556 5.14562 5.15453 5.16662 5.17669 5.18166 5.19477 5.21525 5.22581 5.24354 5.24471 5.25278 5.28201 5.28882 5.30305 5.31703 5.33159 5.35827 5.36771 5.37692 5.38446 5.40299 5.40934 5.42062 5.42785 5.43845 5.44664 5.45830 5.46646 5.48826 5.50891 5.51610 5.53358 5.56458 5.57130 5.58273 5.58553 5.59046 5.60939 5.61992 5.63589 5.66857 5.70775 5.72815 5.74058 5.75270 5.76285 5.77838 5.81307 5.83286 5.84529 5.87702 5.89679 5.92490 6.10703 6.42641 6.49267 6.51005 6.53722 6.56512 6.62881 6.65344 6.65874 6.66290 6.67302 6.69690 6.71191 6.72048 6.73054 6.74083 6.75081 6.80085 6.87250 6.87557 6.91210 6.92360 6.93896 6.96335 6.97375 6.98520 7.00341 7.01410 7.03800 7.04769 7.06817 7.09093 7.09626 7.12796 7.13241 7.18439 7.22635 7.32957 7.38020 7.41375 7.44780 7.46708 7.68265 8.02201 8.07798 14.33843 14.34119 14.36720 14.36877 14.37965 14.38204 14.39215 14.39728 14.40234 14.41101 14.42067 14.42437 14.43350 14.43492 14.43655 14.45696 14.45976 14.46808 14.48045 14.49229 14.57816 14.64008 14.65354 14.65635 14.66544 14.67032 14.68384 14.82881 14.85144 14.97361 15.01407 15.02155 15.05619 15.06868 15.07928 16.01345 19.35645 19.35652 19.37091 19.38399 19.39392 19.39841 19.41046 19.44907 19.46178 19.48112 19.53626 19.57010 19.58990 19.65157 19.68876 49.98145 50.00638 50.00854 50.03699 50.04653 50.05709 50.17064 66.98791 67.06520 67.10365 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 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.777128 0.518679 0.523337 0.286471 -0.731988 0.464076 -0.885160 0.608171 0.271035 0.242031 -0.641127 0.366489 -0.663782 0.346054 0.321006 -0.717264 0.469620 0.242281 -0.579285 0.240995 0.306298 1.263740 -0.501929 -0.460232 -0.512388 -0.00000 -4.2492 1.7070 0.7053 4.6333 -64.3841 -55.1949 -74.6161 -0.7543 0.0351 -3.2115 0.3476 9.5368 -9.8844 -0.7543 0.0351 -3.2115 -80.0052 17.7016 -6.4427 -7.7695 5.8642 -5.9836 15.0522 2.8761 3.9123 -16.1382 -1084.2355 -867.7979 -592.8239 71.6242 42.4817 -136.2449 -8.8730 -3.5572 -3.6604 -386.9394 -315.3659 -269.3834 -9.0730 -22.8322 14.7541 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-BF3/ CONF52 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0763094 RMSD=2.718e-09 Dipole=1.5853274,0.8993904,-0.0269952 Quadrupole=2.5849213,0.9727846,-3.5577059,-1.358884,-5.6081769,3.8403316 PG=C01 [X(B1F3H14O7)] 0 0.0649998941 1.9605504368 1.6241619448 0 0.7607896809 1.2071182258 1.688182533 0 0.3408340118 2.5998968162 0.8786627795 0 0.8315701828 -0.7700005584 1.6250067807 0 2.6379283973 -0.7412672703 -0.8013774244 0 2.0685646998 -1.5285926653 -1.0071536542 0 -1.9037570039 0.5981354344 0.9096883827 0 -0.8112371653 1.4724350655 1.3479581965 0 3.5477018686 -0.992604521 -0.9886185615 0 -2.7530512478 0.6102099898 1.35864528 0 1.5431251128 -0.1100919586 1.6897789441 0 2.085151973 -0.2648433984 0.8892909499 0 0.9819093351 1.2545842109 -1.9542905476 0 1.6768213488 0.63820784 -1.6610649331 0 0.151657911 0.7643130904 -1.8314467867 0 0.7057815224 3.3530437741 -0.3998730354 0 0.8813737327 2.6566654167 -1.0919352712 0 1.3330972028 4.0722490877 -0.5080527524 0 0.8376109785 -2.6805689772 -1.157632858 0 0.3357904391 -2.6499438552 -1.9793171818 0 0.1939289708 -2.4322856247 -0.4695850578 0 -1.7232839641 -0.630179004 0.1359982302 0 -0.7165022145 -1.4644137914 0.7870209616 0 -2.9011085728 -1.3377606553 0.0321056828 0 -1.1835158762 -0.3140599147 -1.1384643257