Gaussian 16 GINC-CIBELES2-163 LAMSABHI Optimization 5H2O-BF3/ CONF51 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.5831,1.6312,-1.077;2.15,1.3252,.1468;2.9077,1.1094,-.4022;.4675,-1.9805,2.1717;-.2435,-1.4813,1.7472;2.2519,.782,.9807;.7007,-2.6431,1.5163;.0588,.8741,-1.1197;.9244,1.0651,-.5725;-2.0119,2.5092,-.9905;-2.5535,2.0383,-1.6318;-2.3901,2.2827,-.1355;2.4402,-.1735,2.2496;1.7494,-.8785,2.265;2.4125,.2496,3.1094;-.6552,-.4554,-.8434;.2918,-1.4442,-.9398;-1.1879,-.3875,.4599;-1.6693,-.5653,-1.7609; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070921/Gau-3472.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070921/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF51/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 5H2O-BF3/ CONF51 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 14 13 9 16 11 12 14 15 17 18 19 0.9935 1.6792 0.9603 1.0004 1.4447 0.9669 0.9607 1.693 1.5996 1.0418 1.5342 0.9625 0.9619 0.9872 0.9587 1.3725 1.4095 1.372 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 8 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 1 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 10 6 9 9 7 14 14 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 161.8827 105.9139 110.1359 113.8034 103.5967 104.1771 107.6207 112.0003 110.6027 116.8037 100.8722 104.9093 104.8154 110.8888 116.3872 106.3157 106.8899 107.4966 107.034 111.1268 113.91 110.0516 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 A23 A24 A25 A26 A27 A28 2 2 4 2 2 4 6 9 14 6 9 14 13 8 13 13 8 13 16 4 1 16 4 1 -1 -1 -1 -2 -2 -2 178.4481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.0243 173.6658 176.1574 181.5749 179.4847 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 10 10 8 8 3 3 6 6 3 3 9 9 5 5 7 7 1 1 1 9 9 9 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 10 8 8 10 10 8 8 8 8 13 13 13 13 13 13 13 13 16 16 16 16 16 16 11 9 16 11 12 1 16 1 16 14 15 14 15 6 15 6 15 17 18 19 17 18 19 12 -142.2626 -10.082 -44.6814 64.0171 -131.602 98.4932 109.8579 -20.0469 -110.3159 127.382 9.3215 -112.9805 -30.7724 95.05 77.9077 -156.2698 179.1507 -61.4648 56.7368 -51.1833 68.2011 -173.5973 108.772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 267 A 258 A 404 267 556.5920824305 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.46D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 35 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00125 0.00171 0.00300 0.00556 0.00742 0.00919 0.01040 0.01826 0.02060 0.02150 0.02523 0.03545 0.03707 0.04248 0.04943 0.05893 0.06985 0.07234 0.07852 0.08330 0.09281 0.10267 0.10589 0.11475 0.12235 0.12638 0.13131 0.14393 0.15821 0.19421 0.21079 0.23673 0.25237 0.26592 0.32048 0.36660 0.40741 0.44383 0.46042 0.48308 0.49656 0.50351 0.51421 0.55005 0.55165 0.55385 0.55649 0.55759 0.62970 2.54975 -6.32580197e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 1.87421 3.22195 1.81850 1.88056 2.85794 1.83600 1.82278 3.24103 3.12547 1.93571 2.91012 1.83148 1.81925 1.86834 1.81630 2.60531 2.66775 2.62573 2.71338 1.85673 2.00939 2.01641 1.80010 1.83055 1.94184 1.96774 1.92556 2.04437 1.66628 2.11689 1.85397 1.92357 2.15985 1.86888 1.87558 1.87941 1.84201 1.93280 1.99771 1.92962 3.07172 3.17130 2.96583 3.05511 3.15509 3.16377 -2.80745 -0.48528 0.01258 1.98038 -2.00951 1.99865 2.09503 -0.18000 -2.05616 1.97760 0.15424 -2.09518 -0.68522 1.67581 1.21673 -2.70541 2.91099 -1.28936 0.77211 -1.08974 0.99310 3.05457 2.17881 -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 -0.00002 -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 -0.00000 0.00001 -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 0.00002 -0.00001 -0.00001 0.00004 0.00000 0.00000 -0.00005 -0.00007 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00004 0.00006 -0.00003 -0.00003 0.00005 0.00008 0.00007 -0.00002 -0.00004 -0.00006 -0.00003 -0.00007 -0.00006 -0.00002 -0.00002 -0.00002 0.00004 0.00020 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00004 -0.00003 -0.00007 -0.00001 -0.00004 -0.00004 0.00009 0.00013 0.00011 -0.00006 -0.00019 -0.00024 -0.00055 -0.00041 -0.00074 -0.00059 0.00024 -0.00004 0.00041 0.00013 -0.00015 0.00019 -0.00023 0.00011 0.00040 0.00039 0.00035 0.00023 0.00023 0.00018 -0.00004 -0.00000 0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 0.00006 -0.00004 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00004 -0.00004 -0.00001 -0.00004 -0.00002 -0.00002 0.00002 -0.00009 0.00000 -0.00005 -0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00008 -0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00004 -0.00001 0.00005 0.00003 -0.00008 -0.00012 0.00014 0.00006 -0.00012 -0.00013 -0.00006 0.00008 0.00002 0.00016 0.00010 0.00008 0.00004 0.00002 -0.00014 -0.00009 -0.00014 -0.00009 0.00006 0.00003 0.00002 -0.00005 -0.00008 -0.00009 0.00001 0.00000 0.00006 -0.00001 0.00000 0.00005 0.00000 0.00000 0.00001 -0.00011 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 0.00010 -0.00007 -0.00004 0.00001 0.00006 0.00005 0.00000 -0.00014 -0.00005 -0.00009 -0.00009 -0.00007 -0.00005 -0.00000 -0.00002 0.00001 0.00028 0.00001 0.00001 -0.00006 0.00002 -0.00001 0.00006 -0.00003 -0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00025 -0.00001 -0.00031 -0.00037 -0.00061 -0.00033 -0.00072 -0.00043 0.00034 0.00004 0.00045 0.00015 -0.00029 0.00010 -0.00037 0.00002 0.00046 0.00042 0.00037 0.00018 0.00015 0.00010 -0.00003 1.87421 3.22201 1.81850 1.88056 2.85798 1.83601 1.82278 3.24104 3.12536 1.93570 2.91011 1.83148 1.81925 1.86834 1.81629 2.60527 2.66786 2.62566 2.71334 1.85674 2.00945 2.01646 1.80010 1.83042 1.94179 1.96765 1.92547 2.04430 1.66623 2.11689 1.85394 1.92358 2.16013 1.86889 1.87558 1.87936 1.84203 1.93279 1.99777 1.92959 3.07169 3.17128 2.96584 3.05509 3.15510 3.16377 -2.80720 -0.48529 0.01227 1.98001 -2.01012 1.99832 2.09431 -0.18043 -2.05583 1.97765 0.15469 -2.09502 -0.68551 1.67592 1.21637 -2.70539 2.91145 -1.28894 0.77248 -1.08956 0.99325 3.05467 2.17878 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.001604 0.000405 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.885654e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 14 13 9 16 11 12 14 15 17 18 19 0.9918 1.705 0.9623 0.9951 1.5124 0.9716 0.9646 1.7151 1.6539 1.0243 1.54 0.9692 0.9627 0.9887 0.9611 1.3787 1.4117 1.3895 -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 8 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 1 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 10 6 9 9 7 14 14 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 155.4651 106.3827 115.1296 115.532 103.1382 104.8831 111.2594 112.743 110.3264 117.1339 95.4707 121.2886 106.2244 110.2123 123.7504 107.079 107.4626 107.6825 105.5395 110.7413 114.4606 110.559 -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 A23 A24 A25 A26 A27 2 2 4 2 2 6 9 14 6 9 13 8 13 13 8 16 4 1 16 4 -1 -1 -1 -2 -2 175.9968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.7024 169.9295 175.0448 180.7735 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 10 10 8 8 3 3 6 6 3 3 9 9 5 5 7 7 1 1 1 9 9 9 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 10 10 8 8 8 8 13 13 13 13 13 13 13 13 16 16 16 16 16 16 9 16 11 12 1 16 1 16 14 15 14 15 6 15 6 15 17 18 19 17 18 19 -160.8551 -27.8046 0.7209 113.4673 -115.1362 114.514 120.0366 -10.3132 -117.8095 113.3084 8.8373 -120.0448 -39.2604 96.0171 69.7137 -155.0088 166.7873 -73.8748 44.2387 -62.4375 56.9004 175.0138 -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) -0.0174547249 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.5831,1.6312,-1.077;2.15,1.3252,.1468;2.9077,1.1094,-.4022;.4675,-1.9805,2.1717;-.2435,-1.4813,1.7473;2.2519,.782,.9807;.7007,-2.6431,1.5162;.0588,.8741,-1.1197;.9244,1.0651,-.5725;-2.0119,2.5092,-.9905;-2.5535,2.0383,-1.6318;-2.3901,2.2827,-.1355;2.4402,-.1735,2.2496;1.7494,-.8785,2.265;2.4125,.2496,3.1094;-.6552,-.4554,-.8433;.2918,-1.4442,-.9398;-1.1879,-.3875,.4599;-1.6693,-.5653,-1.7609; 0.000000 3.010253 0.000000 3.593586 0.960281 0.000000 4.970127 4.225962 4.703973 0.000000 4.216577 4.020815 4.611119 0.966868 0.000000 3.604523 1.000389 1.565160 3.497693 3.455003 0.000000 5.161630 4.441078 4.757388 0.960698 1.514761 3.797889 0.000000 0.993528 2.486136 2.947307 4.375983 3.722772 3.038050 4.441947 0.000000 1.687555 1.444691 1.991087 4.124902 3.637224 2.062648 4.261831 1.041768 0.000000 1.679188 4.473989 5.148586 6.025272 5.152330 5.004817 6.339357 2.641587 3.298804 0.000000 2.087069 5.078899 5.674497 6.304252 5.398311 5.612046 6.512682 2.905468 3.763698 0.962530 0.000000 2.139190 4.648613 5.432793 5.627112 4.724502 5.004642 6.045240 2.991691 3.558091 0.961921 1.524880 0.000000 4.843983 2.598478 2.982714 2.676380 3.027394 1.599573 3.108457 4.256893 3.434517 6.125049 6.700361 5.920682 0.000000 4.786268 3.082809 3.522470 1.692995 2.145435 2.158548 2.184920 4.169669 3.536867 6.018447 6.496739 5.735120 0.987219 0.000000 5.329999 3.162741 3.649153 3.104147 3.450473 2.200204 3.719678 4.880130 4.054109 6.441249 7.095043 6.142342 0.958721 1.557410 0.000000 2.100889 3.467062 3.916376 3.560436 2.816589 3.648205 3.491691 1.534234 2.209215 3.263621 3.231686 3.317896 4.384930 3.952569 5.052948 0.000000 3.200356 3.507639 3.695037 3.162223 2.740080 3.533558 2.763433 2.336918 2.613749 4.575888 4.549969 4.661479 4.050025 3.565826 4.874686 1.372496 0.000000 2.608194 3.764671 4.444973 2.864999 1.935370 3.670232 3.125737 2.375063 2.763597 3.342635 3.482011 2.988293 4.051165 3.482365 4.515346 1.409514 2.294564 0.000000 2.544021 4.669130 5.059657 4.693985 3.896003 4.970608 4.546791 2.338676 3.286036 3.188046 2.752683 3.357478 5.755492 5.290834 6.406626 1.371969 2.300527 2.279278 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.6778,1.1825,.0207;1.0949,2.1299,-.6696;1.3381,2.2989,-1.5831;2.3453,-1.6301,.7993;1.4148,-1.5009,1.028;1.8825,1.6722,-.2562;2.3089,-2.0955,-.0404;-1.0076,.8045,-.6079;-.124,1.3563,-.6145;-2.9032,1.3069,1.162;-3.5294,.6569,.8276;-2.5397,.9105,1.9596;3.1476,.8766,.3141;2.9183,-.0665,.4943;3.5373,1.2179,1.1208;-.8754,-.711,-.4088;.0487,-1.154,-1.3218;-.4301,-.9278,.9109;-2.1261,-1.2492,-.5776; 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1.4490938 0.7188055 0.5726438 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.47D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 2.79647773e-01 1.00189621e+00 6.62068024e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 0.001416726 -0.001503695 -0.000062899 0.000349282 0.001004462 0.000756015 0.002890699 0.000252900 -0.001375354 0.002096409 0.000827021 0.002245366 -0.004375950 0.002312753 -0.002938834 0.000718676 0.000161407 -0.000305361 0.000372358 -0.003214911 -0.002404432 0.000632520 0.003157320 -0.000148510 -0.003282685 -0.001389009 -0.001669485 0.002267800 0.001039377 -0.000277367 -0.002526134 -0.001332039 -0.002572111 -0.001818554 -0.000055436 0.002843436 0.001000808 0.000865623 -0.001244229 -0.001261669 -0.001726798 0.001257493 0.000820199 0.000834191 0.003419171 0.001085581 0.001367852 -0.003187128 0.006071598 -0.005118861 0.002116421 -0.000615871 0.000395591 0.008612793 -0.005841793 0.002122252 -0.005064981 0.008612793 0.002571949 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.067813679163 -707.067813984794 -0.000000305631 -707.067813980985 0.000000003809 -707.067813991237 -0.000000010251 -707.067813991291 -0.000000000055 -707.067813991300 -0.000000000008 -707.067813991 6 7.049447352489e+02 -2.788600476995e+03 8.215945896213e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9085.200S Fri Apr 21 22:33:27 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.470817 -0.707689 0.273793 -0.569145 0.304971 0.461988 0.262353 -0.863301 0.574297 -0.546459 0.287571 0.282021 -0.716027 0.441130 0.278693 0.847144 -0.321005 -0.410018 -0.351133 -0.00000 -24.65343 -24.65095 -24.64822 -19.18618 -19.16970 -19.15510 -19.14039 -19.13831 -6.87476 -1.21097 -1.16817 -1.16521 -1.08577 -1.05773 -1.04567 -1.03328 -1.01958 -0.61656 -0.59815 -0.57654 -0.56965 -0.55416 -0.54821 -0.53552 -0.51199 -0.50453 -0.46156 -0.44112 -0.43837 -0.42802 -0.41990 -0.40517 -0.40370 -0.39472 -0.38386 -0.37803 -0.37543 -0.36122 -0.35401 -0.34061 -0.33162 -0.01976 -0.00165 0.02303 0.03505 0.05316 0.06174 0.07787 0.10027 0.10984 0.11661 0.12558 0.13370 0.13970 0.14102 0.14958 0.15834 0.16145 0.17614 0.18081 0.18542 0.19075 0.20016 0.20740 0.21105 0.22825 0.23598 0.23995 0.25624 0.25947 0.26791 0.27722 0.27822 0.28386 0.29445 0.30207 0.31237 0.31711 0.32912 0.33933 0.34768 0.35224 0.36054 0.37175 0.37839 0.40193 0.41397 0.45290 0.46381 0.47366 0.48131 0.48733 0.49714 0.50120 0.52109 0.54914 0.55441 0.56488 0.56620 0.57689 0.60693 0.62071 0.63626 0.67238 0.74756 0.89376 0.90183 0.92465 0.93790 0.94884 0.96020 0.97252 0.98694 1.00311 1.01253 1.02486 1.03430 1.06092 1.06954 1.07826 1.09133 1.14094 1.22968 1.24530 1.25141 1.25673 1.27201 1.28409 1.30583 1.30994 1.33128 1.33998 1.34993 1.35562 1.37491 1.39101 1.39292 1.40970 1.42105 1.42971 1.44152 1.45042 1.46408 1.47319 1.49024 1.49801 1.52357 1.55094 1.58941 1.60649 1.62062 1.63723 1.68724 1.71742 1.74390 1.76834 1.78761 1.86170 1.95579 1.96288 1.97183 2.00597 2.01457 2.02415 2.03405 2.07493 2.08902 2.18728 2.21217 2.27014 2.27785 2.30185 2.33658 2.37448 2.39289 2.46267 2.49829 2.50670 2.58489 2.59908 2.67816 2.70606 2.72988 2.74890 2.82702 3.07157 3.08928 3.09548 3.10799 3.12074 3.14927 3.16093 3.20153 3.22035 3.23952 3.27558 3.28672 3.29081 3.33235 3.41941 3.62871 3.65365 3.66546 3.72509 3.75077 3.77250 3.78972 3.79692 3.81839 3.81967 3.83741 3.85449 3.85882 3.87292 3.88521 3.88951 3.90674 3.96184 3.98231 4.07712 4.24667 4.27226 4.37554 4.63046 4.65511 4.95176 4.95773 4.96993 5.00171 5.03238 5.31086 5.33065 5.37671 5.40330 5.44796 5.58599 5.60324 5.64246 5.65468 5.74827 6.28924 6.31309 6.36121 6.36768 6.41908 6.43554 6.50743 6.58435 6.63775 14.53409 49.83800 49.85423 49.87652 49.90492 49.92752 66.82036 66.83235 66.84370 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.472477 -0.713546 0.279382 -0.578451 0.301900 0.449610 0.270462 -0.835963 0.582533 -0.559328 0.287977 0.278472 -0.716232 0.434991 0.284347 0.848638 -0.335192 -0.383831 -0.368245 -0.00000 2.20371424e-01 1.26540386e+00 6.42636597e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5601 3.2163 1.6334 3.6506 -48.5181 -54.8453 -49.4889 1.6042 -6.1264 0.5041 2.4327 -3.8945 1.4618 1.6042 -6.1264 0.5041 -3.9015 1.3673 9.2166 9.9026 12.8802 34.0042 -2.2377 16.5954 -10.2879 0.9714 -1314.5347 -599.7962 -186.2331 78.5982 -3.1409 25.1755 -12.7278 -28.4722 3.9172 -348.1827 -187.2958 -108.9668 53.9039 -37.1566 3.0093 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -707.067814 5.457E-9 9.075E-6 4.5590457,-1.3878887,-3.171157,-3.2842184,-0.1485366,1.2392775 C01 [X(B1F3H10O5)] 0.4133155 1.2484262 0.5774033 0.000010856 0.000001472 -0.000000547 -0.000003216 0.000008605 -0.000003380 0.000000678 -0.000003037 0.000001504 -0.000010807 -0.000008477 0.000001068 0.000006462 0.000001652 0.000000610 0.000003753 -0.000010763 0.000007796 0.000002130 0.000001139 -0.000001098 -0.000005113 -0.000011510 0.000000661 -0.000000145 0.000005143 0.000001836 -0.000003654 0.000001143 0.000002134 0.000002537 0.000000169 -0.000001417 -0.000001140 -0.000000064 -0.000002116 -0.000001677 0.000011328 -0.000002933 0.000000386 0.000005653 0.000000514 -0.000001991 -0.000007640 0.000003090 -0.000015538 -0.000005873 -0.000046292 0.000000357 0.000003495 0.000002210 -0.000003489 0.000006876 0.000021743 0.000019611 0.000000688 0.000014617 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.583,1.6342,-1.1086;2.1363,1.3626,.2595;2.9465,1.3211,-.2581;.6124,-2.0969,1.9816;-.1434,-1.5503,1.7093;2.2945,.812,1.0732;.7929,-2.6278,1.1968;.0235,.8518,-1.0477;.8695,1.0479,-.5043;-2.0672,2.4288,-1.3779;-2.5696,1.623,-1.5718;-2.5345,2.8714,-.662;2.5406,-.2463,2.3201;1.8787,-.9797,2.2814;2.6126,.0206,3.2407;-.7716,-.4139,-.677;.0499,-1.4985,-.8994;-1.1161,-.3192,.6887;-1.9115,-.3832,-1.471; Gaussian 16 GINC-CIBELES2-163 LAMSABHI Optimization 5H2O-BF3/ CONF51 gas EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.583,1.6342,-1.1086;2.1363,1.3626,.2595;2.9465,1.3211,-.2581;.6124,-2.0969,1.9816;-.1434,-1.5503,1.7093;2.2945,.812,1.0732;.7929,-2.6278,1.1968;.0235,.8518,-1.0477;.8695,1.0479,-.5043;-2.0672,2.4288,-1.3779;-2.5696,1.623,-1.5718;-2.5345,2.8714,-.662;2.5406,-.2463,2.3201;1.8787,-.9797,2.2814;2.6126,.0206,3.2407;-.7716,-.4139,-.677;.0499,-1.4985,-.8994;-1.1161,-.3192,.6887;-1.9115,-.3832,-1.471; Optimization 5H2O-BF3/ CONF51 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF51/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 14 13 9 16 11 12 14 15 17 18 19 0.9918 1.705 0.9623 0.9951 1.5124 0.9716 0.9646 1.7151 1.6539 1.0243 1.54 0.9692 0.9627 0.9887 0.9611 1.3787 1.4117 1.3895 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 1 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 10 6 9 9 7 14 14 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 155.4651 106.3827 115.1296 115.532 103.1382 104.8831 111.2594 112.743 110.3264 117.1339 95.4707 121.2886 106.2244 110.2123 123.7504 107.079 107.4626 107.6825 105.5395 110.7413 114.4606 110.559 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A23 A24 A25 A26 A27 A28 2 2 4 2 2 4 6 9 14 6 9 14 13 8 13 13 8 13 16 4 1 16 4 1 -1 -1 -1 -2 -2 -2 175.9968 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.7024 169.9295 175.0448 180.7735 181.2705 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 10 10 8 8 3 3 6 6 3 3 9 9 5 5 7 7 1 1 1 9 9 9 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 10 8 8 10 10 8 8 8 8 13 13 13 13 13 13 13 13 16 16 16 16 16 16 11 9 16 11 12 1 16 1 16 14 15 14 15 6 15 6 15 17 18 19 17 18 19 12 -160.8551 -27.8046 0.7209 113.4673 -115.1362 114.514 120.0366 -10.3132 -117.8095 113.3084 8.8373 -120.0448 -39.2604 96.0171 69.7137 -155.0088 166.7873 -73.8748 44.2387 -62.4375 56.9004 175.0138 124.8364 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00060 0.00080 0.00094 0.00189 0.00306 0.00531 0.00559 0.00617 0.01127 0.01431 0.01511 0.01599 0.01724 0.01961 0.02102 0.02398 0.02738 0.02872 0.03181 0.03696 0.03720 0.04486 0.04637 0.06084 0.07088 0.07450 0.08461 0.09682 0.10231 0.10590 0.12762 0.13113 0.14431 0.18377 0.22454 0.24751 0.28931 0.32077 0.36578 0.38489 0.41096 0.43011 0.45362 0.46060 0.49754 0.51109 0.53228 0.53911 0.53928 0.54332 2.18064 Angle between quadratic step and forces= 75.25 degrees. 1 2 0.00053643 0.00000032 0.00000019 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 1.87421 3.22195 1.81850 1.88056 2.85794 1.83600 1.82278 3.24103 3.12547 1.93571 2.91012 1.83148 1.81925 1.86834 1.81630 2.60531 2.66775 2.62573 2.71338 1.85673 2.00939 2.01641 1.80010 1.83055 1.94184 1.96774 1.92556 2.04437 1.66628 2.11689 1.85397 1.92357 2.15985 1.86888 1.87558 1.87941 1.84201 1.93280 1.99771 1.92962 3.07172 3.17130 2.96583 3.05511 3.15509 3.16377 -2.80745 -0.48528 0.01258 1.98038 -2.00951 1.99865 2.09503 -0.18000 -2.05616 1.97760 0.15424 -2.09518 -0.68522 1.67581 1.21673 -2.70541 2.91099 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-0.00016 -0.00016 -0.00005 -0.00012 -0.00004 -0.00001 -0.00003 0.00014 0.00070 -0.00001 -0.00002 -0.00009 0.00008 -0.00002 0.00005 -0.00000 -0.00004 -0.00002 0.00003 -0.00014 0.00004 -0.00002 0.00093 0.00057 -0.00084 -0.00090 -0.00103 -0.00068 -0.00077 -0.00043 0.00087 -0.00001 0.00055 -0.00033 -0.00032 0.00075 -0.00058 0.00048 0.00048 0.00040 0.00039 0.00009 0.00000 -0.00000 -0.00003 1.87418 3.22238 1.81851 1.88058 2.85788 1.83600 1.82278 3.24123 3.12529 1.93575 2.91012 1.83148 1.81925 1.86832 1.81629 2.60530 2.66788 2.62560 2.71315 1.85668 2.00924 2.01638 1.80009 1.83013 1.94168 1.96758 1.92551 2.04425 1.66624 2.11688 1.85394 1.92370 2.16055 1.86887 1.87555 1.87932 1.84209 1.93278 1.99776 1.92962 3.07169 3.17128 2.96586 3.05497 3.15513 3.16374 -2.80652 -0.48471 0.01175 1.97948 -2.01053 1.99796 2.09426 -0.18043 -2.05529 1.97760 0.15479 -2.09550 -0.68554 1.67656 1.21615 -2.70493 2.91147 -1.28896 0.77250 -1.08965 0.99310 3.05457 2.17877 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.001865 0.000537 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.704993e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 555.0106720078 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0173338741 0.000000 3.056074 0.000000 3.643960 0.962311 0.000000 4.989856 4.154023 4.706042 0.000000 4.274942 3.972914 4.654373 0.971572 0.000000 3.703503 0.995149 1.567346 3.480869 3.453779 0.000000 5.037111 4.313558 4.727447 0.964574 1.516702 3.755362 0.000000 0.991789 2.536366 3.063883 4.268213 3.660491 3.107554 4.211570 0.000000 1.678815 1.512355 2.109347 4.016872 3.560458 2.138904 4.050992 1.024336 0.000000 1.704980 4.635401 5.255298 6.240822 5.391262 5.257969 6.354433 2.639546 3.360669 0.000000 2.039936 5.056316 5.678387 6.048839 5.169357 5.595786 6.086116 2.755672 3.646543 0.969178 0.000000 2.353437 4.994132 5.710303 6.447826 5.558059 5.529077 6.690879 3.281915 3.864821 0.962704 1.545148 0.000000 5.004887 2.645444 3.044460 2.693927 3.045826 1.653925 3.160373 4.345497 3.527755 6.485617 6.689912 6.661006 0.000000 4.937998 3.104965 3.589260 1.715080 2.177483 2.200655 2.252018 4.228279 3.590215 6.370084 6.434876 6.555137 0.988680 0.000000 5.633111 3.303883 3.747561 3.173315 3.522519 2.329295 3.808259 5.077824 4.256652 7.002278 7.251414 7.060504 0.961142 1.568263 0.000000 2.101482 3.533915 4.124304 3.437450 2.716813 3.737253 3.295539 1.539967 2.204453 3.201640 2.860429 3.728373 4.470075 4.012011 5.195211 0.000000 3.202765 3.725787 4.092851 2.995704 2.616393 3.777244 2.494265 2.355089 2.704003 4.487169 4.130070 5.082434 4.258694 3.705478 5.100481 1.378670 0.000000 2.707478 3.686524 4.482356 2.796220 1.871724 3.613782 3.038404 2.384345 2.689739 3.567546 3.315859 3.743842 4.004707 3.455577 4.531113 1.411715 2.296132 0.000000 2.442517 4.735660 5.289200 4.607255 3.821403 5.058819 4.412405 2.334230 3.273531 2.817810 2.113742 3.410973 5.849117 5.366686 6.544501 1.389476 2.327611 2.302447 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.6955,1.2066,-.0576;1.163,2.1859,-.5156;1.4268,2.5579,-1.363;2.3481,-1.6629,.5032;1.4587,-1.5259,.8696;1.969,1.7363,-.1433;2.1707,-2.0061,-.3806;-.9613,.802,-.5876;-.0954,1.3477,-.5459;-3.1815,1.2173,.7781;-3.3788,.2803,.6279;-3.2185,1.3505,1.7308;3.2804,.8602,.3548;3.0422,-.0961,.4341;3.8109,1.0838,1.1244;-.8562,-.7057,-.292;-.0425,-1.2607,-1.2568;-.2835,-.8525,.9899;-2.1627,-1.1786,-.2998; 1.4490938 0.7188055 0.5726438 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.47D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.067813991313 -707.067813991 1 7.049447379680e+02 -2.788600486933e+03 8.215945968403e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.73D+01 9.81D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 2.36D+00 1.83D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 2.40D-02 1.76D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 8.53D-05 9.52D-04. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.50D-07 3.92D-05. 41 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.38D-10 9.60D-07. 4 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.09D-13 3.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 330 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.505 0.413 56.201 -1.028 0.291 50.664 70.096 1.159 64.672 -1.001 1.342 65.094 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2130.200S Fri Apr 21 22:37:54 2023 -24.65343 -24.65095 -24.64822 -19.18618 -19.16970 -19.15510 -19.14039 -19.13831 -6.87476 -1.21097 -1.16817 -1.16521 -1.08577 -1.05773 -1.04567 -1.03328 -1.01958 -0.61656 -0.59815 -0.57654 -0.56965 -0.55416 -0.54821 -0.53552 -0.51199 -0.50453 -0.46156 -0.44112 -0.43837 -0.42802 -0.41990 -0.40517 -0.40370 -0.39472 -0.38386 -0.37803 -0.37543 -0.36122 -0.35401 -0.34061 -0.33162 -0.01976 -0.00165 0.02303 0.03505 0.05316 0.06174 0.07787 0.10027 0.10984 0.11661 0.12558 0.13370 0.13970 0.14102 0.14958 0.15834 0.16145 0.17614 0.18081 0.18542 0.19075 0.20016 0.20740 0.21105 0.22825 0.23598 0.23995 0.25624 0.25947 0.26791 0.27722 0.27822 0.28386 0.29445 0.30207 0.31237 0.31711 0.32912 0.33933 0.34768 0.35224 0.36054 0.37175 0.37839 0.40193 0.41397 0.45290 0.46381 0.47366 0.48131 0.48733 0.49714 0.50120 0.52109 0.54914 0.55441 0.56488 0.56620 0.57689 0.60693 0.62071 0.63626 0.67238 0.74756 0.89376 0.90183 0.92465 0.93790 0.94884 0.96020 0.97252 0.98694 1.00311 1.01253 1.02486 1.03430 1.06092 1.06954 1.07826 1.09133 1.14094 1.22968 1.24530 1.25141 1.25673 1.27201 1.28409 1.30583 1.30994 1.33128 1.33998 1.34993 1.35562 1.37491 1.39101 1.39292 1.40970 1.42105 1.42971 1.44152 1.45042 1.46408 1.47319 1.49024 1.49801 1.52357 1.55094 1.58941 1.60649 1.62062 1.63723 1.68724 1.71742 1.74390 1.76834 1.78761 1.86170 1.95579 1.96288 1.97183 2.00597 2.01457 2.02415 2.03405 2.07493 2.08902 2.18728 2.21217 2.27014 2.27785 2.30185 2.33658 2.37448 2.39289 2.46267 2.49829 2.50670 2.58489 2.59908 2.67816 2.70606 2.72988 2.74890 2.82702 3.07157 3.08928 3.09548 3.10799 3.12074 3.14927 3.16093 3.20153 3.22035 3.23952 3.27558 3.28672 3.29081 3.33235 3.41941 3.62871 3.65365 3.66546 3.72509 3.75077 3.77250 3.78972 3.79692 3.81839 3.81967 3.83741 3.85449 3.85882 3.87292 3.88521 3.88951 3.90674 3.96184 3.98231 4.07712 4.24667 4.27226 4.37554 4.63046 4.65511 4.95176 4.95773 4.96993 5.00171 5.03238 5.31086 5.33065 5.37671 5.40330 5.44796 5.58599 5.60324 5.64246 5.65468 5.74827 6.28924 6.31309 6.36121 6.36768 6.41908 6.43554 6.50743 6.58435 6.63775 14.53409 49.83800 49.85423 49.87652 49.90492 49.92752 66.82036 66.83235 66.84370 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.472477 -0.713546 0.279382 -0.578451 0.301900 0.449610 0.270462 -0.835963 0.582533 -0.559329 0.287977 0.278472 -0.716232 0.434991 0.284347 0.848638 -0.335192 -0.383831 -0.368245 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F 0.015446 -0.006090 0.219047 0.007121 0.003106 0.848638 -0.335192 -0.383831 -0.368245 0.00000 2.20371365e-01 1.26540382e+00 6.42636424e-01 6.45045461e+01 4.13294355e-01 5.62005142e+01 -1.02812158e+00 2.91172645e-01 5.06644861e+01 -0.9453 0.0007 0.0009 0.0012 2.2655 3.1597 27.6369 40.0311 52.5704 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6303 40.0279 52.5695 62.3375 67.4541 90.1475 129.7285 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -707.067814 1.062E-9 9.08E-6 0.1386346 0.1547072 -706.9131068 -706.9121626 -706.9732644 4.5590463,-1.3878884,-3.1711579,-3.2842192,-0.1485362,1.2392778 C01 [X(B1F3H10O5)] 0.4133156 1.2484261 0.5774031 0.7382946 -0.3911044 0.1078915 -0.3897999 0.5603416 -0.1200127 0.0658539 -0.0999128 0.3167261 -0.821898 -0.0973199 -0.2662197 -0.1509709 -0.7240996 0.1526504 -0.283884 0.160951 -0.928109 0.2345472 0.0311737 0.0144423 0.0684271 0.3309229 -0.0098552 -0.0183133 0.0039754 0.2830468 -0.7578499 -0.1232666 -0.0462602 -0.1142417 -0.7976563 0.0750063 -0.048965 0.0638715 -0.4993535 0.3887452 -0.0808561 0.0791907 -0.102444 0.4119665 -0.1551339 0.040406 -0.112811 0.3641609 0.2399688 -0.0259869 0.0685715 -0.0381943 0.5515339 -0.3763994 0.1115855 -0.3801126 0.8371739 0.291242 -0.0221244 -0.0182652 -0.0104563 0.3601603 -0.0431015 0.0153353 -0.0774502 0.2521547 -1.2915408 -0.1361393 -0.2341165 -0.0775278 -0.9803726 0.1269549 -0.2550632 0.128352 -0.6570816 1.2158876 0.1687847 0.4726814 0.1894747 0.2584639 0.0868172 0.5163649 0.0809184 0.5490721 -0.7082892 0.2231718 -0.1720764 0.2188558 -0.7397289 0.0793639 -0.1405316 0.0637045 -0.5175486 0.3036638 -0.0746136 0.0633856 -0.0972372 0.441998 -0.0373413 0.0660325 -0.0093652 0.3217089 0.2646029 0.0022177 0.0640073 -0.0374425 0.3534322 -0.0142229 0.050053 -0.0287793 0.2725717 -0.8112338 -0.1060746 -0.1867296 -0.1191523 -0.8754153 0.0980001 -0.1362854 0.1185375 -0.6590459 0.6440609 0.3124997 0.1374803 0.3254485 0.6205142 0.0992936 0.1348597 0.1123796 0.2576751 0.333844 -0.021227 0.0623196 -0.0218714 0.2891181 0.0339201 0.0167835 -0.0058716 0.1971462 1.8375301 -0.0107171 0.0935074 0.0180956 1.9419642 -0.0328265 0.1236276 -0.1715562 1.8520512 -0.6385456 0.2777775 0.012408 0.2568559 -0.8696538 -0.0446362 0.0180865 -0.0407294 -0.5176811 -0.5568715 0.0344968 0.0739204 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AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.583,1.6342,-1.1086;2.1363,1.3626,.2595;2.9465,1.3211,-.2581;.6124,-2.0969,1.9816;-.1434,-1.5503,1.7093;2.2945,.812,1.0732;.7929,-2.6278,1.1968;.0235,.8518,-1.0477;.8695,1.0479,-.5043;-2.0672,2.4288,-1.3779;-2.5696,1.623,-1.5718;-2.5345,2.8714,-.662;2.5406,-.2463,2.3201;1.8787,-.9797,2.2814;2.6126,.0206,3.2407;-.7716,-.4139,-.677;.0499,-1.4985,-.8994;-1.1161,-.3192,.6887;-1.9115,-.3832,-1.471; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.583,1.6342,-1.1086;2.1363,1.3626,.2595;2.9465,1.3211,-.2581;.6124,-2.0969,1.9816;-.1434,-1.5503,1.7093;2.2945,.812,1.0732;.7929,-2.6278,1.1968;.0235,.8518,-1.0477;.8695,1.0479,-.5043;-2.0672,2.4288,-1.3779;-2.5696,1.623,-1.5718;-2.5345,2.8714,-.662;2.5406,-.2463,2.3201;1.8787,-.9797,2.2814;2.6126,.0206,3.2407;-.7716,-.4139,-.677;.0499,-1.4985,-.8994;-1.1161,-.3192,.6887;-1.9115,-.3832,-1.471; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF51 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 555.0106720078 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0173338741 0.000000 3.056074 0.000000 3.643960 0.962311 0.000000 4.989856 4.154023 4.706042 0.000000 4.274942 3.972914 4.654373 0.971572 0.000000 3.703503 0.995149 1.567346 3.480869 3.453779 0.000000 5.037111 4.313558 4.727447 0.964574 1.516702 3.755362 0.000000 0.991789 2.536366 3.063883 4.268213 3.660491 3.107554 4.211570 0.000000 1.678815 1.512355 2.109347 4.016872 3.560458 2.138904 4.050992 1.024336 0.000000 1.704980 4.635401 5.255298 6.240822 5.391262 5.257969 6.354433 2.639546 3.360669 0.000000 2.039936 5.056316 5.678387 6.048839 5.169357 5.595786 6.086116 2.755672 3.646543 0.969178 0.000000 2.353437 4.994132 5.710303 6.447826 5.558059 5.529077 6.690879 3.281915 3.864821 0.962704 1.545148 0.000000 5.004887 2.645444 3.044460 2.693927 3.045826 1.653925 3.160373 4.345497 3.527755 6.485617 6.689912 6.661006 0.000000 4.937998 3.104965 3.589260 1.715080 2.177483 2.200655 2.252018 4.228279 3.590215 6.370084 6.434876 6.555137 0.988680 0.000000 5.633111 3.303883 3.747561 3.173315 3.522519 2.329295 3.808259 5.077824 4.256652 7.002278 7.251414 7.060504 0.961142 1.568263 0.000000 2.101482 3.533915 4.124304 3.437450 2.716813 3.737253 3.295539 1.539967 2.204453 3.201640 2.860429 3.728373 4.470075 4.012011 5.195211 0.000000 3.202765 3.725787 4.092851 2.995704 2.616393 3.777244 2.494265 2.355089 2.704003 4.487169 4.130070 5.082434 4.258694 3.705478 5.100481 1.378670 0.000000 2.707478 3.686524 4.482356 2.796220 1.871724 3.613782 3.038404 2.384345 2.689739 3.567546 3.315859 3.743842 4.004707 3.455577 4.531113 1.411715 2.296132 0.000000 2.442517 4.735660 5.289200 4.607255 3.821403 5.058819 4.412405 2.334230 3.273531 2.817810 2.113742 3.410973 5.849117 5.366686 6.544501 1.389476 2.327611 2.302447 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.6955,1.2066,-.0576;1.163,2.1859,-.5156;1.4268,2.5579,-1.363;2.3481,-1.6629,.5032;1.4587,-1.5259,.8696;1.969,1.7363,-.1433;2.1707,-2.0061,-.3806;-.9613,.802,-.5876;-.0954,1.3477,-.5459;-3.1815,1.2173,.7781;-3.3788,.2803,.6279;-3.2185,1.3505,1.7308;3.2804,.8602,.3548;3.0422,-.0961,.4341;3.8109,1.0838,1.1244;-.8562,-.7057,-.292;-.0425,-1.2607,-1.2568;-.2835,-.8525,.9899;-2.1627,-1.1786,-.2998; 1.4490938 0.7188055 0.5726438 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.47D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.067813991304 -707.067813991 1 7.049447341888e+02 -2.788600485149e+03 8.215945988354e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT32.500S Fri Apr 21 22:37:59 2023 -24.65343 -24.65095 -24.64822 -19.18618 -19.16970 -19.15510 -19.14039 -19.13831 -6.87476 -1.21097 -1.16817 -1.16521 -1.08577 -1.05773 -1.04567 -1.03328 -1.01958 -0.61656 -0.59815 -0.57654 -0.56965 -0.55416 -0.54821 -0.53552 -0.51199 -0.50453 -0.46156 -0.44112 -0.43837 -0.42802 -0.41990 -0.40517 -0.40370 -0.39472 -0.38386 -0.37803 -0.37543 -0.36122 -0.35401 -0.34061 -0.33162 -0.01976 -0.00165 0.02303 0.03505 0.05316 0.06174 0.07787 0.10027 0.10984 0.11661 0.12558 0.13370 0.13970 0.14102 0.14958 0.15834 0.16145 0.17614 0.18081 0.18542 0.19075 0.20016 0.20740 0.21105 0.22825 0.23598 0.23995 0.25624 0.25947 0.26791 0.27722 0.27822 0.28386 0.29445 0.30207 0.31237 0.31711 0.32912 0.33933 0.34768 0.35224 0.36054 0.37175 0.37839 0.40193 0.41397 0.45290 0.46381 0.47366 0.48131 0.48733 0.49714 0.50120 0.52109 0.54914 0.55441 0.56488 0.56620 0.57689 0.60693 0.62071 0.63626 0.67238 0.74756 0.89376 0.90183 0.92465 0.93790 0.94884 0.96020 0.97252 0.98694 1.00311 1.01253 1.02486 1.03430 1.06092 1.06954 1.07826 1.09133 1.14094 1.22968 1.24530 1.25141 1.25673 1.27201 1.28409 1.30583 1.30994 1.33128 1.33998 1.34993 1.35562 1.37491 1.39101 1.39292 1.40970 1.42105 1.42971 1.44152 1.45042 1.46408 1.47319 1.49024 1.49801 1.52357 1.55094 1.58941 1.60649 1.62062 1.63723 1.68724 1.71742 1.74390 1.76834 1.78761 1.86170 1.95579 1.96288 1.97183 2.00597 2.01457 2.02415 2.03405 2.07493 2.08902 2.18728 2.21217 2.27014 2.27785 2.30185 2.33658 2.37448 2.39289 2.46267 2.49829 2.50670 2.58489 2.59908 2.67816 2.70606 2.72988 2.74890 2.82702 3.07157 3.08928 3.09548 3.10799 3.12074 3.14927 3.16093 3.20153 3.22035 3.23952 3.27558 3.28672 3.29081 3.33235 3.41941 3.62871 3.65365 3.66546 3.72509 3.75077 3.77250 3.78972 3.79692 3.81839 3.81967 3.83741 3.85449 3.85882 3.87292 3.88521 3.88951 3.90674 3.96184 3.98231 4.07712 4.24667 4.27226 4.37554 4.63046 4.65511 4.95176 4.95773 4.96993 5.00171 5.03238 5.31086 5.33065 5.37671 5.40330 5.44796 5.58599 5.60324 5.64246 5.65468 5.74827 6.28924 6.31309 6.36121 6.36768 6.41908 6.43554 6.50743 6.58435 6.63775 14.53409 49.83800 49.85423 49.87652 49.90492 49.92752 66.82036 66.83235 66.84370 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.472477 -0.713546 0.279382 -0.578451 0.301900 0.449610 0.270462 -0.835963 0.582533 -0.559328 0.287977 0.278472 -0.716232 0.434991 0.284347 0.848638 -0.335192 -0.383831 -0.368245 -0.00000 0.5601 3.2163 1.6334 3.6506 -48.5181 -54.8453 -49.4889 1.6042 -6.1264 0.5041 2.4327 -3.8945 1.4618 1.6042 -6.1264 0.5041 -3.9015 1.3673 9.2166 9.9026 12.8802 34.0042 -2.2377 16.5954 -10.2879 0.9714 -1314.5347 -599.7962 -186.2331 78.5982 -3.1409 25.1755 -12.7278 -28.4722 3.9172 -348.1827 -187.2958 -108.9668 53.9039 -37.1566 3.0093 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-163 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF51 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.067814 RMSD=1.118e-09 Dipole=0.4133154,1.2484263,0.5774034 Quadrupole=4.5590454,-1.3878883,-3.171157,-3.2842186,-0.1485369,1.2392772 PG=C01 [X(B1F3H10O5)] 0 -0.5829690684 1.6341563644 -1.1086324539 0 2.1362548718 1.3626147779 0.2594588118 0 2.9464822726 1.3211276287 -0.2580867286 0 0.6123632806 -2.0968699681 1.9815590259 0 -0.1433706253 -1.5503192835 1.7093446207 0 2.2944801249 0.8120483317 1.073192632 0 0.7929127669 -2.6278306247 1.1967755134 0 0.0235307621 0.85179526 -1.047680096 0 0.8694535199 1.0478878521 -0.5043332589 0 -2.0672201329 2.4287869327 -1.3779230801 0 -2.5695970916 1.6229732543 -1.5717978465 0 -2.5345010766 2.8713681613 -0.6619840698 0 2.5405616926 -0.2462841212 2.3201268812 0 1.8786553481 -0.9796780955 2.2813677062 0 2.6126275411 0.0205610939 3.2406673178 0 -0.7716046972 -0.4138613141 -0.6770451457 0 0.0499286775 -1.4984721284 -0.8993830414 0 -1.1160618482 -0.3192373711 0.688727506 0 -1.9114798479 -0.3831749729 -1.4710145593 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.583,1.6342,-1.1086;2.1363,1.3626,.2595;2.9465,1.3211,-.2581;.6124,-2.0969,1.9816;-.1434,-1.5503,1.7093;2.2945,.812,1.0732;.7929,-2.6278,1.1968;.0235,.8518,-1.0477;.8695,1.0479,-.5043;-2.0672,2.4288,-1.3779;-2.5696,1.623,-1.5718;-2.5345,2.8714,-.662;2.5406,-.2463,2.3201;1.8787,-.9797,2.2814;2.6126,.0206,3.2407;-.7716,-.4139,-.677;.0499,-1.4985,-.8994;-1.1161,-.3192,.6887;-1.9115,-.3832,-1.471; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF51 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 555.0106720078 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0173338741 0.000000 3.056074 0.000000 3.643960 0.962311 0.000000 4.989856 4.154023 4.706042 0.000000 4.274942 3.972914 4.654373 0.971572 0.000000 3.703503 0.995149 1.567346 3.480869 3.453779 0.000000 5.037111 4.313558 4.727447 0.964574 1.516702 3.755362 0.000000 0.991789 2.536366 3.063883 4.268213 3.660491 3.107554 4.211570 0.000000 1.678815 1.512355 2.109347 4.016872 3.560458 2.138904 4.050992 1.024336 0.000000 1.704980 4.635401 5.255298 6.240822 5.391262 5.257969 6.354433 2.639546 3.360669 0.000000 2.039936 5.056316 5.678387 6.048839 5.169357 5.595786 6.086116 2.755672 3.646543 0.969178 0.000000 2.353437 4.994132 5.710303 6.447826 5.558059 5.529077 6.690879 3.281915 3.864821 0.962704 1.545148 0.000000 5.004887 2.645444 3.044460 2.693927 3.045826 1.653925 3.160373 4.345497 3.527755 6.485617 6.689912 6.661006 0.000000 4.937998 3.104965 3.589260 1.715080 2.177483 2.200655 2.252018 4.228279 3.590215 6.370084 6.434876 6.555137 0.988680 0.000000 5.633111 3.303883 3.747561 3.173315 3.522519 2.329295 3.808259 5.077824 4.256652 7.002278 7.251414 7.060504 0.961142 1.568263 0.000000 2.101482 3.533915 4.124304 3.437450 2.716813 3.737253 3.295539 1.539967 2.204453 3.201640 2.860429 3.728373 4.470075 4.012011 5.195211 0.000000 3.202765 3.725787 4.092851 2.995704 2.616393 3.777244 2.494265 2.355089 2.704003 4.487169 4.130070 5.082434 4.258694 3.705478 5.100481 1.378670 0.000000 2.707478 3.686524 4.482356 2.796220 1.871724 3.613782 3.038404 2.384345 2.689739 3.567546 3.315859 3.743842 4.004707 3.455577 4.531113 1.411715 2.296132 0.000000 2.442517 4.735660 5.289200 4.607255 3.821403 5.058819 4.412405 2.334230 3.273531 2.817810 2.113742 3.410973 5.849117 5.366686 6.544501 1.389476 2.327611 2.302447 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.6955,1.2066,-.0576;1.163,2.1859,-.5156;1.4268,2.5579,-1.363;2.3481,-1.6629,.5032;1.4587,-1.5259,.8696;1.969,1.7363,-.1433;2.1707,-2.0061,-.3806;-.9613,.802,-.5876;-.0954,1.3477,-.5459;-3.1815,1.2173,.7781;-3.3788,.2803,.6279;-3.2185,1.3505,1.7308;3.2804,.8602,.3548;3.0422,-.0961,.4341;3.8109,1.0838,1.1244;-.8562,-.7057,-.292;-.0425,-1.2607,-1.2568;-.2835,-.8525,.9899;-2.1627,-1.1786,-.2998; 1.4490938 0.7188055 0.5726438 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 258 RedAO= T EigKep= 2.47D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.067813991304 -707.067813991 1 7.049447341888e+02 -2.788600485149e+03 8.215945988354e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7465 160.05 0.0372 0.000 41 42 0.61160 41 43 -0.30654 41 44 0.11412 -706.783135994 2 Singlet-A 7.9267 156.41 0.0673 0.000 40 42 0.59006 40 43 -0.33834 41 42 -0.10110 3 Singlet-A 8.1071 152.93 0.0581 0.000 38 42 0.41749 38 43 0.23775 39 42 0.49495 4 Singlet-A 8.2214 150.81 0.0395 0.000 38 42 0.45658 39 42 -0.40589 39 43 0.29108 39 44 0.14043 5 Singlet-A 8.2719 149.89 0.0190 0.000 41 42 0.33454 41 43 0.59290 41 44 -0.15815 6 Singlet-A 8.5047 145.78 0.0111 0.000 40 42 0.37701 40 43 0.55785 40 45 0.10055 7 Singlet-A 8.7477 141.73 0.0124 0.000 36 42 -0.13663 37 42 0.50509 38 42 0.22562 39 42 -0.13514 39 43 -0.36454 8 Singlet-A 8.8158 140.64 0.0031 0.000 40 43 -0.10589 41 43 0.20254 41 44 0.62117 41 45 0.12441 9 Singlet-A 8.8559 140.00 0.0056 0.000 37 42 0.40275 38 43 -0.19366 39 42 0.22548 39 43 0.46298 10 Singlet-A 8.9296 138.85 0.0041 0.000 36 42 0.64163 37 42 0.20790 38 43 0.13188 11 Singlet-A 8.9938 137.85 0.0028 0.000 35 42 0.20044 35 43 -0.10210 40 43 0.18970 40 44 0.40802 40 45 -0.21625 40 46 -0.13540 41 44 0.12438 41 45 -0.34087 41 46 -0.15096 12 Singlet-A 9.0945 136.33 0.0020 0.000 35 42 -0.22077 36 42 -0.18710 37 42 0.12817 38 42 -0.19843 38 43 0.55537 13 Singlet-A 9.1349 135.73 0.0007 0.000 35 42 0.57017 35 43 -0.17822 38 43 0.21322 40 44 -0.12042 41 45 0.12805 14 Singlet-A 9.1865 134.96 0.0069 0.000 40 44 0.52321 40 45 0.12014 40 46 0.10969 41 45 0.40443 41 46 0.12739 15 Singlet-A 9.2847 133.54 0.0053 0.000 40 45 0.51519 40 46 0.23664 41 44 0.15110 41 45 -0.33565 16 Singlet-A 9.3575 132.50 0.0039 0.000 37 43 0.17546 38 44 -0.11682 39 43 -0.18897 39 44 0.58694 39 45 -0.14995 17 Singlet-A 9.4059 131.82 0.0045 0.000 34 42 0.60749 35 43 0.15371 37 43 0.24678 18 Singlet-A 9.4279 131.51 0.0061 0.000 34 42 -0.28230 37 43 0.60811 39 44 -0.13600 19 Singlet-A 9.4914 130.63 0.0127 0.000 33 42 -0.26413 35 43 0.14406 36 43 0.62049 20 Singlet-A 9.5780 129.45 0.0265 0.000 33 42 0.43493 34 42 0.14782 35 42 -0.10759 35 43 -0.38998 36 43 0.29586 37 43 0.10868 PT1869.400S Fri Apr 21 22:41:53 2023 -24.65343 -24.65095 -24.64822 -19.18618 -19.16970 -19.15510 -19.14039 -19.13831 -6.87476 -1.21097 -1.16817 -1.16521 -1.08577 -1.05773 -1.04567 -1.03328 -1.01958 -0.61656 -0.59815 -0.57654 -0.56965 -0.55416 -0.54821 -0.53552 -0.51199 -0.50453 -0.46156 -0.44112 -0.43837 -0.42802 -0.41990 -0.40517 -0.40370 -0.39472 -0.38386 -0.37803 -0.37543 -0.36122 -0.35401 -0.34061 -0.33162 -0.01976 -0.00165 0.02303 0.03505 0.05316 0.06174 0.07787 0.10027 0.10984 0.11661 0.12558 0.13370 0.13970 0.14102 0.14958 0.15834 0.16145 0.17614 0.18081 0.18542 0.19075 0.20016 0.20740 0.21105 0.22825 0.23598 0.23995 0.25624 0.25947 0.26791 0.27722 0.27822 0.28386 0.29445 0.30207 0.31237 0.31711 0.32912 0.33933 0.34768 0.35224 0.36054 0.37175 0.37839 0.40193 0.41397 0.45290 0.46381 0.47366 0.48131 0.48733 0.49714 0.50120 0.52109 0.54914 0.55441 0.56488 0.56620 0.57689 0.60693 0.62071 0.63626 0.67238 0.74756 0.89376 0.90183 0.92465 0.93790 0.94884 0.96020 0.97252 0.98694 1.00311 1.01253 1.02486 1.03430 1.06092 1.06954 1.07826 1.09133 1.14094 1.22968 1.24530 1.25141 1.25673 1.27201 1.28409 1.30583 1.30994 1.33128 1.33998 1.34993 1.35562 1.37491 1.39101 1.39292 1.40970 1.42105 1.42971 1.44152 1.45042 1.46408 1.47319 1.49024 1.49801 1.52357 1.55094 1.58941 1.60649 1.62062 1.63723 1.68724 1.71742 1.74390 1.76834 1.78761 1.86170 1.95579 1.96288 1.97183 2.00597 2.01457 2.02415 2.03405 2.07493 2.08902 2.18728 2.21217 2.27014 2.27785 2.30185 2.33658 2.37448 2.39289 2.46267 2.49829 2.50670 2.58489 2.59908 2.67816 2.70606 2.72988 2.74890 2.82702 3.07157 3.08928 3.09548 3.10799 3.12074 3.14927 3.16093 3.20153 3.22035 3.23952 3.27558 3.28672 3.29081 3.33235 3.41941 3.62871 3.65365 3.66546 3.72509 3.75077 3.77250 3.78972 3.79692 3.81839 3.81967 3.83741 3.85449 3.85882 3.87292 3.88521 3.88951 3.90674 3.96184 3.98231 4.07712 4.24667 4.27226 4.37554 4.63046 4.65511 4.95176 4.95773 4.96993 5.00171 5.03238 5.31086 5.33065 5.37671 5.40330 5.44796 5.58599 5.60324 5.64246 5.65468 5.74827 6.28924 6.31309 6.36121 6.36768 6.41908 6.43554 6.50743 6.58435 6.63775 14.53409 49.83800 49.85423 49.87652 49.90492 49.92752 66.82036 66.83235 66.84370 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.472477 -0.713546 0.279382 -0.578451 0.301900 0.449610 0.270462 -0.835963 0.582533 -0.559328 0.287977 0.278472 -0.716232 0.434991 0.284347 0.848638 -0.335192 -0.383831 -0.368245 -0.00000 0.5601 3.2163 1.6334 3.6506 -48.5181 -54.8453 -49.4889 1.6042 -6.1264 0.5041 2.4327 -3.8945 1.4618 1.6042 -6.1264 0.5041 -3.9015 1.3673 9.2166 9.9026 12.8802 34.0042 -2.2377 16.5954 -10.2879 0.9714 -1314.5347 -599.7962 -186.2331 78.5982 -3.1409 25.1755 -12.7278 -28.4722 3.9172 -348.1827 -187.2958 -108.9668 53.9039 -37.1566 3.0093 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-163 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/CONF51 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.067814 RMSD=1.118e-09 PG=C01 [X(B1F3H10O5)] 0 -0.5829690684 1.6341563644 -1.1086324539 0 2.1362548718 1.3626147779 0.2594588118 0 2.9464822726 1.3211276287 -0.2580867286 0 0.6123632806 -2.0968699681 1.9815590259 0 -0.1433706253 -1.5503192835 1.7093446207 0 2.2944801249 0.8120483317 1.073192632 0 0.7929127669 -2.6278306247 1.1967755134 0 0.0235307621 0.85179526 -1.047680096 0 0.8694535199 1.0478878521 -0.5043332589 0 -2.0672201329 2.4287869327 -1.3779230801 0 -2.5695970916 1.6229732543 -1.5717978465 0 -2.5345010766 2.8713681613 -0.6619840698 0 2.5405616926 -0.2462841212 2.3201268812 0 1.8786553481 -0.9796780955 2.2813677062 0 2.6126275411 0.0205610939 3.2406673178 0 -0.7716046972 -0.4138613141 -0.6770451457 0 0.0499286775 -1.4984721284 -0.8993830414 0 -1.1160618482 -0.3192373711 0.688727506 0 -1.9114798479 -0.3831749729 -1.4710145593 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.583,1.6342,-1.1086;2.1363,1.3626,.2595;2.9465,1.3211,-.2581;.6124,-2.0969,1.9816;-.1434,-1.5503,1.7093;2.2945,.812,1.0732;.7929,-2.6278,1.1968;.0235,.8518,-1.0477;.8695,1.0479,-.5043;-2.0672,2.4288,-1.3779;-2.5696,1.623,-1.5718;-2.5345,2.8714,-.662;2.5406,-.2463,2.3201;1.8787,-.9797,2.2814;2.6126,.0206,3.2407;-.7716,-.4139,-.677;.0499,-1.4985,-.8994;-1.1161,-.3192,.6887;-1.9115,-.3832,-1.471; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF51 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 495 A 441 A 441 632 495 41 41 555.0106720078 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0173338741 0.000000 3.056074 0.000000 3.643960 0.962311 0.000000 4.989856 4.154023 4.706042 0.000000 4.274942 3.972914 4.654373 0.971572 0.000000 3.703503 0.995149 1.567346 3.480869 3.453779 0.000000 5.037111 4.313558 4.727447 0.964574 1.516702 3.755362 0.000000 0.991789 2.536366 3.063883 4.268213 3.660491 3.107554 4.211570 0.000000 1.678815 1.512355 2.109347 4.016872 3.560458 2.138904 4.050992 1.024336 0.000000 1.704980 4.635401 5.255298 6.240822 5.391262 5.257969 6.354433 2.639546 3.360669 0.000000 2.039936 5.056316 5.678387 6.048839 5.169357 5.595786 6.086116 2.755672 3.646543 0.969178 0.000000 2.353437 4.994132 5.710303 6.447826 5.558059 5.529077 6.690879 3.281915 3.864821 0.962704 1.545148 0.000000 5.004887 2.645444 3.044460 2.693927 3.045826 1.653925 3.160373 4.345497 3.527755 6.485617 6.689912 6.661006 0.000000 4.937998 3.104965 3.589260 1.715080 2.177483 2.200655 2.252018 4.228279 3.590215 6.370084 6.434876 6.555137 0.988680 0.000000 5.633111 3.303883 3.747561 3.173315 3.522519 2.329295 3.808259 5.077824 4.256652 7.002278 7.251414 7.060504 0.961142 1.568263 0.000000 2.101482 3.533915 4.124304 3.437450 2.716813 3.737253 3.295539 1.539967 2.204453 3.201640 2.860429 3.728373 4.470075 4.012011 5.195211 0.000000 3.202765 3.725787 4.092851 2.995704 2.616393 3.777244 2.494265 2.355089 2.704003 4.487169 4.130070 5.082434 4.258694 3.705478 5.100481 1.378670 0.000000 2.707478 3.686524 4.482356 2.796220 1.871724 3.613782 3.038404 2.384345 2.689739 3.567546 3.315859 3.743842 4.004707 3.455577 4.531113 1.411715 2.296132 0.000000 2.442517 4.735660 5.289200 4.607255 3.821403 5.058819 4.412405 2.334230 3.273531 2.817810 2.113742 3.410973 5.849117 5.366686 6.544501 1.389476 2.327611 2.302447 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.6955,1.2066,-.0576;1.163,2.1859,-.5156;1.4268,2.5579,-1.363;2.3481,-1.6629,.5032;1.4587,-1.5259,.8696;1.969,1.7363,-.1433;2.1707,-2.0061,-.3806;-.9613,.802,-.5876;-.0954,1.3477,-.5459;-3.1815,1.2173,.7781;-3.3788,.2803,.6279;-3.2185,1.3505,1.7308;3.2804,.8602,.3548;3.0422,-.0961,.4341;3.8109,1.0838,1.1244;-.8562,-.7057,-.292;-.0425,-1.2607,-1.2568;-.2835,-.8525,.9899;-2.1627,-1.1786,-.2998; 1.4490938 0.7188055 0.5726438 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 441 RedAO= T EigKep= 5.34D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.071778441521 -707.106892251295 -0.035113809774 -707.107072501624 -0.000180250330 -707.107336181954 -0.000263680329 -707.107351702967 -0.000015521014 -707.107352732325 -0.000001029357 -707.107352804518 -0.000000072193 -707.107352815489 -0.000000010972 -707.107352815490 -0.000000000001 -707.107352815624 -0.000000000133 -707.107352816 10 7.048289002604e+02 -2.788784939574e+03 8.218553483643e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415078856 LenY= 1414833336 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT925.800S Fri Apr 21 22:43:49 2023 -24.64975 -24.64825 -24.64494 -19.18301 -19.16850 -19.15395 -19.13914 -19.13671 -6.86289 -1.20558 -1.16360 -1.16047 -1.08222 -1.05499 -1.04329 -1.03056 -1.01695 -0.61290 -0.59359 -0.57366 -0.56730 -0.55163 -0.54489 -0.53133 -0.50773 -0.50052 -0.46003 -0.44018 -0.43652 -0.42607 -0.41769 -0.40346 -0.40210 -0.39262 -0.38272 -0.37608 -0.37395 -0.36048 -0.35345 -0.33991 -0.33081 -0.01946 -0.00161 0.02247 0.03440 0.05225 0.06056 0.07650 0.09859 0.10644 0.11513 0.12445 0.13284 0.13607 0.13870 0.14783 0.15396 0.15964 0.17394 0.17950 0.18239 0.18615 0.19713 0.20350 0.20654 0.22433 0.23115 0.23378 0.23911 0.25619 0.25984 0.27059 0.27122 0.27546 0.28462 0.29381 0.30313 0.30860 0.31878 0.32066 0.33908 0.34341 0.34819 0.36278 0.36799 0.39736 0.39855 0.40626 0.41369 0.44438 0.44909 0.45417 0.46778 0.47427 0.47800 0.48643 0.50644 0.51420 0.51688 0.53717 0.54819 0.55876 0.56425 0.57797 0.60934 0.61226 0.61866 0.62502 0.63988 0.64974 0.66128 0.67330 0.69171 0.69541 0.72346 0.73815 0.76838 0.77764 0.78510 0.79742 0.81130 0.83025 0.84446 0.85607 0.86179 0.87973 0.88679 0.89680 0.91049 0.92948 0.93655 0.95157 0.96546 0.98388 0.99585 1.00706 1.02193 1.02566 1.03403 1.04800 1.05496 1.06508 1.07902 1.09080 1.09854 1.11337 1.11840 1.12760 1.13701 1.15751 1.16401 1.16893 1.18229 1.18790 1.19972 1.20323 1.23682 1.24564 1.26045 1.27438 1.28237 1.29867 1.30404 1.30755 1.31968 1.32306 1.32735 1.35289 1.36865 1.38190 1.39290 1.39543 1.40844 1.41860 1.42637 1.43705 1.45275 1.47081 1.47954 1.49270 1.50625 1.51824 1.53684 1.55158 1.55533 1.57827 1.58977 1.60758 1.61725 1.62473 1.62844 1.63392 1.66061 1.68551 1.70493 1.72169 1.74068 1.75678 1.79048 1.81446 1.82538 1.86987 1.88947 1.93044 1.95955 2.01016 2.01669 2.06099 2.14335 2.18027 2.20131 2.22070 2.22805 2.24466 2.27416 2.34089 2.35156 2.50653 2.54169 2.56619 2.60832 2.64274 2.67939 2.72009 2.73883 2.74369 2.75262 2.79389 2.80114 2.81320 2.83362 2.89538 2.96784 2.99267 3.07380 3.09849 3.11953 3.15415 3.17739 3.20666 3.22544 3.26441 3.28924 3.30353 3.30635 3.32472 3.33050 3.35730 3.37172 3.38211 3.39347 3.40284 3.44610 3.45522 3.47582 3.50800 3.53367 3.54201 3.56252 3.60733 3.65648 3.65971 3.72677 3.77221 3.80214 3.81602 3.93267 3.98709 3.99908 4.01421 4.04118 4.09577 4.12747 4.13789 4.16380 4.20070 4.22675 4.25628 4.28908 4.29717 4.32547 4.41369 4.54997 4.61255 4.61823 4.62966 4.64244 4.64746 4.66476 4.67971 4.69673 4.70749 4.72839 4.73840 4.75586 4.77143 4.78371 4.80516 4.82789 4.83767 4.84317 4.90011 4.93393 4.94386 4.95900 4.96771 4.98326 4.98821 5.02718 5.07037 5.08539 5.09352 5.09851 5.11915 5.14161 5.16192 5.17194 5.18384 5.20534 5.22133 5.23037 5.24351 5.26428 5.27150 5.28612 5.32358 5.36069 5.38040 5.39304 5.41390 5.43977 5.45065 5.45884 5.49275 5.50520 5.55228 5.56272 5.57105 5.57860 5.59500 5.61339 5.65490 5.67586 5.71423 5.72283 5.72895 5.76250 5.78907 5.80614 5.86642 5.90789 6.08173 6.37630 6.44548 6.46541 6.51105 6.53634 6.58129 6.64307 6.64917 6.65409 6.65953 6.68251 6.70629 6.73027 6.75374 6.77330 6.77975 6.87894 6.90236 6.92492 6.92857 6.94104 6.95074 6.97879 6.99667 7.00626 7.02688 7.04936 7.06435 7.08738 7.13977 7.18389 7.24814 7.32103 7.36130 7.43855 7.45702 7.48223 7.63296 7.99929 8.03114 14.33149 14.35583 14.36038 14.37751 14.38412 14.39350 14.39635 14.41581 14.41814 14.42243 14.44365 14.44669 14.45916 14.47069 14.57944 14.63906 14.64641 14.65593 14.65845 14.78765 14.94359 15.02194 15.03902 15.04526 15.09035 16.00948 19.33014 19.34377 19.36535 19.36553 19.37639 19.38057 19.39723 19.43614 19.44689 19.46081 19.48556 19.51713 19.59247 19.60882 19.61261 49.96623 49.98876 50.01357 50.02099 50.07526 66.98820 67.06611 67.08234 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.464711 -0.733522 0.239948 -0.592861 0.306919 0.493492 0.258372 -1.051142 0.663425 -0.548887 0.311950 0.231148 -0.711077 0.469470 0.236580 1.143735 -0.334060 -0.412710 -0.435491 -0.00000 0.5468 3.2568 1.5475 3.6469 -47.9344 -54.1379 -49.3055 1.2719 -5.8181 0.4663 2.5249 -3.6786 1.1537 1.2719 -5.8181 0.4663 -3.1113 1.9623 8.8810 9.2978 13.1912 32.4855 -1.9794 16.0362 -9.8496 0.6477 -1306.1169 -595.8837 -185.9181 73.0699 -0.9885 22.7729 -12.1027 -27.5373 3.7973 -341.9692 -188.7618 -108.5194 51.8800 -35.9167 2.7984 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-163 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF51 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1073528 RMSD=2.082e-09 Dipole=0.435052,1.2531178,0.5469154 Quadrupole=4.2432773,-1.1986538,-3.0446234,-3.2038197,-0.0514614,0.9858594 PG=C01 [X(B1F3H10O5)] 0 -0.5829690684 1.6341563644 -1.1086324539 0 2.1362548718 1.3626147779 0.2594588118 0 2.9464822726 1.3211276287 -0.2580867286 0 0.6123632806 -2.0968699681 1.9815590259 0 -0.1433706253 -1.5503192835 1.7093446207 0 2.2944801249 0.8120483317 1.073192632 0 0.7929127669 -2.6278306247 1.1967755134 0 0.0235307621 0.85179526 -1.047680096 0 0.8694535199 1.0478878521 -0.5043332589 0 -2.0672201329 2.4287869327 -1.3779230801 0 -2.5695970916 1.6229732543 -1.5717978465 0 -2.5345010766 2.8713681613 -0.6619840698 0 2.5405616926 -0.2462841212 2.3201268812 0 1.8786553481 -0.9796780955 2.2813677062 0 2.6126275411 0.0205610939 3.2406673178 0 -0.7716046972 -0.4138613141 -0.6770451457 0 0.0499286775 -1.4984721284 -0.8993830414 0 -1.1160618482 -0.3192373711 0.688727506 0 -1.9114798479 -0.3831749729 -1.4710145593