Gaussian 16 GINC-CIBELES2-198 LAMSABHI Optimization 5H2O-BF3/ CONF2 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:-.7792,1.1967,-.6429;2.0082,1.9811,.3289;2.6583,2.3426,-.2779;-3.3097,-.4692,.4581;-2.5986,-.8131,1.009;2.4663,1.2604,.827;-3.252,-1.0042,-.3395;.1037,.7073,-.7825;.8633,1.2527,-.3768;-2.1464,1.8317,-.3377;-2.7023,1.0696,-.0514;-2.138,2.449,.3971;3.021,-.235,1.4308;2.684,-.8108,.7302;2.508,-.4835,2.204;.0859,-.7671,-.3707;-.8712,-1.3944,-1.1276;1.363,-1.2602,-.6105;-.2181,-.8517,.9894; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070907/Gau-499.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070907/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF2/op #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/ CONF2 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 11 13 9 16 11 12 14 15 17 18 19 1.0191 1.538 0.9599 0.9886 1.5295 0.9631 0.9621 1.7309 1.7054 1.0194 1.5309 0.9858 0.9598 0.9675 0.9606 1.3721 1.3899 1.3962 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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 106.2146 113.2446 103.4289 103.3744 103.1074 103.2559 109.5143 114.5547 114.6423 103.8746 114.187 106.2448 98.7577 109.7622 104.0529 107.4592 106.5316 108.8409 112.5549 110.9671 110.2852 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 A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 6 9 11 1 6 9 11 10 13 8 10 10 13 8 10 5 4 14 13 5 4 14 13 -1 -1 -1 -1 -2 -2 -2 -2 174.7269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.3031 176.0314 166.7198 178.8666 170.0935 176.9076 175.697 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 19 -114.0326 117.1428 131.8196 2.995 -88.9372 164.6722 27.4027 -78.9879 44.3011 -73.4945 -61.4708 -179.2664 -134.8121 -20.7254 -5.9968 108.0898 59.9982 -179.1524 -60.245 -172.1489 -51.2995 67.608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 267 A 258 A 404 267 564.4361264536 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= 2.52D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 34 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00146 0.00310 0.00512 0.00637 0.00928 0.01074 0.01564 0.02140 0.02250 0.02593 0.02806 0.03349 0.03819 0.04542 0.04728 0.05651 0.06308 0.07267 0.07433 0.07848 0.08208 0.08635 0.09430 0.10788 0.11266 0.12408 0.12449 0.14068 0.15609 0.16946 0.18789 0.22528 0.25447 0.25536 0.31685 0.35363 0.42076 0.43170 0.46492 0.49820 0.49957 0.51486 0.54134 0.54807 0.55126 0.55432 0.55690 0.57038 1.01414 1.32330 -6.75933771e-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 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.91195 2.98565 1.81830 1.86781 2.98037 1.83666 1.82055 3.27178 3.26230 1.91071 2.89650 1.86773 1.81742 1.83713 1.81907 2.59334 2.63699 2.68083 1.86408 2.07204 1.83262 1.82763 1.75289 1.96261 1.92725 1.97669 1.98574 1.83753 2.12127 1.87160 1.74615 2.05799 1.84112 1.87943 1.85795 1.88313 1.99511 1.93160 1.91177 3.01098 2.93620 3.05533 2.87932 3.17752 2.94283 3.09131 3.03442 -1.96531 2.10258 2.24796 0.03266 -1.79630 2.56071 0.35525 -1.57092 0.37548 -1.85038 -1.51187 2.54546 -2.08674 0.01585 0.13694 2.23952 1.06095 -3.07540 -1.02461 -3.00249 -0.85565 1.19514 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -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 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00010 -0.00000 0.00001 -0.00007 0.00001 -0.00000 -0.00003 -0.00006 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00006 0.00003 0.00009 -0.00000 0.00001 -0.00002 -0.00006 0.00001 0.00003 0.00003 -0.00006 0.00004 -0.00003 -0.00000 -0.00022 -0.00004 0.00001 0.00003 -0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00004 -0.00005 0.00002 -0.00000 0.00005 -0.00005 0.00009 0.00002 -0.00003 -0.00006 -0.00011 0.00013 0.00025 0.00025 0.00037 -0.00009 -0.00008 -0.00009 -0.00009 -0.00005 -0.00011 0.00002 -0.00004 -0.00009 -0.00004 -0.00006 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00013 0.00001 0.00000 0.00001 0.00014 0.00003 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00016 -0.00005 -0.00001 -0.00002 -0.00016 0.00005 -0.00005 0.00001 -0.00008 0.00000 -0.00003 -0.00001 -0.00005 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00005 0.00003 0.00015 -0.00007 0.00003 0.00006 -0.00011 0.00003 0.00002 0.00019 0.00019 0.00015 0.00018 -0.00007 -0.00004 0.00008 0.00009 0.00013 0.00014 0.00029 0.00017 0.00027 0.00015 -0.00027 -0.00025 -0.00027 -0.00023 -0.00021 -0.00023 0.00002 -0.00011 0.00000 0.00000 -0.00020 0.00001 0.00000 -0.00001 0.00008 0.00004 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00006 0.00001 -0.00008 -0.00005 0.00000 -0.00004 -0.00022 0.00006 -0.00003 0.00004 -0.00014 0.00004 -0.00005 -0.00001 -0.00027 -0.00004 0.00000 0.00002 -0.00002 0.00004 -0.00002 -0.00003 -0.00000 -0.00008 -0.00002 0.00016 -0.00007 0.00008 0.00001 -0.00002 0.00005 -0.00000 0.00013 0.00008 0.00028 0.00043 0.00018 0.00033 -0.00001 0.00000 0.00004 0.00005 0.00024 0.00006 0.00029 0.00011 -0.00036 -0.00029 -0.00032 -0.00026 -0.00019 -0.00023 1.91197 2.98554 1.81831 1.86781 2.98017 1.83667 1.82055 3.27177 3.26237 1.91075 2.89650 1.86775 1.81743 1.83714 1.81907 2.59333 2.63698 2.68089 1.86408 2.07196 1.83257 1.82763 1.75285 1.96239 1.92731 1.97666 1.98578 1.83739 2.12131 1.87155 1.74614 2.05772 1.84108 1.87943 1.85797 1.88312 1.99515 1.93158 1.91174 3.01097 2.93612 3.05531 2.87948 3.17746 2.94290 3.09132 3.03440 -1.96526 2.10257 2.24809 0.03274 -1.79602 2.56114 0.35543 -1.57059 0.37547 -1.85038 -1.51183 2.54551 -2.08650 0.01590 0.13723 2.23963 1.06059 -3.07569 -1.02493 -3.00275 -0.85584 1.19491 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000005 0.001326 0.000269 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.467035e-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 11 13 9 16 11 12 14 15 17 18 19 1.0118 1.5799 0.9622 0.9884 1.5771 0.9719 0.9634 1.7314 1.7263 1.0111 1.5328 0.9884 0.9617 0.9722 0.9626 1.3723 1.3954 1.4186 -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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 106.8038 118.7191 105.0016 104.7154 100.4332 112.4493 110.4235 113.2558 113.7745 105.2825 121.5398 107.2347 100.0468 117.9141 105.4882 107.6835 106.4526 107.8956 114.3113 110.6726 109.5366 -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 A22 A23 A24 A25 A26 A27 A28 8 2 2 4 8 2 2 1 6 9 11 1 6 9 10 13 8 10 10 13 8 5 4 14 13 5 4 14 -1 -1 -1 -1 -2 -2 -2 172.5162 -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 = 0.0 168.232 175.0574 164.9728 182.0587 168.6116 177.1189 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 -112.6039 120.4688 128.7986 1.8713 -102.9204 146.7181 20.3543 -90.0072 21.5133 -106.019 -86.6236 145.8441 -119.5613 0.9081 7.8459 128.3153 60.7877 -176.2073 -58.7058 -172.0302 -49.0252 -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) -0.0184880459 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:-.7792,1.1967,-.6429;2.0082,1.9811,.3289;2.6583,2.3426,-.2779;-3.3097,-.4691,.4581;-2.5986,-.8131,1.009;2.4663,1.2604,.827;-3.252,-1.0042,-.3395;.1037,.7073,-.7825;.8633,1.2527,-.3768;-2.1464,1.8317,-.3377;-2.7023,1.0696,-.0514;-2.138,2.449,.3971;3.021,-.235,1.4308;2.684,-.8108,.7302;2.508,-.4835,2.204;.0859,-.7671,-.3707;-.8712,-1.3944,-1.1276;1.363,-1.2602,-.6105;-.2181,-.8517,.9894; 0.000000 3.054433 0.000000 3.641838 0.959917 0.000000 3.223410 5.856694 6.638125 0.000000 3.174608 5.430757 6.264961 0.963067 0.000000 3.563471 0.988579 1.558426 6.040718 5.475987 0.000000 3.324188 6.085070 6.792338 0.962096 1.510557 6.260035 0.000000 1.019129 2.546585 3.074900 3.817629 3.581003 2.911814 3.792849 0.000000 1.664857 1.529525 2.102325 4.590812 4.262951 2.004756 4.693617 1.019355 0.000000 1.537965 4.210404 4.832139 2.698213 3.002162 4.791655 3.043721 2.554390 3.065065 0.000000 2.016011 4.813002 5.514376 1.730947 2.163275 5.246257 2.164610 2.922265 3.585104 0.985814 0.000000 2.120385 4.173135 4.844756 3.145159 3.350772 4.774668 3.702379 3.074147 3.322301 0.959764 1.556384 0.000000 4.559796 2.674094 3.113671 6.409312 5.665031 1.705431 6.563223 3.781187 3.183794 5.839576 6.054398 5.906589 0.000000 4.231991 2.900416 3.310727 6.009642 5.290011 2.084920 6.034709 3.354266 2.966291 5.608569 5.758466 5.830044 0.967455 0.000000 4.661923 3.136869 3.764190 6.074050 5.254907 2.222425 6.318013 4.014696 3.518534 5.786487 5.886125 5.783567 0.960630 1.519905 0.000000 2.163123 3.426008 4.036884 3.507922 3.018634 3.348457 3.346377 1.530929 2.164297 3.426026 3.354036 3.984782 3.484783 2.822128 3.546275 0.000000 2.637693 4.669783 5.210098 3.052328 2.808398 4.691314 2.537981 2.342372 3.252642 3.557746 3.253090 4.324507 4.799969 4.053672 4.832051 1.372056 0.000000 3.259855 3.435821 3.843016 4.858176 4.303176 3.104469 4.629995 2.342303 2.572789 4.685061 4.718856 5.199097 2.822647 1.935149 3.136231 1.389870 2.297214 0.000000 2.678638 3.663026 4.481464 3.160145 2.380884 3.419648 3.315597 2.381935 2.732136 3.560884 3.308473 3.864116 3.326771 2.914004 3.007093 1.396182 2.280968 2.286172 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:-.8204,1.1906,-.6128;2.1119,1.8687,-.0922;2.6801,2.1774,-.8017;-3.2303,-.3109,.913;-2.4612,-.6709,1.3673;2.6068,1.1434,.3621;-3.3149,-.8744,.1378;.0098,.6539,-.8605;.8442,1.1745,-.5927;-2.0981,1.902,-.1365;-2.6383,1.1782,.2586;-1.9539,2.5423,.5637;3.1788,-.3565,.9378;2.7168,-.9381,.3178;2.7756,-.5536,1.7871;-.0114,-.8032,-.3915;-1.0966,-1.4075,-.9742;1.1933,-1.3664,-.7958;-.1139,-.8274,1.0007; 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0.000000 3.102826 0.000000 3.746139 0.962206 0.000000 3.239147 5.674997 6.544015 0.000000 3.011040 5.074753 5.968290 0.971917 0.000000 3.612263 0.988403 1.566099 5.793664 5.066043 0.000000 3.653247 6.270579 7.098106 0.963394 1.532464 6.375959 0.000000 1.011760 2.585233 3.182344 3.798081 3.344355 2.967137 4.135723 0.000000 1.661311 1.577144 2.207175 4.473272 3.945447 2.066719 4.942502 1.011106 0.000000 1.579936 4.341683 5.009421 2.694536 2.940855 4.900765 3.190432 2.586063 3.127275 0.000000 2.072735 4.832241 5.599467 1.731353 2.133460 5.231498 2.280263 2.958434 3.591321 0.988360 0.000000 2.238480 4.456927 5.110996 3.199725 3.487268 5.078624 3.839061 3.217589 3.518330 0.961738 1.570052 0.000000 4.577452 2.689290 3.163617 6.045696 5.154759 1.726332 6.532339 3.819782 3.229986 5.884703 5.964766 6.196455 0.000000 4.195511 2.925664 3.431357 5.596745 4.693786 2.123888 5.965411 3.356790 2.986919 5.572348 5.601017 6.024276 0.972169 0.000000 4.884737 3.269414 3.879526 5.854905 4.938068 2.337254 6.390258 4.254491 3.743617 6.026641 5.977903 6.289311 0.962608 1.539977 0.000000 2.144207 3.436427 4.121180 3.412174 2.713018 3.376756 3.581771 1.532760 2.149707 3.399544 3.323520 4.145441 3.487702 2.760329 3.763481 0.000000 2.627841 4.691832 5.314218 3.162154 2.710455 4.724787 2.958651 2.347458 3.243234 3.503975 3.274967 4.408924 4.796819 3.989491 5.035146 1.372339 0.000000 3.248810 3.396822 3.893542 4.738166 3.951659 3.079529 4.868696 2.346941 2.545231 4.681198 4.696746 5.371588 2.780535 1.876955 3.265110 1.395434 2.325369 0.000000 2.644069 3.663406 4.532872 2.803953 1.893397 3.435909 3.219026 2.387093 2.721926 3.489968 3.150443 4.053425 3.317107 2.801721 3.220021 1.418636 2.295741 2.298644 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:-.8425,1.2144,-.6645;2.1133,1.8788,.006;2.7455,2.2889,-.5922;-2.9506,-.3865,1.2023;-2.0454,-.7271,1.2976;2.5885,1.1424,.463;-3.4003,-1.0372,.6523;-.0008,.7152,-.9215;.8176,1.2144,-.5999;-2.2238,1.8091,-.1804;-2.6417,1.0929,.3574;-2.2694,2.618,.3378;3.0921,-.4138,1.0151;2.5607,-.9811,.4311;2.8541,-.6729,1.9111;-.0242,-.7617,-.5119;-1.0803,-1.3561,-1.1558;1.2239,-1.2856,-.8507;-.1977,-.8212,.8948; 1.4603194 0.7534476 0.6472434 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= 2.26D-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 2.76816372e-01 1.09916680e+00 6.15323424e-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 0.002979838 -0.002277579 -0.000162838 -0.000931960 0.000824847 0.000206017 0.002427414 0.002272194 -0.001164190 -0.001260131 0.002973108 -0.000439927 0.003968644 -0.001986663 0.002674878 0.001852594 -0.000518774 0.001182095 0.000120884 -0.003078041 -0.002910941 -0.000249060 0.002878668 -0.000529545 -0.002580538 -0.002470349 -0.000942168 -0.000016276 0.000318764 -0.001919898 -0.001925249 -0.000686314 0.001340750 -0.000821653 0.002819482 0.001762533 0.001051784 0.002965948 0.000137452 -0.001784262 -0.003512244 -0.003310315 -0.000785578 -0.001343498 0.003434542 0.001149764 0.001570207 -0.003189722 -0.007868087 -0.001923275 -0.004007826 0.007810795 -0.000397077 0.000097458 -0.003138924 0.001570594 0.007741647 0.007868087 0.002688763 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.070677176397 -707.070677501107 -0.000000324710 -707.070677502595 -0.000000001488 -707.070677504525 -0.000000001930 -707.070677504656 -0.000000000131 -707.070677504669 -0.000000000014 -707.070677505 6 7.049480426477e+02 -2.808685343827e+03 8.315695537052e+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) PT9133.200S Fri Apr 21 22:33:34 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 0.533465 -0.693723 0.284715 -0.510219 0.271746 0.421111 0.262943 -0.834663 0.518611 -0.670305 0.400291 0.272629 -0.550793 0.291763 0.261572 0.827310 -0.352242 -0.357018 -0.377193 -0.00000 -24.65754 -24.65614 -24.64608 -19.18352 -19.15785 -19.15395 -19.15194 -19.14829 -6.87608 -1.21343 -1.17163 -1.16572 -1.08348 -1.05148 -1.04663 -1.03566 -1.03164 -0.60940 -0.60019 -0.57396 -0.56788 -0.56085 -0.55823 -0.53714 -0.51392 -0.50602 -0.45748 -0.44834 -0.43745 -0.42503 -0.41537 -0.41258 -0.40842 -0.39525 -0.39159 -0.38000 -0.37616 -0.35733 -0.35135 -0.34536 -0.34116 -0.01885 0.00234 0.01772 0.03507 0.04762 0.07420 0.08266 0.09237 0.10527 0.11772 0.12934 0.13234 0.14142 0.15204 0.15452 0.16561 0.16839 0.17056 0.18077 0.18510 0.18893 0.19990 0.20826 0.22047 0.22996 0.23453 0.24623 0.25298 0.25739 0.26299 0.26856 0.27737 0.28331 0.29207 0.29710 0.30882 0.32542 0.33135 0.33841 0.34473 0.36256 0.36867 0.37549 0.38146 0.40733 0.42184 0.45004 0.46145 0.46586 0.48959 0.49515 0.49786 0.51010 0.53262 0.54353 0.54534 0.55951 0.56241 0.58726 0.59775 0.61057 0.63286 0.66469 0.75368 0.90732 0.92052 0.92341 0.93553 0.95244 0.95500 0.97764 0.98146 0.99167 1.00701 1.02040 1.05617 1.06015 1.06447 1.07787 1.08688 1.14684 1.21117 1.22341 1.23298 1.23560 1.25731 1.28459 1.29818 1.31618 1.32229 1.34047 1.34766 1.37287 1.37562 1.38432 1.39796 1.40898 1.41873 1.42333 1.44247 1.44866 1.47451 1.48945 1.50838 1.53614 1.55824 1.56686 1.60271 1.60584 1.62354 1.66407 1.70009 1.71784 1.73651 1.75040 1.77739 1.84168 1.92956 1.96436 1.97751 1.99444 1.99942 2.02145 2.02536 2.10379 2.16228 2.20722 2.24019 2.27140 2.29058 2.30732 2.33009 2.37106 2.39745 2.48541 2.52782 2.53869 2.57635 2.64956 2.66506 2.68673 2.70021 2.78707 2.82009 3.07186 3.07438 3.09674 3.09956 3.11288 3.16614 3.16658 3.20194 3.23229 3.24775 3.27405 3.27883 3.29746 3.30490 3.42303 3.62304 3.65288 3.68452 3.70723 3.73599 3.77065 3.79363 3.80425 3.81384 3.82600 3.84042 3.85633 3.86522 3.87455 3.88185 3.89763 3.90351 3.95306 3.97952 4.07748 4.24596 4.26889 4.37811 4.63063 4.65192 4.95400 4.96679 4.97496 4.99357 5.05921 5.32058 5.34968 5.35805 5.37515 5.47569 5.59584 5.60304 5.62618 5.63260 5.73846 6.29728 6.33279 6.34095 6.38405 6.43455 6.44928 6.51869 6.59612 6.64169 14.53410 49.84091 49.85685 49.87334 49.89078 49.93573 66.81971 66.82551 66.84926 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 0.516715 -0.687304 0.286209 -0.551467 0.286610 0.414082 0.260659 -0.781763 0.514846 -0.670442 0.400109 0.275731 -0.567601 0.291961 0.264760 0.792851 -0.321397 -0.342998 -0.381560 0.00000 2.22301746e-01 1.09473853e+00 6.62778776e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5650 2.7825 1.6846 3.3015 -49.7513 -48.2784 -56.4766 2.9938 -0.4792 -4.0849 1.7508 3.2237 -4.9746 2.9938 -0.4792 -4.0849 -13.1703 16.8447 8.8590 -5.3143 6.3353 -5.0556 21.9752 -0.1398 5.1812 -15.8938 -1269.5171 -453.4303 -270.6382 96.8893 -3.1745 -15.4236 -8.7498 42.1403 -5.8717 -219.0594 -263.9070 -132.6402 -14.3846 -37.3693 -6.2954 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0706775 4.374E-9 7.432E-6 1.1254683,2.7411732,-3.8666415,2.5942043,0.5709536,-2.4375951 C01 [X(B1F3H10O5)] 0.0856752 1.0739217 0.7256019 -0.000008632 -0.000010259 -0.000003870 -0.000010197 -0.000002322 0.000006149 -0.000000250 -0.000001605 -0.000003162 -0.000007765 -0.000000122 0.000003327 0.000008740 -0.000001537 -0.000000635 -0.000002481 0.000009600 -0.000006803 -0.000000262 -0.000001717 -0.000001428 0.000000984 0.000017513 -0.000002061 0.000016455 0.000003276 0.000008423 0.000007601 0.000005189 -0.000002024 0.000001775 -0.000007198 0.000008300 -0.000006356 0.000003458 0.000005786 0.000009512 -0.000011976 -0.000001021 -0.000002968 -0.000001111 -0.000007313 -0.000001327 0.000003094 -0.000000927 -0.000021854 -0.000008105 -0.000017951 0.000003079 0.000007366 0.000009288 0.000012746 -0.000000991 0.000000171 0.000001199 -0.000002553 0.000005751 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:-.7693,1.247,-.7328;2.0307,1.9641,.3956;2.7313,2.4139,-.0867;-3.079,-.4807,.7411;-2.1875,-.8003,.9594;2.4562,1.2237,.8933;-3.4205,-1.1216,.1081;.1169,.7808,-.8775;.8617,1.2891,-.42;-2.2258,1.7853,-.4412;-2.6957,1.0378,.0032;-2.3741,2.5721,.0916;2.922,-.3386,1.4612;2.5021,-.8969,.7851;2.5618,-.6383,2.302;.0805,-.7108,-.5267;-.8481,-1.3081,-1.3416;1.3815,-1.1876,-.6923;-.2984,-.8292,.8352; Gaussian 16 GINC-CIBELES2-198 LAMSABHI Optimization 5H2O-BF3/ CONF2 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:-.7693,1.247,-.7328;2.0307,1.9641,.3956;2.7313,2.4139,-.0867;-3.079,-.4807,.7411;-2.1875,-.8003,.9594;2.4562,1.2237,.8933;-3.4205,-1.1216,.1081;.1169,.7809,-.8775;.8617,1.2891,-.42;-2.2258,1.7853,-.4412;-2.6957,1.0378,.0032;-2.3741,2.5721,.0916;2.922,-.3386,1.4612;2.5021,-.8969,.7851;2.5618,-.6383,2.302;.0805,-.7108,-.5267;-.8481,-1.3081,-1.3416;1.3815,-1.1876,-.6923;-.2984,-.8292,.8352; Optimization 5H2O-BF3/ CONF2 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/CONF2/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 11 13 9 16 11 12 14 15 17 18 19 1.0118 1.5799 0.9622 0.9884 1.5771 0.9719 0.9634 1.7314 1.7263 1.0111 1.5328 0.9884 0.9617 0.9722 0.9626 1.3723 1.3954 1.4186 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 106.8038 118.7191 105.0016 104.7154 100.4332 112.4493 110.4235 113.2558 113.7745 105.2825 121.5398 107.2347 100.0468 117.9141 105.4882 107.6835 106.4526 107.8956 114.3113 110.6726 109.5366 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 6 9 11 1 6 9 11 10 13 8 10 10 13 8 10 5 4 14 13 5 4 14 13 -1 -1 -1 -1 -2 -2 -2 -2 172.5162 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.232 175.0574 164.9728 182.0587 168.6116 177.1189 173.8593 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 19 -112.6039 120.4688 128.7986 1.8713 -102.9204 146.7181 20.3543 -90.0072 21.5133 -106.019 -86.6236 145.8441 -119.5613 0.9081 7.8459 128.3153 60.7877 -176.2073 -58.7058 -172.0302 -49.0252 68.4763 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00057 0.00084 0.00187 0.00363 0.00493 0.00695 0.00820 0.01022 0.01450 0.01524 0.01667 0.01806 0.01991 0.02239 0.02622 0.02727 0.02832 0.03033 0.03405 0.03506 0.03849 0.04907 0.05287 0.05585 0.06401 0.07488 0.08075 0.08582 0.09614 0.09790 0.11965 0.13241 0.14099 0.18912 0.20280 0.27980 0.31574 0.34289 0.37394 0.38363 0.41261 0.45112 0.45145 0.49408 0.49525 0.53602 0.53885 0.53960 0.54116 0.87883 0.99214 Angle between quadratic step and forces= 76.69 degrees. 1 2 0.00100436 0.00000056 0.00000049 0.00000007 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 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.91195 2.98565 1.81830 1.86781 2.98037 1.83666 1.82055 3.27178 3.26230 1.91071 2.89650 1.86773 1.81742 1.83713 1.81907 2.59334 2.63699 2.68083 1.86408 2.07204 1.83262 1.82763 1.75289 1.96261 1.92725 1.97669 1.98574 1.83753 2.12127 1.87160 1.74615 2.05799 1.84112 1.87943 1.85795 1.88313 1.99511 1.93160 1.91177 3.01098 2.93620 3.05533 2.87932 3.17752 2.94283 3.09131 3.03442 -1.96531 2.10258 2.24796 0.03266 -1.79630 2.56071 0.35525 -1.57092 0.37548 -1.85038 -1.51187 2.54546 -2.08674 0.01585 0.13694 2.23952 1.06095 -3.07540 -1.02461 -3.00249 -0.85565 1.19514 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -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 -0.00001 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 -0.00002 0.00003 0.00001 -0.00001 -0.00041 0.00002 0.00001 -0.00006 0.00036 0.00009 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00006 0.00002 0.00009 -0.00004 -0.00039 -0.00010 -0.00002 -0.00009 -0.00026 0.00011 -0.00014 -0.00009 0.00003 0.00062 0.00006 -0.00007 -0.00111 -0.00011 0.00003 0.00001 -0.00002 0.00008 -0.00001 -0.00009 -0.00014 -0.00012 -0.00004 0.00022 -0.00004 0.00019 0.00020 -0.00021 -0.00020 -0.00011 0.00021 0.00030 0.00094 0.00147 0.00046 0.00099 -0.00054 -0.00148 -0.00043 -0.00137 0.00139 0.00188 0.00114 0.00164 -0.00089 -0.00078 -0.00088 -0.00094 -0.00082 -0.00093 -0.00002 0.00003 0.00001 -0.00001 -0.00041 0.00002 0.00001 -0.00006 0.00036 0.00009 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00006 0.00002 0.00009 -0.00004 -0.00039 -0.00010 -0.00002 -0.00009 -0.00026 0.00011 -0.00014 -0.00009 0.00003 0.00062 0.00006 -0.00007 -0.00111 -0.00011 0.00003 0.00001 -0.00002 0.00008 -0.00001 -0.00009 -0.00014 -0.00012 -0.00004 0.00022 -0.00004 0.00019 0.00020 -0.00021 -0.00020 -0.00011 0.00021 0.00030 0.00094 0.00147 0.00046 0.00099 -0.00054 -0.00148 -0.00043 -0.00137 0.00139 0.00188 0.00114 0.00164 -0.00089 -0.00078 -0.00088 -0.00094 -0.00082 -0.00093 1.91193 2.98567 1.81831 1.86781 2.97996 1.83668 1.82056 3.27172 3.26265 1.91081 2.89650 1.86775 1.81742 1.83714 1.81908 2.59328 2.63701 2.68093 1.86403 2.07165 1.83252 1.82761 1.75280 1.96235 1.92736 1.97655 1.98565 1.83756 2.12189 1.87166 1.74607 2.05688 1.84100 1.87946 1.85796 1.88311 1.99519 1.93159 1.91169 3.01083 2.93608 3.05528 2.87954 3.17749 2.94302 3.09151 3.03421 -1.96551 2.10247 2.24817 0.03297 -1.79536 2.56219 0.35571 -1.56994 0.37494 -1.85186 -1.51230 2.54409 -2.08535 0.01773 0.13808 2.24116 1.06005 -3.07617 -1.02549 -3.00343 -0.85647 1.19421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000005 0.004156 0.001004 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.483210e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 565.1154129939 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) -0.0183430246 0.000000 3.102826 0.000000 3.746139 0.962206 0.000000 3.239147 5.674997 6.544015 0.000000 3.011040 5.074753 5.968290 0.971917 0.000000 3.612263 0.988403 1.566099 5.793664 5.066043 0.000000 3.653247 6.270579 7.098106 0.963394 1.532464 6.375959 0.000000 1.011760 2.585233 3.182344 3.798081 3.344355 2.967137 4.135723 0.000000 1.661311 1.577144 2.207175 4.473272 3.945447 2.066719 4.942502 1.011106 0.000000 1.579936 4.341683 5.009421 2.694536 2.940855 4.900765 3.190432 2.586063 3.127275 0.000000 2.072735 4.832241 5.599467 1.731353 2.133460 5.231498 2.280263 2.958434 3.591321 0.988360 0.000000 2.238480 4.456927 5.110996 3.199725 3.487268 5.078624 3.839061 3.217589 3.518330 0.961738 1.570052 0.000000 4.577452 2.689290 3.163617 6.045696 5.154759 1.726332 6.532339 3.819782 3.229986 5.884703 5.964766 6.196455 0.000000 4.195511 2.925664 3.431357 5.596745 4.693786 2.123888 5.965411 3.356790 2.986919 5.572348 5.601017 6.024276 0.972169 0.000000 4.884737 3.269414 3.879526 5.854905 4.938068 2.337254 6.390258 4.254491 3.743617 6.026641 5.977903 6.289311 0.962608 1.539977 0.000000 2.144207 3.436427 4.121180 3.412174 2.713018 3.376756 3.581771 1.532760 2.149707 3.399544 3.323520 4.145441 3.487702 2.760329 3.763481 0.000000 2.627841 4.691832 5.314218 3.162154 2.710455 4.724787 2.958651 2.347458 3.243234 3.503975 3.274967 4.408924 4.796819 3.989491 5.035146 1.372339 0.000000 3.248810 3.396822 3.893542 4.738166 3.951659 3.079529 4.868696 2.346941 2.545231 4.681198 4.696746 5.371588 2.780535 1.876955 3.265110 1.395434 2.325369 0.000000 2.644069 3.663406 4.532872 2.803953 1.893397 3.435909 3.219026 2.387093 2.721926 3.489968 3.150443 4.053425 3.317107 2.801721 3.220021 1.418636 2.295741 2.298644 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:-.8425,1.2144,-.6645;2.1133,1.8788,.006;2.7455,2.2889,-.5922;-2.9506,-.3865,1.2023;-2.0454,-.7271,1.2976;2.5885,1.1424,.463;-3.4003,-1.0372,.6523;-.0008,.7152,-.9215;.8176,1.2144,-.5999;-2.2238,1.8091,-.1804;-2.6417,1.0929,.3574;-2.2694,2.618,.3378;3.0921,-.4138,1.0151;2.5607,-.9811,.4311;2.8541,-.6729,1.9111;-.0242,-.7617,-.5119;-1.0803,-1.3561,-1.1558;1.2239,-1.2856,-.8507;-.1977,-.8212,.8948; 1.4603194 0.7534476 0.6472434 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= 2.26D-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 -707.070677504680 -707.070677505 1 7.049480431359e+02 -2.808685339017e+03 8.315695484069e+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= 2.67D+01 1.10D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 2.34D+00 2.58D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 2.75D-02 2.05D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 1.13D-04 1.18D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 2.27D-07 4.75D-05. 39 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.91D-10 1.55D-06. 3 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.47D-13 3.47D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 327 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.034 0.675 57.705 0.306 -1.430 50.738 69.858 1.297 67.369 0.527 -0.393 63.789 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2192.700S Fri Apr 21 22:38:09 2023 -24.65754 -24.65614 -24.64608 -19.18352 -19.15785 -19.15395 -19.15194 -19.14829 -6.87608 -1.21343 -1.17163 -1.16572 -1.08348 -1.05148 -1.04663 -1.03566 -1.03164 -0.60940 -0.60019 -0.57396 -0.56788 -0.56085 -0.55823 -0.53714 -0.51392 -0.50602 -0.45748 -0.44834 -0.43745 -0.42503 -0.41537 -0.41258 -0.40842 -0.39525 -0.39159 -0.38000 -0.37616 -0.35733 -0.35135 -0.34536 -0.34116 -0.01885 0.00234 0.01772 0.03507 0.04762 0.07420 0.08266 0.09237 0.10527 0.11772 0.12934 0.13234 0.14142 0.15204 0.15452 0.16561 0.16839 0.17056 0.18077 0.18510 0.18893 0.19990 0.20826 0.22047 0.22996 0.23453 0.24623 0.25298 0.25739 0.26299 0.26856 0.27737 0.28331 0.29207 0.29710 0.30882 0.32542 0.33135 0.33841 0.34473 0.36256 0.36867 0.37549 0.38146 0.40733 0.42184 0.45004 0.46145 0.46586 0.48959 0.49515 0.49786 0.51010 0.53262 0.54353 0.54534 0.55951 0.56241 0.58726 0.59775 0.61057 0.63286 0.66469 0.75368 0.90732 0.92052 0.92341 0.93553 0.95244 0.95500 0.97764 0.98146 0.99167 1.00701 1.02040 1.05617 1.06015 1.06447 1.07787 1.08688 1.14684 1.21117 1.22341 1.23298 1.23560 1.25731 1.28459 1.29818 1.31618 1.32229 1.34047 1.34766 1.37287 1.37562 1.38432 1.39796 1.40898 1.41873 1.42333 1.44247 1.44866 1.47451 1.48945 1.50838 1.53614 1.55824 1.56686 1.60271 1.60584 1.62354 1.66407 1.70009 1.71784 1.73651 1.75040 1.77739 1.84168 1.92956 1.96436 1.97751 1.99444 1.99942 2.02145 2.02536 2.10379 2.16228 2.20722 2.24019 2.27140 2.29058 2.30732 2.33009 2.37106 2.39745 2.48541 2.52782 2.53869 2.57635 2.64956 2.66506 2.68673 2.70021 2.78707 2.82009 3.07186 3.07438 3.09674 3.09956 3.11288 3.16614 3.16658 3.20194 3.23229 3.24775 3.27405 3.27883 3.29746 3.30490 3.42303 3.62304 3.65288 3.68452 3.70723 3.73599 3.77065 3.79363 3.80425 3.81384 3.82600 3.84042 3.85633 3.86522 3.87455 3.88185 3.89763 3.90351 3.95306 3.97952 4.07748 4.24596 4.26889 4.37811 4.63063 4.65192 4.95400 4.96679 4.97496 4.99357 5.05921 5.32058 5.34968 5.35805 5.37515 5.47569 5.59584 5.60304 5.62618 5.63260 5.73846 6.29728 6.33279 6.34095 6.38405 6.43455 6.44928 6.51869 6.59612 6.64169 14.53410 49.84091 49.85685 49.87334 49.89078 49.93573 66.81971 66.82551 66.84926 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 0.516715 -0.687304 0.286209 -0.551467 0.286610 0.414082 0.260659 -0.781763 0.514846 -0.670443 0.400109 0.275731 -0.567601 0.291961 0.264759 0.792851 -0.321397 -0.342998 -0.381560 -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 0.012987 -0.004199 0.249798 0.005397 -0.010881 0.792851 -0.321397 -0.342998 -0.381560 -0.00000 2.22301922e-01 1.09473839e+00 6.62778617e-01 6.30338497e+01 6.74921618e-01 5.77053446e+01 3.05875815e-01 -1.42960131e+00 5.07377966e+01 -7.5621 -5.2918 -2.1148 -0.0009 -0.0004 0.0008 25.9026 34.0292 47.2129 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 25.8956 34.0248 47.2106 68.2133 92.7245 100.3798 157.0990 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0706775 1.278E-9 7.431E-6 0.138949 0.1548019 -706.9158756 -706.9149314 -706.9753318 1.1254697,2.7411725,-3.8666422,2.5942037,0.5709527,-2.437595 C01 [X(B1F3H10O5)] 0.0856754 1.0739216 0.7256018 1.1261333 -0.3935653 -0.107594 -0.4012671 0.4154062 0.0237639 -0.158991 0.028635 0.3088555 -0.7173471 -0.044324 -0.228181 -0.1101326 -0.9189233 0.0241245 -0.2662934 0.0184129 -0.6983261 0.2122591 -0.0239165 0.0265222 0.0284618 0.3406293 0.0145881 0.0007041 0.0217338 0.2968554 -0.7517031 -0.1120882 0.0523947 -0.1266324 -0.6878949 0.1973927 0.0689756 0.1928859 -0.5748481 0.5958051 0.006531 -0.0507711 0.026324 0.2523928 -0.0350204 -0.0162373 -0.051688 0.3117812 0.2842668 -0.1358241 0.0929871 -0.1508244 0.7670953 -0.2359888 0.1213096 -0.2348595 0.4256647 0.3604277 0.0519517 0.0012332 0.0178256 0.2386842 -0.059501 -0.032979 -0.0481279 0.2792767 -1.2507836 -0.0210319 -0.1092733 -0.0154769 -1.1389345 -0.010456 -0.0975333 0.0163753 -0.5637179 0.9493143 0.3915775 0.3094209 0.4107626 0.4591215 0.1591442 0.3643633 0.1814455 0.4390854 -0.9761254 0.0346041 0.0155326 0.0693169 -0.8569543 0.1492729 0.039729 0.1764385 -0.5077392 0.3746271 0.175314 -0.0448267 0.1950785 0.7811328 -0.2257953 -0.0439309 -0.2259423 0.3254481 0.2930749 0.005991 0.0477027 -0.0256296 0.2969194 -0.0288625 0.0504077 -0.0710801 0.2550576 -0.6379335 0.1499728 -0.1686785 0.1582215 -0.7380097 0.047241 -0.1856286 0.0491677 -0.643458 0.4373201 -0.0354143 0.1347214 -0.0146173 0.2917254 0.0508135 0.1986382 0.0648295 0.447748 0.3095047 -0.0545946 0.0815922 -0.055298 0.2611957 0.0411638 0.0511331 0.00566 0.2941199 1.9738875 0.0400591 0.0878906 -0.006335 1.9213036 0.0579346 -0.0703701 0.000928 1.714726 -0.7517909 -0.1938749 -0.2323585 -0.1787828 -0.6155304 -0.1881789 -0.1988447 -0.1744273 -0.6571216 -1.0868513 0.1763159 -0.0452315 0.2087841 -0.5645956 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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:-.7693,1.247,-.7328;2.0307,1.9641,.3956;2.7313,2.4139,-.0867;-3.079,-.4807,.7411;-2.1875,-.8003,.9594;2.4562,1.2237,.8933;-3.4205,-1.1216,.1081;.1169,.7808,-.8775;.8617,1.2891,-.42;-2.2258,1.7853,-.4412;-2.6957,1.0378,.0032;-2.3741,2.5721,.0916;2.922,-.3386,1.4612;2.5021,-.8969,.7851;2.5618,-.6383,2.302;.0805,-.7108,-.5267;-.8481,-1.3081,-1.3416;1.3815,-1.1876,-.6923;-.2984,-.8292,.8352; 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:-.7693,1.247,-.7328;2.0307,1.9641,.3956;2.7313,2.4139,-.0867;-3.079,-.4807,.7411;-2.1875,-.8003,.9594;2.4562,1.2237,.8933;-3.4205,-1.1216,.1081;.1169,.7809,-.8775;.8617,1.2891,-.42;-2.2258,1.7853,-.4412;-2.6957,1.0378,.0032;-2.3741,2.5721,.0916;2.922,-.3386,1.4612;2.5021,-.8969,.7851;2.5618,-.6383,2.302;.0805,-.7108,-.5267;-.8481,-1.3081,-1.3416;1.3815,-1.1876,-.6923;-.2984,-.8292,.8352; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-BF3/ CONF2 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 41 565.1154129939 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) -0.0183430246 0.000000 3.102826 0.000000 3.746139 0.962206 0.000000 3.239147 5.674997 6.544015 0.000000 3.011040 5.074753 5.968290 0.971917 0.000000 3.612263 0.988403 1.566099 5.793664 5.066043 0.000000 3.653247 6.270579 7.098106 0.963394 1.532464 6.375959 0.000000 1.011760 2.585233 3.182344 3.798081 3.344355 2.967137 4.135723 0.000000 1.661311 1.577144 2.207175 4.473272 3.945447 2.066719 4.942502 1.011106 0.000000 1.579936 4.341683 5.009421 2.694536 2.940855 4.900765 3.190432 2.586063 3.127275 0.000000 2.072735 4.832241 5.599467 1.731353 2.133460 5.231498 2.280263 2.958434 3.591321 0.988360 0.000000 2.238480 4.456927 5.110996 3.199725 3.487268 5.078624 3.839061 3.217589 3.518330 0.961738 1.570052 0.000000 4.577452 2.689290 3.163617 6.045696 5.154759 1.726332 6.532339 3.819782 3.229986 5.884703 5.964766 6.196455 0.000000 4.195511 2.925664 3.431357 5.596745 4.693786 2.123888 5.965411 3.356790 2.986919 5.572348 5.601017 6.024276 0.972169 0.000000 4.884737 3.269414 3.879526 5.854905 4.938068 2.337254 6.390258 4.254491 3.743617 6.026641 5.977903 6.289311 0.962608 1.539977 0.000000 2.144207 3.436427 4.121180 3.412174 2.713018 3.376756 3.581771 1.532760 2.149707 3.399544 3.323520 4.145441 3.487702 2.760329 3.763481 0.000000 2.627841 4.691832 5.314218 3.162154 2.710455 4.724787 2.958651 2.347458 3.243234 3.503975 3.274967 4.408924 4.796819 3.989491 5.035146 1.372339 0.000000 3.248810 3.396822 3.893542 4.738166 3.951659 3.079529 4.868696 2.346941 2.545231 4.681198 4.696746 5.371588 2.780535 1.876955 3.265110 1.395434 2.325369 0.000000 2.644069 3.663406 4.532872 2.803953 1.893397 3.435909 3.219026 2.387093 2.721926 3.489968 3.150443 4.053425 3.317107 2.801721 3.220021 1.418636 2.295741 2.298644 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:-.8425,1.2144,-.6645;2.1133,1.8788,.006;2.7455,2.2889,-.5922;-2.9506,-.3865,1.2023;-2.0454,-.7271,1.2976;2.5885,1.1424,.463;-3.4003,-1.0372,.6523;-.0008,.7152,-.9215;.8176,1.2144,-.5999;-2.2238,1.8091,-.1804;-2.6417,1.0929,.3574;-2.2694,2.618,.3378;3.0921,-.4138,1.0151;2.5607,-.9811,.4311;2.8541,-.6729,1.9111;-.0242,-.7617,-.5119;-1.0803,-1.3561,-1.1558;1.2239,-1.2856,-.8507;-.1977,-.8212,.8948; 1.4603194 0.7534476 0.6472434 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= 2.26D-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 -707.070677504676 -707.070677505 1 7.049480423332e+02 -2.808685338464e+03 8.315695486568e+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. PT33.800S Fri Apr 21 22:38:13 2023 -24.65754 -24.65614 -24.64608 -19.18352 -19.15785 -19.15395 -19.15194 -19.14829 -6.87608 -1.21343 -1.17163 -1.16572 -1.08348 -1.05148 -1.04663 -1.03566 -1.03164 -0.60940 -0.60019 -0.57396 -0.56788 -0.56085 -0.55823 -0.53714 -0.51392 -0.50602 -0.45748 -0.44834 -0.43745 -0.42503 -0.41537 -0.41258 -0.40842 -0.39525 -0.39159 -0.38000 -0.37616 -0.35733 -0.35135 -0.34536 -0.34116 -0.01885 0.00234 0.01772 0.03507 0.04762 0.07420 0.08266 0.09237 0.10527 0.11772 0.12934 0.13234 0.14142 0.15204 0.15452 0.16561 0.16839 0.17056 0.18077 0.18510 0.18893 0.19990 0.20826 0.22047 0.22996 0.23453 0.24623 0.25298 0.25739 0.26299 0.26856 0.27737 0.28331 0.29207 0.29710 0.30882 0.32542 0.33135 0.33841 0.34473 0.36256 0.36867 0.37549 0.38146 0.40733 0.42184 0.45004 0.46145 0.46586 0.48959 0.49515 0.49786 0.51010 0.53262 0.54353 0.54534 0.55951 0.56241 0.58726 0.59775 0.61057 0.63286 0.66469 0.75368 0.90732 0.92052 0.92341 0.93553 0.95244 0.95500 0.97764 0.98146 0.99167 1.00701 1.02040 1.05617 1.06015 1.06447 1.07787 1.08688 1.14684 1.21117 1.22341 1.23298 1.23560 1.25731 1.28459 1.29818 1.31618 1.32229 1.34047 1.34766 1.37287 1.37562 1.38432 1.39796 1.40898 1.41873 1.42333 1.44247 1.44866 1.47451 1.48945 1.50838 1.53614 1.55824 1.56686 1.60271 1.60584 1.62354 1.66407 1.70009 1.71784 1.73651 1.75040 1.77739 1.84168 1.92956 1.96436 1.97751 1.99444 1.99942 2.02145 2.02536 2.10379 2.16228 2.20722 2.24019 2.27140 2.29058 2.30732 2.33009 2.37106 2.39745 2.48541 2.52782 2.53869 2.57635 2.64956 2.66506 2.68673 2.70021 2.78707 2.82009 3.07186 3.07438 3.09674 3.09956 3.11288 3.16614 3.16658 3.20194 3.23229 3.24775 3.27405 3.27883 3.29746 3.30490 3.42303 3.62304 3.65288 3.68452 3.70723 3.73599 3.77065 3.79363 3.80425 3.81384 3.82600 3.84042 3.85633 3.86522 3.87455 3.88185 3.89763 3.90351 3.95306 3.97952 4.07748 4.24596 4.26889 4.37811 4.63063 4.65192 4.95400 4.96679 4.97496 4.99357 5.05921 5.32058 5.34968 5.35805 5.37515 5.47569 5.59584 5.60304 5.62618 5.63260 5.73846 6.29728 6.33279 6.34095 6.38405 6.43455 6.44928 6.51869 6.59612 6.64169 14.53410 49.84091 49.85685 49.87334 49.89078 49.93573 66.81971 66.82551 66.84926 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 0.516715 -0.687304 0.286209 -0.551467 0.286610 0.414082 0.260659 -0.781763 0.514846 -0.670442 0.400109 0.275731 -0.567601 0.291961 0.264760 0.792851 -0.321397 -0.342998 -0.381560 -0.00000 0.5650 2.7825 1.6846 3.3015 -49.7513 -48.2784 -56.4766 2.9938 -0.4792 -4.0849 1.7508 3.2237 -4.9746 2.9938 -0.4792 -4.0849 -13.1703 16.8447 8.8590 -5.3143 6.3353 -5.0557 21.9752 -0.1398 5.1812 -15.8938 -1269.5171 -453.4303 -270.6382 96.8893 -3.1745 -15.4236 -8.7498 42.1403 -5.8717 -219.0594 -263.9070 -132.6402 -14.3846 -37.3693 -6.2954 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-198 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0706775 RMSD=1.204e-09 Dipole=0.0856752,1.0739216,0.725602 Quadrupole=1.1254687,2.7411732,-3.8666419,2.5942037,0.5709536,-2.4375954 PG=C01 [X(B1F3H10O5)] 0 -0.7693200782 1.2470018765 -0.7327662803 0 2.0306760827 1.9641275633 0.3956313977 0 2.7313182372 2.4139097187 -0.0866921965 0 -3.0790111472 -0.4807291271 0.7411219348 0 -2.1874897646 -0.8003486029 0.9594252002 0 2.4561733189 1.2237104514 0.893300457 0 -3.4205406962 -1.1215975155 0.1080553698 0 0.1169185061 0.7808499585 -0.8774804488 0 0.8617488692 1.2890937345 -0.4200404267 0 -2.2258413177 1.7852683381 -0.4411977902 0 -2.6956880606 1.0378431563 0.0031623284 0 -2.3741166936 2.5720617939 0.0916348986 0 2.921970039 -0.3385908796 1.4611663937 0 2.5020642218 -0.8969236274 0.785106782 0 2.5617893464 -0.6382958234 2.3020354672 0 0.0805145282 -0.7107898561 -0.526712081 0 -0.8481464266 -1.3081119165 -1.34164066 0 1.3814669629 -1.1875909173 -0.6923015749 0 -0.2983896679 -0.8292094711 0.8352487281 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:-.7693,1.247,-.7328;2.0307,1.9641,.3956;2.7313,2.4139,-.0867;-3.079,-.4807,.7411;-2.1875,-.8003,.9594;2.4562,1.2237,.8933;-3.4205,-1.1216,.1081;.1169,.7809,-.8775;.8617,1.2891,-.42;-2.2258,1.7853,-.4412;-2.6957,1.0378,.0032;-2.3741,2.5721,.0916;2.922,-.3386,1.4612;2.5021,-.8969,.7851;2.5618,-.6383,2.302;.0805,-.7108,-.5267;-.8481,-1.3081,-1.3416;1.3815,-1.1876,-.6923;-.2984,-.8292,.8352; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 5H2O-BF3/ CONF2 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 41 565.1154129939 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) -0.0183430246 0.000000 3.102826 0.000000 3.746139 0.962206 0.000000 3.239147 5.674997 6.544015 0.000000 3.011040 5.074753 5.968290 0.971917 0.000000 3.612263 0.988403 1.566099 5.793664 5.066043 0.000000 3.653247 6.270579 7.098106 0.963394 1.532464 6.375959 0.000000 1.011760 2.585233 3.182344 3.798081 3.344355 2.967137 4.135723 0.000000 1.661311 1.577144 2.207175 4.473272 3.945447 2.066719 4.942502 1.011106 0.000000 1.579936 4.341683 5.009421 2.694536 2.940855 4.900765 3.190432 2.586063 3.127275 0.000000 2.072735 4.832241 5.599467 1.731353 2.133460 5.231498 2.280263 2.958434 3.591321 0.988360 0.000000 2.238480 4.456927 5.110996 3.199725 3.487268 5.078624 3.839061 3.217589 3.518330 0.961738 1.570052 0.000000 4.577452 2.689290 3.163617 6.045696 5.154759 1.726332 6.532339 3.819782 3.229986 5.884703 5.964766 6.196455 0.000000 4.195511 2.925664 3.431357 5.596745 4.693786 2.123888 5.965411 3.356790 2.986919 5.572348 5.601017 6.024276 0.972169 0.000000 4.884737 3.269414 3.879526 5.854905 4.938068 2.337254 6.390258 4.254491 3.743617 6.026641 5.977903 6.289311 0.962608 1.539977 0.000000 2.144207 3.436427 4.121180 3.412174 2.713018 3.376756 3.581771 1.532760 2.149707 3.399544 3.323520 4.145441 3.487702 2.760329 3.763481 0.000000 2.627841 4.691832 5.314218 3.162154 2.710455 4.724787 2.958651 2.347458 3.243234 3.503975 3.274967 4.408924 4.796819 3.989491 5.035146 1.372339 0.000000 3.248810 3.396822 3.893542 4.738166 3.951659 3.079529 4.868696 2.346941 2.545231 4.681198 4.696746 5.371588 2.780535 1.876955 3.265110 1.395434 2.325369 0.000000 2.644069 3.663406 4.532872 2.803953 1.893397 3.435909 3.219026 2.387093 2.721926 3.489968 3.150443 4.053425 3.317107 2.801721 3.220021 1.418636 2.295741 2.298644 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:-.8425,1.2144,-.6645;2.1133,1.8788,.006;2.7455,2.2889,-.5922;-2.9506,-.3865,1.2023;-2.0454,-.7271,1.2976;2.5885,1.1424,.463;-3.4003,-1.0372,.6523;-.0008,.7152,-.9215;.8176,1.2144,-.5999;-2.2238,1.8091,-.1804;-2.6417,1.0929,.3574;-2.2694,2.618,.3378;3.0921,-.4138,1.0151;2.5607,-.9811,.4311;2.8541,-.6729,1.9111;-.0242,-.7617,-.5119;-1.0803,-1.3561,-1.1558;1.2239,-1.2856,-.8507;-.1977,-.8212,.8948; 1.4603194 0.7534476 0.6472434 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= 2.26D-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 -707.070677504676 -707.070677505 1 7.049480423332e+02 -2.808685338464e+03 8.315695486568e+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 7.8998 156.95 0.0438 0.000 40 42 -0.10751 41 42 0.61784 41 43 -0.29020 -706.780366247 2 Singlet-A 7.9305 156.34 0.0762 0.000 40 42 0.63486 40 43 0.23122 40 44 -0.11000 41 43 -0.10050 3 Singlet-A 8.1033 153.00 0.0695 0.000 39 42 0.62844 39 43 -0.22054 4 Singlet-A 8.2157 150.91 0.0324 0.000 38 42 0.63754 38 43 0.18484 39 43 0.13009 40 44 -0.10148 5 Singlet-A 8.5660 144.74 0.0106 0.000 41 42 0.32291 41 43 0.59015 41 44 0.11051 6 Singlet-A 8.7746 141.30 0.0123 0.000 37 42 0.40072 38 42 0.10444 39 42 -0.20183 39 43 -0.35114 40 42 -0.12529 40 43 0.31472 41 44 0.12802 7 Singlet-A 8.7930 141.00 0.0024 0.000 37 42 -0.21410 39 43 0.21197 40 42 -0.24863 40 43 0.51488 40 44 -0.20231 8 Singlet-A 8.9181 139.02 0.0039 0.000 37 42 0.42735 38 43 -0.21278 39 42 0.18744 39 43 0.33409 40 44 0.16715 41 44 -0.20871 41 45 0.10104 9 Singlet-A 8.9820 138.04 0.0020 0.000 37 42 -0.29305 38 42 0.17477 38 43 -0.20996 39 43 -0.21685 40 43 0.17167 40 44 0.42106 40 45 0.17673 41 44 -0.16543 10 Singlet-A 9.0250 137.38 0.0068 0.000 36 42 0.50152 39 43 0.21544 40 44 0.16954 41 44 0.34739 41 45 -0.11729 11 Singlet-A 9.0323 137.27 0.0008 0.000 36 42 0.47646 39 43 -0.17407 40 44 -0.14440 41 43 0.10588 41 44 -0.40228 41 45 0.15361 12 Singlet-A 9.0803 136.54 0.0040 0.000 38 42 -0.14752 38 43 0.54556 38 45 0.10751 40 43 0.16222 40 44 0.31012 13 Singlet-A 9.2306 134.32 0.0034 0.000 39 44 0.60994 39 45 -0.22531 39 46 0.11501 14 Singlet-A 9.3253 132.95 0.0030 0.000 33 42 -0.11409 35 42 0.60952 38 44 0.22832 15 Singlet-A 9.3459 132.66 0.0053 0.000 35 42 -0.24725 38 43 -0.17133 38 44 0.58259 38 45 0.15598 16 Singlet-A 9.4062 131.81 0.0049 0.000 33 43 0.10584 34 42 0.66356 17 Singlet-A 9.5053 130.44 0.0011 0.000 37 43 0.23142 41 44 0.25550 41 45 0.56778 18 Singlet-A 9.5327 130.06 0.0030 0.000 33 42 -0.12340 37 43 0.62014 41 45 -0.23006 19 Singlet-A 9.6360 128.67 0.0037 0.000 33 42 -0.32107 34 43 -0.11972 35 42 -0.11850 36 43 0.57039 37 43 -0.13471 20 Singlet-A 9.6849 128.02 0.0048 0.000 32 42 0.10830 37 44 0.10681 39 44 -0.12006 39 45 -0.19408 40 44 -0.21067 40 45 0.57194 PT2057.500S Fri Apr 21 22:42:31 2023 -24.65754 -24.65614 -24.64608 -19.18352 -19.15785 -19.15395 -19.15194 -19.14829 -6.87608 -1.21343 -1.17163 -1.16572 -1.08348 -1.05148 -1.04663 -1.03566 -1.03164 -0.60940 -0.60019 -0.57396 -0.56788 -0.56085 -0.55823 -0.53714 -0.51392 -0.50602 -0.45748 -0.44834 -0.43745 -0.42503 -0.41537 -0.41258 -0.40842 -0.39525 -0.39159 -0.38000 -0.37616 -0.35733 -0.35135 -0.34536 -0.34116 -0.01885 0.00234 0.01772 0.03507 0.04762 0.07420 0.08266 0.09237 0.10527 0.11772 0.12934 0.13234 0.14142 0.15204 0.15452 0.16561 0.16839 0.17056 0.18077 0.18510 0.18893 0.19990 0.20826 0.22047 0.22996 0.23453 0.24623 0.25298 0.25739 0.26299 0.26856 0.27737 0.28331 0.29207 0.29710 0.30882 0.32542 0.33135 0.33841 0.34473 0.36256 0.36867 0.37549 0.38146 0.40733 0.42184 0.45004 0.46145 0.46586 0.48959 0.49515 0.49786 0.51010 0.53262 0.54353 0.54534 0.55951 0.56241 0.58726 0.59775 0.61057 0.63286 0.66469 0.75368 0.90732 0.92052 0.92341 0.93553 0.95244 0.95500 0.97764 0.98146 0.99167 1.00701 1.02040 1.05617 1.06015 1.06447 1.07787 1.08688 1.14684 1.21117 1.22341 1.23298 1.23560 1.25731 1.28459 1.29818 1.31618 1.32229 1.34047 1.34766 1.37287 1.37562 1.38432 1.39796 1.40898 1.41873 1.42333 1.44247 1.44866 1.47451 1.48945 1.50838 1.53614 1.55824 1.56686 1.60271 1.60584 1.62354 1.66407 1.70009 1.71784 1.73651 1.75040 1.77739 1.84168 1.92956 1.96436 1.97751 1.99444 1.99942 2.02145 2.02536 2.10379 2.16228 2.20722 2.24019 2.27140 2.29058 2.30732 2.33009 2.37106 2.39745 2.48541 2.52782 2.53869 2.57635 2.64956 2.66506 2.68673 2.70021 2.78707 2.82009 3.07186 3.07438 3.09674 3.09956 3.11288 3.16614 3.16658 3.20194 3.23229 3.24775 3.27405 3.27883 3.29746 3.30490 3.42303 3.62304 3.65288 3.68452 3.70723 3.73599 3.77065 3.79363 3.80425 3.81384 3.82600 3.84042 3.85633 3.86522 3.87455 3.88185 3.89763 3.90351 3.95306 3.97952 4.07748 4.24596 4.26889 4.37811 4.63063 4.65192 4.95400 4.96679 4.97496 4.99357 5.05921 5.32058 5.34968 5.35805 5.37515 5.47569 5.59584 5.60304 5.62618 5.63260 5.73846 6.29728 6.33279 6.34095 6.38405 6.43455 6.44928 6.51869 6.59612 6.64169 14.53410 49.84091 49.85685 49.87334 49.89078 49.93573 66.81971 66.82551 66.84926 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 0.516715 -0.687304 0.286209 -0.551467 0.286610 0.414082 0.260659 -0.781763 0.514846 -0.670442 0.400109 0.275731 -0.567601 0.291961 0.264760 0.792851 -0.321397 -0.342998 -0.381560 -0.00000 0.5650 2.7825 1.6846 3.3015 -49.7513 -48.2784 -56.4766 2.9938 -0.4792 -4.0849 1.7508 3.2237 -4.9746 2.9938 -0.4792 -4.0849 -13.1703 16.8447 8.8590 -5.3143 6.3353 -5.0557 21.9752 -0.1398 5.1812 -15.8938 -1269.5171 -453.4303 -270.6382 96.8893 -3.1745 -15.4236 -8.7498 42.1403 -5.8717 -219.0594 -263.9070 -132.6402 -14.3846 -37.3693 -6.2954 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-198 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0706775 RMSD=1.204e-09 PG=C01 [X(B1F3H10O5)] 0 -0.7693200782 1.2470018765 -0.7327662803 0 2.0306760827 1.9641275633 0.3956313977 0 2.7313182372 2.4139097187 -0.0866921965 0 -3.0790111472 -0.4807291271 0.7411219348 0 -2.1874897646 -0.8003486029 0.9594252002 0 2.4561733189 1.2237104514 0.893300457 0 -3.4205406962 -1.1215975155 0.1080553698 0 0.1169185061 0.7808499585 -0.8774804488 0 0.8617488692 1.2890937345 -0.4200404267 0 -2.2258413177 1.7852683381 -0.4411977902 0 -2.6956880606 1.0378431563 0.0031623284 0 -2.3741166936 2.5720617939 0.0916348986 0 2.921970039 -0.3385908796 1.4611663937 0 2.5020642218 -0.8969236274 0.785106782 0 2.5617893464 -0.6382958234 2.3020354672 0 0.0805145282 -0.7107898561 -0.526712081 0 -0.8481464266 -1.3081119165 -1.34164066 0 1.3814669629 -1.1875909173 -0.6923015749 0 -0.2983896679 -0.8292094711 0.8352487281 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:-.7693,1.247,-.7328;2.0307,1.9641,.3956;2.7313,2.4139,-.0867;-3.079,-.4807,.7411;-2.1875,-.8003,.9594;2.4562,1.2237,.8933;-3.4205,-1.1216,.1081;.1169,.7809,-.8775;.8617,1.2891,-.42;-2.2258,1.7853,-.4412;-2.6957,1.0378,.0032;-2.3741,2.5721,.0916;2.922,-.3386,1.4612;2.5021,-.8969,.7851;2.5618,-.6383,2.302;.0805,-.7108,-.5267;-.8481,-1.3081,-1.3416;1.3815,-1.1876,-.6923;-.2984,-.8292,.8352; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF2 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-BF3/ CONF2 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 41 565.1154129939 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) -0.0183430246 0.000000 3.102826 0.000000 3.746139 0.962206 0.000000 3.239147 5.674997 6.544015 0.000000 3.011040 5.074753 5.968290 0.971917 0.000000 3.612263 0.988403 1.566099 5.793664 5.066043 0.000000 3.653247 6.270579 7.098106 0.963394 1.532464 6.375959 0.000000 1.011760 2.585233 3.182344 3.798081 3.344355 2.967137 4.135723 0.000000 1.661311 1.577144 2.207175 4.473272 3.945447 2.066719 4.942502 1.011106 0.000000 1.579936 4.341683 5.009421 2.694536 2.940855 4.900765 3.190432 2.586063 3.127275 0.000000 2.072735 4.832241 5.599467 1.731353 2.133460 5.231498 2.280263 2.958434 3.591321 0.988360 0.000000 2.238480 4.456927 5.110996 3.199725 3.487268 5.078624 3.839061 3.217589 3.518330 0.961738 1.570052 0.000000 4.577452 2.689290 3.163617 6.045696 5.154759 1.726332 6.532339 3.819782 3.229986 5.884703 5.964766 6.196455 0.000000 4.195511 2.925664 3.431357 5.596745 4.693786 2.123888 5.965411 3.356790 2.986919 5.572348 5.601017 6.024276 0.972169 0.000000 4.884737 3.269414 3.879526 5.854905 4.938068 2.337254 6.390258 4.254491 3.743617 6.026641 5.977903 6.289311 0.962608 1.539977 0.000000 2.144207 3.436427 4.121180 3.412174 2.713018 3.376756 3.581771 1.532760 2.149707 3.399544 3.323520 4.145441 3.487702 2.760329 3.763481 0.000000 2.627841 4.691832 5.314218 3.162154 2.710455 4.724787 2.958651 2.347458 3.243234 3.503975 3.274967 4.408924 4.796819 3.989491 5.035146 1.372339 0.000000 3.248810 3.396822 3.893542 4.738166 3.951659 3.079529 4.868696 2.346941 2.545231 4.681198 4.696746 5.371588 2.780535 1.876955 3.265110 1.395434 2.325369 0.000000 2.644069 3.663406 4.532872 2.803953 1.893397 3.435909 3.219026 2.387093 2.721926 3.489968 3.150443 4.053425 3.317107 2.801721 3.220021 1.418636 2.295741 2.298644 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:-.8425,1.2144,-.6645;2.1133,1.8788,.006;2.7455,2.2889,-.5922;-2.9506,-.3865,1.2023;-2.0454,-.7271,1.2976;2.5885,1.1424,.463;-3.4003,-1.0372,.6523;-.0008,.7152,-.9215;.8176,1.2144,-.5999;-2.2238,1.8091,-.1804;-2.6417,1.0929,.3574;-2.2694,2.618,.3378;3.0921,-.4138,1.0151;2.5607,-.9811,.4311;2.8541,-.6729,1.9111;-.0242,-.7617,-.5119;-1.0803,-1.3561,-1.1558;1.2239,-1.2856,-.8507;-.1977,-.8212,.8948; 1.4603194 0.7534476 0.6472434 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= 4.73D-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 -707.074700776382 -707.110254143211 -0.035553366828 -707.110441212504 -0.000187069294 -707.110712126547 -0.000270914043 -707.110727427351 -0.000015300804 -707.110728430305 -0.000001002955 -707.110728490425 -0.000000060119 -707.110728500943 -0.000000010518 -707.110728500968 -0.000000000025 -707.110728501035 -0.000000000066 -707.110728501 10 7.048316199273e+02 -2.808881372393e+03 8.318419539948e+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. PT898.800S Fri Apr 21 22:44:24 2023 -24.65448 -24.65208 -24.64282 -19.18015 -19.15654 -19.15279 -19.15053 -19.14675 -6.86408 -1.20784 -1.16687 -1.16073 -1.07973 -1.04887 -1.04386 -1.03290 -1.02884 -0.60565 -0.59535 -0.57121 -0.56519 -0.55798 -0.55505 -0.53268 -0.50944 -0.50179 -0.45587 -0.44673 -0.43533 -0.42306 -0.41329 -0.41108 -0.40695 -0.39360 -0.38971 -0.37782 -0.37444 -0.35646 -0.35060 -0.34469 -0.34042 -0.01848 0.00207 0.01693 0.03457 0.04667 0.07324 0.08143 0.09116 0.10360 0.11535 0.12757 0.13084 0.14032 0.15019 0.15221 0.16327 0.16416 0.16755 0.17735 0.18175 0.18589 0.19495 0.20413 0.21568 0.22625 0.23050 0.23364 0.24536 0.24724 0.25104 0.25737 0.27379 0.27769 0.28564 0.29123 0.29667 0.31090 0.31453 0.32163 0.33466 0.35338 0.35698 0.36323 0.36891 0.39479 0.40078 0.41098 0.42212 0.43463 0.44388 0.45836 0.46528 0.47171 0.48733 0.50219 0.50865 0.52112 0.52341 0.52802 0.54295 0.54597 0.56375 0.57316 0.60071 0.61575 0.62770 0.64232 0.64745 0.66571 0.67318 0.68251 0.70275 0.71836 0.73551 0.75935 0.77181 0.77971 0.79064 0.80670 0.82084 0.82349 0.83205 0.84106 0.85184 0.86894 0.90681 0.91745 0.93102 0.93687 0.94811 0.95404 0.96615 0.97068 0.99224 1.00437 1.01424 1.02268 1.03229 1.04148 1.05781 1.07839 1.09265 1.09735 1.10152 1.11692 1.12058 1.12480 1.14058 1.15317 1.16414 1.16675 1.20059 1.20451 1.21007 1.22760 1.24143 1.25732 1.25912 1.26937 1.29429 1.30043 1.31333 1.31809 1.32613 1.33843 1.35163 1.36623 1.37316 1.37860 1.41158 1.41991 1.42393 1.43005 1.44741 1.45412 1.46112 1.46641 1.48646 1.50877 1.52330 1.53681 1.55275 1.56188 1.57227 1.58069 1.59307 1.60077 1.62065 1.64847 1.65455 1.67459 1.68374 1.70287 1.71794 1.74170 1.76153 1.76879 1.79449 1.81584 1.83274 1.84560 1.91177 1.98583 2.00875 2.01953 2.07374 2.12625 2.16326 2.16939 2.19145 2.20607 2.23879 2.26202 2.27430 2.31803 2.38510 2.50132 2.55349 2.58383 2.64939 2.66358 2.69787 2.71978 2.75626 2.75695 2.76210 2.77133 2.79698 2.81320 2.83279 2.88251 2.98308 3.02296 3.09309 3.12166 3.12849 3.16468 3.17540 3.22554 3.24304 3.26827 3.29701 3.32859 3.34106 3.35700 3.36320 3.36916 3.38246 3.41003 3.41834 3.44023 3.45902 3.47723 3.49708 3.49881 3.51164 3.52667 3.61527 3.62952 3.65784 3.69993 3.71635 3.75222 3.76278 3.77197 3.93437 3.99881 4.01096 4.01381 4.02508 4.14551 4.15575 4.16336 4.17260 4.18970 4.23032 4.26628 4.27928 4.30575 4.31742 4.39472 4.59168 4.60469 4.60884 4.61082 4.64812 4.66070 4.67428 4.69917 4.70441 4.72945 4.73508 4.74293 4.76376 4.76946 4.79473 4.81364 4.82396 4.84016 4.88814 4.90632 4.92265 4.94847 4.95040 4.97618 4.99326 5.04143 5.04697 5.06217 5.06691 5.07751 5.11847 5.12909 5.13760 5.15064 5.15425 5.18647 5.19963 5.23159 5.24033 5.26807 5.27993 5.29426 5.30367 5.36788 5.37403 5.37690 5.39110 5.39765 5.42340 5.44750 5.45362 5.49006 5.52108 5.54278 5.55800 5.58780 5.59493 5.59626 5.60106 5.66530 5.69501 5.71510 5.74588 5.75412 5.76848 5.77958 5.79368 5.84313 5.90466 6.08058 6.41700 6.45107 6.49689 6.50931 6.54668 6.58921 6.64538 6.64817 6.65110 6.66187 6.70052 6.71258 6.74539 6.76464 6.77852 6.79347 6.87437 6.90172 6.92021 6.92790 6.94349 6.94874 6.97802 6.98887 7.01749 7.02579 7.03846 7.06763 7.08970 7.13267 7.19067 7.24288 7.32445 7.36209 7.43767 7.45067 7.48539 7.62653 8.01025 8.04395 14.35475 14.36044 14.36348 14.36927 14.37586 14.38304 14.40737 14.41843 14.42532 14.42979 14.44785 14.45526 14.46698 14.46895 14.57851 14.64681 14.65128 14.65233 14.66373 14.78888 14.95156 15.02451 15.03037 15.06286 15.07137 16.02839 19.32735 19.35087 19.35795 19.37137 19.38029 19.39900 19.41527 19.41892 19.44415 19.47238 19.49829 19.54321 19.59998 19.60324 19.61713 49.98264 49.99391 49.99787 50.00339 50.08068 66.99557 67.05802 67.08186 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 0.565443 -0.700596 0.242941 -0.572475 0.312300 0.450060 0.237446 -1.045697 0.578779 -0.669149 0.440258 0.227649 -0.568091 0.314704 0.232201 1.062807 -0.335278 -0.368344 -0.404960 -0.00000 0.5557 2.8487 1.6245 3.3261 -48.9701 -48.0927 -55.8735 2.8115 -0.4458 -3.9263 2.0086 2.8860 -4.8947 2.8115 -0.4458 -3.9263 -12.2826 17.1538 8.7126 -5.1182 6.5738 -4.2301 20.9627 -0.0162 4.6891 -15.1851 -1251.4274 -451.8616 -268.5927 93.5653 -3.3675 -14.8923 -7.7666 40.3558 -5.6023 -220.7937 -260.3392 -132.1423 -13.9482 -35.9590 -6.6505 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-198 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1107285 RMSD=2.462e-09 Dipole=0.0847208,1.1007482,0.7025624 Quadrupole=1.3162388,2.4744802,-3.7907191,2.4555972,0.6063437,-2.3513434 PG=C01 [X(B1F3H10O5)] 0 -0.7693200782 1.2470018765 -0.7327662803 0 2.0306760827 1.9641275633 0.3956313977 0 2.7313182372 2.4139097187 -0.0866921965 0 -3.0790111472 -0.4807291271 0.7411219348 0 -2.1874897646 -0.8003486029 0.9594252002 0 2.4561733189 1.2237104514 0.893300457 0 -3.4205406962 -1.1215975155 0.1080553698 0 0.1169185061 0.7808499585 -0.8774804488 0 0.8617488692 1.2890937345 -0.4200404267 0 -2.2258413177 1.7852683381 -0.4411977902 0 -2.6956880606 1.0378431563 0.0031623284 0 -2.3741166936 2.5720617939 0.0916348986 0 2.921970039 -0.3385908796 1.4611663937 0 2.5020642218 -0.8969236274 0.785106782 0 2.5617893464 -0.6382958234 2.3020354672 0 0.0805145282 -0.7107898561 -0.526712081 0 -0.8481464266 -1.3081119165 -1.34164066 0 1.3814669629 -1.1875909173 -0.6923015749 0 -0.2983896679 -0.8292094711 0.8352487281