Gaussian 16 GINC-CIBELES2-162 LAMSABHI Optimization acidity/ CONF7 gas EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 46 46 286 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(BF3H11O6)] C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7984,-.2727,-.0527;-1.6307,-1.6392,.2787;-1.326,-.0675,-1.3587;-3.1537,.0407,.0389;-1.0119,.5792,.8539;-1.5134,.7246,1.6587;2.1977,.2351,1.0097;-.0258,2.184,.4938;1.4769,-1.8685,.8847;1.4553,-.8555,-1.9599;.5421,-.5452,-1.9502;2.7857,1.0753,-.5142;2.1514,1.8021,-.4584;1.4567,-1.558,-1.2802;2.3798,.4294,-1.1311;.6688,2.8568,.599;1.1324,2.5664,1.3882;1.6711,-.1787,1.723;.7539,.0252,1.482;1.1838,-2.5573,.2595;.2227,-2.4737,.2742; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141419/Gau-6057.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141419/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/gas #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 acidity/ CONF7 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 3 5 5 5 7 7 8 9 9 10 10 10 12 12 13 14 16 18 20 2 3 4 5 21 11 6 8 19 12 18 16 18 20 11 14 15 13 15 16 20 17 19 21 1.416 1.404 1.3941 1.4718 2.0326 2.0168 0.9593 1.9177 1.9543 1.8369 0.9784 0.9728 1.8963 0.9753 0.9646 0.9775 1.7868 0.9663 0.9811 2.1044 1.8557 0.9603 0.9701 0.9649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 4 1 1 1 1 1 6 6 8 5 18 11 11 14 3 7 7 13 12 10 8 8 13 7 7 9 9 9 14 2 1 1 1 1 1 1 2 3 5 5 5 5 5 5 8 9 10 10 10 11 12 12 12 13 14 16 16 16 18 18 18 20 20 20 21 3 4 5 4 5 5 21 11 6 8 19 8 19 19 16 20 14 15 15 10 13 15 15 16 20 13 17 17 9 19 19 14 21 21 20 108.5987 108.463 110.5549 110.8174 107.9769 110.4185 120.2393 123.3563 108.9756 130.052 121.1122 107.4267 104.2227 80.3813 157.7772 160.6495 103.0286 104.7068 101.1621 162.9596 94.9349 95.0517 105.0664 150.2809 164.5209 95.8568 102.9697 85.4847 96.2971 103.8178 88.8898 96.1655 103.2008 96.4533 160.7203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 A38 A39 A40 A41 12 10 5 12 10 5 7 15 19 7 15 19 18 12 18 18 12 18 1 5 10 1 5 10 -1 -1 -1 -2 -2 -2 166.2466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.1776 176.5851 182.3594 173.5791 174.5944 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3 4 5 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 19 1 1 6 6 8 8 11 11 14 14 13 13 15 15 5 5 20 20 18 18 14 15 11 15 7 15 12 12 10 10 9 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 8 8 9 9 9 9 10 10 10 10 12 12 13 13 14 14 20 20 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 21 11 8 8 8 18 18 18 18 18 18 12 12 12 12 18 18 18 18 16 16 18 18 20 20 11 11 14 14 13 13 16 16 20 20 21 21 21 21 21 11 11 11 6 8 19 6 8 19 6 8 19 20 10 16 16 16 7 9 7 9 7 9 7 13 7 13 9 19 9 19 13 17 7 19 14 21 3 3 20 20 16 16 8 17 9 21 2 2 59.9915 -179.4994 -58.3005 -55.8001 -174.8405 64.1109 -83.3628 141.9858 37.3666 157.9664 23.315 -81.3042 36.6697 -97.9817 157.3991 13.5265 -0.3799 -150.8518 73.9859 -28.0185 89.6847 -6.7582 -145.6342 117.9229 -40.5426 -136.9855 80.8203 -13.7004 -24.614 -119.1347 128.9483 39.647 23.7859 -65.5154 81.2482 -5.4506 -70.4104 33.3694 45.8578 -52.2741 29.7067 -75.7294 -42.5251 65.6103 9.0086 105.599 -72.7333 29.8709 -51.5714 52.5145 43.558 -54.3481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 296 A 286 A 448 296 662.3625521940 21 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= 286 RedAO= T EigKep= 2.22D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 28 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00066 0.00190 0.00399 0.00734 0.00747 0.00923 0.01304 0.01376 0.01513 0.01793 0.01955 0.02457 0.03033 0.03264 0.03750 0.04007 0.04212 0.04649 0.04791 0.05085 0.05189 0.05545 0.05939 0.06124 0.06394 0.06663 0.06777 0.08037 0.08322 0.09069 0.09372 0.09662 0.10847 0.11258 0.12511 0.14060 0.14927 0.15972 0.17343 0.17926 0.18734 0.30671 0.38809 0.41167 0.45117 0.45285 0.47311 0.47566 0.50063 0.50376 0.50857 0.51887 0.52024 0.55077 0.55603 0.58876 -1.01672259e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.69764 2.67550 2.65535 2.78686 3.63122 3.62271 1.81595 3.45694 3.61711 3.52912 1.85285 1.85509 3.54955 1.85103 1.83357 1.85148 3.48138 1.83871 1.85431 3.70540 3.55040 1.81785 1.84207 1.83360 1.89405 1.90013 1.92801 1.93863 1.87997 1.92298 2.16296 2.20905 1.89673 2.03277 2.05275 2.01265 1.95011 1.49605 2.87982 2.80272 1.79400 1.76467 1.78697 2.83526 1.67949 1.67643 1.82756 2.76197 2.83336 1.71981 1.81117 1.76629 1.74953 1.80633 1.63968 1.68694 1.79288 1.68796 2.78135 2.87480 2.91505 3.02098 3.12242 3.05238 3.08124 0.97006 3.08219 -1.08725 -0.75552 -2.84373 1.33211 -1.53165 2.44313 0.70523 2.68561 0.37719 -1.36070 0.56846 -1.73995 2.80534 0.21224 -0.46486 -2.57020 1.45906 -0.49651 1.55110 -0.20870 -2.49495 2.02843 -0.48545 -2.24525 1.42661 -0.24773 -0.39755 -2.07189 2.15567 0.50615 0.32468 -1.32483 1.23900 -0.57318 -1.23333 0.59032 0.85686 -0.86147 0.81749 -1.02537 -0.67607 1.14960 0.11486 1.82441 -0.96632 0.88321 -0.94154 0.86855 0.74839 -0.96913 -0.00001 -0.00001 -0.00003 0.00006 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00008 0.00005 0.00002 -0.00000 -0.00012 -0.00000 -0.00016 0.00035 0.00045 -0.00003 0.00001 0.00041 -0.00003 -0.00000 -0.00001 0.00017 -0.00001 -0.00002 -0.00008 0.00012 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00004 -0.00004 -0.00012 0.00024 -0.00006 0.00003 0.00010 -0.00004 -0.00004 0.00003 0.00022 0.00021 0.00000 -0.00017 0.00000 0.00011 -0.00005 0.00029 -0.00002 0.00027 0.00018 -0.00009 0.00003 0.00034 -0.00013 -0.00001 -0.00002 -0.00023 0.00001 0.00014 0.00000 -0.00017 -0.00032 -0.00016 -0.00004 -0.00005 0.00013 -0.00018 -0.00018 -0.00024 -0.00058 -0.00058 -0.00056 -0.00000 0.00008 -0.00003 -0.00005 0.00004 -0.00007 -0.00005 0.00003 -0.00008 0.00016 0.00261 -0.00033 -0.00024 -0.00020 0.00022 0.00038 0.00018 0.00034 0.00016 0.00032 0.00010 0.00012 0.00016 0.00018 -0.00022 -0.00017 -0.00022 -0.00016 0.00007 -0.00027 -0.00082 -0.00085 0.00075 0.00066 -0.00222 -0.00217 0.00031 0.00013 -0.00023 0.00005 0.00041 0.00049 -0.00012 -0.00012 -0.00000 0.00020 -0.00002 -0.00007 -0.00005 0.00014 -0.00014 0.00042 -0.00000 -0.00003 -0.00020 -0.00005 0.00000 0.00001 0.00053 -0.00002 -0.00001 0.00001 0.00013 0.00001 -0.00001 -0.00014 -0.00008 0.00000 0.00001 0.00000 0.00005 0.00004 -0.00008 0.00004 -0.00005 0.00000 0.00007 0.00000 0.00004 0.00002 0.00011 -0.00010 -0.00008 0.00000 -0.00004 -0.00005 0.00001 -0.00014 0.00026 -0.00010 -0.00002 0.00016 0.00008 0.00009 -0.00007 -0.00001 0.00000 0.00022 0.00011 -0.00001 0.00002 -0.00001 0.00003 0.00007 -0.00005 -0.00010 0.00000 -0.00004 -0.00002 -0.00030 0.00011 -0.00022 -0.00012 -0.00014 0.00009 -0.00001 -0.00001 0.00002 0.00010 0.00003 0.00003 0.00012 0.00004 0.00001 0.00010 0.00002 0.00055 -0.00007 -0.00002 0.00001 0.00011 0.00006 -0.00005 0.00011 0.00001 0.00001 -0.00009 0.00014 0.00016 0.00011 0.00014 0.00007 0.00005 -0.00002 -0.00003 -0.00011 -0.00033 0.00022 0.00022 -0.00012 -0.00020 0.00014 -0.00010 -0.00002 -0.00009 -0.00038 -0.00021 0.00032 0.00037 -0.00008 -0.00004 -0.00037 -0.00039 -0.00004 -0.00015 -0.00000 0.00016 -0.00015 0.00030 -0.00000 -0.00019 0.00015 0.00040 -0.00003 0.00002 0.00095 -0.00005 -0.00001 -0.00001 0.00030 0.00000 -0.00003 -0.00022 0.00005 -0.00000 -0.00001 0.00000 0.00007 0.00002 -0.00009 0.00004 -0.00001 -0.00004 -0.00005 0.00024 -0.00001 0.00005 0.00020 -0.00014 -0.00012 0.00003 0.00018 0.00016 0.00001 -0.00031 0.00026 0.00001 -0.00007 0.00045 0.00006 0.00036 0.00012 -0.00010 0.00003 0.00055 -0.00002 -0.00002 -0.00001 -0.00024 0.00004 0.00021 -0.00005 -0.00027 -0.00032 -0.00020 -0.00006 -0.00035 0.00024 -0.00040 -0.00029 -0.00038 -0.00049 -0.00059 -0.00056 0.00001 0.00019 0.00000 -0.00002 0.00016 -0.00003 -0.00004 0.00013 -0.00005 0.00071 0.00254 -0.00035 -0.00023 -0.00009 0.00028 0.00034 0.00029 0.00035 0.00017 0.00022 0.00024 0.00028 0.00027 0.00032 -0.00015 -0.00011 -0.00023 -0.00020 -0.00004 -0.00060 -0.00060 -0.00063 0.00063 0.00046 -0.00208 -0.00227 0.00029 0.00004 -0.00061 -0.00015 0.00073 0.00085 -0.00020 -0.00016 -0.00038 -0.00019 2.69760 2.67535 2.65535 2.78702 3.63108 3.62301 1.81595 3.45676 3.61726 3.52952 1.85282 1.85511 3.55050 1.85097 1.83355 1.85148 3.48168 1.83871 1.85428 3.70518 3.55045 1.81784 1.84206 1.83361 1.89412 1.90015 1.92792 1.93867 1.87997 1.92294 2.16291 2.20930 1.89672 2.03282 2.05296 2.01251 1.94999 1.49608 2.88000 2.80288 1.79401 1.76437 1.78724 2.83527 1.67942 1.67688 1.82763 2.76233 2.83348 1.71971 1.81119 1.76685 1.74952 1.80631 1.63967 1.68671 1.79291 1.68817 2.78130 2.87454 2.91473 3.02078 3.12236 3.05203 3.08147 0.96966 3.08189 -1.08764 -0.75601 -2.84432 1.33154 -1.53163 2.44331 0.70523 2.68559 0.37735 -1.36073 0.56842 -1.73982 2.80529 0.21295 -0.46232 -2.57055 1.45882 -0.49661 1.55139 -0.20836 -2.49466 2.02878 -0.48528 -2.24503 1.42685 -0.24745 -0.39727 -2.07157 2.15552 0.50604 0.32445 -1.32503 1.23896 -0.57378 -1.23393 0.58969 0.85749 -0.86101 0.81541 -1.02765 -0.67578 1.14964 0.11425 1.82426 -0.96559 0.88406 -0.94174 0.86839 0.74801 -0.96932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000008 0.001303 0.000291 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.083055e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 3 5 5 5 7 7 8 9 9 10 10 10 12 12 13 14 16 18 20 2 3 4 5 21 11 6 8 19 12 18 16 18 20 11 14 15 13 15 16 20 17 19 21 1.4275 1.4158 1.4051 1.4747 1.9216 1.9171 0.961 1.8293 1.9141 1.8675 0.9805 0.9817 1.8783 0.9795 0.9703 0.9798 1.8423 0.973 0.9813 1.9608 1.8788 0.962 0.9748 0.9703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 4 1 1 1 1 1 6 6 8 5 18 11 11 14 3 7 7 13 12 10 8 8 13 7 7 9 9 9 14 2 1 1 1 1 1 1 2 3 5 5 5 5 5 5 8 9 10 10 10 11 12 12 12 13 14 16 16 16 18 18 18 20 20 20 21 3 4 5 4 5 5 21 11 6 8 19 8 19 19 16 20 14 15 15 10 13 15 15 16 20 13 17 17 9 19 19 14 21 21 20 108.5213 108.8693 110.4669 111.0754 107.7146 110.1787 123.9284 126.5695 108.6745 116.4694 117.6142 115.3164 111.7332 85.7175 165.0016 160.5842 102.7885 101.1083 102.3861 162.4486 96.2277 96.0522 104.7117 158.249 162.3398 98.5379 103.7721 101.2012 100.241 103.4949 93.9466 96.6547 102.7243 96.7131 159.3596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 A37 A38 A39 A40 12 10 5 12 10 7 15 19 7 15 18 12 18 18 12 1 5 10 1 5 -1 -1 -1 -2 -2 164.7141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.0202 173.0896 178.9018 174.8883 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3 4 5 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 19 1 1 6 6 8 8 11 11 14 14 13 13 15 15 5 5 20 20 18 18 14 15 11 15 7 15 12 12 10 10 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 8 8 9 9 9 9 10 10 10 10 12 12 13 13 14 14 20 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 21 11 8 8 8 18 18 18 18 18 18 12 12 12 12 18 18 18 18 16 16 18 18 20 20 11 11 14 14 13 13 16 16 20 20 21 21 21 21 11 11 11 6 8 19 6 8 19 6 8 19 20 10 16 16 16 7 9 7 9 7 9 7 13 7 13 9 19 9 19 13 17 7 19 14 21 3 3 20 20 16 16 8 17 9 21 2 55.5805 176.5963 -62.295 -43.2883 -162.9337 76.3241 -87.7568 139.9808 40.4069 153.8738 21.6114 -77.9624 32.5704 -99.692 160.7342 12.1604 -26.6347 -147.2615 83.5978 -28.4481 88.8717 -11.9576 -142.95 116.2207 -27.8142 -128.6435 81.7386 -14.1941 -22.7777 -118.7104 123.5106 29.0003 18.603 -75.9073 70.9894 -32.8407 -70.6644 33.8229 49.0945 -49.3585 46.8387 -58.7495 -38.7361 65.867 6.581 104.531 -55.3659 50.604 -53.9463 49.7643 42.8795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0219275404 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7984,-.2727,-.0527;-1.6308,-1.6392,.2787;-1.326,-.0675,-1.3587;-3.1537,.0407,.0389;-1.0119,.5792,.8539;-1.5134,.7246,1.6587;2.1977,.2351,1.0097;-.0258,2.184,.4938;1.4769,-1.8685,.8847;1.4553,-.8555,-1.9599;.5421,-.5452,-1.9502;2.7857,1.0753,-.5142;2.1514,1.8021,-.4584;1.4567,-1.558,-1.2802;2.3798,.4294,-1.1311;.6688,2.8568,.599;1.1325,2.5664,1.3882;1.6711,-.1787,1.723;.7539,.0252,1.482;1.1838,-2.5573,.2595;.2227,-2.4737,.2742; 0.000000 1.416005 0.000000 1.403960 2.290039 0.000000 1.394114 2.280125 2.303444 0.000000 1.471810 2.373765 2.326548 2.354032 0.000000 2.001164 2.739584 3.125299 2.404581 0.959288 0.000000 4.165999 4.324844 4.256501 5.442257 3.231789 3.799078 0.000000 3.078352 4.151934 3.192463 3.818964 1.917702 2.387404 3.001389 0.000000 3.761989 3.174439 4.016555 5.079650 3.490854 4.032942 2.227174 4.339740 0.000000 3.816294 3.892252 2.952665 5.103162 4.007934 4.940081 3.249509 4.177703 3.019692 0.000000 3.025322 3.299371 2.016839 4.237784 3.397396 4.342963 3.480124 3.707335 3.265215 0.964611 0.000000 4.800456 5.244274 4.350346 6.054196 4.066938 4.829764 1.836887 3.185849 3.512316 2.754680 3.118076 0.000000 4.480011 5.166275 4.049496 5.611965 3.636539 4.367346 2.147835 2.406788 3.966421 3.130840 3.213343 0.966264 0.000000 3.708676 3.459616 3.157692 5.054885 3.900782 4.761152 3.001368 4.398585 2.187158 0.977524 1.520254 3.047610 3.528282 0.000000 4.371903 4.727712 3.745904 5.669234 3.932781 4.798658 2.157342 3.392034 3.187363 1.786784 2.235665 0.981116 1.545674 2.196450 0.000000 4.038078 5.060097 4.045242 4.780797 2.842125 3.229771 3.062658 0.972767 4.802440 4.576946 4.253083 2.982307 2.104416 4.862444 3.437054 0.000000 4.327459 5.152987 4.530728 5.154703 2.972037 3.235107 2.591029 1.512509 4.476716 4.798362 4.601765 2.928468 2.243324 4.923119 3.531296 0.960265 0.000000 3.898645 3.888594 4.300271 5.115004 2.920322 3.310728 0.978439 3.157941 1.896298 3.750837 3.860274 2.796465 2.985464 3.311796 3.003037 3.388579 2.817465 0.000000 2.992985 3.147121 3.521939 4.165551 1.954288 2.379218 1.533542 2.498880 2.113219 3.621374 3.485687 3.035750 2.979160 3.260405 3.104067 2.967283 2.570962 0.970066 0.000000 3.769651 2.960582 3.888048 5.060883 3.874522 4.472487 3.064014 4.898745 0.975289 2.809929 3.056646 4.044866 4.522859 1.855724 3.504956 5.449161 5.246849 2.834971 2.889413 0.000000 3.005955 2.032648 3.294607 4.216359 3.343672 3.893527 3.432060 4.669435 1.520501 3.021426 2.961193 4.448163 4.747522 2.185666 3.880187 5.358995 5.241325 3.076352 2.825847 0.964855 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.8046,.1991,.099;1.944,-1.0515,-.5503;1.3047,-.0211,1.3923;3.0555,.8125,.1491;.8436,1.0506,-.6206;1.2961,1.4893,-1.3438;-2.2093,.0639,-1.0081;-.4736,2.269,.0562;-1.0372,-1.8,-1.3432;-1.2281,-1.5154,1.6569;-.407,-1.0207,1.7643;-2.9624,.3676,.6396;-2.5062,1.2068,.786;-1.0762,-2.0184,.8326;-2.4197,-.3026,1.1074;-1.3012,2.7798,.0776;-1.6922,2.5924,-.7792;-1.6072,-.043,-1.7719;-.7574,.2921,-1.4456;-.595,-2.5374,-.8828;.3232,-2.2456,-.8309; 0.9669611 0.6593513 0.5394238 -24.50633 -24.50307 -24.49838 -19.01413 -18.99867 -18.99693 -18.99566 -18.99505 -18.99439 -6.71468 -1.06116 -1.01794 -1.01332 -0.90859 -0.89968 -0.88773 -0.88650 -0.88061 -0.87223 -0.44123 -0.42258 -0.41114 -0.40613 -0.40549 -0.40271 -0.38967 -0.36443 -0.36101 -0.31479 -0.29234 -0.28537 -0.28273 -0.27953 -0.27572 -0.27087 -0.26531 -0.25068 -0.24643 -0.22899 -0.22404 -0.21140 -0.19994 -0.19543 -0.19339 -0.19180 -0.18574 0.10001 0.13361 0.13922 0.14545 0.17378 0.19216 0.20321 0.21576 0.22216 0.23764 0.24727 0.25048 0.25848 0.26722 0.27260 0.27774 0.28119 0.29768 0.30432 0.31758 0.32390 0.32504 0.33051 0.33438 0.33669 0.35210 0.35565 0.36083 0.37383 0.37759 0.38408 0.39223 0.39503 0.40004 0.40378 0.41023 0.41328 0.41802 0.43491 0.44236 0.44494 0.46525 0.47792 0.48167 0.50622 0.53320 0.53942 0.55518 0.56343 0.57944 0.58606 0.60445 0.61397 0.62890 0.63931 0.64668 0.65498 0.65833 0.67504 0.68057 0.70282 0.70446 0.72690 0.74117 0.74365 0.76560 0.77609 0.79207 0.79590 0.90676 1.05879 1.08188 1.08854 1.09254 1.09393 1.10285 1.11488 1.13716 1.14117 1.15447 1.16535 1.16941 1.17330 1.18965 1.20308 1.21565 1.22867 1.23749 1.24942 1.29536 1.36514 1.37865 1.39076 1.40457 1.40700 1.42042 1.43083 1.45197 1.46700 1.47640 1.48779 1.49726 1.50651 1.51203 1.52239 1.53648 1.53947 1.55007 1.56377 1.56766 1.57278 1.58792 1.59936 1.61782 1.62023 1.63270 1.65325 1.66512 1.67525 1.70271 1.73581 1.77160 1.79986 1.80809 1.84220 1.84510 1.88727 1.90122 1.93385 1.95663 2.11901 2.16357 2.17023 2.20185 2.23601 2.25201 2.28331 2.29572 2.32602 2.34032 2.40789 2.43209 2.46245 2.48117 2.48929 2.50005 2.55812 2.62650 2.75410 2.76777 2.78408 2.80739 2.82573 2.83791 2.86808 2.87634 2.90655 2.92807 3.18349 3.21431 3.22299 3.24092 3.24673 3.25386 3.26594 3.26816 3.27502 3.28811 3.30537 3.33314 3.35531 3.44147 3.46705 3.47635 3.49591 3.52182 3.64032 3.79590 3.82755 3.84383 3.87250 3.92145 3.93135 3.94012 3.94704 3.96100 3.97554 3.97976 4.00820 4.01403 4.02412 4.04226 4.05167 4.05772 4.07310 4.10273 4.11736 4.24149 4.38370 4.39946 4.51127 4.78698 4.79962 5.12843 5.13867 5.15991 5.17107 5.19836 5.21402 5.44003 5.47183 5.48870 5.53464 5.56379 5.59908 5.68032 5.77284 5.79392 5.81208 5.82115 5.89799 6.43848 6.45802 6.47143 6.50821 6.55323 6.57835 6.59116 6.74006 6.75520 14.70609 50.01003 50.02760 50.03718 50.05561 50.05990 50.08457 66.96685 66.98541 66.98961 1-A. 0.4749 1.8268 -1.8392 2.6354 -96.0585 -82.3803 -73.0203 -1.6233 -1.1533 -5.1286 -12.2388 1.4394 10.7994 -1.6233 -1.1533 -5.1286 12.8201 1.8921 2.8124 20.9677 -6.3101 -12.7336 22.1684 17.3841 -7.7356 -3.0695 -1620.3517 -1082.7385 -498.4343 -14.7072 33.1514 6.0870 -53.6927 -21.1197 9.4929 -374.4456 -322.7886 -231.4058 -15.2972 16.2115 -12.7323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6786,-.1967,.0124;-1.5231,-1.5962,.2467;-1.1103,.1145,-1.2464;-3.0474,.1195,.0409;-.9555,.581,1.0358;-1.5385,.7177,1.7873;2.1986,.1478,1.0665;-.0691,2.071,.4522;1.449,-1.9805,.8366;1.463,-.8743,-1.9974;.558,-.5295,-1.937;2.7485,1.0828,-.4537;2.0655,1.774,-.4054;1.4588,-1.609,-1.3492;2.402,.4352,-1.1044;.5684,2.807,.3272;.885,2.9894,1.2171;1.6822,-.3482,1.7363;.766,-.0542,1.5806;1.1286,-2.6395,.1867;.1673,-2.5091,.2063; 0.000000 1.427532 0.000000 1.415815 2.307904 0.000000 1.405149 2.304289 2.325889 0.000000 1.474745 2.384321 2.334532 2.361980 0.000000 2.001460 2.779896 3.122628 2.384217 0.960958 0.000000 4.032725 4.191060 4.037314 5.345462 3.183880 3.848478 0.000000 2.815364 3.950303 2.792371 3.584409 1.829336 2.402777 3.036231 0.000000 3.693699 3.054353 3.908738 5.026055 3.518852 4.136332 2.268123 4.343615 0.000000 3.790541 3.804416 2.857189 5.048388 4.143305 5.086012 3.312617 4.125867 3.042264 0.000000 2.985608 3.199623 1.917055 4.163292 3.515915 4.452189 3.488797 3.586729 3.254584 0.970281 0.000000 4.631833 5.090608 4.056659 5.896251 4.023708 4.851247 1.867532 3.120319 3.568925 2.804591 3.098061 0.000000 4.251635 4.966037 3.680627 5.392446 3.553376 4.348865 2.197420 2.319487 4.002348 3.148237 3.150378 0.973004 0.000000 3.700293 3.382112 3.095390 5.022591 4.038923 4.922919 3.077230 4.372875 2.217171 0.979763 1.523889 3.116226 3.564240 0.000000 4.277644 4.621536 3.529792 5.577464 3.984308 4.895929 2.199312 3.347474 3.242112 1.842265 2.241466 0.981259 1.547431 2.264554 0.000000 3.764307 4.875337 3.541715 4.514284 2.789159 3.307017 3.205503 0.981672 4.894335 4.444763 4.032267 2.887147 1.960814 4.806652 3.322223 0.000000 4.263083 5.269527 4.279581 5.008312 3.036522 3.370326 3.134131 1.529271 5.016186 5.059162 4.736888 3.146374 2.345844 5.297177 3.770270 0.961964 0.000000 3.780225 3.748417 4.112079 5.046084 2.883001 3.392938 0.980485 3.250954 1.878343 3.776966 3.845819 2.825070 3.039318 3.340646 3.033432 3.630594 3.470516 0.000000 2.907823 3.065417 3.397191 4.116175 1.914090 2.439130 1.535453 2.547012 2.174950 3.736337 3.555676 3.059699 2.995857 3.388341 3.182063 3.129924 3.067528 0.974780 0.000000 3.725373 2.850175 3.827687 5.007275 3.928866 4.576721 3.112614 4.867662 0.979521 2.828043 3.047583 4.109718 4.550569 1.878791 3.569640 5.477024 5.727604 2.821015 2.959425 0.000000 2.965196 1.921560 3.259744 4.155901 3.390773 3.977648 3.453346 4.592803 1.523032 3.034349 2.943650 4.472123 4.724653 2.213039 3.921817 5.332552 5.636482 3.050520 2.876383 0.970300 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.719,.1207,.0926;1.7821,-1.2284,-.3696;1.0542,.1373,1.3425;3.0262,.6229,.209;.9368,.9502,-.8428;1.5271,1.2888,-1.5213;-2.1144,.0976,-1.1591;-.185,2.1862,-.0941;-1.0709,-1.9154,-1.2166;-1.3771,-1.3076,1.7486;-.531,-.8361,1.806;-2.8649,.6825,.4479;-2.2895,1.4596,.5564;-1.2352,-1.9168,.9945;-2.4569,-.0101,1.0107;-.929,2.7962,.101;-1.2279,3.0783,-.7687;-1.5006,-.2043,-1.8615;-.6456,.1831,-1.5985;-.687,-2.6226,-.6581;.2445,-2.3595,-.5904; 0.9510081 0.7015551 0.5639781 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= 296 295 295 296 296 MxSgAt= 21 MxSgA2= 21. 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= 286 RedAO= T EigKep= 2.36D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 1.86824307e-01 7.18700862e-01 -7.23611621e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.001582525 0.002812977 0.001850482 0.004283541 -0.008628458 0.002402742 0.005602552 0.001220764 -0.007498600 -0.008515240 0.002799529 0.001018835 0.005325605 0.001850990 0.001988056 -0.002008331 0.000064465 0.001099609 0.001966535 0.001225054 -0.000963008 -0.004163935 -0.003900228 -0.000285793 0.001047803 0.000883765 0.002888860 0.003623290 0.000803463 -0.001093566 -0.006055751 0.001435384 -0.000334918 0.002579441 -0.000591940 0.002161257 -0.002186073 0.003668964 -0.000671520 0.000052278 -0.002958734 0.000910413 -0.000410599 -0.000912687 -0.002398554 0.002724400 0.002407489 -0.003155308 0.001195968 -0.000386244 0.003301949 0.001893704 -0.002382460 0.001982970 -0.005336435 0.001495954 -0.001325405 0.002925722 -0.000916524 -0.002325498 -0.006126999 0.000008477 0.000446994 0.008628458 0.003105134 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.055023919759 -783.055024450385 -0.000000530627 -783.055024451345 -0.000000000960 -783.055024456578 -0.000000005233 -783.055024456839 -0.000000000260 -783.055024456852 -0.000000000013 -783.055024457 6 7.806834118297e+02 -3.207344661692e+03 9.762555628166e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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) PT9617.500S Wed Jun 28 08:54:56 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.058836 -0.463763 -0.479443 -0.422694 -0.917450 0.273578 0.384704 0.386464 0.356267 -0.689086 0.293087 -0.746807 0.319761 0.372150 0.413090 -0.604954 0.238743 -0.740507 0.355890 -0.681957 0.294091 -1.00000 -24.51049 -24.50692 -24.50329 -19.01417 -19.00489 -18.98596 -18.98582 -18.98568 -18.98347 -6.72332 -1.06175 -1.02049 -1.01605 -0.90625 -0.88828 -0.88602 -0.87357 -0.87340 -0.86092 -0.44533 -0.42428 -0.40343 -0.39661 -0.39486 -0.39352 -0.38440 -0.36443 -0.36157 -0.31716 -0.29147 -0.28428 -0.28235 -0.27461 -0.26867 -0.26729 -0.25964 -0.25287 -0.24421 -0.23220 -0.22738 -0.20887 -0.19852 -0.19011 -0.18442 -0.18130 -0.17472 0.09773 0.13220 0.13986 0.14643 0.17256 0.19571 0.20933 0.21722 0.22437 0.23938 0.25269 0.25556 0.26258 0.26555 0.27146 0.28383 0.28777 0.30417 0.30888 0.31504 0.32429 0.32570 0.33650 0.34178 0.34988 0.35405 0.35843 0.37046 0.37521 0.37788 0.38585 0.38983 0.39475 0.39963 0.40443 0.41127 0.41652 0.42281 0.43639 0.43828 0.44318 0.46139 0.47377 0.48400 0.49914 0.51830 0.52577 0.55139 0.56665 0.58167 0.58921 0.60624 0.62141 0.63777 0.64279 0.65268 0.65518 0.66367 0.67776 0.68578 0.70653 0.71097 0.72409 0.74272 0.74639 0.76098 0.78041 0.78816 0.81446 0.89500 1.06586 1.07561 1.08830 1.09151 1.10167 1.11664 1.12357 1.14243 1.14555 1.16633 1.17224 1.17758 1.18935 1.19982 1.21266 1.22362 1.24208 1.25118 1.25997 1.29930 1.36768 1.37466 1.39031 1.39856 1.40979 1.41849 1.44283 1.46212 1.47692 1.48660 1.49616 1.50680 1.51219 1.51812 1.52718 1.53776 1.54409 1.56068 1.56982 1.57661 1.58557 1.58945 1.60030 1.61248 1.62410 1.64093 1.65835 1.67418 1.69600 1.70807 1.73399 1.78077 1.79599 1.80675 1.84426 1.85690 1.89870 1.90562 1.92896 1.96382 2.10199 2.14561 2.16623 2.19723 2.21536 2.27948 2.31585 2.33866 2.34788 2.36788 2.40297 2.42162 2.47658 2.48170 2.50045 2.53405 2.55988 2.64184 2.74260 2.76394 2.80049 2.80714 2.81483 2.85616 2.86312 2.88838 2.91376 2.93580 3.17420 3.21333 3.22200 3.24289 3.24866 3.25990 3.26646 3.27623 3.28381 3.29336 3.31444 3.33846 3.34553 3.44138 3.46444 3.47867 3.50226 3.51099 3.62784 3.80020 3.83190 3.84757 3.87218 3.91775 3.92706 3.93847 3.94501 3.96161 3.97364 3.97521 3.99949 4.02238 4.02877 4.04157 4.05725 4.06110 4.07352 4.09453 4.10859 4.22367 4.36347 4.37685 4.48697 4.78149 4.79233 5.14707 5.14794 5.16845 5.18218 5.20365 5.21628 5.43701 5.46722 5.49209 5.54665 5.57579 5.61281 5.67757 5.78251 5.79126 5.80698 5.82854 5.88813 6.44519 6.45893 6.47433 6.51168 6.55147 6.58003 6.60171 6.74997 6.76996 14.67330 50.01131 50.03753 50.04535 50.06282 50.06368 50.08820 66.96233 66.97736 66.98673 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.030065 -0.457837 -0.485554 -0.403559 -0.907189 0.281561 0.371071 0.406071 0.359912 -0.682835 0.292634 -0.748381 0.359415 0.361949 0.389957 -0.643247 0.230556 -0.724285 0.356555 -0.680596 0.293735 -1.00000 5.52578205e-01 1.08800024e+00 -9.54373340e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4045 2.7654 -2.4258 3.9376 -94.1137 -79.1681 -73.2951 -2.0369 -2.0514 -7.2316 -11.9214 3.0242 8.8972 -2.0369 -2.0514 -7.2316 17.4922 23.8014 1.4636 14.1002 -5.1435 -12.9434 26.4858 16.8332 -14.1888 -2.2027 -1501.1126 -1037.0193 -517.5541 15.2460 13.4985 -40.8736 -79.4954 -18.9025 6.9190 -354.5012 -302.5674 -227.2122 -15.8451 18.8989 -15.6078 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.0550245 7.937E-9 1.974E-5 -9.3012941,0.9666638,8.3346303,0.4678178,-1.0913493,4.164571 C01[X(B1F3H11O6)] -0.6300233 0.8305272 1.1459541 -0.000083093 -0.000034465 -0.000068637 0.000017626 0.000008508 0.000020150 -0.000004835 0.000002783 0.000027835 0.000026207 -0.000000551 0.000003626 0.000035898 0.000001715 0.000035974 0.000009359 0.000014016 0.000006691 0.000009220 0.000016632 -0.000006181 0.000004657 -0.000011626 -0.000008061 0.000006815 -0.000024288 -0.000013147 -0.000002242 -0.000024088 0.000007102 0.000016827 0.000027312 -0.000011681 -0.000007585 -0.000021854 -0.000001330 -0.000008957 0.000009263 0.000010599 -0.000000455 -0.000020724 -0.000004687 0.000002831 0.000018589 -0.000011821 0.000008502 0.000007752 0.000002742 -0.000002726 0.000004027 0.000008306 0.000007144 0.000007116 0.000010713 -0.000016532 0.000009081 -0.000001529 -0.000005542 0.000012405 0.000009782 -0.000013119 -0.000001602 -0.000016447 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6786,-.1967,.0124;-1.5231,-1.5962,.2467;-1.1103,.1145,-1.2464;-3.0474,.1195,.0409;-.9555,.581,1.0358;-1.5385,.7177,1.7873;2.1986,.1478,1.0665;-.0691,2.071,.4522;1.449,-1.9805,.8366;1.463,-.8743,-1.9974;.558,-.5295,-1.937;2.7485,1.0828,-.4537;2.0655,1.774,-.4054;1.4588,-1.609,-1.3492;2.402,.4352,-1.1044;.5684,2.807,.3272;.885,2.9894,1.2171;1.6822,-.3482,1.7363;.766,-.0542,1.5806;1.1286,-2.6395,.1867;.1673,-2.5091,.2063; Gaussian 16 GINC-CIBELES2-162 LAMSABHI Optimization acidity/ CONF7 gas EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6786,-.1967,.0124;-1.5231,-1.5962,.2467;-1.1103,.1145,-1.2464;-3.0474,.1195,.0409;-.9555,.581,1.0358;-1.5385,.7177,1.7873;2.1986,.1478,1.0665;-.0691,2.071,.4522;1.449,-1.9805,.8366;1.463,-.8743,-1.9974;.558,-.5295,-1.937;2.7485,1.0828,-.4537;2.0655,1.774,-.4054;1.4588,-1.609,-1.3492;2.402,.4352,-1.1044;.5684,2.807,.3272;.885,2.9894,1.2171;1.6822,-.3482,1.7363;.766,-.0542,1.5806;1.1286,-2.6395,.1867;.1673,-2.5091,.2063; Optimization acidity/ CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/gas/CONF7/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 3 5 5 5 7 7 8 9 9 10 10 10 12 12 13 14 16 18 20 2 3 4 5 21 11 6 8 19 12 18 16 18 20 11 14 15 13 15 16 20 17 19 21 1.4275 1.4158 1.4051 1.4747 1.9216 1.9171 0.961 1.8293 1.9141 1.8675 0.9805 0.9817 1.8783 0.9795 0.9703 0.9798 1.8423 0.973 0.9813 1.9608 1.8788 0.962 0.9748 0.9703 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 4 1 1 1 1 1 6 6 8 5 18 11 11 14 3 7 7 13 12 10 8 8 13 7 7 9 9 9 14 2 1 1 1 1 1 1 2 3 5 5 5 5 5 5 8 9 10 10 10 11 12 12 12 13 14 16 16 16 18 18 18 20 20 20 21 3 4 5 4 5 5 21 11 6 8 19 8 19 19 16 20 14 15 15 10 13 15 15 16 20 13 17 17 9 19 19 14 21 21 20 108.5213 108.8693 110.4669 111.0754 107.7146 110.1787 123.9284 126.5695 108.6745 116.4694 117.6142 115.3164 111.7332 85.7175 165.0016 160.5842 102.7885 101.1083 102.3861 162.4486 96.2277 96.0522 104.7117 158.249 162.3398 98.5379 103.7721 101.2012 100.241 103.4949 93.9466 96.6547 102.7243 96.7131 159.3596 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A36 A37 A38 A39 A40 A41 12 10 5 12 10 5 7 15 19 7 15 19 18 12 18 18 12 18 1 5 10 1 5 10 -1 -1 -1 -2 -2 -2 164.7141 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.0202 173.0896 178.9018 174.8883 176.5418 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3 4 5 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 19 1 1 6 6 8 8 11 11 14 14 13 13 15 15 5 5 20 20 18 18 14 15 11 15 7 15 12 12 10 10 9 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 8 8 9 9 9 9 10 10 10 10 12 12 13 13 14 14 20 20 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 21 11 8 8 8 18 18 18 18 18 18 12 12 12 12 18 18 18 18 16 16 18 18 20 20 11 11 14 14 13 13 16 16 20 20 21 21 21 21 21 11 11 11 6 8 19 6 8 19 6 8 19 20 10 16 16 16 7 9 7 9 7 9 7 13 7 13 9 19 9 19 13 17 7 19 14 21 3 3 20 20 16 16 8 17 9 21 2 2 55.5805 176.5963 -62.295 -43.2883 -162.9337 76.3241 -87.7568 139.9808 40.4069 153.8738 21.6114 -77.9624 32.5704 -99.692 160.7342 12.1604 -26.6347 -147.2615 83.5978 -28.4481 88.8717 -11.9576 -142.95 116.2207 -27.8142 -128.6435 81.7386 -14.1941 -22.7777 -118.7104 123.5106 29.0003 18.603 -75.9073 70.9894 -32.8407 -70.6644 33.8229 49.0945 -49.3585 46.8387 -58.7495 -38.7361 65.867 6.581 104.531 -55.3659 50.604 -53.9463 49.7643 42.8795 -55.5273 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00033 0.00046 0.00051 0.00084 0.00093 0.00192 0.00240 0.00311 0.00364 0.00410 0.00463 0.00573 0.00641 0.00691 0.00788 0.00903 0.00961 0.01028 0.01169 0.01248 0.01280 0.01368 0.01486 0.01552 0.01590 0.01648 0.01891 0.01946 0.02121 0.02226 0.03246 0.04364 0.04850 0.05219 0.06264 0.06620 0.07185 0.08110 0.08653 0.09163 0.11512 0.21573 0.22781 0.24473 0.36388 0.38533 0.42033 0.42460 0.44666 0.45596 0.46045 0.46403 0.47297 0.50382 0.53896 0.54108 Angle between quadratic step and forces= 77.42 degrees. 1 2 3 0.00121401 0.00000287 0.00000000 0.00000684 0.00000137 0.00000137 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.69764 2.67550 2.65535 2.78686 3.63122 3.62271 1.81595 3.45694 3.61711 3.52912 1.85285 1.85509 3.54955 1.85103 1.83357 1.85148 3.48138 1.83871 1.85431 3.70540 3.55040 1.81785 1.84207 1.83360 1.89405 1.90013 1.92801 1.93863 1.87997 1.92298 2.16296 2.20905 1.89673 2.03277 2.05275 2.01265 1.95011 1.49605 2.87982 2.80272 1.79400 1.76467 1.78697 2.83526 1.67949 1.67643 1.82756 2.76197 2.83336 1.71981 1.81117 1.76629 1.74953 1.80633 1.63968 1.68694 1.79288 1.68796 2.78135 2.87480 2.91505 3.02098 3.12242 3.05238 3.08124 0.97006 3.08219 -1.08725 -0.75552 -2.84373 1.33211 -1.53165 2.44313 0.70523 2.68561 0.37719 -1.36070 0.56846 -1.73995 2.80534 0.21224 -0.46486 -2.57020 1.45906 -0.49651 1.55110 -0.20870 -2.49495 2.02843 -0.48545 -2.24525 1.42661 -0.24773 -0.39755 -2.07189 2.15567 0.50615 0.32468 -1.32483 1.23900 -0.57318 -1.23333 0.59032 0.85686 -0.86147 0.81749 -1.02537 -0.67607 1.14960 0.11486 1.82441 -0.96632 0.88321 -0.94154 0.86855 0.74839 -0.96913 -0.00001 -0.00001 -0.00003 0.00006 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00013 -0.00016 0.00036 -0.00130 0.00252 -0.00000 -0.00061 -0.00060 -0.00016 0.00001 0.00007 0.00180 -0.00008 -0.00006 0.00006 0.00115 0.00005 -0.00008 -0.00130 -0.00073 0.00000 0.00003 0.00004 0.00012 0.00013 -0.00024 0.00011 -0.00015 0.00003 -0.00125 0.00209 0.00016 0.00007 0.00009 -0.00074 0.00006 0.00035 0.00028 -0.00041 -0.00003 -0.00095 0.00048 -0.00138 -0.00024 0.00065 0.00020 0.00113 0.00014 -0.00045 0.00004 0.00189 0.00006 -0.00001 -0.00026 0.00030 0.00011 0.00082 0.00081 -0.00006 -0.00021 -0.00021 -0.00016 -0.00043 -0.00001 -0.00261 -0.00233 -0.00236 -0.00188 -0.00218 -0.00218 -0.00021 0.00064 0.00010 -0.00013 0.00072 0.00018 -0.00019 0.00066 0.00013 0.00630 0.00983 -0.00355 -0.00310 -0.00325 0.00131 0.00132 0.00175 0.00176 0.00107 0.00108 0.00088 0.00106 0.00104 0.00122 -0.00049 -0.00022 -0.00073 -0.00045 0.00218 0.00032 -0.00032 -0.00038 0.00120 0.00026 -0.00776 -0.00798 -0.00054 -0.00142 -0.00161 -0.00097 0.00241 0.00274 0.00003 0.00031 -0.00359 -0.00412 -0.00004 -0.00013 -0.00016 0.00036 -0.00130 0.00252 -0.00000 -0.00061 -0.00060 -0.00016 0.00001 0.00007 0.00180 -0.00008 -0.00006 0.00006 0.00115 0.00005 -0.00008 -0.00130 -0.00073 0.00000 0.00003 0.00004 0.00012 0.00013 -0.00024 0.00011 -0.00016 0.00003 -0.00125 0.00209 0.00016 0.00007 0.00009 -0.00074 0.00006 0.00035 0.00028 -0.00041 -0.00003 -0.00095 0.00048 -0.00138 -0.00024 0.00065 0.00020 0.00113 0.00014 -0.00045 0.00004 0.00189 0.00006 -0.00001 -0.00026 0.00030 0.00011 0.00082 0.00081 -0.00006 -0.00021 -0.00021 -0.00016 -0.00042 -0.00001 -0.00261 -0.00233 -0.00236 -0.00188 -0.00218 -0.00218 -0.00021 0.00064 0.00010 -0.00013 0.00072 0.00018 -0.00019 0.00066 0.00013 0.00630 0.00983 -0.00355 -0.00310 -0.00325 0.00131 0.00132 0.00175 0.00176 0.00107 0.00108 0.00088 0.00107 0.00104 0.00122 -0.00049 -0.00022 -0.00073 -0.00045 0.00218 0.00032 -0.00032 -0.00038 0.00120 0.00026 -0.00776 -0.00798 -0.00054 -0.00142 -0.00161 -0.00097 0.00241 0.00274 0.00004 0.00031 -0.00359 -0.00412 2.69760 2.67537 2.65519 2.78722 3.62993 3.62523 1.81595 3.45634 3.61651 3.52896 1.85286 1.85516 3.55135 1.85095 1.83351 1.85154 3.48253 1.83876 1.85424 3.70410 3.54967 1.81785 1.84210 1.83364 1.89417 1.90026 1.92777 1.93874 1.87982 1.92301 2.16171 2.21115 1.89689 2.03284 2.05284 2.01191 1.95017 1.49640 2.88010 2.80231 1.79397 1.76372 1.78745 2.83388 1.67925 1.67708 1.82777 2.76310 2.83350 1.71936 1.81120 1.76818 1.74959 1.80632 1.63942 1.68725 1.79299 1.68878 2.78216 2.87474 2.91484 3.02077 3.12226 3.05195 3.08122 0.96745 3.07986 -1.08961 -0.75740 -2.84591 1.32992 -1.53186 2.44377 0.70534 2.68548 0.37791 -1.36052 0.56827 -1.73929 2.80547 0.21854 -0.45504 -2.57375 1.45596 -0.49977 1.55241 -0.20738 -2.49320 2.03019 -0.48438 -2.24417 1.42749 -0.24667 -0.39650 -2.07066 2.15517 0.50593 0.32396 -1.32528 1.24118 -0.57286 -1.23365 0.58994 0.85806 -0.86121 0.80973 -1.03335 -0.67661 1.14817 0.11325 1.82344 -0.96390 0.88594 -0.94151 0.86886 0.74480 -0.97325 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000008 0.004508 0.001214 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.027177e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 667.3727137395 21 21 21 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) -0.0220511506 0.000000 1.427532 0.000000 1.415815 2.307904 0.000000 1.405149 2.304289 2.325889 0.000000 1.474745 2.384321 2.334532 2.361980 0.000000 2.001460 2.779896 3.122628 2.384217 0.960958 0.000000 4.032725 4.191060 4.037314 5.345462 3.183880 3.848478 0.000000 2.815364 3.950303 2.792371 3.584409 1.829336 2.402777 3.036231 0.000000 3.693699 3.054353 3.908738 5.026055 3.518852 4.136332 2.268123 4.343615 0.000000 3.790541 3.804416 2.857189 5.048388 4.143305 5.086012 3.312617 4.125867 3.042264 0.000000 2.985608 3.199623 1.917055 4.163292 3.515915 4.452189 3.488797 3.586729 3.254584 0.970281 0.000000 4.631833 5.090608 4.056659 5.896251 4.023708 4.851247 1.867532 3.120319 3.568925 2.804591 3.098061 0.000000 4.251635 4.966037 3.680627 5.392446 3.553376 4.348865 2.197420 2.319487 4.002348 3.148237 3.150378 0.973004 0.000000 3.700293 3.382112 3.095390 5.022591 4.038923 4.922919 3.077230 4.372875 2.217171 0.979763 1.523889 3.116226 3.564240 0.000000 4.277644 4.621536 3.529792 5.577464 3.984308 4.895929 2.199312 3.347474 3.242112 1.842265 2.241466 0.981259 1.547431 2.264554 0.000000 3.764307 4.875337 3.541715 4.514284 2.789159 3.307017 3.205503 0.981672 4.894335 4.444763 4.032267 2.887147 1.960814 4.806652 3.322223 0.000000 4.263083 5.269527 4.279581 5.008312 3.036522 3.370326 3.134131 1.529271 5.016186 5.059162 4.736888 3.146374 2.345844 5.297177 3.770270 0.961964 0.000000 3.780225 3.748417 4.112079 5.046084 2.883001 3.392938 0.980485 3.250954 1.878343 3.776966 3.845819 2.825070 3.039318 3.340646 3.033432 3.630594 3.470516 0.000000 2.907823 3.065417 3.397191 4.116175 1.914090 2.439130 1.535453 2.547012 2.174950 3.736337 3.555676 3.059699 2.995857 3.388341 3.182063 3.129924 3.067528 0.974780 0.000000 3.725373 2.850175 3.827687 5.007275 3.928866 4.576721 3.112614 4.867662 0.979521 2.828043 3.047583 4.109718 4.550569 1.878791 3.569640 5.477024 5.727604 2.821015 2.959425 0.000000 2.965196 1.921560 3.259744 4.155901 3.390773 3.977648 3.453346 4.592803 1.523032 3.034349 2.943650 4.472123 4.724653 2.213039 3.921817 5.332552 5.636482 3.050520 2.876383 0.970300 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.719,.1207,.0926;1.7821,-1.2284,-.3696;1.0542,.1373,1.3425;3.0262,.6229,.209;.9368,.9502,-.8428;1.5271,1.2888,-1.5213;-2.1144,.0976,-1.1591;-.185,2.1862,-.0941;-1.0709,-1.9154,-1.2166;-1.3771,-1.3076,1.7486;-.531,-.8361,1.806;-2.8649,.6825,.4479;-2.2895,1.4596,.5564;-1.2352,-1.9168,.9945;-2.4569,-.0101,1.0107;-.929,2.7962,.101;-1.2279,3.0783,-.7687;-1.5006,-.2043,-1.8615;-.6456,.1831,-1.5985;-.687,-2.6226,-.6581;.2445,-2.3595,-.5904; 0.9510081 0.7015551 0.5639781 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= 286 RedAO= T EigKep= 2.36D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.055024456827 -783.055024457 1 7.806834150444e+02 -3.207344677314e+03 9.762555752239e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. 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= 41041 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.42D+01 1.06D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 2.69D+00 2.32D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 4.28D-02 1.95D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.75D-04 1.26D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 3.69D-07 5.39D-05. 47 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 4.18D-10 1.63D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 4.19D-13 7.07D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 4.16D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 371 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.339 -0.532 71.427 -1.558 -0.718 65.786 82.963 -0.016 82.121 -1.524 -0.700 80.427 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3136.500S Wed Jun 28 09:01:29 2023 -24.51049 -24.50692 -24.50329 -19.01417 -19.00489 -18.98596 -18.98582 -18.98568 -18.98347 -6.72332 -1.06175 -1.02049 -1.01605 -0.90625 -0.88828 -0.88602 -0.87357 -0.87340 -0.86092 -0.44533 -0.42428 -0.40343 -0.39661 -0.39486 -0.39352 -0.38440 -0.36443 -0.36157 -0.31716 -0.29147 -0.28428 -0.28235 -0.27461 -0.26867 -0.26729 -0.25964 -0.25287 -0.24421 -0.23220 -0.22738 -0.20887 -0.19853 -0.19011 -0.18442 -0.18130 -0.17472 0.09773 0.13220 0.13986 0.14643 0.17256 0.19571 0.20933 0.21722 0.22437 0.23938 0.25269 0.25556 0.26258 0.26555 0.27146 0.28383 0.28777 0.30417 0.30888 0.31504 0.32429 0.32570 0.33650 0.34178 0.34988 0.35405 0.35843 0.37046 0.37521 0.37788 0.38585 0.38983 0.39475 0.39963 0.40443 0.41127 0.41652 0.42281 0.43639 0.43828 0.44318 0.46139 0.47377 0.48400 0.49914 0.51830 0.52577 0.55139 0.56665 0.58167 0.58921 0.60624 0.62141 0.63777 0.64279 0.65268 0.65518 0.66367 0.67776 0.68578 0.70653 0.71097 0.72409 0.74272 0.74639 0.76098 0.78041 0.78816 0.81446 0.89500 1.06586 1.07561 1.08830 1.09151 1.10166 1.11664 1.12357 1.14243 1.14555 1.16633 1.17224 1.17758 1.18935 1.19982 1.21266 1.22362 1.24208 1.25118 1.25997 1.29930 1.36768 1.37466 1.39031 1.39856 1.40979 1.41849 1.44283 1.46212 1.47692 1.48660 1.49616 1.50680 1.51219 1.51812 1.52718 1.53776 1.54409 1.56068 1.56982 1.57661 1.58557 1.58945 1.60030 1.61248 1.62410 1.64093 1.65835 1.67418 1.69600 1.70807 1.73399 1.78077 1.79599 1.80675 1.84426 1.85690 1.89870 1.90562 1.92896 1.96382 2.10199 2.14561 2.16623 2.19723 2.21536 2.27948 2.31585 2.33866 2.34788 2.36788 2.40297 2.42162 2.47658 2.48170 2.50045 2.53405 2.55988 2.64184 2.74260 2.76394 2.80049 2.80714 2.81483 2.85616 2.86312 2.88838 2.91376 2.93580 3.17420 3.21333 3.22200 3.24289 3.24866 3.25990 3.26646 3.27623 3.28381 3.29336 3.31444 3.33846 3.34553 3.44138 3.46444 3.47867 3.50226 3.51099 3.62784 3.80020 3.83190 3.84757 3.87218 3.91775 3.92706 3.93847 3.94501 3.96161 3.97364 3.97521 3.99949 4.02238 4.02877 4.04157 4.05725 4.06110 4.07352 4.09453 4.10859 4.22367 4.36347 4.37685 4.48697 4.78149 4.79233 5.14707 5.14794 5.16845 5.18218 5.20365 5.21628 5.43701 5.46722 5.49209 5.54665 5.57579 5.61281 5.67757 5.78251 5.79126 5.80698 5.82854 5.88813 6.44519 6.45893 6.47433 6.51168 6.55147 6.58003 6.60171 6.74997 6.76996 14.67330 50.01131 50.03753 50.04535 50.06282 50.06368 50.08820 66.96233 66.97736 66.98673 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.030066 -0.457837 -0.485554 -0.403559 -0.907189 0.281561 0.371071 0.406071 0.359912 -0.682835 0.292634 -0.748381 0.359415 0.361949 0.389957 -0.643247 0.230556 -0.724285 0.356555 -0.680596 0.293735 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 B F F F O O O O O O 1.030066 -0.457837 -0.485554 -0.403559 -0.625628 -0.028251 0.000991 -0.006620 0.003341 -0.026949 -1.00000 5.52578547e-01 1.08800025e+00 -9.54373495e-01 7.13387768e+01 -5.31821821e-01 7.14267914e+01 -1.55835967e+00 -7.17607946e-01 6.57864442e+01 -7.6626 -6.2737 -2.4338 -0.0008 -0.0003 0.0002 40.8385 51.3144 57.7929 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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0.000008509 0.000007778 0.000002741 -0.000002726 0.000004025 0.000008302 0.000007142 0.000007109 0.000010720 -0.000016527 0.000009082 -0.000001532 -0.000005543 0.000012364 0.000009762 -0.000013128 -0.000001598 -0.000016450 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6786,-.1967,.0124;-1.5231,-1.5962,.2467;-1.1103,.1145,-1.2464;-3.0474,.1195,.0409;-.9555,.581,1.0358;-1.5385,.7177,1.7873;2.1986,.1478,1.0665;-.0691,2.071,.4522;1.449,-1.9805,.8366;1.463,-.8743,-1.9974;.558,-.5295,-1.937;2.7485,1.0828,-.4537;2.0655,1.774,-.4054;1.4588,-1.609,-1.3492;2.402,.4352,-1.1044;.5684,2.807,.3272;.885,2.9894,1.2171;1.6822,-.3482,1.7363;.766,-.0542,1.5806;1.1286,-2.6395,.1867;.1673,-2.5091,.2063; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6786,-.1967,.0124;-1.5231,-1.5962,.2467;-1.1103,.1145,-1.2464;-3.0474,.1195,.0409;-.9555,.581,1.0358;-1.5385,.7177,1.7873;2.1986,.1478,1.0665;-.0691,2.071,.4522;1.449,-1.9805,.8366;1.463,-.8743,-1.9974;.558,-.5295,-1.937;2.7485,1.0828,-.4537;2.0655,1.774,-.4054;1.4588,-1.609,-1.3492;2.402,.4352,-1.1044;.5684,2.807,.3272;.885,2.9894,1.2171;1.6822,-.3482,1.7363;.766,-.0542,1.5806;1.1286,-2.6395,.1867;.1673,-2.5091,.2063; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #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 acidity/ CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 667.3727137395 21 21 21 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) -0.0220511506 0.000000 1.427532 0.000000 1.415815 2.307904 0.000000 1.405149 2.304289 2.325889 0.000000 1.474745 2.384321 2.334532 2.361980 0.000000 2.001460 2.779896 3.122628 2.384217 0.960958 0.000000 4.032725 4.191060 4.037314 5.345462 3.183880 3.848478 0.000000 2.815364 3.950303 2.792371 3.584409 1.829336 2.402777 3.036231 0.000000 3.693699 3.054353 3.908738 5.026055 3.518852 4.136332 2.268123 4.343615 0.000000 3.790541 3.804416 2.857189 5.048388 4.143305 5.086012 3.312617 4.125867 3.042264 0.000000 2.985608 3.199623 1.917055 4.163292 3.515915 4.452189 3.488797 3.586729 3.254584 0.970281 0.000000 4.631833 5.090608 4.056659 5.896251 4.023708 4.851247 1.867532 3.120319 3.568925 2.804591 3.098061 0.000000 4.251635 4.966037 3.680627 5.392446 3.553376 4.348865 2.197420 2.319487 4.002348 3.148237 3.150378 0.973004 0.000000 3.700293 3.382112 3.095390 5.022591 4.038923 4.922919 3.077230 4.372875 2.217171 0.979763 1.523889 3.116226 3.564240 0.000000 4.277644 4.621536 3.529792 5.577464 3.984308 4.895929 2.199312 3.347474 3.242112 1.842265 2.241466 0.981259 1.547431 2.264554 0.000000 3.764307 4.875337 3.541715 4.514284 2.789159 3.307017 3.205503 0.981672 4.894335 4.444763 4.032267 2.887147 1.960814 4.806652 3.322223 0.000000 4.263083 5.269527 4.279581 5.008312 3.036522 3.370326 3.134131 1.529271 5.016186 5.059162 4.736888 3.146374 2.345844 5.297177 3.770270 0.961964 0.000000 3.780225 3.748417 4.112079 5.046084 2.883001 3.392938 0.980485 3.250954 1.878343 3.776966 3.845819 2.825070 3.039318 3.340646 3.033432 3.630594 3.470516 0.000000 2.907823 3.065417 3.397191 4.116175 1.914090 2.439130 1.535453 2.547012 2.174950 3.736337 3.555676 3.059699 2.995857 3.388341 3.182063 3.129924 3.067528 0.974780 0.000000 3.725373 2.850175 3.827687 5.007275 3.928866 4.576721 3.112614 4.867662 0.979521 2.828043 3.047583 4.109718 4.550569 1.878791 3.569640 5.477024 5.727604 2.821015 2.959425 0.000000 2.965196 1.921560 3.259744 4.155901 3.390773 3.977648 3.453346 4.592803 1.523032 3.034349 2.943650 4.472123 4.724653 2.213039 3.921817 5.332552 5.636482 3.050520 2.876383 0.970300 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.719,.1207,.0926;1.7821,-1.2284,-.3696;1.0542,.1373,1.3425;3.0262,.6229,.209;.9368,.9502,-.8428;1.5271,1.2888,-1.5213;-2.1144,.0976,-1.1591;-.185,2.1862,-.0941;-1.0709,-1.9154,-1.2166;-1.3771,-1.3076,1.7486;-.531,-.8361,1.806;-2.8649,.6825,.4479;-2.2895,1.4596,.5564;-1.2352,-1.9168,.9945;-2.4569,-.0101,1.0107;-.929,2.7962,.101;-1.2279,3.0783,-.7687;-1.5006,-.2043,-1.8615;-.6456,.1831,-1.5985;-.687,-2.6226,-.6581;.2445,-2.3595,-.5904; 0.9510081 0.7015551 0.5639781 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= 286 RedAO= T EigKep= 2.36D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.055024456842 -783.055024457 1 7.806834102768e+02 -3.207344676340e+03 9.762555790170e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT40.800S Wed Jun 28 09:01:34 2023 -24.51049 -24.50692 -24.50329 -19.01417 -19.00489 -18.98596 -18.98582 -18.98568 -18.98347 -6.72332 -1.06175 -1.02049 -1.01605 -0.90625 -0.88828 -0.88602 -0.87357 -0.87340 -0.86092 -0.44533 -0.42428 -0.40343 -0.39661 -0.39486 -0.39352 -0.38440 -0.36443 -0.36157 -0.31716 -0.29147 -0.28428 -0.28235 -0.27461 -0.26867 -0.26729 -0.25964 -0.25287 -0.24421 -0.23220 -0.22738 -0.20887 -0.19852 -0.19011 -0.18442 -0.18130 -0.17472 0.09773 0.13220 0.13986 0.14643 0.17256 0.19571 0.20933 0.21722 0.22437 0.23938 0.25269 0.25556 0.26258 0.26555 0.27146 0.28383 0.28777 0.30417 0.30888 0.31504 0.32429 0.32570 0.33650 0.34178 0.34988 0.35405 0.35843 0.37046 0.37521 0.37788 0.38585 0.38983 0.39475 0.39963 0.40443 0.41127 0.41652 0.42281 0.43639 0.43828 0.44318 0.46139 0.47377 0.48400 0.49914 0.51830 0.52577 0.55139 0.56665 0.58167 0.58921 0.60624 0.62141 0.63777 0.64279 0.65268 0.65518 0.66367 0.67776 0.68578 0.70653 0.71097 0.72409 0.74272 0.74639 0.76098 0.78041 0.78816 0.81446 0.89500 1.06586 1.07561 1.08830 1.09151 1.10167 1.11664 1.12357 1.14243 1.14555 1.16633 1.17224 1.17758 1.18935 1.19982 1.21266 1.22362 1.24208 1.25118 1.25997 1.29930 1.36768 1.37466 1.39031 1.39856 1.40979 1.41849 1.44283 1.46212 1.47692 1.48660 1.49616 1.50680 1.51219 1.51812 1.52718 1.53776 1.54409 1.56068 1.56982 1.57661 1.58557 1.58945 1.60030 1.61248 1.62410 1.64093 1.65835 1.67418 1.69600 1.70807 1.73399 1.78077 1.79599 1.80675 1.84426 1.85690 1.89870 1.90562 1.92896 1.96382 2.10199 2.14561 2.16623 2.19723 2.21536 2.27948 2.31585 2.33866 2.34788 2.36788 2.40297 2.42162 2.47658 2.48170 2.50045 2.53405 2.55988 2.64184 2.74260 2.76394 2.80049 2.80714 2.81483 2.85616 2.86312 2.88838 2.91376 2.93580 3.17420 3.21333 3.22200 3.24289 3.24866 3.25990 3.26646 3.27623 3.28381 3.29336 3.31444 3.33846 3.34553 3.44138 3.46444 3.47867 3.50226 3.51099 3.62784 3.80020 3.83190 3.84757 3.87218 3.91775 3.92706 3.93847 3.94501 3.96161 3.97364 3.97521 3.99949 4.02238 4.02877 4.04157 4.05725 4.06110 4.07352 4.09453 4.10859 4.22367 4.36347 4.37685 4.48697 4.78149 4.79233 5.14707 5.14794 5.16845 5.18218 5.20365 5.21628 5.43701 5.46722 5.49209 5.54665 5.57579 5.61281 5.67757 5.78251 5.79126 5.80698 5.82854 5.88813 6.44519 6.45893 6.47433 6.51168 6.55147 6.58003 6.60171 6.74997 6.76996 14.67330 50.01131 50.03753 50.04535 50.06282 50.06368 50.08820 66.96233 66.97736 66.98673 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.030065 -0.457837 -0.485554 -0.403559 -0.907188 0.281561 0.371071 0.406071 0.359912 -0.682835 0.292634 -0.748381 0.359414 0.361949 0.389957 -0.643247 0.230556 -0.724285 0.356555 -0.680596 0.293735 -1.00000 1.4045 2.7654 -2.4258 3.9376 -94.1137 -79.1681 -73.2951 -2.0369 -2.0514 -7.2316 -11.9214 3.0242 8.8972 -2.0369 -2.0514 -7.2316 17.4922 23.8014 1.4636 14.1002 -5.1435 -12.9434 26.4858 16.8332 -14.1888 -2.2027 -1501.1126 -1037.0193 -517.5541 15.2460 13.4985 -40.8736 -79.4954 -18.9025 6.9190 -354.5012 -302.5674 -227.2122 -15.8451 18.8989 -15.6078 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-162 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF7 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0550245 RMSD=1.670e-09 Dipole=-0.6300232,0.8305271,1.145954 Quadrupole=-9.3012929,0.9666631,8.3346298,0.4678183,-1.0913502,4.1645713 PG=C01 [X(B1F3H11O6)] 0 -1.678617162 -0.1966577793 0.0124282938 0 -1.5230866247 -1.5962193151 0.2467025771 0 -1.1103035543 0.1145065749 -1.2464313784 0 -3.0474363196 0.1195177748 0.0409114406 0 -0.9554879599 0.5809765216 1.0357771337 0 -1.5385367118 0.717672852 1.7873142287 0 2.1986394072 0.1478156316 1.0665092679 0 -0.069096864 2.0710121094 0.4521892466 0 1.4490167066 -1.9804721856 0.8366384702 0 1.4629770548 -0.8743463028 -1.9973797683 0 0.5580354148 -0.5295482797 -1.9370392026 0 2.7485322661 1.0827606868 -0.4537447379 0 2.0654831502 1.7740198085 -0.4053555484 0 1.4588085066 -1.6090202279 -1.3491732142 0 2.4020258984 0.4351557401 -1.104445027 0 0.5684233899 2.8069628873 0.3271958925 0 0.8849681678 2.9893599836 1.2170867428 0 1.6822337178 -0.3481900782 1.7363257499 0 0.7659768697 -0.0542295586 1.5805822567 0 1.1285927662 -2.6395272592 0.1866874651 0 0.1672973812 -2.509105352 0.2062652308 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6786,-.1967,.0124;-1.5231,-1.5962,.2467;-1.1103,.1145,-1.2464;-3.0474,.1195,.0409;-.9555,.581,1.0358;-1.5385,.7177,1.7873;2.1986,.1478,1.0665;-.0691,2.071,.4522;1.449,-1.9805,.8366;1.463,-.8743,-1.9974;.558,-.5295,-1.937;2.7485,1.0828,-.4537;2.0655,1.774,-.4054;1.4588,-1.609,-1.3492;2.402,.4352,-1.1044;.5684,2.807,.3272;.885,2.9894,1.2171;1.6822,-.3482,1.7363;.766,-.0542,1.5806;1.1286,-2.6395,.1867;.1673,-2.5091,.2063; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 667.3727137395 21 21 21 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) -0.0220511506 0.000000 1.427532 0.000000 1.415815 2.307904 0.000000 1.405149 2.304289 2.325889 0.000000 1.474745 2.384321 2.334532 2.361980 0.000000 2.001460 2.779896 3.122628 2.384217 0.960958 0.000000 4.032725 4.191060 4.037314 5.345462 3.183880 3.848478 0.000000 2.815364 3.950303 2.792371 3.584409 1.829336 2.402777 3.036231 0.000000 3.693699 3.054353 3.908738 5.026055 3.518852 4.136332 2.268123 4.343615 0.000000 3.790541 3.804416 2.857189 5.048388 4.143305 5.086012 3.312617 4.125867 3.042264 0.000000 2.985608 3.199623 1.917055 4.163292 3.515915 4.452189 3.488797 3.586729 3.254584 0.970281 0.000000 4.631833 5.090608 4.056659 5.896251 4.023708 4.851247 1.867532 3.120319 3.568925 2.804591 3.098061 0.000000 4.251635 4.966037 3.680627 5.392446 3.553376 4.348865 2.197420 2.319487 4.002348 3.148237 3.150378 0.973004 0.000000 3.700293 3.382112 3.095390 5.022591 4.038923 4.922919 3.077230 4.372875 2.217171 0.979763 1.523889 3.116226 3.564240 0.000000 4.277644 4.621536 3.529792 5.577464 3.984308 4.895929 2.199312 3.347474 3.242112 1.842265 2.241466 0.981259 1.547431 2.264554 0.000000 3.764307 4.875337 3.541715 4.514284 2.789159 3.307017 3.205503 0.981672 4.894335 4.444763 4.032267 2.887147 1.960814 4.806652 3.322223 0.000000 4.263083 5.269527 4.279581 5.008312 3.036522 3.370326 3.134131 1.529271 5.016186 5.059162 4.736888 3.146374 2.345844 5.297177 3.770270 0.961964 0.000000 3.780225 3.748417 4.112079 5.046084 2.883001 3.392938 0.980485 3.250954 1.878343 3.776966 3.845819 2.825070 3.039318 3.340646 3.033432 3.630594 3.470516 0.000000 2.907823 3.065417 3.397191 4.116175 1.914090 2.439130 1.535453 2.547012 2.174950 3.736337 3.555676 3.059699 2.995857 3.388341 3.182063 3.129924 3.067528 0.974780 0.000000 3.725373 2.850175 3.827687 5.007275 3.928866 4.576721 3.112614 4.867662 0.979521 2.828043 3.047583 4.109718 4.550569 1.878791 3.569640 5.477024 5.727604 2.821015 2.959425 0.000000 2.965196 1.921560 3.259744 4.155901 3.390773 3.977648 3.453346 4.592803 1.523032 3.034349 2.943650 4.472123 4.724653 2.213039 3.921817 5.332552 5.636482 3.050520 2.876383 0.970300 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.719,.1207,.0926;1.7821,-1.2284,-.3696;1.0542,.1373,1.3425;3.0262,.6229,.209;.9368,.9502,-.8428;1.5271,1.2888,-1.5213;-2.1144,.0976,-1.1591;-.185,2.1862,-.0941;-1.0709,-1.9154,-1.2166;-1.3771,-1.3076,1.7486;-.531,-.8361,1.806;-2.8649,.6825,.4479;-2.2895,1.4596,.5564;-1.2352,-1.9168,.9945;-2.4569,-.0101,1.0107;-.929,2.7962,.101;-1.2279,3.0783,-.7687;-1.5006,-.2043,-1.8615;-.6456,.1831,-1.5985;-.687,-2.6226,-.6581;.2445,-2.3595,-.5904; 0.9510081 0.7015551 0.5639781 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= 286 RedAO= T EigKep= 2.36D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.055024456842 -783.055024457 1 7.806834102768e+02 -3.207344676340e+03 9.762555790170e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT967.800S Wed Jun 28 09:03:52 2023 -24.51049 -24.50692 -24.50329 -19.01417 -19.00489 -18.98596 -18.98582 -18.98568 -18.98347 -6.72332 -1.06175 -1.02049 -1.01605 -0.90625 -0.88828 -0.88602 -0.87357 -0.87340 -0.86092 -0.44533 -0.42428 -0.40343 -0.39661 -0.39486 -0.39352 -0.38440 -0.36443 -0.36157 -0.31716 -0.29147 -0.28428 -0.28235 -0.27461 -0.26867 -0.26729 -0.25964 -0.25287 -0.24421 -0.23220 -0.22738 -0.20887 -0.19852 -0.19011 -0.18442 -0.18130 -0.17472 0.09773 0.13220 0.13986 0.14643 0.17256 0.19571 0.20933 0.21722 0.22437 0.23938 0.25269 0.25556 0.26258 0.26555 0.27146 0.28383 0.28777 0.30417 0.30888 0.31504 0.32429 0.32570 0.33650 0.34178 0.34988 0.35405 0.35843 0.37046 0.37521 0.37788 0.38585 0.38983 0.39475 0.39963 0.40443 0.41127 0.41652 0.42281 0.43639 0.43828 0.44318 0.46139 0.47377 0.48400 0.49914 0.51830 0.52577 0.55139 0.56665 0.58167 0.58921 0.60624 0.62141 0.63777 0.64279 0.65268 0.65518 0.66367 0.67776 0.68578 0.70653 0.71097 0.72409 0.74272 0.74639 0.76098 0.78041 0.78816 0.81446 0.89500 1.06586 1.07561 1.08830 1.09151 1.10167 1.11664 1.12357 1.14243 1.14555 1.16633 1.17224 1.17758 1.18935 1.19982 1.21266 1.22362 1.24208 1.25118 1.25997 1.29930 1.36768 1.37466 1.39031 1.39856 1.40979 1.41849 1.44283 1.46212 1.47692 1.48660 1.49616 1.50680 1.51219 1.51812 1.52718 1.53776 1.54409 1.56068 1.56982 1.57661 1.58557 1.58945 1.60030 1.61248 1.62410 1.64093 1.65835 1.67418 1.69600 1.70807 1.73399 1.78077 1.79599 1.80675 1.84426 1.85690 1.89870 1.90562 1.92896 1.96382 2.10199 2.14561 2.16623 2.19723 2.21536 2.27948 2.31585 2.33866 2.34788 2.36788 2.40297 2.42162 2.47658 2.48170 2.50045 2.53405 2.55988 2.64184 2.74260 2.76394 2.80049 2.80714 2.81483 2.85616 2.86312 2.88838 2.91376 2.93580 3.17420 3.21333 3.22200 3.24289 3.24866 3.25990 3.26646 3.27623 3.28381 3.29336 3.31444 3.33846 3.34553 3.44138 3.46444 3.47867 3.50226 3.51099 3.62784 3.80020 3.83190 3.84757 3.87218 3.91775 3.92706 3.93847 3.94501 3.96161 3.97364 3.97521 3.99949 4.02238 4.02877 4.04157 4.05725 4.06110 4.07352 4.09453 4.10859 4.22367 4.36347 4.37685 4.48697 4.78149 4.79233 5.14707 5.14794 5.16845 5.18218 5.20365 5.21628 5.43701 5.46722 5.49209 5.54665 5.57579 5.61281 5.67757 5.78251 5.79126 5.80698 5.82854 5.88813 6.44519 6.45893 6.47433 6.51168 6.55147 6.58003 6.60171 6.74997 6.76996 14.67330 50.01131 50.03753 50.04535 50.06282 50.06368 50.08820 66.96233 66.97736 66.98673 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.030065 -0.457837 -0.485554 -0.403559 -0.907188 0.281561 0.371071 0.406071 0.359912 -0.682835 0.292634 -0.748381 0.359414 0.361949 0.389957 -0.643247 0.230556 -0.724285 0.356555 -0.680596 0.293735 -1.00000 1.4045 2.7654 -2.4258 3.9376 -94.1137 -79.1681 -73.2951 -2.0369 -2.0514 -7.2316 -11.9214 3.0242 8.8972 -2.0369 -2.0514 -7.2316 17.4922 23.8014 1.4636 14.1002 -5.1435 -12.9434 26.4858 16.8332 -14.1888 -2.2027 -1501.1126 -1037.0193 -517.5541 15.2460 13.4985 -40.8736 -79.4954 -18.9025 6.9190 -354.5012 -302.5674 -227.2122 -15.8451 18.8989 -15.6078 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-162 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF7 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0550245 RMSD=1.670e-09 Dipole=-0.6300232,0.8305271,1.145954 Quadrupole=-9.3012929,0.9666631,8.3346298,0.4678183,-1.0913502,4.1645713 PG=C01 [X(B1F3H11O6)] 0 -1.678617162 -0.1966577793 0.0124282938 0 -1.5230866247 -1.5962193151 0.2467025771 0 -1.1103035543 0.1145065749 -1.2464313784 0 -3.0474363196 0.1195177748 0.0409114406 0 -0.9554879599 0.5809765216 1.0357771337 0 -1.5385367118 0.717672852 1.7873142287 0 2.1986394072 0.1478156316 1.0665092679 0 -0.069096864 2.0710121094 0.4521892466 0 1.4490167066 -1.9804721856 0.8366384702 0 1.4629770548 -0.8743463028 -1.9973797683 0 0.5580354148 -0.5295482797 -1.9370392026 0 2.7485322661 1.0827606868 -0.4537447379 0 2.0654831502 1.7740198085 -0.4053555484 0 1.4588085066 -1.6090202279 -1.3491732142 0 2.4020258984 0.4351557401 -1.104445027 0 0.5684233899 2.8069628873 0.3271958925 0 0.8849681678 2.9893599836 1.2170867428 0 1.6822337178 -0.3481900782 1.7363257499 0 0.7659768697 -0.0542295586 1.5805822567 0 1.1285927662 -2.6395272592 0.1866874651 0 0.1672973812 -2.509105352 0.2062652308 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6786,-.1967,.0124;-1.5231,-1.5962,.2467;-1.1103,.1145,-1.2464;-3.0474,.1195,.0409;-.9555,.581,1.0358;-1.5385,.7177,1.7873;2.1986,.1478,1.0665;-.0691,2.071,.4522;1.449,-1.9805,.8366;1.463,-.8743,-1.9974;.558,-.5295,-1.937;2.7485,1.0828,-.4537;2.0655,1.774,-.4054;1.4588,-1.609,-1.3492;2.402,.4352,-1.1044;.5684,2.807,.3272;.885,2.9894,1.2171;1.6822,-.3482,1.7363;.766,-.0542,1.5806;1.1286,-2.6395,.1867;.1673,-2.5091,.2063; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #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 acidity/ CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 549 A 489 A 489 701 549 46 46 667.3727137395 21 21 21 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) -0.0220511506 0.000000 1.427532 0.000000 1.415815 2.307904 0.000000 1.405149 2.304289 2.325889 0.000000 1.474745 2.384321 2.334532 2.361980 0.000000 2.001460 2.779896 3.122628 2.384217 0.960958 0.000000 4.032725 4.191060 4.037314 5.345462 3.183880 3.848478 0.000000 2.815364 3.950303 2.792371 3.584409 1.829336 2.402777 3.036231 0.000000 3.693699 3.054353 3.908738 5.026055 3.518852 4.136332 2.268123 4.343615 0.000000 3.790541 3.804416 2.857189 5.048388 4.143305 5.086012 3.312617 4.125867 3.042264 0.000000 2.985608 3.199623 1.917055 4.163292 3.515915 4.452189 3.488797 3.586729 3.254584 0.970281 0.000000 4.631833 5.090608 4.056659 5.896251 4.023708 4.851247 1.867532 3.120319 3.568925 2.804591 3.098061 0.000000 4.251635 4.966037 3.680627 5.392446 3.553376 4.348865 2.197420 2.319487 4.002348 3.148237 3.150378 0.973004 0.000000 3.700293 3.382112 3.095390 5.022591 4.038923 4.922919 3.077230 4.372875 2.217171 0.979763 1.523889 3.116226 3.564240 0.000000 4.277644 4.621536 3.529792 5.577464 3.984308 4.895929 2.199312 3.347474 3.242112 1.842265 2.241466 0.981259 1.547431 2.264554 0.000000 3.764307 4.875337 3.541715 4.514284 2.789159 3.307017 3.205503 0.981672 4.894335 4.444763 4.032267 2.887147 1.960814 4.806652 3.322223 0.000000 4.263083 5.269527 4.279581 5.008312 3.036522 3.370326 3.134131 1.529271 5.016186 5.059162 4.736888 3.146374 2.345844 5.297177 3.770270 0.961964 0.000000 3.780225 3.748417 4.112079 5.046084 2.883001 3.392938 0.980485 3.250954 1.878343 3.776966 3.845819 2.825070 3.039318 3.340646 3.033432 3.630594 3.470516 0.000000 2.907823 3.065417 3.397191 4.116175 1.914090 2.439130 1.535453 2.547012 2.174950 3.736337 3.555676 3.059699 2.995857 3.388341 3.182063 3.129924 3.067528 0.974780 0.000000 3.725373 2.850175 3.827687 5.007275 3.928866 4.576721 3.112614 4.867662 0.979521 2.828043 3.047583 4.109718 4.550569 1.878791 3.569640 5.477024 5.727604 2.821015 2.959425 0.000000 2.965196 1.921560 3.259744 4.155901 3.390773 3.977648 3.453346 4.592803 1.523032 3.034349 2.943650 4.472123 4.724653 2.213039 3.921817 5.332552 5.636482 3.050520 2.876383 0.970300 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.719,.1207,.0926;1.7821,-1.2284,-.3696;1.0542,.1373,1.3425;3.0262,.6229,.209;.9368,.9502,-.8428;1.5271,1.2888,-1.5213;-2.1144,.0976,-1.1591;-.185,2.1862,-.0941;-1.0709,-1.9154,-1.2166;-1.3771,-1.3076,1.7486;-.531,-.8361,1.806;-2.8649,.6825,.4479;-2.2895,1.4596,.5564;-1.2352,-1.9168,.9945;-2.4569,-.0101,1.0107;-.929,2.7962,.101;-1.2279,3.0783,-.7687;-1.5006,-.2043,-1.8615;-.6456,.1831,-1.5985;-.687,-2.6226,-.6581;.2445,-2.3595,-.5904; 0.9510081 0.7015551 0.5639781 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= 489 RedAO= T EigKep= 5.31D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 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= 543 543 543 543 543 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.059247213411 -783.095940869512 -0.036693656101 -783.096166539766 -0.000225670254 -783.096508792009 -0.000342252243 -783.096534583296 -0.000025791287 -783.096535688841 -0.000001105545 -783.096535830530 -0.000000141689 -783.096535848312 -0.000000017783 -783.096535848444 -0.000000000132 -783.096535848568 -0.000000000124 -783.096535849 10 7.805506614971e+02 -3.207616595652e+03 9.766187357173e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414965178 LenY= 1414663228 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. PT1237.300S Wed Jun 28 09:06:28 2023 -24.50659 -24.50281 -24.49997 -19.01185 -18.99968 -18.98397 -18.98371 -18.98298 -18.98180 -6.71084 -1.05599 -1.01550 -1.01110 -0.90191 -0.88368 -0.88112 -0.86982 -0.86941 -0.85713 -0.43939 -0.42012 -0.39891 -0.39274 -0.39127 -0.38949 -0.38011 -0.35962 -0.35658 -0.31366 -0.28919 -0.28206 -0.27966 -0.27278 -0.26688 -0.26540 -0.25787 -0.25035 -0.24223 -0.22965 -0.22394 -0.20713 -0.19501 -0.18813 -0.18288 -0.17970 -0.17341 0.09841 0.13258 0.13939 0.14627 0.17242 0.19486 0.20765 0.21513 0.22214 0.23703 0.25081 0.25393 0.25973 0.26163 0.26991 0.27785 0.28277 0.30076 0.30286 0.31087 0.31778 0.32293 0.33512 0.33675 0.34586 0.35304 0.35506 0.36023 0.37054 0.37132 0.37803 0.38299 0.38914 0.39177 0.39454 0.40124 0.40716 0.41233 0.41950 0.42527 0.43300 0.45127 0.46243 0.47648 0.48249 0.49921 0.51772 0.52198 0.53693 0.55662 0.56318 0.56847 0.57338 0.58192 0.59896 0.60918 0.61980 0.62876 0.63436 0.64906 0.65451 0.66644 0.68109 0.68732 0.70012 0.70422 0.70460 0.71955 0.73122 0.73839 0.75874 0.76993 0.77345 0.78140 0.79120 0.80370 0.81471 0.82749 0.83764 0.86527 0.87005 0.87539 0.88918 0.89496 0.92138 0.92562 0.95908 0.97015 0.98537 1.00781 1.02200 1.03341 1.04646 1.05338 1.05926 1.06423 1.08177 1.09676 1.10265 1.11031 1.11926 1.12386 1.13967 1.14416 1.14954 1.15082 1.16052 1.16671 1.17385 1.18494 1.19983 1.21056 1.21612 1.23151 1.23846 1.24817 1.25672 1.26613 1.27832 1.28139 1.29697 1.30496 1.31478 1.32200 1.32944 1.34637 1.35281 1.37716 1.39112 1.39834 1.41017 1.42736 1.43474 1.43654 1.45359 1.46152 1.47031 1.47692 1.48455 1.49633 1.50093 1.50385 1.52436 1.52680 1.54118 1.54916 1.57088 1.57762 1.58929 1.60016 1.61430 1.61824 1.63711 1.64191 1.65666 1.67391 1.69015 1.70412 1.71606 1.75459 1.76352 1.77099 1.78274 1.80872 1.82214 1.84138 1.85616 1.86865 1.87526 1.91005 1.92748 1.93064 1.95669 2.01705 2.07266 2.08694 2.11069 2.12504 2.14907 2.16967 2.17855 2.18954 2.21324 2.25957 2.28257 2.31133 2.32286 2.34009 2.36568 2.38659 2.39304 2.40908 2.45066 2.51144 2.63372 2.65082 2.72229 2.78721 2.80610 2.83430 2.83896 2.85851 2.87932 2.89260 2.90562 2.92220 2.98996 2.99490 3.01386 3.03238 3.08031 3.09611 3.19851 3.26546 3.27497 3.28577 3.29441 3.32874 3.35848 3.38219 3.39698 3.42005 3.44631 3.46727 3.47198 3.47908 3.48286 3.49861 3.55258 3.55757 3.57857 3.58347 3.60105 3.60686 3.62587 3.63057 3.66161 3.68227 3.69066 3.69601 3.72050 3.74690 3.75770 3.89563 3.94757 4.02583 4.02789 4.05333 4.06655 4.12526 4.15851 4.20733 4.23938 4.24931 4.27059 4.29235 4.30132 4.32888 4.35222 4.35434 4.36029 4.37861 4.44556 4.45758 4.47332 4.50574 4.53219 4.75692 4.77006 4.79438 4.80004 4.81287 4.83295 4.84935 4.85093 4.85704 4.87738 4.88291 4.88473 4.89708 4.90613 4.94581 4.96551 4.98446 5.01865 5.02206 5.03125 5.05448 5.06458 5.08221 5.10418 5.11834 5.14699 5.14907 5.15325 5.16207 5.16723 5.19121 5.22371 5.27725 5.28909 5.30870 5.31758 5.33032 5.33965 5.34545 5.36409 5.37652 5.38882 5.41019 5.41470 5.42914 5.44399 5.45971 5.46386 5.48347 5.49232 5.50350 5.52240 5.53213 5.54064 5.56077 5.58470 5.59849 5.59998 5.64025 5.67121 5.71998 5.72788 5.73717 5.74182 5.75436 5.76065 5.77496 5.81059 5.81945 5.82809 5.85216 5.89608 5.91757 5.93979 5.95113 5.96517 5.99319 6.02347 6.07153 6.21176 6.54829 6.58244 6.62918 6.64250 6.67739 6.70759 6.78804 6.79273 6.79476 6.79735 6.80895 6.85168 6.86035 6.89002 6.92598 6.99852 7.01596 7.04720 7.07394 7.09873 7.10364 7.13051 7.14173 7.14346 7.15544 7.20039 7.21278 7.21976 7.23315 7.25122 7.26823 7.28474 7.36616 7.48764 7.50031 7.52759 7.55709 7.56946 7.79676 8.16643 8.19323 14.47305 14.48926 14.50374 14.50705 14.50820 14.51719 14.51827 14.52604 14.53273 14.54491 14.55366 14.57053 14.58678 14.58995 14.59584 14.61016 14.66051 14.68596 14.77226 14.79818 14.81746 14.82799 14.83689 14.84709 15.11644 15.20236 15.21477 15.22377 15.23185 15.23373 16.10935 19.47928 19.48337 19.50175 19.50623 19.50902 19.53348 19.54455 19.54956 19.57788 19.59691 19.65272 19.70881 19.71821 19.76640 19.77844 50.14497 50.16345 50.17557 50.18660 50.19796 50.29097 67.12244 67.20071 67.21365 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.314808 -0.506469 -0.482256 -0.560792 -0.937438 0.244576 0.370506 0.434879 0.340132 -0.672944 0.301635 -0.730236 0.328707 0.343068 0.384398 -0.648491 0.207106 -0.757902 0.388579 -0.663905 0.302039 -1.00000 1.1441 2.6109 -2.2839 3.6526 -92.8082 -78.3310 -72.6069 -1.8583 -1.9138 -6.7946 -11.5595 2.9177 8.6418 -1.8583 -1.9138 -6.7946 14.0821 21.9632 1.3194 12.7350 -5.5508 -12.5928 25.1691 16.2966 -12.8982 -2.1962 -1482.0961 -1023.6993 -511.5816 13.4789 13.8573 -38.6657 -74.0429 -17.4144 6.3962 -352.0140 -299.5686 -226.2737 -15.7940 17.9410 -13.9050 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-162 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF7 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0965358 RMSD=3.598e-09 Dipole=-0.5242838,0.7950305,1.0761953 Quadrupole=-8.9847535,0.9494033,8.0353502,0.3504177,-0.9976084,3.893616 PG=C01 [X(B1F3H11O6)] 0 -1.678617162 -0.1966577793 0.0124282938 0 -1.5230866247 -1.5962193151 0.2467025771 0 -1.1103035543 0.1145065749 -1.2464313784 0 -3.0474363196 0.1195177748 0.0409114406 0 -0.9554879599 0.5809765216 1.0357771337 0 -1.5385367118 0.717672852 1.7873142287 0 2.1986394072 0.1478156316 1.0665092679 0 -0.069096864 2.0710121094 0.4521892466 0 1.4490167066 -1.9804721856 0.8366384702 0 1.4629770548 -0.8743463028 -1.9973797683 0 0.5580354148 -0.5295482797 -1.9370392026 0 2.7485322661 1.0827606868 -0.4537447379 0 2.0654831502 1.7740198085 -0.4053555484 0 1.4588085066 -1.6090202279 -1.3491732142 0 2.4020258984 0.4351557401 -1.104445027 0 0.5684233899 2.8069628873 0.3271958925 0 0.8849681678 2.9893599836 1.2170867428 0 1.6822337178 -0.3481900782 1.7363257499 0 0.7659768697 -0.0542295586 1.5805822567 0 1.1285927662 -2.6395272592 0.1866874651 0 0.1672973812 -2.509105352 0.2062652308