Gaussian 16 GINC-CIBELES2-021 LAMSABHI Optimization 8h2O-BF3/ CONF101 gas EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4534,-1.1387,.6368;-1.9354,-.7074,1.8492;-1.9412,-2.3783,.2645;-1.7479,-.206,-.3797;.0543,-1.2497,.7613;.6074,-1.229,-.1202;.4695,-.7311,1.5287;2.6144,1.8536,-1.0399;-1.1899,1.5761,-.5097;.9348,.1243,2.7242;.17,.1104,3.3067;1.2294,2.5315,1.5179;2.0069,2.3781,.9169;1.0272,1.0487,2.4084;1.4036,3.3476,1.9913;3.1339,2.0261,-.2276;3.6193,1.2164,-.0538;-.6167,2.3368,-.6827;-.1699,2.5255,.1579;1.2417,-1.241,-1.4305;.5962,-1.7525,-1.9643;1.267,-.3419,-1.8104;1.3057,1.4269,-2.1606;.5197,1.8116,-1.6685;1.2884,1.7813,-3.0518;-.924,-2.5434,-2.5183;-1.2485,-2.9353,-1.6991;-1.5505,-1.8334,-2.6818; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084051/Gau-7465.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084051/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF101/ #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 8h2O-BF3/ CONF101 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 5 5 6 7 8 8 9 10 10 12 12 12 13 16 18 18 20 20 21 22 23 23 26 26 2 3 4 5 9 6 7 20 10 16 23 18 11 14 13 14 15 16 17 19 24 21 22 26 23 24 25 27 28 1.3741 1.3831 1.4107 1.517 1.872 1.0408 1.015 1.4559 1.542 0.9795 1.775 0.968 0.9615 0.9812 0.9946 1.7414 0.9594 1.6444 0.9599 0.9706 1.5935 0.9814 0.9764 1.801 1.8036 1.004 0.9593 0.9644 0.9609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A36 A37 2 2 2 3 3 4 1 1 1 6 16 4 7 7 11 13 13 14 8 8 13 9 9 19 6 6 21 20 8 8 8 22 22 24 21 21 27 1 1 1 1 1 1 4 5 5 5 8 9 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 21 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 9 6 7 7 23 18 11 14 14 14 15 15 13 17 17 19 24 24 21 22 22 26 22 24 25 24 25 25 27 28 28 113.2682 110.794 107.4087 108.9655 107.8828 108.3623 128.1154 117.2051 115.5458 114.3812 163.1269 159.5488 102.8058 107.5503 106.4719 105.5785 106.7051 119.5423 104.5549 105.6556 113.6517 105.6976 105.8995 105.7609 101.9586 110.728 106.5759 162.0622 97.4148 100.1187 120.7347 105.3028 122.8426 107.4306 101.6021 106.1516 103.0325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 12 10 20 18 5 5 12 10 20 18 6 7 13 14 22 24 6 7 13 14 22 24 20 10 16 12 23 23 20 10 16 12 23 23 9 2 3 4 2 3 9 2 3 4 2 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.0326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.5353 173.08 171.9129 171.2766 176.5632 186.2462 181.9485 175.1389 189.0589 171.7805 188.5755 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 2 3 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 23 23 16 16 16 4 4 7 7 11 11 14 14 15 15 9 9 9 19 19 19 6 22 6 6 6 21 21 21 20 20 21 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 8 8 8 8 8 9 9 10 10 10 10 12 12 12 12 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 26 4 4 4 5 5 5 5 5 5 9 10 10 10 10 20 20 20 20 16 16 23 23 23 18 18 12 12 12 12 16 16 16 16 23 23 23 23 23 23 21 21 23 23 23 23 23 23 26 26 27 9 9 9 6 7 6 7 6 7 18 11 14 11 14 21 22 21 22 13 17 22 24 25 19 24 13 15 13 15 8 17 8 17 8 22 25 8 22 25 26 26 8 24 25 8 24 25 27 28 28 61.3949 -173.3431 -56.202 -158.6857 -19.2097 78.89 -141.634 -38.9443 100.5317 78.7621 28.0448 -82.9746 167.0785 56.0591 -36.5897 75.3077 -176.4649 -64.5675 -24.8549 95.3578 -69.5783 37.4939 154.8886 -91.4929 20.434 -68.1437 171.651 -176.53 63.2647 99.7753 -13.3505 -129.641 117.2332 -120.4044 -21.4331 112.6958 -9.9121 89.0592 -136.8119 19.2947 -96.842 73.8738 -27.6407 -151.4 -176.8733 81.6122 -42.1471 -43.1062 64.299 109.8167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 942.4586353860 28 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= 360 RedAO= T EigKep= 1.68D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 65 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00076 0.00109 0.00161 0.00201 0.00416 0.00546 0.00558 0.00651 0.00910 0.01034 0.01204 0.01348 0.01519 0.01670 0.01904 0.01949 0.02292 0.02428 0.02898 0.03005 0.03072 0.03428 0.03749 0.04032 0.04509 0.04803 0.05082 0.05394 0.05621 0.06059 0.06253 0.06391 0.06983 0.07225 0.07348 0.07826 0.08184 0.08599 0.08946 0.09374 0.09879 0.10218 0.10686 0.11183 0.11476 0.11906 0.12356 0.12901 0.14134 0.15511 0.16248 0.17544 0.18270 0.18978 0.20533 0.26580 0.28991 0.38123 0.40718 0.44659 0.45155 0.47358 0.47528 0.48421 0.50564 0.50786 0.51668 0.52164 0.53177 0.54215 0.54773 0.55303 0.55616 0.55864 0.57730 0.63857 0.83650 -7.65322819e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.60326 2.64011 2.66629 2.89182 3.46622 1.92609 1.91017 2.91867 2.96468 1.84665 3.49538 1.83615 1.82149 1.85375 1.87841 3.36389 1.81871 3.19351 1.82461 1.83793 3.12103 1.85434 1.84733 3.38340 3.46996 1.88701 1.81678 1.83809 1.81568 1.98786 1.94753 1.85496 1.91486 1.86657 1.88671 2.35661 2.02264 1.96285 1.96934 2.73418 2.82038 1.86675 1.93058 1.88156 1.85642 1.86646 2.11630 1.85357 1.81439 2.05452 1.85697 1.87136 1.89687 1.75552 1.98259 1.87121 2.72617 1.37129 1.75427 2.27515 1.83406 2.24720 1.88513 1.84941 2.32367 1.86422 3.19783 3.02978 3.00394 2.94367 3.05323 3.03351 3.24081 3.19598 3.03046 3.39237 2.74564 3.34527 1.37250 -2.69074 -0.66116 -2.89610 -0.59452 1.25752 -2.72410 -0.80323 1.49834 1.34261 0.34199 -1.67829 2.63914 0.61886 -1.02050 0.95592 2.92569 -1.38106 -0.95433 1.22451 -0.94568 0.85977 3.03749 -1.67747 0.34980 -0.85471 -2.96956 -2.84644 1.32189 2.01712 0.03765 -1.92596 2.37776 -1.88076 -0.50120 1.97480 0.07923 1.45878 -2.34840 0.17971 -1.89648 1.52267 -0.16970 -2.49858 -2.75700 1.83381 -0.49506 0.17626 2.49521 2.54874 -0.00002 0.00000 -0.00003 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00004 -0.00001 0.00012 0.00020 0.00002 -0.00002 0.00003 0.00004 -0.00002 0.00034 -0.00002 -0.00000 -0.00004 0.00009 0.00035 -0.00000 -0.00075 0.00002 -0.00001 0.00010 0.00001 0.00004 -0.00023 -0.00059 -0.00002 0.00001 0.00000 -0.00000 0.00008 -0.00001 -0.00004 0.00000 -0.00007 0.00003 -0.00007 -0.00003 -0.00006 -0.00001 -0.00013 0.00004 0.00008 0.00030 0.00002 0.00000 -0.00002 0.00020 0.00004 -0.00003 0.00017 0.00012 -0.00002 0.00024 0.00010 -0.00031 0.00006 0.00005 0.00006 0.00010 0.00018 -0.00005 -0.00024 -0.00001 -0.00020 0.00034 -0.00005 0.00006 0.00015 0.00021 -0.00018 0.00049 0.00003 -0.00000 0.00002 0.00014 0.00005 0.00001 0.00035 0.00053 0.00062 0.00056 -0.00025 -0.00036 -0.00028 -0.00039 -0.00027 -0.00038 0.00017 -0.00009 -0.00033 -0.00020 -0.00043 -0.00004 -0.00002 0.00008 0.00010 -0.00016 0.00004 0.00017 0.00010 0.00036 -0.00074 -0.00041 0.00040 0.00029 0.00018 0.00007 -0.00013 -0.00026 0.00001 -0.00011 -0.00009 -0.00005 -0.00035 0.00011 0.00015 -0.00015 0.00045 0.00073 0.00009 0.00001 0.00025 0.00021 0.00013 0.00038 -0.00031 -0.00027 0.00025 -0.00003 0.00002 -0.00006 0.00000 -0.00007 0.00000 -0.00001 0.00002 0.00005 -0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00019 -0.00001 -0.00007 -0.00002 -0.00001 -0.00015 -0.00001 -0.00002 -0.00007 0.00022 -0.00000 -0.00001 -0.00002 -0.00001 -0.00004 -0.00000 0.00004 0.00001 0.00002 -0.00002 0.00016 -0.00000 -0.00002 0.00001 0.00002 0.00000 0.00007 -0.00008 0.00003 -0.00009 -0.00002 0.00005 -0.00006 0.00001 0.00002 -0.00007 -0.00008 0.00003 0.00005 -0.00009 -0.00003 0.00003 -0.00018 0.00002 0.00001 0.00011 -0.00003 0.00006 -0.00009 0.00016 0.00002 0.00001 -0.00005 0.00003 0.00003 -0.00005 0.00004 0.00001 -0.00000 -0.00001 -0.00008 0.00009 0.00000 0.00010 0.00005 0.00007 -0.00014 -0.00015 -0.00012 -0.00013 -0.00013 -0.00014 -0.00019 -0.00005 -0.00007 -0.00006 -0.00009 0.00007 0.00002 0.00009 0.00004 -0.00010 -0.00010 -0.00007 0.00002 0.00014 0.00018 0.00014 0.00013 0.00021 0.00008 0.00017 0.00009 0.00010 0.00006 0.00007 0.00013 -0.00005 0.00008 0.00004 -0.00014 -0.00001 -0.00003 0.00007 0.00001 0.00004 -0.00016 -0.00008 -0.00005 -0.00024 -0.00039 -0.00029 0.00016 -0.00005 -0.00002 -0.00007 0.00013 0.00012 0.00002 -0.00003 0.00005 0.00009 -0.00004 0.00035 -0.00004 -0.00001 -0.00002 0.00009 0.00016 -0.00001 -0.00082 -0.00000 -0.00002 -0.00004 -0.00001 0.00003 -0.00030 -0.00036 -0.00003 -0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00000 0.00001 -0.00004 0.00001 0.00009 -0.00003 -0.00009 0.00000 -0.00011 0.00004 0.00015 0.00022 0.00005 -0.00009 -0.00004 0.00024 -0.00002 -0.00002 0.00019 0.00006 -0.00010 0.00027 0.00015 -0.00041 0.00003 0.00008 -0.00012 0.00012 0.00019 0.00006 -0.00027 0.00005 -0.00029 0.00050 -0.00003 0.00007 0.00010 0.00025 -0.00015 0.00044 0.00008 0.00000 0.00002 0.00013 -0.00003 0.00010 0.00035 0.00063 0.00067 0.00064 -0.00039 -0.00051 -0.00040 -0.00052 -0.00040 -0.00052 -0.00002 -0.00014 -0.00040 -0.00026 -0.00052 0.00003 -0.00000 0.00016 0.00014 -0.00026 -0.00006 0.00010 0.00012 0.00050 -0.00056 -0.00027 0.00053 0.00050 0.00026 0.00023 -0.00005 -0.00016 0.00007 -0.00004 0.00004 -0.00010 -0.00027 0.00015 0.00001 -0.00016 0.00042 0.00080 0.00009 0.00005 0.00010 0.00013 0.00008 0.00013 -0.00070 -0.00056 0.00041 2.60320 2.64010 2.66622 2.89194 3.46634 1.92612 1.91014 2.91872 2.96477 1.84660 3.49573 1.83611 1.82147 1.85373 1.87850 3.36405 1.81870 3.19269 1.82460 1.83791 3.12099 1.85433 1.84736 3.38310 3.46960 1.88698 1.81678 1.83808 1.81566 1.98789 1.94751 1.85496 1.91488 1.86652 1.88672 2.35671 2.02261 1.96277 1.96934 2.73407 2.82042 1.86690 1.93080 1.88161 1.85634 1.86641 2.11654 1.85355 1.81437 2.05471 1.85703 1.87126 1.89714 1.75567 1.98218 1.87124 2.72625 1.37117 1.75439 2.27534 1.83412 2.24693 1.88518 1.84912 2.32417 1.86419 3.19790 3.02988 3.00418 2.94352 3.05367 3.03359 3.24082 3.19600 3.03059 3.39234 2.74574 3.34562 1.37313 -2.69007 -0.66053 -2.89648 -0.59503 1.25711 -2.72462 -0.80363 1.49782 1.34259 0.34185 -1.67869 2.63888 0.61834 -1.02048 0.95592 2.92586 -1.38093 -0.95459 1.22445 -0.94558 0.85990 3.03799 -1.67803 0.34953 -0.85418 -2.96906 -2.84618 1.32213 2.01708 0.03749 -1.92589 2.37772 -1.88072 -0.50130 1.97453 0.07937 1.45879 -2.34856 0.18013 -1.89569 1.52276 -0.16966 -2.49848 -2.75687 1.83389 -0.49493 0.17557 2.49465 2.54914 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.001553 0.000391 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.514757e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 5 5 6 7 8 8 9 10 10 12 12 12 13 16 18 18 20 20 21 22 23 23 26 26 2 3 4 5 9 6 7 20 10 16 23 18 11 14 13 14 15 16 17 19 24 21 22 26 23 24 25 27 28 1.3776 1.3971 1.4109 1.5303 1.8342 1.0192 1.0108 1.5445 1.5688 0.9772 1.8497 0.9716 0.9639 0.981 0.994 1.7801 0.9624 1.6899 0.9655 0.9726 1.6516 0.9813 0.9776 1.7904 1.8362 0.9986 0.9614 0.9727 0.9608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A36 A37 2 2 2 3 3 4 1 1 1 6 16 4 7 7 11 13 13 14 8 8 13 9 9 19 6 6 21 20 8 8 8 22 22 24 21 21 27 1 1 1 1 1 1 4 5 5 5 8 9 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 21 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 9 6 7 7 23 18 11 14 14 14 15 15 13 17 17 19 24 24 21 22 22 26 22 24 25 24 25 25 27 28 28 113.8959 111.5852 106.2815 109.7136 106.9463 108.1003 135.024 115.8886 112.4632 112.8348 156.6568 161.5958 106.9569 110.6139 107.8057 106.3651 106.94 121.2548 106.202 103.9569 117.7153 106.3968 107.2211 108.6824 100.5839 113.5941 107.2126 156.1982 78.5691 100.5122 130.3564 105.0838 128.7552 108.0099 105.9635 133.1366 106.812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 12 10 20 18 5 5 12 10 20 6 7 13 14 22 24 6 7 13 14 22 20 10 16 12 23 23 20 10 16 12 23 9 2 3 4 2 3 9 2 3 4 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 183.2221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.5935 172.1129 168.6601 174.9371 173.8074 185.685 183.116 173.6328 194.3684 157.3136 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 2 3 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 23 23 16 16 16 4 4 7 7 11 11 14 14 15 15 9 9 9 19 19 19 6 22 6 6 6 21 21 21 20 20 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 8 8 8 8 8 9 9 10 10 10 10 12 12 12 12 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 4 4 4 5 5 5 5 5 5 9 10 10 10 10 20 20 20 20 16 16 23 23 23 18 18 12 12 12 12 16 16 16 16 23 23 23 23 23 23 21 21 23 23 23 23 23 23 26 26 9 9 9 6 7 6 7 6 7 18 11 14 11 14 21 22 21 22 13 17 22 24 25 19 24 13 15 13 15 8 17 8 17 8 22 25 8 22 25 26 26 8 24 25 8 24 25 27 28 78.6383 -154.1683 -37.8817 -165.9341 -34.0637 72.0503 -156.0793 -46.0219 85.8484 76.926 19.5945 -96.1588 151.2114 35.4581 -58.4706 54.7703 167.6299 -79.1291 -54.6788 70.1593 -54.1835 49.2614 174.0352 -96.1117 20.0419 -48.9711 -170.1432 -163.0889 75.739 115.5725 2.1573 -110.3492 136.2356 -107.7595 -28.7169 113.1475 4.5395 83.5821 -134.5535 10.2969 -108.6606 87.2424 -9.7233 -143.1579 -157.9647 105.0696 -28.365 10.0992 142.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0296422125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 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2.325686 0.000000 1.410942 2.306209 2.296185 0.000000 1.530283 2.328420 2.353707 2.382044 0.000000 2.177765 3.243228 2.747354 2.599489 1.019245 0.000000 2.132038 2.424279 3.215685 2.834637 1.010819 1.691232 0.000000 5.193043 6.108284 5.973811 4.734009 4.247125 3.473103 4.189231 0.000000 3.002788 3.606302 4.073191 1.834243 3.310148 3.257076 3.344403 3.805982 0.000000 3.381110 3.131725 4.613757 3.864101 2.574966 3.149022 1.568840 4.630001 3.846451 0.000000 3.357879 2.738301 4.627542 3.851544 2.966531 3.715280 2.066981 5.405344 3.945184 0.963889 0.000000 4.803561 5.027728 6.076068 4.468058 4.053220 3.984204 3.363685 3.047204 3.283625 2.729428 3.266195 0.000000 4.898229 5.346199 6.044726 4.602885 3.942402 3.648467 3.383201 2.175400 3.515100 3.076926 3.803248 0.994012 0.000000 3.845618 3.747571 5.148306 3.994873 3.061216 3.403007 2.123015 4.080976 3.513207 0.980962 1.571509 1.780096 2.270221 0.000000 5.731300 5.863141 7.023713 5.368915 4.988930 4.928031 4.248062 3.590964 4.065302 3.397143 3.862195 0.962418 1.572192 2.423376 0.000000 5.276071 6.054371 6.133422 5.029097 4.135134 3.467694 3.900840 0.977204 4.189944 4.137625 4.992372 2.674165 1.689933 3.591532 3.163977 0.000000 4.956840 5.798468 5.674135 4.927027 3.672591 2.939626 3.550443 1.530470 4.442574 4.026294 4.930099 3.231686 2.303449 3.698162 3.837816 0.965540 0.000000 3.878789 4.476818 4.950171 2.773214 3.926337 3.721068 3.844119 3.320346 0.971649 4.142525 4.351841 2.869707 3.063823 3.593978 3.534315 3.764449 4.210420 0.000000 4.047075 4.468444 5.261159 3.200142 3.845698 3.724356 3.521811 3.146078 1.556783 3.498252 3.758977 1.936816 2.298949 2.808270 2.589455 3.356337 3.874349 0.972592 0.000000 3.479841 4.698646 3.720211 3.511714 2.559799 1.544493 3.144575 2.806607 3.821107 4.427542 5.105613 4.512955 3.893449 4.461470 5.388796 3.051906 2.449435 4.033203 4.182440 0.000000 3.539274 4.840852 3.396940 3.676530 2.866367 1.976132 3.659483 3.715349 4.336491 5.092419 5.690520 5.433224 4.858322 5.246986 6.330240 4.014020 3.374723 4.676293 4.949589 0.981273 0.000000 3.775820 5.017855 4.118288 3.423690 3.100331 2.133012 3.607882 2.333831 3.378112 4.761942 5.401042 4.340713 3.723990 4.620622 5.181576 2.872658 2.553087 3.447082 3.730757 0.977566 1.576786 0.000000 4.797037 5.887372 5.401291 3.962074 4.350453 3.555477 4.593483 1.849674 3.046477 5.349044 5.925935 3.969350 3.420389 4.885926 4.625061 2.774048 3.067174 2.634270 3.034238 2.768541 3.384417 1.836225 0.000000 4.364272 5.324852 5.141913 3.369597 4.109323 3.501873 4.256095 2.256629 2.149889 4.882600 5.342119 3.461735 3.147984 4.373848 4.136952 3.032679 3.429327 1.651579 2.168576 3.146551 3.787182 2.307197 0.998561 0.000000 5.547020 6.665891 6.048608 4.597108 5.229850 4.426590 5.523476 2.578487 3.645255 6.283645 6.827141 4.767006 4.243815 5.793684 5.337813 3.550215 3.888416 3.176085 3.702079 3.519916 3.985885 2.550725 0.961399 1.585890 0.000000 3.618283 4.872555 2.782692 4.000164 3.493563 3.016016 4.476915 5.465734 5.227705 6.039494 6.447776 6.875927 6.437392 6.398167 7.816414 5.767529 5.111445 5.798054 6.194885 2.717243 1.790418 3.207226 4.863322 5.134691 5.332657 0.000000 2.850869 4.042621 1.845757 3.369822 3.030766 2.815922 4.040882 5.694644 4.834233 5.602722 5.886417 6.679297 6.373921 6.035341 7.638436 5.957208 5.353822 5.529686 5.922898 3.006419 2.260443 3.485082 5.059302 5.142778 5.592647 0.972676 0.000000 4.328590 5.570408 3.339771 4.581740 4.395086 3.928240 5.390378 6.151539 5.823609 6.954213 7.324691 7.706149 7.264907 7.295168 8.643791 6.541838 5.919081 6.393505 6.887336 3.504559 2.545818 3.842979 5.354621 5.663359 5.682399 0.960817 1.552378 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7614,-.9237,.3148;-1.9115,-2.2926,.278;-2.9638,-.2196,.2124;-1.0637,-.5088,1.4688;-.9209,-.5512,-.9085;-.5323,.391,-.9113;-.2359,-1.2587,-1.1364;2.6537,1.698,-.4602;.6982,-.4742,1.9776;.7744,-2.444,-1.3254;.4083,-3.2028,-.8571;2.997,-1.3194,-.2096;3.0125,-.4375,-.6679;1.6399,-2.2285,-.917;3.8953,-1.6639,-.2338;2.8369,1.1419,-1.2426;2.0974,1.3242,-1.8361;1.6299,-.2103,2.0568;2.1261,-.7623,1.4283;-.1084,1.8761,-.9252;-.9854,2.3143,-.885;.388,2.1488,-.1284;1.7717,2.2305,1.0759;1.7344,1.3656,1.5737;1.9818,2.9266,1.7049;-2.7612,2.4093,-.677;-3.0374,1.5412,-.3361;-3.3418,3.0623,-.2775; 0.6413392 0.4540034 0.3547553 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.57D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 2.18622626e+00 4.85407005e-01 1.96715435e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001424314 -0.002088247 0.000821348 -0.000235890 0.002652678 0.007507177 -0.001061937 -0.006863898 -0.003976740 0.000265829 0.006376941 -0.006457459 0.003117295 -0.000147012 0.000747142 -0.002293664 0.000437495 0.002860556 -0.001714944 -0.001450958 -0.002668510 -0.000544009 -0.000977102 -0.002487423 -0.003177702 -0.003741895 0.001021747 0.001823634 -0.000825830 -0.000147498 -0.002353937 -0.000001683 0.002414350 -0.002394575 -0.001219423 -0.001373430 0.001062323 0.001194732 -0.000101151 -0.000163034 0.001752171 0.000599495 0.000430291 0.002898750 0.001838648 -0.000438857 0.001215308 0.001287564 0.003021359 -0.002262633 0.000141624 0.000845127 0.001373783 -0.001111942 0.000709855 0.000850055 0.003198334 0.002244521 -0.000843203 -0.000362231 -0.000362079 -0.000680624 -0.001849433 0.000506221 0.001261743 -0.001473374 0.001841582 -0.001096747 0.001122020 -0.001071209 0.000870401 -0.000776178 0.000168551 0.000937311 -0.003054592 0.003620468 -0.000025418 -0.001214021 -0.002583283 -0.002006077 0.004548830 -0.002686249 0.002409382 -0.001054854 0.007507177 0.002324021 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.512186316341 -936.512187831557 -0.000001515217 -936.512187820654 0.000000010903 -936.512187856038 -0.000000035383 -936.512187856410 -0.000000000372 -936.512187856420 -0.000000000010 -936.512187856 6 9.336408394206e+02 -4.102023350770e+03 1.291369796282e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT41900.100S Fri May 5 11:17:27 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.951159 -0.370383 -0.372962 -0.411514 -0.949135 0.535780 0.539794 0.380798 0.272219 -0.643660 0.280559 -0.766724 0.447714 0.397455 0.305066 -0.630992 0.270325 -0.558154 0.321730 -0.759813 0.400232 0.406760 -0.780922 0.417894 0.304732 -0.520550 0.277429 0.255165 -0.00000 -24.64870 -24.64862 -24.64069 -19.17489 -19.16307 -19.15654 -19.15360 -19.14852 -19.14428 -19.14385 -19.13547 -6.86932 -1.20535 -1.16311 -1.16021 -1.07658 -1.05730 -1.04914 -1.04033 -1.03660 -1.03344 -1.02514 -1.01946 -0.60458 -0.59477 -0.58162 -0.57611 -0.56997 -0.56441 -0.55631 -0.55361 -0.55252 -0.52537 -0.50824 -0.49904 -0.46424 -0.44808 -0.44545 -0.43112 -0.42054 -0.41963 -0.41580 -0.40915 -0.40032 -0.39916 -0.38862 -0.38321 -0.37199 -0.37033 -0.36142 -0.35387 -0.35042 -0.34791 -0.34496 -0.33522 -0.33353 -0.02144 0.00291 0.01583 0.02653 0.03597 0.05510 0.05892 0.07651 0.08263 0.08377 0.10359 0.10387 0.11556 0.12331 0.12469 0.13251 0.13711 0.14539 0.14730 0.15963 0.16198 0.17225 0.17667 0.17967 0.18965 0.19250 0.19346 0.20232 0.20759 0.21119 0.21973 0.22252 0.22633 0.23724 0.24142 0.24274 0.24467 0.25224 0.25515 0.26590 0.27134 0.27937 0.28095 0.28246 0.28804 0.29595 0.30314 0.30420 0.31022 0.31554 0.32380 0.34120 0.34639 0.35402 0.35440 0.36805 0.37994 0.38852 0.39516 0.40275 0.41992 0.42695 0.44539 0.45040 0.46569 0.48182 0.49351 0.50161 0.50564 0.52125 0.53178 0.54338 0.54578 0.55035 0.55594 0.56615 0.57106 0.58480 0.58908 0.60437 0.61715 0.62425 0.63680 0.64850 0.66315 0.68227 0.70068 0.77820 0.91008 0.92013 0.93024 0.94598 0.95559 0.96371 0.97446 0.98161 0.99335 0.99830 1.00183 1.01428 1.02340 1.02549 1.03702 1.04112 1.05074 1.06168 1.06368 1.07485 1.08317 1.09028 1.10899 1.13158 1.13380 1.18782 1.23232 1.23948 1.24264 1.26257 1.27661 1.29352 1.29830 1.30387 1.30812 1.32030 1.32999 1.33848 1.35340 1.36401 1.36855 1.37739 1.38467 1.38770 1.40505 1.40938 1.42608 1.43091 1.43920 1.44649 1.45822 1.46009 1.46769 1.47758 1.49983 1.51001 1.51542 1.52581 1.54275 1.55812 1.58022 1.59203 1.59491 1.60476 1.61668 1.65281 1.67615 1.70269 1.70634 1.73384 1.75393 1.76580 1.77802 1.78897 1.80053 1.83614 1.90441 1.96571 1.98282 2.00165 2.00490 2.03129 2.03855 2.04318 2.08983 2.10986 2.15633 2.18525 2.22834 2.24058 2.24854 2.27229 2.28633 2.29905 2.32391 2.35999 2.37906 2.39739 2.41006 2.43626 2.44988 2.48614 2.50781 2.54702 2.58194 2.63334 2.65967 2.67194 2.69241 2.70446 2.72536 2.73880 2.79676 2.83115 2.86276 2.90495 3.05051 3.05359 3.08941 3.09788 3.10111 3.11121 3.11885 3.12529 3.14375 3.15263 3.16201 3.17705 3.19885 3.21017 3.21770 3.25504 3.27695 3.28443 3.29113 3.30117 3.30672 3.32289 3.35032 3.43682 3.62803 3.65679 3.67097 3.69621 3.70726 3.71700 3.75269 3.77896 3.79438 3.80030 3.80836 3.81840 3.83946 3.84145 3.87209 3.88205 3.88463 3.88957 3.89776 3.90495 3.90956 3.92650 3.95813 3.97201 3.98817 4.08452 4.25308 4.26800 4.39137 4.64974 4.66186 4.94436 4.96983 4.98364 4.98609 5.00328 5.02117 5.04241 5.06869 5.33945 5.35304 5.36911 5.37805 5.40254 5.42869 5.47239 5.49763 5.60823 5.62973 5.63513 5.63998 5.65853 5.66740 5.68537 5.77047 6.31977 6.32509 6.36837 6.40123 6.42811 6.44534 6.47589 6.64041 6.67402 14.55578 49.85787 49.86467 49.88459 49.89382 49.90748 49.91082 49.93637 49.95527 66.83456 66.84752 66.84798 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.975253 -0.366461 -0.367389 -0.413653 -0.952694 0.556885 0.565898 0.342381 0.285318 -0.659548 0.284817 -0.753449 0.428141 0.390479 0.313019 -0.593568 0.284252 -0.591611 0.327619 -0.815653 0.435560 0.389837 -0.783782 0.416826 0.326476 -0.619172 0.301298 0.292920 -0.00000 1.54375403e+00 9.14106823e-01 1.79538803e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9238 2.3234 0.4563 4.5829 -69.4696 -60.6372 -82.5868 -13.5840 0.9072 7.1327 1.4283 10.2606 -11.6889 -13.5840 0.9072 7.1327 24.0576 21.2314 1.5548 8.6349 12.5035 12.2515 -2.2826 12.5992 24.8882 3.8221 -1680.6136 -1017.4395 -617.9584 -248.9551 8.1034 -84.9922 69.6695 -22.6209 12.6983 -397.5964 -456.7766 -306.0569 60.4763 29.5757 42.0223 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5121879 8.872E-9 1.293E-5 -10.5050594,-0.1510648,10.6561242,3.5607944,3.803527,7.6736142 C01 [X(B1F3H16O8)] 1.0888022 1.2050169 -0.783228 -0.000015099 0.000031388 0.000005662 0.000004131 -0.000002406 -0.000020975 -0.000001100 -0.000001882 -0.000002796 0.000004543 -0.000020151 0.000021824 0.000020142 0.000001325 0.000007024 -0.000005732 0.000008713 0.000003736 -0.000009833 -0.000010149 -0.000010982 0.000010282 -0.000003227 0.000022439 0.000018510 0.000002854 -0.000016478 -0.000010514 0.000019064 0.000010904 0.000007352 -0.000005668 -0.000003865 -0.000008919 0.000000247 0.000025812 0.000021754 -0.000006779 -0.000033687 0.000004326 -0.000004312 -0.000004314 0.000000744 -0.000003989 -0.000012032 -0.000022398 0.000001283 0.000001357 0.000002695 0.000010015 0.000001676 0.000006994 -0.000011224 0.000017173 -0.000014717 0.000005995 -0.000009214 0.000001296 -0.000016471 -0.000035918 0.000010311 0.000000083 0.000018689 -0.000009089 -0.000002224 0.000012515 -0.000011762 0.000021712 0.000017062 -0.000009263 -0.000003613 -0.000009527 0.000000732 -0.000013090 -0.000001858 -0.000015547 0.000000034 -0.000017070 0.000017563 0.000002427 -0.000000009 0.000002599 0.000000043 0.000012854 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5544,-1.052,.6051;-2.0603,-.9989,1.8853;-1.9715,-2.1694,-.1224;-1.8477,.1234,-.1182;-.0343,-1.1552,.7485;.5054,-.9811,-.0984;.3138,-.6434,1.5476;2.5059,1.6355,-1.2003;-1.154,1.8206,-.1726;.6736,.218,2.8085;-.1343,.3096,3.3262;1.5512,2.4844,1.5662;2.1817,2.102,.8996;.9625,1.1168,2.5418;1.9954,3.2343,1.9743;3.0087,1.4,-.3962;3.0597,.4363,-.4272;-.5686,2.5715,-.3662;.0102,2.6752,.4085;1.2501,-.8624,-1.4463;.8373,-1.5993,-1.9458;1.0519,-.0373,-1.9315;1.0247,1.7612,-2.3011;.3579,2.1469,-1.6658;.9151,2.1996,-3.1496;-.3477,-2.9043,-2.2594;-1.0438,-2.8005,-1.588;-.7767,-3.2243,-3.0574; Gaussian 16 GINC-CIBELES2-021 LAMSABHI Optimization 8h2O-BF3/ CONF101 gas EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5544,-1.052,.6051;-2.0603,-.9989,1.8853;-1.9715,-2.1694,-.1224;-1.8477,.1234,-.1182;-.0343,-1.1552,.7485;.5054,-.9811,-.0984;.3138,-.6434,1.5476;2.5059,1.6355,-1.2003;-1.154,1.8206,-.1726;.6736,.218,2.8085;-.1343,.3096,3.3262;1.5512,2.4844,1.5662;2.1817,2.102,.8996;.9625,1.1168,2.5418;1.9954,3.2343,1.9743;3.0088,1.4,-.3962;3.0597,.4363,-.4272;-.5686,2.5715,-.3662;.0102,2.6752,.4085;1.2501,-.8624,-1.4463;.8373,-1.5993,-1.9458;1.0519,-.0373,-1.9315;1.0247,1.7612,-2.3011;.3579,2.1469,-1.6658;.9151,2.1996,-3.1496;-.3477,-2.9043,-2.2594;-1.0438,-2.8005,-1.588;-.7767,-3.2243,-3.0574; Optimization 8h2O-BF3/ CONF101 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF101/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 5 5 6 7 8 8 9 10 10 12 12 12 13 16 18 18 20 20 21 22 23 23 26 26 2 3 4 5 9 6 7 20 10 16 23 18 11 14 13 14 15 16 17 19 24 21 22 26 23 24 25 27 28 1.3776 1.3971 1.4109 1.5303 1.8342 1.0192 1.0108 1.5445 1.5688 0.9772 1.8497 0.9716 0.9639 0.981 0.994 1.7801 0.9624 1.6899 0.9655 0.9726 1.6516 0.9813 0.9776 1.7904 1.8362 0.9986 0.9614 0.9727 0.9608 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A36 A37 2 2 2 3 3 4 1 1 1 6 16 4 7 7 11 13 13 14 8 8 13 9 9 19 6 6 21 20 8 8 8 22 22 24 21 21 27 1 1 1 1 1 1 4 5 5 5 8 9 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 21 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 9 6 7 7 23 18 11 14 14 14 15 15 13 17 17 19 24 24 21 22 22 26 22 24 25 24 25 25 27 28 28 113.8959 111.5852 106.2815 109.7136 106.9463 108.1003 135.024 115.8886 112.4632 112.8348 156.6568 161.5958 106.9569 110.6139 107.8057 106.3651 106.94 121.2548 106.202 103.9569 117.7153 106.3968 107.2211 108.6824 100.5839 113.5941 107.2126 156.1982 78.5691 100.5122 130.3564 105.0838 128.7552 108.0099 105.9635 133.1366 106.812 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 12 10 20 18 5 5 12 10 20 18 6 7 13 14 22 24 6 7 13 14 22 24 20 10 16 12 23 23 20 10 16 12 23 23 9 2 3 4 2 3 9 2 3 4 2 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 183.2221 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.5935 172.1129 168.6601 174.9371 173.8074 185.685 183.116 173.6328 194.3684 157.3136 191.6697 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 2 3 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 23 23 16 16 16 4 4 7 7 11 11 14 14 15 15 9 9 9 19 19 19 6 22 6 6 6 21 21 21 20 20 21 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 8 8 8 8 8 9 9 10 10 10 10 12 12 12 12 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 26 4 4 4 5 5 5 5 5 5 9 10 10 10 10 20 20 20 20 16 16 23 23 23 18 18 12 12 12 12 16 16 16 16 23 23 23 23 23 23 21 21 23 23 23 23 23 23 26 26 27 9 9 9 6 7 6 7 6 7 18 11 14 11 14 21 22 21 22 13 17 22 24 25 19 24 13 15 13 15 8 17 8 17 8 22 25 8 22 25 26 26 8 24 25 8 24 25 27 28 28 78.6383 -154.1683 -37.8817 -165.9341 -34.0637 72.0503 -156.0793 -46.0219 85.8484 76.926 19.5945 -96.1588 151.2114 35.4581 -58.4706 54.7703 167.6299 -79.1291 -54.6788 70.1593 -54.1835 49.2614 174.0352 -96.1117 20.0419 -48.9711 -170.1432 -163.0889 75.739 115.5725 2.1573 -110.3492 136.2356 -107.7595 -28.7169 113.1475 4.5395 83.5821 -134.5535 10.2969 -108.6606 87.2424 -9.7233 -143.1579 -157.9647 105.0696 -28.365 10.0992 142.9651 146.0319 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00039 0.00061 0.00075 0.00103 0.00138 0.00160 0.00248 0.00286 0.00343 0.00414 0.00531 0.00646 0.00734 0.00818 0.00873 0.01110 0.01117 0.01170 0.01285 0.01328 0.01423 0.01452 0.01521 0.01720 0.01768 0.01803 0.01953 0.02055 0.02184 0.02287 0.02448 0.02554 0.02736 0.02873 0.02962 0.03055 0.03348 0.03652 0.03828 0.04784 0.05226 0.05441 0.05714 0.06002 0.06590 0.06838 0.07468 0.07961 0.08568 0.09663 0.09891 0.10635 0.11720 0.12250 0.16316 0.19550 0.24694 0.27299 0.30142 0.31626 0.39034 0.40579 0.41468 0.42562 0.45974 0.46513 0.47136 0.48503 0.48714 0.49003 0.49582 0.52716 0.53327 0.53932 0.54259 0.54470 0.59221 Angle between quadratic step and forces= 73.36 degrees. 1 2 3 0.00118201 0.00000115 0.00000000 0.00000080 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.60326 2.64011 2.66629 2.89182 3.46622 1.92609 1.91017 2.91867 2.96468 1.84665 3.49538 1.83615 1.82149 1.85375 1.87841 3.36389 1.81871 3.19351 1.82461 1.83793 3.12103 1.85434 1.84733 3.38340 3.46996 1.88701 1.81678 1.83809 1.81568 1.98786 1.94753 1.85496 1.91486 1.86657 1.88671 2.35661 2.02264 1.96285 1.96934 2.73418 2.82038 1.86675 1.93058 1.88156 1.85642 1.86646 2.11630 1.85357 1.81439 2.05452 1.85697 1.87136 1.89687 1.75552 1.98259 1.87121 2.72617 1.37129 1.75427 2.27515 1.83406 2.24720 1.88513 1.84941 2.32367 1.86422 3.19783 3.02978 3.00394 2.94367 3.05323 3.03351 3.24081 3.19598 3.03046 3.39237 2.74564 3.34527 1.37250 -2.69074 -0.66116 -2.89610 -0.59452 1.25752 -2.72410 -0.80323 1.49834 1.34261 0.34199 -1.67829 2.63914 0.61886 -1.02050 0.95592 2.92569 -1.38106 -0.95433 1.22451 -0.94568 0.85977 3.03749 -1.67747 0.34980 -0.85471 -2.96956 -2.84644 1.32189 2.01712 0.03765 -1.92596 2.37776 -1.88076 -0.50120 1.97480 0.07923 1.45878 -2.34840 0.17971 -1.89648 1.52267 -0.16970 -2.49858 -2.75700 1.83381 -0.49506 0.17626 2.49521 2.54874 -0.00002 0.00000 -0.00003 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00005 -0.00010 0.00016 -0.00054 -0.00007 -0.00008 0.00054 0.00034 -0.00006 0.00028 -0.00003 -0.00004 0.00002 0.00015 -0.00054 -0.00002 -0.00136 -0.00000 -0.00004 -0.00024 -0.00005 0.00001 -0.00015 0.00008 -0.00001 -0.00001 -0.00003 -0.00003 0.00003 0.00000 0.00006 0.00003 -0.00013 -0.00001 0.00112 -0.00018 -0.00013 -0.00010 -0.00026 0.00068 0.00078 0.00034 0.00013 0.00022 -0.00008 0.00038 -0.00008 -0.00000 0.00012 0.00001 -0.00072 0.00024 0.00040 -0.00087 -0.00004 -0.00003 -0.00022 0.00028 0.00066 0.00072 -0.00133 0.00014 -0.00072 0.00171 0.00009 -0.00016 0.00042 0.00031 0.00011 0.00101 -0.00015 -0.00002 0.00018 0.00033 -0.00026 -0.00007 0.00052 0.00219 0.00226 0.00212 -0.00162 -0.00207 -0.00161 -0.00207 -0.00158 -0.00204 -0.00044 0.00039 -0.00040 -0.00010 -0.00089 -0.00060 -0.00074 -0.00000 -0.00014 -0.00053 -0.00044 0.00033 0.00100 0.00208 -0.00071 -0.00077 0.00111 0.00075 -0.00012 -0.00049 -0.00046 -0.00055 -0.00004 -0.00013 0.00023 0.00002 -0.00096 -0.00005 -0.00026 -0.00124 0.00256 0.00337 0.00066 0.00071 0.00074 0.00091 0.00095 0.00099 -0.00235 -0.00114 0.00182 -0.00018 0.00005 -0.00010 0.00016 -0.00054 -0.00007 -0.00008 0.00054 0.00035 -0.00006 0.00028 -0.00003 -0.00004 0.00002 0.00015 -0.00054 -0.00002 -0.00136 -0.00000 -0.00004 -0.00024 -0.00005 0.00001 -0.00015 0.00008 -0.00001 -0.00001 -0.00003 -0.00003 0.00003 0.00000 0.00006 0.00003 -0.00013 -0.00001 0.00112 -0.00018 -0.00013 -0.00010 -0.00026 0.00068 0.00078 0.00034 0.00013 0.00022 -0.00008 0.00038 -0.00008 -0.00000 0.00012 0.00001 -0.00072 0.00024 0.00040 -0.00087 -0.00004 -0.00003 -0.00022 0.00028 0.00066 0.00072 -0.00133 0.00014 -0.00072 0.00171 0.00009 -0.00016 0.00042 0.00031 0.00011 0.00101 -0.00015 -0.00002 0.00018 0.00033 -0.00026 -0.00007 0.00052 0.00219 0.00226 0.00212 -0.00162 -0.00207 -0.00161 -0.00207 -0.00158 -0.00204 -0.00044 0.00039 -0.00040 -0.00010 -0.00089 -0.00060 -0.00074 -0.00000 -0.00014 -0.00053 -0.00044 0.00033 0.00100 0.00208 -0.00071 -0.00077 0.00111 0.00075 -0.00012 -0.00049 -0.00046 -0.00055 -0.00004 -0.00013 0.00023 0.00002 -0.00096 -0.00005 -0.00026 -0.00124 0.00256 0.00337 0.00066 0.00071 0.00074 0.00091 0.00095 0.00099 -0.00235 -0.00114 0.00182 2.60308 2.64016 2.66620 2.89198 3.46568 1.92602 1.91009 2.91921 2.96502 1.84659 3.49565 1.83612 1.82145 1.85377 1.87856 3.36335 1.81869 3.19215 1.82460 1.83790 3.12079 1.85429 1.84734 3.38325 3.47004 1.88699 1.81677 1.83806 1.81565 1.98788 1.94753 1.85502 1.91490 1.86644 1.88670 2.35773 2.02245 1.96272 1.96924 2.73391 2.82106 1.86753 1.93092 1.88169 1.85664 1.86637 2.11668 1.85349 1.81438 2.05464 1.85699 1.87064 1.89710 1.75592 1.98172 1.87117 2.72614 1.37107 1.75455 2.27581 1.83478 2.24587 1.88527 1.84870 2.32538 1.86431 3.19767 3.03020 3.00425 2.94378 3.05424 3.03336 3.24079 3.19616 3.03079 3.39211 2.74557 3.34579 1.37469 -2.68849 -0.65904 -2.89771 -0.59660 1.25590 -2.72617 -0.80482 1.49630 1.34217 0.34237 -1.67869 2.63904 0.61798 -1.02110 0.95518 2.92569 -1.38121 -0.95486 1.22407 -0.94535 0.86077 3.03957 -1.67817 0.34902 -0.85359 -2.96881 -2.84656 1.32141 2.01666 0.03711 -1.92600 2.37763 -1.88053 -0.50118 1.97383 0.07918 1.45853 -2.34964 0.18228 -1.89312 1.52333 -0.16899 -2.49783 -2.75610 1.83477 -0.49407 0.17392 2.49408 2.55056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.004046 0.001182 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.221755e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 940.5301333820 28 28 28 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) -0.0296061712 0.000000 1.377584 0.000000 1.397088 2.325686 0.000000 1.410942 2.306209 2.296185 0.000000 1.530283 2.328420 2.353707 2.382044 0.000000 2.177765 3.243228 2.747354 2.599489 1.019245 0.000000 2.132038 2.424279 3.215685 2.834637 1.010819 1.691232 0.000000 5.193043 6.108284 5.973811 4.734009 4.247125 3.473103 4.189231 0.000000 3.002788 3.606302 4.073191 1.834243 3.310148 3.257076 3.344403 3.805982 0.000000 3.381110 3.131725 4.613757 3.864101 2.574966 3.149022 1.568840 4.630001 3.846451 0.000000 3.357879 2.738301 4.627542 3.851544 2.966531 3.715280 2.066981 5.405344 3.945184 0.963889 0.000000 4.803561 5.027728 6.076068 4.468058 4.053220 3.984204 3.363685 3.047204 3.283625 2.729428 3.266195 0.000000 4.898229 5.346199 6.044726 4.602885 3.942402 3.648467 3.383201 2.175400 3.515100 3.076926 3.803248 0.994012 0.000000 3.845618 3.747571 5.148306 3.994873 3.061216 3.403007 2.123015 4.080976 3.513207 0.980962 1.571509 1.780096 2.270221 0.000000 5.731300 5.863141 7.023713 5.368915 4.988930 4.928031 4.248062 3.590964 4.065302 3.397143 3.862195 0.962418 1.572192 2.423376 0.000000 5.276071 6.054371 6.133422 5.029097 4.135134 3.467694 3.900840 0.977204 4.189944 4.137625 4.992372 2.674165 1.689933 3.591532 3.163977 0.000000 4.956840 5.798468 5.674135 4.927027 3.672591 2.939626 3.550443 1.530470 4.442574 4.026294 4.930099 3.231686 2.303449 3.698162 3.837816 0.965540 0.000000 3.878789 4.476818 4.950171 2.773214 3.926337 3.721068 3.844119 3.320346 0.971649 4.142525 4.351841 2.869707 3.063823 3.593978 3.534315 3.764449 4.210420 0.000000 4.047075 4.468444 5.261159 3.200142 3.845698 3.724356 3.521811 3.146078 1.556783 3.498252 3.758977 1.936816 2.298949 2.808270 2.589455 3.356337 3.874349 0.972592 0.000000 3.479841 4.698646 3.720211 3.511714 2.559799 1.544493 3.144575 2.806607 3.821107 4.427542 5.105613 4.512955 3.893449 4.461470 5.388796 3.051906 2.449435 4.033203 4.182440 0.000000 3.539274 4.840852 3.396940 3.676530 2.866367 1.976132 3.659483 3.715349 4.336491 5.092419 5.690520 5.433224 4.858322 5.246986 6.330240 4.014020 3.374723 4.676293 4.949589 0.981273 0.000000 3.775820 5.017855 4.118288 3.423690 3.100331 2.133012 3.607882 2.333831 3.378112 4.761942 5.401042 4.340713 3.723990 4.620622 5.181576 2.872658 2.553087 3.447082 3.730757 0.977566 1.576786 0.000000 4.797037 5.887372 5.401291 3.962074 4.350453 3.555477 4.593483 1.849674 3.046477 5.349044 5.925935 3.969350 3.420389 4.885926 4.625061 2.774048 3.067174 2.634270 3.034238 2.768541 3.384417 1.836225 0.000000 4.364272 5.324852 5.141913 3.369597 4.109323 3.501873 4.256095 2.256629 2.149889 4.882600 5.342119 3.461735 3.147984 4.373848 4.136952 3.032679 3.429327 1.651579 2.168576 3.146551 3.787182 2.307197 0.998561 0.000000 5.547020 6.665891 6.048608 4.597108 5.229850 4.426590 5.523476 2.578487 3.645255 6.283645 6.827141 4.767006 4.243815 5.793684 5.337813 3.550215 3.888416 3.176085 3.702079 3.519916 3.985885 2.550725 0.961399 1.585890 0.000000 3.618283 4.872555 2.782692 4.000164 3.493563 3.016016 4.476915 5.465734 5.227705 6.039494 6.447776 6.875927 6.437392 6.398167 7.816414 5.767529 5.111445 5.798054 6.194885 2.717243 1.790418 3.207226 4.863322 5.134691 5.332657 0.000000 2.850869 4.042621 1.845757 3.369822 3.030766 2.815922 4.040882 5.694644 4.834233 5.602722 5.886417 6.679297 6.373921 6.035341 7.638436 5.957208 5.353822 5.529686 5.922898 3.006419 2.260443 3.485082 5.059302 5.142778 5.592647 0.972676 0.000000 4.328590 5.570408 3.339771 4.581740 4.395086 3.928240 5.390378 6.151539 5.823609 6.954213 7.324691 7.706149 7.264907 7.295168 8.643791 6.541838 5.919081 6.393505 6.887336 3.504559 2.545818 3.842979 5.354621 5.663359 5.682399 0.960817 1.552378 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7614,-.9237,.3148;-1.9115,-2.2926,.278;-2.9638,-.2196,.2124;-1.0637,-.5088,1.4688;-.9209,-.5512,-.9085;-.5323,.391,-.9113;-.2359,-1.2587,-1.1364;2.6537,1.698,-.4602;.6982,-.4742,1.9776;.7744,-2.444,-1.3254;.4083,-3.2028,-.8571;2.997,-1.3194,-.2096;3.0125,-.4375,-.6679;1.6399,-2.2285,-.917;3.8953,-1.6639,-.2338;2.8369,1.1419,-1.2426;2.0974,1.3242,-1.8361;1.6299,-.2103,2.0568;2.1261,-.7623,1.4283;-.1084,1.8761,-.9252;-.9854,2.3143,-.885;.388,2.1488,-.1284;1.7717,2.2305,1.0759;1.7344,1.3656,1.5737;1.9818,2.9266,1.7049;-2.7612,2.4093,-.677;-3.0374,1.5412,-.3361;-3.3418,3.0623,-.2775; 0.6413392 0.4540034 0.3547553 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= 360 RedAO= T EigKep= 1.57D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.512187856422 -936.512187856 1 9.336408490279e+02 -4.102023378784e+03 1.291369814689e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.01% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 4.12D+01 9.52D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.80D+00 2.21D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.58D-02 1.80D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.12D-04 1.18D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.57D-07 4.24D-05. 56 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.44D-10 1.33D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.19D-13 2.85D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 9.69D-17 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 484 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.259 -2.639 89.854 0.379 1.022 74.585 100.301 -2.238 105.036 0.816 1.325 91.814 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6546.800S Fri May 5 11:31:06 2023 -24.64870 -24.64862 -24.64069 -19.17489 -19.16307 -19.15654 -19.15359 -19.14852 -19.14428 -19.14385 -19.13547 -6.86932 -1.20535 -1.16311 -1.16021 -1.07658 -1.05730 -1.04914 -1.04033 -1.03660 -1.03344 -1.02514 -1.01946 -0.60458 -0.59477 -0.58162 -0.57611 -0.56997 -0.56441 -0.55631 -0.55361 -0.55252 -0.52537 -0.50824 -0.49904 -0.46424 -0.44808 -0.44545 -0.43112 -0.42054 -0.41963 -0.41580 -0.40915 -0.40032 -0.39916 -0.38863 -0.38321 -0.37199 -0.37033 -0.36142 -0.35387 -0.35042 -0.34791 -0.34496 -0.33522 -0.33353 -0.02144 0.00291 0.01583 0.02653 0.03597 0.05510 0.05892 0.07651 0.08263 0.08377 0.10359 0.10387 0.11556 0.12331 0.12469 0.13251 0.13711 0.14539 0.14730 0.15963 0.16198 0.17225 0.17667 0.17967 0.18965 0.19250 0.19346 0.20232 0.20759 0.21119 0.21973 0.22252 0.22633 0.23724 0.24142 0.24274 0.24467 0.25224 0.25515 0.26590 0.27134 0.27937 0.28095 0.28246 0.28804 0.29595 0.30314 0.30420 0.31022 0.31554 0.32380 0.34120 0.34639 0.35402 0.35440 0.36805 0.37994 0.38852 0.39516 0.40275 0.41992 0.42695 0.44539 0.45040 0.46569 0.48182 0.49351 0.50161 0.50564 0.52125 0.53178 0.54338 0.54578 0.55035 0.55594 0.56615 0.57106 0.58480 0.58908 0.60437 0.61715 0.62425 0.63680 0.64850 0.66315 0.68227 0.70068 0.77820 0.91008 0.92013 0.93024 0.94598 0.95559 0.96371 0.97446 0.98161 0.99335 0.99830 1.00183 1.01428 1.02340 1.02549 1.03702 1.04112 1.05074 1.06168 1.06368 1.07485 1.08317 1.09028 1.10899 1.13158 1.13380 1.18782 1.23232 1.23948 1.24264 1.26257 1.27661 1.29352 1.29830 1.30387 1.30812 1.32030 1.32999 1.33848 1.35340 1.36401 1.36855 1.37739 1.38467 1.38770 1.40505 1.40938 1.42608 1.43091 1.43920 1.44649 1.45822 1.46009 1.46769 1.47758 1.49983 1.51001 1.51542 1.52581 1.54275 1.55812 1.58022 1.59203 1.59491 1.60476 1.61668 1.65281 1.67615 1.70269 1.70634 1.73384 1.75393 1.76580 1.77802 1.78897 1.80053 1.83614 1.90441 1.96571 1.98282 2.00165 2.00490 2.03129 2.03855 2.04318 2.08983 2.10986 2.15633 2.18525 2.22834 2.24058 2.24854 2.27229 2.28633 2.29905 2.32391 2.35999 2.37906 2.39739 2.41006 2.43626 2.44988 2.48614 2.50781 2.54702 2.58194 2.63334 2.65967 2.67194 2.69241 2.70446 2.72536 2.73880 2.79676 2.83115 2.86276 2.90495 3.05051 3.05359 3.08941 3.09788 3.10111 3.11121 3.11885 3.12529 3.14375 3.15263 3.16201 3.17705 3.19885 3.21017 3.21770 3.25504 3.27695 3.28443 3.29113 3.30117 3.30672 3.32289 3.35032 3.43682 3.62803 3.65679 3.67097 3.69621 3.70726 3.71700 3.75269 3.77896 3.79438 3.80030 3.80836 3.81840 3.83946 3.84145 3.87209 3.88205 3.88463 3.88957 3.89776 3.90495 3.90956 3.92650 3.95813 3.97201 3.98817 4.08452 4.25308 4.26800 4.39137 4.64974 4.66186 4.94436 4.96983 4.98364 4.98609 5.00328 5.02117 5.04241 5.06869 5.33945 5.35304 5.36911 5.37805 5.40254 5.42869 5.47239 5.49763 5.60823 5.62973 5.63513 5.63998 5.65853 5.66740 5.68537 5.77047 6.31977 6.32509 6.36837 6.40123 6.42811 6.44534 6.47589 6.64041 6.67402 14.55578 49.85787 49.86467 49.88459 49.89382 49.90748 49.91082 49.93637 49.95527 66.83456 66.84752 66.84798 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.975254 -0.366461 -0.367389 -0.413653 -0.952694 0.556885 0.565898 0.342381 0.285318 -0.659548 0.284817 -0.753449 0.428141 0.390480 0.313019 -0.593569 0.284253 -0.591611 0.327619 -0.815653 0.435561 0.389837 -0.783781 0.416826 0.326476 -0.619172 0.301298 0.292920 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.975254 -0.366461 -0.367389 -0.413653 0.170089 0.015749 -0.012290 0.033065 0.021326 0.009744 -0.040480 -0.024954 -0.00000 1.54375404e+00 9.14107112e-01 1.79538991e-01 8.82586324e+01 -2.63925615e+00 8.98535979e+01 3.78997492e-01 1.02219100e+00 7.45854571e+01 -4.0363 -3.1387 -2.2278 -0.0008 -0.0007 0.0010 22.7456 36.6328 48.1700 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.7435 36.6299 48.1699 53.5148 59.3369 63.9553 71.9144 85.5611 99.4328 103.0874 142.2118 161.7224 168.9895 174.3801 186.1807 215.2051 228.7796 257.9241 259.1461 274.4801 289.1791 307.2125 319.8577 344.5279 349.0746 376.0055 377.1472 400.1281 406.4330 466.0319 483.3808 491.5231 495.4180 509.0613 520.0705 543.7428 548.0955 560.0543 608.9670 630.9797 719.2227 725.5380 734.4478 758.0911 816.4273 849.9937 912.7449 990.4703 1006.4129 1064.4322 1092.2859 1093.1425 1169.2362 1329.2943 1636.9304 1639.1121 1643.2671 1655.5100 1669.0052 1676.9807 1704.2317 1755.0225 2774.2767 2955.1505 3158.2719 3259.7838 3507.1328 3508.8311 3561.1031 3608.8986 3657.2740 3679.6056 3726.1206 3829.2233 3854.4527 3873.0572 3886.1031 3900.7634 5.9677 9.0542 5.6378 7.4134 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EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5544,-1.052,.6051;-2.0603,-.9989,1.8853;-1.9715,-2.1694,-.1224;-1.8477,.1234,-.1182;-.0343,-1.1552,.7485;.5054,-.9811,-.0984;.3138,-.6434,1.5476;2.5059,1.6355,-1.2003;-1.154,1.8206,-.1726;.6736,.218,2.8085;-.1343,.3096,3.3262;1.5512,2.4844,1.5662;2.1817,2.102,.8996;.9625,1.1168,2.5418;1.9954,3.2343,1.9743;3.0088,1.4,-.3962;3.0597,.4363,-.4272;-.5686,2.5715,-.3662;.0102,2.6752,.4085;1.2501,-.8624,-1.4463;.8373,-1.5993,-1.9458;1.0519,-.0373,-1.9315;1.0247,1.7612,-2.3011;.3579,2.1469,-1.6658;.9151,2.1996,-3.1496;-.3477,-2.9043,-2.2594;-1.0438,-2.8005,-1.588;-.7767,-3.2243,-3.0574; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #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 8h2O-BF3/ CONF101 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 940.5301333820 28 28 28 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) -0.0296061712 0.000000 1.377584 0.000000 1.397088 2.325686 0.000000 1.410942 2.306209 2.296185 0.000000 1.530283 2.328420 2.353707 2.382044 0.000000 2.177765 3.243228 2.747354 2.599489 1.019245 0.000000 2.132038 2.424279 3.215685 2.834637 1.010819 1.691232 0.000000 5.193043 6.108284 5.973811 4.734009 4.247125 3.473103 4.189231 0.000000 3.002788 3.606302 4.073191 1.834243 3.310148 3.257076 3.344403 3.805982 0.000000 3.381110 3.131725 4.613757 3.864101 2.574966 3.149022 1.568840 4.630001 3.846451 0.000000 3.357879 2.738301 4.627542 3.851544 2.966531 3.715280 2.066981 5.405344 3.945184 0.963889 0.000000 4.803561 5.027728 6.076068 4.468058 4.053220 3.984204 3.363685 3.047204 3.283625 2.729428 3.266195 0.000000 4.898229 5.346199 6.044726 4.602885 3.942402 3.648467 3.383201 2.175400 3.515100 3.076926 3.803248 0.994012 0.000000 3.845618 3.747571 5.148306 3.994873 3.061216 3.403007 2.123015 4.080976 3.513207 0.980962 1.571509 1.780096 2.270221 0.000000 5.731300 5.863141 7.023713 5.368915 4.988930 4.928031 4.248062 3.590964 4.065302 3.397143 3.862195 0.962418 1.572192 2.423376 0.000000 5.276071 6.054371 6.133422 5.029097 4.135134 3.467694 3.900840 0.977204 4.189944 4.137625 4.992372 2.674165 1.689933 3.591532 3.163977 0.000000 4.956840 5.798468 5.674135 4.927027 3.672591 2.939626 3.550443 1.530470 4.442574 4.026294 4.930099 3.231686 2.303449 3.698162 3.837816 0.965540 0.000000 3.878789 4.476818 4.950171 2.773214 3.926337 3.721068 3.844119 3.320346 0.971649 4.142525 4.351841 2.869707 3.063823 3.593978 3.534315 3.764449 4.210420 0.000000 4.047075 4.468444 5.261159 3.200142 3.845698 3.724356 3.521811 3.146078 1.556783 3.498252 3.758977 1.936816 2.298949 2.808270 2.589455 3.356337 3.874349 0.972592 0.000000 3.479841 4.698646 3.720211 3.511714 2.559799 1.544493 3.144575 2.806607 3.821107 4.427542 5.105613 4.512955 3.893449 4.461470 5.388796 3.051906 2.449435 4.033203 4.182440 0.000000 3.539274 4.840852 3.396940 3.676530 2.866367 1.976132 3.659483 3.715349 4.336491 5.092419 5.690520 5.433224 4.858322 5.246986 6.330240 4.014020 3.374723 4.676293 4.949589 0.981273 0.000000 3.775820 5.017855 4.118288 3.423690 3.100331 2.133012 3.607882 2.333831 3.378112 4.761942 5.401042 4.340713 3.723990 4.620622 5.181576 2.872658 2.553087 3.447082 3.730757 0.977566 1.576786 0.000000 4.797037 5.887372 5.401291 3.962074 4.350453 3.555477 4.593483 1.849674 3.046477 5.349044 5.925935 3.969350 3.420389 4.885926 4.625061 2.774048 3.067174 2.634270 3.034238 2.768541 3.384417 1.836225 0.000000 4.364272 5.324852 5.141913 3.369597 4.109323 3.501873 4.256095 2.256629 2.149889 4.882600 5.342119 3.461735 3.147984 4.373848 4.136952 3.032679 3.429327 1.651579 2.168576 3.146551 3.787182 2.307197 0.998561 0.000000 5.547020 6.665891 6.048608 4.597108 5.229850 4.426590 5.523476 2.578487 3.645255 6.283645 6.827141 4.767006 4.243815 5.793684 5.337813 3.550215 3.888416 3.176085 3.702079 3.519916 3.985885 2.550725 0.961399 1.585890 0.000000 3.618283 4.872555 2.782692 4.000164 3.493563 3.016016 4.476915 5.465734 5.227705 6.039494 6.447776 6.875927 6.437392 6.398167 7.816414 5.767529 5.111445 5.798054 6.194885 2.717243 1.790418 3.207226 4.863322 5.134691 5.332657 0.000000 2.850869 4.042621 1.845757 3.369822 3.030766 2.815922 4.040882 5.694644 4.834233 5.602722 5.886417 6.679297 6.373921 6.035341 7.638436 5.957208 5.353822 5.529686 5.922898 3.006419 2.260443 3.485082 5.059302 5.142778 5.592647 0.972676 0.000000 4.328590 5.570408 3.339771 4.581740 4.395086 3.928240 5.390378 6.151539 5.823609 6.954213 7.324691 7.706149 7.264907 7.295168 8.643791 6.541838 5.919081 6.393505 6.887336 3.504559 2.545818 3.842979 5.354621 5.663359 5.682399 0.960817 1.552378 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7614,-.9237,.3148;-1.9115,-2.2926,.278;-2.9638,-.2196,.2124;-1.0637,-.5088,1.4688;-.9209,-.5512,-.9085;-.5323,.391,-.9113;-.2359,-1.2587,-1.1364;2.6537,1.698,-.4602;.6982,-.4742,1.9776;.7744,-2.444,-1.3254;.4083,-3.2028,-.8571;2.997,-1.3194,-.2096;3.0125,-.4375,-.6679;1.6399,-2.2285,-.917;3.8953,-1.6639,-.2338;2.8369,1.1419,-1.2426;2.0974,1.3242,-1.8361;1.6299,-.2103,2.0568;2.1261,-.7623,1.4283;-.1084,1.8761,-.9252;-.9854,2.3143,-.885;.388,2.1488,-.1284;1.7717,2.2305,1.0759;1.7344,1.3656,1.5737;1.9818,2.9266,1.7049;-2.7612,2.4093,-.677;-3.0374,1.5412,-.3361;-3.3418,3.0623,-.2775; 0.6413392 0.4540034 0.3547553 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= 360 RedAO= T EigKep= 1.57D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.512187856429 -936.512187856 1 9.336408355594e+02 -4.102023374315e+03 1.291369823689e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT67.900S Fri May 5 11:31:15 2023 -24.64870 -24.64862 -24.64069 -19.17489 -19.16307 -19.15654 -19.15360 -19.14851 -19.14428 -19.14385 -19.13547 -6.86932 -1.20535 -1.16311 -1.16021 -1.07658 -1.05730 -1.04914 -1.04033 -1.03660 -1.03344 -1.02514 -1.01946 -0.60458 -0.59477 -0.58162 -0.57611 -0.56997 -0.56441 -0.55631 -0.55361 -0.55252 -0.52537 -0.50824 -0.49904 -0.46424 -0.44808 -0.44545 -0.43112 -0.42054 -0.41963 -0.41580 -0.40915 -0.40032 -0.39916 -0.38862 -0.38321 -0.37199 -0.37033 -0.36142 -0.35387 -0.35042 -0.34791 -0.34496 -0.33522 -0.33353 -0.02144 0.00291 0.01583 0.02653 0.03597 0.05510 0.05892 0.07651 0.08263 0.08377 0.10359 0.10387 0.11556 0.12331 0.12469 0.13251 0.13711 0.14539 0.14730 0.15963 0.16198 0.17225 0.17667 0.17967 0.18965 0.19250 0.19346 0.20232 0.20759 0.21119 0.21973 0.22252 0.22633 0.23724 0.24142 0.24274 0.24467 0.25224 0.25515 0.26590 0.27134 0.27937 0.28095 0.28246 0.28804 0.29595 0.30314 0.30420 0.31022 0.31554 0.32380 0.34120 0.34639 0.35402 0.35440 0.36805 0.37994 0.38852 0.39516 0.40275 0.41992 0.42695 0.44539 0.45040 0.46569 0.48182 0.49351 0.50161 0.50564 0.52125 0.53178 0.54338 0.54578 0.55035 0.55594 0.56615 0.57106 0.58480 0.58908 0.60437 0.61715 0.62425 0.63680 0.64850 0.66315 0.68227 0.70068 0.77820 0.91008 0.92013 0.93024 0.94598 0.95559 0.96371 0.97446 0.98161 0.99335 0.99830 1.00183 1.01428 1.02340 1.02549 1.03702 1.04112 1.05074 1.06168 1.06368 1.07485 1.08317 1.09028 1.10899 1.13158 1.13380 1.18782 1.23232 1.23948 1.24264 1.26257 1.27661 1.29352 1.29830 1.30387 1.30812 1.32030 1.32999 1.33848 1.35340 1.36401 1.36855 1.37739 1.38467 1.38770 1.40505 1.40938 1.42608 1.43091 1.43920 1.44649 1.45822 1.46009 1.46769 1.47758 1.49983 1.51001 1.51542 1.52581 1.54275 1.55812 1.58022 1.59203 1.59491 1.60476 1.61668 1.65281 1.67615 1.70269 1.70634 1.73384 1.75393 1.76580 1.77802 1.78897 1.80053 1.83614 1.90441 1.96571 1.98282 2.00165 2.00490 2.03129 2.03855 2.04318 2.08983 2.10986 2.15633 2.18525 2.22834 2.24058 2.24854 2.27229 2.28633 2.29905 2.32391 2.35999 2.37906 2.39739 2.41006 2.43626 2.44988 2.48614 2.50781 2.54702 2.58194 2.63334 2.65967 2.67194 2.69241 2.70446 2.72536 2.73880 2.79676 2.83115 2.86276 2.90495 3.05051 3.05359 3.08941 3.09788 3.10111 3.11121 3.11885 3.12529 3.14375 3.15263 3.16201 3.17705 3.19885 3.21017 3.21770 3.25504 3.27695 3.28443 3.29113 3.30117 3.30672 3.32289 3.35032 3.43682 3.62803 3.65679 3.67097 3.69621 3.70726 3.71700 3.75269 3.77896 3.79438 3.80030 3.80836 3.81840 3.83946 3.84145 3.87209 3.88205 3.88463 3.88957 3.89776 3.90495 3.90956 3.92650 3.95813 3.97201 3.98817 4.08452 4.25308 4.26800 4.39137 4.64974 4.66186 4.94436 4.96983 4.98364 4.98609 5.00328 5.02117 5.04241 5.06869 5.33945 5.35304 5.36911 5.37805 5.40254 5.42869 5.47239 5.49763 5.60823 5.62973 5.63513 5.63998 5.65853 5.66740 5.68537 5.77047 6.31977 6.32509 6.36837 6.40123 6.42811 6.44534 6.47589 6.64041 6.67402 14.55578 49.85787 49.86467 49.88459 49.89382 49.90748 49.91082 49.93637 49.95527 66.83456 66.84752 66.84798 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.975253 -0.366461 -0.367389 -0.413653 -0.952694 0.556885 0.565898 0.342381 0.285318 -0.659548 0.284817 -0.753449 0.428141 0.390479 0.313019 -0.593568 0.284252 -0.591611 0.327619 -0.815653 0.435560 0.389837 -0.783782 0.416826 0.326476 -0.619172 0.301298 0.292920 -0.00000 3.9238 2.3234 0.4563 4.5829 -69.4696 -60.6372 -82.5868 -13.5840 0.9072 7.1327 1.4283 10.2606 -11.6889 -13.5840 0.9072 7.1327 24.0576 21.2314 1.5548 8.6349 12.5035 12.2515 -2.2825 12.5992 24.8882 3.8221 -1680.6136 -1017.4395 -617.9584 -248.9551 8.1034 -84.9922 69.6695 -22.6209 12.6983 -397.5964 -456.7766 -306.0569 60.4764 29.5757 42.0223 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-021 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF101 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5121879 RMSD=3.050e-09 Dipole=1.0888025,1.2050174,-0.7832279 Quadrupole=-10.5050577,-0.1510651,10.6561228,3.5607944,3.8035275,7.6736131 PG=C01 [X(B1F3H16O8)] 0 -1.5543606111 -1.0520214043 0.6050677932 0 -2.0603487111 -0.9988785986 1.8852589387 0 -1.9715061396 -2.1694448362 -0.1224005934 0 -1.8476695742 0.1233945134 -0.1182060423 0 -0.0343071763 -1.155162242 0.7484782397 0 0.5054269096 -0.9810913238 -0.0984263892 0 0.3138428993 -0.6434115017 1.5476394982 0 2.5058908547 1.6354780119 -1.2003136854 0 -1.1540347276 1.8205563065 -0.1726024967 0 0.6735974059 0.2180405239 2.8084863287 0 -0.1342751032 0.3096324145 3.3262080463 0 1.5511903488 2.4843680016 1.566161938 0 2.1816967905 2.1019876874 0.8995991551 0 0.9624572613 1.1167634673 2.5417599639 0 1.9953839936 3.2342675174 1.9743171338 0 3.0087498848 1.400003254 -0.3961921357 0 3.0596901497 0.4363077408 -0.4272456087 0 -0.5686408113 2.5715186985 -0.3661785095 0 0.0102011185 2.6752194326 0.4084981525 0 1.2501365198 -0.8624432338 -1.446309498 0 0.8373025594 -1.5993168645 -1.945790392 0 1.0519312518 -0.0372713875 -1.9315321047 0 1.0247420824 1.7611761372 -2.3010830755 0 0.3578503134 2.1469460964 -1.6658186606 0 0.915140259 2.1996286352 -3.1496313432 0 -0.3477382253 -2.9042773959 -2.2594016771 0 -1.0438478966 -2.8005127636 -1.5880136675 0 -0.7767425009 -3.2242704566 -3.0573545221 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5544,-1.052,.6051;-2.0603,-.9989,1.8853;-1.9715,-2.1694,-.1224;-1.8477,.1234,-.1182;-.0343,-1.1552,.7485;.5054,-.9811,-.0984;.3138,-.6434,1.5476;2.5059,1.6355,-1.2003;-1.154,1.8206,-.1726;.6736,.218,2.8085;-.1343,.3096,3.3262;1.5512,2.4844,1.5662;2.1817,2.102,.8996;.9625,1.1168,2.5418;1.9954,3.2343,1.9743;3.0088,1.4,-.3962;3.0597,.4363,-.4272;-.5686,2.5715,-.3662;.0102,2.6752,.4085;1.2501,-.8624,-1.4463;.8373,-1.5993,-1.9458;1.0519,-.0373,-1.9315;1.0247,1.7612,-2.3011;.3579,2.1469,-1.6658;.9151,2.1996,-3.1496;-.3477,-2.9043,-2.2594;-1.0438,-2.8005,-1.588;-.7767,-3.2243,-3.0574; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF101 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 940.5301333820 28 28 28 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) -0.0296061712 0.000000 1.377584 0.000000 1.397088 2.325686 0.000000 1.410942 2.306209 2.296185 0.000000 1.530283 2.328420 2.353707 2.382044 0.000000 2.177765 3.243228 2.747354 2.599489 1.019245 0.000000 2.132038 2.424279 3.215685 2.834637 1.010819 1.691232 0.000000 5.193043 6.108284 5.973811 4.734009 4.247125 3.473103 4.189231 0.000000 3.002788 3.606302 4.073191 1.834243 3.310148 3.257076 3.344403 3.805982 0.000000 3.381110 3.131725 4.613757 3.864101 2.574966 3.149022 1.568840 4.630001 3.846451 0.000000 3.357879 2.738301 4.627542 3.851544 2.966531 3.715280 2.066981 5.405344 3.945184 0.963889 0.000000 4.803561 5.027728 6.076068 4.468058 4.053220 3.984204 3.363685 3.047204 3.283625 2.729428 3.266195 0.000000 4.898229 5.346199 6.044726 4.602885 3.942402 3.648467 3.383201 2.175400 3.515100 3.076926 3.803248 0.994012 0.000000 3.845618 3.747571 5.148306 3.994873 3.061216 3.403007 2.123015 4.080976 3.513207 0.980962 1.571509 1.780096 2.270221 0.000000 5.731300 5.863141 7.023713 5.368915 4.988930 4.928031 4.248062 3.590964 4.065302 3.397143 3.862195 0.962418 1.572192 2.423376 0.000000 5.276071 6.054371 6.133422 5.029097 4.135134 3.467694 3.900840 0.977204 4.189944 4.137625 4.992372 2.674165 1.689933 3.591532 3.163977 0.000000 4.956840 5.798468 5.674135 4.927027 3.672591 2.939626 3.550443 1.530470 4.442574 4.026294 4.930099 3.231686 2.303449 3.698162 3.837816 0.965540 0.000000 3.878789 4.476818 4.950171 2.773214 3.926337 3.721068 3.844119 3.320346 0.971649 4.142525 4.351841 2.869707 3.063823 3.593978 3.534315 3.764449 4.210420 0.000000 4.047075 4.468444 5.261159 3.200142 3.845698 3.724356 3.521811 3.146078 1.556783 3.498252 3.758977 1.936816 2.298949 2.808270 2.589455 3.356337 3.874349 0.972592 0.000000 3.479841 4.698646 3.720211 3.511714 2.559799 1.544493 3.144575 2.806607 3.821107 4.427542 5.105613 4.512955 3.893449 4.461470 5.388796 3.051906 2.449435 4.033203 4.182440 0.000000 3.539274 4.840852 3.396940 3.676530 2.866367 1.976132 3.659483 3.715349 4.336491 5.092419 5.690520 5.433224 4.858322 5.246986 6.330240 4.014020 3.374723 4.676293 4.949589 0.981273 0.000000 3.775820 5.017855 4.118288 3.423690 3.100331 2.133012 3.607882 2.333831 3.378112 4.761942 5.401042 4.340713 3.723990 4.620622 5.181576 2.872658 2.553087 3.447082 3.730757 0.977566 1.576786 0.000000 4.797037 5.887372 5.401291 3.962074 4.350453 3.555477 4.593483 1.849674 3.046477 5.349044 5.925935 3.969350 3.420389 4.885926 4.625061 2.774048 3.067174 2.634270 3.034238 2.768541 3.384417 1.836225 0.000000 4.364272 5.324852 5.141913 3.369597 4.109323 3.501873 4.256095 2.256629 2.149889 4.882600 5.342119 3.461735 3.147984 4.373848 4.136952 3.032679 3.429327 1.651579 2.168576 3.146551 3.787182 2.307197 0.998561 0.000000 5.547020 6.665891 6.048608 4.597108 5.229850 4.426590 5.523476 2.578487 3.645255 6.283645 6.827141 4.767006 4.243815 5.793684 5.337813 3.550215 3.888416 3.176085 3.702079 3.519916 3.985885 2.550725 0.961399 1.585890 0.000000 3.618283 4.872555 2.782692 4.000164 3.493563 3.016016 4.476915 5.465734 5.227705 6.039494 6.447776 6.875927 6.437392 6.398167 7.816414 5.767529 5.111445 5.798054 6.194885 2.717243 1.790418 3.207226 4.863322 5.134691 5.332657 0.000000 2.850869 4.042621 1.845757 3.369822 3.030766 2.815922 4.040882 5.694644 4.834233 5.602722 5.886417 6.679297 6.373921 6.035341 7.638436 5.957208 5.353822 5.529686 5.922898 3.006419 2.260443 3.485082 5.059302 5.142778 5.592647 0.972676 0.000000 4.328590 5.570408 3.339771 4.581740 4.395086 3.928240 5.390378 6.151539 5.823609 6.954213 7.324691 7.706149 7.264907 7.295168 8.643791 6.541838 5.919081 6.393505 6.887336 3.504559 2.545818 3.842979 5.354621 5.663359 5.682399 0.960817 1.552378 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7614,-.9237,.3148;-1.9115,-2.2926,.278;-2.9638,-.2196,.2124;-1.0637,-.5088,1.4688;-.9209,-.5512,-.9085;-.5323,.391,-.9113;-.2359,-1.2587,-1.1364;2.6537,1.698,-.4602;.6982,-.4742,1.9776;.7744,-2.444,-1.3254;.4083,-3.2028,-.8571;2.997,-1.3194,-.2096;3.0125,-.4375,-.6679;1.6399,-2.2285,-.917;3.8953,-1.6639,-.2338;2.8369,1.1419,-1.2426;2.0974,1.3242,-1.8361;1.6299,-.2103,2.0568;2.1261,-.7623,1.4283;-.1084,1.8761,-.9252;-.9854,2.3143,-.885;.388,2.1488,-.1284;1.7717,2.2305,1.0759;1.7344,1.3656,1.5737;1.9818,2.9266,1.7049;-2.7612,2.4093,-.677;-3.0374,1.5412,-.3361;-3.3418,3.0623,-.2775; 0.6413392 0.4540034 0.3547553 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= 360 RedAO= T EigKep= 1.57D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.512187856429 -936.512187856 1 9.336408355594e+02 -4.102023374315e+03 1.291369823689e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.6535 162.00 0.0498 0.000 56 57 0.69366 -936.230928358 2 Singlet-A 7.7941 159.07 0.0327 0.000 55 57 0.60469 55 58 0.29790 55 59 0.12609 3 Singlet-A 7.9298 156.35 0.0371 0.000 54 57 0.67768 4 Singlet-A 8.0220 154.56 0.0492 0.000 52 57 0.37110 52 58 -0.14995 53 57 0.51445 55 58 -0.15986 55 59 -0.10032 5 Singlet-A 8.0653 153.73 0.0199 0.000 51 57 0.30440 51 59 -0.11743 52 57 0.49375 53 57 -0.25287 53 58 -0.13099 55 58 0.12486 55 59 0.10950 6 Singlet-A 8.1436 152.25 0.0499 0.000 51 57 0.57031 51 58 0.12361 51 59 -0.13918 52 57 -0.22278 53 57 0.20114 55 58 -0.11433 7 Singlet-A 8.2330 150.60 0.0616 0.000 50 57 0.64609 50 58 -0.16311 50 60 0.12357 56 58 -0.11304 8 Singlet-A 8.3253 148.92 0.0163 0.000 53 57 0.29161 55 57 -0.33954 55 58 0.45600 55 59 0.20985 9 Singlet-A 8.4737 146.32 0.0063 0.000 50 57 0.12119 56 58 0.65270 56 59 -0.18463 56 60 -0.10996 10 Singlet-A 8.6856 142.75 0.0317 0.000 48 57 0.31319 49 57 0.38851 52 57 0.13322 52 58 0.10381 53 58 0.34717 54 58 -0.17271 55 58 0.15889 55 59 -0.13785 11 Singlet-A 8.7491 141.71 0.0078 0.000 48 57 0.26573 49 57 0.22151 52 58 0.20555 53 57 0.11111 53 58 -0.19432 54 58 0.44383 55 58 -0.14629 55 59 0.13159 12 Singlet-A 8.7966 140.95 0.0053 0.000 48 57 -0.15236 49 57 0.36609 53 58 -0.31643 54 58 -0.33755 54 59 0.12089 55 58 -0.15314 55 59 0.18391 13 Singlet-A 8.8166 140.63 0.0010 0.000 48 57 0.44899 49 57 -0.34822 52 58 0.14214 53 58 -0.16491 54 58 -0.26321 14 Singlet-A 8.8507 140.08 0.0077 0.000 56 58 0.18010 56 59 0.65330 15 Singlet-A 8.8889 139.48 0.0139 0.000 51 57 -0.20951 51 58 0.41358 51 59 -0.23951 51 60 -0.16542 52 58 0.12697 53 58 0.14493 54 58 -0.14210 54 59 -0.13431 55 59 0.23158 16 Singlet-A 8.9152 139.07 0.0013 0.000 47 57 -0.10334 48 57 -0.23762 49 57 -0.12077 52 57 0.13519 52 58 0.48947 52 59 -0.14727 52 60 0.12742 53 59 -0.11330 55 59 -0.23622 17 Singlet-A 8.9346 138.77 0.0042 0.000 48 57 -0.10369 51 58 -0.24831 51 59 0.16957 52 58 0.10336 53 58 0.34070 55 58 -0.16760 55 59 0.43316 18 Singlet-A 9.0360 137.21 0.0038 0.000 46 57 -0.24229 47 57 0.53695 48 57 -0.12660 50 58 0.13702 52 58 0.12293 56 60 -0.19718 19 Singlet-A 9.0579 136.88 0.0070 0.000 47 57 0.19158 56 58 0.10626 56 60 0.63049 56 61 0.13678 20 Singlet-A 9.1477 135.54 0.0027 0.000 51 58 0.22500 53 58 0.11575 53 59 -0.32124 54 59 0.52132 PT4744.800S Fri May 5 11:41:09 2023 -24.64870 -24.64862 -24.64069 -19.17489 -19.16307 -19.15654 -19.15360 -19.14851 -19.14428 -19.14385 -19.13547 -6.86932 -1.20535 -1.16311 -1.16021 -1.07658 -1.05730 -1.04914 -1.04033 -1.03660 -1.03344 -1.02514 -1.01946 -0.60458 -0.59477 -0.58162 -0.57611 -0.56997 -0.56441 -0.55631 -0.55361 -0.55252 -0.52537 -0.50824 -0.49904 -0.46424 -0.44808 -0.44545 -0.43112 -0.42054 -0.41963 -0.41580 -0.40915 -0.40032 -0.39916 -0.38862 -0.38321 -0.37199 -0.37033 -0.36142 -0.35387 -0.35042 -0.34791 -0.34496 -0.33522 -0.33353 -0.02144 0.00291 0.01583 0.02653 0.03597 0.05510 0.05892 0.07651 0.08263 0.08377 0.10359 0.10387 0.11556 0.12331 0.12469 0.13251 0.13711 0.14539 0.14730 0.15963 0.16198 0.17225 0.17667 0.17967 0.18965 0.19250 0.19346 0.20232 0.20759 0.21119 0.21973 0.22252 0.22633 0.23724 0.24142 0.24274 0.24467 0.25224 0.25515 0.26590 0.27134 0.27937 0.28095 0.28246 0.28804 0.29595 0.30314 0.30420 0.31022 0.31554 0.32380 0.34120 0.34639 0.35402 0.35440 0.36805 0.37994 0.38852 0.39516 0.40275 0.41992 0.42695 0.44539 0.45040 0.46569 0.48182 0.49351 0.50161 0.50564 0.52125 0.53178 0.54338 0.54578 0.55035 0.55594 0.56615 0.57106 0.58480 0.58908 0.60437 0.61715 0.62425 0.63680 0.64850 0.66315 0.68227 0.70068 0.77820 0.91008 0.92013 0.93024 0.94598 0.95559 0.96371 0.97446 0.98161 0.99335 0.99830 1.00183 1.01428 1.02340 1.02549 1.03702 1.04112 1.05074 1.06168 1.06368 1.07485 1.08317 1.09028 1.10899 1.13158 1.13380 1.18782 1.23232 1.23948 1.24264 1.26257 1.27661 1.29352 1.29830 1.30387 1.30812 1.32030 1.32999 1.33848 1.35340 1.36401 1.36855 1.37739 1.38467 1.38770 1.40505 1.40938 1.42608 1.43091 1.43920 1.44649 1.45822 1.46009 1.46769 1.47758 1.49983 1.51001 1.51542 1.52581 1.54275 1.55812 1.58022 1.59203 1.59491 1.60476 1.61668 1.65281 1.67615 1.70269 1.70634 1.73384 1.75393 1.76580 1.77802 1.78897 1.80053 1.83614 1.90441 1.96571 1.98282 2.00165 2.00490 2.03129 2.03855 2.04318 2.08983 2.10986 2.15633 2.18525 2.22834 2.24058 2.24854 2.27229 2.28633 2.29905 2.32391 2.35999 2.37906 2.39739 2.41006 2.43626 2.44988 2.48614 2.50781 2.54702 2.58194 2.63334 2.65967 2.67194 2.69241 2.70446 2.72536 2.73880 2.79676 2.83115 2.86276 2.90495 3.05051 3.05359 3.08941 3.09788 3.10111 3.11121 3.11885 3.12529 3.14375 3.15263 3.16201 3.17705 3.19885 3.21017 3.21770 3.25504 3.27695 3.28443 3.29113 3.30117 3.30672 3.32289 3.35032 3.43682 3.62803 3.65679 3.67097 3.69621 3.70726 3.71700 3.75269 3.77896 3.79438 3.80030 3.80836 3.81840 3.83946 3.84145 3.87209 3.88205 3.88463 3.88957 3.89776 3.90495 3.90956 3.92650 3.95813 3.97201 3.98817 4.08452 4.25308 4.26800 4.39137 4.64974 4.66186 4.94436 4.96983 4.98364 4.98609 5.00328 5.02117 5.04241 5.06869 5.33945 5.35304 5.36911 5.37805 5.40254 5.42869 5.47239 5.49763 5.60823 5.62973 5.63513 5.63998 5.65853 5.66740 5.68537 5.77047 6.31977 6.32509 6.36837 6.40123 6.42811 6.44534 6.47589 6.64041 6.67402 14.55578 49.85787 49.86467 49.88459 49.89382 49.90748 49.91082 49.93637 49.95527 66.83456 66.84752 66.84798 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.975253 -0.366461 -0.367389 -0.413653 -0.952694 0.556885 0.565898 0.342381 0.285318 -0.659548 0.284817 -0.753449 0.428141 0.390479 0.313019 -0.593568 0.284252 -0.591611 0.327619 -0.815653 0.435560 0.389837 -0.783782 0.416826 0.326476 -0.619172 0.301298 0.292920 -0.00000 3.9238 2.3234 0.4563 4.5829 -69.4696 -60.6372 -82.5868 -13.5840 0.9072 7.1327 1.4283 10.2606 -11.6889 -13.5840 0.9072 7.1327 24.0576 21.2314 1.5548 8.6349 12.5035 12.2515 -2.2825 12.5992 24.8882 3.8221 -1680.6136 -1017.4395 -617.9584 -248.9551 8.1034 -84.9922 69.6695 -22.6209 12.6983 -397.5964 -456.7766 -306.0569 60.4764 29.5757 42.0223 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-021 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/CONF101 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5121879 RMSD=3.050e-09 PG=C01[X(B1F3H16O8)] 0 -1.5543606111 -1.0520214043 0.6050677932 0 -2.0603487111 -0.9988785986 1.8852589387 0 -1.9715061396 -2.1694448362 -0.1224005934 0 -1.8476695742 0.1233945134 -0.1182060423 0 -0.0343071763 -1.155162242 0.7484782397 0 0.5054269096 -0.9810913238 -0.0984263892 0 0.3138428993 -0.6434115017 1.5476394982 0 2.5058908547 1.6354780119 -1.2003136854 0 -1.1540347276 1.8205563065 -0.1726024967 0 0.6735974059 0.2180405239 2.8084863287 0 -0.1342751032 0.3096324145 3.3262080463 0 1.5511903488 2.4843680016 1.566161938 0 2.1816967905 2.1019876874 0.8995991551 0 0.9624572613 1.1167634673 2.5417599639 0 1.9953839936 3.2342675174 1.9743171338 0 3.0087498848 1.400003254 -0.3961921357 0 3.0596901497 0.4363077408 -0.4272456087 0 -0.5686408113 2.5715186985 -0.3661785095 0 0.0102011185 2.6752194326 0.4084981525 0 1.2501365198 -0.8624432338 -1.446309498 0 0.8373025594 -1.5993168645 -1.945790392 0 1.0519312518 -0.0372713875 -1.9315321047 0 1.0247420824 1.7611761372 -2.3010830755 0 0.3578503134 2.1469460964 -1.6658186606 0 0.915140259 2.1996286352 -3.1496313432 0 -0.3477382253 -2.9042773959 -2.2594016771 0 -1.0438478966 -2.8005127636 -1.5880136675 0 -0.7767425009 -3.2242704566 -3.0573545221 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5544,-1.052,.6051;-2.0603,-.9989,1.8853;-1.9715,-2.1694,-.1224;-1.8477,.1234,-.1182;-.0343,-1.1552,.7485;.5054,-.9811,-.0984;.3138,-.6434,1.5476;2.5059,1.6355,-1.2003;-1.154,1.8206,-.1726;.6736,.218,2.8085;-.1343,.3096,3.3262;1.5512,2.4844,1.5662;2.1817,2.102,.8996;.9625,1.1168,2.5418;1.9954,3.2343,1.9743;3.0088,1.4,-.3962;3.0597,.4363,-.4272;-.5686,2.5715,-.3662;.0102,2.6752,.4085;1.2501,-.8624,-1.4463;.8373,-1.5993,-1.9458;1.0519,-.0373,-1.9315;1.0247,1.7612,-2.3011;.3579,2.1469,-1.6658;.9151,2.1996,-3.1496;-.3477,-2.9043,-2.2594;-1.0438,-2.8005,-1.588;-.7767,-3.2243,-3.0574; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #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 8h2O-BF3/ CONF101 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 940.5301333820 28 28 28 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) -0.0296061712 0.000000 1.377584 0.000000 1.397088 2.325686 0.000000 1.410942 2.306209 2.296185 0.000000 1.530283 2.328420 2.353707 2.382044 0.000000 2.177765 3.243228 2.747354 2.599489 1.019245 0.000000 2.132038 2.424279 3.215685 2.834637 1.010819 1.691232 0.000000 5.193043 6.108284 5.973811 4.734009 4.247125 3.473103 4.189231 0.000000 3.002788 3.606302 4.073191 1.834243 3.310148 3.257076 3.344403 3.805982 0.000000 3.381110 3.131725 4.613757 3.864101 2.574966 3.149022 1.568840 4.630001 3.846451 0.000000 3.357879 2.738301 4.627542 3.851544 2.966531 3.715280 2.066981 5.405344 3.945184 0.963889 0.000000 4.803561 5.027728 6.076068 4.468058 4.053220 3.984204 3.363685 3.047204 3.283625 2.729428 3.266195 0.000000 4.898229 5.346199 6.044726 4.602885 3.942402 3.648467 3.383201 2.175400 3.515100 3.076926 3.803248 0.994012 0.000000 3.845618 3.747571 5.148306 3.994873 3.061216 3.403007 2.123015 4.080976 3.513207 0.980962 1.571509 1.780096 2.270221 0.000000 5.731300 5.863141 7.023713 5.368915 4.988930 4.928031 4.248062 3.590964 4.065302 3.397143 3.862195 0.962418 1.572192 2.423376 0.000000 5.276071 6.054371 6.133422 5.029097 4.135134 3.467694 3.900840 0.977204 4.189944 4.137625 4.992372 2.674165 1.689933 3.591532 3.163977 0.000000 4.956840 5.798468 5.674135 4.927027 3.672591 2.939626 3.550443 1.530470 4.442574 4.026294 4.930099 3.231686 2.303449 3.698162 3.837816 0.965540 0.000000 3.878789 4.476818 4.950171 2.773214 3.926337 3.721068 3.844119 3.320346 0.971649 4.142525 4.351841 2.869707 3.063823 3.593978 3.534315 3.764449 4.210420 0.000000 4.047075 4.468444 5.261159 3.200142 3.845698 3.724356 3.521811 3.146078 1.556783 3.498252 3.758977 1.936816 2.298949 2.808270 2.589455 3.356337 3.874349 0.972592 0.000000 3.479841 4.698646 3.720211 3.511714 2.559799 1.544493 3.144575 2.806607 3.821107 4.427542 5.105613 4.512955 3.893449 4.461470 5.388796 3.051906 2.449435 4.033203 4.182440 0.000000 3.539274 4.840852 3.396940 3.676530 2.866367 1.976132 3.659483 3.715349 4.336491 5.092419 5.690520 5.433224 4.858322 5.246986 6.330240 4.014020 3.374723 4.676293 4.949589 0.981273 0.000000 3.775820 5.017855 4.118288 3.423690 3.100331 2.133012 3.607882 2.333831 3.378112 4.761942 5.401042 4.340713 3.723990 4.620622 5.181576 2.872658 2.553087 3.447082 3.730757 0.977566 1.576786 0.000000 4.797037 5.887372 5.401291 3.962074 4.350453 3.555477 4.593483 1.849674 3.046477 5.349044 5.925935 3.969350 3.420389 4.885926 4.625061 2.774048 3.067174 2.634270 3.034238 2.768541 3.384417 1.836225 0.000000 4.364272 5.324852 5.141913 3.369597 4.109323 3.501873 4.256095 2.256629 2.149889 4.882600 5.342119 3.461735 3.147984 4.373848 4.136952 3.032679 3.429327 1.651579 2.168576 3.146551 3.787182 2.307197 0.998561 0.000000 5.547020 6.665891 6.048608 4.597108 5.229850 4.426590 5.523476 2.578487 3.645255 6.283645 6.827141 4.767006 4.243815 5.793684 5.337813 3.550215 3.888416 3.176085 3.702079 3.519916 3.985885 2.550725 0.961399 1.585890 0.000000 3.618283 4.872555 2.782692 4.000164 3.493563 3.016016 4.476915 5.465734 5.227705 6.039494 6.447776 6.875927 6.437392 6.398167 7.816414 5.767529 5.111445 5.798054 6.194885 2.717243 1.790418 3.207226 4.863322 5.134691 5.332657 0.000000 2.850869 4.042621 1.845757 3.369822 3.030766 2.815922 4.040882 5.694644 4.834233 5.602722 5.886417 6.679297 6.373921 6.035341 7.638436 5.957208 5.353822 5.529686 5.922898 3.006419 2.260443 3.485082 5.059302 5.142778 5.592647 0.972676 0.000000 4.328590 5.570408 3.339771 4.581740 4.395086 3.928240 5.390378 6.151539 5.823609 6.954213 7.324691 7.706149 7.264907 7.295168 8.643791 6.541838 5.919081 6.393505 6.887336 3.504559 2.545818 3.842979 5.354621 5.663359 5.682399 0.960817 1.552378 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7614,-.9237,.3148;-1.9115,-2.2926,.278;-2.9638,-.2196,.2124;-1.0637,-.5088,1.4688;-.9209,-.5512,-.9085;-.5323,.391,-.9113;-.2359,-1.2587,-1.1364;2.6537,1.698,-.4602;.6982,-.4742,1.9776;.7744,-2.444,-1.3254;.4083,-3.2028,-.8571;2.997,-1.3194,-.2096;3.0125,-.4375,-.6679;1.6399,-2.2285,-.917;3.8953,-1.6639,-.2338;2.8369,1.1419,-1.2426;2.0974,1.3242,-1.8361;1.6299,-.2103,2.0568;2.1261,-.7623,1.4283;-.1084,1.8761,-.9252;-.9854,2.3143,-.885;.388,2.1488,-.1284;1.7717,2.2305,1.0759;1.7344,1.3656,1.5737;1.9818,2.9266,1.7049;-2.7612,2.4093,-.677;-3.0374,1.5412,-.3361;-3.3418,3.0623,-.2775; 0.6413392 0.4540034 0.3547553 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= 612 RedAO= T EigKep= 4.98D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 684 684 684 684 684 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.518676210103 -936.559464499919 -0.040788289816 -936.559670724059 -0.000206224141 -936.559948761730 -0.000278037670 -936.559966941284 -0.000018179555 -936.559968209498 -0.000001268214 -936.559968323597 -0.000000114099 -936.559968336336 -0.000000012739 -936.559968336540 -0.000000000204 -936.559968336659 -0.000000000119 -936.559968337 10 9.335034212889e+02 -4.102253218991e+03 1.291689302154e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. 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5.72828 5.76364 5.76747 5.77789 5.78390 5.79763 5.80765 5.82015 5.85521 5.88878 5.92363 6.09242 6.41247 6.43139 6.49599 6.51603 6.57178 6.58283 6.65122 6.65338 6.65747 6.66699 6.69388 6.72590 6.75021 6.76603 6.77082 6.79779 6.87927 6.90363 6.91388 6.92013 6.93386 6.94984 6.96754 6.97898 6.99213 7.00400 7.01146 7.02191 7.02900 7.04154 7.04637 7.05550 7.06619 7.11098 7.14541 7.17688 7.19141 7.24414 7.34167 7.36400 7.45709 7.46549 7.49317 7.65732 8.01004 8.04002 14.33098 14.33515 14.33845 14.36649 14.38044 14.38463 14.39425 14.40108 14.40656 14.41075 14.41485 14.41965 14.42940 14.43265 14.43663 14.43945 14.44919 14.45293 14.45943 14.46477 14.47955 14.48769 14.49858 14.59203 14.63907 14.64848 14.66032 14.66970 14.68013 14.69554 14.70595 14.80775 14.93237 15.01551 15.02525 15.03132 15.04683 15.06400 15.06997 15.07705 16.02622 19.34253 19.35465 19.36716 19.37966 19.38539 19.39471 19.40544 19.41748 19.45695 19.47143 19.51761 19.58318 19.59581 19.62110 19.67035 49.98850 49.99292 50.00546 50.02319 50.03372 50.04596 50.06631 50.09456 66.99817 67.08166 67.09041 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.236392 -0.382802 -0.447773 -0.485040 -1.126962 0.653665 0.605313 0.330759 0.315820 -0.681709 0.258159 -0.731693 0.473367 0.408924 0.269311 -0.584130 0.248697 -0.634046 0.311786 -0.815610 0.418353 0.371407 -0.751435 0.475739 0.275921 -0.595572 0.343268 0.239892 -0.00000 3.9236 2.2987 0.3133 4.5581 -68.9714 -60.5566 -81.3256 -13.0437 0.9732 6.8469 1.3132 9.7279 -11.0410 -13.0437 0.9732 6.8469 24.9218 21.2502 1.5010 8.3042 11.8724 11.6651 -1.8151 12.2848 23.4525 4.0570 -1675.5832 -1018.6589 -609.4177 -239.3509 6.4036 -82.4720 67.9126 -21.0828 12.5851 -397.5399 -451.3193 -303.1638 56.8235 30.0762 40.7430 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-021 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF101 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5599683 RMSD=3.167e-09 Dipole=1.1268111,1.1732197,-0.7548357 Quadrupole=-10.1053876,-0.0559775,10.1613651,3.3261722,3.690915,7.309594 PG=C01 [X(B1F3H16O8)] 0 -1.5543606111 -1.0520214043 0.6050677932 0 -2.0603487111 -0.9988785986 1.8852589387 0 -1.9715061396 -2.1694448362 -0.1224005934 0 -1.8476695742 0.1233945134 -0.1182060423 0 -0.0343071763 -1.155162242 0.7484782397 0 0.5054269096 -0.9810913238 -0.0984263892 0 0.3138428993 -0.6434115017 1.5476394982 0 2.5058908547 1.6354780119 -1.2003136854 0 -1.1540347276 1.8205563065 -0.1726024967 0 0.6735974059 0.2180405239 2.8084863287 0 -0.1342751032 0.3096324145 3.3262080463 0 1.5511903488 2.4843680016 1.566161938 0 2.1816967905 2.1019876874 0.8995991551 0 0.9624572613 1.1167634673 2.5417599639 0 1.9953839936 3.2342675174 1.9743171338 0 3.0087498848 1.400003254 -0.3961921357 0 3.0596901497 0.4363077408 -0.4272456087 0 -0.5686408113 2.5715186985 -0.3661785095 0 0.0102011185 2.6752194326 0.4084981525 0 1.2501365198 -0.8624432338 -1.446309498 0 0.8373025594 -1.5993168645 -1.945790392 0 1.0519312518 -0.0372713875 -1.9315321047 0 1.0247420824 1.7611761372 -2.3010830755 0 0.3578503134 2.1469460964 -1.6658186606 0 0.915140259 2.1996286352 -3.1496313432 0 -0.3477382253 -2.9042773959 -2.2594016771 0 -1.0438478966 -2.8005127636 -1.5880136675 0 -0.7767425009 -3.2242704566 -3.0573545221