Gaussian 16 GINC-BELVIS14 LAMSABHI Optimization acidity/ CONF27 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8533,-.9326,.2566;-2.1736,-.8104,.7945;.0595,-.8226,1.3441;-.7283,-2.2124,-.2899;-.5832,.1094,-.7041;-1.3873,.599,-.9728;-2.2603,.2792,2.2717;2.6201,1.5834,-.7031;1.0939,-2.8923,-1.254;1.4977,-.3507,-2.8369;2.1808,.1786,-2.3797;-1.6981,3.082,1.1288;-.7663,2.946,.8947;.6987,-.1897,-2.3159;-1.8551,2.4485,1.8499;3.2619,.9955,-1.1213;3.2908,.2192,-.5269;-2.0266,.9126,2.9669;-1.1354,.6389,3.1944;1.971,-2.7612,-1.6286;1.8527,-1.9711,-2.2012;.9212,2.0437,.407;1.2027,1.5935,1.2069;.4074,1.3445,-.0673;-2.8317,1.692,-.9683;-3.3901,1.0649,-.5036;-2.4978,2.2895,-.2631;2.9787,-1.2902,.4645;2.137,-1.1632,.913;2.7474,-1.9095,-.2615; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229285/Gau-31627.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229285/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF27 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 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 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 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 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 -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 R30 R31 R32 R33 R34 1 1 1 1 2 3 4 5 5 5 6 7 8 8 9 10 10 10 11 12 12 12 15 16 17 18 20 20 22 22 25 25 28 28 2 3 4 5 7 29 9 6 14 24 25 18 16 22 20 11 14 21 16 13 15 27 18 17 28 19 21 30 23 24 26 27 29 30 1.4308 1.4241 1.3972 1.4427 1.8376 2.149 2.1708 0.9791 2.081 1.7066 1.8113 0.9691 0.9656 2.081 0.9627 0.9777 0.9674 1.7764 1.8493 0.9703 0.9725 1.7903 1.9069 0.9781 1.8326 0.9596 0.9829 1.7881 0.96 0.9888 0.9597 0.9827 0.9622 0.9819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 4 1 1 1 1 1 1 6 6 14 5 2 16 4 11 11 14 10 13 13 15 5 8 8 11 7 7 15 9 9 21 10 8 8 23 6 6 26 17 17 29 3 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 6 7 8 9 10 10 10 11 12 12 12 14 16 16 16 18 18 18 20 20 20 21 22 22 22 25 25 25 28 28 28 29 3 4 5 4 5 5 7 29 9 6 14 24 14 24 24 25 18 22 20 14 21 21 16 15 27 27 10 11 17 17 15 19 19 21 30 30 20 23 24 24 26 27 27 29 30 30 28 107.3202 107.9302 111.1848 108.1868 109.4306 112.604 113.3549 117.0137 122.3921 112.967 121.8216 112.5155 111.4187 102.5446 92.0299 162.9422 162.334 155.2734 153.5022 103.598 100.7709 97.1337 164.9881 104.039 100.3283 102.474 161.7805 100.0819 103.8704 94.5963 97.3472 101.9827 106.5633 103.0935 99.3798 96.5886 164.9551 95.815 90.6833 102.7352 94.0678 95.6128 104.337 107.0074 99.186 102.8151 163.7721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 12 16 5 12 20 12 16 5 12 20 15 17 24 27 30 15 17 24 27 30 18 28 22 25 28 18 28 22 25 28 5 5 11 1 1 5 5 11 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 166.7793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.2971 186.35 168.1827 166.9613 180.4173 176.4906 183.2966 179.8269 186.436 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3 4 5 2 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 14 24 1 6 24 1 1 6 6 14 14 5 5 2 2 22 22 16 16 4 4 14 21 11 21 11 14 10 10 13 13 27 27 13 13 15 15 8 8 11 11 9 30 9 9 21 21 17 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 16 16 16 16 20 20 20 20 20 20 28 28 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 7 29 9 6 6 6 14 14 14 22 22 22 22 22 22 25 25 18 18 16 16 22 22 20 20 11 11 14 14 21 21 16 16 18 18 18 18 25 25 25 25 28 28 28 28 21 21 28 28 28 28 29 29 7 7 7 29 29 29 9 9 9 6 14 24 6 14 24 6 14 24 18 28 20 25 25 25 10 10 10 8 23 8 23 8 23 26 27 15 19 11 17 23 24 21 30 16 16 5 5 20 20 8 17 7 19 7 19 6 26 6 26 29 30 29 30 10 10 17 29 17 29 3 3 31.476 147.8697 -88.1665 173.9514 57.7269 -65.2906 179.3953 -64.7771 56.2922 -12.4422 -149.3091 103.0914 -130.8204 92.3127 -15.2868 108.8235 -28.0434 -135.6429 9.5884 13.9782 -10.4786 70.937 -147.6741 -50.4203 -66.0555 156.4919 52.1704 110.1188 13.4249 -129.3948 133.9113 -16.3074 -113.0012 -80.2392 24.6195 66.6226 -42.1132 64.769 -32.5701 59.4284 -43.446 -46.9337 52.1467 42.9534 -57.1877 -39.968 62.9787 66.4844 -38.8825 -66.5789 38.4061 -87.4959 15.948 14.0986 117.5424 31.0643 124.9624 -74.7736 19.1246 17.449 122.5817 -82.441 22.6916 57.0837 -44.1789 -118.2021 -10.4435 -14.6269 93.1317 58.8538 -45.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 401 A 388 A 604 401 1070.6013830949 30 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= 388 RedAO= T EigKep= 1.33D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 41 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00040 0.00086 0.00217 0.00400 0.00559 0.00726 0.00758 0.00874 0.00883 0.01103 0.01124 0.01365 0.01436 0.01553 0.01983 0.02220 0.02592 0.02764 0.02907 0.03454 0.03678 0.03874 0.03953 0.04023 0.04427 0.04530 0.04841 0.05140 0.05232 0.05345 0.05600 0.05729 0.05852 0.05950 0.06176 0.06390 0.06406 0.06559 0.06957 0.07201 0.07575 0.07874 0.08046 0.08145 0.08630 0.08804 0.09041 0.09488 0.09919 0.10047 0.11643 0.11824 0.12877 0.13004 0.14677 0.14959 0.15696 0.15929 0.17043 0.17852 0.20410 0.32485 0.36704 0.37942 0.40613 0.45568 0.46335 0.47373 0.47978 0.48874 0.49745 0.50081 0.50554 0.50615 0.52079 0.52228 0.53221 0.54176 0.54752 0.55556 0.55773 0.56186 0.63703 -5.29099920e-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 R30 R31 R32 R33 R34 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 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.72086 2.73936 2.65468 2.72417 3.51468 3.71178 3.75701 1.84956 3.64951 3.28102 3.50627 1.83751 1.83312 3.86830 1.82942 1.84812 1.84093 3.45765 3.58544 1.84146 1.84391 3.46431 3.63690 1.85251 3.52464 1.82302 1.85731 3.47871 1.82096 1.87050 1.82244 1.85740 1.83014 1.85658 1.86715 1.89729 1.93681 1.87986 1.90485 1.97403 1.93454 2.03446 2.20871 1.94981 2.09803 1.88557 2.03687 1.78316 1.64236 2.80080 2.73968 2.66332 2.67874 1.80501 1.79469 1.70246 2.83559 1.80615 1.79010 1.79692 2.87782 1.77060 1.80680 1.65373 1.70292 1.76336 1.88318 1.79176 1.71405 1.68525 2.83203 1.67586 1.58282 1.79016 1.55437 1.68373 1.81991 1.88103 1.75617 1.79282 2.87610 2.85399 2.92041 3.23712 2.90336 2.86075 3.16975 3.07740 3.18812 3.15552 3.25579 0.39987 2.42533 -1.67634 2.93950 0.90248 -1.24689 3.12787 -1.13806 0.96839 -0.14221 -2.62642 1.80574 -2.19559 1.60339 -0.24764 1.99539 -0.48882 -2.33984 0.24217 0.60654 -0.10568 0.90371 -2.87033 -1.10803 -1.11961 2.71059 0.86369 1.93135 0.24085 -2.30903 2.28365 -0.23277 -1.92328 -1.07678 0.74288 1.19153 -0.72808 1.11741 -0.58943 1.02822 -0.76449 -0.85529 0.86674 0.74916 -1.01560 -0.70819 1.12754 1.22605 -0.61840 -1.18237 0.64753 -1.64274 0.14383 0.16342 1.94999 0.46852 2.01749 -1.37651 0.17246 0.37069 2.21313 -1.39540 0.44703 0.94392 -0.80085 -2.05243 -0.15974 -0.25568 1.63701 0.73893 -1.10609 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00002 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 0.00001 0.00000 0.00001 -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 0.00000 0.00001 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 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00003 0.00002 -0.00007 0.00001 0.00038 0.00013 -0.00015 -0.00003 0.00009 -0.00010 0.00022 -0.00001 -0.00001 0.00016 0.00001 0.00001 -0.00000 -0.00030 -0.00009 -0.00003 0.00000 0.00014 -0.00003 0.00000 -0.00007 0.00002 0.00002 -0.00033 -0.00002 -0.00002 0.00000 -0.00001 -0.00000 0.00003 0.00006 -0.00001 -0.00005 -0.00000 -0.00007 0.00008 0.00009 0.00006 -0.00016 -0.00000 -0.00003 0.00009 -0.00021 0.00012 0.00014 -0.00007 -0.00101 -0.00002 0.00008 0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00003 -0.00003 -0.00009 -0.00006 -0.00000 -0.00002 0.00014 -0.00010 -0.00023 -0.00005 0.00008 0.00007 0.00003 -0.00000 0.00004 0.00015 -0.00025 -0.00004 -0.00001 0.00006 -0.00001 -0.00002 0.00003 0.00013 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0.00040 -0.00004 0.00016 0.00017 0.00064 0.00044 0.00015 0.00012 0.00031 0.00029 0.00009 0.00006 -0.00009 -0.00016 -0.00006 0.00002 0.00038 0.00038 -0.00015 -0.00027 -0.00002 0.00019 -0.00002 -0.00005 -0.00059 -0.00052 -0.00056 -0.00053 0.00017 0.00014 -0.00064 -0.00063 -0.00064 -0.00063 0.00016 -0.00018 0.00014 -0.00020 -0.00009 -0.00010 -0.00011 -0.00011 0.00071 0.00055 -0.00005 0.00010 -0.00007 0.00008 0.00134 0.00130 2.72093 2.73934 2.65460 2.72419 3.51497 3.71183 3.75664 1.84953 3.64979 3.28108 3.50650 1.83751 1.83312 3.86844 1.82943 1.84813 1.84093 3.45723 3.58542 1.84144 1.84391 3.46456 3.63685 1.85252 3.52460 1.82303 1.85735 3.47828 1.82095 1.87046 1.82245 1.85739 1.83014 1.85662 1.86716 1.89731 1.93673 1.87990 1.90481 1.97408 1.93470 2.03453 2.20853 1.94982 2.09798 1.88571 2.03660 1.78330 1.64254 2.80066 2.73883 2.66333 2.67884 1.80496 1.79475 1.70249 2.83557 1.80618 1.79009 1.79685 2.87771 1.77062 1.80677 1.65373 1.70312 1.76332 1.88307 1.79172 1.71416 1.68543 2.83195 1.67588 1.58286 1.79028 1.55405 1.68362 1.81989 1.88117 1.75618 1.79279 2.87610 2.85413 2.92030 3.23685 2.90341 2.86083 3.16971 3.07740 3.18787 3.15546 3.25582 0.39977 2.42529 -1.67635 2.94000 0.90293 -1.24650 3.12801 -1.13788 0.96859 -0.14255 -2.62622 1.80564 -2.19588 1.60364 -0.24768 1.99505 -0.48861 -2.33993 0.24251 0.60484 -0.10620 0.90410 -2.87037 -1.10786 -1.11944 2.71122 0.86413 1.93150 0.24097 -2.30872 2.28394 -0.23268 -1.92322 -1.07687 0.74272 1.19147 -0.72806 1.11779 -0.58905 1.02808 -0.76476 -0.85531 0.86693 0.74915 -1.01565 -0.70878 1.12702 1.22549 -0.61893 -1.18220 0.64767 -1.64338 0.14320 0.16278 1.94936 0.46868 2.01731 -1.37636 0.17226 0.37060 2.21303 -1.39551 0.44692 0.94463 -0.80030 -2.05249 -0.15964 -0.25575 1.63709 0.74027 -1.10479 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.001193 0.000246 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.645272e-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 R30 R31 R32 R33 R34 1 1 1 1 2 3 4 5 5 5 6 7 8 8 9 10 10 10 11 12 12 12 15 16 17 18 20 20 22 22 25 25 28 28 2 3 4 5 7 29 9 6 14 24 25 18 16 22 20 11 14 21 16 13 15 27 18 17 28 19 21 30 23 24 26 27 29 30 1.4398 1.4496 1.4048 1.4416 1.8599 1.9642 1.9881 0.9787 1.9312 1.7362 1.8554 0.9724 0.97 2.047 0.9681 0.978 0.9742 1.8297 1.8973 0.9745 0.9758 1.8332 1.9246 0.9803 1.8652 0.9647 0.9828 1.8409 0.9636 0.9898 0.9644 0.9829 0.9685 0.9825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 4 1 1 1 1 1 1 6 6 14 5 2 16 4 11 11 14 10 13 13 15 5 8 8 11 7 7 15 9 9 21 10 8 8 23 6 6 26 17 17 29 3 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 6 7 8 9 10 10 10 11 12 12 12 14 16 16 16 18 18 18 20 20 20 21 22 22 22 25 25 25 28 28 28 29 3 4 5 4 5 5 7 29 9 6 14 24 14 24 24 25 18 22 20 14 21 21 16 15 27 27 10 11 17 17 15 19 19 21 30 30 20 23 24 24 26 27 27 29 30 30 28 106.9798 108.7066 110.971 107.7081 109.1398 113.1038 110.8409 116.5661 126.5497 111.7159 120.2081 108.0353 116.7041 102.1677 94.1002 160.474 156.972 152.5967 153.4806 103.4193 102.8279 97.5437 162.4671 103.4847 102.5652 102.956 164.8871 101.4479 103.5219 94.7519 97.57 101.0333 107.8983 102.6603 98.2076 96.5577 162.2636 96.0199 90.6889 102.5689 89.0591 96.4709 104.2733 107.7751 100.6214 102.7211 164.7885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 A49 A50 A51 A52 A53 A54 A55 A56 12 16 5 12 20 12 16 5 12 15 17 24 27 30 15 17 24 27 18 28 22 25 28 18 28 22 25 5 5 11 1 1 5 5 11 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 163.5215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.3273 185.4733 166.35 163.9088 181.6131 176.3223 182.6656 180.7978 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3 4 5 2 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 14 24 1 6 24 1 1 6 6 14 14 5 5 2 2 22 22 16 16 4 4 14 21 11 21 11 14 10 10 13 13 27 27 13 13 15 15 8 8 11 11 9 30 9 9 21 21 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 16 16 16 16 20 20 20 20 20 20 28 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 7 29 9 6 6 6 14 14 14 22 22 22 22 22 22 25 25 18 18 16 16 22 22 20 20 11 11 14 14 21 21 16 16 18 18 18 18 25 25 25 25 28 28 28 28 21 21 28 28 28 28 29 7 7 7 29 29 29 9 9 9 6 14 24 6 14 24 6 14 24 18 28 20 25 25 25 10 10 10 8 23 8 23 8 23 26 27 15 19 11 17 23 24 21 30 16 16 5 5 20 20 8 17 7 19 7 19 6 26 6 26 29 30 29 30 10 10 17 29 17 29 3 22.911 138.9614 -96.0471 168.4209 51.7083 -71.4417 179.2135 -65.2063 55.4849 -8.1478 -150.4825 103.4615 -125.798 91.8673 -14.1886 114.3276 -28.0072 -134.0631 13.8756 34.7522 -6.055 51.7786 -164.4578 -63.4852 -64.1488 155.3052 49.4859 110.6583 13.7994 -132.2977 130.8434 -13.3368 -110.1957 -61.695 42.5637 68.2696 -41.7159 64.023 -33.7721 58.9129 -43.8022 -49.0046 49.6606 42.9239 -58.1894 -40.5761 64.6034 70.2474 -35.4317 -67.7449 37.1009 -94.122 8.2408 9.3635 111.7262 26.8442 115.5936 -78.8679 9.8814 21.2391 126.803 -79.9507 25.6131 54.0829 -45.8854 -117.5958 -9.1523 -14.6496 93.7939 42.3374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0340136629 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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8533,-.9326,.2566;-2.1736,-.8104,.7945;.0595,-.8225,1.3441;-.7283,-2.2124,-.2899;-.5832,.1093,-.7041;-1.3873,.599,-.9728;-2.2603,.2792,2.2717;2.6201,1.5834,-.7031;1.0939,-2.8923,-1.254;1.4977,-.3507,-2.8369;2.1808,.1786,-2.3797;-1.6981,3.082,1.1288;-.7663,2.946,.8947;.6987,-.1897,-2.3159;-1.8551,2.4485,1.8499;3.2619,.9955,-1.1212;3.2908,.2192,-.5269;-2.0266,.9126,2.9669;-1.1354,.6389,3.1944;1.971,-2.7612,-1.6286;1.8527,-1.9711,-2.2012;.9212,2.0437,.407;1.2027,1.5935,1.2069;.4074,1.3445,-.0673;-2.8317,1.692,-.9683;-3.3901,1.0649,-.5036;-2.4978,2.2895,-.2631;2.9787,-1.2902,.4645;2.137,-1.1632,.913;2.7474,-1.9095,-.2615; 0.000000 1.430845 0.000000 1.424125 2.299726 0.000000 1.397199 2.287009 2.285254 0.000000 1.442732 2.370822 2.340217 2.362882 0.000000 2.035287 2.393310 3.079337 2.967287 0.979068 0.000000 2.740194 1.837581 2.730490 3.888024 3.420018 3.375077 0.000000 4.395009 5.563474 4.066520 5.078479 3.526203 4.135366 5.862482 0.000000 3.148671 4.382623 3.479148 2.170788 3.482119 4.292414 5.808601 4.760762 0.000000 3.928820 5.184275 4.446584 3.861142 3.015119 3.563743 6.373153 3.090887 3.021279 0.000000 4.170233 5.478535 4.401052 4.306664 3.233032 3.858469 6.431878 2.231006 3.446579 0.977667 0.000000 4.194249 3.935541 4.287320 5.566361 3.665966 3.267864 3.078631 4.924313 7.011852 6.141998 5.982135 0.000000 3.931698 4.012544 3.884036 5.292808 3.261303 3.062943 3.352578 3.984661 6.493321 5.469829 5.202491 0.970337 0.000000 3.094885 4.278985 3.768926 3.198837 2.081030 2.603335 5.479166 3.071896 2.930512 0.967379 1.528520 5.321165 4.720859 0.000000 3.869656 3.440294 3.823790 5.250968 3.689450 3.406923 2.246810 5.224327 6.845107 6.406480 6.271410 0.972534 1.531410 5.552971 0.000000 4.748846 6.039540 4.431616 5.186912 3.967940 4.668499 6.520763 0.965634 4.453432 2.805010 1.849255 5.832553 4.908713 3.066240 6.092871 0.000000 4.372026 5.715399 3.876564 4.703444 3.879642 4.714668 6.216990 1.530354 3.877698 2.979220 2.160169 5.985560 5.090871 3.175912 6.090962 0.978108 0.000000 3.482431 2.776626 3.161626 4.696607 4.025505 4.003570 0.969129 5.959091 6.483163 6.906592 6.843055 2.862300 3.164950 6.045677 1.906904 6.684955 6.400219 0.000000 3.343663 2.989608 2.643309 4.520630 3.972834 4.175024 1.498755 5.494211 6.101473 6.655011 6.502287 3.248377 3.278314 5.866314 2.366537 6.171599 5.797931 0.959629 0.000000 3.856730 5.182120 4.031058 3.062582 3.952056 4.795745 6.508451 4.489295 0.962653 2.737582 3.041487 7.430280 6.814105 2.950216 7.340305 4.004623 3.440724 7.113108 6.668719 0.000000 3.800254 5.150981 4.135746 3.220735 3.536032 4.314193 6.479781 3.932910 1.523663 1.776437 2.181903 7.016533 6.373530 2.125646 7.049284 3.457303 3.109455 7.076330 6.697291 0.982922 0.000000 3.468425 4.227693 3.136248 4.617471 2.690625 3.052928 4.088083 2.080979 5.210854 4.072896 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3.153023 4.227021 4.834922 2.989077 2.195400 3.208307 5.265074 6.356218 5.500315 5.631653 1.833235 2.255569 4.581480 2.261626 6.031361 6.173560 3.541300 4.041169 6.905696 6.462515 3.565144 4.070972 3.133059 0.982894 1.537379 0.000000 3.712907 5.033702 2.909841 3.714254 3.947222 4.910938 5.499714 3.150914 3.024674 3.741343 3.337219 6.285432 5.553168 3.725291 6.055440 2.828461 1.865158 5.636871 4.828251 2.793987 3.010068 3.842257 3.359944 3.644416 6.622310 6.600662 6.512923 0.000000 2.916540 4.156565 1.964189 3.091196 3.355903 4.292493 4.547154 3.267093 2.939886 3.864002 3.578204 5.559691 4.910393 3.599027 5.244677 3.213509 2.349388 4.703567 3.907033 3.021903 3.243249 3.404963 2.841500 3.130457 5.918505 5.819380 5.787935 0.968467 0.000000 3.660826 5.037794 3.198258 3.327587 3.899612 4.876853 5.814866 3.585740 2.198808 3.294707 3.091715 6.740286 6.046687 3.384310 6.539659 3.125457 2.262641 6.100433 5.362314 1.840852 2.183568 4.379003 4.038357 3.987779 6.674814 6.625176 6.709431 0.982460 1.523876 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2987,-1.2156,-.0004;1.6054,-1.818,.0527;.1543,-.6333,-1.3201;-.6688,-2.2259,.129;.1686,-.1774,.9912;.9362,-.158,1.5981;2.7418,-1.045,-1.2004;-1.5111,2.72,-.0869;-2.6416,-1.9805,.1479;-2.4823,.487,1.9091;-2.576,1.2919,1.3615;3.2615,1.6872,.1249;2.3799,2.0849,.0059;-1.5573,.2197,1.7616;3.3344,1.0668,-.6247;-2.4615,2.5265,-.0746;-2.5662,1.8475,-.7739;3.0419,-.3875,-1.8508;2.2221,-.2125,-2.3282;-3.4478,-1.4446,.1551;-3.272,-.8007,.8766;.4495,2.185,-.3327;.3584,1.8829,-1.2432;.3004,1.355,.1855;2.6918,-.1056,2.1961;2.8523,-.9451,1.7494;3.0061,.5725,1.5577;-2.5518,.3084,-1.8274;-1.6489,-.0418,-1.8267;-3.0274,-.3183,-1.2389; 0.6316481 0.3595129 0.3242435 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 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= 388 RedAO= T EigKep= 1.25D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 1.35945746e+00 -3.26847725e-01 -8.24882575e-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 29 30 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000825012 0.000931829 -0.004288451 -0.007022958 0.003510557 0.002230006 0.007666996 0.003005050 0.006346267 0.003386965 -0.007599587 -0.004570978 0.002643863 0.002490169 -0.004085859 0.000195898 -0.001039439 0.000346677 -0.001063415 -0.004172535 -0.003533243 -0.002594402 0.003197107 0.002282222 -0.005436881 -0.001013801 0.001925873 0.001109543 -0.001720515 -0.002596410 0.001527718 0.002150005 0.000106620 -0.002556692 0.002354718 -0.002002296 0.004266238 -0.000132499 -0.000527796 -0.004531044 0.001112087 0.003349668 -0.000373439 -0.001587291 0.003180171 0.001808509 -0.000217826 -0.003759914 0.000724125 -0.001426431 0.002540565 -0.001737049 0.004427816 0.000808683 0.003785984 -0.001693585 0.001528530 0.003300380 -0.001156570 0.000256572 -0.000467235 0.000563574 -0.002111113 0.001131938 0.003538143 -0.001377604 0.001053104 -0.001503333 0.003159333 -0.002224584 -0.003472460 -0.000813952 0.000585908 0.000955763 -0.002713215 -0.002506391 -0.002741509 0.001502390 -0.000331442 0.001738568 0.001074278 0.003688642 0.001668191 -0.000163694 -0.005300774 0.000208156 0.003131645 0.000095505 -0.002374351 -0.001224974 0.007666996 0.002838977 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.49861332161 -1012.49861408069 -0.000000759079 -1012.49861408126 -0.000000000573 -1012.49861408882 -0.000000007555 -1012.49861408900 -0.000000000179 -1012.49861408902 -0.000000000019 -1012.49861409 6 1.009392100749e+03 -4.579037403684e+03 1.475939153136e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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) PT52962.500S Tue Aug 1 19:44:27 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 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.166909 -0.503391 -0.575832 -0.397929 -1.098113 0.446403 0.284270 0.350745 0.283659 -0.706781 0.382362 -0.725276 0.362016 0.336035 0.381429 -0.724804 0.377501 -0.561437 0.248873 -0.682756 0.377954 -0.719433 0.254324 0.440252 -0.657817 0.260238 0.418465 -0.675331 0.273442 0.384024 -1.00000 -24.54498 -24.54213 -24.53241 -19.03711 -19.03386 -19.02183 -19.01749 -19.01001 -19.00451 -19.00104 -18.99931 -18.99469 -6.75182 -1.09302 -1.05235 -1.04706 -0.92981 -0.92708 -0.91547 -0.90369 -0.90219 -0.89426 -0.88942 -0.88741 -0.87482 -0.46970 -0.44559 -0.44115 -0.43131 -0.42601 -0.42382 -0.41443 -0.40953 -0.40689 -0.40185 -0.39059 -0.38870 -0.34134 -0.33309 -0.32120 -0.31325 -0.30940 -0.29999 -0.29873 -0.29130 -0.28778 -0.28414 -0.28062 -0.27428 -0.26751 -0.26280 -0.24786 -0.23089 -0.22761 -0.22165 -0.21302 -0.20913 -0.20618 -0.19836 -0.19591 -0.18735 0.08175 0.11356 0.12196 0.12683 0.16744 0.17180 0.17841 0.18247 0.18950 0.21477 0.22129 0.22151 0.22691 0.22835 0.23181 0.24372 0.24655 0.25239 0.25834 0.27243 0.27423 0.27746 0.27977 0.28728 0.29071 0.29356 0.29911 0.30729 0.31132 0.31483 0.31797 0.32510 0.32651 0.33320 0.33659 0.33776 0.34749 0.34928 0.35416 0.35669 0.36482 0.37003 0.37344 0.37592 0.38271 0.38486 0.38893 0.39388 0.40330 0.40756 0.41742 0.42181 0.43108 0.44466 0.44665 0.46078 0.46890 0.47644 0.48490 0.49458 0.50368 0.51723 0.53508 0.55913 0.56720 0.57489 0.58104 0.59610 0.60146 0.60888 0.61387 0.62365 0.63420 0.63918 0.64492 0.65012 0.65689 0.67049 0.67163 0.68261 0.69521 0.69824 0.70452 0.71066 0.72169 0.73039 0.74897 0.75522 0.76466 0.77186 0.78592 0.81482 0.84653 0.91858 1.04853 1.05541 1.05891 1.07085 1.07639 1.07911 1.08776 1.09079 1.11028 1.11555 1.12248 1.12560 1.13053 1.13765 1.14668 1.15458 1.16440 1.16682 1.17017 1.17568 1.18843 1.19694 1.21678 1.22664 1.23887 1.25521 1.26040 1.29776 1.31528 1.34975 1.36192 1.36743 1.37764 1.39045 1.40744 1.41580 1.41977 1.42540 1.44622 1.45380 1.46035 1.47303 1.47815 1.48940 1.49334 1.50216 1.50686 1.51677 1.52214 1.52955 1.53608 1.54242 1.56377 1.56687 1.57160 1.57479 1.57986 1.60458 1.61406 1.62518 1.63945 1.64671 1.65153 1.66305 1.66676 1.67884 1.69392 1.70556 1.72397 1.74541 1.77074 1.78108 1.80199 1.81069 1.81989 1.82825 1.85294 1.87180 1.87716 1.89233 1.91165 1.91434 1.92599 1.95691 2.13157 2.14048 2.14159 2.19501 2.22656 2.24151 2.27295 2.28926 2.31377 2.31703 2.34991 2.36428 2.36637 2.38750 2.39123 2.41038 2.43460 2.46306 2.47354 2.48714 2.50227 2.54684 2.61298 2.66032 2.67826 2.72146 2.73037 2.75838 2.78312 2.79340 2.79777 2.81302 2.85398 2.86299 2.86851 2.87732 2.89718 2.90909 2.92971 2.98334 3.16202 3.19962 3.20798 3.21071 3.21943 3.22225 3.22735 3.23610 3.24544 3.24859 3.25602 3.26254 3.26751 3.27274 3.27526 3.28911 3.30862 3.33144 3.36814 3.43366 3.44371 3.45038 3.46004 3.46842 3.47635 3.48126 3.50142 3.65211 3.77540 3.78400 3.79816 3.82081 3.84439 3.85175 3.87241 3.89872 3.90900 3.91136 3.93617 3.93998 3.94480 3.95798 3.98772 3.99682 4.00194 4.01576 4.02586 4.03368 4.03583 4.04727 4.05042 4.05797 4.07531 4.08766 4.20544 4.31788 4.32992 4.45344 4.75410 4.77164 5.11593 5.13339 5.13491 5.14644 5.16340 5.17777 5.20591 5.25856 5.28899 5.44179 5.46697 5.47613 5.49864 5.50116 5.53423 5.56743 5.57318 5.61787 5.69484 5.74059 5.75652 5.76881 5.78575 5.78805 5.79541 5.81353 5.86006 6.44939 6.48895 6.50613 6.53486 6.54851 6.59180 6.64411 6.72988 6.77811 14.67467 49.98874 50.00316 50.02197 50.02401 50.03775 50.03978 50.04770 50.07430 50.09664 66.94568 66.96024 66.97463 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 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.180745 -0.506445 -0.588350 -0.394228 -1.103102 0.430898 0.277720 0.341594 0.285305 -0.706776 0.369659 -0.709827 0.356457 0.347887 0.365883 -0.705359 0.365977 -0.551487 0.254074 -0.668691 0.364838 -0.729267 0.260138 0.454256 -0.636160 0.261500 0.409971 -0.669325 0.273065 0.369054 -1.00000 1.30150487e+00 -3.52228207e-01 -8.32905889e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3081 -0.8953 -2.1170 4.0283 -137.2536 -105.0916 -100.6540 -2.4463 -1.2344 -3.5190 -22.9206 9.2415 13.6791 -2.4463 -1.2344 -3.5190 27.7597 -32.5411 -31.4044 22.0765 -33.7012 -0.1556 5.4705 -2.6944 -1.3603 -10.0163 -3260.8898 -1256.7419 -946.1085 -148.4046 33.4171 28.7122 4.5961 -43.5523 -20.7786 -792.5331 -766.2703 -302.2855 -21.6407 4.2690 24.9492 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.4986141 7.265E-9 9.786E-6 -5.0818854,-0.9772701,6.0591555,10.2703,9.0435946,-3.5351736 C01 [X(B1F3H17O9)] -0.8770715 0.1655869 1.3095948 0.000024728 -0.000015707 -0.000001484 -0.000002661 0.000012901 0.000011827 -0.000014271 -0.000003088 -0.000001296 0.000005360 0.000000873 -0.000016108 -0.000005120 -0.000011823 0.000012495 -0.000009143 -0.000001559 -0.000012366 -0.000013550 -0.000009599 0.000011627 -0.000000896 0.000001774 0.000015121 -0.000008839 -0.000000584 -0.000003069 0.000006546 -0.000022595 0.000002697 -0.000003874 0.000008491 -0.000002134 -0.000006980 0.000007070 0.000007492 0.000015293 -0.000003661 0.000000912 0.000005008 0.000012195 -0.000002796 0.000000779 -0.000001134 0.000004064 0.000000659 -0.000001430 -0.000011896 0.000004862 0.000002568 0.000004577 0.000003544 0.000005225 -0.000012424 0.000001746 -0.000001669 0.000004925 0.000006023 0.000015990 0.000026973 -0.000006791 -0.000001720 -0.000037485 -0.000001559 0.000014900 -0.000010926 -0.000000301 -0.000010781 0.000003766 0.000005945 0.000010471 0.000010744 -0.000007826 0.000013794 -0.000006991 0.000002614 -0.000007149 0.000005559 0.000005604 -0.000009550 -0.000000326 -0.000003409 0.000003878 -0.000007015 -0.000001012 0.000002030 0.000007165 -0.000002477 -0.000010111 -0.000003628 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8251,-.8599,.1414;-2.1646,-.7421,.6562;.0767,-.6742,1.261;-.6418,-2.1658,-.3429;-.5625,.1531,-.8501;-1.3729,.6496,-1.084;-2.1812,.2323,2.2404;2.6226,1.6364,-.6674;1.0036,-2.8953,-1.1873;1.487,-.3742,-2.8078;2.1757,.1702,-2.3768;-1.6787,3.0721,1.1566;-.7484,2.9696,.8851;.6891,-.1886,-2.2806;-1.7732,2.4353,1.8898;3.2545,1.0179,-1.0663;3.2486,.2552,-.4505;-1.8343,.8195,2.9335;-.9323,.4889,3.0212;1.8991,-2.8197,-1.5471;1.8237,-2.049,-2.1523;.923,2.0693,.3883;1.1783,1.5974,1.1887;.4203,1.3818,-.116;-2.9277,1.6454,-.9008;-3.3152,.9187,-.3991;-2.5858,2.2592,-.2135;2.8422,-1.2546,.5665;1.9639,-1.1232,.9528;2.67,-1.9107,-.1442; Gaussian 16 GINC-BELVIS14 LAMSABHI Optimization acidity/ CONF27 gas EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8251,-.8599,.1414;-2.1646,-.7421,.6562;.0767,-.6742,1.261;-.6418,-2.1658,-.3429;-.5625,.1531,-.8501;-1.3729,.6496,-1.084;-2.1812,.2323,2.2404;2.6226,1.6364,-.6674;1.0036,-2.8953,-1.1873;1.487,-.3742,-2.8078;2.1757,.1702,-2.3768;-1.6787,3.0721,1.1566;-.7484,2.9696,.8851;.6891,-.1886,-2.2806;-1.7732,2.4353,1.8898;3.2545,1.0179,-1.0663;3.2486,.2552,-.4505;-1.8343,.8195,2.9335;-.9323,.4889,3.0212;1.8991,-2.8197,-1.5471;1.8237,-2.049,-2.1523;.923,2.0693,.3883;1.1783,1.5974,1.1887;.4203,1.3818,-.116;-2.9277,1.6454,-.9008;-3.3152,.9187,-.3991;-2.5858,2.2592,-.2135;2.8422,-1.2546,.5665;1.9639,-1.1232,.9528;2.67,-1.9107,-.1442; Optimization acidity/ CONF27 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 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 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 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 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 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/9H2O/9Agua-BF3/acidity/gas/CONF27/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 R30 R31 R32 R33 R34 1 1 1 1 2 3 4 5 5 5 6 7 8 8 9 10 10 10 11 12 12 12 15 16 17 18 20 20 22 22 25 25 28 28 2 3 4 5 7 29 9 6 14 24 25 18 16 22 20 11 14 21 16 13 15 27 18 17 28 19 21 30 23 24 26 27 29 30 1.4398 1.4496 1.4048 1.4416 1.8599 1.9642 1.9881 0.9787 1.9312 1.7362 1.8554 0.9724 0.97 2.047 0.9681 0.978 0.9742 1.8297 1.8973 0.9745 0.9758 1.8332 1.9246 0.9803 1.8652 0.9647 0.9828 1.8409 0.9636 0.9898 0.9644 0.9829 0.9685 0.9825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 4 1 1 1 1 1 1 6 6 14 5 2 16 4 11 11 14 10 13 13 15 5 8 8 11 7 7 15 9 9 21 10 8 8 23 6 6 26 17 17 29 3 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 6 7 8 9 10 10 10 11 12 12 12 14 16 16 16 18 18 18 20 20 20 21 22 22 22 25 25 25 28 28 28 29 3 4 5 4 5 5 7 29 9 6 14 24 14 24 24 25 18 22 20 14 21 21 16 15 27 27 10 11 17 17 15 19 19 21 30 30 20 23 24 24 26 27 27 29 30 30 28 106.9798 108.7066 110.971 107.7081 109.1398 113.1038 110.8409 116.5661 126.5497 111.7159 120.2081 108.0353 116.7041 102.1677 94.1002 160.474 156.972 152.5967 153.4806 103.4193 102.8279 97.5437 162.4671 103.4847 102.5652 102.956 164.8871 101.4479 103.5219 94.7519 97.57 101.0333 107.8983 102.6603 98.2076 96.5577 162.2636 96.0199 90.6889 102.5689 89.0591 96.4709 104.2733 107.7751 100.6214 102.7211 164.7885 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 12 16 5 12 20 12 16 5 12 20 15 17 24 27 30 15 17 24 27 30 18 28 22 25 28 18 28 22 25 28 5 5 11 1 1 5 5 11 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 163.5215 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.3273 185.4733 166.35 163.9088 181.6131 176.3223 182.6656 180.7978 186.543 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3 4 5 2 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 14 24 1 6 24 1 1 6 6 14 14 5 5 2 2 22 22 16 16 4 4 14 21 11 21 11 14 10 10 13 13 27 27 13 13 15 15 8 8 11 11 9 30 9 9 21 21 17 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 9 9 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 16 16 16 16 20 20 20 20 20 20 28 28 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 7 29 9 6 6 6 14 14 14 22 22 22 22 22 22 25 25 18 18 16 16 22 22 20 20 11 11 14 14 21 21 16 16 18 18 18 18 25 25 25 25 28 28 28 28 21 21 28 28 28 28 29 29 7 7 7 29 29 29 9 9 9 6 14 24 6 14 24 6 14 24 18 28 20 25 25 25 10 10 10 8 23 8 23 8 23 26 27 15 19 11 17 23 24 21 30 16 16 5 5 20 20 8 17 7 19 7 19 6 26 6 26 29 30 29 30 10 10 17 29 17 29 3 3 22.911 138.9614 -96.0471 168.4209 51.7083 -71.4417 179.2135 -65.2063 55.4849 -8.1478 -150.4825 103.4615 -125.798 91.8673 -14.1886 114.3276 -28.0072 -134.0631 13.8756 34.7522 -6.055 51.7786 -164.4578 -63.4852 -64.1488 155.3052 49.4859 110.6583 13.7994 -132.2977 130.8434 -13.3368 -110.1957 -61.695 42.5637 68.2696 -41.7159 64.023 -33.7721 58.9129 -43.8022 -49.0046 49.6606 42.9239 -58.1894 -40.5761 64.6034 70.2474 -35.4317 -67.7449 37.1009 -94.122 8.2408 9.3635 111.7262 26.8442 115.5936 -78.8679 9.8814 21.2391 126.803 -79.9507 25.6131 54.0829 -45.8854 -117.5958 -9.1523 -14.6496 93.7939 42.3374 -63.3745 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00033 0.00037 0.00057 0.00064 0.00071 0.00091 0.00116 0.00161 0.00268 0.00285 0.00342 0.00387 0.00420 0.00505 0.00541 0.00595 0.00688 0.00712 0.00786 0.00845 0.00866 0.00940 0.01025 0.01055 0.01124 0.01156 0.01223 0.01304 0.01366 0.01445 0.01559 0.01585 0.01609 0.01741 0.01803 0.01890 0.01986 0.02040 0.02086 0.02224 0.02252 0.02308 0.02403 0.02527 0.02863 0.04028 0.04316 0.04795 0.04867 0.05277 0.05460 0.06009 0.06717 0.06812 0.07608 0.07952 0.08754 0.08951 0.09200 0.10634 0.11511 0.18961 0.21304 0.24451 0.34814 0.37945 0.40423 0.42252 0.42351 0.43235 0.45405 0.45691 0.45939 0.46209 0.47489 0.47985 0.48376 0.49404 0.50542 0.50974 0.52983 0.53160 0.53500 Angle between quadratic step and forces= 72.38 degrees. 1 2 3 0.00074022 0.00000134 0.00000000 0.00000152 0.00000024 0.00000024 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 R30 R31 R32 R33 R34 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 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.72086 2.73936 2.65468 2.72417 3.51468 3.71178 3.75701 1.84956 3.64951 3.28102 3.50627 1.83751 1.83312 3.86830 1.82942 1.84812 1.84093 3.45765 3.58544 1.84146 1.84391 3.46431 3.63690 1.85251 3.52464 1.82302 1.85731 3.47871 1.82096 1.87050 1.82244 1.85740 1.83014 1.85658 1.86715 1.89729 1.93681 1.87986 1.90485 1.97403 1.93454 2.03446 2.20871 1.94981 2.09803 1.88557 2.03687 1.78316 1.64236 2.80080 2.73968 2.66332 2.67874 1.80501 1.79469 1.70246 2.83559 1.80615 1.79010 1.79692 2.87782 1.77060 1.80680 1.65373 1.70292 1.76336 1.88318 1.79176 1.71405 1.68525 2.83203 1.67586 1.58282 1.79016 1.55437 1.68373 1.81991 1.88103 1.75617 1.79282 2.87610 2.85399 2.92041 3.23712 2.90336 2.86075 3.16975 3.07740 3.18812 3.15552 3.25579 0.39987 2.42533 -1.67634 2.93950 0.90248 -1.24689 3.12787 -1.13806 0.96839 -0.14221 -2.62642 1.80574 -2.19559 1.60339 -0.24764 1.99539 -0.48882 -2.33984 0.24217 0.60654 -0.10568 0.90371 -2.87033 -1.10803 -1.11961 2.71059 0.86369 1.93135 0.24085 -2.30903 2.28365 -0.23277 -1.92328 -1.07678 0.74288 1.19153 -0.72808 1.11741 -0.58943 1.02822 -0.76449 -0.85529 0.86674 0.74916 -1.01560 -0.70819 1.12754 1.22605 -0.61840 -1.18237 0.64753 -1.64274 0.14383 0.16342 1.94999 0.46852 2.01749 -1.37651 0.17246 0.37069 2.21313 -1.39540 0.44703 0.94392 -0.80085 -2.05243 -0.15974 -0.25568 1.63701 0.73893 -1.10609 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00002 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 0.00001 0.00000 0.00001 -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 0.00000 0.00001 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 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00004 0.00003 0.00000 0.00208 0.00037 -0.00136 -0.00003 0.00092 0.00054 0.00090 -0.00007 0.00001 0.00014 0.00002 0.00000 -0.00001 -0.00001 0.00025 0.00002 -0.00000 0.00073 0.00017 0.00000 0.00006 0.00005 0.00001 -0.00095 0.00002 -0.00004 0.00004 -0.00004 -0.00001 0.00006 -0.00004 0.00002 0.00001 0.00008 0.00001 -0.00007 0.00071 0.00012 -0.00037 0.00002 0.00019 0.00031 -0.00062 0.00025 0.00002 -0.00089 -0.00335 -0.00019 0.00052 -0.00013 0.00034 -0.00005 -0.00024 0.00001 0.00013 -0.00021 -0.00003 0.00047 -0.00012 0.00005 0.00054 -0.00020 -0.00088 0.00004 0.00027 0.00076 -0.00103 -0.00022 0.00008 -0.00001 -0.00117 -0.00035 -0.00009 0.00061 -0.00004 -0.00001 -0.00046 0.00003 -0.00032 -0.00016 0.00034 0.00044 -0.00005 0.00018 0.00004 -0.00036 -0.00001 -0.00036 -0.00029 -0.00036 0.00081 0.00078 0.00081 -0.00000 -0.00000 0.00002 -0.00051 0.00031 -0.00003 -0.00048 0.00035 0.00000 -0.00054 0.00029 -0.00006 -0.00051 -0.00352 0.00030 0.00009 -0.00039 -0.00042 0.00075 0.00137 0.00121 0.00041 0.00063 0.00069 0.00092 0.00011 0.00034 0.00069 0.00046 0.00106 0.00188 -0.00013 -0.00029 0.00016 0.00017 -0.00167 -0.00081 -0.00006 -0.00007 -0.00143 -0.00112 -0.00125 -0.00117 0.00026 0.00021 -0.00248 -0.00260 -0.00237 -0.00250 -0.00033 -0.00152 -0.00037 -0.00156 -0.00011 -0.00001 -0.00059 -0.00050 0.00176 0.00128 0.00014 0.00080 0.00028 0.00095 0.00298 0.00283 0.00005 -0.00004 0.00002 0.00000 0.00208 0.00037 -0.00136 -0.00003 0.00092 0.00054 0.00091 -0.00007 0.00001 0.00014 0.00002 0.00000 -0.00001 -0.00001 0.00025 0.00002 -0.00000 0.00073 0.00017 0.00000 0.00006 0.00005 0.00001 -0.00095 0.00002 -0.00004 0.00004 -0.00004 -0.00001 0.00006 -0.00004 0.00002 0.00001 0.00008 0.00001 -0.00007 0.00071 0.00012 -0.00037 0.00002 0.00019 0.00031 -0.00062 0.00025 0.00002 -0.00089 -0.00335 -0.00019 0.00052 -0.00013 0.00034 -0.00005 -0.00024 0.00001 0.00013 -0.00021 -0.00003 0.00047 -0.00012 0.00005 0.00054 -0.00020 -0.00088 0.00004 0.00027 0.00076 -0.00103 -0.00022 0.00008 -0.00001 -0.00117 -0.00035 -0.00009 0.00061 -0.00004 -0.00001 -0.00046 0.00003 -0.00032 -0.00016 0.00034 0.00044 -0.00005 0.00018 0.00004 -0.00036 -0.00001 -0.00036 -0.00029 -0.00036 0.00081 0.00078 0.00081 -0.00000 -0.00000 0.00002 -0.00051 0.00031 -0.00003 -0.00048 0.00035 0.00000 -0.00054 0.00029 -0.00006 -0.00051 -0.00352 0.00030 0.00009 -0.00039 -0.00042 0.00075 0.00137 0.00121 0.00041 0.00063 0.00069 0.00092 0.00011 0.00034 0.00069 0.00046 0.00105 0.00188 -0.00013 -0.00029 0.00016 0.00017 -0.00168 -0.00081 -0.00006 -0.00007 -0.00143 -0.00112 -0.00125 -0.00117 0.00026 0.00021 -0.00248 -0.00260 -0.00237 -0.00250 -0.00033 -0.00152 -0.00037 -0.00156 -0.00011 -0.00001 -0.00059 -0.00050 0.00176 0.00128 0.00014 0.00080 0.00028 0.00095 0.00298 0.00283 2.72091 2.73932 2.65470 2.72417 3.51676 3.71215 3.75565 1.84953 3.65043 3.28157 3.50717 1.83744 1.83313 3.86843 1.82944 1.84812 1.84092 3.45765 3.58569 1.84148 1.84391 3.46504 3.63706 1.85252 3.52469 1.82307 1.85732 3.47775 1.82098 1.87045 1.82247 1.85736 1.83013 1.85664 1.86711 1.89730 1.93682 1.87994 1.90486 1.97396 1.93525 2.03458 2.20834 1.94983 2.09821 1.88588 2.03625 1.78341 1.64238 2.79991 2.73632 2.66312 2.67926 1.80488 1.79503 1.70241 2.83534 1.80616 1.79023 1.79671 2.87780 1.77107 1.80667 1.65379 1.70345 1.76317 1.88230 1.79180 1.71431 1.68601 2.83100 1.67564 1.58290 1.79016 1.55320 1.68338 1.81982 1.88164 1.75613 1.79281 2.87564 2.85402 2.92009 3.23696 2.90369 2.86119 3.16970 3.07758 3.18816 3.15516 3.25578 0.39951 2.42505 -1.67670 2.94031 0.90326 -1.24608 3.12786 -1.13807 0.96842 -0.14272 -2.62610 1.80571 -2.19607 1.60373 -0.24764 1.99485 -0.48853 -2.33990 0.24167 0.60302 -0.10537 0.90379 -2.87072 -1.10845 -1.11886 2.71196 0.86490 1.93176 0.24148 -2.30834 2.28457 -0.23266 -1.92294 -1.07609 0.74334 1.19258 -0.72620 1.11728 -0.58972 1.02839 -0.76432 -0.85697 0.86593 0.74911 -1.01566 -0.70962 1.12643 1.22480 -0.61957 -1.18211 0.64775 -1.64522 0.14122 0.16105 1.94749 0.46819 2.01597 -1.37688 0.17091 0.37059 2.21312 -1.39600 0.44653 0.94568 -0.79957 -2.05229 -0.15894 -0.25540 1.63796 0.74191 -1.10326 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.004528 0.000741 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.055794e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1081.2424922520 30 30 30 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) -0.0349565419 0.000000 1.439818 0.000000 1.449609 2.322389 0.000000 1.404794 2.311695 2.305131 0.000000 1.441569 2.374213 2.355803 2.375050 0.000000 2.019942 2.364713 3.058243 3.001694 0.978745 0.000000 2.727216 1.859887 2.622757 3.846269 3.489595 3.446565 0.000000 4.332647 5.506846 3.941924 5.021737 3.518273 4.136568 5.788107 0.000000 3.041800 4.251155 3.433223 1.988125 3.443765 4.269080 5.627969 4.840235 0.000000 3.778795 5.046657 4.316737 3.717167 2.882934 3.492697 6.269571 3.148573 3.035725 0.000000 4.050502 5.372959 4.283918 4.187063 3.135072 3.807039 6.348522 2.295962 3.490831 0.977981 0.000000 4.149714 3.877458 4.138489 5.546111 3.713919 3.313966 3.080860 4.887605 6.949757 6.133129 5.980103 0.000000 3.901832 3.979267 3.754916 5.281271 3.313345 3.106443 3.373774 3.943498 6.462376 5.460418 5.198742 0.974459 0.000000 2.934162 4.132159 3.626791 3.071702 1.931238 2.527145 5.371658 3.109808 2.936077 0.974178 1.532214 5.296485 4.697060 0.000000 3.848945 3.430832 3.672401 5.237855 3.765798 3.491774 2.267710 5.147846 6.752423 6.371038 6.239232 0.975755 1.531375 5.508175 0.000000 4.650568 5.952371 4.286952 5.083353 3.919737 4.642095 6.410749 0.970044 4.516061 2.845174 1.897331 5.787664 4.862143 3.084007 6.002123 0.000000 4.264856 5.614425 3.722105 4.583470 3.833410 4.681414 6.060024 1.531888 3.938147 3.009405 2.206588 5.898809 5.012805 3.177585 5.953888 0.980308 0.000000 3.411010 2.780907 2.946243 4.590074 4.046876 4.047481 0.972369 5.787708 6.231776 6.739360 6.685850 2.873347 3.161992 5.879683 1.924563 6.475648 6.132397 0.000000 3.181862 2.937127 2.338613 4.295210 3.903391 4.131906 1.495056 5.249705 5.736936 6.369885 6.236909 3.272160 3.278824 5.585408 2.403284 5.875103 5.439429 0.964699 0.000000 3.756760 5.068015 3.976181 2.886896 3.922149 4.791335 6.348913 4.599323 0.968087 2.781999 3.115141 7.404339 6.814792 2.987438 7.274175 4.098212 3.532501 6.874472 6.311358 0.000000 3.700199 5.050021 4.073483 3.060520 3.498495 4.317697 6.367081 4.052786 1.523236 1.829712 2.258070 7.031486 6.405359 2.182860 7.027523 3.554203 3.199342 6.890257 6.387665 0.982845 0.000000 3.420121 4.184356 3.000762 4.573775 2.722574 3.074865 4.054717 2.047014 5.209301 4.062536 3.580699 2.892192 1.962432 3.503670 3.107772 2.942279 3.066414 3.955138 3.587765 5.347978 4.922045 0.000000 3.339006 4.114772 2.525626 4.451990 3.045220 3.545777 3.775643 2.352137 5.085351 4.467106 3.967926 3.215319 2.384850 3.932564 3.147253 3.119539 2.962212 3.567266 3.006888 5.245471 4.987527 0.963611 0.000000 2.577299 3.433459 2.498250 3.710111 1.736242 2.165371 3.693432 2.284457 4.447680 3.386348 3.108109 2.980328 2.211180 2.687696 3.153517 3.011334 3.062761 3.833935 3.531126 4.678410 4.229260 0.989823 1.524276 0.000000 3.432742 2.950763 4.368125 4.479066 2.797090 1.855437 3.524361 5.555198 6.012974 5.215894 5.513566 2.797939 3.113268 4.283590 3.121570 6.216196 6.346878 4.071794 4.549870 6.607095 6.147494 4.082887 4.607398 3.448875 0.000000 3.107384 2.279415 4.098524 4.082151 2.892514 2.077001 2.953589 5.986986 5.815478 5.525820 5.883960 3.120217 3.527606 4.560786 3.149097 6.604235 6.597466 3.648122 4.190594 6.517868 6.187870 4.461687 4.813884 3.774730 0.964392 0.000000 3.599271 3.153023 4.227021 4.834922 2.989077 2.195400 3.208307 5.265074 6.356218 5.500315 5.631653 1.833235 2.255569 4.581480 2.261626 6.031361 6.173560 3.541300 4.041169 6.905696 6.462515 3.565144 4.070972 3.133059 0.982894 1.537379 0.000000 3.712907 5.033702 2.909841 3.714254 3.947222 4.910938 5.499714 3.150914 3.024674 3.741343 3.337219 6.285432 5.553168 3.725291 6.055440 2.828461 1.865158 5.636871 4.828251 2.793987 3.010068 3.842257 3.359944 3.644416 6.622310 6.600662 6.512923 0.000000 2.916540 4.156565 1.964189 3.091196 3.355903 4.292493 4.547154 3.267093 2.939886 3.864002 3.578204 5.559691 4.910393 3.599027 5.244677 3.213509 2.349388 4.703567 3.907033 3.021903 3.243249 3.404963 2.841500 3.130457 5.918505 5.819380 5.787935 0.968467 0.000000 3.660826 5.037794 3.198258 3.327587 3.899612 4.876853 5.814866 3.585740 2.198808 3.294707 3.091715 6.740286 6.046687 3.384310 6.539659 3.125457 2.262641 6.100433 5.362314 1.840852 2.183568 4.379003 4.038357 3.987779 6.674814 6.625176 6.709431 0.982460 1.523876 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2987,-1.2156,-.0004;1.6054,-1.818,.0527;.1543,-.6333,-1.3201;-.6688,-2.2259,.129;.1686,-.1774,.9912;.9362,-.158,1.5981;2.7418,-1.045,-1.2004;-1.5111,2.72,-.0869;-2.6416,-1.9805,.1479;-2.4823,.487,1.9091;-2.576,1.2919,1.3615;3.2615,1.6872,.1249;2.3799,2.0849,.0059;-1.5573,.2197,1.7616;3.3344,1.0668,-.6247;-2.4615,2.5265,-.0746;-2.5662,1.8475,-.7739;3.0419,-.3875,-1.8508;2.2221,-.2125,-2.3282;-3.4478,-1.4446,.1551;-3.272,-.8007,.8766;.4495,2.185,-.3327;.3584,1.8829,-1.2432;.3004,1.355,.1855;2.6918,-.1056,2.1961;2.8523,-.9451,1.7494;3.0061,.5725,1.5577;-2.5518,.3084,-1.8274;-1.6489,-.0418,-1.8267;-3.0274,-.3183,-1.2389; 0.6316481 0.3595129 0.3242435 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= 388 RedAO= T EigKep= 1.25D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49861408901 -1012.49861409 1 1.009392106189e+03 -4.579037427687e+03 1.475939171699e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9347 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= 90 IRICut= 225 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= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.69% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.70D+01 1.17D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 3.88D+00 2.40D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 3.74D-02 2.48D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.33D-04 1.22D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.44D-07 4.48D-05. 70 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 2.62D-10 1.35D-06. 8 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.19D-13 4.72D-08. 2 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 2.58D-16 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 530 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.838 1.433 93.902 0.446 -1.229 90.761 115.076 0.229 113.757 0.689 -1.368 111.767 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16461.599S Tue Aug 1 20:18:48 2023 -24.54498 -24.54213 -24.53241 -19.03711 -19.03386 -19.02183 -19.01749 -19.01001 -19.00451 -19.00104 -18.99931 -18.99469 -6.75182 -1.09302 -1.05235 -1.04706 -0.92981 -0.92708 -0.91547 -0.90369 -0.90219 -0.89426 -0.88942 -0.88741 -0.87482 -0.46970 -0.44559 -0.44115 -0.43131 -0.42601 -0.42382 -0.41443 -0.40953 -0.40689 -0.40185 -0.39059 -0.38870 -0.34134 -0.33309 -0.32120 -0.31325 -0.30940 -0.29999 -0.29873 -0.29130 -0.28778 -0.28414 -0.28062 -0.27428 -0.26751 -0.26280 -0.24786 -0.23089 -0.22761 -0.22165 -0.21302 -0.20913 -0.20618 -0.19836 -0.19591 -0.18735 0.08175 0.11356 0.12196 0.12683 0.16744 0.17180 0.17841 0.18247 0.18950 0.21477 0.22129 0.22151 0.22691 0.22835 0.23181 0.24372 0.24655 0.25239 0.25834 0.27243 0.27423 0.27746 0.27977 0.28728 0.29071 0.29356 0.29911 0.30729 0.31132 0.31483 0.31797 0.32510 0.32651 0.33320 0.33659 0.33776 0.34749 0.34928 0.35416 0.35669 0.36482 0.37003 0.37344 0.37592 0.38271 0.38486 0.38893 0.39388 0.40330 0.40756 0.41742 0.42181 0.43108 0.44466 0.44665 0.46078 0.46890 0.47644 0.48490 0.49458 0.50368 0.51723 0.53508 0.55913 0.56720 0.57489 0.58104 0.59610 0.60146 0.60888 0.61387 0.62365 0.63420 0.63918 0.64492 0.65012 0.65689 0.67049 0.67163 0.68261 0.69521 0.69824 0.70452 0.71066 0.72169 0.73039 0.74897 0.75522 0.76466 0.77186 0.78592 0.81482 0.84653 0.91858 1.04853 1.05541 1.05891 1.07085 1.07639 1.07911 1.08776 1.09079 1.11028 1.11555 1.12248 1.12560 1.13053 1.13765 1.14668 1.15458 1.16440 1.16682 1.17017 1.17568 1.18843 1.19694 1.21678 1.22664 1.23887 1.25521 1.26040 1.29776 1.31528 1.34975 1.36192 1.36743 1.37764 1.39045 1.40744 1.41580 1.41977 1.42540 1.44622 1.45380 1.46035 1.47303 1.47815 1.48940 1.49334 1.50216 1.50686 1.51677 1.52214 1.52955 1.53608 1.54242 1.56377 1.56687 1.57160 1.57479 1.57986 1.60458 1.61406 1.62518 1.63945 1.64671 1.65153 1.66305 1.66676 1.67884 1.69392 1.70556 1.72397 1.74541 1.77074 1.78108 1.80199 1.81069 1.81989 1.82825 1.85294 1.87180 1.87716 1.89233 1.91165 1.91434 1.92599 1.95691 2.13157 2.14048 2.14159 2.19501 2.22656 2.24151 2.27295 2.28926 2.31377 2.31703 2.34991 2.36428 2.36637 2.38750 2.39123 2.41038 2.43460 2.46306 2.47354 2.48714 2.50227 2.54684 2.61298 2.66032 2.67826 2.72146 2.73037 2.75838 2.78312 2.79340 2.79777 2.81302 2.85398 2.86299 2.86851 2.87732 2.89718 2.90909 2.92971 2.98334 3.16202 3.19962 3.20798 3.21071 3.21943 3.22225 3.22735 3.23610 3.24544 3.24859 3.25602 3.26254 3.26751 3.27274 3.27526 3.28911 3.30862 3.33144 3.36814 3.43366 3.44371 3.45038 3.46004 3.46842 3.47635 3.48126 3.50142 3.65211 3.77540 3.78400 3.79816 3.82081 3.84439 3.85175 3.87241 3.89872 3.90900 3.91136 3.93617 3.93998 3.94480 3.95798 3.98772 3.99682 4.00194 4.01576 4.02586 4.03368 4.03583 4.04727 4.05042 4.05797 4.07531 4.08766 4.20544 4.31788 4.32992 4.45344 4.75410 4.77164 5.11593 5.13339 5.13491 5.14644 5.16340 5.17777 5.20591 5.25856 5.28899 5.44179 5.46697 5.47613 5.49864 5.50116 5.53423 5.56743 5.57318 5.61787 5.69484 5.74059 5.75652 5.76881 5.78575 5.78805 5.79541 5.81353 5.86006 6.44939 6.48895 6.50613 6.53486 6.54851 6.59180 6.64411 6.72988 6.77811 14.67467 49.98874 50.00316 50.02197 50.02401 50.03775 50.03978 50.04770 50.07430 50.09664 66.94568 66.96024 66.97463 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 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.180745 -0.506445 -0.588350 -0.394228 -1.103102 0.430898 0.277720 0.341595 0.285305 -0.706776 0.369659 -0.709827 0.356457 0.347887 0.365883 -0.705359 0.365977 -0.551487 0.254073 -0.668692 0.364838 -0.729267 0.260138 0.454256 -0.636160 0.261500 0.409971 -0.669326 0.273065 0.369054 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 1.180745 -0.506445 -0.588350 -0.394228 -0.672204 0.010771 0.012513 0.002212 -0.019694 -0.018549 -0.014873 0.035311 -0.027207 -1.00000 1.30150552e+00 -3.52228505e-01 -8.32905815e-01 1.01837957e+02 1.43288320e+00 9.39022591e+01 4.45988550e-01 -1.22895547e+00 9.07610415e+01 -3.5869 0.0006 0.0008 0.0012 2.8141 4.1155 34.5298 47.3536 56.3211 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 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.5269 47.3495 56.3153 59.7504 67.8052 70.6256 84.6659 88.3169 101.5207 110.6028 120.8557 139.6834 142.4634 147.3478 179.7109 184.6405 191.3947 202.0685 205.8931 224.4732 226.9945 229.0171 239.2275 243.9052 247.7759 347.8407 360.7269 364.9076 399.3297 416.3377 455.2291 468.9843 483.8378 489.7860 505.5567 510.0092 516.1530 524.8365 529.7689 553.5759 579.8053 634.2200 646.4252 666.9734 669.6272 702.9520 734.9203 753.5073 767.2221 804.8530 828.7435 839.0540 881.8717 913.9135 991.6686 1031.1458 1048.4366 1102.4928 1302.5682 1681.4161 1699.8134 1708.2095 1712.7636 1717.5718 1723.8318 1727.1569 1732.0607 3326.7881 3430.7136 3454.5996 3502.6477 3527.2692 3540.0604 3579.4028 3606.2452 3647.3425 3656.5567 3700.1288 3725.6272 3761.6995 3779.0095 3836.6778 3843.4119 3853.3977 5.9525 7.8401 6.6345 4.9200 7.1617 6.9172 7.7130 7.8075 5.3800 6.5408 4.6898 6.9762 6.0911 6.5877 7.7814 7.0432 6.2035 4.3146 7.2705 5.3304 1.9010 7.1284 6.9810 7.4424 6.6605 1.2941 3.8392 4.1438 1.1953 1.2734 1.0870 1.1380 1.1607 1.0855 1.7247 3.8733 2.4512 1.2417 1.5762 1.1819 1.0344 1.0601 1.0731 1.0782 1.0778 1.1741 2.4726 1.3114 1.1149 1.0932 1.0433 1.0651 1.0794 4.3667 2.9112 1.2030 1.3327 5.5350 1.2027 1.0786 1.0731 1.0732 1.0727 1.0724 1.0752 1.0701 1.0741 1.0661 1.0621 1.0625 1.0627 1.0616 1.0672 1.0585 1.0515 1.0745 1.0730 1.0594 1.0677 1.0657 1.0658 1.0666 1.0676 1.0649 0.0042 0.0104 0.0124 0.0103 0.0194 0.0203 0.0326 0.0359 0.0327 0.0471 0.0404 0.0802 0.0728 0.0843 0.1481 0.1415 0.1339 0.1038 0.1816 0.1582 0.0577 0.2203 0.2354 0.2609 0.2409 0.0923 0.2943 0.3251 0.1123 0.1300 0.1327 0.1475 0.1601 0.1534 0.2597 0.5936 0.3848 0.2015 0.2606 0.2134 0.2049 0.2512 0.2642 0.2826 0.2847 0.3418 0.7869 0.4387 0.3867 0.4172 0.4222 0.4418 0.4946 2.1489 1.6868 0.7536 0.8631 3.9639 1.2023 1.7966 1.8269 1.8451 1.8540 1.8639 1.8825 1.8808 1.8986 6.9519 7.3649 7.4708 7.6814 7.7821 7.8798 7.9905 8.0569 8.4221 8.4529 8.5458 8.7317 8.8852 8.9677 9.2503 9.2914 9.3164 4.8172 0.3548 1.2634 9.9377 0.8711 0.3875 5.2879 0.9107 11.4632 3.1994 0.9881 7.4543 0.9101 3.3668 2.0344 11.7492 6.0561 28.2106 16.1962 30.4934 10.7252 35.4950 21.4949 40.3147 13.0062 77.3245 33.5894 19.9852 7.9893 71.7923 53.6488 24.8719 3.4681 16.8597 43.3904 11.4249 5.9890 1.3978 44.1174 3.9668 34.8461 31.9552 25.8330 204.8965 272.1628 248.1846 48.1069 87.9822 259.0661 348.4297 257.3145 291.1484 125.2744 390.7677 238.1757 128.3190 104.5574 425.4842 123.4173 48.6624 51.4889 77.3110 148.3528 135.8572 177.3864 32.7348 92.3299 457.8285 113.9732 620.0795 942.7198 621.4268 727.1061 308.3861 336.4655 130.5327 684.2580 324.6814 166.4078 140.3740 350.0708 75.1460 48.7334 56.7424 -0.02 0.02 -0.08 -0.00 0.04 -0.14 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.4986141 1.935E-9 9.788E-6 0.232256 0.257016 -1012.2415981 -1012.2406539 -1012.319729 -5.0818854,-0.9772717,6.0591572,10.2703007,9.0435938,-3.5351726 C01 [X(B1F3H17O9)] -0.8770722 0.165587 1.309595 1.7720064 -0.1010748 -0.1251736 -0.072627 1.9559667 0.0129715 -0.0828248 -0.0514351 1.7036219 -1.0403775 0.0980206 0.2645754 0.057288 -0.5745083 -0.0578736 0.2447074 -0.0656352 -0.6960122 -0.8412251 0.0242826 -0.18172 0.0227022 -0.5380471 -0.0518771 -0.2095966 -0.0548861 -0.821303 -0.567224 0.1207672 0.1004585 0.1465575 -1.0833958 -0.2459095 0.1012134 -0.1940643 -0.5423405 -0.9792722 -0.0055907 0.0779164 0.0270181 -1.1281581 0.1002554 0.0498209 0.1629716 -0.9702418 0.6287129 -0.2605133 0.0155036 -0.2809581 0.4429979 0.004054 0.045036 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#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF27 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 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 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 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 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 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 401 A 388 A 388 604 401 61 61 1081.2424922520 30 30 30 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) -0.0349565419 0.000000 1.439818 0.000000 1.449609 2.322389 0.000000 1.404794 2.311695 2.305131 0.000000 1.441569 2.374213 2.355803 2.375050 0.000000 2.019942 2.364713 3.058243 3.001694 0.978745 0.000000 2.727216 1.859887 2.622757 3.846269 3.489595 3.446565 0.000000 4.332647 5.506846 3.941924 5.021737 3.518273 4.136568 5.788107 0.000000 3.041800 4.251155 3.433223 1.988125 3.443765 4.269080 5.627969 4.840235 0.000000 3.778795 5.046657 4.316737 3.717167 2.882934 3.492697 6.269571 3.148573 3.035725 0.000000 4.050502 5.372959 4.283918 4.187063 3.135072 3.807039 6.348522 2.295962 3.490831 0.977981 0.000000 4.149714 3.877458 4.138489 5.546111 3.713919 3.313966 3.080860 4.887605 6.949757 6.133129 5.980103 0.000000 3.901832 3.979267 3.754916 5.281271 3.313345 3.106443 3.373774 3.943498 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4.599323 0.968087 2.781999 3.115141 7.404339 6.814792 2.987438 7.274175 4.098212 3.532501 6.874472 6.311358 0.000000 3.700199 5.050021 4.073483 3.060520 3.498495 4.317697 6.367081 4.052786 1.523236 1.829712 2.258070 7.031486 6.405359 2.182860 7.027523 3.554203 3.199342 6.890257 6.387665 0.982845 0.000000 3.420121 4.184356 3.000762 4.573775 2.722574 3.074865 4.054717 2.047014 5.209301 4.062536 3.580699 2.892192 1.962432 3.503670 3.107772 2.942279 3.066414 3.955138 3.587765 5.347978 4.922045 0.000000 3.339006 4.114772 2.525626 4.451990 3.045220 3.545777 3.775643 2.352137 5.085351 4.467106 3.967926 3.215319 2.384850 3.932564 3.147253 3.119539 2.962212 3.567266 3.006888 5.245471 4.987527 0.963611 0.000000 2.577299 3.433459 2.498250 3.710111 1.736242 2.165371 3.693432 2.284457 4.447680 3.386348 3.108109 2.980328 2.211180 2.687696 3.153517 3.011334 3.062761 3.833935 3.531126 4.678410 4.229260 0.989823 1.524276 0.000000 3.432742 2.950763 4.368125 4.479066 2.797090 1.855437 3.524361 5.555198 6.012974 5.215894 5.513566 2.797939 3.113268 4.283590 3.121570 6.216196 6.346878 4.071794 4.549870 6.607095 6.147494 4.082887 4.607398 3.448875 0.000000 3.107384 2.279415 4.098524 4.082151 2.892514 2.077001 2.953589 5.986986 5.815478 5.525820 5.883960 3.120217 3.527606 4.560786 3.149097 6.604235 6.597466 3.648122 4.190594 6.517868 6.187870 4.461687 4.813884 3.774730 0.964392 0.000000 3.599271 3.153023 4.227021 4.834922 2.989077 2.195400 3.208307 5.265074 6.356218 5.500315 5.631653 1.833235 2.255569 4.581480 2.261626 6.031361 6.173560 3.541300 4.041169 6.905696 6.462515 3.565144 4.070972 3.133059 0.982894 1.537379 0.000000 3.712907 5.033702 2.909841 3.714254 3.947222 4.910938 5.499714 3.150914 3.024674 3.741343 3.337219 6.285432 5.553168 3.725291 6.055440 2.828461 1.865158 5.636871 4.828251 2.793987 3.010068 3.842257 3.359944 3.644416 6.622310 6.600662 6.512923 0.000000 2.916540 4.156565 1.964189 3.091196 3.355903 4.292493 4.547154 3.267093 2.939886 3.864002 3.578204 5.559691 4.910393 3.599027 5.244677 3.213509 2.349388 4.703567 3.907033 3.021903 3.243249 3.404963 2.841500 3.130457 5.918505 5.819380 5.787935 0.968467 0.000000 3.660826 5.037794 3.198258 3.327587 3.899612 4.876853 5.814866 3.585740 2.198808 3.294707 3.091715 6.740286 6.046687 3.384310 6.539659 3.125457 2.262641 6.100433 5.362314 1.840852 2.183568 4.379003 4.038357 3.987779 6.674814 6.625176 6.709431 0.982460 1.523876 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2987,-1.2156,-.0004;1.6054,-1.818,.0527;.1543,-.6333,-1.3201;-.6688,-2.2259,.129;.1686,-.1774,.9912;.9362,-.158,1.5981;2.7418,-1.045,-1.2004;-1.5111,2.72,-.0869;-2.6416,-1.9805,.1479;-2.4823,.487,1.9091;-2.576,1.2919,1.3615;3.2615,1.6872,.1249;2.3799,2.0849,.0059;-1.5573,.2197,1.7616;3.3344,1.0668,-.6247;-2.4615,2.5265,-.0746;-2.5662,1.8475,-.7739;3.0419,-.3875,-1.8508;2.2221,-.2125,-2.3282;-3.4478,-1.4446,.1551;-3.272,-.8007,.8766;.4495,2.185,-.3327;.3584,1.8829,-1.2432;.3004,1.355,.1855;2.6918,-.1056,2.1961;2.8523,-.9451,1.7494;3.0061,.5725,1.5577;-2.5518,.3084,-1.8274;-1.6489,-.0418,-1.8267;-3.0274,-.3183,-1.2389; 0.6316481 0.3595129 0.3242435 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= 388 RedAO= T EigKep= 1.25D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49861408900 -1012.49861409 1 1.009392098752e+03 -4.579037426596e+03 1.475939178044e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT133.300S Tue Aug 1 20:19:05 2023 -24.54498 -24.54213 -24.53241 -19.03711 -19.03386 -19.02183 -19.01749 -19.01001 -19.00451 -19.00104 -18.99931 -18.99469 -6.75182 -1.09302 -1.05235 -1.04706 -0.92981 -0.92708 -0.91547 -0.90369 -0.90219 -0.89426 -0.88942 -0.88741 -0.87482 -0.46970 -0.44559 -0.44115 -0.43131 -0.42601 -0.42382 -0.41443 -0.40953 -0.40689 -0.40185 -0.39059 -0.38870 -0.34134 -0.33309 -0.32120 -0.31325 -0.30940 -0.29999 -0.29873 -0.29130 -0.28778 -0.28414 -0.28062 -0.27428 -0.26751 -0.26280 -0.24786 -0.23089 -0.22761 -0.22165 -0.21302 -0.20913 -0.20618 -0.19836 -0.19591 -0.18735 0.08175 0.11356 0.12196 0.12683 0.16744 0.17180 0.17841 0.18247 0.18950 0.21477 0.22129 0.22151 0.22691 0.22835 0.23181 0.24372 0.24655 0.25239 0.25834 0.27243 0.27423 0.27746 0.27977 0.28728 0.29071 0.29356 0.29911 0.30729 0.31132 0.31483 0.31797 0.32510 0.32651 0.33320 0.33659 0.33776 0.34749 0.34928 0.35416 0.35669 0.36482 0.37003 0.37344 0.37592 0.38271 0.38486 0.38893 0.39388 0.40330 0.40756 0.41742 0.42181 0.43108 0.44466 0.44665 0.46078 0.46890 0.47644 0.48490 0.49458 0.50368 0.51723 0.53508 0.55913 0.56720 0.57489 0.58104 0.59610 0.60146 0.60888 0.61387 0.62365 0.63420 0.63918 0.64492 0.65012 0.65689 0.67049 0.67163 0.68261 0.69521 0.69824 0.70452 0.71066 0.72169 0.73039 0.74897 0.75522 0.76466 0.77186 0.78592 0.81482 0.84653 0.91858 1.04853 1.05541 1.05891 1.07085 1.07639 1.07911 1.08776 1.09079 1.11028 1.11555 1.12248 1.12560 1.13053 1.13765 1.14668 1.15458 1.16440 1.16682 1.17017 1.17568 1.18843 1.19694 1.21678 1.22664 1.23887 1.25521 1.26040 1.29776 1.31528 1.34975 1.36192 1.36743 1.37764 1.39045 1.40744 1.41580 1.41977 1.42540 1.44622 1.45380 1.46035 1.47303 1.47815 1.48940 1.49334 1.50216 1.50686 1.51677 1.52214 1.52955 1.53608 1.54242 1.56377 1.56687 1.57160 1.57479 1.57986 1.60458 1.61406 1.62518 1.63945 1.64671 1.65153 1.66305 1.66676 1.67884 1.69392 1.70556 1.72397 1.74541 1.77074 1.78108 1.80199 1.81069 1.81989 1.82825 1.85294 1.87180 1.87716 1.89233 1.91165 1.91434 1.92599 1.95691 2.13157 2.14048 2.14159 2.19501 2.22656 2.24151 2.27295 2.28926 2.31377 2.31703 2.34991 2.36428 2.36637 2.38750 2.39123 2.41038 2.43460 2.46306 2.47354 2.48714 2.50227 2.54684 2.61298 2.66032 2.67826 2.72146 2.73037 2.75838 2.78312 2.79340 2.79777 2.81302 2.85398 2.86299 2.86851 2.87732 2.89718 2.90909 2.92971 2.98334 3.16202 3.19963 3.20798 3.21071 3.21943 3.22225 3.22735 3.23610 3.24544 3.24859 3.25602 3.26254 3.26751 3.27274 3.27526 3.28911 3.30862 3.33144 3.36814 3.43366 3.44371 3.45038 3.46004 3.46842 3.47635 3.48126 3.50142 3.65211 3.77540 3.78400 3.79816 3.82081 3.84439 3.85175 3.87240 3.89872 3.90900 3.91136 3.93617 3.93998 3.94480 3.95798 3.98772 3.99682 4.00194 4.01576 4.02586 4.03368 4.03583 4.04727 4.05042 4.05797 4.07531 4.08766 4.20544 4.31788 4.32992 4.45344 4.75410 4.77164 5.11593 5.13339 5.13491 5.14644 5.16340 5.17777 5.20591 5.25856 5.28899 5.44179 5.46697 5.47613 5.49864 5.50116 5.53423 5.56743 5.57318 5.61787 5.69484 5.74059 5.75652 5.76881 5.78575 5.78805 5.79541 5.81354 5.86006 6.44939 6.48895 6.50613 6.53486 6.54851 6.59180 6.64411 6.72988 6.77811 14.67467 49.98874 50.00316 50.02197 50.02401 50.03775 50.03978 50.04770 50.07430 50.09664 66.94568 66.96024 66.97463 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 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.180744 -0.506445 -0.588350 -0.394228 -1.103102 0.430898 0.277720 0.341594 0.285305 -0.706776 0.369659 -0.709827 0.356457 0.347887 0.365883 -0.705359 0.365976 -0.551487 0.254074 -0.668691 0.364838 -0.729268 0.260138 0.454256 -0.636160 0.261500 0.409971 -0.669325 0.273065 0.369054 -1.00000 3.3081 -0.8953 -2.1170 4.0283 -137.2536 -105.0916 -100.6540 -2.4463 -1.2344 -3.5190 -22.9206 9.2415 13.6791 -2.4463 -1.2344 -3.5190 27.7597 -32.5411 -31.4044 22.0765 -33.7012 -0.1556 5.4705 -2.6944 -1.3603 -10.0163 -3260.8898 -1256.7419 -946.1085 -148.4046 33.4171 28.7122 4.5961 -43.5524 -20.7786 -792.5330 -766.2703 -302.2855 -21.6407 4.2690 24.9492 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS14 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF27 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4986141 RMSD=2.061e-09 Dipole=-0.8770716,0.1655869,1.3095948 Quadrupole=-5.0818829,-0.9772704,6.0591533,10.2702992,9.0435939,-3.5351742 PG=C01 [X(B1F3H17O9)] 0 -0.8251217204 -0.8598965335 0.1413531046 0 -2.1645550885 -0.7420754329 0.6562430541 0 0.0766818754 -0.6741838535 1.2610074861 0 -0.6418252025 -2.1657893077 -0.3428900782 0 -0.5625412683 0.1531138312 -0.8501015795 0 -1.3729343557 0.6495970406 -1.0840017934 0 -2.1811831997 0.2323240229 2.2403669485 0 2.6225515086 1.6363666556 -0.6673783005 0 1.0035659685 -2.8953455479 -1.1873279724 0 1.4869889502 -0.374243078 -2.8078119569 0 2.1756524918 0.17016695 -2.3767589814 0 -1.678660914 3.0721418272 1.1565742915 0 -0.7484068687 2.9696230475 0.8851181194 0 0.6891398752 -0.1885897933 -2.2805611217 0 -1.7732270258 2.4353170724 1.8897929423 0 3.2544927576 1.0178991095 -1.0662932977 0 3.2486156615 0.2551790912 -0.4504787151 0 -1.8343475827 0.8194952106 2.9335015562 0 -0.932318634 0.4888935948 3.0212001833 0 1.8991307451 -2.8196997098 -1.5470974425 0 1.8237466029 -2.0489944231 -2.1523370221 0 0.9230426381 2.0692938313 0.3883254072 0 1.1783129591 1.5973736902 1.1887472765 0 0.420299854 1.381791885 -0.1159971411 0 -2.927732697 1.6454307506 -0.9007972448 0 -3.3152015697 0.9186648407 -0.399069837 0 -2.585809196 2.2592123096 -0.213453951 0 2.8421862629 -1.2545700207 0.5665198035 0 1.9638648642 -1.1231702866 0.9528011385 0 2.6700127073 -1.9106807659 -0.1441855819 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8251,-.8599,.1414;-2.1646,-.7421,.6562;.0767,-.6742,1.261;-.6418,-2.1658,-.3429;-.5625,.1531,-.8501;-1.3729,.6496,-1.084;-2.1812,.2323,2.2404;2.6226,1.6364,-.6674;1.0036,-2.8953,-1.1873;1.487,-.3742,-2.8078;2.1757,.1702,-2.3768;-1.6787,3.0721,1.1566;-.7484,2.9696,.8851;.6891,-.1886,-2.2806;-1.7732,2.4353,1.8898;3.2545,1.0179,-1.0663;3.2486,.2552,-.4505;-1.8343,.8195,2.9335;-.9323,.4889,3.0212;1.8991,-2.8197,-1.5471;1.8237,-2.049,-2.1523;.923,2.0693,.3883;1.1783,1.5974,1.1887;.4203,1.3818,-.116;-2.9277,1.6454,-.9008;-3.3152,.9187,-.3991;-2.5858,2.2592,-.2135;2.8422,-1.2546,.5665;1.9639,-1.1232,.9528;2.67,-1.9107,-.1442; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF27 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 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 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 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 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 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 401 A 388 A 388 604 401 61 61 1081.2424922520 30 30 30 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) -0.0349565419 0.000000 1.439818 0.000000 1.449609 2.322389 0.000000 1.404794 2.311695 2.305131 0.000000 1.441569 2.374213 2.355803 2.375050 0.000000 2.019942 2.364713 3.058243 3.001694 0.978745 0.000000 2.727216 1.859887 2.622757 3.846269 3.489595 3.446565 0.000000 4.332647 5.506846 3.941924 5.021737 3.518273 4.136568 5.788107 0.000000 3.041800 4.251155 3.433223 1.988125 3.443765 4.269080 5.627969 4.840235 0.000000 3.778795 5.046657 4.316737 3.717167 2.882934 3.492697 6.269571 3.148573 3.035725 0.000000 4.050502 5.372959 4.283918 4.187063 3.135072 3.807039 6.348522 2.295962 3.490831 0.977981 0.000000 4.149714 3.877458 4.138489 5.546111 3.713919 3.313966 3.080860 4.887605 6.949757 6.133129 5.980103 0.000000 3.901832 3.979267 3.754916 5.281271 3.313345 3.106443 3.373774 3.943498 6.462376 5.460418 5.198742 0.974459 0.000000 2.934162 4.132159 3.626791 3.071702 1.931238 2.527145 5.371658 3.109808 2.936077 0.974178 1.532214 5.296485 4.697060 0.000000 3.848945 3.430832 3.672401 5.237855 3.765798 3.491774 2.267710 5.147846 6.752423 6.371038 6.239232 0.975755 1.531375 5.508175 0.000000 4.650568 5.952371 4.286952 5.083353 3.919737 4.642095 6.410749 0.970044 4.516061 2.845174 1.897331 5.787664 4.862143 3.084007 6.002123 0.000000 4.264856 5.614425 3.722105 4.583470 3.833410 4.681414 6.060024 1.531888 3.938147 3.009405 2.206588 5.898809 5.012805 3.177585 5.953888 0.980308 0.000000 3.411010 2.780907 2.946243 4.590074 4.046876 4.047481 0.972369 5.787708 6.231776 6.739360 6.685850 2.873347 3.161992 5.879683 1.924563 6.475648 6.132397 0.000000 3.181862 2.937127 2.338613 4.295210 3.903391 4.131906 1.495056 5.249705 5.736936 6.369885 6.236909 3.272160 3.278824 5.585408 2.403284 5.875103 5.439429 0.964699 0.000000 3.756760 5.068015 3.976181 2.886896 3.922149 4.791335 6.348913 4.599323 0.968087 2.781999 3.115141 7.404339 6.814792 2.987438 7.274175 4.098212 3.532501 6.874472 6.311358 0.000000 3.700199 5.050021 4.073483 3.060520 3.498495 4.317697 6.367081 4.052786 1.523236 1.829712 2.258070 7.031486 6.405359 2.182860 7.027523 3.554203 3.199342 6.890257 6.387665 0.982845 0.000000 3.420121 4.184356 3.000762 4.573775 2.722574 3.074865 4.054717 2.047014 5.209301 4.062536 3.580699 2.892192 1.962432 3.503670 3.107772 2.942279 3.066414 3.955138 3.587765 5.347978 4.922045 0.000000 3.339006 4.114772 2.525626 4.451990 3.045220 3.545777 3.775643 2.352137 5.085351 4.467106 3.967926 3.215319 2.384850 3.932564 3.147253 3.119539 2.962212 3.567266 3.006888 5.245471 4.987527 0.963611 0.000000 2.577299 3.433459 2.498250 3.710111 1.736242 2.165371 3.693432 2.284457 4.447680 3.386348 3.108109 2.980328 2.211180 2.687696 3.153517 3.011334 3.062761 3.833935 3.531126 4.678410 4.229260 0.989823 1.524276 0.000000 3.432742 2.950763 4.368125 4.479066 2.797090 1.855437 3.524361 5.555198 6.012974 5.215894 5.513566 2.797939 3.113268 4.283590 3.121570 6.216196 6.346878 4.071794 4.549870 6.607095 6.147494 4.082887 4.607398 3.448875 0.000000 3.107384 2.279415 4.098524 4.082151 2.892514 2.077001 2.953589 5.986986 5.815478 5.525820 5.883960 3.120217 3.527606 4.560786 3.149097 6.604235 6.597466 3.648122 4.190594 6.517868 6.187870 4.461687 4.813884 3.774730 0.964392 0.000000 3.599271 3.153023 4.227021 4.834922 2.989077 2.195400 3.208307 5.265074 6.356218 5.500315 5.631653 1.833235 2.255569 4.581480 2.261626 6.031361 6.173560 3.541300 4.041169 6.905696 6.462515 3.565144 4.070972 3.133059 0.982894 1.537379 0.000000 3.712907 5.033702 2.909841 3.714254 3.947222 4.910938 5.499714 3.150914 3.024674 3.741343 3.337219 6.285432 5.553168 3.725291 6.055440 2.828461 1.865158 5.636871 4.828251 2.793987 3.010068 3.842257 3.359944 3.644416 6.622310 6.600662 6.512923 0.000000 2.916540 4.156565 1.964189 3.091196 3.355903 4.292493 4.547154 3.267093 2.939886 3.864002 3.578204 5.559691 4.910393 3.599027 5.244677 3.213509 2.349388 4.703567 3.907033 3.021903 3.243249 3.404963 2.841500 3.130457 5.918505 5.819380 5.787935 0.968467 0.000000 3.660826 5.037794 3.198258 3.327587 3.899612 4.876853 5.814866 3.585740 2.198808 3.294707 3.091715 6.740286 6.046687 3.384310 6.539659 3.125457 2.262641 6.100433 5.362314 1.840852 2.183568 4.379003 4.038357 3.987779 6.674814 6.625176 6.709431 0.982460 1.523876 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2987,-1.2156,-.0004;1.6054,-1.818,.0527;.1543,-.6333,-1.3201;-.6688,-2.2259,.129;.1686,-.1774,.9912;.9362,-.158,1.5981;2.7418,-1.045,-1.2004;-1.5111,2.72,-.0869;-2.6416,-1.9805,.1479;-2.4823,.487,1.9091;-2.576,1.2919,1.3615;3.2615,1.6872,.1249;2.3799,2.0849,.0059;-1.5573,.2197,1.7616;3.3344,1.0668,-.6247;-2.4615,2.5265,-.0746;-2.5662,1.8475,-.7739;3.0419,-.3875,-1.8508;2.2221,-.2125,-2.3282;-3.4478,-1.4446,.1551;-3.272,-.8007,.8766;.4495,2.185,-.3327;.3584,1.8829,-1.2432;.3004,1.355,.1855;2.6918,-.1056,2.1961;2.8523,-.9451,1.7494;3.0061,.5725,1.5577;-2.5518,.3084,-1.8274;-1.6489,-.0418,-1.8267;-3.0274,-.3183,-1.2389; 0.6316481 0.3595129 0.3242435 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= 388 RedAO= T EigKep= 1.25D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49861408900 -1012.49861409 1 1.009392098752e+03 -4.579037426596e+03 1.475939178044e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT4043.800S Tue Aug 1 20:28:41 2023 -24.54498 -24.54213 -24.53241 -19.03711 -19.03386 -19.02183 -19.01749 -19.01001 -19.00451 -19.00104 -18.99931 -18.99469 -6.75182 -1.09302 -1.05235 -1.04706 -0.92981 -0.92708 -0.91547 -0.90369 -0.90219 -0.89426 -0.88942 -0.88741 -0.87482 -0.46970 -0.44559 -0.44115 -0.43131 -0.42601 -0.42382 -0.41443 -0.40953 -0.40689 -0.40185 -0.39059 -0.38870 -0.34134 -0.33309 -0.32120 -0.31325 -0.30940 -0.29999 -0.29873 -0.29130 -0.28778 -0.28414 -0.28062 -0.27428 -0.26751 -0.26280 -0.24786 -0.23089 -0.22761 -0.22165 -0.21302 -0.20913 -0.20618 -0.19836 -0.19591 -0.18735 0.08175 0.11356 0.12196 0.12683 0.16744 0.17180 0.17841 0.18247 0.18950 0.21477 0.22129 0.22151 0.22691 0.22835 0.23181 0.24372 0.24655 0.25239 0.25834 0.27243 0.27423 0.27746 0.27977 0.28728 0.29071 0.29356 0.29911 0.30729 0.31132 0.31483 0.31797 0.32510 0.32651 0.33320 0.33659 0.33776 0.34749 0.34928 0.35416 0.35669 0.36482 0.37003 0.37344 0.37592 0.38271 0.38486 0.38893 0.39388 0.40330 0.40756 0.41742 0.42181 0.43108 0.44466 0.44665 0.46078 0.46890 0.47644 0.48490 0.49458 0.50368 0.51723 0.53508 0.55913 0.56720 0.57489 0.58104 0.59610 0.60146 0.60888 0.61387 0.62365 0.63420 0.63918 0.64492 0.65012 0.65689 0.67049 0.67163 0.68261 0.69521 0.69824 0.70452 0.71066 0.72169 0.73039 0.74897 0.75522 0.76466 0.77186 0.78592 0.81482 0.84653 0.91858 1.04853 1.05541 1.05891 1.07085 1.07639 1.07911 1.08776 1.09079 1.11028 1.11555 1.12248 1.12560 1.13053 1.13765 1.14668 1.15458 1.16440 1.16682 1.17017 1.17568 1.18843 1.19694 1.21678 1.22664 1.23887 1.25521 1.26040 1.29776 1.31528 1.34975 1.36192 1.36743 1.37764 1.39045 1.40744 1.41580 1.41977 1.42540 1.44622 1.45380 1.46035 1.47303 1.47815 1.48940 1.49334 1.50216 1.50686 1.51677 1.52214 1.52955 1.53608 1.54242 1.56377 1.56687 1.57160 1.57479 1.57986 1.60458 1.61406 1.62518 1.63945 1.64671 1.65153 1.66305 1.66676 1.67884 1.69392 1.70556 1.72397 1.74541 1.77074 1.78108 1.80199 1.81069 1.81989 1.82825 1.85294 1.87180 1.87716 1.89233 1.91165 1.91434 1.92599 1.95691 2.13157 2.14048 2.14159 2.19501 2.22656 2.24151 2.27295 2.28926 2.31377 2.31703 2.34991 2.36428 2.36637 2.38750 2.39123 2.41038 2.43460 2.46306 2.47354 2.48714 2.50227 2.54684 2.61298 2.66032 2.67826 2.72146 2.73037 2.75838 2.78312 2.79340 2.79777 2.81302 2.85398 2.86299 2.86851 2.87732 2.89718 2.90909 2.92971 2.98334 3.16202 3.19963 3.20798 3.21071 3.21943 3.22225 3.22735 3.23610 3.24544 3.24859 3.25602 3.26254 3.26751 3.27274 3.27526 3.28911 3.30862 3.33144 3.36814 3.43366 3.44371 3.45038 3.46004 3.46842 3.47635 3.48126 3.50142 3.65211 3.77540 3.78400 3.79816 3.82081 3.84439 3.85175 3.87240 3.89872 3.90900 3.91136 3.93617 3.93998 3.94480 3.95798 3.98772 3.99682 4.00194 4.01576 4.02586 4.03368 4.03583 4.04727 4.05042 4.05797 4.07531 4.08766 4.20544 4.31788 4.32992 4.45344 4.75410 4.77164 5.11593 5.13339 5.13491 5.14644 5.16340 5.17777 5.20591 5.25856 5.28899 5.44179 5.46697 5.47613 5.49864 5.50116 5.53423 5.56743 5.57318 5.61787 5.69484 5.74059 5.75652 5.76881 5.78575 5.78805 5.79541 5.81354 5.86006 6.44939 6.48895 6.50613 6.53486 6.54851 6.59180 6.64411 6.72988 6.77811 14.67467 49.98874 50.00316 50.02197 50.02401 50.03775 50.03978 50.04770 50.07430 50.09664 66.94568 66.96024 66.97463 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 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.180744 -0.506445 -0.588350 -0.394228 -1.103102 0.430898 0.277720 0.341594 0.285305 -0.706776 0.369659 -0.709827 0.356457 0.347887 0.365883 -0.705359 0.365976 -0.551487 0.254074 -0.668691 0.364838 -0.729268 0.260138 0.454256 -0.636160 0.261500 0.409971 -0.669325 0.273065 0.369054 -1.00000 3.3081 -0.8953 -2.1170 4.0283 -137.2536 -105.0916 -100.6540 -2.4463 -1.2344 -3.5190 -22.9206 9.2415 13.6791 -2.4463 -1.2344 -3.5190 27.7597 -32.5411 -31.4044 22.0765 -33.7012 -0.1556 5.4705 -2.6944 -1.3603 -10.0163 -3260.8898 -1256.7419 -946.1085 -148.4046 33.4171 28.7122 4.5961 -43.5524 -20.7786 -792.5330 -766.2703 -302.2855 -21.6407 4.2690 24.9492 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS14 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF27 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4986141 RMSD=2.061e-09 Dipole=-0.8770716,0.1655869,1.3095948 Quadrupole=-5.0818829,-0.9772704,6.0591533,10.2702992,9.0435939,-3.5351742 PG=C01 [X(B1F3H17O9)] 0 -0.8251217204 -0.8598965335 0.1413531046 0 -2.1645550885 -0.7420754329 0.6562430541 0 0.0766818754 -0.6741838535 1.2610074861 0 -0.6418252025 -2.1657893077 -0.3428900782 0 -0.5625412683 0.1531138312 -0.8501015795 0 -1.3729343557 0.6495970406 -1.0840017934 0 -2.1811831997 0.2323240229 2.2403669485 0 2.6225515086 1.6363666556 -0.6673783005 0 1.0035659685 -2.8953455479 -1.1873279724 0 1.4869889502 -0.374243078 -2.8078119569 0 2.1756524918 0.17016695 -2.3767589814 0 -1.678660914 3.0721418272 1.1565742915 0 -0.7484068687 2.9696230475 0.8851181194 0 0.6891398752 -0.1885897933 -2.2805611217 0 -1.7732270258 2.4353170724 1.8897929423 0 3.2544927576 1.0178991095 -1.0662932977 0 3.2486156615 0.2551790912 -0.4504787151 0 -1.8343475827 0.8194952106 2.9335015562 0 -0.932318634 0.4888935948 3.0212001833 0 1.8991307451 -2.8196997098 -1.5470974425 0 1.8237466029 -2.0489944231 -2.1523370221 0 0.9230426381 2.0692938313 0.3883254072 0 1.1783129591 1.5973736902 1.1887472765 0 0.420299854 1.381791885 -0.1159971411 0 -2.927732697 1.6454307506 -0.9007972448 0 -3.3152015697 0.9186648407 -0.399069837 0 -2.585809196 2.2592123096 -0.213453951 0 2.8421862629 -1.2545700207 0.5665198035 0 1.9638648642 -1.1231702866 0.9528011385 0 2.6700127073 -1.9106807659 -0.1441855819 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8251,-.8599,.1414;-2.1646,-.7421,.6562;.0767,-.6742,1.261;-.6418,-2.1658,-.3429;-.5625,.1531,-.8501;-1.3729,.6496,-1.084;-2.1812,.2323,2.2404;2.6226,1.6364,-.6674;1.0036,-2.8953,-1.1873;1.487,-.3742,-2.8078;2.1757,.1702,-2.3768;-1.6787,3.0721,1.1566;-.7484,2.9696,.8851;.6891,-.1886,-2.2806;-1.7732,2.4353,1.8898;3.2545,1.0179,-1.0663;3.2486,.2552,-.4505;-1.8343,.8195,2.9335;-.9323,.4889,3.0212;1.8991,-2.8197,-1.5471;1.8237,-2.049,-2.1523;.923,2.0693,.3883;1.1783,1.5974,1.1887;.4203,1.3818,-.116;-2.9277,1.6454,-.9008;-3.3152,.9187,-.3991;-2.5858,2.2592,-.2135;2.8422,-1.2546,.5665;1.9639,-1.1232,.9528;2.67,-1.9107,-.1442; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF27 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 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 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 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 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 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 738 A 660 A 660 941 738 61 61 1081.2424922520 30 30 30 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) -0.0349565419 0.000000 1.439818 0.000000 1.449609 2.322389 0.000000 1.404794 2.311695 2.305131 0.000000 1.441569 2.374213 2.355803 2.375050 0.000000 2.019942 2.364713 3.058243 3.001694 0.978745 0.000000 2.727216 1.859887 2.622757 3.846269 3.489595 3.446565 0.000000 4.332647 5.506846 3.941924 5.021737 3.518273 4.136568 5.788107 0.000000 3.041800 4.251155 3.433223 1.988125 3.443765 4.269080 5.627969 4.840235 0.000000 3.778795 5.046657 4.316737 3.717167 2.882934 3.492697 6.269571 3.148573 3.035725 0.000000 4.050502 5.372959 4.283918 4.187063 3.135072 3.807039 6.348522 2.295962 3.490831 0.977981 0.000000 4.149714 3.877458 4.138489 5.546111 3.713919 3.313966 3.080860 4.887605 6.949757 6.133129 5.980103 0.000000 3.901832 3.979267 3.754916 5.281271 3.313345 3.106443 3.373774 3.943498 6.462376 5.460418 5.198742 0.974459 0.000000 2.934162 4.132159 3.626791 3.071702 1.931238 2.527145 5.371658 3.109808 2.936077 0.974178 1.532214 5.296485 4.697060 0.000000 3.848945 3.430832 3.672401 5.237855 3.765798 3.491774 2.267710 5.147846 6.752423 6.371038 6.239232 0.975755 1.531375 5.508175 0.000000 4.650568 5.952371 4.286952 5.083353 3.919737 4.642095 6.410749 0.970044 4.516061 2.845174 1.897331 5.787664 4.862143 3.084007 6.002123 0.000000 4.264856 5.614425 3.722105 4.583470 3.833410 4.681414 6.060024 1.531888 3.938147 3.009405 2.206588 5.898809 5.012805 3.177585 5.953888 0.980308 0.000000 3.411010 2.780907 2.946243 4.590074 4.046876 4.047481 0.972369 5.787708 6.231776 6.739360 6.685850 2.873347 3.161992 5.879683 1.924563 6.475648 6.132397 0.000000 3.181862 2.937127 2.338613 4.295210 3.903391 4.131906 1.495056 5.249705 5.736936 6.369885 6.236909 3.272160 3.278824 5.585408 2.403284 5.875103 5.439429 0.964699 0.000000 3.756760 5.068015 3.976181 2.886896 3.922149 4.791335 6.348913 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6.012974 5.215894 5.513566 2.797939 3.113268 4.283590 3.121570 6.216196 6.346878 4.071794 4.549870 6.607095 6.147494 4.082887 4.607398 3.448875 0.000000 3.107384 2.279415 4.098524 4.082151 2.892514 2.077001 2.953589 5.986986 5.815478 5.525820 5.883960 3.120217 3.527606 4.560786 3.149097 6.604235 6.597466 3.648122 4.190594 6.517868 6.187870 4.461687 4.813884 3.774730 0.964392 0.000000 3.599271 3.153023 4.227021 4.834922 2.989077 2.195400 3.208307 5.265074 6.356218 5.500315 5.631653 1.833235 2.255569 4.581480 2.261626 6.031361 6.173560 3.541300 4.041169 6.905696 6.462515 3.565144 4.070972 3.133059 0.982894 1.537379 0.000000 3.712907 5.033702 2.909841 3.714254 3.947222 4.910938 5.499714 3.150914 3.024674 3.741343 3.337219 6.285432 5.553168 3.725291 6.055440 2.828461 1.865158 5.636871 4.828251 2.793987 3.010068 3.842257 3.359944 3.644416 6.622310 6.600662 6.512923 0.000000 2.916540 4.156565 1.964189 3.091196 3.355903 4.292493 4.547154 3.267093 2.939886 3.864002 3.578204 5.559691 4.910393 3.599027 5.244677 3.213509 2.349388 4.703567 3.907033 3.021903 3.243249 3.404963 2.841500 3.130457 5.918505 5.819380 5.787935 0.968467 0.000000 3.660826 5.037794 3.198258 3.327587 3.899612 4.876853 5.814866 3.585740 2.198808 3.294707 3.091715 6.740286 6.046687 3.384310 6.539659 3.125457 2.262641 6.100433 5.362314 1.840852 2.183568 4.379003 4.038357 3.987779 6.674814 6.625176 6.709431 0.982460 1.523876 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2987,-1.2156,-.0004;1.6054,-1.818,.0527;.1543,-.6333,-1.3201;-.6688,-2.2259,.129;.1686,-.1774,.9912;.9362,-.158,1.5981;2.7418,-1.045,-1.2004;-1.5111,2.72,-.0869;-2.6416,-1.9805,.1479;-2.4823,.487,1.9091;-2.576,1.2919,1.3615;3.2615,1.6872,.1249;2.3799,2.0849,.0059;-1.5573,.2197,1.7616;3.3344,1.0668,-.6247;-2.4615,2.5265,-.0746;-2.5662,1.8475,-.7739;3.0419,-.3875,-1.8508;2.2221,-.2125,-2.3282;-3.4478,-1.4446,.1551;-3.272,-.8007,.8766;.4495,2.185,-.3327;.3584,1.8829,-1.2432;.3004,1.355,.1855;2.6918,-.1056,2.1961;2.8523,-.9451,1.7494;3.0061,.5725,1.5577;-2.5518,.3084,-1.8274;-1.6489,-.0418,-1.8267;-3.0274,-.3183,-1.2389; 0.6316481 0.3595129 0.3242435 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= 660 RedAO= T EigKep= 3.24D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 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= 731 731 731 731 731 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50513889098 -1012.54881229136 -0.043673400385 -1012.54908410436 -0.000271813000 -1012.54955518789 -0.000471083525 -1012.54958660585 -0.000031417970 -1012.54958790321 -0.000001297359 -1012.54958806203 -0.000000158817 -1012.54958808312 -0.000000021089 -1012.54958808345 -0.000000000327 -1012.54958808357 -0.000000000126 -1012.54958808 10 1.009228894829e+03 -4.579481478093e+03 1.476495459471e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 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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5.40739 5.41187 5.41934 5.42652 5.43056 5.43218 5.43554 5.44529 5.45672 5.46745 5.47031 5.48731 5.51464 5.51653 5.54676 5.54931 5.55247 5.56160 5.57010 5.59067 5.60668 5.61172 5.62517 5.65018 5.67956 5.69650 5.70841 5.71378 5.71658 5.72120 5.72838 5.73711 5.75264 5.75631 5.75974 5.78376 5.78756 5.79901 5.81012 5.81131 5.81827 5.83890 5.87257 5.90258 5.90779 5.93424 5.94298 5.94545 5.97452 5.99727 6.01918 6.03349 6.09966 6.23212 6.56113 6.63215 6.65177 6.66102 6.69516 6.73186 6.76031 6.76534 6.76785 6.78425 6.81693 6.83680 6.84836 6.89126 6.90343 6.95888 6.98004 7.02856 7.05919 7.07828 7.08273 7.08899 7.09725 7.12162 7.12584 7.12863 7.13685 7.14751 7.15571 7.17801 7.18670 7.19969 7.20213 7.21644 7.22093 7.23896 7.24116 7.25507 7.34925 7.42989 7.48213 7.50151 7.54407 7.56554 7.78717 8.15813 8.19423 14.46429 14.46963 14.47510 14.47760 14.48249 14.49260 14.49445 14.49724 14.50174 14.50338 14.50492 14.50795 14.51513 14.52117 14.52567 14.53717 14.54675 14.54794 14.55936 14.56252 14.57151 14.57801 14.58354 14.59747 14.63406 14.66733 14.73260 14.75299 14.78201 14.79267 14.79834 14.81124 14.81357 14.82267 14.82667 14.86906 15.08098 15.18817 15.19045 15.19629 15.20906 15.21093 15.21485 15.21940 15.22061 16.13313 19.45452 19.48145 19.49391 19.49499 19.51497 19.51723 19.52964 19.55588 19.57303 19.59295 19.63926 19.68286 19.70365 19.74299 19.76355 50.11915 50.13982 50.15017 50.15926 50.16605 50.16992 50.17355 50.18748 50.34411 67.10759 67.17829 67.18661 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 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.253978 -0.516774 -0.485484 -0.488591 -1.054198 0.427057 0.291238 0.303619 0.291324 -0.723737 0.343734 -0.680905 0.333134 0.377146 0.339432 -0.673322 0.355213 -0.579931 0.257349 -0.663544 0.356136 -0.746468 0.238888 0.495062 -0.696574 0.264247 0.410412 -0.653369 0.275863 0.349066 -1.00000 3.1192 -0.7447 -1.9656 3.7613 -134.5861 -103.9961 -99.4089 -2.3638 -1.1483 -3.2742 -21.9224 8.6676 13.2548 -2.3638 -1.1483 -3.2742 24.1955 -30.5969 -29.4200 21.2284 -31.4742 -0.3708 5.3977 -2.2773 -0.8836 -9.5229 -3204.3781 -1244.2322 -932.6207 -141.1261 29.0693 26.2965 6.3296 -40.8888 -20.7627 -780.1482 -752.7204 -303.4124 -18.6776 5.2305 23.7644 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS14 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF27 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5495881 RMSD=3.690e-09 Dipole=-0.8114266,0.1919524,1.2225429 Quadrupole=-4.8742403,-1.0128594,5.8870998,9.7426775,8.6733505,-3.4671264 PG=C01 [X(B1F3H17O9)] 0 -0.8251217204 -0.8598965335 0.1413531046 0 -2.1645550885 -0.7420754329 0.6562430541 0 0.0766818754 -0.6741838535 1.2610074861 0 -0.6418252025 -2.1657893077 -0.3428900782 0 -0.5625412683 0.1531138312 -0.8501015795 0 -1.3729343557 0.6495970406 -1.0840017934 0 -2.1811831997 0.2323240229 2.2403669485 0 2.6225515086 1.6363666556 -0.6673783005 0 1.0035659685 -2.8953455479 -1.1873279724 0 1.4869889502 -0.374243078 -2.8078119569 0 2.1756524918 0.17016695 -2.3767589814 0 -1.678660914 3.0721418272 1.1565742915 0 -0.7484068687 2.9696230475 0.8851181194 0 0.6891398752 -0.1885897933 -2.2805611217 0 -1.7732270258 2.4353170724 1.8897929423 0 3.2544927576 1.0178991095 -1.0662932977 0 3.2486156615 0.2551790912 -0.4504787151 0 -1.8343475827 0.8194952106 2.9335015562 0 -0.932318634 0.4888935948 3.0212001833 0 1.8991307451 -2.8196997098 -1.5470974425 0 1.8237466029 -2.0489944231 -2.1523370221 0 0.9230426381 2.0692938313 0.3883254072 0 1.1783129591 1.5973736902 1.1887472765 0 0.420299854 1.381791885 -0.1159971411 0 -2.927732697 1.6454307506 -0.9007972448 0 -3.3152015697 0.9186648407 -0.399069837 0 -2.585809196 2.2592123096 -0.213453951 0 2.8421862629 -1.2545700207 0.5665198035 0 1.9638648642 -1.1231702866 0.9528011385 0 2.6700127073 -1.9106807659 -0.1441855819