Gaussian 16 GINC-BELVIS12 LAMSABHI Optimization acidity/ CONF53 water 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 scrf=(smd,Solvent=Water) 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:-1.1318,-1.3976,.1063;-.0975,-2.0936,.7712;-2.355,-1.8994,.5652;-1.0404,-.026,.4672;-1.0018,-1.463,-1.3296;-1.1899,-2.3388,-1.6828;.7937,1.2547,3.1598;.6238,1.0164,-3.0212;1.993,-.1998,-1.8818;.5993,2.422,-.4284;.3952,2.2923,-1.3823;2.8235,.6736,-.5869;2.1267,1.3481,-.4788;.064,1.7525,.011;2.7385,.1106,.2096;.0874,1.8339,-3.0608;-.8273,1.502,-2.9701;1.704,1.5716,2.9821;1.6156,2.1187,2.1948;1.4559,-.5785,-2.6114;.6734,-.945,-2.1694;-.7822,.4309,3.3181;-.9731,.3401,2.3747;-.4822,-.4473,3.5763;-2.4029,.6181,-2.6284;-2.7594,1.1169,-1.8868;-1.9774,-.153,-2.2106;2.4597,-.7785,1.747;1.6151,-1.1953,1.541;2.2179,.0325,2.2427; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229265/Gau-8304.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229265/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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/ CONF53 water 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 1 1 1 1 4 5 5 5 7 7 8 8 9 9 10 10 10 11 12 12 15 16 17 18 18 20 22 22 25 25 28 28 2 3 4 5 23 6 21 27 18 22 16 20 12 20 11 13 14 16 13 15 28 17 25 19 30 21 23 24 26 27 29 30 1.4129 1.3996 1.4212 1.4433 1.9434 0.9628 1.9442 1.8558 0.9801 1.7853 0.9786 1.845 1.769 0.9819 0.9841 1.8679 0.9632 1.7669 0.9758 0.979 1.7977 0.9773 1.8386 0.9628 1.7831 0.9706 0.9668 0.9633 0.9622 0.9748 0.9641 0.9808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 1 6 6 21 11 11 13 9 9 13 8 8 11 7 7 19 8 8 9 7 7 23 17 17 26 15 15 29 1 1 1 1 1 1 4 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 23 6 21 27 21 27 27 13 14 14 13 15 15 11 17 17 19 30 30 9 21 21 23 24 24 26 27 27 29 30 30 107.9914 107.9866 112.331 108.6012 112.8709 106.8973 115.6756 112.8668 119.6823 113.1389 104.6113 111.4241 93.4291 93.8779 103.608 93.8476 94.9952 105.7163 104.1988 94.7505 103.0324 99.3786 104.2847 93.6581 100.2456 94.4918 93.6658 104.3737 97.5376 99.759 103.734 102.2109 94.9292 103.9773 99.6152 93.5244 104.4466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 18 16 12 10 10 12 16 5 4 5 18 18 16 12 10 10 12 16 5 4 5 18 7 8 9 11 13 15 17 21 23 27 30 7 8 9 11 13 15 17 21 23 27 30 22 20 20 16 12 28 25 20 22 25 28 22 20 20 16 12 28 25 20 22 25 28 8 3 1 1 1 1 2 7 19 8 1 8 3 1 1 1 1 2 7 19 8 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.4343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.8992 178.6421 173.9332 171.753 178.0063 169.6514 178.8393 175.3246 174.3146 175.9825 171.7688 184.5677 172.3684 184.6672 173.9801 186.4567 182.8561 187.4296 189.8194 184.9671 175.1884 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 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 27 27 1 1 6 6 21 21 11 11 14 14 13 13 14 14 13 13 15 15 9 9 13 13 11 11 17 17 8 8 11 11 19 19 30 30 7 7 19 19 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 4 4 4 5 5 5 5 5 5 5 5 5 22 22 20 20 20 20 20 20 25 25 25 25 25 25 12 12 12 12 16 16 16 16 20 20 20 20 28 28 28 28 20 20 20 20 25 25 25 25 22 22 22 22 28 28 28 28 23 23 23 6 21 27 6 21 27 6 21 27 7 24 8 9 8 9 8 9 17 26 17 26 17 26 9 15 9 15 8 17 8 17 8 21 8 21 29 30 29 30 9 21 9 21 26 27 26 27 23 24 23 24 15 29 15 29 -51.962 64.9045 -173.0348 70.8146 -52.9309 -161.4998 -51.575 -175.3206 76.1105 -170.9125 65.342 -43.227 119.8408 19.3934 -100.0716 -5.7331 130.423 -135.2386 17.6872 112.0256 104.6955 2.0106 -125.468 131.8471 -18.5886 -121.2735 -29.3138 -135.1851 74.3595 -31.5118 21.836 125.4062 -72.1163 31.454 26.4253 -67.2682 132.0649 38.3714 -28.435 -133.3227 70.0574 -34.8304 -25.6076 78.8018 -124.9712 -20.5619 126.7104 22.0704 31.0585 -73.5815 35.1535 139.8323 -64.7402 39.9386 117.3638 17.4422 12.3848 -87.5368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1057.7222434707 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= 1.84D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 29 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00260 0.00276 0.00347 0.00388 0.00409 0.00465 0.00528 0.00668 0.00731 0.00796 0.01005 0.01160 0.01490 0.01717 0.01923 0.02088 0.02220 0.02906 0.03046 0.03314 0.03719 0.03862 0.04165 0.04250 0.04299 0.04915 0.05000 0.05163 0.05260 0.05514 0.05579 0.05785 0.05892 0.06047 0.06109 0.06191 0.06254 0.06426 0.06600 0.06753 0.06831 0.07074 0.07301 0.07397 0.07659 0.07744 0.07808 0.08220 0.08366 0.08775 0.08934 0.09306 0.09629 0.10547 0.11560 0.13028 0.15917 0.16525 0.18407 0.19462 0.26604 0.30420 0.34441 0.40975 0.44336 0.45643 0.46795 0.48750 0.49268 0.50324 0.50619 0.50873 0.51077 0.52114 0.52789 0.53638 0.54682 0.54783 0.54927 0.54961 0.55278 0.55459 0.74022 -2.83635593e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A58 A59 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 2.70216 2.66476 2.72114 2.71955 3.50603 1.82350 3.52045 3.42219 1.85264 3.46411 1.85305 3.52922 3.44738 1.85451 1.85713 3.56903 1.83527 3.46385 1.84905 1.85063 3.51760 1.85163 3.49959 1.83359 3.46133 1.84797 1.83675 1.82455 1.82434 1.85438 1.83482 1.85477 1.88518 1.87049 1.96152 1.89140 1.97482 1.87657 2.13787 1.95415 2.02811 1.97767 1.84715 1.98265 1.65302 1.61244 1.80996 1.72960 1.59713 1.86932 1.79705 1.61386 1.79858 1.63468 1.82007 1.66488 1.73046 1.67269 1.63810 1.82679 1.65261 1.89485 1.82812 1.86285 1.67139 1.82275 1.68033 1.56278 1.82880 3.01272 2.92755 3.11628 2.91270 2.94574 2.98282 2.92421 3.14750 2.87309 3.04559 3.08692 3.01950 3.21872 2.97257 3.19964 3.07237 3.37131 3.15420 3.23928 3.09462 3.17129 3.01810 -1.11401 0.91645 3.05672 1.35562 -0.76950 -2.65731 -0.78540 -2.91052 1.48485 -2.87330 1.28476 -0.60305 2.05917 0.17390 -1.83318 -0.15402 2.24668 -2.35735 0.22807 1.90723 1.86476 -0.01899 -2.13603 2.26341 -0.23425 -2.11800 -0.73300 -2.59188 1.08069 -0.77820 0.53049 2.32865 -1.19897 0.59919 0.55521 -1.08372 2.35522 0.71628 -0.32615 -2.15000 1.28734 -0.53651 -0.54237 1.28533 -2.16879 -0.34108 2.19499 0.35185 0.58239 -1.26075 0.73359 2.58455 -0.99969 0.85127 2.29144 0.62926 0.45483 -1.20735 0.00005 0.00001 -0.00001 0.00010 -0.00000 -0.00000 0.00002 -0.00001 0.00002 0.00003 0.00004 -0.00001 0.00001 0.00002 0.00003 -0.00001 0.00004 -0.00000 0.00003 0.00002 0.00001 0.00002 0.00001 0.00004 0.00000 0.00000 0.00002 0.00002 0.00003 0.00004 0.00005 0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00014 -0.00023 0.00057 -0.00004 0.00043 0.00000 -0.00009 0.00086 -0.00005 0.00008 0.00005 -0.00005 -0.00000 -0.00013 -0.00008 -0.00039 -0.00004 -0.00010 0.00078 -0.00006 0.00064 -0.00004 -0.00066 -0.00003 -0.00008 -0.00003 -0.00004 -0.00004 -0.00005 0.00004 -0.00013 -0.00001 0.00008 -0.00002 0.00006 0.00002 0.00003 0.00057 -0.00077 0.00001 0.00018 0.00002 -0.00015 -0.00036 0.00004 -0.00007 -0.00021 -0.00043 0.00012 -0.00001 -0.00001 0.00023 -0.00004 0.00004 -0.00049 0.00011 -0.00012 0.00014 -0.00024 -0.00016 0.00005 -0.00085 -0.00019 0.00012 -0.00031 -0.00008 0.00013 -0.00041 -0.00017 0.00001 -0.00008 0.00005 0.00066 0.00007 0.00013 0.00045 0.00025 0.00037 -0.00012 0.00009 -0.00009 -0.00058 0.00037 0.00050 -0.00009 -0.00030 0.00008 0.00000 0.00032 -0.00083 -0.00100 -0.00093 0.00003 -0.00008 0.00058 0.00010 -0.00002 0.00065 0.00008 -0.00004 0.00062 0.00008 0.00025 0.00003 0.00017 -0.00024 -0.00009 -0.00026 -0.00011 -0.00064 0.00025 0.00013 0.00102 0.00029 0.00118 -0.00005 0.00039 -0.00004 0.00040 -0.00013 -0.00014 -0.00006 -0.00006 -0.00016 -0.00006 -0.00014 -0.00003 0.00032 0.00020 0.00013 0.00001 0.00024 0.00036 0.00002 0.00015 -0.00010 -0.00009 -0.00011 -0.00010 -0.00037 -0.00046 0.00017 0.00008 -0.00021 0.00009 -0.00013 0.00017 0.00007 -0.00001 -0.00001 0.00024 -0.00007 0.00000 0.00025 -0.00011 0.00003 0.00027 0.00005 -0.00018 0.00011 0.00004 0.00004 -0.00012 0.00007 -0.00007 0.00005 0.00005 0.00003 0.00003 0.00008 0.00005 0.00014 0.00000 0.00004 0.00003 0.00004 0.00006 0.00006 0.00002 0.00012 0.00003 -0.00012 0.00005 -0.00006 -0.00002 0.00008 -0.00011 0.00017 0.00005 -0.00004 0.00003 -0.00007 0.00018 -0.00003 -0.00005 -0.00004 -0.00024 -0.00010 0.00014 0.00000 0.00010 0.00004 0.00001 0.00007 0.00003 0.00005 -0.00005 0.00001 -0.00006 -0.00002 -0.00017 0.00002 -0.00009 0.00008 -0.00000 0.00001 0.00012 0.00008 0.00009 -0.00005 0.00011 -0.00008 -0.00030 0.00000 -0.00036 0.00014 -0.00001 0.00025 0.00013 -0.00009 0.00035 -0.00011 0.00006 -0.00008 0.00013 -0.00000 -0.00002 -0.00019 -0.00011 0.00007 0.00002 0.00002 0.00004 -0.00000 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00005 -0.00016 -0.00002 0.00001 0.00003 0.00004 0.00007 0.00005 0.00008 0.00015 0.00030 0.00002 0.00018 -0.00004 0.00012 -0.00018 0.00007 -0.00020 0.00006 0.00021 0.00021 0.00026 0.00026 0.00021 0.00016 0.00009 0.00004 0.00006 0.00005 -0.00004 -0.00005 -0.00013 -0.00017 -0.00024 -0.00028 0.00002 0.00016 -0.00011 0.00003 0.00018 0.00019 0.00006 0.00007 0.00021 0.00015 0.00016 0.00010 0.00006 0.00001 -0.00015 0.00001 0.00050 -0.00004 0.00068 -0.00011 -0.00006 0.00113 0.00001 -0.00010 0.00015 -0.00001 0.00003 -0.00025 -0.00001 -0.00046 0.00001 -0.00005 0.00082 -0.00003 0.00072 0.00001 -0.00052 -0.00003 -0.00004 0.00000 -0.00000 0.00002 0.00001 0.00006 -0.00001 0.00001 -0.00004 0.00004 -0.00000 0.00000 0.00012 0.00045 -0.00060 0.00005 0.00014 0.00005 -0.00023 -0.00018 0.00001 -0.00012 -0.00024 -0.00068 0.00003 0.00013 -0.00000 0.00033 0.00000 0.00005 -0.00042 0.00015 -0.00006 0.00009 -0.00022 -0.00022 0.00003 -0.00101 -0.00016 0.00003 -0.00022 -0.00008 0.00014 -0.00029 -0.00009 0.00011 -0.00013 0.00016 0.00058 -0.00023 0.00014 0.00009 0.00038 0.00036 0.00013 0.00022 -0.00018 -0.00024 0.00026 0.00055 -0.00017 -0.00017 0.00007 -0.00002 0.00013 -0.00094 -0.00093 -0.00091 0.00005 -0.00004 0.00058 0.00009 -0.00000 0.00062 0.00005 -0.00005 0.00057 -0.00008 0.00023 0.00003 0.00021 -0.00020 -0.00002 -0.00020 -0.00003 -0.00049 0.00056 0.00015 0.00119 0.00025 0.00129 -0.00023 0.00046 -0.00023 0.00046 0.00008 0.00007 0.00020 0.00020 0.00005 0.00011 -0.00005 0.00001 0.00037 0.00025 0.00008 -0.00004 0.00011 0.00019 -0.00022 -0.00014 -0.00008 0.00007 -0.00022 -0.00007 -0.00019 -0.00028 0.00024 0.00015 -0.00000 0.00025 0.00003 0.00028 2.70222 2.66477 2.72100 2.71956 3.50653 1.82346 3.52113 3.42208 1.85258 3.46524 1.85305 3.52911 3.44753 1.85450 1.85716 3.56878 1.83526 3.46339 1.84906 1.85058 3.51841 1.85160 3.50031 1.83359 3.46081 1.84795 1.83671 1.82455 1.82434 1.85440 1.83483 1.85483 1.88517 1.87051 1.96148 1.89144 1.97482 1.87657 2.13799 1.95460 2.02751 1.97772 1.84729 1.98270 1.65279 1.61226 1.80998 1.72948 1.59688 1.86864 1.79708 1.61399 1.79857 1.63501 1.82007 1.66493 1.73004 1.67283 1.63804 1.82688 1.65239 1.89463 1.82815 1.86184 1.67122 1.82278 1.68011 1.56270 1.82894 3.01243 2.92746 3.11639 2.91257 2.94590 2.98340 2.92398 3.14764 2.87318 3.04597 3.08728 3.01963 3.21894 2.97239 3.19940 3.07263 3.37186 3.15402 3.23910 3.09470 3.17127 3.01823 -1.11495 0.91552 3.05582 1.35568 -0.76954 -2.65673 -0.78531 -2.91053 1.48547 -2.87325 1.28471 -0.60248 2.05909 0.17413 -1.83315 -0.15381 2.24648 -2.35737 0.22786 1.90720 1.86427 -0.01843 -2.13588 2.26461 -0.23401 -2.11671 -0.73323 -2.59142 1.08045 -0.77774 0.53056 2.32872 -1.19877 0.59939 0.55526 -1.08362 2.35517 0.71629 -0.32578 -2.14975 1.28742 -0.53655 -0.54227 1.28552 -2.16901 -0.34122 2.19491 0.35192 0.58217 -1.26082 0.73340 2.58427 -0.99945 0.85142 2.29144 0.62950 0.45486 -1.20708 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000016 0.001562 0.000409 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.338828e-07 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 1 1 1 1 4 5 5 5 7 7 8 8 9 9 10 10 10 11 12 12 15 16 17 18 18 20 22 22 25 25 28 28 2 3 4 5 23 6 21 27 18 22 16 20 12 20 11 13 14 16 13 15 28 17 25 19 30 21 23 24 26 27 29 30 1.4299 1.4101 1.44 1.4391 1.8553 0.965 1.8629 1.8109 0.9804 1.8331 0.9806 1.8676 1.8243 0.9814 0.9828 1.8886 0.9712 1.833 0.9785 0.9793 1.8614 0.9798 1.8519 0.9703 1.8317 0.9779 0.972 0.9655 0.9654 0.9813 0.9709 0.9815 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 1 6 6 21 11 11 13 9 9 13 8 8 11 7 7 19 8 8 9 7 7 23 17 17 26 15 15 29 1 1 1 1 1 1 4 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 23 6 21 27 21 27 27 13 14 14 13 15 15 11 17 17 19 30 30 9 21 21 23 24 24 26 27 27 29 30 30 108.0129 107.1714 112.3867 108.3691 113.1487 107.5194 122.4909 111.9644 116.2021 113.3122 105.8341 113.5974 94.7111 92.3862 103.7032 99.0987 91.5087 107.1041 102.9636 92.4676 103.0509 93.6602 104.2824 95.3907 99.1479 95.838 93.8563 104.6675 94.6877 108.5669 104.7436 106.7337 95.7634 104.4358 96.276 89.5405 104.7827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 18 16 12 10 10 12 16 5 4 5 18 18 16 12 10 10 12 16 5 4 5 7 8 9 11 13 15 17 21 23 27 30 7 8 9 11 13 15 17 21 23 27 22 20 20 16 12 28 25 20 22 25 28 22 20 20 16 12 28 25 20 22 25 8 3 1 1 1 1 2 7 19 8 1 8 3 1 1 1 1 2 7 19 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.6164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.7362 178.55 166.8856 168.7784 170.9028 167.5447 180.3386 164.616 174.4994 176.8676 173.0048 184.4191 170.3157 183.3258 176.0336 193.1616 180.7221 185.5969 177.3088 181.7017 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 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 27 27 1 1 6 6 21 21 11 11 14 14 13 13 14 14 13 13 15 15 9 9 13 13 11 11 17 17 8 8 11 11 19 19 30 30 7 7 19 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 4 4 4 5 5 5 5 5 5 5 5 5 22 22 20 20 20 20 20 20 25 25 25 25 25 25 12 12 12 12 16 16 16 16 20 20 20 20 28 28 28 28 20 20 20 20 25 25 25 25 22 22 22 22 28 28 28 23 23 23 6 21 27 6 21 27 6 21 27 7 24 8 9 8 9 8 9 17 26 17 26 17 26 9 15 9 15 8 17 8 17 8 21 8 21 29 30 29 30 9 21 9 21 26 27 26 27 23 24 23 24 15 29 15 -63.828 52.5085 175.1373 77.6715 -44.0891 -152.2528 -45.0002 -166.7607 85.0755 -164.628 73.6114 -34.5523 117.9817 9.9638 -105.0335 -8.8247 128.7251 -135.0661 13.0673 109.2761 106.8429 -1.0879 -122.3852 129.684 -13.4217 -121.3525 -41.9977 -148.504 61.9188 -44.5874 30.3947 133.4218 -68.696 34.3312 31.8113 -62.0928 134.9442 41.0401 -18.6871 -123.1862 73.7591 -30.74 -31.0757 73.6441 -124.2624 -19.5426 125.7638 20.1593 33.3687 -72.2358 42.0314 148.0836 -57.278 48.7743 131.2901 36.0538 26.06 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0323098632 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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:-1.1318,-1.3976,.1063;-.0975,-2.0936,.7712;-2.355,-1.8994,.5652;-1.0404,-.026,.4672;-1.0018,-1.463,-1.3296;-1.1899,-2.3388,-1.6828;.7937,1.2547,3.1598;.6238,1.0164,-3.0212;1.993,-.1997,-1.8818;.5993,2.422,-.4284;.3952,2.2923,-1.3823;2.8235,.6736,-.5869;2.1267,1.3481,-.4788;.064,1.7525,.011;2.7385,.1106,.2096;.0874,1.8339,-3.0608;-.8273,1.502,-2.9701;1.704,1.5716,2.9821;1.6156,2.1187,2.1948;1.4559,-.5785,-2.6114;.6734,-.945,-2.1694;-.7822,.4309,3.3181;-.9731,.3401,2.3747;-.4822,-.4473,3.5763;-2.4029,.6181,-2.6283;-2.7594,1.1169,-1.8868;-1.9774,-.153,-2.2106;2.4597,-.7785,1.747;1.6151,-1.1953,1.541;2.2179,.0325,2.2427; 0.000000 1.412881 0.000000 1.399564 2.275204 0.000000 1.421222 2.292648 2.290766 0.000000 1.443286 2.372533 2.368966 2.301164 0.000000 2.022383 2.697321 2.569829 3.161313 0.962802 0.000000 4.479559 4.208445 5.157057 3.500607 5.546695 6.348163 0.000000 4.323227 4.957226 5.498855 4.003136 3.413425 4.042002 6.187977 0.000000 3.892499 3.872340 5.270870 3.840510 3.296957 3.840058 5.382565 2.156847 0.000000 4.227497 4.723869 5.328216 3.079503 4.297620 5.238308 3.778326 2.949438 3.305845 0.000000 4.261765 4.910798 5.378371 3.294858 4.007110 4.904030 4.676166 2.089539 3.002122 0.984106 0.000000 4.518225 4.246586 5.896156 4.065719 4.444110 5.136418 4.300667 3.298839 1.768965 2.833637 3.024854 0.000000 4.300958 4.284153 5.632182 3.579533 4.291136 5.103148 3.876205 2.971988 2.093338 1.867859 2.169330 0.975817 0.000000 3.370768 3.923824 4.415361 2.142638 3.643231 4.602156 3.270421 3.170087 3.333942 0.963224 1.530461 3.022687 2.158276 0.000000 4.155004 3.635433 5.487279 3.790068 4.339999 5.001284 3.714162 3.966163 2.241875 3.213381 3.575591 0.979040 1.542535 3.144558 0.000000 4.686105 5.490314 5.749039 4.144670 3.879879 4.576243 6.287344 0.978602 3.026083 2.745438 1.766948 3.866906 3.325883 3.072947 4.549002 0.000000 4.238473 5.240053 5.138320 3.767698 3.393119 4.067001 6.345465 1.531032 3.469082 3.056420 2.154058 4.437841 3.867334 3.121521 4.976057 0.977277 0.000000 5.012749 4.644000 5.862124 4.050698 5.926344 6.739935 0.980064 6.124934 5.184478 3.684427 4.613071 3.846753 3.493752 3.398506 3.300224 6.260885 6.468438 0.000000 4.926862 4.764911 5.879309 3.825988 5.665818 6.540305 1.533989 5.422703 4.704946 2.829497 3.783561 3.359378 2.828994 2.703819 3.038822 5.480677 5.746659 0.962783 0.000000 3.840938 4.018742 5.134087 4.001825 2.909617 3.310785 6.091501 1.844992 0.981948 3.808210 3.298050 2.745293 2.951202 3.774652 3.174558 2.809729 3.109711 5.997635 5.513621 0.000000 2.939756 3.249674 4.190501 3.276166 1.944226 2.377270 5.766606 2.138920 1.542530 3.791207 3.343165 3.122001 3.198142 3.521634 3.322385 2.976647 2.980132 5.825195 5.414789 0.970568 0.000000 3.712305 3.650827 3.934760 2.898759 5.023618 5.731156 1.785323 6.519695 5.927787 4.461983 5.190858 5.320632 4.870227 3.660578 4.707514 6.589019 6.378932 2.755944 3.140038 6.417713 5.841599 0.000000 2.861871 3.043138 3.193599 1.943441 4.119982 4.866874 2.138904 5.667754 5.216075 3.829409 4.449576 4.826689 4.332126 2.942429 4.303085 5.735954 5.471593 3.008745 3.146003 5.621864 5.001122 0.966796 0.000000 3.655936 3.275179 3.831792 3.186730 5.036858 5.633511 2.167554 6.847803 5.998222 5.043805 5.732614 5.432859 5.145188 4.224803 4.692390 7.041265 6.839161 3.034508 3.590731 6.485435 5.881813 0.963277 1.518158 0.000000 3.627232 4.921849 4.066818 3.442950 2.824982 3.332903 6.642788 3.077891 4.533185 4.136041 3.490649 5.611204 5.066575 3.786599 5.894464 2.804779 1.838638 7.018002 6.454651 4.040067 3.480981 6.166182 5.210752 6.581912 0.000000 3.597776 4.945450 3.908193 3.130906 3.171022 3.800848 6.173473 3.569689 4.931398 3.887249 3.404005 5.749336 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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:-.1137,1.7341,.6099;.7133,1.2692,1.6798;.1177,3.1158,.4486;.3189,1.0589,-.5861;-1.502,1.4127,.8108;-1.9217,2.0061,1.4455;2.9155,-.6487,-1.409;-2.7174,-1.6496,-.0683;-1.2735,-1.7345,1.5845;-.1162,-1.6056,-1.4514;-1.0871,-1.7525,-1.4127;.2249,-2.6876,1.1667;.1555,-2.4329,.2245;-.013,-.6778,-1.1833;.9935,-2.1673,1.4789;-2.88,-1.7258,-1.0323;-2.9895,-.7934,-1.3126;2.8328,-1.5778,-1.1072;1.913,-1.8134,-1.3071;-2.1125,-1.2294,1.6479;-1.8686,-.313,1.4092;2.8784,1.1564,-1.7261;2.0129,1.2932,-1.3056;3.5095,1.5855,-1.1347;-2.9127,1.0395,-1.5661;-2.2658,1.1965,-2.2653;-2.4272,1.2336,-.7356;2.4292,-.9895,1.6082;1.9005,-.1753,1.5902;2.6488,-1.1663,.6681; 0.4897359 0.4233478 0.3408477 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= 1.86D-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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 4.48369542e-01 2.28626354e+00 -7.35627023e-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 0.001685648 0.001330412 -0.007996825 0.008786646 -0.003729337 0.005156860 -0.009171147 -0.003937742 0.002870351 0.001653002 0.010053605 0.004028660 0.001083932 0.002029333 -0.004637687 -0.000421485 -0.001745263 0.000653797 -0.002288698 -0.000413394 0.000922606 0.001567295 -0.001885501 -0.000374701 0.001563035 0.000496019 0.001309981 0.002615581 0.002098858 0.000837731 -0.000211299 0.000329321 -0.001602821 0.002632320 -0.000148487 -0.002170662 -0.001801599 0.002445785 0.000340830 -0.003287611 -0.003571127 0.002797198 0.000620924 -0.001135999 0.001806722 0.000894789 0.002618425 -0.000991920 -0.002444790 -0.000670076 -0.000471544 0.002333839 -0.000123920 0.001650436 0.000173455 0.002489768 -0.002781987 0.001573338 0.000242197 -0.003474540 -0.004796839 -0.001954721 0.002607807 -0.000014613 0.002334735 0.002235143 -0.001411600 -0.000840948 -0.005393636 0.000325869 -0.002985859 0.001563113 -0.000689791 0.001937378 -0.003621567 -0.002044045 0.001865173 0.002305132 0.002905865 -0.004609830 0.002862260 0.002974697 -0.000905196 -0.000202952 -0.005000529 -0.003134692 -0.001638169 0.000193810 0.001521084 0.001410384 0.010053605 0.002967573 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59425664958 -1012.59425757976 -0.000000930179 -1012.59425757784 0.000000001922 -1012.59425759091 -0.000000013073 -1012.59425759109 -0.000000000181 -1012.59425759113 -0.000000000036 -1012.59425759 6 1.009317585876e+03 -4.561812036375e+03 1.466852999962e+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) PT45274.600S Tue Aug 1 19:30:52 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 0.983335 -0.462970 -0.458426 -0.498261 -0.785118 0.320921 0.410811 0.368993 0.425811 -0.772409 0.442738 -0.835115 0.375516 0.338156 0.424762 -0.802822 0.402759 -0.737497 0.325489 -0.805710 0.380519 -0.642405 0.318022 0.308277 -0.691218 0.304313 0.377383 -0.769939 0.338727 0.415358 -1.00000 -24.65255 -24.64235 -24.63835 -19.12984 -19.12197 -19.12084 -19.11899 -19.11780 -19.11456 -19.11136 -19.11075 -19.10883 -6.85531 -1.19915 -1.15827 -1.15069 -1.02152 -1.01902 -1.01407 -1.00792 -1.00529 -1.00206 -0.99727 -0.99334 -0.98469 -0.58130 -0.54154 -0.53579 -0.53220 -0.52855 -0.52602 -0.52192 -0.51780 -0.51504 -0.51222 -0.49785 -0.49235 -0.43486 -0.42793 -0.42486 -0.41621 -0.41119 -0.40595 -0.40201 -0.39955 -0.39556 -0.39181 -0.38649 -0.38518 -0.38208 -0.36997 -0.35544 -0.32731 -0.32317 -0.32115 -0.31868 -0.31660 -0.31429 -0.31302 -0.31116 -0.30784 -0.00521 0.01982 0.02723 0.03003 0.06837 0.07040 0.07810 0.08354 0.09333 0.11358 0.11763 0.12301 0.12929 0.13074 0.13676 0.14171 0.14381 0.15337 0.16171 0.16675 0.17191 0.17817 0.18259 0.18789 0.19065 0.19481 0.19727 0.20297 0.20671 0.21321 0.22059 0.23006 0.23466 0.23808 0.24160 0.24411 0.24965 0.25383 0.25533 0.25928 0.26638 0.27109 0.27183 0.27431 0.27839 0.28011 0.28329 0.29359 0.29587 0.29743 0.30381 0.30993 0.32317 0.33136 0.34258 0.35354 0.35664 0.36631 0.38797 0.40639 0.41014 0.42140 0.42923 0.44472 0.46536 0.47467 0.48579 0.49284 0.49866 0.50559 0.51909 0.52915 0.53471 0.54083 0.55075 0.55615 0.56296 0.56899 0.57245 0.57898 0.58354 0.60596 0.61498 0.61725 0.62274 0.64580 0.65023 0.66548 0.67475 0.69203 0.69677 0.71098 0.71921 0.80325 0.95482 0.96243 0.97423 0.97704 0.98299 0.98908 0.99846 1.00154 1.00804 1.01819 1.02377 1.03331 1.03853 1.04319 1.05908 1.06149 1.06808 1.07917 1.08478 1.09714 1.10852 1.12346 1.12375 1.13326 1.14326 1.14976 1.16526 1.17891 1.20148 1.24292 1.25161 1.26852 1.27303 1.28126 1.29162 1.30115 1.31212 1.32862 1.33283 1.34124 1.35224 1.36083 1.37660 1.38285 1.38555 1.38847 1.39334 1.39850 1.40989 1.42333 1.43211 1.44127 1.44948 1.45501 1.46384 1.46895 1.47480 1.47624 1.48611 1.51140 1.51743 1.53291 1.54893 1.56040 1.56626 1.57785 1.59172 1.60899 1.62078 1.63369 1.64083 1.67858 1.68513 1.69860 1.70577 1.71338 1.73620 1.76598 1.77231 1.78461 1.79214 1.81985 1.83064 1.84925 1.99408 2.02550 2.03626 2.05231 2.06501 2.11970 2.16912 2.17379 2.19660 2.23862 2.27778 2.28673 2.30925 2.31975 2.32707 2.36458 2.37149 2.39067 2.40443 2.42108 2.42394 2.46270 2.49116 2.58525 2.60983 2.67645 2.68985 2.69539 2.70231 2.72403 2.73306 2.73999 2.75051 2.75362 2.75728 2.76714 2.79416 2.80130 2.81485 2.84237 3.06737 3.08915 3.09092 3.10107 3.10290 3.12076 3.12668 3.13065 3.13547 3.14164 3.15053 3.15415 3.15669 3.16716 3.17048 3.17567 3.18118 3.22201 3.24704 3.31948 3.32371 3.33325 3.33779 3.35207 3.36069 3.38102 3.40901 3.52841 3.68263 3.70145 3.71431 3.72417 3.75557 3.76419 3.78082 3.79519 3.80921 3.81763 3.82159 3.83774 3.84853 3.85344 3.88143 3.88346 3.90748 3.91219 3.92283 3.93835 3.94226 3.94951 3.95956 3.96241 3.98212 4.02371 4.09993 4.20977 4.23688 4.35795 4.65003 4.66941 5.01440 5.02621 5.03984 5.04368 5.05333 5.06265 5.06989 5.10490 5.12151 5.31669 5.34659 5.37544 5.39331 5.40217 5.43986 5.45473 5.48189 5.51588 5.57626 5.64094 5.67990 5.69675 5.72597 5.73330 5.74462 5.77614 5.78460 6.31770 6.35982 6.38931 6.39798 6.46735 6.49242 6.62639 6.64612 6.66993 14.56172 49.88040 49.90239 49.91051 49.92182 49.93014 49.94599 49.95433 49.97074 49.98274 66.83718 66.84411 66.85597 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 0.973953 -0.471717 -0.439505 -0.485643 -0.771210 0.332357 0.391006 0.373015 0.407654 -0.816925 0.446629 -0.787687 0.367253 0.347823 0.390508 -0.785498 0.390147 -0.734697 0.346106 -0.804858 0.392545 -0.660722 0.318121 0.314723 -0.700586 0.305671 0.386835 -0.774113 0.347965 0.400849 -1.00000 2.81306601e-01 2.68618547e+00 -7.11556215e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7150 6.8276 -1.8086 7.0992 -120.9197 -119.3479 -105.1861 -1.2114 -3.6891 4.2764 -5.7685 -4.1967 9.9652 -1.2114 -3.6891 4.2764 62.8473 41.4959 -12.3680 2.6478 84.6789 24.1974 -24.7561 35.3483 -4.9143 -8.2370 -2401.1928 -1818.6907 -985.4875 93.4665 -91.4555 -11.7595 37.6642 51.8062 29.9621 -691.7158 -655.5760 -465.2100 26.4286 -30.7731 -43.3644 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5942576 4.5E-9 2.926E-5 -3.2557556,6.7278521,-3.4720965,-2.8300125,-1.1989969,4.0676674 C01 [X(B1F3H17O9)] -2.4471209 -0.9649431 0.938894 -0.000033055 0.000031111 0.000114603 0.000066141 -0.000015350 -0.000004677 -0.000006468 -0.000018020 -0.000015635 0.000008447 -0.000022811 -0.000001309 -0.000022319 -0.000016510 -0.000094909 0.000015555 0.000003083 -0.000012603 0.000017036 -0.000005189 0.000002794 0.000014903 -0.000031923 -0.000013893 0.000004334 -0.000004625 0.000022883 0.000042070 0.000034060 0.000019814 -0.000028992 0.000015635 -0.000029713 0.000068580 0.000045187 -0.000018825 -0.000045584 0.000023868 0.000019356 -0.000023274 -0.000040303 0.000012135 -0.000023323 -0.000007756 -0.000008559 0.000001656 0.000038206 0.000030559 -0.000019594 0.000008980 0.000005417 0.000003456 -0.000000623 0.000021967 -0.000009789 0.000011075 -0.000029979 -0.000015926 0.000026424 -0.000022234 0.000019478 0.000012405 -0.000008684 -0.000040082 0.000000830 0.000013345 -0.000007585 -0.000017074 -0.000017977 0.000010937 -0.000029332 0.000012929 -0.000048434 -0.000013949 -0.000055124 0.000010341 0.000017282 0.000028751 0.000034096 -0.000044920 0.000023078 0.000034984 0.000004644 0.000016706 -0.000023896 -0.000030704 -0.000022763 -0.000003695 0.000026297 0.000012549 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:-.9676,-1.4809,.0729;.206,-2.1207,.581;-2.0916,-2.148,.602;-.9651,-.1301,.5718;-.9755,-1.4119,-1.3645;-1.2147,-2.2565,-1.7651;.642,1.4287,2.8788;.6548,1.1047,-2.9884;2.0088,-.2521,-1.9164;.5658,2.1196,-.2236;.443,2.2067,-1.1948;2.9416,.5822,-.589;2.208,1.2106,-.4331;.0017,1.3651,.0128;2.9041,.0011,.1984;.1474,1.9438,-2.9846;-.7759,1.6436,-2.852;1.5226,1.7164,2.558;1.3543,2.0479,1.6618;1.4166,-.5633,-2.6343;.6236,-.901,-2.1723;-.9756,.6564,3.2628;-1.088,.2646,2.3804;-.8256,-.0962,3.8486;-2.3503,.7992,-2.3644;-2.6818,1.2589,-1.5829;-1.9226,-.0095,-2.0095;2.4235,-.8304,1.793;1.6244,-1.2628,1.4505;2.1117,.0331,2.1401; Gaussian 16 GINC-BELVIS12 LAMSABHI Optimization acidity/ CONF53 water 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:-.9676,-1.4809,.0729;.206,-2.1207,.581;-2.0916,-2.148,.602;-.9651,-.1301,.5718;-.9755,-1.4119,-1.3645;-1.2147,-2.2565,-1.7651;.642,1.4287,2.8788;.6548,1.1047,-2.9884;2.0088,-.2521,-1.9164;.5658,2.1196,-.2236;.443,2.2067,-1.1948;2.9416,.5822,-.589;2.208,1.2106,-.4331;.0017,1.3651,.0128;2.9041,.0011,.1984;.1474,1.9438,-2.9846;-.7759,1.6436,-2.852;1.5226,1.7164,2.558;1.3543,2.0479,1.6618;1.4166,-.5633,-2.6343;.6236,-.901,-2.1723;-.9756,.6564,3.2628;-1.088,.2646,2.3804;-.8256,-.0962,3.8486;-2.3503,.7992,-2.3644;-2.6818,1.2589,-1.5829;-1.9226,-.0095,-2.0095;2.4235,-.8304,1.793;1.6244,-1.2628,1.4505;2.1117,.0331,2.1401; Optimization acidity/ CONF53 water 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/water/CONF53/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 1 1 1 1 4 5 5 5 7 7 8 8 9 9 10 10 10 11 12 12 15 16 17 18 18 20 22 22 25 25 28 28 2 3 4 5 23 6 21 27 18 22 16 20 12 20 11 13 14 16 13 15 28 17 25 19 30 21 23 24 26 27 29 30 1.4299 1.4101 1.44 1.4391 1.8553 0.965 1.8629 1.8109 0.9804 1.8331 0.9806 1.8676 1.8243 0.9814 0.9828 1.8886 0.9712 1.833 0.9785 0.9793 1.8614 0.9798 1.8519 0.9703 1.8317 0.9779 0.972 0.9655 0.9654 0.9813 0.9709 0.9815 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 1 6 6 21 11 11 13 9 9 13 8 8 11 7 7 19 8 8 9 7 7 23 17 17 26 15 15 29 1 1 1 1 1 1 4 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 23 6 21 27 21 27 27 13 14 14 13 15 15 11 17 17 19 30 30 9 21 21 23 24 24 26 27 27 29 30 30 108.0129 107.1714 112.3867 108.3691 113.1487 107.5194 122.4909 111.9644 116.2021 113.3122 105.8341 113.5974 94.7111 92.3862 103.7032 99.0987 91.5087 107.1041 102.9636 92.4676 103.0509 93.6602 104.2824 95.3907 99.1479 95.838 93.8563 104.6675 94.6877 108.5669 104.7436 106.7337 95.7634 104.4358 96.276 89.5405 104.7827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 18 16 12 10 10 12 16 5 4 5 18 18 16 12 10 10 12 16 5 4 5 18 7 8 9 11 13 15 17 21 23 27 30 7 8 9 11 13 15 17 21 23 27 30 22 20 20 16 12 28 25 20 22 25 28 22 20 20 16 12 28 25 20 22 25 28 8 3 1 1 1 1 2 7 19 8 1 8 3 1 1 1 1 2 7 19 8 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.6164 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.7362 178.55 166.8856 168.7784 170.9028 167.5447 180.3386 164.616 174.4994 176.8676 173.0048 184.4191 170.3157 183.3258 176.0336 193.1616 180.7221 185.5969 177.3088 181.7017 172.9246 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 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 27 27 1 1 6 6 21 21 11 11 14 14 13 13 14 14 13 13 15 15 9 9 13 13 11 11 17 17 8 8 11 11 19 19 30 30 7 7 19 19 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 4 4 4 5 5 5 5 5 5 5 5 5 22 22 20 20 20 20 20 20 25 25 25 25 25 25 12 12 12 12 16 16 16 16 20 20 20 20 28 28 28 28 20 20 20 20 25 25 25 25 22 22 22 22 28 28 28 28 23 23 23 6 21 27 6 21 27 6 21 27 7 24 8 9 8 9 8 9 17 26 17 26 17 26 9 15 9 15 8 17 8 17 8 21 8 21 29 30 29 30 9 21 9 21 26 27 26 27 23 24 23 24 15 29 15 29 -63.828 52.5085 175.1373 77.6715 -44.0891 -152.2528 -45.0002 -166.7607 85.0755 -164.628 73.6114 -34.5523 117.9817 9.9638 -105.0335 -8.8247 128.7251 -135.0661 13.0673 109.2761 106.8429 -1.0879 -122.3852 129.684 -13.4217 -121.3525 -41.9977 -148.504 61.9188 -44.5874 30.3947 133.4218 -68.696 34.3312 31.8113 -62.0928 134.9442 41.0401 -18.6871 -123.1862 73.7591 -30.74 -31.0757 73.6441 -124.2624 -19.5426 125.7638 20.1593 33.3687 -72.2358 42.0314 148.0836 -57.278 48.7743 131.2901 36.0538 26.06 -69.1763 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00071 0.00127 0.00193 0.00203 0.00238 0.00294 0.00339 0.00364 0.00396 0.00442 0.00472 0.00540 0.00608 0.00628 0.00681 0.00724 0.00754 0.00771 0.00862 0.00892 0.00931 0.00984 0.01040 0.01055 0.01074 0.01099 0.01189 0.01229 0.01273 0.01345 0.01362 0.01425 0.01515 0.01612 0.01630 0.01743 0.01780 0.01835 0.01958 0.02013 0.02239 0.02377 0.02689 0.03154 0.03308 0.03915 0.05300 0.05461 0.05654 0.05869 0.06342 0.06555 0.06861 0.07206 0.07571 0.07639 0.10697 0.12273 0.13370 0.14395 0.20404 0.23427 0.25818 0.26520 0.31812 0.38577 0.41461 0.43780 0.44160 0.45254 0.45661 0.46157 0.46723 0.47210 0.47863 0.48905 0.49347 0.49498 0.49993 0.50476 0.52582 0.52603 0.52625 Angle between quadratic step and forces= 76.78 degrees. 1 2 3 0.00267058 0.00001109 0.00000000 0.00000933 0.00000152 0.00000152 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 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 A58 A59 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 2.70216 2.66476 2.72114 2.71955 3.50603 1.82350 3.52045 3.42219 1.85264 3.46411 1.85305 3.52922 3.44738 1.85451 1.85713 3.56903 1.83527 3.46385 1.84905 1.85063 3.51760 1.85163 3.49959 1.83359 3.46133 1.84797 1.83675 1.82455 1.82434 1.85438 1.83482 1.85477 1.88518 1.87049 1.96152 1.89140 1.97482 1.87657 2.13787 1.95415 2.02811 1.97767 1.84715 1.98265 1.65302 1.61244 1.80996 1.72960 1.59713 1.86932 1.79705 1.61386 1.79858 1.63468 1.82007 1.66488 1.73046 1.67269 1.63810 1.82679 1.65261 1.89485 1.82812 1.86285 1.67139 1.82275 1.68033 1.56278 1.82880 3.01272 2.92755 3.11628 2.91270 2.94574 2.98282 2.92421 3.14750 2.87309 3.04559 3.08692 3.01950 3.21872 2.97257 3.19964 3.07237 3.37131 3.15420 3.23928 3.09462 3.17129 3.01810 -1.11401 0.91645 3.05672 1.35562 -0.76950 -2.65731 -0.78540 -2.91052 1.48485 -2.87330 1.28476 -0.60305 2.05917 0.17390 -1.83318 -0.15402 2.24668 -2.35735 0.22807 1.90723 1.86476 -0.01899 -2.13603 2.26341 -0.23425 -2.11800 -0.73300 -2.59188 1.08069 -0.77820 0.53049 2.32865 -1.19897 0.59919 0.55521 -1.08372 2.35522 0.71628 -0.32615 -2.15000 1.28734 -0.53651 -0.54237 1.28533 -2.16879 -0.34108 2.19499 0.35185 0.58239 -1.26075 0.73359 2.58455 -0.99969 0.85127 2.29144 0.62926 0.45483 -1.20735 0.00005 0.00001 -0.00001 0.00010 -0.00000 -0.00000 0.00002 -0.00001 0.00002 0.00003 0.00004 -0.00001 0.00001 0.00002 0.00003 -0.00001 0.00004 -0.00000 0.00003 0.00002 0.00001 0.00002 0.00001 0.00004 0.00000 0.00000 0.00002 0.00002 0.00003 0.00004 0.00005 0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 -0.00007 -0.00025 0.00041 0.00042 -0.00002 0.00112 -0.00098 -0.00014 0.00355 0.00014 -0.00146 0.00196 -0.00003 0.00013 -0.00114 0.00009 -0.00102 0.00013 -0.00000 0.00124 -0.00001 0.00203 0.00006 0.00003 -0.00003 0.00002 0.00004 0.00009 0.00017 0.00009 0.00005 0.00016 0.00005 -0.00026 0.00018 -0.00003 -0.00008 0.00158 0.00014 -0.00171 0.00039 0.00039 0.00071 -0.00000 0.00077 -0.00000 -0.00049 -0.00101 -0.00318 -0.00015 0.00032 -0.00005 0.00023 0.00011 0.00152 0.00019 0.00063 0.00055 0.00016 -0.00116 -0.00123 -0.00008 -0.00811 -0.00061 -0.00023 0.00062 -0.00031 0.00020 0.00010 -0.00032 0.00137 0.00006 0.00033 0.00075 -0.00113 0.00022 -0.00195 0.00107 0.00140 0.00009 0.00069 -0.00073 0.00081 -0.00009 0.00032 -0.00259 0.00033 0.00136 -0.00035 -0.00044 -0.00684 -0.00655 -0.00652 -0.00125 -0.00057 0.00022 -0.00124 -0.00056 0.00023 -0.00140 -0.00072 0.00008 0.00285 0.00517 -0.00192 -0.00114 -0.00125 -0.00047 -0.00204 -0.00126 0.00111 0.00964 0.00207 0.01060 0.00276 0.01130 -0.00117 0.00223 -0.00111 0.00229 0.00107 0.00101 0.00152 0.00147 0.00123 0.00062 0.00060 -0.00001 0.00150 0.00140 0.00025 0.00015 -0.00020 0.00001 -0.00040 -0.00019 -0.00258 -0.00109 -0.00274 -0.00125 0.00260 0.00199 0.00206 0.00145 0.00047 0.00002 0.00002 -0.00043 0.00021 -0.00007 -0.00025 0.00041 0.00042 -0.00002 0.00111 -0.00098 -0.00014 0.00355 0.00014 -0.00146 0.00196 -0.00003 0.00013 -0.00114 0.00009 -0.00102 0.00013 -0.00000 0.00124 -0.00001 0.00203 0.00006 0.00003 -0.00004 0.00002 0.00004 0.00009 0.00017 0.00009 0.00005 0.00016 0.00005 -0.00026 0.00018 -0.00003 -0.00008 0.00157 0.00014 -0.00170 0.00039 0.00039 0.00072 -0.00001 0.00077 -0.00000 -0.00049 -0.00101 -0.00318 -0.00015 0.00032 -0.00005 0.00023 0.00011 0.00152 0.00019 0.00063 0.00055 0.00016 -0.00116 -0.00123 -0.00008 -0.00811 -0.00061 -0.00024 0.00062 -0.00031 0.00020 0.00010 -0.00032 0.00137 0.00006 0.00033 0.00074 -0.00113 0.00022 -0.00195 0.00107 0.00139 0.00009 0.00069 -0.00073 0.00081 -0.00009 0.00033 -0.00259 0.00033 0.00136 -0.00035 -0.00045 -0.00684 -0.00655 -0.00652 -0.00125 -0.00057 0.00022 -0.00124 -0.00056 0.00023 -0.00140 -0.00072 0.00008 0.00286 0.00517 -0.00192 -0.00114 -0.00125 -0.00047 -0.00204 -0.00126 0.00111 0.00964 0.00207 0.01060 0.00276 0.01130 -0.00117 0.00223 -0.00111 0.00229 0.00107 0.00101 0.00152 0.00147 0.00123 0.00062 0.00060 -0.00001 0.00150 0.00140 0.00025 0.00015 -0.00020 0.00001 -0.00040 -0.00019 -0.00258 -0.00109 -0.00274 -0.00126 0.00260 0.00199 0.00206 0.00145 0.00047 0.00002 0.00002 -0.00043 2.70237 2.66469 2.72090 2.71996 3.50645 1.82348 3.52156 3.42122 1.85250 3.46766 1.85319 3.52776 3.44934 1.85448 1.85726 3.56789 1.83536 3.46283 1.84918 1.85063 3.51884 1.85162 3.50162 1.83364 3.46136 1.84794 1.83677 1.82459 1.82443 1.85454 1.83491 1.85482 1.88534 1.87054 1.96126 1.89158 1.97479 1.87648 2.13944 1.95428 2.02640 1.97806 1.84755 1.98336 1.65302 1.61321 1.80996 1.72911 1.59611 1.86613 1.79690 1.61419 1.79853 1.63490 1.82018 1.66640 1.73065 1.67332 1.63866 1.82695 1.65145 1.89362 1.82804 1.85474 1.67077 1.82251 1.68095 1.56247 1.82900 3.01283 2.92723 3.11765 2.91277 2.94607 2.98356 2.92308 3.14772 2.87114 3.04666 3.08832 3.01960 3.21941 2.97184 3.20045 3.07228 3.37163 3.15160 3.23960 3.09598 3.17094 3.01766 -1.12085 0.90990 3.05020 1.35437 -0.77007 -2.65709 -0.78665 -2.91109 1.48508 -2.87470 1.28405 -0.60297 2.06202 0.17907 -1.83510 -0.15517 2.24543 -2.35782 0.22603 1.90596 1.86587 -0.00934 -2.13396 2.27402 -0.23149 -2.10670 -0.73417 -2.58965 1.07958 -0.77591 0.53155 2.32966 -1.19745 0.60066 0.55644 -1.08310 2.35582 0.71628 -0.32465 -2.14861 1.28759 -0.53637 -0.54257 1.28534 -2.16919 -0.34128 2.19242 0.35075 0.57966 -1.26201 0.73619 2.58654 -0.99763 0.85272 2.29191 0.62928 0.45485 -1.20778 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000016 0.016398 0.002671 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.112423e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1073.0707283142 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) -0.0337488699 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.429921 0.000000 1.410130 2.297867 0.000000 1.439968 2.309538 2.311227 0.000000 1.439125 2.383953 2.378045 2.322117 0.000000 2.010233 2.746093 2.526706 3.169370 0.964954 0.000000 4.350831 4.250711 5.044725 3.214848 5.356405 6.212445 0.000000 4.323065 4.831649 5.569003 4.101630 3.409935 4.035967 5.876139 0.000000 3.785003 3.602575 5.172096 3.879458 3.248945 3.798915 5.261881 2.196310 0.000000 3.924613 4.330901 5.094666 2.835024 4.018478 4.969554 3.179337 2.946476 3.251601 0.000000 4.146714 4.683559 5.349418 3.250259 3.890357 4.795155 4.151982 2.115699 3.003059 0.982750 0.000000 4.469460 4.019695 5.848567 4.137287 4.463294 5.168781 4.246247 3.355526 1.824274 2.853353 3.041190 0.000000 4.193449 4.016775 5.553294 3.588356 4.228433 5.050790 3.670027 2.992152 2.092697 1.888650 2.165030 0.978475 0.000000 3.007187 3.537724 4.131767 1.866291 3.250188 4.213917 2.937337 3.082417 3.219580 0.971182 1.536616 3.101260 2.256170 0.000000 4.147545 3.453747 5.453350 3.889418 4.414796 5.090884 3.786801 4.053764 2.310388 3.183362 3.586425 0.979312 1.531793 3.212262 0.000000 4.724424 5.407109 5.883873 4.264552 3.891786 4.580954 5.906709 0.980590 3.070560 2.797992 1.832990 3.924326 3.360571 3.056197 4.637339 0.000000 4.284205 5.188363 5.295073 3.860588 3.404137 4.072403 5.907539 1.534791 3.496236 2.989159 2.132898 4.479635 3.865464 2.981524 5.054190 0.979840 0.000000 4.753869 4.512784 5.641078 3.680140 5.604688 6.478132 0.980374 5.647091 4.912387 2.969105 3.935648 3.633684 3.110077 2.985702 3.227754 5.715167 5.878499 0.000000 4.513081 4.456871 5.531978 3.363255 5.153262 6.072164 1.540113 4.796115 4.303664 2.044904 3.002586 3.119887 2.412138 2.239335 2.955078 4.801659 5.007539 0.970291 0.000000 3.722281 3.772167 5.029201 4.017350 2.838015 3.247492 5.912934 1.867581 0.981363 3.705815 3.269987 2.796623 2.935715 3.567598 3.248955 2.831788 3.118361 5.671722 5.027764 0.000000 2.812323 3.040154 4.077315 3.263158 1.862941 2.320059 5.562518 2.165598 1.550927 3.595070 3.262803 3.174835 3.161329 3.208847 3.410960 2.996600 2.982503 5.480378 4.891803 0.977906 0.000000 3.839742 4.037410 4.023679 2.803638 5.068526 5.815702 1.833128 6.475796 6.046153 4.083080 4.928038 5.494182 4.909413 3.466959 4.987168 6.476717 6.197204 2.803753 3.150825 6.479663 5.875638 0.000000 2.895837 3.256042 3.160781 1.855313 4.104620 4.853623 2.143899 5.706756 5.321630 3.599583 4.347173 5.015546 4.435623 2.829208 4.557108 5.755810 5.420136 2.992359 3.108261 5.666205 5.001541 0.971968 0.000000 4.024127 3.979976 4.043895 3.280016 5.378707 6.027656 2.328022 7.097762 6.425998 4.840329 5.687588 5.860403 5.407787 4.187311 5.219589 7.197295 6.923023 3.234969 3.759165 6.875617 6.244946 0.965511 1.534467 0.000000 3.612677 4.871922 4.189607 3.376922 2.789027 3.314495 6.069744 3.084297 4.506444 3.850963 3.339422 5.585977 4.967620 3.391711 5.900314 2.816576 1.851906 6.330170 5.611919 4.014751 3.430976 5.794479 4.938960 6.459792 0.000000 3.631402 4.944038 4.090180 3.085307 3.176842 3.813620 5.566285 3.623734 4.939273 3.624224 3.288351 5.750487 5.023381 3.123944 5.996446 3.230754 2.321868 5.918915 5.238376 4.606755 3.992270 5.172550 4.386062 5.897800 0.965401 0.000000 2.722747 3.962089 3.379603 2.755722 1.810946 2.368484 5.704447 2.973593 3.939980 3.730147 3.342333 5.101732 4.586409 3.111622 5.307681 3.008483 2.181164 5.975753 5.333726 3.441918 2.702637 5.397869 4.476948 5.960565 0.981293 1.538594 0.000000 3.857611 2.837476 4.851891 3.669389 4.675559 5.284933 3.075119 5.452888 3.776949 4.027389 4.698139 2.817343 3.027824 3.722091 1.861433 5.975073 6.158896 2.807626 3.073203 4.548196 4.355195 3.990579 3.724821 3.914232 6.536695 6.467277 5.832703 0.000000 2.943471 1.871946 3.913156 2.959920 3.834888 4.403273 3.201497 5.123399 3.536264 3.919703 4.520044 3.049343 3.163348 3.406793 2.191534 5.668708 5.720176 3.179995 3.328385 4.149529 3.775894 3.705127 3.248808 3.621389 5.882545 5.839924 5.111126 0.970946 0.000000 4.005946 3.271345 4.979066 3.457343 4.888871 5.617682 2.157197 5.438005 4.067761 3.511437 4.316255 2.904822 2.831477 3.278933 2.097374 5.811301 5.987703 1.831656 2.204889 4.861469 4.656561 3.343710 3.217021 3.400525 6.386468 6.192013 5.787565 0.981502 1.546738 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:-.1137,1.7341,.6099;.7133,1.2692,1.6798;.1177,3.1158,.4486;.3189,1.0589,-.5861;-1.502,1.4127,.8108;-1.9217,2.0061,1.4455;2.9155,-.6487,-1.409;-2.7174,-1.6496,-.0683;-1.2735,-1.7345,1.5845;-.1162,-1.6056,-1.4514;-1.0871,-1.7525,-1.4127;.2249,-2.6876,1.1667;.1555,-2.4329,.2245;-.013,-.6778,-1.1833;.9935,-2.1673,1.4789;-2.88,-1.7258,-1.0323;-2.9895,-.7934,-1.3126;2.8328,-1.5778,-1.1072;1.913,-1.8134,-1.3071;-2.1125,-1.2294,1.6479;-1.8686,-.313,1.4092;2.8784,1.1564,-1.7261;2.0129,1.2932,-1.3056;3.5095,1.5855,-1.1347;-2.9127,1.0395,-1.5661;-2.2658,1.1965,-2.2653;-2.4272,1.2336,-.7356;2.4292,-.9895,1.6082;1.9005,-.1753,1.5902;2.6488,-1.1663,.6681; 0.4897359 0.4233478 0.3408477 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= 1.86D-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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59425759117 -1012.59425759 1 1.009317585485e+03 -4.561812029308e+03 1.466852993286e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 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= 4.53D+01 1.01D+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= 2.21D+00 1.40D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 5.40D-02 2.02D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.84D-04 8.99D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 3.64D-07 4.32D-05. 64 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 5.00D-10 2.23D-06. 7 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 4.37D-13 7.17D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 5.82D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.21D-15 Solved reduced A of dimension 524 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.129 0.518 119.782 0.675 -0.000 116.859 111.006 0.879 112.077 0.696 0.440 109.736 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18611.900S Tue Aug 1 20:09:41 2023 -24.65255 -24.64235 -24.63835 -19.12984 -19.12197 -19.12084 -19.11899 -19.11780 -19.11456 -19.11136 -19.11075 -19.10883 -6.85531 -1.19915 -1.15827 -1.15069 -1.02152 -1.01902 -1.01407 -1.00792 -1.00529 -1.00206 -0.99727 -0.99334 -0.98469 -0.58130 -0.54154 -0.53579 -0.53220 -0.52855 -0.52602 -0.52192 -0.51780 -0.51504 -0.51222 -0.49785 -0.49235 -0.43486 -0.42793 -0.42486 -0.41621 -0.41119 -0.40595 -0.40201 -0.39955 -0.39556 -0.39181 -0.38649 -0.38518 -0.38208 -0.36997 -0.35544 -0.32731 -0.32317 -0.32115 -0.31868 -0.31660 -0.31429 -0.31302 -0.31116 -0.30784 -0.00521 0.01982 0.02723 0.03003 0.06837 0.07040 0.07810 0.08354 0.09333 0.11358 0.11763 0.12301 0.12929 0.13074 0.13676 0.14171 0.14381 0.15337 0.16171 0.16675 0.17191 0.17817 0.18259 0.18789 0.19065 0.19481 0.19727 0.20297 0.20671 0.21321 0.22059 0.23006 0.23466 0.23808 0.24160 0.24411 0.24965 0.25383 0.25533 0.25928 0.26638 0.27109 0.27183 0.27431 0.27839 0.28011 0.28329 0.29359 0.29587 0.29743 0.30381 0.30993 0.32317 0.33136 0.34258 0.35354 0.35664 0.36631 0.38797 0.40639 0.41014 0.42140 0.42923 0.44472 0.46536 0.47467 0.48579 0.49284 0.49866 0.50559 0.51909 0.52915 0.53471 0.54083 0.55075 0.55615 0.56296 0.56899 0.57245 0.57898 0.58354 0.60596 0.61498 0.61725 0.62274 0.64580 0.65023 0.66548 0.67475 0.69203 0.69677 0.71098 0.71921 0.80325 0.95482 0.96243 0.97423 0.97704 0.98299 0.98908 0.99846 1.00154 1.00804 1.01819 1.02377 1.03331 1.03853 1.04319 1.05908 1.06149 1.06808 1.07917 1.08478 1.09714 1.10852 1.12346 1.12375 1.13326 1.14326 1.14976 1.16526 1.17891 1.20148 1.24292 1.25161 1.26852 1.27303 1.28126 1.29162 1.30115 1.31212 1.32862 1.33283 1.34124 1.35224 1.36083 1.37660 1.38285 1.38555 1.38847 1.39334 1.39850 1.40989 1.42333 1.43211 1.44127 1.44948 1.45501 1.46384 1.46895 1.47480 1.47624 1.48611 1.51140 1.51743 1.53291 1.54893 1.56040 1.56626 1.57785 1.59172 1.60899 1.62078 1.63369 1.64083 1.67858 1.68513 1.69860 1.70577 1.71338 1.73620 1.76598 1.77231 1.78461 1.79214 1.81985 1.83064 1.84925 1.99408 2.02550 2.03626 2.05231 2.06501 2.11970 2.16911 2.17378 2.19660 2.23862 2.27778 2.28673 2.30925 2.31975 2.32707 2.36458 2.37149 2.39067 2.40443 2.42108 2.42394 2.46270 2.49116 2.58525 2.60983 2.67645 2.68985 2.69539 2.70231 2.72403 2.73306 2.73999 2.75051 2.75362 2.75728 2.76714 2.79416 2.80130 2.81485 2.84237 3.06737 3.08915 3.09092 3.10107 3.10290 3.12076 3.12668 3.13065 3.13547 3.14164 3.15053 3.15415 3.15669 3.16716 3.17048 3.17567 3.18118 3.22201 3.24704 3.31948 3.32371 3.33325 3.33779 3.35207 3.36069 3.38102 3.40901 3.52841 3.68263 3.70145 3.71431 3.72417 3.75557 3.76419 3.78082 3.79519 3.80921 3.81763 3.82159 3.83774 3.84853 3.85344 3.88143 3.88346 3.90748 3.91219 3.92283 3.93835 3.94226 3.94951 3.95956 3.96241 3.98212 4.02371 4.09993 4.20977 4.23688 4.35795 4.65003 4.66941 5.01440 5.02621 5.03984 5.04368 5.05333 5.06265 5.06989 5.10490 5.12151 5.31669 5.34659 5.37544 5.39331 5.40217 5.43986 5.45473 5.48189 5.51588 5.57626 5.64094 5.67990 5.69675 5.72597 5.73330 5.74462 5.77614 5.78460 6.31770 6.35982 6.38931 6.39798 6.46735 6.49242 6.62639 6.64612 6.66993 14.56172 49.88040 49.90239 49.91051 49.92182 49.93014 49.94599 49.95433 49.97074 49.98274 66.83718 66.84411 66.85597 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 0.973952 -0.471717 -0.439505 -0.485643 -0.771209 0.332357 0.391005 0.373015 0.407654 -0.816925 0.446629 -0.787687 0.367253 0.347823 0.390508 -0.785498 0.390147 -0.734696 0.346106 -0.804858 0.392545 -0.660722 0.318122 0.314723 -0.700586 0.305671 0.386835 -0.774113 0.347965 0.400849 -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 0.973952 -0.471717 -0.439505 -0.485643 -0.438852 -0.022473 -0.029926 -0.022337 0.002415 -0.004659 -0.027878 -0.008080 -0.025298 -1.00000 2.81306636e-01 2.68618547e+00 -7.11556121e-01 1.19129040e+02 5.18184153e-01 1.19781756e+02 6.75364334e-01 -2.07745214e-04 1.16858951e+02 -5.3389 -0.0010 -0.0008 -0.0001 3.4856 15.0728 27.4485 31.5661 41.6157 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 27.0372 31.3407 41.4545 49.9131 51.4376 61.4457 65.9214 71.4983 74.7095 80.9942 107.3775 139.1883 148.7645 155.9465 167.8081 176.3738 182.1930 186.9205 190.6556 199.1144 210.4890 214.3113 225.8407 231.7548 239.6232 264.8726 296.6449 325.7323 356.6025 376.7452 426.9185 427.8998 440.5923 444.7386 481.2261 492.1701 496.2759 501.5737 507.1964 516.5188 523.6288 536.1090 559.1811 580.2358 618.9446 655.7454 666.7933 718.0192 720.7292 731.1841 740.1564 745.7939 768.1483 806.9344 871.3546 875.7593 943.6304 1047.4457 1122.5136 1615.5639 1626.7634 1634.1131 1641.5750 1642.0832 1661.5144 1665.3658 1674.8561 3412.0631 3437.4203 3446.7005 3465.8686 3493.7681 3499.8767 3519.6137 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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 -1012.5942576 1.161E-9 2.926E-5 0.2239303 0.2503009 -1012.3439567 -1012.3430125 -1012.4269214 -3.2557566,6.7278521,-3.4720955,-2.8300122,-1.198996,4.067669 C01 [X(B1F3H17O9)] -2.4471209 -0.9649432 0.938894 2.3041529 0.034052 0.0636842 0.0169585 2.2544664 -0.0016697 0.0531677 -0.031193 2.5170283 -1.2128692 0.2102636 -0.3212085 0.1903806 -0.7661517 0.0903579 -0.3321473 0.1080671 -0.8092361 -1.0683232 -0.2986432 0.2242025 -0.2904288 -0.7695733 0.1442422 0.2496965 0.143375 -0.7797969 -0.6189351 -0.0817175 0.0213518 -0.0888803 -1.3547185 -0.2645928 0.015404 -0.2762287 -0.9038038 -1.0942179 0.0637339 0.0319725 0.0901528 -0.8980143 0.1113069 0.0027839 0.0861594 -1.5938293 0.4292142 -0.0205327 -0.0048464 -0.0260147 0.3126932 -0.0036012 0.0100104 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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:-.9676,-1.4809,.0729;.206,-2.1207,.581;-2.0916,-2.148,.602;-.9651,-.1301,.5718;-.9755,-1.4119,-1.3645;-1.2147,-2.2565,-1.7651;.642,1.4287,2.8788;.6548,1.1047,-2.9884;2.0088,-.2521,-1.9164;.5658,2.1196,-.2236;.443,2.2067,-1.1948;2.9416,.5822,-.589;2.208,1.2106,-.4331;.0017,1.3651,.0128;2.9041,.0011,.1984;.1474,1.9438,-2.9846;-.7759,1.6436,-2.852;1.5226,1.7164,2.558;1.3543,2.0479,1.6618;1.4166,-.5633,-2.6343;.6236,-.901,-2.1723;-.9756,.6564,3.2628;-1.088,.2646,2.3804;-.8256,-.0962,3.8486;-2.3503,.7992,-2.3644;-2.6818,1.2589,-1.5829;-1.9226,-.0095,-2.0095;2.4235,-.8304,1.793;1.6244,-1.2628,1.4505;2.1117,.0331,2.1401; 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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.9676,-1.4809,.0729;.206,-2.1207,.581;-2.0916,-2.148,.602;-.9651,-.1301,.5718;-.9755,-1.4119,-1.3645;-1.2147,-2.2565,-1.7651;.642,1.4287,2.8788;.6548,1.1047,-2.9884;2.0088,-.2521,-1.9164;.5658,2.1196,-.2236;.443,2.2067,-1.1948;2.9416,.5822,-.589;2.208,1.2106,-.4331;.0017,1.3651,.0128;2.9041,.0011,.1984;.1474,1.9438,-2.9846;-.7759,1.6436,-2.852;1.5226,1.7164,2.558;1.3543,2.0479,1.6618;1.4166,-.5633,-2.6343;.6236,-.901,-2.1723;-.9756,.6564,3.2628;-1.088,.2646,2.3804;-.8256,-.0962,3.8486;-2.3503,.7992,-2.3644;-2.6818,1.2589,-1.5829;-1.9226,-.0095,-2.0095;2.4235,-.8304,1.793;1.6244,-1.2628,1.4505;2.1117,.0331,2.1401; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF53 water 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 1073.0707283142 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) -0.0337488699 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.429921 0.000000 1.410130 2.297867 0.000000 1.439968 2.309538 2.311227 0.000000 1.439125 2.383953 2.378045 2.322117 0.000000 2.010233 2.746093 2.526706 3.169370 0.964954 0.000000 4.350831 4.250711 5.044725 3.214848 5.356405 6.212445 0.000000 4.323065 4.831649 5.569003 4.101630 3.409935 4.035967 5.876139 0.000000 3.785003 3.602575 5.172096 3.879458 3.248945 3.798915 5.261881 2.196310 0.000000 3.924613 4.330901 5.094666 2.835024 4.018478 4.969554 3.179337 2.946476 3.251601 0.000000 4.146714 4.683559 5.349418 3.250259 3.890357 4.795155 4.151982 2.115699 3.003059 0.982750 0.000000 4.469460 4.019695 5.848567 4.137287 4.463294 5.168781 4.246247 3.355526 1.824274 2.853353 3.041190 0.000000 4.193449 4.016775 5.553294 3.588356 4.228433 5.050790 3.670027 2.992152 2.092697 1.888650 2.165030 0.978475 0.000000 3.007187 3.537724 4.131767 1.866291 3.250188 4.213917 2.937337 3.082417 3.219580 0.971182 1.536616 3.101260 2.256170 0.000000 4.147545 3.453747 5.453350 3.889418 4.414796 5.090884 3.786801 4.053764 2.310388 3.183362 3.586425 0.979312 1.531793 3.212262 0.000000 4.724424 5.407109 5.883873 4.264552 3.891786 4.580954 5.906709 0.980590 3.070560 2.797992 1.832990 3.924326 3.360571 3.056197 4.637339 0.000000 4.284205 5.188363 5.295073 3.860588 3.404137 4.072403 5.907539 1.534791 3.496236 2.989159 2.132898 4.479635 3.865464 2.981524 5.054190 0.979840 0.000000 4.753869 4.512784 5.641078 3.680140 5.604688 6.478132 0.980374 5.647091 4.912387 2.969105 3.935648 3.633684 3.110077 2.985702 3.227754 5.715167 5.878499 0.000000 4.513081 4.456871 5.531978 3.363255 5.153262 6.072164 1.540113 4.796115 4.303664 2.044904 3.002586 3.119887 2.412138 2.239335 2.955078 4.801659 5.007539 0.970291 0.000000 3.722281 3.772167 5.029201 4.017350 2.838015 3.247492 5.912934 1.867581 0.981363 3.705815 3.269987 2.796623 2.935715 3.567598 3.248955 2.831788 3.118361 5.671722 5.027764 0.000000 2.812323 3.040154 4.077315 3.263158 1.862941 2.320059 5.562518 2.165598 1.550927 3.595070 3.262803 3.174835 3.161329 3.208847 3.410960 2.996600 2.982503 5.480378 4.891803 0.977906 0.000000 3.839742 4.037410 4.023679 2.803638 5.068526 5.815702 1.833128 6.475796 6.046153 4.083080 4.928038 5.494182 4.909413 3.466959 4.987168 6.476717 6.197204 2.803753 3.150825 6.479663 5.875638 0.000000 2.895837 3.256042 3.160781 1.855313 4.104620 4.853623 2.143899 5.706756 5.321630 3.599583 4.347173 5.015546 4.435623 2.829208 4.557108 5.755810 5.420136 2.992359 3.108261 5.666205 5.001541 0.971968 0.000000 4.024127 3.979976 4.043895 3.280016 5.378707 6.027656 2.328022 7.097762 6.425998 4.840329 5.687588 5.860403 5.407787 4.187311 5.219589 7.197295 6.923023 3.234969 3.759165 6.875617 6.244946 0.965511 1.534467 0.000000 3.612677 4.871922 4.189607 3.376922 2.789027 3.314495 6.069744 3.084297 4.506444 3.850963 3.339422 5.585977 4.967620 3.391711 5.900314 2.816576 1.851906 6.330170 5.611919 4.014751 3.430976 5.794479 4.938960 6.459792 0.000000 3.631402 4.944038 4.090180 3.085307 3.176842 3.813620 5.566285 3.623734 4.939273 3.624224 3.288351 5.750487 5.023381 3.123944 5.996446 3.230754 2.321868 5.918915 5.238376 4.606755 3.992270 5.172550 4.386062 5.897800 0.965401 0.000000 2.722747 3.962089 3.379603 2.755722 1.810946 2.368484 5.704447 2.973593 3.939980 3.730147 3.342333 5.101732 4.586409 3.111622 5.307681 3.008483 2.181164 5.975753 5.333726 3.441918 2.702637 5.397869 4.476948 5.960565 0.981293 1.538594 0.000000 3.857611 2.837476 4.851891 3.669389 4.675559 5.284933 3.075119 5.452888 3.776949 4.027389 4.698139 2.817343 3.027824 3.722091 1.861433 5.975073 6.158896 2.807626 3.073203 4.548196 4.355195 3.990579 3.724821 3.914232 6.536695 6.467277 5.832703 0.000000 2.943471 1.871946 3.913156 2.959920 3.834888 4.403273 3.201497 5.123399 3.536264 3.919703 4.520044 3.049343 3.163348 3.406793 2.191534 5.668708 5.720176 3.179995 3.328385 4.149529 3.775894 3.705127 3.248808 3.621389 5.882545 5.839924 5.111126 0.970946 0.000000 4.005946 3.271345 4.979066 3.457343 4.888871 5.617682 2.157197 5.438005 4.067761 3.511437 4.316255 2.904822 2.831477 3.278933 2.097374 5.811301 5.987703 1.831656 2.204889 4.861469 4.656561 3.343710 3.217021 3.400525 6.386468 6.192013 5.787565 0.981502 1.546738 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:-.1137,1.7341,.6099;.7133,1.2692,1.6798;.1177,3.1158,.4486;.3189,1.0589,-.5861;-1.502,1.4127,.8108;-1.9217,2.0061,1.4455;2.9155,-.6487,-1.409;-2.7174,-1.6496,-.0683;-1.2735,-1.7345,1.5845;-.1162,-1.6056,-1.4514;-1.0871,-1.7525,-1.4127;.2249,-2.6876,1.1667;.1555,-2.4329,.2245;-.013,-.6778,-1.1833;.9935,-2.1673,1.4789;-2.88,-1.7258,-1.0323;-2.9895,-.7934,-1.3126;2.8328,-1.5778,-1.1072;1.913,-1.8134,-1.3071;-2.1125,-1.2294,1.6479;-1.8686,-.313,1.4092;2.8784,1.1564,-1.7261;2.0129,1.2932,-1.3056;3.5095,1.5855,-1.1347;-2.9127,1.0395,-1.5661;-2.2658,1.1965,-2.2653;-2.4272,1.2336,-.7356;2.4292,-.9895,1.6082;1.9005,-.1753,1.5902;2.6488,-1.1663,.6681; 0.4897359 0.4233478 0.3408477 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= 1.86D-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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59425759112 -1012.59425759 1 1.009317586979e+03 -4.561812032386e+03 1.466852994870e+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. PT227.800S Tue Aug 1 20:10:12 2023 -24.65255 -24.64235 -24.63835 -19.12984 -19.12197 -19.12084 -19.11899 -19.11780 -19.11456 -19.11136 -19.11075 -19.10883 -6.85531 -1.19915 -1.15827 -1.15069 -1.02152 -1.01902 -1.01407 -1.00792 -1.00529 -1.00206 -0.99727 -0.99334 -0.98469 -0.58130 -0.54154 -0.53579 -0.53220 -0.52855 -0.52602 -0.52192 -0.51780 -0.51504 -0.51222 -0.49785 -0.49235 -0.43486 -0.42793 -0.42486 -0.41621 -0.41119 -0.40595 -0.40201 -0.39955 -0.39556 -0.39181 -0.38649 -0.38518 -0.38208 -0.36997 -0.35544 -0.32731 -0.32317 -0.32115 -0.31868 -0.31660 -0.31429 -0.31302 -0.31116 -0.30784 -0.00521 0.01982 0.02723 0.03003 0.06837 0.07040 0.07810 0.08354 0.09333 0.11358 0.11763 0.12301 0.12929 0.13074 0.13676 0.14171 0.14381 0.15337 0.16171 0.16675 0.17191 0.17817 0.18259 0.18789 0.19065 0.19481 0.19727 0.20297 0.20671 0.21321 0.22059 0.23006 0.23466 0.23808 0.24160 0.24411 0.24965 0.25383 0.25533 0.25928 0.26638 0.27109 0.27183 0.27431 0.27839 0.28011 0.28329 0.29359 0.29587 0.29743 0.30381 0.30993 0.32317 0.33136 0.34258 0.35354 0.35664 0.36631 0.38797 0.40639 0.41014 0.42140 0.42923 0.44472 0.46536 0.47467 0.48579 0.49284 0.49866 0.50559 0.51909 0.52915 0.53471 0.54083 0.55075 0.55615 0.56296 0.56899 0.57245 0.57898 0.58354 0.60596 0.61498 0.61725 0.62274 0.64580 0.65023 0.66548 0.67475 0.69203 0.69677 0.71098 0.71921 0.80325 0.95482 0.96243 0.97423 0.97704 0.98299 0.98908 0.99846 1.00154 1.00804 1.01819 1.02377 1.03331 1.03853 1.04319 1.05908 1.06149 1.06808 1.07917 1.08478 1.09714 1.10852 1.12346 1.12375 1.13326 1.14326 1.14976 1.16526 1.17891 1.20148 1.24292 1.25161 1.26852 1.27303 1.28126 1.29162 1.30115 1.31212 1.32862 1.33283 1.34124 1.35224 1.36083 1.37660 1.38285 1.38555 1.38847 1.39334 1.39850 1.40989 1.42333 1.43211 1.44127 1.44948 1.45501 1.46384 1.46895 1.47480 1.47624 1.48611 1.51140 1.51743 1.53291 1.54893 1.56040 1.56626 1.57785 1.59172 1.60899 1.62078 1.63369 1.64083 1.67858 1.68513 1.69860 1.70577 1.71338 1.73620 1.76598 1.77231 1.78461 1.79214 1.81985 1.83064 1.84925 1.99408 2.02550 2.03626 2.05231 2.06501 2.11970 2.16912 2.17379 2.19660 2.23862 2.27778 2.28673 2.30925 2.31975 2.32707 2.36458 2.37149 2.39067 2.40443 2.42108 2.42394 2.46270 2.49116 2.58525 2.60983 2.67645 2.68985 2.69539 2.70231 2.72403 2.73306 2.73999 2.75051 2.75362 2.75728 2.76714 2.79416 2.80130 2.81485 2.84237 3.06737 3.08915 3.09092 3.10107 3.10290 3.12076 3.12668 3.13065 3.13547 3.14164 3.15053 3.15415 3.15669 3.16716 3.17048 3.17567 3.18118 3.22201 3.24704 3.31948 3.32371 3.33325 3.33779 3.35207 3.36069 3.38102 3.40901 3.52841 3.68263 3.70145 3.71431 3.72417 3.75557 3.76419 3.78082 3.79519 3.80921 3.81763 3.82159 3.83774 3.84853 3.85344 3.88143 3.88346 3.90748 3.91219 3.92283 3.93835 3.94226 3.94951 3.95956 3.96241 3.98212 4.02371 4.09993 4.20977 4.23688 4.35795 4.65003 4.66941 5.01440 5.02621 5.03984 5.04368 5.05333 5.06265 5.06989 5.10490 5.12151 5.31669 5.34659 5.37544 5.39331 5.40217 5.43986 5.45473 5.48189 5.51588 5.57626 5.64094 5.67990 5.69675 5.72597 5.73330 5.74462 5.77614 5.78460 6.31770 6.35982 6.38931 6.39798 6.46735 6.49242 6.62639 6.64612 6.66993 14.56172 49.88040 49.90239 49.91051 49.92182 49.93014 49.94599 49.95433 49.97074 49.98274 66.83718 66.84411 66.85597 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 0.973953 -0.471717 -0.439505 -0.485643 -0.771209 0.332357 0.391006 0.373015 0.407654 -0.816925 0.446629 -0.787687 0.367253 0.347823 0.390508 -0.785498 0.390147 -0.734697 0.346106 -0.804858 0.392545 -0.660722 0.318121 0.314723 -0.700586 0.305671 0.386835 -0.774113 0.347965 0.400850 -1.00000 0.7150 6.8276 -1.8086 7.0992 -120.9197 -119.3479 -105.1861 -1.2114 -3.6891 4.2764 -5.7685 -4.1967 9.9652 -1.2114 -3.6891 4.2764 62.8473 41.4959 -12.3680 2.6478 84.6789 24.1974 -24.7561 35.3483 -4.9143 -8.2370 -2401.1928 -1818.6907 -985.4875 93.4665 -91.4555 -11.7595 37.6642 51.8062 29.9621 -691.7158 -655.5760 -465.2100 26.4287 -30.7731 -43.3644 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF53 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5942576 RMSD=1.155e-09 Dipole=-2.447121,-0.964943,0.9388938 Quadrupole=-3.2557555,6.7278521,-3.4720967,-2.8300121,-1.1989972,4.0676672 PG=C01 [X(B1F3H17O9)] 0 -0.9675858732 -1.4809187741 0.0729130226 0 0.2059691903 -2.1207030337 0.5809673927 0 -2.091639025 -2.1480007334 0.6020369963 0 -0.9651296297 -0.1301227517 0.5717633748 0 -0.9754775341 -1.411870358 -1.3645324454 0 -1.2147309791 -2.2565069894 -1.7651346775 0 0.6419780003 1.4287095816 2.8788171099 0 0.6547542688 1.1047063833 -2.9883688479 0 2.0088409246 -0.2521443887 -1.9163691997 0 0.5657616196 2.1195676046 -0.2236161642 0 0.4430134178 2.2066848891 -1.1947710362 0 2.9415817492 0.582170708 -0.5890081059 0 2.2080048338 1.2106491887 -0.4331467793 0 0.0017484296 1.3651224861 0.0128073957 0 2.9041017091 0.001111321 0.1984033605 0 0.1473832548 1.9438235872 -2.9845644747 0 -0.7758515315 1.6435585263 -2.8520307424 0 1.5225921956 1.7163537852 2.5580157673 0 1.354304221 2.0478556213 1.6617729813 0 1.4165571987 -0.563278166 -2.6343311809 0 0.6236110724 -0.9010017926 -2.1722930936 0 -0.9755827434 0.6564262928 3.2627889584 0 -1.0879553099 0.2645534814 2.3804456837 0 -0.8255698815 -0.0962308202 3.8486340532 0 -2.350285316 0.799179319 -2.3644488929 0 -2.6817786164 1.2589265424 -1.5829475833 0 -1.9225583639 -0.00951009 -2.0094737828 0 2.4234939062 -0.8303729205 1.7929510282 0 1.6244492225 -1.26281561 1.450521503 0 2.111715531 0.0331363875 2.1400716467 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 scrf=(smd,Solvent=Water) 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:-.9676,-1.4809,.0729;.206,-2.1207,.581;-2.0916,-2.148,.602;-.9651,-.1301,.5718;-.9755,-1.4119,-1.3645;-1.2147,-2.2565,-1.7651;.642,1.4287,2.8788;.6548,1.1047,-2.9884;2.0088,-.2521,-1.9164;.5658,2.1196,-.2236;.443,2.2067,-1.1948;2.9416,.5822,-.589;2.208,1.2106,-.4331;.0017,1.3651,.0128;2.9041,.0011,.1984;.1474,1.9438,-2.9846;-.7759,1.6436,-2.852;1.5226,1.7164,2.558;1.3543,2.0479,1.6618;1.4166,-.5633,-2.6343;.6236,-.901,-2.1723;-.9756,.6564,3.2628;-1.088,.2646,2.3804;-.8256,-.0962,3.8486;-2.3503,.7992,-2.3644;-2.6818,1.2589,-1.5829;-1.9226,-.0095,-2.0095;2.4235,-.8304,1.793;1.6244,-1.2628,1.4505;2.1117,.0331,2.1401; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 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/ CONF53 water 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 1073.0707283142 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) -0.0337488699 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.429921 0.000000 1.410130 2.297867 0.000000 1.439968 2.309538 2.311227 0.000000 1.439125 2.383953 2.378045 2.322117 0.000000 2.010233 2.746093 2.526706 3.169370 0.964954 0.000000 4.350831 4.250711 5.044725 3.214848 5.356405 6.212445 0.000000 4.323065 4.831649 5.569003 4.101630 3.409935 4.035967 5.876139 0.000000 3.785003 3.602575 5.172096 3.879458 3.248945 3.798915 5.261881 2.196310 0.000000 3.924613 4.330901 5.094666 2.835024 4.018478 4.969554 3.179337 2.946476 3.251601 0.000000 4.146714 4.683559 5.349418 3.250259 3.890357 4.795155 4.151982 2.115699 3.003059 0.982750 0.000000 4.469460 4.019695 5.848567 4.137287 4.463294 5.168781 4.246247 3.355526 1.824274 2.853353 3.041190 0.000000 4.193449 4.016775 5.553294 3.588356 4.228433 5.050790 3.670027 2.992152 2.092697 1.888650 2.165030 0.978475 0.000000 3.007187 3.537724 4.131767 1.866291 3.250188 4.213917 2.937337 3.082417 3.219580 0.971182 1.536616 3.101260 2.256170 0.000000 4.147545 3.453747 5.453350 3.889418 4.414796 5.090884 3.786801 4.053764 2.310388 3.183362 3.586425 0.979312 1.531793 3.212262 0.000000 4.724424 5.407109 5.883873 4.264552 3.891786 4.580954 5.906709 0.980590 3.070560 2.797992 1.832990 3.924326 3.360571 3.056197 4.637339 0.000000 4.284205 5.188363 5.295073 3.860588 3.404137 4.072403 5.907539 1.534791 3.496236 2.989159 2.132898 4.479635 3.865464 2.981524 5.054190 0.979840 0.000000 4.753869 4.512784 5.641078 3.680140 5.604688 6.478132 0.980374 5.647091 4.912387 2.969105 3.935648 3.633684 3.110077 2.985702 3.227754 5.715167 5.878499 0.000000 4.513081 4.456871 5.531978 3.363255 5.153262 6.072164 1.540113 4.796115 4.303664 2.044904 3.002586 3.119887 2.412138 2.239335 2.955078 4.801659 5.007539 0.970291 0.000000 3.722281 3.772167 5.029201 4.017350 2.838015 3.247492 5.912934 1.867581 0.981363 3.705815 3.269987 2.796623 2.935715 3.567598 3.248955 2.831788 3.118361 5.671722 5.027764 0.000000 2.812323 3.040154 4.077315 3.263158 1.862941 2.320059 5.562518 2.165598 1.550927 3.595070 3.262803 3.174835 3.161329 3.208847 3.410960 2.996600 2.982503 5.480378 4.891803 0.977906 0.000000 3.839742 4.037410 4.023679 2.803638 5.068526 5.815702 1.833128 6.475796 6.046153 4.083080 4.928038 5.494182 4.909413 3.466959 4.987168 6.476717 6.197204 2.803753 3.150825 6.479663 5.875638 0.000000 2.895837 3.256042 3.160781 1.855313 4.104620 4.853623 2.143899 5.706756 5.321630 3.599583 4.347173 5.015546 4.435623 2.829208 4.557108 5.755810 5.420136 2.992359 3.108261 5.666205 5.001541 0.971968 0.000000 4.024127 3.979976 4.043895 3.280016 5.378707 6.027656 2.328022 7.097762 6.425998 4.840329 5.687588 5.860403 5.407787 4.187311 5.219589 7.197295 6.923023 3.234969 3.759165 6.875617 6.244946 0.965511 1.534467 0.000000 3.612677 4.871922 4.189607 3.376922 2.789027 3.314495 6.069744 3.084297 4.506444 3.850963 3.339422 5.585977 4.967620 3.391711 5.900314 2.816576 1.851906 6.330170 5.611919 4.014751 3.430976 5.794479 4.938960 6.459792 0.000000 3.631402 4.944038 4.090180 3.085307 3.176842 3.813620 5.566285 3.623734 4.939273 3.624224 3.288351 5.750487 5.023381 3.123944 5.996446 3.230754 2.321868 5.918915 5.238376 4.606755 3.992270 5.172550 4.386062 5.897800 0.965401 0.000000 2.722747 3.962089 3.379603 2.755722 1.810946 2.368484 5.704447 2.973593 3.939980 3.730147 3.342333 5.101732 4.586409 3.111622 5.307681 3.008483 2.181164 5.975753 5.333726 3.441918 2.702637 5.397869 4.476948 5.960565 0.981293 1.538594 0.000000 3.857611 2.837476 4.851891 3.669389 4.675559 5.284933 3.075119 5.452888 3.776949 4.027389 4.698139 2.817343 3.027824 3.722091 1.861433 5.975073 6.158896 2.807626 3.073203 4.548196 4.355195 3.990579 3.724821 3.914232 6.536695 6.467277 5.832703 0.000000 2.943471 1.871946 3.913156 2.959920 3.834888 4.403273 3.201497 5.123399 3.536264 3.919703 4.520044 3.049343 3.163348 3.406793 2.191534 5.668708 5.720176 3.179995 3.328385 4.149529 3.775894 3.705127 3.248808 3.621389 5.882545 5.839924 5.111126 0.970946 0.000000 4.005946 3.271345 4.979066 3.457343 4.888871 5.617682 2.157197 5.438005 4.067761 3.511437 4.316255 2.904822 2.831477 3.278933 2.097374 5.811301 5.987703 1.831656 2.204889 4.861469 4.656561 3.343710 3.217021 3.400525 6.386468 6.192013 5.787565 0.981502 1.546738 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:-.1137,1.7341,.6099;.7133,1.2692,1.6798;.1177,3.1158,.4486;.3189,1.0589,-.5861;-1.502,1.4127,.8108;-1.9217,2.0061,1.4455;2.9155,-.6487,-1.409;-2.7174,-1.6496,-.0683;-1.2735,-1.7345,1.5845;-.1162,-1.6056,-1.4514;-1.0871,-1.7525,-1.4127;.2249,-2.6876,1.1667;.1555,-2.4329,.2245;-.013,-.6778,-1.1833;.9935,-2.1673,1.4789;-2.88,-1.7258,-1.0323;-2.9895,-.7934,-1.3126;2.8328,-1.5778,-1.1072;1.913,-1.8134,-1.3071;-2.1125,-1.2294,1.6479;-1.8686,-.313,1.4092;2.8784,1.1564,-1.7261;2.0129,1.2932,-1.3056;3.5095,1.5855,-1.1347;-2.9127,1.0395,-1.5661;-2.2658,1.1965,-2.2653;-2.4272,1.2336,-.7356;2.4292,-.9895,1.6082;1.9005,-.1753,1.5902;2.6488,-1.1663,.6681; 0.4897359 0.4233478 0.3408477 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= 1.86D-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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59425759112 -1012.59425759 1 1.009317586979e+03 -4.561812032386e+03 1.466852994870e+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. PT4975.800S Tue Aug 1 20:21:59 2023 -24.65255 -24.64235 -24.63835 -19.12984 -19.12197 -19.12084 -19.11899 -19.11780 -19.11456 -19.11136 -19.11075 -19.10883 -6.85531 -1.19915 -1.15827 -1.15069 -1.02152 -1.01902 -1.01407 -1.00792 -1.00529 -1.00206 -0.99727 -0.99334 -0.98469 -0.58130 -0.54154 -0.53579 -0.53220 -0.52855 -0.52602 -0.52192 -0.51780 -0.51504 -0.51222 -0.49785 -0.49235 -0.43486 -0.42793 -0.42486 -0.41621 -0.41119 -0.40595 -0.40201 -0.39955 -0.39556 -0.39181 -0.38649 -0.38518 -0.38208 -0.36997 -0.35544 -0.32731 -0.32317 -0.32115 -0.31868 -0.31660 -0.31429 -0.31302 -0.31116 -0.30784 -0.00521 0.01982 0.02723 0.03003 0.06837 0.07040 0.07810 0.08354 0.09333 0.11358 0.11763 0.12301 0.12929 0.13074 0.13676 0.14171 0.14381 0.15337 0.16171 0.16675 0.17191 0.17817 0.18259 0.18789 0.19065 0.19481 0.19727 0.20297 0.20671 0.21321 0.22059 0.23006 0.23466 0.23808 0.24160 0.24411 0.24965 0.25383 0.25533 0.25928 0.26638 0.27109 0.27183 0.27431 0.27839 0.28011 0.28329 0.29359 0.29587 0.29743 0.30381 0.30993 0.32317 0.33136 0.34258 0.35354 0.35664 0.36631 0.38797 0.40639 0.41014 0.42140 0.42923 0.44472 0.46536 0.47467 0.48579 0.49284 0.49866 0.50559 0.51909 0.52915 0.53471 0.54083 0.55075 0.55615 0.56296 0.56899 0.57245 0.57898 0.58354 0.60596 0.61498 0.61725 0.62274 0.64580 0.65023 0.66548 0.67475 0.69203 0.69677 0.71098 0.71921 0.80325 0.95482 0.96243 0.97423 0.97704 0.98299 0.98908 0.99846 1.00154 1.00804 1.01819 1.02377 1.03331 1.03853 1.04319 1.05908 1.06149 1.06808 1.07917 1.08478 1.09714 1.10852 1.12346 1.12375 1.13326 1.14326 1.14976 1.16526 1.17891 1.20148 1.24292 1.25161 1.26852 1.27303 1.28126 1.29162 1.30115 1.31212 1.32862 1.33283 1.34124 1.35224 1.36083 1.37660 1.38285 1.38555 1.38847 1.39334 1.39850 1.40989 1.42333 1.43211 1.44127 1.44948 1.45501 1.46384 1.46895 1.47480 1.47624 1.48611 1.51140 1.51743 1.53291 1.54893 1.56040 1.56626 1.57785 1.59172 1.60899 1.62078 1.63369 1.64083 1.67858 1.68513 1.69860 1.70577 1.71338 1.73620 1.76598 1.77231 1.78461 1.79214 1.81985 1.83064 1.84925 1.99408 2.02550 2.03626 2.05231 2.06501 2.11970 2.16912 2.17379 2.19660 2.23862 2.27778 2.28673 2.30925 2.31975 2.32707 2.36458 2.37149 2.39067 2.40443 2.42108 2.42394 2.46270 2.49116 2.58525 2.60983 2.67645 2.68985 2.69539 2.70231 2.72403 2.73306 2.73999 2.75051 2.75362 2.75728 2.76714 2.79416 2.80130 2.81485 2.84237 3.06737 3.08915 3.09092 3.10107 3.10290 3.12076 3.12668 3.13065 3.13547 3.14164 3.15053 3.15415 3.15669 3.16716 3.17048 3.17567 3.18118 3.22201 3.24704 3.31948 3.32371 3.33325 3.33779 3.35207 3.36069 3.38102 3.40901 3.52841 3.68263 3.70145 3.71431 3.72417 3.75557 3.76419 3.78082 3.79519 3.80921 3.81763 3.82159 3.83774 3.84853 3.85344 3.88143 3.88346 3.90748 3.91219 3.92283 3.93835 3.94226 3.94951 3.95956 3.96241 3.98212 4.02371 4.09993 4.20977 4.23688 4.35795 4.65003 4.66941 5.01440 5.02621 5.03984 5.04368 5.05333 5.06265 5.06989 5.10490 5.12151 5.31669 5.34659 5.37544 5.39331 5.40217 5.43986 5.45473 5.48189 5.51588 5.57626 5.64094 5.67990 5.69675 5.72597 5.73330 5.74462 5.77614 5.78460 6.31770 6.35982 6.38931 6.39798 6.46735 6.49242 6.62639 6.64612 6.66993 14.56172 49.88040 49.90239 49.91051 49.92182 49.93014 49.94599 49.95433 49.97074 49.98274 66.83718 66.84411 66.85597 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 0.973953 -0.471717 -0.439505 -0.485643 -0.771209 0.332357 0.391006 0.373015 0.407654 -0.816925 0.446629 -0.787687 0.367253 0.347823 0.390508 -0.785498 0.390147 -0.734697 0.346106 -0.804858 0.392545 -0.660722 0.318121 0.314723 -0.700586 0.305671 0.386835 -0.774113 0.347965 0.400850 -1.00000 0.7150 6.8276 -1.8086 7.0992 -120.9197 -119.3479 -105.1861 -1.2114 -3.6891 4.2764 -5.7685 -4.1967 9.9652 -1.2114 -3.6891 4.2764 62.8473 41.4959 -12.3680 2.6478 84.6789 24.1974 -24.7561 35.3483 -4.9143 -8.2370 -2401.1928 -1818.6907 -985.4875 93.4665 -91.4555 -11.7595 37.6642 51.8062 29.9621 -691.7158 -655.5760 -465.2100 26.4287 -30.7731 -43.3644 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/CONF53 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5942576 RMSD=1.155e-09 Dipole=-2.447121,-0.964943,0.9388938 Quadrupole=-3.2557555,6.7278521,-3.4720967,-2.8300121,-1.1989972,4.0676672 PG=C01 [X(B1F3H17O9)] 0 -0.9675858732 -1.4809187741 0.0729130226 0 0.2059691903 -2.1207030337 0.5809673927 0 -2.091639025 -2.1480007334 0.6020369963 0 -0.9651296297 -0.1301227517 0.5717633748 0 -0.9754775341 -1.411870358 -1.3645324454 0 -1.2147309791 -2.2565069894 -1.7651346775 0 0.6419780003 1.4287095816 2.8788171099 0 0.6547542688 1.1047063833 -2.9883688479 0 2.0088409246 -0.2521443887 -1.9163691997 0 0.5657616196 2.1195676046 -0.2236161642 0 0.4430134178 2.2066848891 -1.1947710362 0 2.9415817492 0.582170708 -0.5890081059 0 2.2080048338 1.2106491887 -0.4331467793 0 0.0017484296 1.3651224861 0.0128073957 0 2.9041017091 0.001111321 0.1984033605 0 0.1473832548 1.9438235872 -2.9845644747 0 -0.7758515315 1.6435585263 -2.8520307424 0 1.5225921956 1.7163537852 2.5580157673 0 1.354304221 2.0478556213 1.6617729813 0 1.4165571987 -0.563278166 -2.6343311809 0 0.6236110724 -0.9010017926 -2.1722930936 0 -0.9755827434 0.6564262928 3.2627889584 0 -1.0879553099 0.2645534814 2.3804456837 0 -0.8255698815 -0.0962308202 3.8486340532 0 -2.350285316 0.799179319 -2.3644488929 0 -2.6817786164 1.2589265424 -1.5829475833 0 -1.9225583639 -0.00951009 -2.0094737828 0 2.4234939062 -0.8303729205 1.7929510282 0 1.6244492225 -1.26281561 1.450521503 0 2.111715531 0.0331363875 2.1400716467 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 scrf=(smd,Solvent=Water) 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:-.9676,-1.4809,.0729;.206,-2.1207,.581;-2.0916,-2.148,.602;-.9651,-.1301,.5718;-.9755,-1.4119,-1.3645;-1.2147,-2.2565,-1.7651;.642,1.4287,2.8788;.6548,1.1047,-2.9884;2.0088,-.2521,-1.9164;.5658,2.1196,-.2236;.443,2.2067,-1.1948;2.9416,.5822,-.589;2.208,1.2106,-.4331;.0017,1.3651,.0128;2.9041,.0011,.1984;.1474,1.9438,-2.9846;-.7759,1.6436,-2.852;1.5226,1.7164,2.558;1.3543,2.0479,1.6618;1.4166,-.5633,-2.6343;.6236,-.901,-2.1723;-.9756,.6564,3.2628;-1.088,.2646,2.3804;-.8256,-.0962,3.8486;-2.3503,.7992,-2.3644;-2.6818,1.2589,-1.5829;-1.9226,-.0095,-2.0095;2.4235,-.8304,1.793;1.6244,-1.2628,1.4505;2.1117,.0331,2.1401; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF53 water 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 1073.0707283142 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) -0.0337488699 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.429921 0.000000 1.410130 2.297867 0.000000 1.439968 2.309538 2.311227 0.000000 1.439125 2.383953 2.378045 2.322117 0.000000 2.010233 2.746093 2.526706 3.169370 0.964954 0.000000 4.350831 4.250711 5.044725 3.214848 5.356405 6.212445 0.000000 4.323065 4.831649 5.569003 4.101630 3.409935 4.035967 5.876139 0.000000 3.785003 3.602575 5.172096 3.879458 3.248945 3.798915 5.261881 2.196310 0.000000 3.924613 4.330901 5.094666 2.835024 4.018478 4.969554 3.179337 2.946476 3.251601 0.000000 4.146714 4.683559 5.349418 3.250259 3.890357 4.795155 4.151982 2.115699 3.003059 0.982750 0.000000 4.469460 4.019695 5.848567 4.137287 4.463294 5.168781 4.246247 3.355526 1.824274 2.853353 3.041190 0.000000 4.193449 4.016775 5.553294 3.588356 4.228433 5.050790 3.670027 2.992152 2.092697 1.888650 2.165030 0.978475 0.000000 3.007187 3.537724 4.131767 1.866291 3.250188 4.213917 2.937337 3.082417 3.219580 0.971182 1.536616 3.101260 2.256170 0.000000 4.147545 3.453747 5.453350 3.889418 4.414796 5.090884 3.786801 4.053764 2.310388 3.183362 3.586425 0.979312 1.531793 3.212262 0.000000 4.724424 5.407109 5.883873 4.264552 3.891786 4.580954 5.906709 0.980590 3.070560 2.797992 1.832990 3.924326 3.360571 3.056197 4.637339 0.000000 4.284205 5.188363 5.295073 3.860588 3.404137 4.072403 5.907539 1.534791 3.496236 2.989159 2.132898 4.479635 3.865464 2.981524 5.054190 0.979840 0.000000 4.753869 4.512784 5.641078 3.680140 5.604688 6.478132 0.980374 5.647091 4.912387 2.969105 3.935648 3.633684 3.110077 2.985702 3.227754 5.715167 5.878499 0.000000 4.513081 4.456871 5.531978 3.363255 5.153262 6.072164 1.540113 4.796115 4.303664 2.044904 3.002586 3.119887 2.412138 2.239335 2.955078 4.801659 5.007539 0.970291 0.000000 3.722281 3.772167 5.029201 4.017350 2.838015 3.247492 5.912934 1.867581 0.981363 3.705815 3.269987 2.796623 2.935715 3.567598 3.248955 2.831788 3.118361 5.671722 5.027764 0.000000 2.812323 3.040154 4.077315 3.263158 1.862941 2.320059 5.562518 2.165598 1.550927 3.595070 3.262803 3.174835 3.161329 3.208847 3.410960 2.996600 2.982503 5.480378 4.891803 0.977906 0.000000 3.839742 4.037410 4.023679 2.803638 5.068526 5.815702 1.833128 6.475796 6.046153 4.083080 4.928038 5.494182 4.909413 3.466959 4.987168 6.476717 6.197204 2.803753 3.150825 6.479663 5.875638 0.000000 2.895837 3.256042 3.160781 1.855313 4.104620 4.853623 2.143899 5.706756 5.321630 3.599583 4.347173 5.015546 4.435623 2.829208 4.557108 5.755810 5.420136 2.992359 3.108261 5.666205 5.001541 0.971968 0.000000 4.024127 3.979976 4.043895 3.280016 5.378707 6.027656 2.328022 7.097762 6.425998 4.840329 5.687588 5.860403 5.407787 4.187311 5.219589 7.197295 6.923023 3.234969 3.759165 6.875617 6.244946 0.965511 1.534467 0.000000 3.612677 4.871922 4.189607 3.376922 2.789027 3.314495 6.069744 3.084297 4.506444 3.850963 3.339422 5.585977 4.967620 3.391711 5.900314 2.816576 1.851906 6.330170 5.611919 4.014751 3.430976 5.794479 4.938960 6.459792 0.000000 3.631402 4.944038 4.090180 3.085307 3.176842 3.813620 5.566285 3.623734 4.939273 3.624224 3.288351 5.750487 5.023381 3.123944 5.996446 3.230754 2.321868 5.918915 5.238376 4.606755 3.992270 5.172550 4.386062 5.897800 0.965401 0.000000 2.722747 3.962089 3.379603 2.755722 1.810946 2.368484 5.704447 2.973593 3.939980 3.730147 3.342333 5.101732 4.586409 3.111622 5.307681 3.008483 2.181164 5.975753 5.333726 3.441918 2.702637 5.397869 4.476948 5.960565 0.981293 1.538594 0.000000 3.857611 2.837476 4.851891 3.669389 4.675559 5.284933 3.075119 5.452888 3.776949 4.027389 4.698139 2.817343 3.027824 3.722091 1.861433 5.975073 6.158896 2.807626 3.073203 4.548196 4.355195 3.990579 3.724821 3.914232 6.536695 6.467277 5.832703 0.000000 2.943471 1.871946 3.913156 2.959920 3.834888 4.403273 3.201497 5.123399 3.536264 3.919703 4.520044 3.049343 3.163348 3.406793 2.191534 5.668708 5.720176 3.179995 3.328385 4.149529 3.775894 3.705127 3.248808 3.621389 5.882545 5.839924 5.111126 0.970946 0.000000 4.005946 3.271345 4.979066 3.457343 4.888871 5.617682 2.157197 5.438005 4.067761 3.511437 4.316255 2.904822 2.831477 3.278933 2.097374 5.811301 5.987703 1.831656 2.204889 4.861469 4.656561 3.343710 3.217021 3.400525 6.386468 6.192013 5.787565 0.981502 1.546738 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:-.1137,1.7341,.6099;.7133,1.2692,1.6798;.1177,3.1158,.4486;.3189,1.0589,-.5861;-1.502,1.4127,.8108;-1.9217,2.0061,1.4455;2.9155,-.6487,-1.409;-2.7174,-1.6496,-.0683;-1.2735,-1.7345,1.5845;-.1162,-1.6056,-1.4514;-1.0871,-1.7525,-1.4127;.2249,-2.6876,1.1667;.1555,-2.4329,.2245;-.013,-.6778,-1.1833;.9935,-2.1673,1.4789;-2.88,-1.7258,-1.0323;-2.9895,-.7934,-1.3126;2.8328,-1.5778,-1.1072;1.913,-1.8134,-1.3071;-2.1125,-1.2294,1.6479;-1.8686,-.313,1.4092;2.8784,1.1564,-1.7261;2.0129,1.2932,-1.3056;3.5095,1.5855,-1.1347;-2.9127,1.0395,-1.5661;-2.2658,1.1965,-2.2653;-2.4272,1.2336,-.7356;2.4292,-.9895,1.6082;1.9005,-.1753,1.5902;2.6488,-1.1663,.6681; 0.4897359 0.4233478 0.3408477 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= 4.60D-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= 732 732 732 732 732 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.60069758706 -1012.64010606646 -0.039408479399 -1012.64029685907 -0.000190792606 -1012.64045258601 -0.000155726942 -1012.64046360520 -0.000011019196 -1012.64046461244 -0.000001007230 -1012.64046463845 -0.000000026017 -1012.64046465129 -0.000000012835 -1012.64046465129 0.000000000000 -1012.64046465 9 1.009180410278e+03 -4.562332190842e+03 1.467464122966e+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. PT5318.300S Tue Aug 1 20:33:05 2023 -24.65064 -24.64039 -24.63647 -19.12957 -19.12167 -19.11887 -19.11847 -19.11754 -19.11415 -19.11094 -19.11039 -19.10847 -6.84520 -1.19548 -1.15538 -1.14765 -1.02018 -1.01745 -1.01250 -1.00628 -1.00370 -1.00041 -0.99581 -0.99184 -0.98321 -0.57801 -0.53946 -0.53409 -0.53062 -0.52689 -0.52435 -0.52038 -0.51612 -0.51340 -0.51055 -0.49505 -0.48961 -0.43362 -0.42702 -0.42381 -0.41566 -0.41095 -0.40579 -0.40169 -0.39941 -0.39537 -0.39169 -0.38638 -0.38472 -0.38151 -0.36914 -0.35438 -0.32748 -0.32306 -0.32113 -0.31841 -0.31671 -0.31428 -0.31301 -0.31117 -0.30787 -0.00560 0.01926 0.02685 0.02962 0.06739 0.06854 0.07678 0.08179 0.09145 0.11136 0.11555 0.12164 0.12712 0.12929 0.13401 0.13919 0.14002 0.15081 0.15876 0.16415 0.16918 0.17559 0.17937 0.18209 0.18724 0.19078 0.19371 0.19979 0.20330 0.20960 0.21616 0.22512 0.23010 0.23166 0.23680 0.23750 0.24398 0.24499 0.24867 0.25320 0.25696 0.26680 0.26803 0.27033 0.27168 0.27562 0.27723 0.28263 0.28509 0.28941 0.29200 0.30299 0.30834 0.31831 0.32592 0.34195 0.34988 0.35461 0.36869 0.37626 0.38783 0.39631 0.40732 0.40943 0.42703 0.44553 0.45005 0.45590 0.47509 0.48104 0.48273 0.49210 0.49701 0.50346 0.50984 0.51968 0.52168 0.52400 0.53721 0.54265 0.55157 0.55621 0.56164 0.56745 0.57677 0.57848 0.58676 0.59381 0.60083 0.61145 0.61723 0.62472 0.63268 0.63951 0.64639 0.65720 0.66095 0.67090 0.67323 0.68325 0.70221 0.70996 0.71406 0.71756 0.72408 0.73094 0.73725 0.74984 0.75150 0.76031 0.77522 0.78958 0.79190 0.79909 0.83096 0.83499 0.84309 0.84843 0.86001 0.86785 0.88024 0.88463 0.89442 0.90647 0.91009 0.91206 0.91747 0.92113 0.94035 0.94398 0.95230 0.96659 0.96777 0.97429 0.98043 0.98776 0.99790 1.00630 1.01353 1.02054 1.02651 1.02791 1.03004 1.03332 1.04434 1.04764 1.05702 1.06103 1.06516 1.06619 1.07083 1.08580 1.08926 1.09343 1.10134 1.10704 1.11533 1.12558 1.13148 1.13649 1.14116 1.15489 1.15697 1.16520 1.16793 1.17486 1.19651 1.20657 1.20890 1.21623 1.22077 1.23640 1.24789 1.25611 1.25842 1.27279 1.27479 1.28011 1.28965 1.29614 1.31386 1.31708 1.32375 1.33168 1.33668 1.34148 1.34875 1.35652 1.36325 1.36573 1.37465 1.38677 1.39348 1.40041 1.41542 1.42156 1.42763 1.44005 1.45030 1.45997 1.46799 1.47961 1.48081 1.49328 1.50539 1.51626 1.52142 1.53708 1.54271 1.55272 1.56410 1.56799 1.58309 1.59146 1.60655 1.62040 1.64080 1.65257 1.66471 1.67644 1.68342 1.69047 1.70655 1.71573 1.72083 1.75384 1.75874 1.76368 1.76952 1.78685 1.80362 1.81818 1.84576 1.86589 1.89966 1.91646 1.93487 1.95976 1.96735 1.98212 2.01589 2.02538 2.03731 2.06121 2.09667 2.12291 2.13127 2.18161 2.19095 2.20363 2.22214 2.23058 2.24051 2.24618 2.26168 2.27436 2.30080 2.31143 2.31551 2.33139 2.34954 2.35965 2.39945 2.53347 2.58120 2.60702 2.68903 2.70699 2.72249 2.73273 2.74308 2.75328 2.75661 2.77451 2.78591 2.79914 2.81361 2.83962 2.85278 2.85439 2.87728 2.88214 2.90896 2.91798 2.95908 2.99356 3.02055 3.08566 3.09843 3.13580 3.16354 3.17175 3.18953 3.20963 3.21231 3.22087 3.22775 3.25156 3.26346 3.27015 3.28580 3.30463 3.32246 3.32959 3.33951 3.35600 3.36158 3.37766 3.38955 3.39520 3.40742 3.41637 3.42797 3.44213 3.46375 3.46792 3.47526 3.48687 3.50327 3.50975 3.51852 3.53416 3.54972 3.55462 3.57807 3.58528 3.58767 3.60481 3.61044 3.62534 3.63530 3.65458 3.67769 3.76040 3.83556 3.86040 3.90801 3.91810 3.92473 3.95837 3.97089 3.98443 3.99754 4.06773 4.07141 4.09442 4.10292 4.11051 4.11982 4.13925 4.15300 4.15529 4.17557 4.18369 4.20527 4.20735 4.22251 4.24479 4.25260 4.26148 4.28609 4.32472 4.35123 4.36493 4.37342 4.39330 4.40617 4.42510 4.44816 4.63279 4.65963 4.66143 4.67264 4.68405 4.69129 4.72557 4.73544 4.74371 4.75487 4.75537 4.76749 4.77477 4.78684 4.80015 4.82266 4.82628 4.84625 4.85611 4.86659 4.89262 4.90038 4.90332 4.92357 4.94068 4.95881 4.96529 4.97429 5.00121 5.00752 5.01233 5.01600 5.02600 5.03208 5.04039 5.04383 5.05420 5.06615 5.07827 5.09639 5.12402 5.13466 5.15551 5.18075 5.19097 5.19773 5.20192 5.20807 5.21913 5.23690 5.24210 5.24904 5.26173 5.28235 5.28369 5.29061 5.29533 5.30798 5.31345 5.31833 5.32717 5.33974 5.34833 5.35859 5.36520 5.37587 5.39049 5.39148 5.41382 5.42121 5.42769 5.44102 5.44313 5.46112 5.46796 5.48274 5.49695 5.52047 5.52522 5.58196 5.58881 5.59706 5.60200 5.60855 5.61116 5.61760 5.62556 5.62943 5.63492 5.64243 5.64977 5.66387 5.68105 5.68908 5.71017 5.72453 5.75404 5.77720 5.79923 5.80199 5.82129 5.84207 5.86955 5.88068 5.89814 5.90919 5.92693 5.94647 5.98952 6.16622 6.41479 6.47200 6.49598 6.52628 6.56231 6.63599 6.65660 6.65949 6.66992 6.67951 6.69923 6.71634 6.73159 6.77340 6.84515 6.86585 6.91259 6.93625 6.95237 6.96742 6.97541 6.98498 7.00124 7.00830 7.01318 7.02168 7.02867 7.05504 7.06501 7.07296 7.07708 7.09380 7.10813 7.11334 7.12947 7.13712 7.14434 7.18596 7.23068 7.32841 7.37548 7.39749 7.43707 7.47178 7.66329 8.04386 8.08924 14.36007 14.36400 14.36984 14.37559 14.37924 14.38187 14.38318 14.38614 14.38778 14.38891 14.39221 14.39751 14.39856 14.40172 14.41474 14.42666 14.44536 14.45230 14.45518 14.45804 14.46202 14.47553 14.48752 14.49468 14.50777 14.52668 14.59522 14.67126 14.68106 14.68883 14.69581 14.70470 14.71506 14.72264 14.72777 14.73186 14.99419 15.08260 15.08380 15.08702 15.09014 15.09134 15.09178 15.09674 15.15027 16.03091 19.35001 19.35206 19.37233 19.38100 19.39246 19.39556 19.42051 19.43966 19.47336 19.49858 19.55141 19.56758 19.60363 19.62970 19.69383 50.02158 50.04109 50.05503 50.05941 50.06548 50.07207 50.07680 50.09585 50.20083 66.98942 67.06643 67.08033 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 1.259996 -0.469260 -0.524309 -0.488156 -0.995956 0.303742 0.416799 0.391434 0.410945 -0.821052 0.421064 -0.794381 0.381666 0.395750 0.383314 -0.820298 0.411404 -0.748378 0.338120 -0.876928 0.478227 -0.717331 0.396777 0.290136 -0.752497 0.283048 0.473503 -0.816411 0.352918 0.436110 -1.00000 0.6828 6.3718 -1.8254 6.6632 -118.6607 -117.7381 -103.6335 -1.2619 -3.6563 4.0453 -5.3166 -4.3940 9.7106 -1.2619 -3.6563 4.0453 61.6101 36.6988 -12.1713 2.1412 80.9832 22.6245 -23.7181 33.6536 -4.5585 -8.4559 -2361.7634 -1800.4051 -974.8174 88.3121 -88.9847 -10.4033 36.7429 50.4622 27.1617 -680.5148 -640.8144 -458.2531 24.7447 -29.8031 -41.5561 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF53water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6404647 RMSD=6.187e-09 Dipole=-2.3115526,-0.8564099,0.8919428 Quadrupole=-3.2084905,6.3919319,-3.1834414,-2.8751715,-1.0753804,4.0569616 PG=C01 [X(B1F3H17O9)] 0 -0.9675858732 -1.4809187741 0.0729130226 0 0.2059691903 -2.1207030337 0.5809673927 0 -2.091639025 -2.1480007334 0.6020369963 0 -0.9651296297 -0.1301227517 0.5717633748 0 -0.9754775341 -1.411870358 -1.3645324454 0 -1.2147309791 -2.2565069894 -1.7651346775 0 0.6419780003 1.4287095816 2.8788171099 0 0.6547542688 1.1047063833 -2.9883688479 0 2.0088409246 -0.2521443887 -1.9163691997 0 0.5657616196 2.1195676046 -0.2236161642 0 0.4430134178 2.2066848891 -1.1947710362 0 2.9415817492 0.582170708 -0.5890081059 0 2.2080048338 1.2106491887 -0.4331467793 0 0.0017484296 1.3651224861 0.0128073957 0 2.9041017091 0.001111321 0.1984033605 0 0.1473832548 1.9438235872 -2.9845644747 0 -0.7758515315 1.6435585263 -2.8520307424 0 1.5225921956 1.7163537852 2.5580157673 0 1.354304221 2.0478556213 1.6617729813 0 1.4165571987 -0.563278166 -2.6343311809 0 0.6236110724 -0.9010017926 -2.1722930936 0 -0.9755827434 0.6564262928 3.2627889584 0 -1.0879553099 0.2645534814 2.3804456837 0 -0.8255698815 -0.0962308202 3.8486340532 0 -2.350285316 0.799179319 -2.3644488929 0 -2.6817786164 1.2589265424 -1.5829475833 0 -1.9225583639 -0.00951009 -2.0094737828 0 2.4234939062 -0.8303729205 1.7929510282 0 1.6244492225 -1.26281561 1.450521503 0 2.111715531 0.0331363875 2.1400716467