Gaussian 16 GINC-CIBELES2-190 LAMSABHI Optimization 9Agua-BF3 CONF246 water EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0825,-1.6467,.172;1.0274,-2.6581,.2625;-1.1637,-2.1016,.6312;.4774,-.5549,.9406;-.0754,-1.2707,-1.2648;-.6118,-.3601,-1.4709;.8036,-1.2177,-1.8018;-2.384,-.6575,1.3938;3.5692,-.9958,.0184;-.3493,2.4329,.6987;2.0755,-1.0676,-2.5774;2.7169,-.7494,-1.8874;-1.2153,.8313,-1.8008;-2.1636,.8129,-1.5149;1.9478,-.3171,-3.1686;-.7746,1.5179,-1.246;3.6842,-.2856,-.6213;3.2823,.5039,-.1892;-2.8891,.1408,1.599;-3.5102,-.1224,2.2868;.0854,2.5637,-.1824;-.0186,3.4989,-.3881;-1.0044,2.0867,2.2155;-1.6789,1.3976,2.0535;-.2828,1.6202,2.6501;-3.7615,.7294,-.9524;-3.5751,.5288,-.0139;-4.1056,-.0945,-1.3115;2.6398,1.8781,.6387;1.7682,2.1399,.2783;2.433,1.5154,1.5061; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212125/Gau-18946.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212125/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF2 #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 9Agua-BF3 CONF246 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 31 11 19 19 19 16 1 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 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 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 -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 5 5 6 7 8 9 10 10 11 11 12 13 13 14 16 17 18 19 19 19 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 23 12 15 17 14 16 26 21 18 29 20 24 27 22 30 24 25 27 28 30 31 1.3871 1.4039 1.3924 1.4935 1.0767 1.0314 1.3757 1.4974 0.9667 0.9628 0.9912 1.6881 0.9943 0.9639 1.6595 0.9907 0.9867 1.6961 1.7218 0.9857 1.7281 0.9634 1.8029 1.7952 0.9631 1.7954 0.9778 0.9629 0.9776 0.9624 0.9788 0.9626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 8 20 20 24 10 10 10 16 16 22 10 10 24 14 14 27 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 20 24 27 24 27 27 16 22 30 22 30 30 24 25 25 27 28 28 30 31 31 110.3098 110.0291 108.5689 108.9787 107.6016 111.3236 116.7306 115.067 106.3457 102.7388 106.4495 105.1877 109.5508 105.781 106.1471 103.363 104.5276 108.7046 105.2322 106.1678 100.804 116.3126 117.0059 109.4119 104.4674 105.706 98.7368 113.8148 118.9005 112.6581 105.2642 102.3606 104.4937 98.5625 104.7855 104.5188 111.5564 102.2349 103.9612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 21 11 13 13 17 19 19 21 5 5 21 11 13 13 17 19 19 21 6 7 10 12 14 16 18 24 27 30 6 7 10 12 14 16 18 24 27 30 13 11 23 17 26 21 29 23 26 29 13 11 23 17 26 21 29 23 26 29 8 21 1 1 3 1 1 1 5 1 8 21 1 1 3 1 1 1 5 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 184.2387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.2704 175.6383 174.3028 176.9893 173.3352 181.307 177.3847 169.3295 177.3956 178.3492 180.6866 177.3146 178.8846 179.0633 179.1756 177.1524 175.3813 184.4651 186.7596 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 6 14 14 14 6 6 16 16 9 9 12 12 8 8 20 20 27 27 8 8 20 20 24 24 16 16 22 22 30 30 10 10 16 16 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 21 21 26 26 26 26 29 29 29 29 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 10 22 30 10 22 30 27 28 27 28 30 31 30 31 10 25 10 25 10 25 14 28 14 28 14 28 24 25 24 25 24 25 18 31 18 31 18 31 -167.1001 -41.4079 73.5122 -160.7957 -45.8353 79.8569 -32.0864 -141.9303 97.833 -12.0109 -64.278 50.4778 166.7683 -78.476 55.1636 -54.5137 165.8796 56.2023 -78.9485 165.5451 28.454 36.0258 -79.4806 143.4283 55.7053 -51.5025 -57.1433 -164.3511 -105.8868 4.7464 4.2781 114.9113 72.6778 -33.97 -169.9754 83.3768 -34.5143 -141.1621 -57.962 47.7646 -171.3914 -65.6648 51.9278 157.6544 0.9253 109.2272 122.4967 -129.2014 -120.9851 -12.6832 118.9017 11.1205 8.3658 -99.4154 -130.8774 121.3414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1081.9443760529 31 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= 394 RedAO= T EigKep= 1.38D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 111 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00101 0.00155 0.00217 0.00370 0.00374 0.00425 0.00485 0.00624 0.00710 0.00859 0.00875 0.00988 0.01082 0.01135 0.01281 0.01564 0.01678 0.01850 0.01944 0.02046 0.02223 0.02420 0.02708 0.03026 0.03084 0.03514 0.03552 0.03972 0.04227 0.04612 0.04661 0.04892 0.05104 0.05318 0.05405 0.05785 0.05914 0.06425 0.06465 0.06640 0.07064 0.07170 0.07401 0.07612 0.07865 0.08124 0.08263 0.08697 0.08945 0.09265 0.09407 0.09756 0.09861 0.10816 0.11462 0.11853 0.14017 0.14545 0.18271 0.20138 0.23812 0.26763 0.28348 0.33127 0.37388 0.39516 0.42266 0.43883 0.45691 0.47134 0.47902 0.49114 0.49607 0.51312 0.51461 0.51746 0.52829 0.54682 0.54804 0.55051 0.55219 0.55572 0.57201 0.57624 0.62774 5.08986 -4.93581244e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 2.63171 2.66261 2.69393 2.80409 1.99328 1.93227 2.71910 2.92432 1.83762 1.83209 1.87055 3.27700 1.87165 1.82576 3.28867 1.86493 1.86206 3.31996 3.32805 1.86088 3.35004 1.82521 3.49633 3.40716 1.82492 3.35450 1.84961 1.83208 1.85360 1.82416 1.85821 1.82373 1.93972 1.90600 1.89982 1.90098 1.88413 1.93338 2.04417 2.00488 1.89829 1.73640 1.91875 1.84260 1.94233 1.89939 1.84369 1.67616 1.82997 1.80560 1.84620 1.66927 1.73818 2.06167 2.08823 1.96307 1.73215 1.85384 1.86501 1.97967 2.00274 1.99873 1.84322 1.73982 1.79896 1.72200 1.92758 1.83594 1.80357 1.92887 1.83491 3.21563 3.11686 2.97398 2.91365 3.12742 3.05123 3.10980 2.88861 2.94686 3.03351 3.15802 3.08479 3.09592 3.17384 3.07134 3.14808 3.21628 3.12273 3.25095 3.11187 3.03462 -0.98871 0.92726 -3.09607 -1.15267 1.10719 -0.84565 -2.76811 1.46323 -0.45923 -0.94451 1.10005 3.02308 -1.21555 0.28338 -1.56104 2.23405 0.38963 -1.04497 -3.00029 0.91847 1.01923 -0.93609 2.98267 0.90252 -1.01258 -1.13351 -3.04860 -0.32662 1.63567 1.40748 -2.91341 1.73530 -0.02926 -2.64310 1.87552 -0.02237 -1.78693 -0.98124 0.97059 -2.98493 -1.03310 0.73962 2.69145 -0.72236 1.11854 1.33623 -3.10606 -2.76858 -0.92768 0.91515 -1.10021 -0.96543 -2.98078 2.97907 0.96372 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00003 0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00007 0.00001 0.00006 0.00001 0.00005 0.00000 0.00001 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00004 0.00001 -0.00002 -0.00000 0.00004 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00003 -0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00002 0.00003 -0.00004 -0.00008 0.00009 -0.00001 -0.00000 0.00000 -0.00008 -0.00005 0.00000 0.00048 0.00000 0.00001 -0.00013 -0.00006 -0.00001 0.00016 0.00000 0.00010 -0.00034 0.00000 0.00031 -0.00002 -0.00000 0.00002 -0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00004 -0.00005 0.00016 -0.00000 -0.00002 0.00005 -0.00004 0.00005 -0.00015 -0.00002 -0.00013 0.00000 0.00001 0.00006 0.00018 -0.00015 -0.00007 -0.00016 0.00002 -0.00015 -0.00024 0.00045 0.00002 0.00007 0.00018 0.00005 0.00001 0.00007 0.00001 0.00006 0.00003 0.00000 0.00016 0.00015 -0.00008 -0.00009 -0.00006 -0.00013 0.00011 -0.00000 0.00002 0.00005 0.00001 -0.00009 -0.00024 0.00005 -0.00002 -0.00009 -0.00002 -0.00006 -0.00011 0.00016 -0.00004 -0.00007 -0.00007 -0.00010 -0.00005 -0.00008 0.00028 0.00021 0.00032 0.00025 0.00007 0.00018 0.00006 0.00017 0.00002 0.00010 0.00005 0.00013 -0.00025 -0.00012 -0.00039 -0.00020 -0.00006 -0.00033 -0.00004 -0.00007 -0.00003 -0.00005 -0.00046 -0.00042 -0.00065 -0.00060 0.00012 -0.00010 0.00018 -0.00003 0.00006 -0.00015 -0.00010 -0.00000 -0.00006 0.00003 -0.00008 0.00001 0.00012 0.00024 -0.00016 -0.00004 -0.00025 -0.00013 0.00039 0.00037 0.00045 0.00043 0.00027 0.00025 0.00004 -0.00007 0.00004 -0.00001 0.00002 0.00002 -0.00009 -0.00003 0.00001 -0.00001 0.00001 -0.00019 -0.00001 0.00000 0.00011 0.00002 -0.00000 -0.00010 -0.00002 -0.00000 -0.00003 0.00000 0.00018 -0.00012 0.00000 -0.00009 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00003 -0.00003 -0.00002 -0.00001 0.00004 -0.00001 0.00003 -0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00006 0.00003 0.00000 -0.00007 0.00004 0.00008 -0.00000 -0.00017 0.00015 0.00011 -0.00005 -0.00005 -0.00012 0.00001 0.00006 -0.00002 0.00010 -0.00004 0.00004 -0.00004 -0.00003 -0.00001 0.00003 -0.00001 -0.00007 -0.00005 -0.00000 0.00009 0.00004 -0.00010 0.00003 0.00002 0.00004 0.00006 0.00005 -0.00006 -0.00004 -0.00001 0.00003 0.00009 0.00007 0.00001 -0.00012 0.00024 0.00007 0.00009 -0.00004 -0.00001 -0.00004 -0.00006 -0.00009 -0.00007 -0.00010 0.00001 0.00002 0.00003 0.00004 -0.00011 -0.00003 -0.00008 0.00000 0.00004 0.00001 0.00006 0.00003 -0.00000 0.00003 0.00004 0.00012 0.00016 0.00017 -0.00005 -0.00004 -0.00012 -0.00011 0.00008 0.00006 0.00004 0.00002 0.00021 0.00025 0.00012 0.00016 0.00012 0.00016 0.00008 0.00009 -0.00003 -0.00001 -0.00007 -0.00006 -0.00003 -0.00007 -0.00014 -0.00019 -0.00008 -0.00013 -0.00013 -0.00004 -0.00005 0.00003 -0.00008 0.00001 0.00002 -0.00005 0.00007 -0.00003 0.00005 -0.00001 -0.00017 0.00006 -0.00000 -0.00001 0.00001 -0.00027 -0.00006 0.00001 0.00059 0.00002 0.00001 -0.00023 -0.00008 -0.00001 0.00012 0.00000 0.00028 -0.00047 0.00000 0.00022 -0.00003 0.00001 0.00003 0.00000 -0.00002 0.00001 0.00005 -0.00004 0.00001 -0.00000 0.00001 -0.00003 0.00004 0.00003 -0.00008 0.00015 0.00002 -0.00004 0.00011 -0.00001 0.00006 -0.00022 0.00002 -0.00005 -0.00000 -0.00016 0.00020 0.00029 -0.00020 -0.00012 -0.00028 0.00003 -0.00009 -0.00026 0.00054 -0.00001 0.00011 0.00014 0.00002 -0.00001 0.00010 -0.00000 -0.00001 -0.00002 0.00000 0.00025 0.00019 -0.00019 -0.00007 -0.00005 -0.00009 0.00017 0.00005 -0.00004 0.00002 0.00000 -0.00006 -0.00014 0.00012 -0.00001 -0.00021 0.00022 0.00001 -0.00002 0.00012 -0.00006 -0.00011 -0.00013 -0.00018 -0.00012 -0.00018 0.00029 0.00023 0.00035 0.00029 -0.00004 0.00015 -0.00002 0.00017 0.00006 0.00011 0.00011 0.00016 -0.00025 -0.00008 -0.00034 -0.00008 0.00009 -0.00017 -0.00010 -0.00011 -0.00015 -0.00017 -0.00038 -0.00035 -0.00061 -0.00058 0.00033 0.00015 0.00030 0.00012 0.00018 0.00000 -0.00002 0.00008 -0.00008 0.00002 -0.00015 -0.00005 0.00009 0.00016 -0.00030 -0.00023 -0.00034 -0.00027 0.00026 0.00032 0.00040 0.00046 0.00019 0.00026 2.63173 2.66256 2.69400 2.80406 1.99333 1.93226 2.71893 2.92438 1.83762 1.83208 1.87056 3.27672 1.87159 1.82577 3.28925 1.86495 1.86207 3.31973 3.32797 1.86086 3.35017 1.82521 3.49661 3.40670 1.82493 3.35472 1.84958 1.83209 1.85363 1.82417 1.85820 1.82373 1.93978 1.90596 1.89983 1.90098 1.88414 1.93335 2.04421 2.00491 1.89821 1.73655 1.91877 1.84256 1.94244 1.89938 1.84375 1.67594 1.82999 1.80555 1.84620 1.66911 1.73838 2.06197 2.08803 1.96296 1.73187 1.85386 1.86492 1.97941 2.00328 1.99871 1.84333 1.73996 1.79898 1.72199 1.92768 1.83593 1.80356 1.92885 1.83491 3.21589 3.11705 2.97380 2.91359 3.12738 3.05114 3.10997 2.88866 2.94682 3.03353 3.15802 3.08473 3.09578 3.17396 3.07132 3.14787 3.21650 3.12274 3.25093 3.11199 3.03457 -0.98882 0.92713 -3.09625 -1.15278 1.10701 -0.84536 -2.76788 1.46358 -0.45893 -0.94454 1.10020 3.02306 -1.21538 0.28344 -1.56093 2.23416 0.38979 -1.04523 -3.00037 0.91813 1.01915 -0.93599 2.98250 0.90242 -1.01269 -1.13366 -3.04877 -0.32700 1.63532 1.40687 -2.91400 1.73563 -0.02911 -2.64280 1.87565 -0.02219 -1.78693 -0.98126 0.97067 -2.98501 -1.03308 0.73947 2.69140 -0.72227 1.11870 1.33593 -3.10629 -2.76892 -0.92795 0.91541 -1.09988 -0.96503 -2.98032 2.97926 0.96397 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000014 0.001358 0.000400 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.467866e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 10 10 11 11 12 13 13 14 16 17 18 19 19 19 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 23 12 15 17 14 16 26 21 18 29 20 24 27 22 30 24 25 27 28 30 31 1.3926 1.409 1.4256 1.4839 1.0548 1.0225 1.4389 1.5475 0.9724 0.9695 0.9899 1.7341 0.9904 0.9662 1.7403 0.9869 0.9854 1.7568 1.7611 0.9847 1.7728 0.9659 1.8502 1.803 0.9657 1.7751 0.9788 0.9695 0.9809 0.9653 0.9833 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 8 20 20 24 10 10 10 16 16 22 10 10 24 14 14 27 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 20 24 27 24 27 27 16 22 30 22 30 30 24 25 25 27 28 28 30 31 31 111.138 109.2057 108.8515 108.9179 107.9528 110.7743 117.1222 114.8713 108.764 99.4881 109.9362 105.5732 111.2871 108.8271 105.6359 96.0371 104.8493 103.4534 105.7797 95.6421 99.5904 118.1253 119.647 112.4758 99.2448 106.2169 106.8575 113.427 114.7485 114.5187 105.6085 99.6846 103.0727 98.663 110.442 105.1914 103.3367 110.5161 105.1324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 21 11 13 13 17 19 19 21 5 5 21 11 13 13 17 19 19 6 7 10 12 14 16 18 24 27 30 6 7 10 12 14 16 18 24 27 13 11 23 17 26 21 29 23 26 29 13 11 23 17 26 21 29 23 26 8 21 1 1 3 1 1 1 5 1 8 21 1 1 3 1 1 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 184.2423 -DE/DX = 0.0001|-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 = 0.0 178.5827 170.3967 166.94 179.1881 174.8228 178.1783 165.5052 168.8426 173.8076 180.941 176.7456 177.3833 181.8476 175.9747 180.3718 184.2791 178.9193 186.2656 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 6 14 14 14 6 6 16 16 9 9 12 12 8 8 20 20 27 27 8 8 20 20 24 24 16 16 22 22 30 30 10 10 16 16 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 21 21 26 26 26 26 29 29 29 29 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 10 22 30 10 22 30 27 28 27 28 30 31 30 31 10 25 10 25 10 25 14 28 14 28 14 28 24 25 24 25 24 25 18 31 18 31 18 173.871 -56.6489 53.1282 -177.3918 -66.0429 63.4372 -48.4521 -158.6011 83.8372 -26.3118 -54.1163 63.0282 173.2095 -69.646 16.2363 -89.4409 128.0016 22.3244 -59.8726 -171.904 52.6244 58.3976 -53.6337 170.8947 51.7104 -58.0164 -64.9453 -174.6721 -18.7141 93.7171 80.6426 -166.9262 99.4254 -1.6765 -151.4385 107.4596 -1.2818 -102.3837 -56.2207 55.6107 -171.0239 -59.1925 42.3771 154.2085 -41.3882 64.0874 76.5602 -177.9642 -158.6279 -53.1523 52.434 -63.0372 -55.3149 -170.7861 170.6882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0323545050 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0825,-1.6467,.172;1.0274,-2.6581,.2625;-1.1637,-2.1016,.6312;.4774,-.5549,.9406;-.0754,-1.2707,-1.2648;-.6118,-.3601,-1.4709;.8036,-1.2177,-1.8018;-2.384,-.6575,1.3938;3.5692,-.9958,.0184;-.3494,2.4329,.6988;2.0756,-1.0676,-2.5774;2.7169,-.7494,-1.8874;-1.2153,.8313,-1.8008;-2.1636,.8129,-1.5149;1.9478,-.3171,-3.1686;-.7746,1.5179,-1.246;3.6842,-.2856,-.6213;3.2823,.5039,-.1891;-2.8891,.1408,1.599;-3.5102,-.1224,2.2868;.0854,2.5637,-.1824;-.0186,3.4989,-.3881;-1.0044,2.0867,2.2155;-1.6789,1.3976,2.0535;-.2828,1.6202,2.6501;-3.7615,.7294,-.9524;-3.5751,.5288,-.0139;-4.1056,-.0945,-1.3115;2.6398,1.8781,.6387;1.7682,2.1399,.2783;2.433,1.5154,1.5061; 0.000000 1.387064 0.000000 1.403863 2.290534 0.000000 1.392363 2.277181 2.276159 0.000000 1.493512 2.339638 2.338691 2.383615 0.000000 2.199194 3.312492 2.784981 2.653278 1.076698 0.000000 2.144694 2.527128 3.251288 2.840149 1.031423 1.687658 0.000000 2.924935 4.113406 2.038680 2.898870 3.574025 3.381681 4.548230 0.000000 3.550238 3.046855 4.898815 3.256414 3.873694 4.483679 3.318309 6.119395 0.000000 4.136024 5.291820 4.607458 3.109475 4.200773 3.546439 4.572559 3.764698 5.251082 0.000000 3.444815 3.419605 4.675164 3.897903 2.528049 2.991132 1.497359 5.985541 2.995768 5.372770 0.000000 3.462083 3.334596 4.819810 3.612601 2.907995 3.377192 1.971656 6.065807 2.102207 5.120242 0.994344 0.000000 3.422943 4.632795 3.810396 3.507452 2.450455 1.375660 2.876434 3.713233 5.435004 3.092386 3.877921 4.238869 0.000000 3.733675 5.038829 3.754995 3.856877 2.960457 1.945755 3.606886 3.266709 6.203856 3.288788 4.757687 5.137981 0.990662 0.000000 4.050519 4.254440 5.225370 4.370881 2.937247 3.071769 1.997136 6.300501 3.639634 5.272167 0.963887 1.555630 3.632437 4.573317 0.000000 3.572136 4.791883 4.095858 3.262742 2.874987 1.898502 3.206748 3.780335 5.175584 2.190857 4.072015 4.212255 0.986697 1.580716 3.804681 0.000000 3.931161 3.669935 5.326216 3.577124 3.939454 4.379882 3.249686 6.404853 0.962770 5.040033 2.650623 1.659469 5.161736 6.016815 3.083019 4.850161 0.000000 3.872187 3.909787 5.218035 3.203880 3.947178 4.189702 3.421763 5.996763 1.540977 4.206885 3.103182 2.185070 4.788805 5.613443 3.366338 4.313190 0.985688 0.000000 3.749918 4.995876 2.990292 3.500068 4.255577 3.855011 5.200608 0.966658 6.745328 3.537507 6.599253 6.661392 3.851899 3.267184 6.806988 3.802770 6.951208 6.435413 0.000000 4.438840 5.578256 3.487690 4.230825 5.072420 4.751549 6.043539 1.533592 7.485056 4.363719 7.466876 7.522850 4.783793 4.140173 7.719380 4.759648 7.761614 7.256706 0.963393 0.000000 4.225285 5.324693 4.897652 3.337755 3.987472 3.270400 4.175786 4.354117 4.984717 0.991211 4.783657 4.561647 2.704196 3.146302 4.548112 1.721803 4.611105 3.802983 4.229792 5.122522 0.000000 5.176922 6.278958 5.806455 4.294727 4.849745 4.051694 4.992001 5.103456 5.765408 1.557888 5.480059 5.270545 3.247119 3.617319 5.114634 2.287241 5.299726 4.461520 4.844007 5.697334 0.963146 0.000000 4.392688 5.518639 4.480727 3.286231 4.924157 4.441963 5.506951 3.179433 5.936950 1.688058 6.512158 6.222996 4.213278 4.108833 6.594157 3.515422 5.971468 5.163659 2.778197 3.341265 2.676774 3.121688 0.000000 3.988753 5.194216 3.812122 3.114519 4.549861 4.080374 5.278738 2.270574 6.116564 2.162095 6.451202 6.281943 3.923163 3.648307 6.585067 3.423204 6.224954 5.517334 1.802917 2.391334 3.077574 3.623956 0.977771 0.000000 4.116668 5.071542 4.324704 2.869023 4.870948 4.583965 5.390079 3.343761 5.348590 2.114864 6.333493 5.933139 4.615483 4.640740 6.525819 3.928316 5.483725 4.692255 3.175804 3.685701 3.008103 3.581902 0.962916 1.534442 0.000000 4.656889 5.990411 4.155837 4.816763 4.205363 3.372904 5.035133 3.053783 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4.763929 0.000000 4.330553 5.581044 3.405523 4.663167 4.272993 3.559564 5.180510 2.186458 6.098549 3.905910 6.614522 6.696500 3.031386 2.137234 6.788359 3.265642 6.836454 6.687382 1.802993 2.430327 4.236914 4.425898 3.860816 3.037187 4.126916 0.980883 0.000000 4.886304 5.991132 3.984048 5.565800 4.509870 3.804652 5.399711 3.325878 6.947490 5.062368 6.834972 7.129600 3.226746 2.280995 6.914374 3.806930 7.613393 7.502674 3.215005 3.723321 5.164028 5.337875 5.269922 4.509910 5.416239 0.965306 1.546021 0.000000 5.383319 6.242791 6.304641 4.502218 4.948922 4.632838 4.528617 6.475974 3.149876 3.178166 4.241312 3.526446 4.565473 5.351926 4.070111 3.801292 2.755952 1.772767 6.566204 7.414915 2.754511 3.303397 4.304868 5.088539 4.114618 6.824418 6.736684 7.562279 0.000000 5.016686 6.046205 5.766189 4.184092 4.571114 4.091264 4.335130 5.743820 3.242997 2.269358 4.378222 3.772559 3.831484 4.536810 4.221604 2.978281 3.127141 2.216722 5.751019 6.610913 1.775128 2.346585 3.598241 4.311877 3.544643 5.930664 5.847340 6.708167 0.983325 0.000000 6.033007 6.882425 6.906601 4.996084 5.758665 5.451388 5.383829 6.932698 3.623564 3.475452 5.100237 4.309494 5.351452 6.064788 4.983339 4.516517 3.242486 2.296363 6.950525 7.738737 3.191583 3.587811 4.449248 5.321244 4.355564 7.422067 7.265080 8.211124 0.965076 1.547179 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1138,-1.8458,-.3064;-.4322,-3.1129,-.4953;1.5165,-1.8722,-.4374;-.4244,-.9535,-1.2792;-.2088,-1.3844,1.0665;.2274,-.4781,1.3842;-1.2062,-1.3657,1.2907;2.6798,-.5339,-.9957;-2.2518,-.2919,-1.1321;.2195,2.4066,-.5846;-2.7326,-1.3164,1.5407;-3.0161,-.832,.7246;.7614,.7512,1.9076;1.745,.7763,1.8303;-2.9268,-.7211,2.2764;.4327,1.5002,1.3582;-3.1357,-.0424,-.8216;-3.0637,.9136,-.5969;3.1545,.3078,-1.1041;3.8826,.1224,-1.7111;-.1807,2.7328,.26;.1959,3.6082,.4164;.8057,1.5698,-1.9857;1.7014,1.2545,-1.7486;.2683,.7647,-1.9316;3.4812,.8824,1.5839;3.507,.6787,.6247;3.9284,.1418,2.0119;-2.9116,2.601,-.075;-1.9414,2.7179,.0349;-3.158,3.1998,-.7906; 0.4951225 0.4000828 0.3080738 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.43D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 406 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 2.80701304e+00 1.39848165e+00 -2.22394762e-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 31 5 9 9 9 8 1 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 -0.002323877 0.002595299 -0.007245355 0.007182659 -0.007792526 -0.000774849 -0.009519615 -0.000908060 0.003247099 0.002661711 0.007954652 0.004181657 0.000441960 -0.000211178 -0.001106803 0.002153534 -0.003492033 0.001823283 -0.003069049 -0.000512041 0.003350896 0.003604534 -0.004337653 -0.001342393 0.000157858 -0.002647776 0.002183570 -0.000410155 0.000033867 0.000534799 0.001618058 -0.001473459 -0.001766925 0.000372233 0.000232038 0.000443958 -0.001511611 0.002013830 -0.001909305 0.000408303 0.000389921 -0.000374632 -0.000023799 0.001403658 -0.002409620 0.000458617 0.000773917 0.000456428 0.002241451 0.000086080 -0.001636759 -0.000387034 0.001584392 0.000586940 -0.000018099 0.002452136 -0.001043762 -0.002071383 -0.000252803 0.002122118 0.001068610 -0.000900510 -0.001219429 -0.000169186 0.002665826 -0.000890749 -0.000440254 0.002724528 0.000429585 -0.002410371 -0.001940111 -0.000586520 0.002402668 -0.001205637 0.001761211 -0.000873375 0.002588546 -0.001251264 0.000749300 -0.000366886 0.003334536 -0.002026283 -0.002500372 -0.001830157 0.002980095 0.001002473 -0.001173610 -0.002885892 0.000943667 -0.001270198 -0.000361610 -0.000903781 0.003376246 0.009519615 0.002578676 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04068736528 -1013.04068759645 -0.000000231176 -1013.04068759342 0.000000003035 -1013.04068760077 -0.000000007349 -1013.04068760076 0.000000000002 -1013.04068760 5 1.009742950067e+03 -4.557491617060e+03 1.456280232718e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT103960S Fri Sep 30 02:56:33 2022 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 31 B F F F O H 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 0.948685 -0.429813 -0.418044 -0.400602 -0.958964 0.589139 0.568593 0.319967 0.301586 0.431574 -0.757937 0.455544 -0.848379 0.462172 0.320673 0.423728 -0.730961 0.435877 -0.643828 0.344656 -0.761481 0.337882 -0.684333 0.398839 0.297865 -0.715387 0.401854 0.313172 -0.684288 0.389642 0.292567 -0.00000 -24.65902 -24.65890 -24.65061 -19.16179 -19.14161 -19.13465 -19.13327 -19.12720 -19.12717 -19.12509 -19.12419 -19.12009 -6.87504 -1.21334 -1.17115 -1.16705 -1.06271 -1.03426 -1.02767 -1.02537 -1.01835 -1.01332 -1.00713 -1.00472 -0.99931 -0.59971 -0.58198 -0.55372 -0.54901 -0.54445 -0.54087 -0.53670 -0.53347 -0.53240 -0.52939 -0.52309 -0.51287 -0.50424 -0.44618 -0.43466 -0.43133 -0.42714 -0.42477 -0.41810 -0.41146 -0.40669 -0.40059 -0.39890 -0.39753 -0.38908 -0.38183 -0.38000 -0.37119 -0.33716 -0.33579 -0.33267 -0.33001 -0.32569 -0.32450 -0.32322 -0.31991 -0.00566 0.01771 0.02444 0.03033 0.05356 0.06353 0.06955 0.07789 0.08104 0.10242 0.10597 0.11181 0.11967 0.12892 0.13403 0.13522 0.14202 0.14865 0.15379 0.16237 0.16330 0.17173 0.17385 0.17751 0.18076 0.18631 0.18986 0.19593 0.19935 0.21097 0.21526 0.22246 0.22538 0.23037 0.23535 0.23898 0.24559 0.24854 0.25079 0.25651 0.26217 0.26808 0.26924 0.27607 0.28025 0.28132 0.28834 0.28915 0.29383 0.29963 0.30321 0.30716 0.31100 0.32098 0.32290 0.33609 0.34345 0.35361 0.35755 0.36851 0.38277 0.39089 0.39544 0.40192 0.41488 0.43052 0.45725 0.46819 0.46954 0.47838 0.48515 0.48826 0.50278 0.51749 0.52597 0.53015 0.54968 0.55759 0.56021 0.57207 0.57311 0.58068 0.58590 0.59278 0.60543 0.61486 0.62459 0.62794 0.65278 0.66334 0.66632 0.67719 0.68463 0.69542 0.71616 0.77486 0.93664 0.94878 0.96439 0.97528 0.98677 0.98851 0.99292 0.99811 1.00959 1.01291 1.02060 1.02709 1.03800 1.05088 1.05172 1.05663 1.06403 1.07698 1.09113 1.09393 1.09529 1.10380 1.11032 1.12736 1.14164 1.14791 1.15629 1.16914 1.17984 1.23151 1.23780 1.24015 1.26475 1.26962 1.27547 1.28907 1.30106 1.30429 1.32174 1.32473 1.32657 1.33956 1.34453 1.35574 1.36735 1.37109 1.37901 1.38242 1.38849 1.39582 1.40721 1.41228 1.42670 1.43197 1.44784 1.45647 1.47180 1.47984 1.49340 1.49908 1.50628 1.52363 1.53244 1.54169 1.55784 1.59744 1.60637 1.61767 1.62260 1.63844 1.64210 1.65668 1.66614 1.68780 1.69538 1.71472 1.71991 1.73091 1.75726 1.77469 1.78100 1.79930 1.83352 1.87683 1.88086 1.98330 2.00661 2.01585 2.02090 2.02441 2.04124 2.04268 2.07497 2.10847 2.16611 2.20798 2.23086 2.26657 2.27649 2.29324 2.30616 2.32655 2.34452 2.37224 2.37908 2.40110 2.40955 2.43507 2.43875 2.45612 2.57573 2.59532 2.61347 2.62870 2.65531 2.68761 2.70865 2.71314 2.71682 2.73690 2.74833 2.75387 2.78731 2.80527 2.81152 2.84050 2.85138 2.92335 3.07311 3.07677 3.07905 3.08770 3.09465 3.10380 3.11681 3.12558 3.13508 3.13986 3.15140 3.16888 3.17201 3.17311 3.18782 3.23159 3.24224 3.28159 3.29215 3.30421 3.30780 3.31568 3.32704 3.34193 3.34693 3.35947 3.47055 3.63015 3.68197 3.69007 3.70465 3.70839 3.72905 3.72994 3.74229 3.77851 3.79734 3.80187 3.80949 3.82018 3.83085 3.83726 3.87793 3.89616 3.90000 3.90563 3.91427 3.92614 3.93005 3.93514 3.94281 3.94403 3.94988 3.96950 4.08086 4.23096 4.24946 4.39151 4.64764 4.65807 4.99502 5.00126 5.00918 5.01497 5.03134 5.04298 5.05213 5.08951 5.10145 5.35091 5.37956 5.39353 5.39817 5.42868 5.43829 5.44489 5.48320 5.57202 5.64135 5.64938 5.65506 5.66691 5.67140 5.68112 5.70693 5.74097 5.81645 6.31942 6.33062 6.35705 6.40114 6.42537 6.45815 6.52130 6.64941 6.65531 14.54860 49.87121 49.87716 49.89330 49.90855 49.91728 49.92409 49.93790 49.95252 49.96788 66.82911 66.83843 66.84399 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 31 B F F F O H 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 1.012275 -0.409604 -0.436670 -0.455986 -0.915835 0.612485 0.566673 0.327195 0.294792 0.425084 -0.739606 0.418946 -0.846821 0.440472 0.323751 0.431269 -0.721342 0.427905 -0.661583 0.348400 -0.764084 0.335358 -0.671909 0.359552 0.313838 -0.716480 0.393854 0.316092 -0.766161 0.431903 0.326240 -0.00000 2.49590356e+00 2.84539226e+00 1.47057613e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3440 7.2323 0.3738 9.6276 -74.2854 -89.8381 -84.2893 -13.5154 -8.2826 -5.5890 8.5189 -7.0339 -1.4850 -13.5154 -8.2826 -5.5890 141.1653 123.0251 8.4216 -2.7887 -6.4790 -15.9012 7.2829 -16.9096 -8.7733 5.8226 -2021.7746 -1401.4857 -807.3110 -184.0315 -137.1642 -89.9040 -25.5916 -55.8354 11.3684 -667.3208 -373.8943 -427.2958 -91.1000 63.9603 -58.8076 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0406876 6.589E-9 1.053E-5 4.0445813,-5.8250967,1.7805154,11.3052417,-5.8090689,1.4872494 C01 [X(B1F3H18O9)] -2.4597248 2.8097313 0.6344932 -0.000049202 0.000011534 0.000005972 0.000014401 -0.000022682 -0.000007850 0.000041788 -0.000002991 -0.000019172 0.000001588 0.000002180 -0.000001309 -0.000008352 0.000011058 -0.000009387 0.000001166 -0.000001444 0.000009954 0.000010165 -0.000000376 -0.000003792 0.000008661 -0.000012355 0.000000133 0.000007062 -0.000004151 -0.000004439 0.000005610 -0.000006767 0.000008485 0.000002305 0.000005511 -0.000000506 -0.000008181 -0.000007138 -0.000010218 0.000011241 -0.000002918 0.000010870 -0.000009752 0.000000587 -0.000007249 0.000005333 0.000003748 -0.000001362 -0.000009079 -0.000002630 -0.000001523 -0.000007585 0.000016851 0.000001114 -0.000001593 -0.000005954 0.000010963 -0.000025417 0.000023502 0.000013238 -0.000006734 -0.000001909 -0.000003927 0.000010773 -0.000005096 0.000005139 -0.000001187 0.000001238 0.000000655 -0.000005523 0.000012766 -0.000006915 0.000006474 -0.000011630 -0.000000263 0.000000825 -0.000004480 -0.000002467 0.000011239 0.000013936 0.000005351 -0.000006679 -0.000004723 -0.000000893 0.000000943 -0.000004391 -0.000000412 -0.000003699 -0.000000578 0.000003206 0.000003134 -0.000000317 0.000003552 0.000000275 -0.000000383 0.000003052 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1225,-1.9426,.0327;.4393,-3.2155,-.0268;-1.4781,-2.0027,.412;.5903,-1.1596,.9872;-.0514,-1.3237,-1.3141;-.5313,-.3931,-1.4416;.8888,-1.2662,-1.7119;-2.5105,-.7524,1.3214;2.3653,-.461,.5876;-.144,2.2487,.8096;2.3446,-1.1682,-2.2274;2.7753,-.776,-1.4264;-1.1424,.8805,-1.7155;-2.0952,.8833,-1.4587;2.4063,-.4905,-2.9132;-.7136,1.5664,-1.1529;3.1799,-.1659,.1524;3.0754,.8084,.0553;-2.9513,.065,1.6097;-3.5583,-.198,2.3134;.0983,2.6742,-.0506;-.2939,3.5566,-.035;-.472,1.2501,2.1889;-1.3982,.9518,2.0838;.0406,.4637,1.9465;-3.7569,.9373,-.8908;-3.6095,.6254,.0274;-4.28,.2442,-1.3124;2.8436,2.542,-.2339;1.8705,2.6575,-.1519;3.2204,3.0588,.4888; Gaussian 16 GINC-CIBELES2-190 LAMSABHI Optimization 9Agua-BF3 CONF246 water EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1225,-1.9426,.0327;.4393,-3.2155,-.0268;-1.4781,-2.0027,.412;.5903,-1.1596,.9872;-.0514,-1.3237,-1.3141;-.5313,-.3931,-1.4416;.8888,-1.2662,-1.7119;-2.5105,-.7524,1.3214;2.3653,-.461,.5876;-.144,2.2487,.8096;2.3446,-1.1682,-2.2274;2.7753,-.776,-1.4264;-1.1424,.8805,-1.7155;-2.0952,.8833,-1.4587;2.4063,-.4905,-2.9132;-.7136,1.5664,-1.1529;3.1799,-.1659,.1524;3.0754,.8084,.0553;-2.9513,.065,1.6097;-3.5583,-.198,2.3134;.0983,2.6742,-.0506;-.2939,3.5566,-.035;-.472,1.2501,2.1889;-1.3982,.9518,2.0838;.0406,.4637,1.9465;-3.7569,.9373,-.8908;-3.6095,.6254,.0274;-4.28,.2442,-1.3124;2.8436,2.542,-.2339;1.8705,2.6575,-.1519;3.2204,3.0588,.4888; Optimization 9Agua-BF3 CONF246 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 31 11 19 19 19 16 1 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 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 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 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/water/CONF246/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 5 5 6 7 8 9 10 10 11 11 12 13 13 14 16 17 18 19 19 19 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 23 12 15 17 14 16 26 21 18 29 20 24 27 22 30 24 25 27 28 30 31 1.3926 1.409 1.4256 1.4839 1.0548 1.0225 1.4389 1.5475 0.9724 0.9695 0.9899 1.7341 0.9904 0.9662 1.7403 0.9869 0.9854 1.7568 1.7611 0.9847 1.7728 0.9659 1.8502 1.803 0.9657 1.7751 0.9788 0.9695 0.9809 0.9653 0.9833 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 8 20 20 24 10 10 10 16 16 22 10 10 24 14 14 27 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 20 24 27 24 27 27 16 22 30 22 30 30 24 25 25 27 28 28 30 31 31 111.138 109.2057 108.8515 108.9179 107.9528 110.7743 117.1222 114.8713 108.764 99.4881 109.9362 105.5732 111.2871 108.8271 105.6359 96.0371 104.8493 103.4534 105.7797 95.6421 99.5904 118.1253 119.647 112.4758 99.2448 106.2169 106.8575 113.427 114.7485 114.5187 105.6085 99.6846 103.0727 98.663 110.442 105.1914 103.3367 110.5161 105.1324 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 21 11 13 13 17 19 19 21 5 5 21 11 13 13 17 19 19 21 6 7 10 12 14 16 18 24 27 30 6 7 10 12 14 16 18 24 27 30 13 11 23 17 26 21 29 23 26 29 13 11 23 17 26 21 29 23 26 29 8 21 1 1 3 1 1 1 5 1 8 21 1 1 3 1 1 1 5 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 184.2423 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.5827 170.3967 166.94 179.1881 174.8228 178.1783 165.5052 168.8426 173.8076 180.941 176.7456 177.3833 181.8476 175.9747 180.3718 184.2791 178.9193 186.2656 178.2969 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 6 14 14 14 6 6 16 16 9 9 12 12 8 8 20 20 27 27 8 8 20 20 24 24 16 16 22 22 30 30 10 10 16 16 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 21 21 26 26 26 26 29 29 29 29 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 10 22 30 10 22 30 27 28 27 28 30 31 30 31 10 25 10 25 10 25 14 28 14 28 14 28 24 25 24 25 24 25 18 31 18 31 18 31 173.871 -56.6489 53.1282 -177.3918 -66.0429 63.4372 -48.4521 -158.6011 83.8372 -26.3118 -54.1163 63.0282 173.2095 -69.646 16.2363 -89.4409 128.0016 22.3244 -59.8726 -171.904 52.6244 58.3976 -53.6337 170.8947 51.7104 -58.0164 -64.9453 -174.6721 -18.7141 93.7171 80.6426 -166.9262 99.4254 -1.6765 -151.4385 107.4596 -1.2818 -102.3837 -56.2207 55.6107 -171.0239 -59.1925 42.3771 154.2085 -41.3882 64.0874 76.5602 -177.9642 -158.6279 -53.1523 52.434 -63.0372 -55.3149 -170.7861 170.6882 55.217 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00051 0.00085 0.00103 0.00111 0.00197 0.00211 0.00249 0.00257 0.00320 0.00384 0.00443 0.00467 0.00531 0.00542 0.00596 0.00622 0.00700 0.00799 0.00826 0.00881 0.00920 0.00984 0.01138 0.01179 0.01225 0.01272 0.01302 0.01393 0.01460 0.01468 0.01606 0.01630 0.01695 0.01709 0.01795 0.01833 0.01925 0.01984 0.02062 0.02092 0.02360 0.02404 0.02570 0.03036 0.03521 0.03707 0.04092 0.04628 0.04932 0.05312 0.05686 0.05744 0.06411 0.06495 0.06695 0.06855 0.07451 0.08500 0.09805 0.11713 0.14707 0.15940 0.18811 0.21842 0.27941 0.28445 0.29591 0.34652 0.37387 0.39479 0.41932 0.43240 0.43539 0.44355 0.45255 0.46272 0.46449 0.47359 0.48965 0.50222 0.50648 0.52353 0.52509 0.52550 0.52633 0.52728 0.85874 Angle between quadratic step and forces= 78.75 degrees. 1 2 0.00108085 0.00000068 0.00000041 0.00000013 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 2.63171 2.66261 2.69393 2.80409 1.99328 1.93227 2.71910 2.92432 1.83762 1.83209 1.87055 3.27700 1.87165 1.82576 3.28867 1.86493 1.86206 3.31996 3.32805 1.86088 3.35004 1.82521 3.49633 3.40716 1.82492 3.35450 1.84961 1.83208 1.85360 1.82416 1.85821 1.82373 1.93972 1.90600 1.89982 1.90098 1.88413 1.93338 2.04417 2.00488 1.89829 1.73640 1.91875 1.84260 1.94233 1.89939 1.84369 1.67616 1.82997 1.80560 1.84620 1.66927 1.73818 2.06167 2.08823 1.96307 1.73215 1.85384 1.86501 1.97967 2.00274 1.99873 1.84322 1.73982 1.79896 1.72200 1.92758 1.83594 1.80357 1.92887 1.83491 3.21563 3.11686 2.97398 2.91365 3.12742 3.05123 3.10980 2.88861 2.94686 3.03351 3.15802 3.08479 3.09592 3.17384 3.07134 3.14808 3.21628 3.12273 3.25095 3.11187 3.03462 -0.98871 0.92726 -3.09607 -1.15267 1.10719 -0.84565 -2.76811 1.46323 -0.45923 -0.94451 1.10005 3.02308 -1.21555 0.28338 -1.56104 2.23405 0.38963 -1.04497 -3.00029 0.91847 1.01923 -0.93609 2.98267 0.90252 -1.01258 -1.13351 -3.04860 -0.32662 1.63567 1.40748 -2.91341 1.73530 -0.02926 -2.64310 1.87552 -0.02237 -1.78693 -0.98124 0.97059 -2.98493 -1.03310 0.73962 2.69145 -0.72236 1.11854 1.33623 -3.10606 -2.76858 -0.92768 0.91515 -1.10021 -0.96543 -2.98078 2.97907 0.96372 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00003 0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00007 0.00001 0.00006 0.00001 0.00005 0.00000 0.00001 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00004 0.00001 -0.00002 -0.00000 0.00004 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00003 -0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00026 0.00011 0.00003 0.00002 -0.00001 -0.00024 0.00014 -0.00001 -0.00002 0.00004 -0.00056 -0.00005 0.00000 0.00042 0.00004 -0.00003 -0.00046 0.00019 -0.00003 -0.00004 0.00000 0.00091 -0.00010 0.00001 -0.00037 -0.00005 0.00003 0.00000 0.00001 0.00001 -0.00000 0.00013 -0.00008 -0.00000 0.00001 0.00002 -0.00007 -0.00029 0.00011 0.00009 0.00003 0.00033 -0.00001 0.00030 -0.00012 0.00005 -0.00026 0.00013 0.00055 0.00003 -0.00060 0.00024 0.00152 -0.00011 -0.00128 -0.00064 -0.00002 -0.00005 -0.00075 0.00176 -0.00044 0.00112 -0.00002 0.00003 0.00080 -0.00046 -0.00006 -0.00071 0.00033 0.00002 -0.00004 0.00014 0.00007 0.00004 0.00017 -0.00030 0.00024 -0.00003 0.00018 -0.00031 -0.00001 0.00004 0.00004 -0.00007 -0.00012 -0.00027 0.00067 0.00014 -0.00000 -0.00001 -0.00066 -0.00071 -0.00083 -0.00088 -0.00081 -0.00086 0.00002 -0.00010 -0.00016 -0.00028 0.00095 0.00110 0.00095 0.00110 -0.00009 -0.00021 0.00030 0.00018 -0.00090 -0.00031 -0.00077 -0.00060 -0.00002 -0.00047 -0.00033 -0.00054 -0.00036 -0.00056 -0.00052 -0.00063 -0.00061 -0.00072 0.00059 0.00047 0.00059 0.00047 0.00069 0.00057 0.00024 0.00009 0.00003 -0.00012 -0.00053 -0.00068 -0.00010 0.00016 -0.00126 -0.00101 -0.00179 -0.00154 0.00038 0.00037 0.00044 0.00043 0.00008 0.00008 0.00012 -0.00026 0.00011 0.00003 0.00002 -0.00001 -0.00024 0.00014 -0.00001 -0.00002 0.00004 -0.00056 -0.00005 0.00000 0.00042 0.00004 -0.00003 -0.00046 0.00019 -0.00003 -0.00004 0.00000 0.00091 -0.00010 0.00001 -0.00037 -0.00005 0.00003 0.00000 0.00001 0.00001 -0.00000 0.00013 -0.00008 -0.00000 0.00001 0.00002 -0.00007 -0.00029 0.00011 0.00009 0.00003 0.00033 -0.00001 0.00030 -0.00012 0.00005 -0.00026 0.00013 0.00055 0.00003 -0.00060 0.00024 0.00152 -0.00011 -0.00128 -0.00064 -0.00002 -0.00005 -0.00075 0.00176 -0.00044 0.00112 -0.00002 0.00003 0.00080 -0.00046 -0.00006 -0.00071 0.00033 0.00002 -0.00004 0.00014 0.00007 0.00004 0.00017 -0.00030 0.00024 -0.00003 0.00018 -0.00031 -0.00001 0.00004 0.00004 -0.00007 -0.00012 -0.00027 0.00067 0.00014 -0.00000 -0.00001 -0.00066 -0.00071 -0.00083 -0.00088 -0.00081 -0.00086 0.00002 -0.00010 -0.00016 -0.00028 0.00095 0.00110 0.00095 0.00110 -0.00009 -0.00021 0.00030 0.00018 -0.00090 -0.00031 -0.00077 -0.00060 -0.00002 -0.00047 -0.00033 -0.00054 -0.00036 -0.00056 -0.00052 -0.00063 -0.00061 -0.00072 0.00059 0.00047 0.00059 0.00047 0.00069 0.00057 0.00024 0.00009 0.00003 -0.00012 -0.00053 -0.00068 -0.00010 0.00016 -0.00126 -0.00101 -0.00179 -0.00154 0.00038 0.00037 0.00044 0.00043 0.00008 0.00008 2.63183 2.66235 2.69403 2.80412 1.99331 1.93227 2.71886 2.92446 1.83761 1.83207 1.87059 3.27644 1.87160 1.82576 3.28909 1.86497 1.86204 3.31950 3.32824 1.86085 3.35000 1.82521 3.49724 3.40707 1.82493 3.35414 1.84955 1.83211 1.85360 1.82418 1.85822 1.82373 1.93985 1.90592 1.89981 1.90099 1.88415 1.93331 2.04387 2.00499 1.89838 1.73642 1.91908 1.84259 1.94263 1.89927 1.84374 1.67590 1.83009 1.80616 1.84623 1.66867 1.73842 2.06320 2.08812 1.96180 1.73151 1.85382 1.86496 1.97893 2.00450 1.99829 1.84433 1.73980 1.79899 1.72279 1.92712 1.83587 1.80285 1.92920 1.83493 3.21559 3.11700 2.97405 2.91370 3.12759 3.05094 3.11003 2.88858 2.94704 3.03321 3.15801 3.08483 3.09597 3.17377 3.07121 3.14781 3.21695 3.12287 3.25095 3.11186 3.03396 -0.98942 0.92643 -3.09695 -1.15348 1.10632 -0.84563 -2.76821 1.46308 -0.45951 -0.94356 1.10115 3.02403 -1.21445 0.28329 -1.56125 2.23435 0.38981 -1.04588 -3.00061 0.91770 1.01863 -0.93610 2.98220 0.90219 -1.01311 -1.13387 -3.04917 -0.32715 1.63504 1.40687 -2.91413 1.73589 -0.02879 -2.64251 1.87599 -0.02168 -1.78636 -0.98099 0.97068 -2.98490 -1.03322 0.73909 2.69076 -0.72246 1.11869 1.33497 -3.10707 -2.77037 -0.92922 0.91552 -1.09983 -0.96499 -2.98035 2.97915 0.96380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000014 0.003822 0.001081 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.064448e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1078.4475196560 31 31 31 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) -0.0324969243 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.392642 0.000000 1.408993 2.310829 0.000000 1.425565 2.297360 2.306498 0.000000 1.483862 2.340241 2.340082 2.394713 0.000000 2.177509 3.302976 2.631208 2.782882 1.054801 0.000000 2.126888 2.615577 3.264301 2.717625 1.022515 1.688792 0.000000 2.963114 4.072577 1.859045 3.145216 3.649591 3.417712 4.584780 0.000000 2.948265 3.416780 4.144847 1.948966 3.193982 3.537345 2.848906 4.939360 0.000000 4.262799 5.558599 4.473550 3.491039 4.157111 3.492502 4.447471 3.856036 3.699880 0.000000 3.434227 3.558653 4.719735 3.662100 2.568882 3.080417 1.547485 6.028169 2.902511 5.205041 0.000000 3.447785 3.656119 4.793382 3.278248 2.881540 3.328769 1.970019 5.957451 2.079285 4.761479 0.990434 0.000000 3.473599 4.704283 3.598853 3.803719 2.491938 1.438887 2.955310 3.709584 4.405433 3.040606 4.076520 4.263317 0.000000 3.755182 5.027338 3.494173 4.167419 3.011477 2.018754 3.686311 3.252207 5.088324 3.288905 4.950926 5.145557 0.986878 0.000000 4.145048 4.430120 5.332219 4.354119 3.048248 3.287028 2.085124 6.494272 3.501127 5.278937 0.966151 1.558271 3.988371 4.926139 0.000000 3.750768 5.046212 3.971417 3.702854 2.969448 1.989080 3.302153 3.837713 4.076744 2.154414 4.240942 4.211254 0.985362 1.571322 4.130816 0.000000 3.751884 4.104031 5.013803 2.896583 3.732669 4.045447 3.152099 5.838760 0.969499 4.160655 2.714020 1.740287 4.823500 5.614582 3.178340 4.456955 0.000000 4.218391 4.811200 5.363197 3.304096 4.024696 4.085636 3.494034 5.936438 1.548859 3.606689 3.106707 2.189911 4.574952 5.388207 3.308552 4.048544 0.984733 0.000000 3.810489 4.993624 2.807169 3.798703 4.345878 3.921338 5.248963 0.972425 5.439519 3.645492 6.655126 6.536041 3.872235 3.288959 7.033438 3.859196 6.306249 6.268167 0.000000 4.477759 5.528364 3.346547 4.460327 5.169576 4.827138 6.092703 1.545743 6.175565 4.461559 7.510298 7.378053 4.819983 4.187897 7.935984 4.818815 7.076340 7.079422 0.965860 0.000000 4.622866 5.899666 4.957123 4.002139 4.195571 3.426381 4.348809 4.520008 3.921284 0.989853 4.954657 4.578573 2.743900 3.162591 4.851471 1.761128 4.195685 3.515003 4.343394 5.216303 0.000000 5.502258 6.811668 5.701567 4.905982 5.050983 4.199405 5.241204 5.031972 4.858001 1.564072 5.838819 5.488831 3.271953 3.523950 5.652769 2.320887 5.095022 4.348837 4.685944 5.501720 0.965707 0.000000 3.868459 5.067722 3.840633 2.894695 4.367243 3.985532 4.837366 2.986333 3.680048 1.734113 5.769328 5.265053 3.978756 4.009270 6.111116 3.365411 4.414599 4.163090 2.808389 3.411478 2.714543 3.208927 0.000000 3.769864 5.019693 3.395585 3.100727 4.305506 3.871508 4.955508 2.173141 4.289412 2.208732 6.090077 5.720587 3.808538 3.610989 6.443923 3.364869 5.092987 4.914108 1.850181 2.457815 3.124433 3.534649 0.978769 0.000000 3.078886 4.193994 3.277819 1.964058 3.719519 3.541224 4.134716 2.894401 2.847160 2.124314 5.039121 4.515761 3.870787 4.041350 5.488483 3.375010 3.670203 3.592421 3.037062 3.677584 2.979590 3.688332 0.969496 1.525508 0.000000 4.728165 5.966599 3.941299 5.178964 4.361421 3.532404 5.206926 3.050015 6.451571 4.202881 6.591498 6.774393 2.742103 1.756847 6.641823 3.118659 7.101029 6.898665 2.768086 3.405205 4.311127 4.425558 4.513653 3.796250 4.763929 0.000000 4.330553 5.581044 3.405523 4.663167 4.272993 3.559564 5.180510 2.186458 6.098549 3.905910 6.614522 6.696500 3.031386 2.137234 6.788359 3.265642 6.836454 6.687382 1.802993 2.430327 4.236914 4.425898 3.860816 3.037187 4.126916 0.980883 0.000000 4.886304 5.991132 3.984048 5.565800 4.509870 3.804652 5.399711 3.325878 6.947490 5.062368 6.834972 7.129600 3.226746 2.280995 6.914374 3.806930 7.613393 7.502674 3.215005 3.723321 5.164028 5.337875 5.269922 4.509910 5.416239 0.965306 1.546021 0.000000 5.383319 6.242791 6.304641 4.502218 4.948922 4.632838 4.528617 6.475974 3.149876 3.178166 4.241312 3.526446 4.565473 5.351926 4.070111 3.801292 2.755952 1.772767 6.566204 7.414915 2.754511 3.303397 4.304868 5.088539 4.114618 6.824418 6.736684 7.562279 0.000000 5.016686 6.046205 5.766189 4.184092 4.571114 4.091264 4.335130 5.743820 3.242997 2.269358 4.378222 3.772559 3.831484 4.536810 4.221604 2.978281 3.127141 2.216722 5.751019 6.610913 1.775128 2.346585 3.598241 4.311877 3.544643 5.930664 5.847340 6.708167 0.983325 0.000000 6.033007 6.882425 6.906601 4.996084 5.758665 5.451388 5.383829 6.932698 3.623564 3.475452 5.100237 4.309494 5.351452 6.064788 4.983339 4.516517 3.242486 2.296363 6.950525 7.738737 3.191583 3.587811 4.449248 5.321244 4.355564 7.422067 7.265080 8.211124 0.965076 1.547179 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1138,-1.8458,-.3064;-.4322,-3.1129,-.4953;1.5165,-1.8722,-.4374;-.4244,-.9535,-1.2792;-.2088,-1.3844,1.0665;.2274,-.4781,1.3842;-1.2062,-1.3657,1.2907;2.6798,-.5339,-.9957;-2.2518,-.2919,-1.1321;.2195,2.4066,-.5846;-2.7326,-1.3164,1.5407;-3.0161,-.832,.7246;.7614,.7512,1.9076;1.745,.7763,1.8303;-2.9268,-.7211,2.2764;.4327,1.5002,1.3582;-3.1357,-.0424,-.8216;-3.0637,.9136,-.5969;3.1545,.3078,-1.1041;3.8826,.1224,-1.7111;-.1807,2.7328,.26;.1959,3.6082,.4164;.8057,1.5698,-1.9857;1.7014,1.2545,-1.7486;.2683,.7647,-1.9316;3.4812,.8824,1.5839;3.507,.6787,.6247;3.9284,.1418,2.0119;-2.9116,2.601,-.075;-1.9414,2.7179,.0349;-3.158,3.1998,-.7906; 0.4951225 0.4000828 0.3080738 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= 394 RedAO= T EigKep= 1.43D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 406 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04068760076 -1013.04068760 1 1.009742959309e+03 -4.557491597042e+03 1.456280203459e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 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= 850000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.42D+01 1.07D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.11D+00 1.22D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.85D-02 1.80D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.05D-04 8.89D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.64D-07 3.07D-05. 63 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.18D-10 1.03D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.16D-13 4.16D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.87D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 537 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.075 -0.233 115.229 0.421 0.661 112.844 112.340 -0.220 108.811 0.292 0.287 105.453 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10421.600S Fri Sep 30 03:19:04 2022 -24.65902 -24.65890 -24.65061 -19.16179 -19.14161 -19.13465 -19.13327 -19.12720 -19.12717 -19.12509 -19.12419 -19.12009 -6.87504 -1.21334 -1.17115 -1.16705 -1.06271 -1.03426 -1.02767 -1.02537 -1.01835 -1.01332 -1.00713 -1.00472 -0.99931 -0.59971 -0.58198 -0.55372 -0.54901 -0.54445 -0.54087 -0.53670 -0.53347 -0.53240 -0.52939 -0.52309 -0.51287 -0.50424 -0.44618 -0.43465 -0.43133 -0.42714 -0.42477 -0.41810 -0.41146 -0.40669 -0.40059 -0.39890 -0.39753 -0.38908 -0.38183 -0.38000 -0.37119 -0.33716 -0.33579 -0.33267 -0.33001 -0.32569 -0.32450 -0.32322 -0.31991 -0.00566 0.01771 0.02444 0.03033 0.05356 0.06353 0.06955 0.07789 0.08104 0.10242 0.10597 0.11181 0.11967 0.12892 0.13403 0.13522 0.14202 0.14865 0.15379 0.16237 0.16330 0.17173 0.17385 0.17751 0.18076 0.18631 0.18986 0.19593 0.19935 0.21097 0.21526 0.22246 0.22538 0.23037 0.23535 0.23898 0.24559 0.24854 0.25079 0.25651 0.26217 0.26808 0.26924 0.27607 0.28025 0.28132 0.28834 0.28915 0.29383 0.29963 0.30321 0.30716 0.31100 0.32098 0.32290 0.33609 0.34345 0.35361 0.35755 0.36851 0.38277 0.39089 0.39544 0.40192 0.41488 0.43052 0.45725 0.46819 0.46954 0.47838 0.48515 0.48826 0.50278 0.51749 0.52597 0.53015 0.54968 0.55759 0.56021 0.57207 0.57311 0.58068 0.58590 0.59278 0.60543 0.61486 0.62459 0.62794 0.65278 0.66334 0.66632 0.67719 0.68463 0.69542 0.71616 0.77486 0.93664 0.94878 0.96439 0.97528 0.98677 0.98851 0.99292 0.99811 1.00959 1.01291 1.02060 1.02709 1.03800 1.05088 1.05172 1.05663 1.06403 1.07698 1.09113 1.09393 1.09529 1.10380 1.11032 1.12736 1.14164 1.14791 1.15629 1.16914 1.17984 1.23151 1.23780 1.24015 1.26475 1.26962 1.27547 1.28907 1.30106 1.30429 1.32174 1.32473 1.32657 1.33956 1.34453 1.35574 1.36735 1.37109 1.37901 1.38242 1.38849 1.39582 1.40721 1.41228 1.42670 1.43197 1.44784 1.45647 1.47180 1.47984 1.49340 1.49908 1.50628 1.52363 1.53244 1.54169 1.55784 1.59744 1.60637 1.61767 1.62260 1.63844 1.64210 1.65668 1.66614 1.68780 1.69538 1.71472 1.71991 1.73091 1.75726 1.77469 1.78100 1.79930 1.83352 1.87683 1.88086 1.98330 2.00661 2.01585 2.02090 2.02441 2.04124 2.04268 2.07497 2.10847 2.16611 2.20798 2.23086 2.26657 2.27649 2.29324 2.30616 2.32655 2.34452 2.37224 2.37908 2.40110 2.40955 2.43507 2.43875 2.45612 2.57573 2.59532 2.61347 2.62870 2.65531 2.68761 2.70865 2.71314 2.71682 2.73690 2.74833 2.75387 2.78731 2.80527 2.81152 2.84050 2.85138 2.92335 3.07311 3.07677 3.07905 3.08770 3.09465 3.10380 3.11681 3.12558 3.13508 3.13986 3.15140 3.16888 3.17201 3.17311 3.18782 3.23159 3.24224 3.28159 3.29215 3.30421 3.30780 3.31568 3.32704 3.34193 3.34693 3.35947 3.47055 3.63015 3.68197 3.69007 3.70465 3.70839 3.72905 3.72994 3.74229 3.77851 3.79734 3.80187 3.80949 3.82018 3.83085 3.83726 3.87793 3.89616 3.90000 3.90563 3.91427 3.92614 3.93005 3.93514 3.94281 3.94403 3.94988 3.96950 4.08086 4.23096 4.24946 4.39151 4.64764 4.65807 4.99502 5.00126 5.00918 5.01497 5.03134 5.04298 5.05212 5.08951 5.10145 5.35091 5.37956 5.39353 5.39817 5.42868 5.43829 5.44489 5.48320 5.57202 5.64135 5.64938 5.65506 5.66691 5.67140 5.68112 5.70693 5.74097 5.81645 6.31942 6.33062 6.35705 6.40114 6.42537 6.45815 6.52130 6.64941 6.65531 14.54860 49.87121 49.87716 49.89330 49.90855 49.91728 49.92409 49.93790 49.95252 49.96788 66.82912 66.83843 66.84399 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 31 B F F F O H 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 1.012275 -0.409604 -0.436669 -0.455986 -0.915836 0.612485 0.566673 0.327195 0.294792 0.425084 -0.739606 0.418946 -0.846820 0.440471 0.323751 0.431268 -0.721342 0.427905 -0.661583 0.348400 -0.764085 0.335358 -0.671910 0.359552 0.313838 -0.716481 0.393854 0.316092 -0.766161 0.431902 0.326240 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 1.012275 -0.409604 -0.436669 -0.455986 0.263322 0.003092 0.024919 0.001355 0.014012 -0.003642 0.001480 -0.006535 -0.008018 -0.00000 2.49590386e+00 2.84539181e+00 1.47057942e-01 1.20074659e+02 -2.32584803e-01 1.15228900e+02 4.21005979e-01 6.60850097e-01 1.12844227e+02 -14.2312 -6.6958 -0.0007 0.0004 0.0008 9.1183 27.3928 28.9787 39.7762 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 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7267 28.3726 39.6891 41.9837 45.5989 58.9391 64.5485 66.3916 79.4088 101.1514 104.2575 122.6085 128.9389 146.5177 168.5065 183.4875 194.3909 207.4231 221.7896 230.4406 237.3086 255.0815 260.1726 266.5890 279.5114 281.9806 302.6302 316.4589 342.2956 352.2900 360.6903 367.1349 380.4857 402.7181 414.4944 420.9632 454.4195 470.2746 491.5429 504.8545 522.1046 551.1583 562.0699 590.3186 622.8748 661.6351 711.6442 727.4364 738.6091 769.2157 778.9311 819.0987 838.4902 887.4338 934.0852 977.6371 1003.9345 1043.2724 1213.3507 1313.8174 1593.7405 1605.1233 1614.7149 1623.1148 1637.3861 1642.4304 1651.6907 1654.9321 1726.3904 2089.3394 2678.8472 3276.9811 3284.2328 3350.2400 3378.5557 3403.6416 3453.6389 3480.9776 3535.5754 3680.0997 3737.8345 3753.2742 3816.1686 3824.4615 3827.9540 3830.7947 3831.0723 7.4224 5.9205 6.5434 6.2080 6.8220 5.6247 6.6715 7.0775 5.7633 7.6704 8.2447 6.7956 7.8203 5.4971 6.2024 5.0004 5.0436 5.1077 4.6352 5.7070 5.0063 5.4356 1.8748 1.7780 1.1929 1.7222 2.1535 1.1932 1.2065 4.6087 1.7812 1.1551 1.9343 1.0986 1.0851 1.1073 1.2413 1.3008 8.7016 9.1499 2.7099 1.0870 1.0649 1.0623 1.0537 1.0429 1.0726 1.0584 8.5153 1.0412 1.0548 1.0601 1.0593 1.0380 8.8821 6.4509 1.5737 2.4631 1.0764 1.1212 1.0802 1.0765 1.0722 1.0713 1.0681 1.0700 1.0702 1.0730 1.0592 1.1440 1.0766 1.0670 1.0663 1.0651 1.0685 1.0676 1.0645 1.0635 1.0618 1.0554 1.0668 1.0667 1.0662 1.0663 1.0679 1.0729 1.0671 0.0029 0.0028 0.0061 0.0064 0.0084 0.0115 0.0164 0.0184 0.0214 0.0462 0.0528 0.0602 0.0766 0.0695 0.1038 0.0992 0.1123 0.1295 0.1343 0.1786 0.1661 0.2084 0.0748 0.0745 0.0549 0.0807 0.1162 0.0704 0.0833 0.3370 0.1365 0.0917 0.1650 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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 -1013.0406876 4.243E-9 1.055E-5 0.2339049 0.2602283 -1012.7804593 -1012.7795151 -1012.8636088 4.0445855,-5.8251022,1.7805166,11.3052523,-5.8090693,1.4872431 C01 [X(B1F3H18O9)] -2.4597252 2.8097309 0.6344929 2.2970753 0.0074075 -0.0190879 0.0570516 2.3689194 -0.0596499 -0.0078855 -0.0598559 2.4070348 -0.692863 0.2724583 0.0091683 0.2513447 -1.235376 -0.0038754 0.0093486 0.0074514 -0.606247 -1.3276634 0.0327496 0.2721015 0.0332806 -0.6566863 -0.0283814 0.2795835 -0.0321564 -0.7023112 -0.8922192 -0.220092 -0.2094556 -0.2248559 -0.9154446 -0.3024094 -0.1990678 -0.2987968 -0.9949149 -1.3977728 0.2648232 0.1982146 0.2682216 -1.3802737 0.3496002 0.2305944 0.3349262 -1.2894184 0.719262 -0.6476854 0.1599903 -0.664302 1.5529753 -0.207171 0.1519397 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1225,-1.9426,.0327;.4393,-3.2155,-.0268;-1.4781,-2.0027,.412;.5903,-1.1596,.9872;-.0514,-1.3237,-1.3141;-.5313,-.3931,-1.4416;.8888,-1.2662,-1.7119;-2.5105,-.7524,1.3214;2.3653,-.461,.5876;-.144,2.2487,.8096;2.3446,-1.1682,-2.2274;2.7753,-.776,-1.4264;-1.1424,.8805,-1.7155;-2.0952,.8833,-1.4587;2.4063,-.4905,-2.9132;-.7136,1.5664,-1.1529;3.1799,-.1659,.1524;3.0754,.8084,.0553;-2.9513,.065,1.6097;-3.5583,-.198,2.3134;.0983,2.6742,-.0506;-.2939,3.5566,-.035;-.472,1.2501,2.1889;-1.3982,.9518,2.0838;.0406,.4637,1.9465;-3.7569,.9373,-.8908;-3.6095,.6254,.0274;-4.28,.2442,-1.3124;2.8436,2.542,-.2339;1.8705,2.6575,-.1519;3.2204,3.0588,.4888; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1225,-1.9426,.0327;.4393,-3.2155,-.0268;-1.4781,-2.0027,.412;.5903,-1.1596,.9872;-.0514,-1.3237,-1.3141;-.5313,-.3931,-1.4416;.8888,-1.2662,-1.7119;-2.5105,-.7524,1.3214;2.3653,-.461,.5876;-.144,2.2487,.8096;2.3446,-1.1682,-2.2274;2.7753,-.776,-1.4264;-1.1424,.8805,-1.7155;-2.0952,.8833,-1.4587;2.4063,-.4905,-2.9132;-.7136,1.5664,-1.1529;3.1799,-.1659,.1524;3.0754,.8084,.0553;-2.9513,.065,1.6097;-3.5583,-.198,2.3134;.0983,2.6742,-.0506;-.2939,3.5566,-.035;-.472,1.2501,2.1889;-1.3982,.9518,2.0838;.0406,.4637,1.9465;-3.7569,.9373,-.8908;-3.6095,.6254,.0274;-4.28,.2442,-1.3124;2.8436,2.542,-.2339;1.8705,2.6575,-.1519;3.2204,3.0588,.4888; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #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 9Agua-BF3 CONF246 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 31 11 19 19 19 16 1 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 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 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 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 407 A 394 A 394 612 407 61 61 1078.4475196560 31 31 31 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) -0.0324969243 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392642 0.000000 1.408993 2.310829 0.000000 1.425565 2.297360 2.306498 0.000000 1.483862 2.340241 2.340082 2.394713 0.000000 2.177509 3.302976 2.631208 2.782882 1.054801 0.000000 2.126888 2.615577 3.264301 2.717625 1.022515 1.688792 0.000000 2.963114 4.072577 1.859045 3.145216 3.649591 3.417712 4.584780 0.000000 2.948265 3.416780 4.144847 1.948966 3.193982 3.537345 2.848906 4.939360 0.000000 4.262799 5.558599 4.473550 3.491039 4.157111 3.492502 4.447471 3.856036 3.699880 0.000000 3.434227 3.558653 4.719735 3.662100 2.568882 3.080417 1.547485 6.028169 2.902511 5.205041 0.000000 3.447785 3.656119 4.793382 3.278248 2.881540 3.328769 1.970019 5.957451 2.079285 4.761479 0.990434 0.000000 3.473599 4.704283 3.598853 3.803719 2.491938 1.438887 2.955310 3.709584 4.405433 3.040606 4.076520 4.263317 0.000000 3.755182 5.027338 3.494173 4.167419 3.011477 2.018754 3.686311 3.252207 5.088324 3.288905 4.950926 5.145557 0.986878 0.000000 4.145048 4.430120 5.332219 4.354119 3.048248 3.287028 2.085124 6.494272 3.501127 5.278937 0.966151 1.558271 3.988371 4.926139 0.000000 3.750768 5.046212 3.971417 3.702854 2.969448 1.989080 3.302153 3.837713 4.076744 2.154414 4.240942 4.211254 0.985362 1.571322 4.130816 0.000000 3.751884 4.104031 5.013803 2.896583 3.732669 4.045447 3.152099 5.838760 0.969499 4.160655 2.714020 1.740287 4.823500 5.614582 3.178340 4.456955 0.000000 4.218391 4.811200 5.363197 3.304096 4.024696 4.085636 3.494034 5.936438 1.548859 3.606689 3.106707 2.189911 4.574952 5.388207 3.308552 4.048544 0.984733 0.000000 3.810489 4.993624 2.807169 3.798703 4.345878 3.921338 5.248963 0.972425 5.439519 3.645492 6.655126 6.536041 3.872235 3.288959 7.033438 3.859196 6.306249 6.268167 0.000000 4.477759 5.528364 3.346547 4.460327 5.169576 4.827138 6.092703 1.545743 6.175565 4.461559 7.510298 7.378053 4.819983 4.187897 7.935984 4.818815 7.076340 7.079422 0.965860 0.000000 4.622866 5.899666 4.957123 4.002139 4.195571 3.426381 4.348809 4.520008 3.921284 0.989853 4.954657 4.578573 2.743900 3.162591 4.851471 1.761128 4.195685 3.515003 4.343394 5.216303 0.000000 5.502258 6.811668 5.701567 4.905982 5.050983 4.199405 5.241204 5.031972 4.858001 1.564072 5.838819 5.488831 3.271953 3.523950 5.652769 2.320887 5.095022 4.348837 4.685944 5.501720 0.965707 0.000000 3.868459 5.067722 3.840633 2.894695 4.367243 3.985532 4.837366 2.986333 3.680048 1.734113 5.769328 5.265053 3.978756 4.009270 6.111116 3.365411 4.414599 4.163090 2.808389 3.411478 2.714543 3.208927 0.000000 3.769864 5.019693 3.395585 3.100727 4.305506 3.871508 4.955508 2.173141 4.289412 2.208732 6.090077 5.720587 3.808538 3.610989 6.443923 3.364869 5.092987 4.914108 1.850181 2.457815 3.124433 3.534649 0.978769 0.000000 3.078886 4.193994 3.277819 1.964058 3.719519 3.541224 4.134716 2.894401 2.847160 2.124314 5.039121 4.515761 3.870787 4.041350 5.488483 3.375010 3.670203 3.592421 3.037062 3.677584 2.979590 3.688332 0.969496 1.525508 0.000000 4.728165 5.966599 3.941299 5.178964 4.361421 3.532404 5.206926 3.050015 6.451571 4.202881 6.591498 6.774393 2.742103 1.756847 6.641823 3.118659 7.101029 6.898665 2.768086 3.405205 4.311127 4.425558 4.513653 3.796250 4.763929 0.000000 4.330553 5.581044 3.405523 4.663167 4.272993 3.559564 5.180510 2.186458 6.098549 3.905910 6.614522 6.696500 3.031386 2.137234 6.788359 3.265642 6.836454 6.687382 1.802993 2.430327 4.236914 4.425898 3.860816 3.037187 4.126916 0.980883 0.000000 4.886304 5.991132 3.984048 5.565800 4.509870 3.804652 5.399711 3.325878 6.947490 5.062368 6.834972 7.129600 3.226746 2.280995 6.914374 3.806930 7.613393 7.502674 3.215005 3.723321 5.164028 5.337875 5.269922 4.509910 5.416239 0.965306 1.546021 0.000000 5.383319 6.242791 6.304641 4.502218 4.948922 4.632838 4.528617 6.475974 3.149876 3.178166 4.241312 3.526446 4.565473 5.351926 4.070111 3.801292 2.755952 1.772767 6.566204 7.414915 2.754511 3.303397 4.304868 5.088539 4.114618 6.824418 6.736684 7.562279 0.000000 5.016686 6.046205 5.766189 4.184092 4.571114 4.091264 4.335130 5.743820 3.242997 2.269358 4.378222 3.772559 3.831484 4.536810 4.221604 2.978281 3.127141 2.216722 5.751019 6.610913 1.775128 2.346585 3.598241 4.311877 3.544643 5.930664 5.847340 6.708167 0.983325 0.000000 6.033007 6.882425 6.906601 4.996084 5.758665 5.451388 5.383829 6.932698 3.623564 3.475452 5.100237 4.309494 5.351452 6.064788 4.983339 4.516517 3.242486 2.296363 6.950525 7.738737 3.191583 3.587811 4.449248 5.321244 4.355564 7.422067 7.265080 8.211124 0.965076 1.547179 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1138,-1.8458,-.3064;-.4322,-3.1129,-.4953;1.5165,-1.8722,-.4374;-.4244,-.9535,-1.2792;-.2088,-1.3844,1.0665;.2274,-.4781,1.3842;-1.2062,-1.3657,1.2907;2.6798,-.5339,-.9957;-2.2518,-.2919,-1.1321;.2195,2.4066,-.5846;-2.7326,-1.3164,1.5407;-3.0161,-.832,.7246;.7614,.7512,1.9076;1.745,.7763,1.8303;-2.9268,-.7211,2.2764;.4327,1.5002,1.3582;-3.1357,-.0424,-.8216;-3.0637,.9136,-.5969;3.1545,.3078,-1.1041;3.8826,.1224,-1.7111;-.1807,2.7328,.26;.1959,3.6082,.4164;.8057,1.5698,-1.9857;1.7014,1.2545,-1.7486;.2683,.7647,-1.9316;3.4812,.8824,1.5839;3.507,.6787,.6247;3.9284,.1418,2.0119;-2.9116,2.601,-.075;-1.9414,2.7179,.0349;-3.158,3.1998,-.7906; 0.4951225 0.4000828 0.3080738 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= 394 RedAO= T EigKep= 1.43D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 406 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04068760079 -1013.04068760 1 1.009742946399e+03 -4.557491594802e+03 1.456280214128e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT133.600S Fri Sep 30 03:19:22 2022 -24.65902 -24.65890 -24.65061 -19.16179 -19.14161 -19.13465 -19.13327 -19.12720 -19.12717 -19.12509 -19.12419 -19.12009 -6.87504 -1.21334 -1.17115 -1.16705 -1.06271 -1.03426 -1.02767 -1.02537 -1.01835 -1.01332 -1.00713 -1.00472 -0.99931 -0.59971 -0.58197 -0.55372 -0.54901 -0.54445 -0.54087 -0.53670 -0.53347 -0.53240 -0.52939 -0.52309 -0.51287 -0.50424 -0.44618 -0.43466 -0.43133 -0.42714 -0.42477 -0.41810 -0.41146 -0.40669 -0.40059 -0.39890 -0.39753 -0.38908 -0.38183 -0.38000 -0.37119 -0.33716 -0.33579 -0.33267 -0.33001 -0.32569 -0.32450 -0.32322 -0.31991 -0.00566 0.01771 0.02444 0.03033 0.05356 0.06353 0.06955 0.07789 0.08104 0.10242 0.10597 0.11181 0.11967 0.12892 0.13403 0.13522 0.14202 0.14865 0.15379 0.16237 0.16330 0.17173 0.17385 0.17751 0.18076 0.18631 0.18986 0.19593 0.19935 0.21097 0.21526 0.22246 0.22538 0.23037 0.23535 0.23898 0.24559 0.24854 0.25079 0.25651 0.26217 0.26808 0.26924 0.27607 0.28025 0.28132 0.28834 0.28915 0.29383 0.29963 0.30321 0.30716 0.31100 0.32098 0.32290 0.33609 0.34345 0.35361 0.35755 0.36851 0.38277 0.39089 0.39544 0.40192 0.41488 0.43052 0.45725 0.46819 0.46954 0.47838 0.48515 0.48826 0.50278 0.51749 0.52597 0.53015 0.54968 0.55759 0.56021 0.57207 0.57311 0.58068 0.58590 0.59278 0.60543 0.61486 0.62459 0.62794 0.65278 0.66334 0.66632 0.67719 0.68463 0.69542 0.71616 0.77486 0.93664 0.94878 0.96439 0.97528 0.98677 0.98851 0.99292 0.99811 1.00959 1.01291 1.02060 1.02709 1.03800 1.05088 1.05172 1.05663 1.06403 1.07698 1.09113 1.09393 1.09529 1.10380 1.11032 1.12736 1.14164 1.14791 1.15629 1.16914 1.17984 1.23151 1.23780 1.24015 1.26475 1.26962 1.27547 1.28907 1.30106 1.30429 1.32174 1.32473 1.32657 1.33956 1.34453 1.35574 1.36735 1.37109 1.37901 1.38242 1.38849 1.39582 1.40721 1.41228 1.42670 1.43197 1.44784 1.45647 1.47180 1.47984 1.49340 1.49908 1.50628 1.52363 1.53244 1.54169 1.55784 1.59744 1.60637 1.61767 1.62260 1.63844 1.64210 1.65668 1.66614 1.68780 1.69538 1.71472 1.71991 1.73091 1.75726 1.77469 1.78100 1.79930 1.83352 1.87683 1.88086 1.98330 2.00661 2.01585 2.02090 2.02441 2.04124 2.04268 2.07497 2.10847 2.16611 2.20798 2.23086 2.26657 2.27649 2.29324 2.30616 2.32655 2.34452 2.37224 2.37908 2.40110 2.40955 2.43507 2.43875 2.45612 2.57573 2.59532 2.61347 2.62870 2.65531 2.68761 2.70865 2.71314 2.71682 2.73690 2.74833 2.75387 2.78731 2.80527 2.81152 2.84050 2.85138 2.92335 3.07311 3.07677 3.07905 3.08770 3.09465 3.10380 3.11681 3.12558 3.13508 3.13986 3.15140 3.16888 3.17201 3.17311 3.18782 3.23159 3.24224 3.28159 3.29215 3.30421 3.30780 3.31568 3.32704 3.34193 3.34693 3.35947 3.47055 3.63015 3.68197 3.69007 3.70465 3.70839 3.72905 3.72994 3.74229 3.77851 3.79734 3.80187 3.80949 3.82018 3.83085 3.83726 3.87793 3.89616 3.90000 3.90563 3.91427 3.92614 3.93005 3.93514 3.94281 3.94403 3.94988 3.96950 4.08086 4.23096 4.24946 4.39151 4.64764 4.65807 4.99502 5.00126 5.00918 5.01497 5.03134 5.04298 5.05213 5.08951 5.10145 5.35091 5.37956 5.39353 5.39817 5.42868 5.43829 5.44489 5.48320 5.57202 5.64135 5.64938 5.65506 5.66691 5.67140 5.68112 5.70693 5.74097 5.81645 6.31942 6.33062 6.35705 6.40114 6.42537 6.45815 6.52130 6.64941 6.65531 14.54860 49.87121 49.87716 49.89330 49.90855 49.91728 49.92409 49.93790 49.95252 49.96788 66.82911 66.83843 66.84399 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 31 B F F F O H 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 1.012275 -0.409604 -0.436670 -0.455986 -0.915835 0.612485 0.566673 0.327195 0.294792 0.425084 -0.739606 0.418946 -0.846822 0.440472 0.323751 0.431269 -0.721342 0.427905 -0.661582 0.348400 -0.764084 0.335358 -0.671909 0.359551 0.313838 -0.716480 0.393854 0.316092 -0.766162 0.431903 0.326241 -0.00000 6.3440 7.2323 0.3738 9.6276 -74.2854 -89.8381 -84.2893 -13.5154 -8.2826 -5.5890 8.5189 -7.0338 -1.4851 -13.5154 -8.2826 -5.5890 141.1653 123.0251 8.4216 -2.7887 -6.4790 -15.9012 7.2829 -16.9096 -8.7733 5.8226 -2021.7748 -1401.4858 -807.3110 -184.0316 -137.1641 -89.9040 -25.5916 -55.8354 11.3684 -667.3209 -373.8943 -427.2958 -91.1000 63.9603 -58.8076 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-190 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF246 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0406876 RMSD=6.165e-09 Dipole=-2.4597243,2.8097314,0.6344934 Quadrupole=4.044581,-5.8250943,1.7805134,11.3052395,-5.8090659,1.4872554 PG=C01 [X(B1F3H18O9)] 0 -0.1224812892 -1.9425900739 0.0326754737 0 0.4392961106 -3.2155079894 -0.0268096074 0 -1.478110457 -2.0027029782 0.4120388967 0 0.5902876568 -1.1595650879 0.987174313 0 -0.051430779 -1.3237411529 -1.3141069371 0 -0.5313037485 -0.3931133198 -1.4416150041 0 0.8887757182 -1.2662327758 -1.7119020383 0 -2.5104995402 -0.7524149927 1.3214343915 0 2.3653417284 -0.4610105298 0.5875834163 0 -0.1440437607 2.2487469432 0.809645389 0 2.3445887687 -1.1682206907 -2.2273752309 0 2.7753385827 -0.775985575 -1.4263971071 0 -1.142378375 0.8804521852 -1.715504766 0 -2.0952429543 0.8832772059 -1.4586597802 0 2.4063088129 -0.4904962482 -2.9131798199 0 -0.7136321358 1.5664346136 -1.1528832237 0 3.1798951455 -0.165909049 0.1524442266 0 3.0753655232 0.8084264295 0.0552676598 0 -2.9513253073 0.0650126702 1.6096975532 0 -3.5583344144 -0.1980443177 2.3134203436 0 0.0983291206 2.6742484715 -0.0505943855 0 -0.2938893348 3.5565813657 -0.0350056877 0 -0.4719995815 1.2501327787 2.1889065665 0 -1.3982384442 0.9517795409 2.0837593023 0 0.0405572041 0.4637307529 1.9464615873 0 -3.7569063422 0.9372875282 -0.890797416 0 -3.6094543336 0.6254206665 0.0274232701 0 -4.2799802012 0.2441543789 -1.3124319774 0 2.8435502238 2.5420182664 -0.2339119681 0 1.8704854245 2.6575357165 -0.1518885231 0 3.2204109801 3.0588336831 0.4887557391 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1225,-1.9426,.0327;.4393,-3.2155,-.0268;-1.4781,-2.0027,.412;.5903,-1.1596,.9872;-.0514,-1.3237,-1.3141;-.5313,-.3931,-1.4416;.8888,-1.2662,-1.7119;-2.5105,-.7524,1.3214;2.3653,-.461,.5876;-.144,2.2487,.8096;2.3446,-1.1682,-2.2274;2.7753,-.776,-1.4264;-1.1424,.8805,-1.7155;-2.0952,.8833,-1.4587;2.4063,-.4905,-2.9132;-.7136,1.5664,-1.1529;3.1799,-.1659,.1524;3.0754,.8084,.0553;-2.9513,.065,1.6097;-3.5583,-.198,2.3134;.0983,2.6742,-.0506;-.2939,3.5566,-.035;-.472,1.2501,2.1889;-1.3982,.9518,2.0838;.0406,.4637,1.9465;-3.7569,.9373,-.8908;-3.6095,.6254,.0274;-4.28,.2442,-1.3124;2.8436,2.542,-.2339;1.8705,2.6575,-.1519;3.2204,3.0588,.4888; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #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=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF246 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 31 11 19 19 19 16 1 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 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 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 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 407 A 394 A 394 612 407 61 61 1078.4475196560 31 31 31 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) -0.0324969243 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392642 0.000000 1.408993 2.310829 0.000000 1.425565 2.297360 2.306498 0.000000 1.483862 2.340241 2.340082 2.394713 0.000000 2.177509 3.302976 2.631208 2.782882 1.054801 0.000000 2.126888 2.615577 3.264301 2.717625 1.022515 1.688792 0.000000 2.963114 4.072577 1.859045 3.145216 3.649591 3.417712 4.584780 0.000000 2.948265 3.416780 4.144847 1.948966 3.193982 3.537345 2.848906 4.939360 0.000000 4.262799 5.558599 4.473550 3.491039 4.157111 3.492502 4.447471 3.856036 3.699880 0.000000 3.434227 3.558653 4.719735 3.662100 2.568882 3.080417 1.547485 6.028169 2.902511 5.205041 0.000000 3.447785 3.656119 4.793382 3.278248 2.881540 3.328769 1.970019 5.957451 2.079285 4.761479 0.990434 0.000000 3.473599 4.704283 3.598853 3.803719 2.491938 1.438887 2.955310 3.709584 4.405433 3.040606 4.076520 4.263317 0.000000 3.755182 5.027338 3.494173 4.167419 3.011477 2.018754 3.686311 3.252207 5.088324 3.288905 4.950926 5.145557 0.986878 0.000000 4.145048 4.430120 5.332219 4.354119 3.048248 3.287028 2.085124 6.494272 3.501127 5.278937 0.966151 1.558271 3.988371 4.926139 0.000000 3.750768 5.046212 3.971417 3.702854 2.969448 1.989080 3.302153 3.837713 4.076744 2.154414 4.240942 4.211254 0.985362 1.571322 4.130816 0.000000 3.751884 4.104031 5.013803 2.896583 3.732669 4.045447 3.152099 5.838760 0.969499 4.160655 2.714020 1.740287 4.823500 5.614582 3.178340 4.456955 0.000000 4.218391 4.811200 5.363197 3.304096 4.024696 4.085636 3.494034 5.936438 1.548859 3.606689 3.106707 2.189911 4.574952 5.388207 3.308552 4.048544 0.984733 0.000000 3.810489 4.993624 2.807169 3.798703 4.345878 3.921338 5.248963 0.972425 5.439519 3.645492 6.655126 6.536041 3.872235 3.288959 7.033438 3.859196 6.306249 6.268167 0.000000 4.477759 5.528364 3.346547 4.460327 5.169576 4.827138 6.092703 1.545743 6.175565 4.461559 7.510298 7.378053 4.819983 4.187897 7.935984 4.818815 7.076340 7.079422 0.965860 0.000000 4.622866 5.899666 4.957123 4.002139 4.195571 3.426381 4.348809 4.520008 3.921284 0.989853 4.954657 4.578573 2.743900 3.162591 4.851471 1.761128 4.195685 3.515003 4.343394 5.216303 0.000000 5.502258 6.811668 5.701567 4.905982 5.050983 4.199405 5.241204 5.031972 4.858001 1.564072 5.838819 5.488831 3.271953 3.523950 5.652769 2.320887 5.095022 4.348837 4.685944 5.501720 0.965707 0.000000 3.868459 5.067722 3.840633 2.894695 4.367243 3.985532 4.837366 2.986333 3.680048 1.734113 5.769328 5.265053 3.978756 4.009270 6.111116 3.365411 4.414599 4.163090 2.808389 3.411478 2.714543 3.208927 0.000000 3.769864 5.019693 3.395585 3.100727 4.305506 3.871508 4.955508 2.173141 4.289412 2.208732 6.090077 5.720587 3.808538 3.610989 6.443923 3.364869 5.092987 4.914108 1.850181 2.457815 3.124433 3.534649 0.978769 0.000000 3.078886 4.193994 3.277819 1.964058 3.719519 3.541224 4.134716 2.894401 2.847160 2.124314 5.039121 4.515761 3.870787 4.041350 5.488483 3.375010 3.670203 3.592421 3.037062 3.677584 2.979590 3.688332 0.969496 1.525508 0.000000 4.728165 5.966599 3.941299 5.178964 4.361421 3.532404 5.206926 3.050015 6.451571 4.202881 6.591498 6.774393 2.742103 1.756847 6.641823 3.118659 7.101029 6.898665 2.768086 3.405205 4.311127 4.425558 4.513653 3.796250 4.763929 0.000000 4.330553 5.581044 3.405523 4.663167 4.272993 3.559564 5.180510 2.186458 6.098549 3.905910 6.614522 6.696500 3.031386 2.137234 6.788359 3.265642 6.836454 6.687382 1.802993 2.430327 4.236914 4.425898 3.860816 3.037187 4.126916 0.980883 0.000000 4.886304 5.991132 3.984048 5.565800 4.509870 3.804652 5.399711 3.325878 6.947490 5.062368 6.834972 7.129600 3.226746 2.280995 6.914374 3.806930 7.613393 7.502674 3.215005 3.723321 5.164028 5.337875 5.269922 4.509910 5.416239 0.965306 1.546021 0.000000 5.383319 6.242791 6.304641 4.502218 4.948922 4.632838 4.528617 6.475974 3.149876 3.178166 4.241312 3.526446 4.565473 5.351926 4.070111 3.801292 2.755952 1.772767 6.566204 7.414915 2.754511 3.303397 4.304868 5.088539 4.114618 6.824418 6.736684 7.562279 0.000000 5.016686 6.046205 5.766189 4.184092 4.571114 4.091264 4.335130 5.743820 3.242997 2.269358 4.378222 3.772559 3.831484 4.536810 4.221604 2.978281 3.127141 2.216722 5.751019 6.610913 1.775128 2.346585 3.598241 4.311877 3.544643 5.930664 5.847340 6.708167 0.983325 0.000000 6.033007 6.882425 6.906601 4.996084 5.758665 5.451388 5.383829 6.932698 3.623564 3.475452 5.100237 4.309494 5.351452 6.064788 4.983339 4.516517 3.242486 2.296363 6.950525 7.738737 3.191583 3.587811 4.449248 5.321244 4.355564 7.422067 7.265080 8.211124 0.965076 1.547179 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1138,-1.8458,-.3064;-.4322,-3.1129,-.4953;1.5165,-1.8722,-.4374;-.4244,-.9535,-1.2792;-.2088,-1.3844,1.0665;.2274,-.4781,1.3842;-1.2062,-1.3657,1.2907;2.6798,-.5339,-.9957;-2.2518,-.2919,-1.1321;.2195,2.4066,-.5846;-2.7326,-1.3164,1.5407;-3.0161,-.832,.7246;.7614,.7512,1.9076;1.745,.7763,1.8303;-2.9268,-.7211,2.2764;.4327,1.5002,1.3582;-3.1357,-.0424,-.8216;-3.0637,.9136,-.5969;3.1545,.3078,-1.1041;3.8826,.1224,-1.7111;-.1807,2.7328,.26;.1959,3.6082,.4164;.8057,1.5698,-1.9857;1.7014,1.2545,-1.7486;.2683,.7647,-1.9316;3.4812,.8824,1.5839;3.507,.6787,.6247;3.9284,.1418,2.0119;-2.9116,2.601,-.075;-1.9414,2.7179,.0349;-3.158,3.1998,-.7906; 0.4951225 0.4000828 0.3080738 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= 394 RedAO= T EigKep= 1.43D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 406 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04068760079 -1013.04068760 1 1.009742946399e+03 -4.557491594802e+03 1.456280214128e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7577 159.82 0.0469 0.000 61 62 0.65956 61 63 -0.22899 -1012.75559894 2 Singlet-A 7.8237 158.47 0.0254 0.000 59 62 0.55039 60 62 -0.39756 3 Singlet-A 7.8854 157.23 0.0686 0.000 59 62 0.39185 60 62 0.51973 60 63 -0.19323 60 64 0.10607 4 Singlet-A 7.9079 156.79 0.0547 0.000 58 62 0.65459 58 63 0.19897 58 65 0.11422 5 Singlet-A 7.9905 155.16 0.0114 0.000 55 62 -0.11643 55 63 -0.11047 57 62 0.65426 57 64 0.13608 6 Singlet-A 8.0980 153.10 0.0442 0.000 55 62 -0.18115 56 62 0.65386 7 Singlet-A 8.1185 152.72 0.1411 0.000 55 62 0.61598 55 63 0.18846 56 62 0.18066 57 62 0.14552 8 Singlet-A 8.2240 150.76 0.0462 0.000 54 62 0.65548 54 63 -0.17021 56 63 -0.11027 9 Singlet-A 8.5290 145.37 0.0242 0.000 61 62 0.24045 61 63 0.64818 10 Singlet-A 8.6312 143.65 0.0178 0.000 60 62 0.23435 60 63 0.58724 60 64 -0.18823 60 67 -0.12120 61 64 0.12596 11 Singlet-A 8.6612 143.15 0.0082 0.000 58 62 0.11344 58 63 -0.29836 59 63 0.58596 12 Singlet-A 8.6646 143.09 0.0099 0.000 58 62 -0.20685 58 63 0.54236 58 65 0.14510 59 63 0.32019 13 Singlet-A 8.7486 141.72 0.0024 0.000 60 63 -0.11872 61 64 0.66920 14 Singlet-A 8.8124 140.69 0.0105 0.000 55 62 0.12887 55 63 -0.10173 56 63 0.21602 57 63 0.54076 59 64 0.20831 60 64 -0.15705 15 Singlet-A 8.8328 140.37 0.0015 0.000 54 62 -0.14154 54 63 -0.12825 56 63 -0.34131 57 63 0.20272 59 64 0.16385 60 63 0.17300 60 64 0.37412 60 65 -0.11085 60 66 0.12999 61 65 -0.11855 16 Singlet-A 8.8532 140.04 0.0026 0.000 56 63 0.44861 59 64 -0.10741 60 63 0.19436 60 64 0.41983 60 66 0.11202 61 65 0.10391 17 Singlet-A 8.8731 139.73 0.0273 0.000 54 63 0.11185 55 63 0.13247 57 63 -0.24434 59 63 0.13508 59 64 0.54184 59 66 0.10219 61 65 0.15369 18 Singlet-A 8.8935 139.41 0.0079 0.000 54 63 0.21452 55 63 -0.22465 56 63 -0.24815 61 65 0.51829 19 Singlet-A 8.9076 139.19 0.0025 0.000 55 62 -0.15415 55 63 0.54688 57 62 0.10827 57 63 0.19333 57 64 -0.15579 59 64 -0.14609 61 65 0.18650 20 Singlet-A 8.9545 138.46 0.0242 0.000 54 62 0.12747 54 63 0.52150 57 64 -0.14973 61 65 -0.32230 PT6439.900S Fri Sep 30 03:32:48 2022 -24.65902 -24.65890 -24.65061 -19.16179 -19.14161 -19.13465 -19.13327 -19.12720 -19.12717 -19.12509 -19.12419 -19.12009 -6.87504 -1.21334 -1.17115 -1.16705 -1.06271 -1.03426 -1.02767 -1.02537 -1.01835 -1.01332 -1.00713 -1.00472 -0.99931 -0.59971 -0.58197 -0.55372 -0.54901 -0.54445 -0.54087 -0.53670 -0.53347 -0.53240 -0.52939 -0.52309 -0.51287 -0.50424 -0.44618 -0.43466 -0.43133 -0.42714 -0.42477 -0.41810 -0.41146 -0.40669 -0.40059 -0.39890 -0.39753 -0.38908 -0.38183 -0.38000 -0.37119 -0.33716 -0.33579 -0.33267 -0.33001 -0.32569 -0.32450 -0.32322 -0.31991 -0.00566 0.01771 0.02444 0.03033 0.05356 0.06353 0.06955 0.07789 0.08104 0.10242 0.10597 0.11181 0.11967 0.12892 0.13403 0.13522 0.14202 0.14865 0.15379 0.16237 0.16330 0.17173 0.17385 0.17751 0.18076 0.18631 0.18986 0.19593 0.19935 0.21097 0.21526 0.22246 0.22538 0.23037 0.23535 0.23898 0.24559 0.24854 0.25079 0.25651 0.26217 0.26808 0.26924 0.27607 0.28025 0.28132 0.28834 0.28915 0.29383 0.29963 0.30321 0.30716 0.31100 0.32098 0.32290 0.33609 0.34345 0.35361 0.35755 0.36851 0.38277 0.39089 0.39544 0.40192 0.41488 0.43052 0.45725 0.46819 0.46954 0.47838 0.48515 0.48826 0.50278 0.51749 0.52597 0.53015 0.54968 0.55759 0.56021 0.57207 0.57311 0.58068 0.58590 0.59278 0.60543 0.61486 0.62459 0.62794 0.65278 0.66334 0.66632 0.67719 0.68463 0.69542 0.71616 0.77486 0.93664 0.94878 0.96439 0.97528 0.98677 0.98851 0.99292 0.99811 1.00959 1.01291 1.02060 1.02709 1.03800 1.05088 1.05172 1.05663 1.06403 1.07698 1.09113 1.09393 1.09529 1.10380 1.11032 1.12736 1.14164 1.14791 1.15629 1.16914 1.17984 1.23151 1.23780 1.24015 1.26475 1.26962 1.27547 1.28907 1.30106 1.30429 1.32174 1.32473 1.32657 1.33956 1.34453 1.35574 1.36735 1.37109 1.37901 1.38242 1.38849 1.39582 1.40721 1.41228 1.42670 1.43197 1.44784 1.45647 1.47180 1.47984 1.49340 1.49908 1.50628 1.52363 1.53244 1.54169 1.55784 1.59744 1.60637 1.61767 1.62260 1.63844 1.64210 1.65668 1.66614 1.68780 1.69538 1.71472 1.71991 1.73091 1.75726 1.77469 1.78100 1.79930 1.83352 1.87683 1.88086 1.98330 2.00661 2.01585 2.02090 2.02441 2.04124 2.04268 2.07497 2.10847 2.16611 2.20798 2.23086 2.26657 2.27649 2.29324 2.30616 2.32655 2.34452 2.37224 2.37908 2.40110 2.40955 2.43507 2.43875 2.45612 2.57573 2.59532 2.61347 2.62870 2.65531 2.68761 2.70865 2.71314 2.71682 2.73690 2.74833 2.75387 2.78731 2.80527 2.81152 2.84050 2.85138 2.92335 3.07311 3.07677 3.07905 3.08770 3.09465 3.10380 3.11681 3.12558 3.13508 3.13986 3.15140 3.16888 3.17201 3.17311 3.18782 3.23159 3.24224 3.28159 3.29215 3.30421 3.30780 3.31568 3.32704 3.34193 3.34693 3.35947 3.47055 3.63015 3.68197 3.69007 3.70465 3.70839 3.72905 3.72994 3.74229 3.77851 3.79734 3.80187 3.80949 3.82018 3.83085 3.83726 3.87793 3.89616 3.90000 3.90563 3.91427 3.92614 3.93005 3.93514 3.94281 3.94403 3.94988 3.96950 4.08086 4.23096 4.24946 4.39151 4.64764 4.65807 4.99502 5.00126 5.00918 5.01497 5.03134 5.04298 5.05213 5.08951 5.10145 5.35091 5.37956 5.39353 5.39817 5.42868 5.43829 5.44489 5.48320 5.57202 5.64135 5.64938 5.65506 5.66691 5.67140 5.68112 5.70693 5.74097 5.81645 6.31942 6.33062 6.35705 6.40114 6.42537 6.45815 6.52130 6.64941 6.65531 14.54860 49.87121 49.87716 49.89330 49.90855 49.91728 49.92409 49.93790 49.95252 49.96788 66.82911 66.83843 66.84399 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 31 B F F F O H 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 1.012275 -0.409604 -0.436670 -0.455986 -0.915835 0.612485 0.566673 0.327195 0.294792 0.425084 -0.739606 0.418946 -0.846822 0.440472 0.323751 0.431269 -0.721342 0.427905 -0.661582 0.348400 -0.764084 0.335358 -0.671909 0.359551 0.313838 -0.716480 0.393854 0.316092 -0.766162 0.431903 0.326241 -0.00000 6.3440 7.2323 0.3738 9.6276 -74.2854 -89.8381 -84.2893 -13.5154 -8.2826 -5.5890 8.5189 -7.0338 -1.4851 -13.5154 -8.2826 -5.5890 141.1653 123.0251 8.4216 -2.7887 -6.4790 -15.9012 7.2829 -16.9096 -8.7733 5.8226 -2021.7748 -1401.4858 -807.3110 -184.0316 -137.1641 -89.9040 -25.5916 -55.8354 11.3684 -667.3209 -373.8943 -427.2958 -91.1000 63.9603 -58.8076 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-190 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF246 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0406876 RMSD=6.165e-09 PG=C01 [X(B1F3H18O9)] 0 -0.1224812892 -1.9425900739 0.0326754737 0 0.4392961106 -3.2155079894 -0.0268096074 0 -1.478110457 -2.0027029782 0.4120388967 0 0.5902876568 -1.1595650879 0.987174313 0 -0.051430779 -1.3237411529 -1.3141069371 0 -0.5313037485 -0.3931133198 -1.4416150041 0 0.8887757182 -1.2662327758 -1.7119020383 0 -2.5104995402 -0.7524149927 1.3214343915 0 2.3653417284 -0.4610105298 0.5875834163 0 -0.1440437607 2.2487469432 0.809645389 0 2.3445887687 -1.1682206907 -2.2273752309 0 2.7753385827 -0.775985575 -1.4263971071 0 -1.142378375 0.8804521852 -1.715504766 0 -2.0952429543 0.8832772059 -1.4586597802 0 2.4063088129 -0.4904962482 -2.9131798199 0 -0.7136321358 1.5664346136 -1.1528832237 0 3.1798951455 -0.165909049 0.1524442266 0 3.0753655232 0.8084264295 0.0552676598 0 -2.9513253073 0.0650126702 1.6096975532 0 -3.5583344144 -0.1980443177 2.3134203436 0 0.0983291206 2.6742484715 -0.0505943855 0 -0.2938893348 3.5565813657 -0.0350056877 0 -0.4719995815 1.2501327787 2.1889065665 0 -1.3982384442 0.9517795409 2.0837593023 0 0.0405572041 0.4637307529 1.9464615873 0 -3.7569063422 0.9372875282 -0.890797416 0 -3.6094543336 0.6254206665 0.0274232701 0 -4.2799802012 0.2441543789 -1.3124319774 0 2.8435502238 2.5420182664 -0.2339119681 0 1.8704854245 2.6575357165 -0.1518885231 0 3.2204109801 3.0588336831 0.4887557391 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1225,-1.9426,.0327;.4393,-3.2155,-.0268;-1.4781,-2.0027,.412;.5903,-1.1596,.9872;-.0514,-1.3237,-1.3141;-.5313,-.3931,-1.4416;.8888,-1.2662,-1.7119;-2.5105,-.7524,1.3214;2.3653,-.461,.5876;-.144,2.2487,.8096;2.3446,-1.1682,-2.2274;2.7753,-.776,-1.4264;-1.1424,.8805,-1.7155;-2.0952,.8833,-1.4587;2.4063,-.4905,-2.9132;-.7136,1.5664,-1.1529;3.1799,-.1659,.1524;3.0754,.8084,.0553;-2.9513,.065,1.6097;-3.5583,-.198,2.3134;.0983,2.6742,-.0506;-.2939,3.5566,-.035;-.472,1.2501,2.1889;-1.3982,.9518,2.0838;.0406,.4637,1.9465;-3.7569,.9373,-.8908;-3.6095,.6254,.0274;-4.28,.2442,-1.3124;2.8436,2.542,-.2339;1.8705,2.6575,-.1519;3.2204,3.0588,.4888; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #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 9Agua-BF3 CONF246 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 31 11 19 19 19 16 1 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 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 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 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 747 A 669 A 669 952 747 61 61 1078.4475196560 31 31 31 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) -0.0324969243 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392642 0.000000 1.408993 2.310829 0.000000 1.425565 2.297360 2.306498 0.000000 1.483862 2.340241 2.340082 2.394713 0.000000 2.177509 3.302976 2.631208 2.782882 1.054801 0.000000 2.126888 2.615577 3.264301 2.717625 1.022515 1.688792 0.000000 2.963114 4.072577 1.859045 3.145216 3.649591 3.417712 4.584780 0.000000 2.948265 3.416780 4.144847 1.948966 3.193982 3.537345 2.848906 4.939360 0.000000 4.262799 5.558599 4.473550 3.491039 4.157111 3.492502 4.447471 3.856036 3.699880 0.000000 3.434227 3.558653 4.719735 3.662100 2.568882 3.080417 1.547485 6.028169 2.902511 5.205041 0.000000 3.447785 3.656119 4.793382 3.278248 2.881540 3.328769 1.970019 5.957451 2.079285 4.761479 0.990434 0.000000 3.473599 4.704283 3.598853 3.803719 2.491938 1.438887 2.955310 3.709584 4.405433 3.040606 4.076520 4.263317 0.000000 3.755182 5.027338 3.494173 4.167419 3.011477 2.018754 3.686311 3.252207 5.088324 3.288905 4.950926 5.145557 0.986878 0.000000 4.145048 4.430120 5.332219 4.354119 3.048248 3.287028 2.085124 6.494272 3.501127 5.278937 0.966151 1.558271 3.988371 4.926139 0.000000 3.750768 5.046212 3.971417 3.702854 2.969448 1.989080 3.302153 3.837713 4.076744 2.154414 4.240942 4.211254 0.985362 1.571322 4.130816 0.000000 3.751884 4.104031 5.013803 2.896583 3.732669 4.045447 3.152099 5.838760 0.969499 4.160655 2.714020 1.740287 4.823500 5.614582 3.178340 4.456955 0.000000 4.218391 4.811200 5.363197 3.304096 4.024696 4.085636 3.494034 5.936438 1.548859 3.606689 3.106707 2.189911 4.574952 5.388207 3.308552 4.048544 0.984733 0.000000 3.810489 4.993624 2.807169 3.798703 4.345878 3.921338 5.248963 0.972425 5.439519 3.645492 6.655126 6.536041 3.872235 3.288959 7.033438 3.859196 6.306249 6.268167 0.000000 4.477759 5.528364 3.346547 4.460327 5.169576 4.827138 6.092703 1.545743 6.175565 4.461559 7.510298 7.378053 4.819983 4.187897 7.935984 4.818815 7.076340 7.079422 0.965860 0.000000 4.622866 5.899666 4.957123 4.002139 4.195571 3.426381 4.348809 4.520008 3.921284 0.989853 4.954657 4.578573 2.743900 3.162591 4.851471 1.761128 4.195685 3.515003 4.343394 5.216303 0.000000 5.502258 6.811668 5.701567 4.905982 5.050983 4.199405 5.241204 5.031972 4.858001 1.564072 5.838819 5.488831 3.271953 3.523950 5.652769 2.320887 5.095022 4.348837 4.685944 5.501720 0.965707 0.000000 3.868459 5.067722 3.840633 2.894695 4.367243 3.985532 4.837366 2.986333 3.680048 1.734113 5.769328 5.265053 3.978756 4.009270 6.111116 3.365411 4.414599 4.163090 2.808389 3.411478 2.714543 3.208927 0.000000 3.769864 5.019693 3.395585 3.100727 4.305506 3.871508 4.955508 2.173141 4.289412 2.208732 6.090077 5.720587 3.808538 3.610989 6.443923 3.364869 5.092987 4.914108 1.850181 2.457815 3.124433 3.534649 0.978769 0.000000 3.078886 4.193994 3.277819 1.964058 3.719519 3.541224 4.134716 2.894401 2.847160 2.124314 5.039121 4.515761 3.870787 4.041350 5.488483 3.375010 3.670203 3.592421 3.037062 3.677584 2.979590 3.688332 0.969496 1.525508 0.000000 4.728165 5.966599 3.941299 5.178964 4.361421 3.532404 5.206926 3.050015 6.451571 4.202881 6.591498 6.774393 2.742103 1.756847 6.641823 3.118659 7.101029 6.898665 2.768086 3.405205 4.311127 4.425558 4.513653 3.796250 4.763929 0.000000 4.330553 5.581044 3.405523 4.663167 4.272993 3.559564 5.180510 2.186458 6.098549 3.905910 6.614522 6.696500 3.031386 2.137234 6.788359 3.265642 6.836454 6.687382 1.802993 2.430327 4.236914 4.425898 3.860816 3.037187 4.126916 0.980883 0.000000 4.886304 5.991132 3.984048 5.565800 4.509870 3.804652 5.399711 3.325878 6.947490 5.062368 6.834972 7.129600 3.226746 2.280995 6.914374 3.806930 7.613393 7.502674 3.215005 3.723321 5.164028 5.337875 5.269922 4.509910 5.416239 0.965306 1.546021 0.000000 5.383319 6.242791 6.304641 4.502218 4.948922 4.632838 4.528617 6.475974 3.149876 3.178166 4.241312 3.526446 4.565473 5.351926 4.070111 3.801292 2.755952 1.772767 6.566204 7.414915 2.754511 3.303397 4.304868 5.088539 4.114618 6.824418 6.736684 7.562279 0.000000 5.016686 6.046205 5.766189 4.184092 4.571114 4.091264 4.335130 5.743820 3.242997 2.269358 4.378222 3.772559 3.831484 4.536810 4.221604 2.978281 3.127141 2.216722 5.751019 6.610913 1.775128 2.346585 3.598241 4.311877 3.544643 5.930664 5.847340 6.708167 0.983325 0.000000 6.033007 6.882425 6.906601 4.996084 5.758665 5.451388 5.383829 6.932698 3.623564 3.475452 5.100237 4.309494 5.351452 6.064788 4.983339 4.516517 3.242486 2.296363 6.950525 7.738737 3.191583 3.587811 4.449248 5.321244 4.355564 7.422067 7.265080 8.211124 0.965076 1.547179 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1138,-1.8458,-.3064;-.4322,-3.1129,-.4953;1.5165,-1.8722,-.4374;-.4244,-.9535,-1.2792;-.2088,-1.3844,1.0665;.2274,-.4781,1.3842;-1.2062,-1.3657,1.2907;2.6798,-.5339,-.9957;-2.2518,-.2919,-1.1321;.2195,2.4066,-.5846;-2.7326,-1.3164,1.5407;-3.0161,-.832,.7246;.7614,.7512,1.9076;1.745,.7763,1.8303;-2.9268,-.7211,2.2764;.4327,1.5002,1.3582;-3.1357,-.0424,-.8216;-3.0637,.9136,-.5969;3.1545,.3078,-1.1041;3.8826,.1224,-1.7111;-.1807,2.7328,.26;.1959,3.6082,.4164;.8057,1.5698,-1.9857;1.7014,1.2545,-1.7486;.2683,.7647,-1.9316;3.4812,.8824,1.5839;3.507,.6787,.6247;3.9284,.1418,2.0119;-2.9116,2.601,-.075;-1.9414,2.7179,.0349;-3.158,3.1998,-.7906; 0.4951225 0.4000828 0.3080738 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= 669 RedAO= T EigKep= 4.20D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04764391759 -1013.08704523389 -0.039401316302 -1013.08722094562 -0.000175711729 -1013.08737551332 -0.000154567699 -1013.08738599125 -0.000010477931 -1013.08738691780 -0.000000926553 -1013.08738695333 -0.000000035530 -1013.08738696512 -0.000000011784 -1013.08738696516 -0.000000000044 -1013.08738696526 -0.000000000103 -1013.08738697 10 1.009615927596e+03 -4.557822399913e+03 1.456691338678e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT3041.400S Fri Sep 30 03:39:09 2022 -24.65698 -24.65688 -24.64860 -19.15962 -19.14119 -19.13424 -19.13287 -19.12697 -19.12682 -19.12494 -19.12404 -19.11988 -6.86449 -1.20947 -1.16808 -1.16379 -1.06039 -1.03320 -1.02667 -1.02416 -1.01717 -1.01218 -1.00599 -1.00357 -0.99813 -0.59618 -0.57971 -0.55225 -0.54618 -0.54332 -0.53953 -0.53548 -0.53233 -0.53133 -0.52818 -0.52126 -0.51013 -0.50149 -0.44542 -0.43355 -0.43035 -0.42638 -0.42459 -0.41802 -0.41107 -0.40625 -0.40027 -0.39844 -0.39711 -0.38910 -0.38151 -0.37948 -0.37068 -0.33703 -0.33588 -0.33252 -0.33006 -0.32596 -0.32468 -0.32348 -0.32004 -0.00612 0.01696 0.02378 0.02935 0.05206 0.06212 0.06760 0.07608 0.07959 0.10099 0.10410 0.10965 0.11843 0.12713 0.13204 0.13311 0.13908 0.14627 0.15238 0.15906 0.16080 0.16910 0.17107 0.17454 0.17692 0.18208 0.18723 0.18987 0.19653 0.20743 0.21206 0.21942 0.22168 0.22331 0.22764 0.23340 0.23981 0.24372 0.24487 0.25004 0.25724 0.25993 0.26391 0.26896 0.27247 0.27506 0.27887 0.28504 0.28835 0.29005 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1.23916 1.24696 1.26352 1.27013 1.28085 1.28447 1.29745 1.31004 1.31529 1.32722 1.33309 1.33546 1.33783 1.34592 1.35142 1.35348 1.35912 1.37342 1.37828 1.38288 1.39659 1.40203 1.40617 1.41298 1.43046 1.43332 1.44585 1.44877 1.45739 1.47491 1.48667 1.49337 1.50884 1.51531 1.51976 1.53287 1.54598 1.55412 1.56482 1.56603 1.57690 1.57768 1.59448 1.59624 1.61144 1.62536 1.62904 1.64147 1.64812 1.66078 1.67036 1.68518 1.69005 1.70965 1.71671 1.72729 1.75862 1.76465 1.77347 1.80875 1.81419 1.82584 1.83571 1.84350 1.84766 1.87898 1.88655 1.90760 1.90920 1.95274 1.97083 2.00803 2.02188 2.04051 2.05811 2.09094 2.11622 2.15839 2.19899 2.21051 2.21726 2.22989 2.24164 2.24333 2.25968 2.28319 2.28868 2.31037 2.33535 2.33641 2.35678 2.37453 2.41506 2.52887 2.60076 2.64067 2.65665 2.69341 2.72837 2.73281 2.74469 2.75882 2.76531 2.77446 2.79498 2.79827 2.80694 2.82412 2.84490 2.85362 2.87593 2.88920 2.89580 2.92140 2.95790 2.97528 2.98698 3.08820 3.09838 3.12993 3.13292 3.15982 3.17454 3.18397 3.20095 3.21892 3.23675 3.24820 3.26580 3.27433 3.28271 3.29488 3.30646 3.31679 3.32615 3.33803 3.35339 3.36659 3.36917 3.38660 3.40125 3.41012 3.42570 3.42967 3.43737 3.44566 3.45640 3.47399 3.47926 3.48582 3.48991 3.50379 3.51085 3.52837 3.52948 3.55218 3.56323 3.56917 3.58001 3.59402 3.61205 3.61688 3.63303 3.69261 3.73752 3.76673 3.78811 3.79843 3.85151 3.85928 3.88275 3.90618 3.95171 3.97618 4.01812 4.03489 4.04094 4.04897 4.06715 4.07603 4.10715 4.11410 4.14554 4.15911 4.16229 4.16669 4.20423 4.20959 4.22079 4.22843 4.24838 4.25612 4.29261 4.30355 4.32619 4.33039 4.34343 4.35022 4.37224 4.38864 4.42052 4.42659 4.62539 4.63737 4.64328 4.64803 4.64969 4.65972 4.67238 4.67705 4.69072 4.70396 4.71438 4.72612 4.73689 4.75760 4.76584 4.78215 4.79017 4.79654 4.82160 4.83520 4.84931 4.86415 4.86650 4.87806 4.88607 4.89875 4.92206 4.92989 4.96226 4.96910 5.00196 5.02273 5.02752 5.03674 5.04772 5.04986 5.06009 5.07738 5.09927 5.10963 5.13212 5.14414 5.14889 5.15037 5.18570 5.19283 5.20288 5.21388 5.21979 5.22628 5.25132 5.27178 5.27978 5.28590 5.29028 5.30563 5.31555 5.32527 5.33263 5.34217 5.34531 5.34971 5.37408 5.38309 5.38717 5.39735 5.39992 5.41256 5.42294 5.43211 5.43260 5.44771 5.45404 5.45873 5.46457 5.47788 5.48771 5.50971 5.56002 5.56929 5.58010 5.58198 5.58755 5.59720 5.59893 5.60387 5.61784 5.62553 5.62985 5.65077 5.66053 5.67023 5.69476 5.70909 5.71566 5.72507 5.73281 5.75486 5.77525 5.78320 5.81194 5.81737 5.83377 5.89301 5.90035 5.92441 5.92906 5.96041 5.98856 6.10334 6.40904 6.48692 6.49222 6.52525 6.53545 6.59264 6.63894 6.64438 6.64685 6.66530 6.66867 6.69969 6.73309 6.74964 6.76341 6.79350 6.85691 6.89365 6.91279 6.92834 6.94206 6.94894 6.95443 6.97422 6.99182 6.99530 7.00109 7.00728 7.01245 7.02830 7.03648 7.04733 7.08306 7.08717 7.10354 7.12006 7.15176 7.16301 7.17362 7.22576 7.35005 7.36733 7.39011 7.44238 7.45596 7.65396 8.05146 8.05943 14.36219 14.37464 14.38163 14.38755 14.38826 14.39378 14.39464 14.39723 14.40232 14.41190 14.41374 14.42161 14.43826 14.43867 14.44026 14.44119 14.44917 14.45914 14.46437 14.46752 14.47741 14.48228 14.49503 14.50010 14.50371 14.50860 14.61051 14.66854 14.66967 14.67314 14.68692 14.69212 14.69532 14.69897 14.70601 14.77085 14.94058 15.04343 15.04530 15.04735 15.06814 15.06918 15.06950 15.08051 15.09481 16.00198 19.33727 19.34723 19.36088 19.36618 19.37118 19.39463 19.40930 19.42564 19.44627 19.48412 19.51222 19.56773 19.59674 19.63122 19.64379 50.00973 50.01312 50.02317 50.03371 50.04730 50.05453 50.06160 50.07684 50.13069 66.98123 67.06188 67.07776 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 31 B F F F O H 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 1.316605 -0.470103 -0.460783 -0.493963 -1.251644 0.771575 0.655870 0.375208 0.344653 0.504412 -0.813453 0.499909 -0.969089 0.484783 0.291274 0.488848 -0.828104 0.486001 -0.677113 0.303944 -0.804858 0.296589 -0.769235 0.400431 0.352673 -0.760692 0.456523 0.285967 -0.825185 0.504814 0.304143 -0.00000 6.0811 7.1837 0.5288 9.4268 -73.2196 -88.9249 -83.3583 -12.6510 -8.1244 -5.5299 8.6147 -7.0906 -1.5241 -12.6510 -8.1244 -5.5299 134.9159 120.6687 9.1206 -2.6670 -5.4446 -15.3748 7.4585 -15.9350 -7.9312 5.6651 -2002.8212 -1398.2132 -800.1686 -176.0760 -133.2227 -84.8820 -25.8469 -53.8195 10.1721 -658.8906 -370.6051 -422.1408 -88.3868 61.5870 -55.3498 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-190 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF246 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.087387 RMSD=2.315e-09 Dipole=-2.369251,2.7990702,0.5539832 Quadrupole=4.1449795,-5.8747587,1.7297792,10.6579083,-5.790449,1.5623177 PG=C01 [X(B1F3H18O9)] 0 -0.1224812892 -1.9425900739 0.0326754737 0 0.4392961106 -3.2155079894 -0.0268096074 0 -1.478110457 -2.0027029782 0.4120388967 0 0.5902876568 -1.1595650879 0.987174313 0 -0.051430779 -1.3237411529 -1.3141069371 0 -0.5313037485 -0.3931133198 -1.4416150041 0 0.8887757182 -1.2662327758 -1.7119020383 0 -2.5104995402 -0.7524149927 1.3214343915 0 2.3653417284 -0.4610105298 0.5875834163 0 -0.1440437607 2.2487469432 0.809645389 0 2.3445887687 -1.1682206907 -2.2273752309 0 2.7753385827 -0.775985575 -1.4263971071 0 -1.142378375 0.8804521852 -1.715504766 0 -2.0952429543 0.8832772059 -1.4586597802 0 2.4063088129 -0.4904962482 -2.9131798199 0 -0.7136321358 1.5664346136 -1.1528832237 0 3.1798951455 -0.165909049 0.1524442266 0 3.0753655232 0.8084264295 0.0552676598 0 -2.9513253073 0.0650126702 1.6096975532 0 -3.5583344144 -0.1980443177 2.3134203436 0 0.0983291206 2.6742484715 -0.0505943855 0 -0.2938893348 3.5565813657 -0.0350056877 0 -0.4719995815 1.2501327787 2.1889065665 0 -1.3982384442 0.9517795409 2.0837593023 0 0.0405572041 0.4637307529 1.9464615873 0 -3.7569063422 0.9372875282 -0.890797416 0 -3.6094543336 0.6254206665 0.0274232701 0 -4.2799802012 0.2441543789 -1.3124319774 0 2.8435502238 2.5420182664 -0.2339119681 0 1.8704854245 2.6575357165 -0.1518885231 0 3.2204109801 3.0588336831 0.4887557391