Gaussian 16 GINC-CIBELES2-195 LAMSABHI Optimization acidity/ CONF17 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0797,-2.0532,.3153;-1.696,-.9742,.9877;-1.1611,-3.1997,1.1187;-1.8032,-2.2986,-.8693;.2997,-1.687,.0487;.7908,-2.407,-.3616;.0056,2.0047,1.1866;3.3479,1.6856,-.2114;-1.9248,-.4318,-2.4073;-.1143,.9896,2.6732;.7288,.5099,2.52;3.3564,1.3028,-1.9543;3.2912,2.1834,-2.3373;-.778,.3891,2.3149;2.4321,.9802,-1.936;3.2129,1.904,.7351;2.3811,2.3919,.7371;.0499,2.4825,.3317;.3744,1.8118,-.3032;-1.7397,.4789,-2.6604;-2.0966,1.0072,-1.9131;-2.5492,1.8826,-.4329;-1.6618,2.1919,-.1514;-2.7131,1.1222,.1341;.7718,.5226,-1.5443;-.0556,.5442,-2.0728;.6701,-.2695,-.9785;2.1548,-.3668,1.9154;1.6418,-.8399,1.2426;2.5653,.3886,1.4442; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229271/Gau-9441.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229271/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF17 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 5 5 7 7 8 8 9 10 10 11 12 12 15 16 16 18 18 19 20 20 21 22 22 25 25 28 28 2 3 4 5 6 27 10 18 12 16 20 11 14 28 13 15 25 17 30 19 23 25 21 26 22 23 24 26 27 29 30 1.4129 1.4023 1.4096 1.4519 0.9632 1.7893 1.8041 0.9803 1.7845 0.9807 0.9632 0.9819 0.9641 1.7798 0.9625 0.9791 1.7662 0.9644 1.794 0.9788 1.8022 1.8332 0.9823 1.7849 1.7783 0.981 0.9626 0.982 0.9787 0.9694 0.9804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 11 8 8 13 8 8 17 7 7 19 9 9 21 21 21 23 15 15 15 19 19 26 11 11 29 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 25 25 25 28 28 28 3 4 5 4 5 5 6 27 27 11 14 14 13 15 15 17 30 30 19 23 23 21 26 26 23 24 24 19 26 27 26 27 27 29 30 30 109.0543 108.0028 108.0057 108.0236 111.4998 112.161 111.9688 120.1248 104.0089 95.1274 95.1634 103.2297 101.075 92.7486 104.1804 103.5007 104.0687 96.6129 104.2891 96.4429 91.7456 103.8178 97.4324 94.1708 99.4271 98.3199 103.5347 99.8866 131.8319 115.8241 99.5693 98.9297 103.9704 92.9935 96.8485 105.3108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 10 12 10 12 18 20 18 20 5 16 10 12 10 12 18 20 18 20 5 16 7 8 11 15 19 21 23 26 27 30 7 8 11 15 19 21 23 26 27 30 18 16 28 25 25 22 22 25 25 28 18 16 28 25 25 22 22 25 25 28 1 1 1 16 2 1 1 1 7 7 1 1 1 16 2 1 1 1 7 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.7339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.5634 172.2107 167.7004 176.0703 174.0115 171.0394 168.2055 178.2249 175.3211 180.1057 185.4077 172.1324 178.9523 174.3317 174.8265 182.3834 187.0826 185.7877 185.6329 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 2 2 3 3 4 4 1 1 1 6 6 6 11 11 14 14 7 7 14 14 13 13 15 15 8 8 8 13 13 13 8 8 17 17 7 7 19 19 7 7 7 23 23 23 9 9 26 26 9 9 9 21 21 21 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 5 5 5 5 5 5 25 25 25 25 25 25 18 18 18 18 28 28 28 28 16 16 16 16 25 25 25 25 25 25 28 28 28 28 22 22 22 22 25 25 25 25 25 25 22 22 22 22 25 25 25 25 25 25 6 27 6 27 6 27 15 19 26 15 19 26 19 23 19 23 29 30 29 30 17 30 17 30 19 26 27 19 26 27 11 29 11 29 21 24 21 24 15 26 27 15 26 27 23 24 23 24 15 19 27 15 19 27 176.4351 -61.1627 56.6347 179.0369 -64.6647 57.7374 -178.2217 75.6857 -25.6271 -52.38 -158.4727 100.2145 41.1021 133.8536 -62.4923 30.2591 -74.8034 30.5562 20.3865 125.7461 55.5139 154.4545 -48.9711 49.9696 35.7627 145.943 -66.9732 -64.3499 45.8304 -167.0858 -123.9007 -29.8812 -18.2966 75.723 -119.5336 -20.0857 -15.2696 84.1783 -109.0748 115.2703 9.8411 154.9751 19.3202 -86.109 112.4096 7.7121 14.8964 -89.8011 131.5152 -116.1938 -16.4987 -124.5433 -12.2523 87.4427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 401 A 388 A 604 401 1055.1904757288 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.35D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 30 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00242 0.00295 0.00323 0.00359 0.00390 0.00455 0.00644 0.00731 0.00813 0.00865 0.00993 0.01138 0.01530 0.01565 0.01996 0.02221 0.02422 0.02871 0.03245 0.03414 0.03725 0.04163 0.04469 0.04624 0.04957 0.05231 0.05314 0.05536 0.05773 0.05910 0.06037 0.06071 0.06354 0.06424 0.06569 0.06622 0.06678 0.06879 0.06986 0.07156 0.07306 0.07673 0.07909 0.08313 0.08481 0.08755 0.08904 0.09379 0.09839 0.10103 0.11271 0.11513 0.12176 0.12894 0.14159 0.16165 0.20593 0.22322 0.25027 0.27059 0.32070 0.40663 0.43158 0.43878 0.46516 0.47701 0.48533 0.49509 0.50202 0.50748 0.50906 0.51240 0.51704 0.51979 0.53315 0.54809 0.54822 0.54944 0.54961 0.55567 0.56958 0.72542 2.45523 -2.10890233e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.71001 2.66894 2.70508 2.72886 1.82389 3.36973 3.50257 1.85320 3.46876 1.85350 1.83510 1.85614 1.83240 3.45525 1.82377 1.85824 3.33362 1.83867 3.48578 1.85768 3.71704 3.40823 1.85206 3.52313 3.52251 1.84457 1.83352 1.85140 1.85728 1.84622 1.85328 1.89424 1.87563 1.88871 1.88205 1.96621 1.95417 1.94421 1.96407 1.87234 1.62970 1.66895 1.79720 1.92654 1.59290 1.83443 1.81107 1.79834 1.65715 1.82589 1.53712 1.46874 1.80061 1.60125 1.58616 1.77749 1.59350 1.80057 1.75588 2.27226 1.97553 1.81548 1.75400 1.81466 1.58717 1.68698 1.84531 3.03778 2.97291 2.95340 2.92136 3.12651 2.89559 2.83240 2.85825 3.10706 3.02744 3.17172 3.19893 2.97874 3.19418 3.13330 3.06824 3.12675 3.27072 3.23389 3.24353 3.08077 -1.09888 0.98645 3.08998 -1.13844 0.96509 -3.05593 1.36137 -0.49538 -0.91776 -2.78365 1.64279 0.90883 2.36577 -0.89211 0.56484 -1.38060 0.46090 0.28294 2.12444 1.17023 2.85487 -0.66888 1.01576 0.53157 2.59150 -1.28745 -1.37530 0.68464 3.08887 -2.25480 -0.65944 -0.42006 1.17531 -2.19417 -0.59524 -0.34720 1.25174 -2.01020 1.89225 0.01948 2.76594 0.38520 -1.48757 1.97287 0.17843 0.38007 -1.41438 2.21284 -1.96386 -0.19340 -2.26737 -0.16088 1.60958 0.00000 -0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00004 -0.00004 -0.00002 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00014 0.00010 -0.00023 -0.00016 0.00002 -0.00050 -0.00004 -0.00002 0.00105 -0.00009 -0.00002 -0.00002 -0.00002 0.00007 -0.00002 -0.00008 0.00069 0.00003 0.00027 -0.00006 0.00187 0.00035 -0.00002 0.00022 0.00001 -0.00010 -0.00002 -0.00004 -0.00001 -0.00007 -0.00004 -0.00015 -0.00005 0.00005 0.00005 -0.00003 0.00011 -0.00014 -0.00038 -0.00010 -0.00027 0.00008 0.00002 -0.00005 -0.00056 -0.00002 0.00007 0.00003 -0.00057 -0.00002 -0.00051 -0.00079 0.00002 -0.00044 0.00006 0.00058 0.00001 0.00005 0.00051 -0.00010 -0.00022 -0.00016 0.00003 0.00002 -0.00042 0.00035 -0.00005 -0.00030 0.00014 0.00058 0.00024 0.00054 -0.00045 -0.00073 0.00026 -0.00003 0.00026 0.00053 0.00005 0.00004 -0.00005 0.00068 -0.00031 0.00010 -0.00029 -0.00039 -0.00060 0.00052 0.00002 0.00068 0.00019 0.00055 0.00006 0.00088 0.00043 0.00053 0.00045 0.00000 0.00011 0.00121 0.00036 0.00122 0.00038 -0.00057 -0.00064 -0.00051 -0.00059 0.00049 -0.00007 0.00072 0.00016 -0.00041 -0.00013 -0.00066 -0.00022 0.00006 -0.00046 0.00046 0.00023 0.00037 0.00014 -0.00030 -0.00033 -0.00006 -0.00009 -0.00083 -0.00091 -0.00098 -0.00023 -0.00031 -0.00038 -0.00000 -0.00003 0.00046 0.00043 -0.00058 0.00015 0.00021 -0.00054 0.00018 0.00024 -0.00002 -0.00007 0.00012 -0.00000 -0.00002 0.00009 -0.00001 0.00000 0.00004 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00006 0.00002 -0.00004 0.00003 -0.00007 -0.00018 0.00000 0.00002 -0.00015 0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00007 -0.00002 -0.00005 -0.00003 0.00003 -0.00000 0.00020 -0.00004 -0.00019 0.00008 -0.00007 -0.00000 -0.00036 -0.00003 -0.00003 -0.00001 0.00013 -0.00002 0.00005 0.00005 0.00010 0.00005 0.00011 0.00006 -0.00008 0.00007 0.00001 0.00003 0.00006 0.00007 -0.00014 -0.00013 0.00003 0.00018 -0.00002 -0.00004 0.00009 0.00006 -0.00076 -0.00008 0.00001 0.00019 0.00011 0.00002 0.00000 -0.00052 0.00009 -0.00011 0.00023 -0.00013 -0.00007 -0.00009 0.00002 -0.00011 -0.00005 0.00007 -0.00015 -0.00028 -0.00022 -0.00035 -0.00020 -0.00033 0.00003 0.00006 0.00022 0.00014 0.00017 0.00033 0.00037 0.00050 0.00037 0.00049 0.00016 0.00011 0.00014 0.00009 0.00012 0.00014 0.00018 0.00020 0.00004 -0.00016 0.00017 0.00045 0.00025 0.00058 -0.00013 -0.00006 -0.00017 -0.00010 -0.00002 0.00007 0.00000 0.00009 0.00009 0.00009 0.00014 0.00003 0.00003 0.00008 0.00005 0.00001 -0.00004 -0.00008 -0.00015 -0.00020 -0.00034 -0.00011 -0.00017 -0.00031 0.00011 0.00003 -0.00011 -0.00016 0.00001 -0.00041 -0.00005 -0.00002 0.00109 -0.00009 -0.00004 -0.00003 -0.00002 0.00006 -0.00002 -0.00007 0.00063 0.00004 0.00024 -0.00003 0.00180 0.00017 -0.00002 0.00024 -0.00014 -0.00008 -0.00002 -0.00004 0.00001 -0.00007 -0.00004 -0.00008 -0.00006 0.00000 0.00002 0.00000 0.00011 0.00006 -0.00042 -0.00029 -0.00019 0.00002 0.00002 -0.00041 -0.00059 -0.00005 0.00007 0.00017 -0.00058 0.00003 -0.00046 -0.00069 0.00007 -0.00033 0.00012 0.00050 0.00009 0.00006 0.00054 -0.00004 -0.00015 -0.00030 -0.00010 0.00004 -0.00024 0.00033 -0.00009 -0.00021 0.00020 -0.00019 0.00016 0.00055 -0.00026 -0.00062 0.00028 -0.00003 -0.00026 0.00062 -0.00006 0.00027 -0.00019 0.00061 -0.00040 0.00012 -0.00040 -0.00045 -0.00052 0.00037 -0.00026 0.00046 -0.00017 0.00035 -0.00027 0.00091 0.00049 0.00076 0.00059 0.00017 0.00044 0.00158 0.00086 0.00159 0.00087 -0.00040 -0.00053 -0.00038 -0.00051 0.00061 0.00007 0.00089 0.00036 -0.00038 -0.00029 -0.00049 0.00023 0.00031 0.00011 0.00034 0.00017 0.00021 0.00004 -0.00031 -0.00026 -0.00006 -0.00001 -0.00074 -0.00082 -0.00084 -0.00020 -0.00028 -0.00030 0.00005 -0.00001 0.00041 0.00035 -0.00072 -0.00005 -0.00013 -0.00065 0.00002 -0.00006 2.71013 2.66897 2.70497 2.72871 1.82390 3.36931 3.50252 1.85317 3.46984 1.85341 1.83505 1.85611 1.83238 3.45531 1.82375 1.85817 3.33424 1.83871 3.48601 1.85765 3.71884 3.40840 1.85204 3.52337 3.52237 1.84449 1.83350 1.85136 1.85728 1.84615 1.85324 1.89417 1.87556 1.88871 1.88207 1.96621 1.95428 1.94427 1.96365 1.87205 1.62951 1.66896 1.79722 1.92613 1.59231 1.83438 1.81113 1.79851 1.65657 1.82592 1.53666 1.46805 1.80068 1.60092 1.58628 1.77799 1.59359 1.80063 1.75642 2.27222 1.97538 1.81518 1.75390 1.81471 1.58694 1.68731 1.84521 3.03757 2.97312 2.95322 2.92153 3.12705 2.89533 2.83177 2.85853 3.10703 3.02718 3.17233 3.19887 2.97900 3.19399 3.13391 3.06784 3.12686 3.27032 3.23344 3.24301 3.08114 -1.09914 0.98692 3.08982 -1.13809 0.96481 -3.05502 1.36185 -0.49462 -0.91717 -2.78348 1.64323 0.91040 2.36663 -0.89052 0.56571 -1.38100 0.46037 0.28256 2.12393 1.17084 2.85494 -0.66798 1.01611 0.53119 2.59121 -1.28794 -1.37507 0.68495 3.08898 -2.25447 -0.65927 -0.41985 1.17535 -2.19448 -0.59550 -0.34725 1.25173 -2.01094 1.89143 0.01864 2.76574 0.38492 -1.48787 1.97292 0.17841 0.38048 -1.41403 2.21211 -1.96391 -0.19353 -2.26802 -0.16086 1.60952 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000010 0.001625 0.000579 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.892405e-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 1 1 1 1 5 5 7 7 8 8 9 10 10 11 12 12 15 16 16 18 18 19 20 20 21 22 22 25 25 28 28 2 3 4 5 6 27 10 18 12 16 20 11 14 28 13 15 25 17 30 19 23 25 21 26 22 23 24 26 27 29 30 1.4341 1.4123 1.4315 1.4441 0.9652 1.7832 1.8535 0.9807 1.8356 0.9808 0.9711 0.9822 0.9697 1.8284 0.9651 0.9833 1.7641 0.973 1.8446 0.983 1.967 1.8036 0.9801 1.8644 1.864 0.9761 0.9703 0.9797 0.9828 0.977 0.9807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 11 8 8 13 8 8 17 7 7 19 9 9 21 21 21 23 15 15 15 19 19 26 11 11 29 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 25 25 25 28 28 28 3 4 5 4 5 5 6 27 27 11 14 14 13 15 15 17 30 30 19 23 23 21 26 26 23 24 24 19 26 27 26 27 27 29 30 30 108.5322 107.4655 108.2149 107.8333 112.6554 111.9658 111.3953 112.5329 107.277 93.3749 95.6237 102.9721 110.3825 91.2664 105.1053 103.7664 103.0374 94.9478 104.6155 88.0707 84.1528 103.1676 91.7449 90.8802 101.8425 91.301 103.1649 100.6046 130.1911 113.1895 104.0194 100.497 103.9726 90.9384 96.6571 105.7282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 10 12 10 12 18 20 18 20 5 16 10 12 10 12 18 20 18 20 5 7 8 11 15 19 21 23 26 27 30 7 8 11 15 19 21 23 26 27 18 16 28 25 25 22 22 25 25 28 18 16 28 25 25 22 22 25 25 1 1 1 16 2 1 1 1 7 7 1 1 1 16 2 1 1 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.0522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.3353 169.2174 167.3817 179.1356 165.9052 162.2844 163.7655 178.0215 173.4597 181.726 183.2854 170.669 183.0131 179.5247 175.7971 179.1494 187.3984 185.2883 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 2 2 3 3 4 4 1 1 1 6 6 6 11 11 14 14 7 7 14 14 13 13 15 15 8 8 8 13 13 13 8 8 17 17 7 7 19 19 7 7 7 23 23 23 9 9 26 26 9 9 9 21 21 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 5 5 5 5 5 5 25 25 25 25 25 25 18 18 18 18 28 28 28 28 16 16 16 16 25 25 25 25 25 25 28 28 28 28 22 22 22 22 25 25 25 25 25 25 22 22 22 22 25 25 25 25 25 6 27 6 27 6 27 15 19 26 15 19 26 19 23 19 23 29 30 29 30 17 30 17 30 19 26 27 19 26 27 11 29 11 29 21 24 21 24 15 26 27 15 26 27 23 24 23 24 15 19 27 15 19 176.5154 -62.9613 56.5197 177.0431 -65.228 55.2954 -175.092 78.0005 -28.3832 -52.584 -159.4915 94.1248 52.0719 135.5488 -51.1142 32.3627 -79.1025 26.4077 16.2111 121.7213 67.0494 163.5719 -38.3238 58.1986 30.4565 148.4822 -73.7655 -78.7989 39.2269 176.9791 -129.1908 -37.783 -24.0676 67.3402 -125.7167 -34.1047 -19.8928 71.7192 -115.1759 108.4178 1.1159 158.4768 22.0705 -85.2314 113.0373 10.2231 21.7762 -81.0379 126.7863 -112.5208 -11.0808 -129.9107 -9.2178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0332154653 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0798,-2.0532,.3153;-1.696,-.9742,.9877;-1.1611,-3.1997,1.1187;-1.8032,-2.2986,-.8693;.2997,-1.6871,.0487;.7908,-2.407,-.3616;.0056,2.0047,1.1866;3.3479,1.6856,-.2113;-1.9248,-.4318,-2.4073;-.1143,.9896,2.6731;.7288,.5099,2.52;3.3564,1.3028,-1.9543;3.2912,2.1834,-2.3373;-.778,.3891,2.3149;2.4321,.9802,-1.936;3.2129,1.904,.7351;2.3811,2.3919,.7371;.0499,2.4825,.3317;.3744,1.8119,-.3032;-1.7397,.4789,-2.6604;-2.0966,1.0072,-1.9131;-2.5492,1.8826,-.4329;-1.6618,2.1919,-.1514;-2.7131,1.1222,.1341;.7718,.5226,-1.5443;-.0556,.5442,-2.0728;.6701,-.2695,-.9784;2.1548,-.3668,1.9154;1.6418,-.84,1.2426;2.5653,.3886,1.4442; 0.000000 1.412873 0.000000 1.402268 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4.793649 0.979148 1.531945 5.359504 0.000000 5.853431 5.695991 6.732448 6.737758 4.674766 5.064926 3.240531 0.980652 6.459599 3.957556 3.361619 2.759517 3.086092 4.551687 2.932220 0.000000 5.649299 5.292949 6.630084 6.487681 4.630764 5.173513 2.448457 1.527510 6.033345 3.455638 3.074230 3.062871 3.213102 4.059585 3.023439 0.964384 0.000000 4.674297 3.927668 5.862799 5.266449 4.186554 4.993582 0.980307 3.436096 4.460362 2.781714 3.023328 4.189287 4.209417 3.000077 3.615804 3.240654 2.367871 0.000000 4.175644 3.703303 5.430908 4.685980 3.517351 4.239716 1.546857 2.977671 3.840229 3.126278 3.129123 3.446406 3.575439 3.194765 2.755344 3.023898 2.333597 0.978826 0.000000 3.962576 3.927020 5.305490 3.305552 4.023633 4.473942 4.491470 5.773897 0.963187 5.599031 5.738532 5.210327 5.321664 5.068130 4.263786 6.171581 5.673036 4.021133 3.435428 0.000000 3.919916 3.535596 5.269186 3.479052 4.104821 4.732904 3.875868 5.744499 1.531182 4.996337 5.280374 5.461164 5.531049 4.471715 4.528840 6.000680 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0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0563,-.6785,-.6917;-1.8598,-.6332,.7281;-2.95,-1.7313,-.9878;-2.6822,.5495,-1.0782;-.7677,-.8493,-1.3206;-.8523,-.9401,-2.2777;1.2075,-.2225,1.9778;3.6282,-.1048,-.6148;-1.9061,2.2542,-.6081;.3486,-1.8608,2.0954;.7626,-2.2024,1.2728;3.3499,1.1599,-1.9157;3.8493,1.9615,-1.7175;-.5128,-1.5387,1.788;2.4416,1.3348,-1.582;3.608,-.7573,.1173;3.1379,-.291,.8302;1.6122,.6573,1.8235;1.3608,.8878,.9015;-1.3485,2.9436,-.212;-1.266,2.6552,.721;-1.075,1.6751,2.2951;-.1224,1.4622,2.2841;-1.4805,.895,1.8846;.8697,1.3101,-.7817;.2088,2.0237,-.6642;.3296,.5223,-1.0136;1.4086,-2.4345,-.4218;.6923,-1.8802,-.7881;2.1839,-1.8408,-.3303; 0.5473746 0.3601805 0.3296337 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.31D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 9.22962721e-01 1.31470989e+00 -1.17076251e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.007762454 0.004102134 -0.001426738 -0.002923229 0.008873412 0.004943370 -0.001004566 -0.009329365 0.006892636 -0.004546248 -0.000554498 -0.010189889 0.004016045 0.003012347 0.000583803 -0.000281802 -0.001713347 -0.000299455 0.000253776 0.000077502 0.001756419 0.001020653 -0.000490223 -0.002032235 -0.000685061 -0.004662203 0.001010892 -0.000057090 0.002891769 0.001646262 0.001924744 -0.001091805 0.000259070 0.002823232 -0.001211758 0.000282087 0.000820993 0.002741789 -0.002060608 -0.003913953 -0.003453656 -0.001896193 -0.003759604 -0.001442325 0.000381532 0.002102258 -0.000853267 0.002258536 -0.003758071 0.002236551 0.000484858 0.000238921 0.002350333 -0.000182301 0.001202788 -0.001203338 -0.002083976 0.000159275 0.001403466 -0.002873235 -0.000793276 0.001432919 0.001225720 -0.002074322 0.002147972 -0.002173472 0.002601827 0.001090463 0.000853285 -0.000963514 -0.003928788 0.002762477 0.001826016 0.002507317 -0.000766601 -0.000041950 0.000074096 -0.000559774 -0.001025275 -0.003007244 0.002308482 0.001252842 -0.000402215 0.002738524 -0.003829825 -0.003095742 -0.003304314 0.001651962 0.001497702 -0.000539162 0.010189889 0.002935756 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59682394618 -1012.59682530676 -0.000001360580 -1012.59682531247 -0.000000005713 -1012.59682532031 -0.000000007837 -1012.59682532107 -0.000000000763 -1012.59682532112 -0.000000000048 -1012.59682532 6 1.009320068686e+03 -4.556494503199e+03 1.464143390952e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT26558.500S Tue Aug 1 18:47:45 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.041038 -0.492993 -0.464763 -0.483010 -0.867574 0.320520 0.413225 0.413698 0.310211 -0.711940 0.386102 -0.711941 0.306488 0.306398 0.396058 -0.736776 0.312465 -0.830710 0.422938 -0.716129 0.401220 -0.696285 0.391331 0.307776 -0.895006 0.434264 0.441612 -0.833584 0.397761 0.437607 -1.00000 -24.64835 -24.64005 -24.63580 -19.12170 -19.12110 -19.12016 -19.11905 -19.11770 -19.11650 -19.11554 -19.11272 -19.11145 -6.85346 -1.19558 -1.15465 -1.14780 -1.02351 -1.01501 -1.01239 -1.01051 -1.00401 -1.00220 -0.99974 -0.99174 -0.98711 -0.57625 -0.53736 -0.53435 -0.52894 -0.52717 -0.52547 -0.52222 -0.52115 -0.51740 -0.51412 -0.49663 -0.49243 -0.43469 -0.42492 -0.42315 -0.41322 -0.40853 -0.40775 -0.40537 -0.40446 -0.39740 -0.39199 -0.38569 -0.38091 -0.37769 -0.36683 -0.35344 -0.32541 -0.32118 -0.31960 -0.31843 -0.31787 -0.31647 -0.31504 -0.31200 -0.31066 -0.00278 0.02552 0.02841 0.03221 0.05388 0.07147 0.07648 0.09027 0.09191 0.10939 0.11410 0.12394 0.13143 0.13217 0.13747 0.14016 0.14718 0.15794 0.16160 0.16958 0.17249 0.17790 0.18409 0.18962 0.19506 0.19892 0.20699 0.21126 0.21584 0.21858 0.22438 0.22923 0.23263 0.24121 0.24419 0.24527 0.24781 0.25627 0.25959 0.26350 0.26499 0.26673 0.27221 0.27549 0.28233 0.28345 0.28675 0.28974 0.29572 0.29952 0.30997 0.31441 0.32074 0.33483 0.33903 0.35383 0.36536 0.38005 0.39903 0.41006 0.41371 0.42954 0.43088 0.43901 0.45608 0.47480 0.48588 0.49362 0.49907 0.50978 0.51365 0.53290 0.53505 0.54524 0.54877 0.55534 0.56711 0.57630 0.58159 0.58529 0.59808 0.60047 0.60693 0.62393 0.64767 0.64971 0.66062 0.67854 0.68168 0.68609 0.69943 0.71766 0.73343 0.77846 0.93541 0.93845 0.95957 0.97155 0.98193 0.98432 1.00040 1.00459 1.01107 1.02138 1.02945 1.03723 1.05111 1.05270 1.05826 1.06873 1.07476 1.08495 1.09700 1.10575 1.10882 1.12055 1.12505 1.13661 1.14357 1.16774 1.17577 1.20941 1.21730 1.24082 1.24197 1.26584 1.27711 1.29183 1.29940 1.31741 1.32247 1.33183 1.34609 1.35043 1.35288 1.35873 1.36772 1.37161 1.38342 1.38970 1.40474 1.40557 1.42009 1.42257 1.43403 1.43631 1.44325 1.45190 1.45659 1.46149 1.46812 1.49286 1.49993 1.50579 1.51932 1.52193 1.54257 1.55157 1.56774 1.58744 1.60438 1.61713 1.62945 1.63975 1.66619 1.66866 1.69139 1.69829 1.72071 1.73528 1.74866 1.76380 1.76494 1.77652 1.78767 1.79652 1.81647 1.86234 1.97938 2.03061 2.04223 2.07839 2.12643 2.15006 2.19080 2.21075 2.21908 2.24508 2.26642 2.28195 2.29384 2.31022 2.31460 2.34273 2.36293 2.37753 2.39111 2.40733 2.44483 2.45433 2.49790 2.58714 2.63541 2.66662 2.68267 2.70335 2.70651 2.72260 2.73011 2.74577 2.74758 2.76360 2.78791 2.79414 2.80133 2.82106 2.85406 2.89532 3.07747 3.08249 3.10036 3.10258 3.10893 3.11680 3.13131 3.13874 3.14162 3.14763 3.15039 3.15775 3.16151 3.16941 3.17458 3.18563 3.20035 3.21399 3.24190 3.31505 3.33159 3.34325 3.34974 3.36201 3.36959 3.38361 3.42361 3.52920 3.66692 3.69669 3.71579 3.73212 3.74850 3.78568 3.78994 3.80485 3.81009 3.81246 3.83686 3.84644 3.85705 3.86964 3.88639 3.89094 3.90871 3.92211 3.92898 3.94213 3.94648 3.95943 3.96279 3.97089 3.97864 4.00022 4.10013 4.21349 4.23928 4.37255 4.65035 4.66734 5.01581 5.02653 5.04522 5.04815 5.05806 5.07262 5.11961 5.13355 5.15113 5.31387 5.35926 5.36924 5.38987 5.41951 5.44477 5.45275 5.49355 5.55589 5.57850 5.65175 5.68341 5.68920 5.70128 5.73061 5.74042 5.79665 5.83657 6.31791 6.34751 6.35526 6.41255 6.43024 6.46397 6.50836 6.62234 6.66693 14.55744 49.87858 49.90367 49.91183 49.92373 49.93384 49.94848 49.95360 49.96178 49.98971 66.83390 66.85356 66.85609 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.074219 -0.523396 -0.450723 -0.498997 -0.836560 0.335278 0.412059 0.398027 0.322368 -0.707755 0.369401 -0.735977 0.316020 0.307954 0.401417 -0.739787 0.324332 -0.822208 0.430409 -0.710227 0.370992 -0.687317 0.349590 0.322441 -0.860911 0.411430 0.426392 -0.832651 0.417272 0.416907 -1.00000 6.91715203e-01 1.47459585e+00 -1.50489282e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7582 3.7480 -3.8251 5.6365 -125.4890 -117.8251 -103.6050 14.8648 -2.2037 -1.9302 -9.8493 -2.1854 12.0347 14.8648 -2.2037 -1.9302 -10.8504 11.0418 -56.7365 28.3904 61.7338 13.6840 -22.8908 -9.3091 -16.7325 1.0607 -2667.3126 -1606.4233 -1128.0153 164.4100 -74.2718 188.7650 -16.2371 76.2112 16.2066 -641.3320 -637.5657 -450.4270 -64.6239 -24.5571 23.5417 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.5968253 5.434E-9 1.661E-5 -7.0477434,4.6942234,2.35352,-4.5042561,-11.5239565,-1.824534 C01 [X(B1F3H17O9)] 0.8786246 -0.0095586 -2.0360581 0.000031581 -0.000008984 0.000048337 0.000012173 -0.000001620 -0.000004148 0.000022106 0.000007879 -0.000021922 -0.000009207 -0.000007235 -0.000029075 -0.000021715 -0.000029632 0.000015061 0.000035173 0.000028335 -0.000006667 -0.000020001 0.000004723 -0.000006406 -0.000008928 0.000042126 0.000007788 0.000009879 0.000002553 -0.000016585 0.000000780 -0.000018004 -0.000007742 -0.000002620 0.000014477 0.000013983 -0.000002337 -0.000022450 -0.000028816 -0.000009629 0.000034488 0.000023751 0.000005262 0.000001290 -0.000005073 0.000012491 0.000008787 0.000002653 0.000008052 0.000004276 -0.000015973 -0.000024048 -0.000001814 0.000006921 0.000017073 0.000004566 0.000023158 -0.000016116 -0.000016632 -0.000022929 -0.000006360 -0.000024092 0.000030618 -0.000006179 -0.000011409 -0.000016297 0.000001256 -0.000029531 0.000004339 -0.000026044 -0.000014532 -0.000005837 -0.000008402 -0.000002256 -0.000002284 -0.000005117 0.000009234 -0.000013723 0.000009127 0.000009979 0.000014460 0.000001020 -0.000014434 0.000004417 -0.000011277 0.000006676 0.000000563 0.000018104 0.000010055 0.000002279 -0.000006097 0.000013179 0.000005147 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0602,-1.9099,.2255;-1.6399,-.7971,.9199;-1.3104,-3.0835,.9703;-1.7384,-2.034,-1.029;.3498,-1.65,.0538;.7974,-2.3969,-.3625;.0683,2.0534,1.2279;3.3042,1.7535,-.1981;-1.8689,-.5379,-2.2432;-.1879,.9406,2.6878;.6684,.4772,2.5582;3.3612,1.2215,-1.954;3.4198,1.989,-2.5361;-.8221,.3528,2.2491;2.4067,.9856,-1.9362;3.1119,1.9728,.7383;2.2287,2.3796,.7042;.2067,2.5549,.3965;.4049,1.8674,-.2777;-1.8304,.3534,-2.6267;-2.1527,.9241,-1.8979;-2.5053,1.7113,-.2455;-1.6684,2.1796,-.064;-2.3866,.8624,.2091;.7403,.5941,-1.5101;-.0677,.5812,-2.0641;.662,-.2149,-.9575;2.1232,-.4032,1.8862;1.5656,-.8485,1.2189;2.5212,.3675,1.4287; Gaussian 16 GINC-CIBELES2-195 LAMSABHI Optimization acidity/ CONF17 water EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0602,-1.9099,.2255;-1.6399,-.7971,.9199;-1.3104,-3.0835,.9703;-1.7384,-2.034,-1.029;.3498,-1.65,.0538;.7974,-2.3969,-.3625;.0683,2.0534,1.2279;3.3042,1.7535,-.1981;-1.8689,-.5379,-2.2432;-.1879,.9406,2.6878;.6684,.4772,2.5582;3.3612,1.2215,-1.954;3.4198,1.989,-2.5361;-.8221,.3528,2.2491;2.4067,.9856,-1.9362;3.1119,1.9728,.7383;2.2287,2.3796,.7042;.2067,2.5549,.3965;.4049,1.8674,-.2777;-1.8304,.3534,-2.6267;-2.1527,.9241,-1.8979;-2.5053,1.7113,-.2455;-1.6684,2.1796,-.064;-2.3866,.8624,.2091;.7403,.5941,-1.5101;-.0677,.5812,-2.0641;.662,-.2149,-.9575;2.1232,-.4032,1.8862;1.5656,-.8485,1.2189;2.5212,.3675,1.4287; Optimization acidity/ CONF17 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/water/CONF17/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 1 1 1 1 5 5 7 7 8 8 9 10 10 11 12 12 15 16 16 18 18 19 20 20 21 22 22 25 25 28 28 2 3 4 5 6 27 10 18 12 16 20 11 14 28 13 15 25 17 30 19 23 25 21 26 22 23 24 26 27 29 30 1.4341 1.4123 1.4315 1.4441 0.9652 1.7832 1.8535 0.9807 1.8356 0.9808 0.9711 0.9822 0.9697 1.8284 0.9651 0.9833 1.7641 0.973 1.8446 0.983 1.967 1.8036 0.9801 1.8644 1.864 0.9761 0.9703 0.9797 0.9828 0.977 0.9807 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 11 8 8 13 8 8 17 7 7 19 9 9 21 21 21 23 15 15 15 19 19 26 11 11 29 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 25 25 25 28 28 28 3 4 5 4 5 5 6 27 27 11 14 14 13 15 15 17 30 30 19 23 23 21 26 26 23 24 24 19 26 27 26 27 27 29 30 30 108.5322 107.4655 108.2149 107.8333 112.6554 111.9658 111.3953 112.5329 107.277 93.3749 95.6237 102.9721 110.3825 91.2664 105.1053 103.7664 103.0374 94.9478 104.6155 88.0707 84.1528 103.1676 91.7449 90.8802 101.8425 91.301 103.1649 100.6046 130.1911 113.1895 104.0194 100.497 103.9726 90.9384 96.6571 105.7282 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 10 12 10 12 18 20 18 20 5 16 10 12 10 12 18 20 18 20 5 16 7 8 11 15 19 21 23 26 27 30 7 8 11 15 19 21 23 26 27 30 18 16 28 25 25 22 22 25 25 28 18 16 28 25 25 22 22 25 25 28 1 1 1 16 2 1 1 1 7 7 1 1 1 16 2 1 1 1 7 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.0522 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.3353 169.2174 167.3817 179.1356 165.9052 162.2844 163.7655 178.0215 173.4597 181.726 183.2854 170.669 183.0131 179.5247 175.7971 179.1494 187.3984 185.2883 185.8407 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 2 2 3 3 4 4 1 1 1 6 6 6 11 11 14 14 7 7 14 14 13 13 15 15 8 8 8 13 13 13 8 8 17 17 7 7 19 19 7 7 7 23 23 23 9 9 26 26 9 9 9 21 21 21 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 5 5 5 5 5 5 25 25 25 25 25 25 18 18 18 18 28 28 28 28 16 16 16 16 25 25 25 25 25 25 28 28 28 28 22 22 22 22 25 25 25 25 25 25 22 22 22 22 25 25 25 25 25 25 6 27 6 27 6 27 15 19 26 15 19 26 19 23 19 23 29 30 29 30 17 30 17 30 19 26 27 19 26 27 11 29 11 29 21 24 21 24 15 26 27 15 26 27 23 24 23 24 15 19 27 15 19 27 176.5154 -62.9613 56.5197 177.0431 -65.228 55.2954 -175.092 78.0005 -28.3832 -52.584 -159.4915 94.1248 52.0719 135.5488 -51.1142 32.3627 -79.1025 26.4077 16.2111 121.7213 67.0494 163.5719 -38.3238 58.1986 30.4565 148.4822 -73.7655 -78.7989 39.2269 176.9791 -129.1908 -37.783 -24.0676 67.3402 -125.7167 -34.1047 -19.8928 71.7192 -115.1759 108.4178 1.1159 158.4768 22.0705 -85.2314 113.0373 10.2231 21.7762 -81.0379 126.7863 -112.5208 -11.0808 -129.9107 -9.2178 92.2222 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00081 0.00104 0.00136 0.00192 0.00218 0.00262 0.00318 0.00346 0.00387 0.00429 0.00506 0.00590 0.00645 0.00684 0.00722 0.00774 0.00783 0.00823 0.00866 0.00913 0.00971 0.01098 0.01114 0.01187 0.01290 0.01358 0.01469 0.01481 0.01491 0.01582 0.01637 0.01724 0.01756 0.01821 0.01869 0.02051 0.02100 0.02243 0.02409 0.02693 0.02736 0.02940 0.03615 0.04096 0.04567 0.04966 0.05613 0.06259 0.06472 0.06831 0.07077 0.07239 0.08024 0.08918 0.09188 0.09885 0.11490 0.15867 0.16330 0.18655 0.20373 0.25842 0.26561 0.35166 0.38342 0.41414 0.43787 0.43957 0.44937 0.45741 0.45774 0.46254 0.46768 0.47151 0.47371 0.47554 0.48233 0.49609 0.49964 0.50447 0.52554 0.52669 0.77513 0.98089 Angle between quadratic step and forces= 69.61 degrees. 1 2 3 0.00183041 0.00000717 0.00000000 0.00000802 0.00000210 0.00000210 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 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 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 2.71001 2.66894 2.70508 2.72886 1.82389 3.36973 3.50257 1.85320 3.46876 1.85350 1.83510 1.85614 1.83240 3.45525 1.82377 1.85824 3.33362 1.83867 3.48578 1.85768 3.71704 3.40823 1.85206 3.52313 3.52251 1.84457 1.83352 1.85140 1.85728 1.84622 1.85328 1.89424 1.87563 1.88871 1.88205 1.96621 1.95417 1.94421 1.96407 1.87234 1.62970 1.66895 1.79720 1.92654 1.59290 1.83443 1.81107 1.79834 1.65715 1.82589 1.53712 1.46874 1.80061 1.60125 1.58616 1.77749 1.59350 1.80057 1.75588 2.27226 1.97553 1.81548 1.75400 1.81466 1.58717 1.68698 1.84531 3.03778 2.97291 2.95340 2.92136 3.12651 2.89559 2.83240 2.85825 3.10706 3.02744 3.17172 3.19893 2.97874 3.19418 3.13330 3.06824 3.12675 3.27072 3.23389 3.24353 3.08077 -1.09888 0.98645 3.08998 -1.13844 0.96509 -3.05593 1.36137 -0.49538 -0.91776 -2.78365 1.64279 0.90883 2.36577 -0.89211 0.56484 -1.38060 0.46090 0.28294 2.12444 1.17023 2.85487 -0.66888 1.01576 0.53157 2.59150 -1.28745 -1.37530 0.68464 3.08887 -2.25480 -0.65944 -0.42006 1.17531 -2.19417 -0.59524 -0.34720 1.25174 -2.01020 1.89225 0.01948 2.76594 0.38520 -1.48757 1.97287 0.17843 0.38007 -1.41438 2.21284 -1.96386 -0.19340 -2.26737 -0.16088 1.60958 0.00000 -0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00004 -0.00004 -0.00002 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00016 0.00017 -0.00012 -0.00002 -0.00020 -0.00005 -0.00002 0.00280 -0.00011 -0.00004 -0.00003 -0.00001 0.00022 0.00002 -0.00006 0.00083 0.00023 -0.00020 0.00008 0.00695 -0.00099 -0.00005 0.00018 0.00004 -0.00026 -0.00000 -0.00004 0.00006 -0.00001 0.00001 0.00007 -0.00006 -0.00015 -0.00006 0.00011 0.00009 0.00044 -0.00031 -0.00174 -0.00009 -0.00013 0.00001 -0.00845 -0.00155 -0.00025 -0.00001 0.00155 -0.00163 0.00016 -0.00231 -0.00226 0.00009 -0.00040 0.00024 0.00011 0.00041 0.00014 0.00061 -0.00017 0.00005 -0.00016 -0.00056 0.00010 0.00025 0.00045 -0.00029 0.00094 0.00054 -0.00096 0.00056 0.00173 -0.00027 -0.00202 0.00020 -0.00006 -0.00077 0.00163 0.00159 -0.00003 -0.00058 0.00194 -0.00060 -0.00048 -0.00061 -0.00041 -0.00129 0.00109 -0.00105 0.00104 -0.00110 0.00097 -0.00117 0.00143 0.00112 0.00137 0.00071 0.00041 0.00065 0.00416 0.00163 0.00417 0.00164 -0.00015 -0.00047 -0.00027 -0.00059 -0.00010 -0.00151 0.00144 0.00003 0.00091 0.00118 0.00117 0.01030 0.01058 0.01056 -0.00018 0.00014 -0.00061 -0.00029 -0.00115 -0.00094 -0.00009 0.00012 -0.00313 -0.00313 -0.00329 -0.00052 -0.00052 -0.00067 0.00106 0.00086 0.00149 0.00129 -0.00124 -0.00022 -0.00076 -0.00115 -0.00014 -0.00067 0.00008 -0.00016 0.00017 -0.00012 -0.00002 -0.00020 -0.00005 -0.00002 0.00280 -0.00011 -0.00004 -0.00003 -0.00001 0.00022 0.00002 -0.00006 0.00083 0.00023 -0.00020 0.00008 0.00695 -0.00099 -0.00005 0.00018 0.00004 -0.00026 -0.00000 -0.00004 0.00006 -0.00001 0.00001 0.00007 -0.00006 -0.00015 -0.00006 0.00011 0.00009 0.00044 -0.00031 -0.00174 -0.00009 -0.00013 0.00001 -0.00845 -0.00155 -0.00027 -0.00001 0.00155 -0.00163 0.00015 -0.00231 -0.00226 0.00009 -0.00040 0.00024 0.00011 0.00041 0.00014 0.00061 -0.00017 0.00005 -0.00016 -0.00056 0.00010 0.00025 0.00045 -0.00029 0.00094 0.00054 -0.00096 0.00056 0.00173 -0.00027 -0.00202 0.00020 -0.00007 -0.00077 0.00163 0.00159 -0.00003 -0.00058 0.00194 -0.00060 -0.00047 -0.00061 -0.00041 -0.00129 0.00109 -0.00105 0.00104 -0.00110 0.00097 -0.00117 0.00143 0.00112 0.00137 0.00071 0.00041 0.00065 0.00416 0.00163 0.00417 0.00164 -0.00015 -0.00047 -0.00027 -0.00059 -0.00009 -0.00150 0.00144 0.00003 0.00091 0.00118 0.00117 0.01030 0.01058 0.01056 -0.00018 0.00014 -0.00061 -0.00029 -0.00115 -0.00094 -0.00009 0.00013 -0.00313 -0.00314 -0.00329 -0.00052 -0.00052 -0.00067 0.00106 0.00086 0.00149 0.00129 -0.00124 -0.00022 -0.00076 -0.00115 -0.00014 -0.00067 2.71009 2.66878 2.70525 2.72875 1.82388 3.36952 3.50252 1.85317 3.47155 1.85339 1.83506 1.85611 1.83239 3.45547 1.82379 1.85818 3.33445 1.83889 3.48558 1.85777 3.72399 3.40724 1.85201 3.52331 3.52256 1.84431 1.83352 1.85136 1.85734 1.84621 1.85329 1.89431 1.87556 1.88856 1.88199 1.96632 1.95426 1.94466 1.96376 1.87060 1.62961 1.66882 1.79721 1.91809 1.59135 1.83417 1.81106 1.79989 1.65553 1.82604 1.53481 1.46649 1.80070 1.60085 1.58639 1.77760 1.59391 1.80071 1.75649 2.27209 1.97558 1.81532 1.75344 1.81477 1.58743 1.68744 1.84501 3.03873 2.97345 2.95244 2.92192 3.12824 2.89532 2.83037 2.85845 3.10700 3.02668 3.17334 3.20052 2.97870 3.19360 3.13524 3.06764 3.12627 3.27011 3.23349 3.24224 3.08187 -1.09993 0.98749 3.08888 -1.13747 0.96392 -3.05450 1.36249 -0.49401 -0.91705 -2.78324 1.64344 0.91299 2.36740 -0.88794 0.56648 -1.38075 0.46043 0.28266 2.12385 1.17014 2.85337 -0.66744 1.01578 0.53247 2.59269 -1.28628 -1.36500 0.69521 3.09943 -2.25499 -0.65930 -0.42067 1.17502 -2.19532 -0.59618 -0.34728 1.25186 -2.01333 1.88911 0.01619 2.76542 0.38468 -1.48824 1.97394 0.17929 0.38156 -1.41309 2.21160 -1.96408 -0.19415 -2.26852 -0.16102 1.60891 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000010 0.009209 0.001831 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.067060e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1070.4591110729 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0347696280 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.434077 0.000000 1.412343 2.310583 0.000000 1.431467 2.310393 2.298284 0.000000 1.444052 2.331631 2.377221 2.383444 0.000000 2.008409 3.185023 2.586586 2.646983 0.965164 0.000000 4.241057 3.337421 5.324999 5.006457 3.895282 4.781919 0.000000 5.713953 5.674555 6.786568 6.361161 4.514022 4.851589 3.548942 0.000000 2.937785 3.181988 4.137461 1.931154 3.381665 3.755272 4.745102 6.016179 0.000000 3.866471 2.872866 4.517042 5.006700 3.733408 4.627562 1.853478 4.602669 5.415390 0.000000 3.758737 3.104178 4.372163 4.996690 3.301279 4.099726 2.148137 4.021735 5.524638 0.982226 0.000000 5.839948 6.111081 6.993453 6.120455 4.620093 4.711581 4.654022 1.835587 5.525674 5.849897 5.307099 0.000000 6.549741 6.731092 7.771782 6.712940 5.419894 5.553241 5.040283 2.352611 5.868719 6.434578 5.983974 0.965096 0.000000 3.044922 1.938473 3.698931 4.157184 3.194339 4.123604 2.174365 4.997787 4.697830 0.969662 1.527287 5.993387 6.600695 0.000000 5.007712 5.264138 6.230816 5.208032 3.890744 4.063069 4.076773 2.101456 4.549338 5.302422 4.845648 0.983338 1.546926 5.323788 0.000000 5.722359 5.503188 6.721388 6.534797 4.606785 5.065907 3.083811 0.980829 6.324672 3.969202 3.394063 2.806282 3.288890 4.514792 2.936819 0.000000 5.426413 5.010377 6.514707 6.182348 4.493402 5.099161 2.246781 1.537177 5.830004 3.441682 3.080746 3.112834 3.474289 3.975164 2.991065 0.972981 0.000000 4.644225 3.862627 5.867070 5.183947 4.221247 5.044342 0.980669 3.254269 4.565278 2.830440 3.033586 4.153749 4.386841 3.056074 3.569900 2.982547 2.052717 0.000000 4.082677 3.565857 5.386267 4.514341 3.533482 4.283262 1.553900 2.902714 3.849537 3.162991 3.169323 3.459380 3.768973 3.191278 2.745142 2.893353 2.133709 0.983044 0.000000 3.721641 3.733434 5.002128 2.874111 3.994031 4.426797 4.620893 5.850057 0.971091 5.593416 5.756943 5.306535 5.499895 4.978922 4.339371 6.194546 5.628185 4.258673 3.578627 0.000000 3.705919 3.341553 4.999722 3.110719 4.086297 4.699974 3.997352 5.775424 1.528780 4.988955 5.292958 5.522204 5.709150 4.392559 4.560005 5.980443 5.299627 3.673017 3.171156 0.980070 0.000000 3.927231 2.898161 5.088843 3.902410 4.420376 5.272489 2.985182 5.809928 3.074856 3.816886 4.410915 6.129867 6.358581 3.301759 5.245335 5.708738 4.874373 2.911911 2.914560 2.822986 1.864034 0.000000 4.144624 3.135284 5.375759 4.323232 4.330474 5.207105 2.168138 4.992639 3.489124 3.361460 3.903170 5.457725 5.660143 3.066574 4.640818 4.851555 3.977087 1.966974 2.107460 3.150941 2.274688 0.976105 0.000000 3.073280 1.953662 4.160271 3.215859 3.718080 4.592124 2.912543 5.774578 2.870989 3.314260 3.872923 6.151852 6.520739 2.620836 5.252967 5.634419 4.883430 3.102435 3.006559 2.934271 2.120885 0.970259 1.524987 0.000000 3.538942 3.675024 4.886966 3.644467 2.763012 3.204131 3.174558 3.104754 2.937116 4.313228 4.070620 2.731285 3.190377 4.078080 1.764075 3.546949 3.210356 2.786510 1.803559 2.813062 2.937458 3.658064 3.225944 3.578414 0.000000 3.526099 3.643680 4.917592 3.271445 3.104587 3.537444 3.608712 4.028119 2.128171 4.766977 4.681696 3.489858 3.790400 4.384621 2.510475 4.460887 4.021253 3.166246 2.251394 1.864359 2.119554 3.244460 3.019488 3.259441 0.979719 0.000000 2.690462 3.026970 3.979407 3.012653 1.783182 2.265737 3.205315 3.381291 2.857026 3.917407 3.583232 3.215896 3.867164 3.578726 2.333099 3.696513 3.456489 3.116501 2.205596 3.053077 3.178704 3.774820 3.458735 3.437374 0.982829 1.546221 0.000000 3.893876 3.905057 4.451091 5.105870 2.838463 3.284683 3.269762 3.223537 5.745140 2.790981 1.828439 4.349664 5.192391 3.062352 4.076807 2.817946 3.025282 3.826516 3.576469 6.047287 5.862130 5.517104 4.985014 4.975187 3.800249 4.623188 3.202714 0.000000 3.001410 3.219785 3.650827 4.168327 1.864905 2.342765 3.265430 3.435300 4.886487 2.904009 2.087149 4.192359 5.058571 2.864515 3.745126 3.252928 3.335377 3.755694 3.311056 5.269299 5.165443 5.026816 4.612312 4.423371 3.195179 3.935647 2.440181 0.976979 0.000000 4.411446 4.350815 5.176930 5.472804 3.267314 3.717765 2.983191 2.276143 5.794387 3.041862 2.172726 3.588497 4.376774 3.442507 3.423102 1.844593 2.158427 3.347596 3.104879 5.948316 5.763770 5.465736 4.802511 5.081180 3.443717 4.352823 3.080539 0.980712 1.560684 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0563,-.6785,-.6917;-1.8598,-.6332,.7281;-2.95,-1.7313,-.9878;-2.6822,.5495,-1.0782;-.7677,-.8493,-1.3206;-.8523,-.9401,-2.2777;1.2075,-.2225,1.9778;3.6282,-.1048,-.6148;-1.9061,2.2542,-.6081;.3486,-1.8608,2.0954;.7626,-2.2024,1.2728;3.3499,1.1599,-1.9157;3.8493,1.9615,-1.7175;-.5128,-1.5387,1.788;2.4416,1.3348,-1.582;3.608,-.7573,.1173;3.1379,-.291,.8302;1.6122,.6573,1.8235;1.3608,.8878,.9015;-1.3485,2.9436,-.212;-1.266,2.6552,.721;-1.075,1.6751,2.2951;-.1224,1.4622,2.2841;-1.4805,.895,1.8846;.8697,1.3101,-.7817;.2088,2.0237,-.6642;.3296,.5223,-1.0136;1.4086,-2.4345,-.4218;.6923,-1.8802,-.7881;2.1839,-1.8408,-.3303; 0.5473746 0.3601805 0.3296337 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.31D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59682532111 -1012.59682532 1 1.009320069097e+03 -4.556494494282e+03 1.464143381624e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.64D+01 1.21D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 2.60D+00 1.70D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 4.00D-02 2.13D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.23D-04 1.03D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.33D-07 4.77D-05. 64 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 3.23D-10 1.35D-06. 6 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.96D-13 4.55D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 4.38D-16 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 523 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.849 -0.337 117.567 -0.703 -0.826 118.362 113.788 0.158 110.325 0.037 -0.153 110.771 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9944.500S Tue Aug 1 19:08:30 2023 -24.64835 -24.64005 -24.63580 -19.12170 -19.12110 -19.12016 -19.11905 -19.11770 -19.11650 -19.11554 -19.11272 -19.11145 -6.85346 -1.19558 -1.15465 -1.14780 -1.02351 -1.01501 -1.01239 -1.01051 -1.00401 -1.00220 -0.99974 -0.99174 -0.98711 -0.57625 -0.53736 -0.53435 -0.52894 -0.52717 -0.52547 -0.52222 -0.52115 -0.51740 -0.51412 -0.49663 -0.49243 -0.43469 -0.42492 -0.42315 -0.41322 -0.40853 -0.40775 -0.40537 -0.40446 -0.39740 -0.39199 -0.38569 -0.38091 -0.37769 -0.36683 -0.35344 -0.32541 -0.32118 -0.31960 -0.31843 -0.31787 -0.31647 -0.31504 -0.31200 -0.31066 -0.00278 0.02552 0.02841 0.03221 0.05388 0.07147 0.07648 0.09027 0.09191 0.10939 0.11410 0.12394 0.13143 0.13217 0.13747 0.14016 0.14718 0.15794 0.16160 0.16958 0.17249 0.17790 0.18409 0.18962 0.19506 0.19892 0.20699 0.21126 0.21584 0.21858 0.22438 0.22923 0.23263 0.24121 0.24419 0.24527 0.24781 0.25627 0.25959 0.26350 0.26499 0.26673 0.27221 0.27549 0.28233 0.28345 0.28675 0.28974 0.29572 0.29952 0.30997 0.31441 0.32074 0.33483 0.33903 0.35383 0.36536 0.38005 0.39903 0.41006 0.41371 0.42954 0.43088 0.43901 0.45608 0.47480 0.48588 0.49362 0.49907 0.50978 0.51365 0.53290 0.53505 0.54524 0.54877 0.55534 0.56711 0.57630 0.58159 0.58529 0.59808 0.60047 0.60693 0.62393 0.64767 0.64971 0.66062 0.67854 0.68168 0.68609 0.69943 0.71766 0.73343 0.77846 0.93541 0.93845 0.95957 0.97155 0.98193 0.98432 1.00040 1.00459 1.01107 1.02138 1.02945 1.03723 1.05111 1.05270 1.05826 1.06873 1.07476 1.08495 1.09700 1.10575 1.10882 1.12055 1.12505 1.13661 1.14357 1.16774 1.17577 1.20941 1.21730 1.24082 1.24197 1.26584 1.27711 1.29183 1.29940 1.31741 1.32247 1.33183 1.34609 1.35043 1.35288 1.35873 1.36772 1.37161 1.38342 1.38970 1.40474 1.40557 1.42009 1.42257 1.43403 1.43631 1.44325 1.45190 1.45659 1.46149 1.46812 1.49286 1.49993 1.50579 1.51932 1.52193 1.54257 1.55157 1.56774 1.58744 1.60438 1.61713 1.62945 1.63975 1.66619 1.66866 1.69139 1.69829 1.72071 1.73528 1.74866 1.76380 1.76494 1.77652 1.78767 1.79652 1.81647 1.86234 1.97938 2.03061 2.04223 2.07839 2.12643 2.15006 2.19080 2.21075 2.21908 2.24508 2.26642 2.28195 2.29384 2.31022 2.31460 2.34273 2.36293 2.37753 2.39111 2.40733 2.44483 2.45433 2.49790 2.58714 2.63541 2.66662 2.68267 2.70335 2.70651 2.72260 2.73011 2.74577 2.74758 2.76360 2.78791 2.79414 2.80133 2.82106 2.85406 2.89532 3.07747 3.08249 3.10036 3.10258 3.10893 3.11680 3.13131 3.13874 3.14162 3.14763 3.15039 3.15775 3.16151 3.16941 3.17458 3.18563 3.20035 3.21399 3.24190 3.31505 3.33159 3.34325 3.34974 3.36201 3.36959 3.38361 3.42361 3.52920 3.66692 3.69669 3.71579 3.73212 3.74850 3.78568 3.78994 3.80485 3.81009 3.81246 3.83686 3.84644 3.85705 3.86964 3.88639 3.89094 3.90871 3.92211 3.92898 3.94213 3.94648 3.95943 3.96279 3.97089 3.97864 4.00022 4.10013 4.21349 4.23928 4.37255 4.65035 4.66734 5.01581 5.02653 5.04522 5.04815 5.05806 5.07262 5.11961 5.13355 5.15113 5.31387 5.35926 5.36924 5.38987 5.41951 5.44477 5.45275 5.49355 5.55589 5.57850 5.65175 5.68341 5.68920 5.70128 5.73061 5.74042 5.79665 5.83657 6.31791 6.34751 6.35526 6.41255 6.43024 6.46397 6.50836 6.62234 6.66693 14.55744 49.87858 49.90367 49.91183 49.92373 49.93384 49.94848 49.95360 49.96178 49.98971 66.83390 66.85356 66.85609 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.074218 -0.523395 -0.450722 -0.498996 -0.836560 0.335278 0.412059 0.398027 0.322368 -0.707755 0.369401 -0.735977 0.316020 0.307954 0.401417 -0.739787 0.324332 -0.822207 0.430409 -0.710227 0.370991 -0.687317 0.349590 0.322441 -0.860911 0.411430 0.426392 -0.832651 0.417272 0.416907 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 1.074218 -0.523395 -0.450722 -0.498996 -0.501282 -0.030400 -0.018540 -0.017427 0.020260 -0.016868 -0.015286 -0.023089 0.001528 -1.00000 6.91715404e-01 1.47459592e+00 -1.50489288e+00 1.21849401e+02 -3.36982998e-01 1.17566623e+02 -7.02910244e-01 -8.26385636e-01 1.18361775e+02 -8.7782 -0.0013 -0.0011 0.0007 5.3667 7.9091 36.5629 46.7883 52.1240 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.5377 46.6238 52.0700 56.5603 61.7211 63.4513 71.8547 73.3658 76.9818 101.4726 110.7093 126.4827 133.3318 147.4116 152.8104 161.0715 180.2200 188.9614 192.8296 198.6672 209.1303 216.4698 218.3355 228.3172 279.4594 298.1940 346.4164 352.4412 378.7267 392.6602 421.5415 430.4088 449.5854 465.5537 477.1438 488.0396 496.0464 508.2700 513.9528 526.3319 532.8516 580.5067 596.7022 627.3037 654.7507 658.1684 676.5437 734.1622 740.6363 749.5457 766.2125 771.7563 792.2199 869.0688 876.7160 884.2041 947.4945 1028.7888 1128.0621 1623.0288 1623.7922 1638.5451 1653.0462 1656.0037 1658.0981 1662.5029 1665.6224 3396.5521 3405.7855 3420.4901 3465.6907 3466.8717 3485.8575 3498.1312 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.5968253 1.872E-9 1.661E-5 0.2245483 0.250439 -1012.3463863 -1012.3454421 -1012.4274909 -7.0477448,4.6942243,2.3535205,-4.5042579,-11.5239554,-1.824535 C01 [X(B1F3H17O9)] 0.8786248 -0.0095585 -2.0360582 2.4693786 0.0359624 -0.0067254 0.080654 2.3115851 -0.0208989 -0.0089948 -0.0504431 2.2713188 -0.7702324 0.2611341 0.0977068 0.2138733 -1.2092481 -0.2993407 0.0795365 -0.3035041 -0.8303706 -0.6831844 -0.1486271 0.1013733 -0.1557846 -1.1420213 0.3348282 0.0947741 0.3500832 -0.8081224 -0.845156 -0.0251665 -0.3433317 -0.033699 -0.6987305 0.021675 -0.3540103 0.0272484 -1.2191194 -1.5771727 -0.1993018 0.0025795 -0.2123021 -0.9890092 0.1475825 0.0106565 0.1571041 -1.0125309 0.3940686 -0.0332178 0.000351 0.0046989 0.3247203 -0.0530655 0.0147353 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AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0602,-1.9099,.2255;-1.6399,-.7971,.9199;-1.3104,-3.0835,.9703;-1.7384,-2.034,-1.029;.3498,-1.65,.0538;.7974,-2.3969,-.3625;.0683,2.0534,1.2279;3.3042,1.7535,-.1981;-1.8689,-.5379,-2.2432;-.1879,.9406,2.6878;.6684,.4772,2.5582;3.3612,1.2215,-1.954;3.4198,1.989,-2.5361;-.8221,.3528,2.2491;2.4067,.9856,-1.9362;3.1119,1.9728,.7383;2.2287,2.3796,.7042;.2067,2.5549,.3965;.4049,1.8674,-.2777;-1.8304,.3534,-2.6267;-2.1527,.9241,-1.8979;-2.5053,1.7113,-.2455;-1.6684,2.1796,-.064;-2.3866,.8624,.2091;.7403,.5941,-1.5101;-.0677,.5812,-2.0641;.662,-.2149,-.9575;2.1232,-.4032,1.8862;1.5656,-.8485,1.2189;2.5212,.3675,1.4287; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0602,-1.9099,.2255;-1.6399,-.7971,.9199;-1.3104,-3.0835,.9703;-1.7384,-2.034,-1.029;.3498,-1.65,.0538;.7974,-2.3969,-.3625;.0683,2.0534,1.2279;3.3042,1.7535,-.1981;-1.8689,-.5379,-2.2432;-.1879,.9406,2.6878;.6684,.4772,2.5582;3.3612,1.2215,-1.954;3.4198,1.989,-2.5361;-.8221,.3528,2.2491;2.4067,.9856,-1.9362;3.1119,1.9728,.7383;2.2287,2.3796,.7042;.2067,2.5549,.3965;.4049,1.8674,-.2777;-1.8304,.3534,-2.6267;-2.1527,.9241,-1.8979;-2.5053,1.7113,-.2455;-1.6684,2.1796,-.064;-2.3866,.8624,.2091;.7403,.5941,-1.5101;-.0677,.5812,-2.0641;.662,-.2149,-.9575;2.1232,-.4032,1.8862;1.5656,-.8485,1.2189;2.5212,.3675,1.4287; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF17 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1070.4591110729 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0347696280 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434077 0.000000 1.412343 2.310583 0.000000 1.431467 2.310393 2.298284 0.000000 1.444052 2.331631 2.377221 2.383444 0.000000 2.008409 3.185023 2.586586 2.646983 0.965164 0.000000 4.241057 3.337421 5.324999 5.006457 3.895282 4.781919 0.000000 5.713953 5.674555 6.786568 6.361161 4.514022 4.851589 3.548942 0.000000 2.937785 3.181988 4.137461 1.931154 3.381665 3.755272 4.745102 6.016179 0.000000 3.866471 2.872866 4.517042 5.006700 3.733408 4.627562 1.853478 4.602669 5.415390 0.000000 3.758737 3.104178 4.372163 4.996690 3.301279 4.099726 2.148137 4.021735 5.524638 0.982226 0.000000 5.839948 6.111081 6.993453 6.120455 4.620093 4.711581 4.654022 1.835587 5.525674 5.849897 5.307099 0.000000 6.549741 6.731092 7.771782 6.712940 5.419894 5.553241 5.040283 2.352611 5.868719 6.434578 5.983974 0.965096 0.000000 3.044922 1.938473 3.698931 4.157184 3.194339 4.123604 2.174365 4.997787 4.697830 0.969662 1.527287 5.993387 6.600695 0.000000 5.007712 5.264138 6.230816 5.208032 3.890744 4.063069 4.076773 2.101456 4.549338 5.302422 4.845648 0.983338 1.546926 5.323788 0.000000 5.722359 5.503188 6.721388 6.534797 4.606785 5.065907 3.083811 0.980829 6.324672 3.969202 3.394063 2.806282 3.288890 4.514792 2.936819 0.000000 5.426413 5.010377 6.514707 6.182348 4.493402 5.099161 2.246781 1.537177 5.830004 3.441682 3.080746 3.112834 3.474289 3.975164 2.991065 0.972981 0.000000 4.644225 3.862627 5.867070 5.183947 4.221247 5.044342 0.980669 3.254269 4.565278 2.830440 3.033586 4.153749 4.386841 3.056074 3.569900 2.982547 2.052717 0.000000 4.082677 3.565857 5.386267 4.514341 3.533482 4.283262 1.553900 2.902714 3.849537 3.162991 3.169323 3.459380 3.768973 3.191278 2.745142 2.893353 2.133709 0.983044 0.000000 3.721641 3.733434 5.002128 2.874111 3.994031 4.426797 4.620893 5.850057 0.971091 5.593416 5.756943 5.306535 5.499895 4.978922 4.339371 6.194546 5.628185 4.258673 3.578627 0.000000 3.705919 3.341553 4.999722 3.110719 4.086297 4.699974 3.997352 5.775424 1.528780 4.988955 5.292958 5.522204 5.709150 4.392559 4.560005 5.980443 5.299627 3.673017 3.171156 0.980070 0.000000 3.927231 2.898161 5.088843 3.902410 4.420376 5.272489 2.985182 5.809928 3.074856 3.816886 4.410915 6.129867 6.358581 3.301759 5.245335 5.708738 4.874373 2.911911 2.914560 2.822986 1.864034 0.000000 4.144624 3.135284 5.375759 4.323232 4.330474 5.207105 2.168138 4.992639 3.489124 3.361460 3.903170 5.457725 5.660143 3.066574 4.640818 4.851555 3.977087 1.966974 2.107460 3.150941 2.274688 0.976105 0.000000 3.073280 1.953662 4.160271 3.215859 3.718080 4.592124 2.912543 5.774578 2.870989 3.314260 3.872923 6.151852 6.520739 2.620836 5.252967 5.634419 4.883430 3.102435 3.006559 2.934271 2.120885 0.970259 1.524987 0.000000 3.538942 3.675024 4.886966 3.644467 2.763012 3.204131 3.174558 3.104754 2.937116 4.313228 4.070620 2.731285 3.190377 4.078080 1.764075 3.546949 3.210356 2.786510 1.803559 2.813062 2.937458 3.658064 3.225944 3.578414 0.000000 3.526099 3.643680 4.917592 3.271445 3.104587 3.537444 3.608712 4.028119 2.128171 4.766977 4.681696 3.489858 3.790400 4.384621 2.510475 4.460887 4.021253 3.166246 2.251394 1.864359 2.119554 3.244460 3.019488 3.259441 0.979719 0.000000 2.690462 3.026970 3.979407 3.012653 1.783182 2.265737 3.205315 3.381291 2.857026 3.917407 3.583232 3.215896 3.867164 3.578726 2.333099 3.696513 3.456489 3.116501 2.205596 3.053077 3.178704 3.774820 3.458735 3.437374 0.982829 1.546221 0.000000 3.893876 3.905057 4.451091 5.105870 2.838463 3.284683 3.269762 3.223537 5.745140 2.790981 1.828439 4.349664 5.192391 3.062352 4.076807 2.817946 3.025282 3.826516 3.576469 6.047287 5.862130 5.517104 4.985014 4.975187 3.800249 4.623188 3.202714 0.000000 3.001410 3.219785 3.650827 4.168327 1.864905 2.342765 3.265430 3.435300 4.886487 2.904009 2.087149 4.192359 5.058571 2.864515 3.745126 3.252928 3.335377 3.755694 3.311056 5.269299 5.165443 5.026816 4.612312 4.423371 3.195179 3.935647 2.440181 0.976979 0.000000 4.411446 4.350815 5.176930 5.472804 3.267314 3.717765 2.983191 2.276143 5.794387 3.041862 2.172726 3.588497 4.376774 3.442507 3.423102 1.844593 2.158427 3.347596 3.104879 5.948316 5.763770 5.465736 4.802511 5.081180 3.443717 4.352823 3.080539 0.980712 1.560684 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0563,-.6785,-.6917;-1.8598,-.6332,.7281;-2.95,-1.7313,-.9878;-2.6822,.5495,-1.0782;-.7677,-.8493,-1.3206;-.8523,-.9401,-2.2777;1.2075,-.2225,1.9778;3.6282,-.1048,-.6148;-1.9061,2.2542,-.6081;.3486,-1.8608,2.0954;.7626,-2.2024,1.2728;3.3499,1.1599,-1.9157;3.8493,1.9615,-1.7175;-.5128,-1.5387,1.788;2.4416,1.3348,-1.582;3.608,-.7573,.1173;3.1379,-.291,.8302;1.6122,.6573,1.8235;1.3608,.8878,.9015;-1.3485,2.9436,-.212;-1.266,2.6552,.721;-1.075,1.6751,2.2951;-.1224,1.4622,2.2841;-1.4805,.895,1.8846;.8697,1.3101,-.7817;.2088,2.0237,-.6642;.3296,.5223,-1.0136;1.4086,-2.4345,-.4218;.6923,-1.8802,-.7881;2.1839,-1.8408,-.3303; 0.5473746 0.3601805 0.3296337 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.31D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59682532110 -1012.59682532 1 1.009320069946e+03 -4.556494498215e+03 1.464143384708e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT130.500S Tue Aug 1 19:08:47 2023 -24.64835 -24.64005 -24.63580 -19.12170 -19.12110 -19.12016 -19.11905 -19.11770 -19.11650 -19.11554 -19.11272 -19.11145 -6.85346 -1.19558 -1.15465 -1.14780 -1.02351 -1.01501 -1.01239 -1.01051 -1.00401 -1.00220 -0.99974 -0.99174 -0.98711 -0.57625 -0.53736 -0.53435 -0.52894 -0.52717 -0.52547 -0.52222 -0.52115 -0.51740 -0.51412 -0.49663 -0.49243 -0.43469 -0.42492 -0.42315 -0.41322 -0.40853 -0.40775 -0.40537 -0.40446 -0.39740 -0.39199 -0.38569 -0.38091 -0.37769 -0.36683 -0.35344 -0.32541 -0.32118 -0.31960 -0.31843 -0.31787 -0.31647 -0.31504 -0.31200 -0.31066 -0.00278 0.02552 0.02841 0.03221 0.05388 0.07147 0.07648 0.09027 0.09191 0.10939 0.11410 0.12394 0.13143 0.13217 0.13747 0.14016 0.14718 0.15794 0.16160 0.16958 0.17249 0.17790 0.18409 0.18962 0.19506 0.19892 0.20699 0.21126 0.21584 0.21858 0.22438 0.22923 0.23263 0.24121 0.24419 0.24527 0.24781 0.25627 0.25959 0.26350 0.26499 0.26673 0.27221 0.27549 0.28233 0.28345 0.28675 0.28974 0.29572 0.29952 0.30997 0.31441 0.32074 0.33483 0.33903 0.35383 0.36536 0.38005 0.39903 0.41006 0.41371 0.42954 0.43088 0.43901 0.45608 0.47480 0.48588 0.49362 0.49907 0.50978 0.51365 0.53290 0.53505 0.54524 0.54877 0.55534 0.56711 0.57630 0.58159 0.58529 0.59808 0.60047 0.60693 0.62393 0.64767 0.64971 0.66062 0.67854 0.68168 0.68609 0.69943 0.71766 0.73343 0.77846 0.93541 0.93845 0.95957 0.97155 0.98193 0.98432 1.00040 1.00459 1.01107 1.02138 1.02945 1.03723 1.05111 1.05270 1.05826 1.06873 1.07476 1.08495 1.09700 1.10575 1.10882 1.12055 1.12505 1.13661 1.14357 1.16774 1.17577 1.20941 1.21730 1.24082 1.24197 1.26584 1.27711 1.29183 1.29940 1.31741 1.32247 1.33183 1.34609 1.35043 1.35288 1.35873 1.36772 1.37161 1.38342 1.38970 1.40474 1.40557 1.42009 1.42257 1.43403 1.43631 1.44325 1.45190 1.45659 1.46149 1.46812 1.49286 1.49993 1.50579 1.51932 1.52193 1.54257 1.55157 1.56774 1.58744 1.60438 1.61713 1.62945 1.63975 1.66619 1.66866 1.69139 1.69829 1.72071 1.73528 1.74866 1.76380 1.76494 1.77652 1.78767 1.79652 1.81647 1.86234 1.97938 2.03061 2.04223 2.07839 2.12643 2.15006 2.19080 2.21075 2.21908 2.24508 2.26642 2.28195 2.29384 2.31022 2.31460 2.34273 2.36293 2.37753 2.39111 2.40733 2.44483 2.45433 2.49790 2.58714 2.63541 2.66662 2.68267 2.70335 2.70651 2.72260 2.73011 2.74577 2.74758 2.76360 2.78791 2.79414 2.80133 2.82106 2.85406 2.89532 3.07747 3.08249 3.10036 3.10258 3.10893 3.11680 3.13131 3.13874 3.14162 3.14763 3.15039 3.15775 3.16151 3.16941 3.17458 3.18563 3.20035 3.21399 3.24190 3.31505 3.33159 3.34325 3.34974 3.36201 3.36959 3.38361 3.42361 3.52920 3.66692 3.69669 3.71579 3.73212 3.74850 3.78568 3.78994 3.80485 3.81009 3.81246 3.83686 3.84644 3.85705 3.86964 3.88639 3.89094 3.90871 3.92211 3.92898 3.94213 3.94648 3.95943 3.96279 3.97089 3.97864 4.00022 4.10013 4.21349 4.23928 4.37255 4.65035 4.66734 5.01581 5.02653 5.04522 5.04815 5.05806 5.07262 5.11961 5.13355 5.15113 5.31387 5.35926 5.36924 5.38987 5.41951 5.44477 5.45275 5.49355 5.55589 5.57850 5.65175 5.68341 5.68920 5.70128 5.73061 5.74042 5.79665 5.83657 6.31791 6.34751 6.35526 6.41255 6.43024 6.46397 6.50836 6.62234 6.66693 14.55744 49.87858 49.90367 49.91183 49.92373 49.93384 49.94848 49.95360 49.96178 49.98971 66.83390 66.85356 66.85609 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.074219 -0.523396 -0.450722 -0.498996 -0.836560 0.335278 0.412059 0.398027 0.322368 -0.707755 0.369401 -0.735977 0.316020 0.307954 0.401417 -0.739787 0.324332 -0.822208 0.430409 -0.710228 0.370992 -0.687317 0.349590 0.322441 -0.860911 0.411430 0.426392 -0.832651 0.417272 0.416907 -1.00000 1.7582 3.7480 -3.8251 5.6365 -125.4890 -117.8251 -103.6050 14.8648 -2.2037 -1.9302 -9.8493 -2.1854 12.0347 14.8648 -2.2037 -1.9302 -10.8504 11.0418 -56.7365 28.3904 61.7338 13.6840 -22.8908 -9.3091 -16.7325 1.0607 -2667.3126 -1606.4233 -1128.0153 164.4100 -74.2718 188.7650 -16.2371 76.2112 16.2066 -641.3320 -637.5657 -450.4269 -64.6239 -24.5571 23.5416 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-195 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF17 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5968253 RMSD=2.114e-09 Dipole=0.8786246,-0.0095586,-2.0360581 Quadrupole=-7.0477422,4.6942228,2.3535194,-4.5042562,-11.5239569,-1.8245335 PG=C01 [X(B1F3H17O9)] 0 -1.0602455421 -1.909924764 0.2254849773 0 -1.6398925471 -0.7971315809 0.9199471774 0 -1.3103803576 -3.0835432961 0.9703107931 0 -1.738447904 -2.0339742057 -1.0290073521 0 0.349814983 -1.6500168863 0.0538326104 0 0.7973942334 -2.3969488793 -0.3624680572 0 0.0682617889 2.0534434585 1.2278547985 0 3.3042413825 1.7535493244 -0.1981496992 0 -1.8688887401 -0.5379455628 -2.2431892106 0 -0.1879047734 0.9406320681 2.6877893285 0 0.6683729756 0.4772060601 2.5582060613 0 3.361211157 1.2214569025 -1.9540005581 0 3.4198297698 1.989014403 -2.5360917727 0 -0.8221198976 0.3527996158 2.2490767059 0 2.4067355035 0.9856307447 -1.9362238799 0 3.1119004439 1.9728058059 0.7383106404 0 2.2286842579 2.3795694912 0.7041739729 0 0.2067372072 2.5548630372 0.39652159 0 0.4048542675 1.8674459089 -0.2777064966 0 -1.8304440138 0.3533905552 -2.6266739635 0 -2.1526934557 0.9240508955 -1.8979491746 0 -2.5053395578 1.7112639371 -0.2455090642 0 -1.668377093 2.1796060517 -0.0640390634 0 -2.3866011835 0.8623595788 0.2090945924 0 0.7402870649 0.5940593774 -1.5101007738 0 -0.0676543489 0.5812470381 -2.0641003666 0 0.6619927396 -0.2149483105 -0.9575342252 0 2.1231712376 -0.4032331618 1.8862101217 0 1.5655764817 -0.8484521381 1.2188605233 0 2.5211653642 0.3675114364 1.4286629965 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0602,-1.9099,.2255;-1.6399,-.7971,.9199;-1.3104,-3.0835,.9703;-1.7384,-2.034,-1.029;.3498,-1.65,.0538;.7974,-2.3969,-.3625;.0683,2.0534,1.2279;3.3042,1.7535,-.1981;-1.8689,-.5379,-2.2432;-.1879,.9406,2.6878;.6684,.4772,2.5582;3.3612,1.2215,-1.954;3.4198,1.989,-2.5361;-.8221,.3528,2.2491;2.4067,.9856,-1.9362;3.1119,1.9728,.7383;2.2287,2.3796,.7042;.2067,2.5549,.3965;.4049,1.8674,-.2777;-1.8304,.3534,-2.6267;-2.1527,.9241,-1.8979;-2.5053,1.7113,-.2455;-1.6684,2.1796,-.064;-2.3866,.8624,.2091;.7403,.5941,-1.5101;-.0677,.5812,-2.0641;.662,-.2149,-.9575;2.1232,-.4032,1.8862;1.5656,-.8485,1.2189;2.5212,.3675,1.4287; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF17 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1070.4591110729 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0347696280 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434077 0.000000 1.412343 2.310583 0.000000 1.431467 2.310393 2.298284 0.000000 1.444052 2.331631 2.377221 2.383444 0.000000 2.008409 3.185023 2.586586 2.646983 0.965164 0.000000 4.241057 3.337421 5.324999 5.006457 3.895282 4.781919 0.000000 5.713953 5.674555 6.786568 6.361161 4.514022 4.851589 3.548942 0.000000 2.937785 3.181988 4.137461 1.931154 3.381665 3.755272 4.745102 6.016179 0.000000 3.866471 2.872866 4.517042 5.006700 3.733408 4.627562 1.853478 4.602669 5.415390 0.000000 3.758737 3.104178 4.372163 4.996690 3.301279 4.099726 2.148137 4.021735 5.524638 0.982226 0.000000 5.839948 6.111081 6.993453 6.120455 4.620093 4.711581 4.654022 1.835587 5.525674 5.849897 5.307099 0.000000 6.549741 6.731092 7.771782 6.712940 5.419894 5.553241 5.040283 2.352611 5.868719 6.434578 5.983974 0.965096 0.000000 3.044922 1.938473 3.698931 4.157184 3.194339 4.123604 2.174365 4.997787 4.697830 0.969662 1.527287 5.993387 6.600695 0.000000 5.007712 5.264138 6.230816 5.208032 3.890744 4.063069 4.076773 2.101456 4.549338 5.302422 4.845648 0.983338 1.546926 5.323788 0.000000 5.722359 5.503188 6.721388 6.534797 4.606785 5.065907 3.083811 0.980829 6.324672 3.969202 3.394063 2.806282 3.288890 4.514792 2.936819 0.000000 5.426413 5.010377 6.514707 6.182348 4.493402 5.099161 2.246781 1.537177 5.830004 3.441682 3.080746 3.112834 3.474289 3.975164 2.991065 0.972981 0.000000 4.644225 3.862627 5.867070 5.183947 4.221247 5.044342 0.980669 3.254269 4.565278 2.830440 3.033586 4.153749 4.386841 3.056074 3.569900 2.982547 2.052717 0.000000 4.082677 3.565857 5.386267 4.514341 3.533482 4.283262 1.553900 2.902714 3.849537 3.162991 3.169323 3.459380 3.768973 3.191278 2.745142 2.893353 2.133709 0.983044 0.000000 3.721641 3.733434 5.002128 2.874111 3.994031 4.426797 4.620893 5.850057 0.971091 5.593416 5.756943 5.306535 5.499895 4.978922 4.339371 6.194546 5.628185 4.258673 3.578627 0.000000 3.705919 3.341553 4.999722 3.110719 4.086297 4.699974 3.997352 5.775424 1.528780 4.988955 5.292958 5.522204 5.709150 4.392559 4.560005 5.980443 5.299627 3.673017 3.171156 0.980070 0.000000 3.927231 2.898161 5.088843 3.902410 4.420376 5.272489 2.985182 5.809928 3.074856 3.816886 4.410915 6.129867 6.358581 3.301759 5.245335 5.708738 4.874373 2.911911 2.914560 2.822986 1.864034 0.000000 4.144624 3.135284 5.375759 4.323232 4.330474 5.207105 2.168138 4.992639 3.489124 3.361460 3.903170 5.457725 5.660143 3.066574 4.640818 4.851555 3.977087 1.966974 2.107460 3.150941 2.274688 0.976105 0.000000 3.073280 1.953662 4.160271 3.215859 3.718080 4.592124 2.912543 5.774578 2.870989 3.314260 3.872923 6.151852 6.520739 2.620836 5.252967 5.634419 4.883430 3.102435 3.006559 2.934271 2.120885 0.970259 1.524987 0.000000 3.538942 3.675024 4.886966 3.644467 2.763012 3.204131 3.174558 3.104754 2.937116 4.313228 4.070620 2.731285 3.190377 4.078080 1.764075 3.546949 3.210356 2.786510 1.803559 2.813062 2.937458 3.658064 3.225944 3.578414 0.000000 3.526099 3.643680 4.917592 3.271445 3.104587 3.537444 3.608712 4.028119 2.128171 4.766977 4.681696 3.489858 3.790400 4.384621 2.510475 4.460887 4.021253 3.166246 2.251394 1.864359 2.119554 3.244460 3.019488 3.259441 0.979719 0.000000 2.690462 3.026970 3.979407 3.012653 1.783182 2.265737 3.205315 3.381291 2.857026 3.917407 3.583232 3.215896 3.867164 3.578726 2.333099 3.696513 3.456489 3.116501 2.205596 3.053077 3.178704 3.774820 3.458735 3.437374 0.982829 1.546221 0.000000 3.893876 3.905057 4.451091 5.105870 2.838463 3.284683 3.269762 3.223537 5.745140 2.790981 1.828439 4.349664 5.192391 3.062352 4.076807 2.817946 3.025282 3.826516 3.576469 6.047287 5.862130 5.517104 4.985014 4.975187 3.800249 4.623188 3.202714 0.000000 3.001410 3.219785 3.650827 4.168327 1.864905 2.342765 3.265430 3.435300 4.886487 2.904009 2.087149 4.192359 5.058571 2.864515 3.745126 3.252928 3.335377 3.755694 3.311056 5.269299 5.165443 5.026816 4.612312 4.423371 3.195179 3.935647 2.440181 0.976979 0.000000 4.411446 4.350815 5.176930 5.472804 3.267314 3.717765 2.983191 2.276143 5.794387 3.041862 2.172726 3.588497 4.376774 3.442507 3.423102 1.844593 2.158427 3.347596 3.104879 5.948316 5.763770 5.465736 4.802511 5.081180 3.443717 4.352823 3.080539 0.980712 1.560684 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0563,-.6785,-.6917;-1.8598,-.6332,.7281;-2.95,-1.7313,-.9878;-2.6822,.5495,-1.0782;-.7677,-.8493,-1.3206;-.8523,-.9401,-2.2777;1.2075,-.2225,1.9778;3.6282,-.1048,-.6148;-1.9061,2.2542,-.6081;.3486,-1.8608,2.0954;.7626,-2.2024,1.2728;3.3499,1.1599,-1.9157;3.8493,1.9615,-1.7175;-.5128,-1.5387,1.788;2.4416,1.3348,-1.582;3.608,-.7573,.1173;3.1379,-.291,.8302;1.6122,.6573,1.8235;1.3608,.8878,.9015;-1.3485,2.9436,-.212;-1.266,2.6552,.721;-1.075,1.6751,2.2951;-.1224,1.4622,2.2841;-1.4805,.895,1.8846;.8697,1.3101,-.7817;.2088,2.0237,-.6642;.3296,.5223,-1.0136;1.4086,-2.4345,-.4218;.6923,-1.8802,-.7881;2.1839,-1.8408,-.3303; 0.5473746 0.3601805 0.3296337 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.31D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59682532110 -1012.59682532 1 1.009320069946e+03 -4.556494498215e+03 1.464143384708e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT4414.700S Tue Aug 1 19:19:16 2023 -24.64835 -24.64005 -24.63580 -19.12170 -19.12110 -19.12016 -19.11905 -19.11770 -19.11650 -19.11554 -19.11272 -19.11145 -6.85346 -1.19558 -1.15465 -1.14780 -1.02351 -1.01501 -1.01239 -1.01051 -1.00401 -1.00220 -0.99974 -0.99174 -0.98711 -0.57625 -0.53736 -0.53435 -0.52894 -0.52717 -0.52547 -0.52222 -0.52115 -0.51740 -0.51412 -0.49663 -0.49243 -0.43469 -0.42492 -0.42315 -0.41322 -0.40853 -0.40775 -0.40537 -0.40446 -0.39740 -0.39199 -0.38569 -0.38091 -0.37769 -0.36683 -0.35344 -0.32541 -0.32118 -0.31960 -0.31843 -0.31787 -0.31647 -0.31504 -0.31200 -0.31066 -0.00278 0.02552 0.02841 0.03221 0.05388 0.07147 0.07648 0.09027 0.09191 0.10939 0.11410 0.12394 0.13143 0.13217 0.13747 0.14016 0.14718 0.15794 0.16160 0.16958 0.17249 0.17790 0.18409 0.18962 0.19506 0.19892 0.20699 0.21126 0.21584 0.21858 0.22438 0.22923 0.23263 0.24121 0.24419 0.24527 0.24781 0.25627 0.25959 0.26350 0.26499 0.26673 0.27221 0.27549 0.28233 0.28345 0.28675 0.28974 0.29572 0.29952 0.30997 0.31441 0.32074 0.33483 0.33903 0.35383 0.36536 0.38005 0.39903 0.41006 0.41371 0.42954 0.43088 0.43901 0.45608 0.47480 0.48588 0.49362 0.49907 0.50978 0.51365 0.53290 0.53505 0.54524 0.54877 0.55534 0.56711 0.57630 0.58159 0.58529 0.59808 0.60047 0.60693 0.62393 0.64767 0.64971 0.66062 0.67854 0.68168 0.68609 0.69943 0.71766 0.73343 0.77846 0.93541 0.93845 0.95957 0.97155 0.98193 0.98432 1.00040 1.00459 1.01107 1.02138 1.02945 1.03723 1.05111 1.05270 1.05826 1.06873 1.07476 1.08495 1.09700 1.10575 1.10882 1.12055 1.12505 1.13661 1.14357 1.16774 1.17577 1.20941 1.21730 1.24082 1.24197 1.26584 1.27711 1.29183 1.29940 1.31741 1.32247 1.33183 1.34609 1.35043 1.35288 1.35873 1.36772 1.37161 1.38342 1.38970 1.40474 1.40557 1.42009 1.42257 1.43403 1.43631 1.44325 1.45190 1.45659 1.46149 1.46812 1.49286 1.49993 1.50579 1.51932 1.52193 1.54257 1.55157 1.56774 1.58744 1.60438 1.61713 1.62945 1.63975 1.66619 1.66866 1.69139 1.69829 1.72071 1.73528 1.74866 1.76380 1.76494 1.77652 1.78767 1.79652 1.81647 1.86234 1.97938 2.03061 2.04223 2.07839 2.12643 2.15006 2.19080 2.21075 2.21908 2.24508 2.26642 2.28195 2.29384 2.31022 2.31460 2.34273 2.36293 2.37753 2.39111 2.40733 2.44483 2.45433 2.49790 2.58714 2.63541 2.66662 2.68267 2.70335 2.70651 2.72260 2.73011 2.74577 2.74758 2.76360 2.78791 2.79414 2.80133 2.82106 2.85406 2.89532 3.07747 3.08249 3.10036 3.10258 3.10893 3.11680 3.13131 3.13874 3.14162 3.14763 3.15039 3.15775 3.16151 3.16941 3.17458 3.18563 3.20035 3.21399 3.24190 3.31505 3.33159 3.34325 3.34974 3.36201 3.36959 3.38361 3.42361 3.52920 3.66692 3.69669 3.71579 3.73212 3.74850 3.78568 3.78994 3.80485 3.81009 3.81246 3.83686 3.84644 3.85705 3.86964 3.88639 3.89094 3.90871 3.92211 3.92898 3.94213 3.94648 3.95943 3.96279 3.97089 3.97864 4.00022 4.10013 4.21349 4.23928 4.37255 4.65035 4.66734 5.01581 5.02653 5.04522 5.04815 5.05806 5.07262 5.11961 5.13355 5.15113 5.31387 5.35926 5.36924 5.38987 5.41951 5.44477 5.45275 5.49355 5.55589 5.57850 5.65175 5.68341 5.68920 5.70128 5.73061 5.74042 5.79665 5.83657 6.31791 6.34751 6.35526 6.41255 6.43024 6.46397 6.50836 6.62234 6.66693 14.55744 49.87858 49.90367 49.91183 49.92373 49.93384 49.94848 49.95360 49.96178 49.98971 66.83390 66.85356 66.85609 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.074219 -0.523396 -0.450722 -0.498996 -0.836560 0.335278 0.412059 0.398027 0.322368 -0.707755 0.369401 -0.735977 0.316020 0.307954 0.401417 -0.739787 0.324332 -0.822208 0.430409 -0.710228 0.370992 -0.687317 0.349590 0.322441 -0.860911 0.411430 0.426392 -0.832651 0.417272 0.416907 -1.00000 1.7582 3.7480 -3.8251 5.6365 -125.4890 -117.8251 -103.6050 14.8648 -2.2037 -1.9302 -9.8493 -2.1854 12.0347 14.8648 -2.2037 -1.9302 -10.8504 11.0418 -56.7365 28.3904 61.7338 13.6840 -22.8908 -9.3091 -16.7325 1.0607 -2667.3126 -1606.4233 -1128.0153 164.4100 -74.2718 188.7650 -16.2371 76.2112 16.2066 -641.3320 -637.5657 -450.4269 -64.6239 -24.5571 23.5416 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-195 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF17 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5968253 RMSD=2.114e-09 Dipole=0.8786246,-0.0095586,-2.0360581 Quadrupole=-7.0477422,4.6942228,2.3535194,-4.5042562,-11.5239569,-1.8245335 PG=C01 [X(B1F3H17O9)] 0 -1.0602455421 -1.909924764 0.2254849773 0 -1.6398925471 -0.7971315809 0.9199471774 0 -1.3103803576 -3.0835432961 0.9703107931 0 -1.738447904 -2.0339742057 -1.0290073521 0 0.349814983 -1.6500168863 0.0538326104 0 0.7973942334 -2.3969488793 -0.3624680572 0 0.0682617889 2.0534434585 1.2278547985 0 3.3042413825 1.7535493244 -0.1981496992 0 -1.8688887401 -0.5379455628 -2.2431892106 0 -0.1879047734 0.9406320681 2.6877893285 0 0.6683729756 0.4772060601 2.5582060613 0 3.361211157 1.2214569025 -1.9540005581 0 3.4198297698 1.989014403 -2.5360917727 0 -0.8221198976 0.3527996158 2.2490767059 0 2.4067355035 0.9856307447 -1.9362238799 0 3.1119004439 1.9728058059 0.7383106404 0 2.2286842579 2.3795694912 0.7041739729 0 0.2067372072 2.5548630372 0.39652159 0 0.4048542675 1.8674459089 -0.2777064966 0 -1.8304440138 0.3533905552 -2.6266739635 0 -2.1526934557 0.9240508955 -1.8979491746 0 -2.5053395578 1.7112639371 -0.2455090642 0 -1.668377093 2.1796060517 -0.0640390634 0 -2.3866011835 0.8623595788 0.2090945924 0 0.7402870649 0.5940593774 -1.5101007738 0 -0.0676543489 0.5812470381 -2.0641003666 0 0.6619927396 -0.2149483105 -0.9575342252 0 2.1231712376 -0.4032331618 1.8862101217 0 1.5655764817 -0.8484521381 1.2188605233 0 2.5211653642 0.3675114364 1.4286629965 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0602,-1.9099,.2255;-1.6399,-.7971,.9199;-1.3104,-3.0835,.9703;-1.7384,-2.034,-1.029;.3498,-1.65,.0538;.7974,-2.3969,-.3625;.0683,2.0534,1.2279;3.3042,1.7535,-.1981;-1.8689,-.5379,-2.2432;-.1879,.9406,2.6878;.6684,.4772,2.5582;3.3612,1.2215,-1.954;3.4198,1.989,-2.5361;-.8221,.3528,2.2491;2.4067,.9856,-1.9362;3.1119,1.9728,.7383;2.2287,2.3796,.7042;.2067,2.5549,.3965;.4049,1.8674,-.2777;-1.8304,.3534,-2.6267;-2.1527,.9241,-1.8979;-2.5053,1.7113,-.2455;-1.6684,2.1796,-.064;-2.3866,.8624,.2091;.7403,.5941,-1.5101;-.0677,.5812,-2.0641;.662,-.2149,-.9575;2.1232,-.4032,1.8862;1.5656,-.8485,1.2189;2.5212,.3675,1.4287; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF17 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 738 A 660 A 660 941 738 61 61 1070.4591110729 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0347696280 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434077 0.000000 1.412343 2.310583 0.000000 1.431467 2.310393 2.298284 0.000000 1.444052 2.331631 2.377221 2.383444 0.000000 2.008409 3.185023 2.586586 2.646983 0.965164 0.000000 4.241057 3.337421 5.324999 5.006457 3.895282 4.781919 0.000000 5.713953 5.674555 6.786568 6.361161 4.514022 4.851589 3.548942 0.000000 2.937785 3.181988 4.137461 1.931154 3.381665 3.755272 4.745102 6.016179 0.000000 3.866471 2.872866 4.517042 5.006700 3.733408 4.627562 1.853478 4.602669 5.415390 0.000000 3.758737 3.104178 4.372163 4.996690 3.301279 4.099726 2.148137 4.021735 5.524638 0.982226 0.000000 5.839948 6.111081 6.993453 6.120455 4.620093 4.711581 4.654022 1.835587 5.525674 5.849897 5.307099 0.000000 6.549741 6.731092 7.771782 6.712940 5.419894 5.553241 5.040283 2.352611 5.868719 6.434578 5.983974 0.965096 0.000000 3.044922 1.938473 3.698931 4.157184 3.194339 4.123604 2.174365 4.997787 4.697830 0.969662 1.527287 5.993387 6.600695 0.000000 5.007712 5.264138 6.230816 5.208032 3.890744 4.063069 4.076773 2.101456 4.549338 5.302422 4.845648 0.983338 1.546926 5.323788 0.000000 5.722359 5.503188 6.721388 6.534797 4.606785 5.065907 3.083811 0.980829 6.324672 3.969202 3.394063 2.806282 3.288890 4.514792 2.936819 0.000000 5.426413 5.010377 6.514707 6.182348 4.493402 5.099161 2.246781 1.537177 5.830004 3.441682 3.080746 3.112834 3.474289 3.975164 2.991065 0.972981 0.000000 4.644225 3.862627 5.867070 5.183947 4.221247 5.044342 0.980669 3.254269 4.565278 2.830440 3.033586 4.153749 4.386841 3.056074 3.569900 2.982547 2.052717 0.000000 4.082677 3.565857 5.386267 4.514341 3.533482 4.283262 1.553900 2.902714 3.849537 3.162991 3.169323 3.459380 3.768973 3.191278 2.745142 2.893353 2.133709 0.983044 0.000000 3.721641 3.733434 5.002128 2.874111 3.994031 4.426797 4.620893 5.850057 0.971091 5.593416 5.756943 5.306535 5.499895 4.978922 4.339371 6.194546 5.628185 4.258673 3.578627 0.000000 3.705919 3.341553 4.999722 3.110719 4.086297 4.699974 3.997352 5.775424 1.528780 4.988955 5.292958 5.522204 5.709150 4.392559 4.560005 5.980443 5.299627 3.673017 3.171156 0.980070 0.000000 3.927231 2.898161 5.088843 3.902410 4.420376 5.272489 2.985182 5.809928 3.074856 3.816886 4.410915 6.129867 6.358581 3.301759 5.245335 5.708738 4.874373 2.911911 2.914560 2.822986 1.864034 0.000000 4.144624 3.135284 5.375759 4.323232 4.330474 5.207105 2.168138 4.992639 3.489124 3.361460 3.903170 5.457725 5.660143 3.066574 4.640818 4.851555 3.977087 1.966974 2.107460 3.150941 2.274688 0.976105 0.000000 3.073280 1.953662 4.160271 3.215859 3.718080 4.592124 2.912543 5.774578 2.870989 3.314260 3.872923 6.151852 6.520739 2.620836 5.252967 5.634419 4.883430 3.102435 3.006559 2.934271 2.120885 0.970259 1.524987 0.000000 3.538942 3.675024 4.886966 3.644467 2.763012 3.204131 3.174558 3.104754 2.937116 4.313228 4.070620 2.731285 3.190377 4.078080 1.764075 3.546949 3.210356 2.786510 1.803559 2.813062 2.937458 3.658064 3.225944 3.578414 0.000000 3.526099 3.643680 4.917592 3.271445 3.104587 3.537444 3.608712 4.028119 2.128171 4.766977 4.681696 3.489858 3.790400 4.384621 2.510475 4.460887 4.021253 3.166246 2.251394 1.864359 2.119554 3.244460 3.019488 3.259441 0.979719 0.000000 2.690462 3.026970 3.979407 3.012653 1.783182 2.265737 3.205315 3.381291 2.857026 3.917407 3.583232 3.215896 3.867164 3.578726 2.333099 3.696513 3.456489 3.116501 2.205596 3.053077 3.178704 3.774820 3.458735 3.437374 0.982829 1.546221 0.000000 3.893876 3.905057 4.451091 5.105870 2.838463 3.284683 3.269762 3.223537 5.745140 2.790981 1.828439 4.349664 5.192391 3.062352 4.076807 2.817946 3.025282 3.826516 3.576469 6.047287 5.862130 5.517104 4.985014 4.975187 3.800249 4.623188 3.202714 0.000000 3.001410 3.219785 3.650827 4.168327 1.864905 2.342765 3.265430 3.435300 4.886487 2.904009 2.087149 4.192359 5.058571 2.864515 3.745126 3.252928 3.335377 3.755694 3.311056 5.269299 5.165443 5.026816 4.612312 4.423371 3.195179 3.935647 2.440181 0.976979 0.000000 4.411446 4.350815 5.176930 5.472804 3.267314 3.717765 2.983191 2.276143 5.794387 3.041862 2.172726 3.588497 4.376774 3.442507 3.423102 1.844593 2.158427 3.347596 3.104879 5.948316 5.763770 5.465736 4.802511 5.081180 3.443717 4.352823 3.080539 0.980712 1.560684 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0563,-.6785,-.6917;-1.8598,-.6332,.7281;-2.95,-1.7313,-.9878;-2.6822,.5495,-1.0782;-.7677,-.8493,-1.3206;-.8523,-.9401,-2.2777;1.2075,-.2225,1.9778;3.6282,-.1048,-.6148;-1.9061,2.2542,-.6081;.3486,-1.8608,2.0954;.7626,-2.2024,1.2728;3.3499,1.1599,-1.9157;3.8493,1.9615,-1.7175;-.5128,-1.5387,1.788;2.4416,1.3348,-1.582;3.608,-.7573,.1173;3.1379,-.291,.8302;1.6122,.6573,1.8235;1.3608,.8878,.9015;-1.3485,2.9436,-.212;-1.266,2.6552,.721;-1.075,1.6751,2.2951;-.1224,1.4622,2.2841;-1.4805,.895,1.8846;.8697,1.3101,-.7817;.2088,2.0237,-.6642;.3296,.5223,-1.0136;1.4086,-2.4345,-.4218;.6923,-1.8802,-.7881;2.1839,-1.8408,-.3303; 0.5473746 0.3601805 0.3296337 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 4.53D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 738 732 738 738 738 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.60326213215 -1012.64276929967 -0.039507167522 -1012.64295979279 -0.000190493121 -1012.64311592586 -0.000156133067 -1012.64312676919 -0.000010843336 -1012.64312776264 -0.000000993442 -1012.64312778666 -0.000000024022 -1012.64312779794 -0.000000011281 -1012.64312779799 -0.000000000050 -1012.64312780 9 1.009184392442e+03 -4.556989257460e+03 1.464727518980e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2919.800S Tue Aug 1 19:25:22 2023 -24.64639 -24.63812 -24.63398 -19.12127 -19.12095 -19.11848 -19.11810 -19.11733 -19.11608 -19.11516 -19.11207 -19.11108 -6.84329 -1.19192 -1.15175 -1.14480 -1.02206 -1.01353 -1.01096 -1.00865 -1.00227 -1.00065 -0.99830 -0.99006 -0.98558 -0.57288 -0.53576 -0.53243 -0.52735 -0.52524 -0.52401 -0.52067 -0.51966 -0.51595 -0.51191 -0.49380 -0.48962 -0.43342 -0.42419 -0.42242 -0.41228 -0.40839 -0.40741 -0.40527 -0.40424 -0.39691 -0.39187 -0.38543 -0.38026 -0.37726 -0.36597 -0.35232 -0.32543 -0.32122 -0.31942 -0.31821 -0.31789 -0.31634 -0.31503 -0.31183 -0.31067 -0.00318 0.02488 0.02778 0.03160 0.05249 0.06993 0.07549 0.08897 0.09045 0.10762 0.11200 0.12072 0.12808 0.12945 0.13511 0.13809 0.14490 0.15605 0.15833 0.16620 0.16988 0.17301 0.17998 0.18652 0.19179 0.19390 0.20169 0.20623 0.21052 0.21554 0.21690 0.22034 0.22693 0.23234 0.23846 0.24235 0.24515 0.24837 0.25357 0.25594 0.25855 0.26052 0.26231 0.26974 0.27480 0.27898 0.28193 0.28321 0.28759 0.29163 0.29237 0.30360 0.30873 0.31486 0.32455 0.33306 0.35556 0.37220 0.38725 0.38963 0.39503 0.39980 0.41047 0.41893 0.42776 0.44173 0.45239 0.46063 0.46615 0.47715 0.48399 0.48933 0.49208 0.50137 0.50957 0.51698 0.52015 0.52627 0.53678 0.54463 0.55403 0.55950 0.56461 0.56976 0.57257 0.58156 0.58731 0.59340 0.60548 0.61425 0.62230 0.62580 0.63574 0.64085 0.64921 0.65645 0.65720 0.66236 0.67010 0.68001 0.68868 0.70011 0.71126 0.71569 0.73013 0.73843 0.74657 0.75480 0.76347 0.76746 0.78022 0.78476 0.80512 0.82156 0.82628 0.83429 0.84392 0.85872 0.86812 0.87589 0.87869 0.89067 0.89780 0.90295 0.90978 0.92002 0.93333 0.94220 0.94558 0.95758 0.95990 0.97088 0.98092 0.98715 0.98913 0.99481 0.99528 1.00500 1.00806 1.01639 1.02284 1.02438 1.02891 1.03225 1.04669 1.04976 1.05554 1.06489 1.06606 1.07931 1.08293 1.09601 1.10224 1.10881 1.11546 1.11794 1.12585 1.13848 1.14154 1.14669 1.15188 1.16278 1.16989 1.18022 1.18279 1.19227 1.20213 1.21075 1.21918 1.22207 1.22689 1.23851 1.25056 1.25932 1.26892 1.27459 1.27928 1.28613 1.29886 1.30470 1.31047 1.31534 1.32487 1.33886 1.34164 1.35457 1.35549 1.35738 1.37844 1.38317 1.38866 1.39983 1.40165 1.41218 1.42027 1.42535 1.42718 1.44434 1.44860 1.46989 1.47847 1.48065 1.48891 1.50088 1.50638 1.52482 1.53593 1.54040 1.54452 1.56097 1.56799 1.57914 1.58369 1.60787 1.62160 1.62867 1.64078 1.64701 1.66375 1.67501 1.69300 1.69765 1.72690 1.74445 1.75900 1.76502 1.76955 1.78222 1.78440 1.78835 1.82840 1.86591 1.87018 1.87273 1.90141 1.93834 1.96563 1.97119 1.98247 1.99739 2.00151 2.03244 2.05003 2.08283 2.10572 2.12027 2.13860 2.17474 2.18283 2.19331 2.20646 2.21578 2.22204 2.23804 2.24941 2.27059 2.28787 2.29632 2.30882 2.31446 2.33330 2.35050 2.43242 2.53064 2.56543 2.62809 2.67301 2.71164 2.72398 2.72874 2.74602 2.75208 2.75797 2.77985 2.79357 2.80665 2.82305 2.83376 2.83431 2.86191 2.87795 2.89475 2.90350 2.97256 2.99451 3.04832 3.06953 3.10307 3.12142 3.15551 3.16336 3.17690 3.18795 3.20728 3.22480 3.23858 3.24922 3.26187 3.27441 3.28458 3.28839 3.30974 3.32182 3.32707 3.33612 3.34863 3.36712 3.38865 3.40753 3.41847 3.44142 3.44326 3.45588 3.47069 3.47452 3.48638 3.49192 3.49620 3.50319 3.52984 3.53022 3.54057 3.55293 3.56328 3.57867 3.58680 3.59661 3.60007 3.61269 3.62511 3.64413 3.68548 3.73559 3.79835 3.83692 3.88937 3.90990 3.91139 3.94442 3.95331 3.96428 4.00857 4.02481 4.06913 4.09135 4.10697 4.11136 4.12582 4.13567 4.14681 4.15880 4.16685 4.19501 4.20420 4.21110 4.23578 4.24156 4.26366 4.29332 4.30647 4.32145 4.33474 4.33574 4.35870 4.36990 4.37738 4.41188 4.44219 4.46256 4.65112 4.65887 4.66515 4.68094 4.68449 4.70349 4.71012 4.72436 4.73602 4.75313 4.76037 4.76386 4.77929 4.79148 4.80054 4.80800 4.82511 4.84696 4.86217 4.86931 4.88034 4.90197 4.90680 4.91037 4.92196 4.94006 4.95765 4.98729 4.99539 5.01492 5.02054 5.02593 5.03138 5.04443 5.05084 5.05527 5.06743 5.07946 5.08115 5.11865 5.14305 5.14940 5.15466 5.18099 5.19891 5.20564 5.21507 5.22935 5.22963 5.23981 5.26439 5.27109 5.27724 5.28013 5.29754 5.30687 5.31113 5.32485 5.33427 5.33841 5.34262 5.35633 5.37057 5.37164 5.38068 5.39172 5.40831 5.42071 5.42723 5.43284 5.43798 5.45345 5.45918 5.46837 5.47219 5.49402 5.50459 5.52829 5.53687 5.56672 5.58784 5.59574 5.60625 5.61223 5.61636 5.62470 5.63046 5.63692 5.63981 5.66075 5.66472 5.67381 5.68702 5.69767 5.70893 5.73069 5.74597 5.79694 5.80407 5.81906 5.83572 5.84327 5.86746 5.88618 5.89316 5.89547 5.92319 5.96660 5.99429 6.14008 6.42180 6.47854 6.50470 6.52386 6.56010 6.60083 6.65495 6.65847 6.66148 6.66994 6.68151 6.71967 6.73958 6.75365 6.78234 6.86121 6.87868 6.91463 6.94104 6.95475 6.98177 6.99226 7.00381 7.01198 7.01318 7.03586 7.03746 7.04331 7.05241 7.06469 7.08039 7.09043 7.09739 7.12013 7.12440 7.14758 7.16148 7.16943 7.24013 7.32667 7.36911 7.39443 7.42749 7.44922 7.65849 8.05315 8.07819 14.35731 14.36360 14.37285 14.37644 14.37789 14.38012 14.38444 14.38802 14.39269 14.39390 14.39876 14.40263 14.40778 14.41582 14.42752 14.43956 14.44841 14.44983 14.45565 14.46824 14.46859 14.48008 14.48323 14.49767 14.52053 14.56384 14.60034 14.67170 14.68106 14.69452 14.69897 14.70590 14.70945 14.71698 14.73778 14.82384 15.01750 15.07248 15.08047 15.08456 15.09179 15.09606 15.09856 15.10102 15.10339 16.00690 19.34134 19.35394 19.36869 19.37553 19.39375 19.40811 19.41593 19.42724 19.45261 19.49256 19.52787 19.56421 19.60076 19.64156 19.64732 50.02252 50.04050 50.04738 50.05795 50.06407 50.07195 50.07596 50.11831 50.19551 66.99860 67.06534 67.07915 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.361379 -0.525398 -0.538032 -0.529856 -1.029332 0.311105 0.428098 0.419479 0.354735 -0.759378 0.403614 -0.799210 0.290327 0.330092 0.479185 -0.759510 0.339953 -0.906212 0.480268 -0.779248 0.397857 -0.710344 0.355594 0.335211 -0.826940 0.382079 0.490110 -0.894732 0.466957 0.432151 -1.00000 1.9423 3.6792 -3.6362 5.5255 -123.9754 -115.8862 -102.1512 13.9774 -2.2743 -1.7876 -9.9712 -1.8819 11.8531 13.9774 -2.2743 -1.7876 -7.1912 11.6244 -53.9666 28.5438 59.3311 13.2066 -21.2832 -8.8593 -15.5296 1.0134 -2638.5156 -1578.5328 -1112.4658 155.5851 -76.9502 177.8926 -15.0497 73.3345 16.8368 -635.9009 -628.1778 -444.0619 -63.2963 -23.4318 21.8664 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-195 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF17 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6431278 RMSD=6.022e-09 Dipole=0.907243,0.0732317,-1.9741754 Quadrupole=-6.7238894,4.3290067,2.3948827,-4.6901447,-10.966111,-1.6755981 PG=C01 [X(B1F3H17O9)] 0 -1.0602455421 -1.909924764 0.2254849773 0 -1.6398925471 -0.7971315809 0.9199471774 0 -1.3103803576 -3.0835432961 0.9703107931 0 -1.738447904 -2.0339742057 -1.0290073521 0 0.349814983 -1.6500168863 0.0538326104 0 0.7973942334 -2.3969488793 -0.3624680572 0 0.0682617889 2.0534434585 1.2278547985 0 3.3042413825 1.7535493244 -0.1981496992 0 -1.8688887401 -0.5379455628 -2.2431892106 0 -0.1879047734 0.9406320681 2.6877893285 0 0.6683729756 0.4772060601 2.5582060613 0 3.361211157 1.2214569025 -1.9540005581 0 3.4198297698 1.989014403 -2.5360917727 0 -0.8221198976 0.3527996158 2.2490767059 0 2.4067355035 0.9856307447 -1.9362238799 0 3.1119004439 1.9728058059 0.7383106404 0 2.2286842579 2.3795694912 0.7041739729 0 0.2067372072 2.5548630372 0.39652159 0 0.4048542675 1.8674459089 -0.2777064966 0 -1.8304440138 0.3533905552 -2.6266739635 0 -2.1526934557 0.9240508955 -1.8979491746 0 -2.5053395578 1.7112639371 -0.2455090642 0 -1.668377093 2.1796060517 -0.0640390634 0 -2.3866011835 0.8623595788 0.2090945924 0 0.7402870649 0.5940593774 -1.5101007738 0 -0.0676543489 0.5812470381 -2.0641003666 0 0.6619927396 -0.2149483105 -0.9575342252 0 2.1231712376 -0.4032331618 1.8862101217 0 1.5655764817 -0.8484521381 1.2188605233 0 2.5211653642 0.3675114364 1.4286629965