Gaussian 16 GINC-CIBELES2-202 LAMSABHI Optimization acidity/ CONF7 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:-.4199,-1.3812,.6073;-.2399,-.03,.9763;.5658,-2.1491,1.2577;-1.6757,-1.8101,1.0794;-.3201,-1.4683,-.8326;-.5157,-2.3527,-1.16;2.5672,.7984,2.219;2.7669,-.9952,-1.1458;3.4886,-.6586,.8738;-2.072,2.5514,.7948;-1.4104,2.0271,1.257;1.6004,1.6955,-.6031;1.865,.921,-1.1525;-1.6856,2.6823,-.0995;.887,1.3369,-.06;2.209,-.6555,-1.8746;1.3262,-.9998,-1.6523;3.2514,.9764,1.5653;2.7584,1.3412,.8055;3.5221,-1.5346,.4347;2.7403,-1.9877,.768;-3.7136,.4283,.0904;-3.2969,-.3263,.5199;-3.186,1.1978,.3928;-.9999,2.6983,-1.7455;-.0729,2.51,-1.5418;-1.3764,1.8231,-1.9887;-2.1229,.2387,-2.2239;-2.784,.296,-1.5061;-1.4473,-.3526,-1.8476; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228675/Gau-21721.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228675/" 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/ CONF7 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 5 5 7 8 8 9 9 10 10 10 12 12 12 13 14 16 18 20 22 22 22 25 25 27 28 28 2 3 4 5 15 6 17 30 18 16 20 18 20 11 14 24 13 15 19 16 25 17 19 21 23 24 29 26 27 28 29 30 1.4122 1.4087 1.4085 1.446 2.0524 0.9631 1.8978 1.883 0.9629 0.9788 1.8328 1.791 0.9805 0.9624 0.983 1.7985 0.9857 0.9657 1.8575 1.7678 1.7832 0.9733 0.9765 0.9631 0.9631 0.9808 1.8521 0.9676 0.9833 1.7671 0.9776 0.9735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 4 1 1 1 1 6 6 17 11 11 14 13 13 15 2 8 8 13 7 7 9 8 8 9 23 23 24 14 14 26 27 27 29 1 1 1 1 1 1 2 5 5 5 5 5 5 10 10 10 12 12 12 15 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 15 6 17 30 17 30 30 14 24 24 15 19 19 12 13 17 17 9 19 19 9 21 21 24 29 29 26 27 27 29 30 30 108.163 108.5134 107.9972 107.6489 112.2456 112.146 125.1239 112.3195 118.3709 117.3705 104.8353 103.8397 98.061 103.8405 97.0802 98.0679 102.7116 96.0577 87.8938 159.5393 96.6751 102.9514 92.6231 100.8083 103.7979 96.174 96.2662 95.8774 103.7448 104.1564 96.3897 92.969 99.9289 94.1914 104.2236 97.7817 101.5329 102.7727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 16 18 12 10 5 12 10 25 22 5 16 18 12 10 5 12 10 25 22 5 8 9 13 14 17 19 24 27 29 30 8 9 13 14 17 19 24 27 29 30 20 20 16 25 16 18 22 28 28 28 20 20 16 25 16 18 22 28 28 28 1 1 1 1 7 3 1 2 1 10 1 1 1 1 7 3 1 2 1 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.1857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.4057 169.3843 173.5259 166.657 167.4369 175.5987 175.1589 169.421 172.5003 184.4804 176.2064 183.9695 176.8792 181.225 179.982 185.4485 174.9462 186.5376 187.3461 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 6 30 30 1 1 6 6 17 17 11 11 14 14 11 11 24 24 15 15 19 19 13 13 15 15 13 13 17 17 7 7 19 19 13 19 23 23 24 24 14 14 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 12 12 22 22 22 22 25 25 25 25 2 2 2 5 5 5 5 5 5 5 5 5 15 16 16 16 16 16 16 28 28 28 28 28 28 22 22 22 22 25 25 25 25 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 15 15 28 28 28 28 28 28 28 28 15 15 15 6 17 30 6 17 30 6 17 30 12 8 13 8 13 8 13 27 29 27 29 27 29 23 29 23 29 26 27 26 27 8 17 8 17 7 9 7 9 9 21 9 21 8 21 8 21 2 2 27 30 27 30 29 30 29 30 92.4057 -151.0845 -29.2966 -174.6343 62.9361 -54.3889 66.2226 -56.2069 -173.532 -55.118 -177.5475 65.1274 -34.1851 35.558 -60.664 -90.463 173.315 161.3722 65.1502 74.3762 -24.8963 -162.3952 98.3323 -53.6659 -152.9384 4.367 -91.8814 109.0664 12.818 -21.1665 83.5924 -119.3242 -14.5653 -82.1769 20.7978 6.0084 108.9831 -114.7724 -13.7108 -12.3676 88.694 -7.2127 96.8155 -100.109 3.9192 110.1749 13.6157 5.3474 -91.2118 28.1574 -67.5795 -117.2435 -15.1345 -13.0425 89.0665 19.7285 -84.4738 119.9296 15.7273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1064.6551007825 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= 1.83D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 46 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00149 0.00219 0.00301 0.00343 0.00426 0.00504 0.00514 0.00574 0.00710 0.00809 0.00881 0.00958 0.01098 0.01293 0.01399 0.01767 0.02117 0.02246 0.02548 0.02703 0.03363 0.03441 0.03743 0.04329 0.04425 0.04601 0.04693 0.04984 0.05142 0.05260 0.05460 0.05553 0.05784 0.05972 0.06193 0.06315 0.06458 0.06547 0.06634 0.06822 0.06994 0.07151 0.07447 0.07546 0.07732 0.07946 0.08332 0.08415 0.08626 0.08688 0.08939 0.09959 0.10084 0.11134 0.11817 0.13254 0.16208 0.17453 0.19673 0.22960 0.32989 0.40179 0.42851 0.43169 0.45538 0.47365 0.48985 0.49227 0.49667 0.50440 0.50764 0.51385 0.51460 0.52032 0.53362 0.54198 0.54650 0.54800 0.54928 0.54955 0.56497 0.59342 1.17423 -5.45963853e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.70486 2.69567 2.69183 2.72129 3.53087 1.82438 3.46864 3.45408 1.82393 1.84971 3.57787 3.46326 1.85304 1.83075 1.85650 3.51498 1.85886 1.83679 3.49629 3.46615 3.48045 1.85101 1.85300 1.83400 1.83351 1.85258 3.59341 1.84425 1.85788 3.42917 1.84835 1.85122 1.87833 1.88298 1.89610 1.88092 1.96053 1.96175 2.21651 1.94505 2.03483 2.01873 1.85460 1.86768 1.72179 1.79791 1.57801 1.74628 1.78524 1.66717 1.61713 2.90570 1.65249 1.78781 1.58753 1.93395 1.83301 1.66729 1.66517 1.63093 1.83269 1.80548 1.63280 1.58572 1.68654 1.60639 1.82061 1.75113 1.74696 1.78829 2.86716 3.11232 2.86533 2.95158 2.96620 2.95772 2.93162 3.03487 2.87112 3.02556 3.22989 2.97628 3.24141 3.13403 3.10460 3.03625 3.20796 3.05320 3.22441 3.23937 1.53822 -2.71972 -0.58863 -3.11534 1.03493 -0.97716 1.09194 -1.04098 -3.05306 -1.03290 3.11737 1.10528 0.14790 0.61506 -1.03217 -1.55019 3.08576 2.77737 1.13014 1.26704 -0.51044 -2.85998 1.64572 -0.91797 -2.69545 0.08936 -1.53512 1.88172 0.25724 -0.51860 1.30203 -2.11103 -0.29040 -1.28859 0.49809 0.33029 2.11696 -2.61314 -0.67384 -0.82716 1.11214 -0.34449 1.48701 -1.93083 -0.09933 2.41645 0.78496 0.53370 -1.09779 -0.20095 -1.88064 -1.94828 -0.19278 -0.14236 1.61314 0.36479 -1.45209 2.04192 0.22505 -0.00003 -0.00001 0.00003 0.00003 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -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 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -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 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 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 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00003 -0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00004 0.00000 0.00005 -0.00000 -0.00000 0.00000 -0.00001 -0.00004 -0.00002 -0.00000 -0.00000 0.00007 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00003 0.00003 -0.00000 -0.00005 0.00003 0.00000 0.00001 0.00004 -0.00000 0.00000 0.00003 -0.00000 -0.00002 -0.00000 -0.00000 -0.00002 -0.00001 -0.00007 0.00001 -0.00004 -0.00004 -0.00002 -0.00002 -0.00000 -0.00002 -0.00001 -0.00003 -0.00004 -0.00003 -0.00001 -0.00004 0.00001 -0.00000 -0.00003 0.00002 -0.00001 -0.00004 0.00001 0.00019 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00008 -0.00003 -0.00006 -0.00001 -0.00004 0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 -0.00004 -0.00004 0.00003 0.00003 0.00002 0.00002 -0.00013 -0.00006 -0.00013 -0.00006 0.00002 0.00003 0.00003 0.00004 0.00008 0.00008 0.00004 0.00004 -0.00016 -0.00016 -0.00001 0.00001 -0.00001 0.00001 0.00004 0.00004 0.00007 0.00007 -0.00003 -0.00004 0.00004 0.00005 0.00001 -0.00001 0.00008 0.00004 0.00000 -0.00000 0.00016 -0.00033 0.00002 0.00000 -0.00001 0.00003 0.00003 0.00001 -0.00016 -0.00017 0.00016 0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00004 0.00003 -0.00001 0.00021 0.00001 -0.00001 0.00002 0.00004 -0.00005 0.00001 0.00003 -0.00005 0.00016 0.00014 0.00007 -0.00003 -0.00002 -0.00007 -0.00012 0.00002 0.00021 -0.00006 0.00001 -0.00004 0.00012 -0.00018 0.00004 -0.00001 0.00001 0.00039 0.00004 0.00004 0.00010 0.00015 0.00006 -0.00002 -0.00007 0.00008 0.00004 0.00005 -0.00009 -0.00025 0.00005 -0.00003 -0.00018 0.00013 0.00017 0.00001 -0.00014 -0.00007 -0.00003 -0.00019 0.00008 0.00023 0.00025 -0.00024 -0.00004 -0.00000 0.00007 -0.00014 0.00011 0.00010 -0.00017 0.00020 0.00044 0.00048 0.00042 0.00006 -0.00008 0.00005 0.00005 -0.00010 0.00003 0.00004 -0.00010 0.00003 -0.00112 -0.00007 -0.00011 -0.00031 -0.00034 -0.00019 -0.00022 -0.00012 0.00011 -0.00007 0.00016 -0.00018 0.00005 0.00010 0.00017 0.00015 0.00022 0.00020 0.00012 -0.00001 -0.00009 0.00009 0.00008 0.00021 0.00020 -0.00071 -0.00029 -0.00070 -0.00028 -0.00021 -0.00014 -0.00022 -0.00015 0.00061 0.00045 0.00045 0.00029 0.00071 0.00072 -0.00029 -0.00024 -0.00031 -0.00026 0.00017 0.00026 0.00022 0.00031 -0.00002 -0.00004 0.00004 0.00004 0.00003 -0.00001 0.00007 0.00001 0.00000 -0.00000 0.00019 -0.00036 0.00002 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00015 -0.00017 0.00013 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00004 0.00003 -0.00001 0.00025 0.00001 -0.00000 0.00001 0.00003 -0.00005 0.00001 0.00003 -0.00004 0.00019 0.00014 0.00005 -0.00001 0.00001 -0.00007 -0.00016 0.00002 0.00025 -0.00007 0.00001 -0.00003 0.00011 -0.00021 0.00003 -0.00001 0.00001 0.00045 0.00005 0.00005 0.00012 0.00015 0.00008 -0.00002 -0.00006 0.00009 0.00006 0.00008 -0.00009 -0.00031 0.00008 -0.00003 -0.00017 0.00017 0.00017 0.00001 -0.00011 -0.00007 -0.00005 -0.00020 0.00008 0.00021 0.00024 -0.00031 -0.00003 -0.00004 0.00002 -0.00016 0.00009 0.00010 -0.00020 0.00019 0.00041 0.00045 0.00039 0.00005 -0.00012 0.00006 0.00004 -0.00013 0.00005 0.00003 -0.00014 0.00004 -0.00093 -0.00007 -0.00009 -0.00032 -0.00034 -0.00019 -0.00021 -0.00020 0.00008 -0.00012 0.00016 -0.00021 0.00007 0.00012 0.00018 0.00018 0.00023 0.00021 0.00013 -0.00004 -0.00012 0.00012 0.00010 0.00023 0.00022 -0.00084 -0.00035 -0.00083 -0.00034 -0.00019 -0.00011 -0.00019 -0.00011 0.00068 0.00052 0.00049 0.00033 0.00055 0.00056 -0.00030 -0.00023 -0.00032 -0.00025 0.00021 0.00030 0.00029 0.00038 2.70484 2.69564 2.69187 2.72133 3.53090 1.82436 3.46871 3.45408 1.82394 1.84971 3.57805 3.46290 1.85306 1.83075 1.85649 3.51498 1.85889 1.83680 3.49615 3.46599 3.48058 1.85102 1.85301 1.83399 1.83353 1.85258 3.59337 1.84428 1.85787 3.42941 1.84836 1.85122 1.87835 1.88302 1.89605 1.88093 1.96056 1.96171 2.21670 1.94519 2.03488 2.01872 1.85461 1.86761 1.72163 1.79793 1.57826 1.74621 1.78525 1.66714 1.61724 2.90549 1.65252 1.78780 1.58754 1.93440 1.83306 1.66734 1.66529 1.63109 1.83277 1.80546 1.63274 1.58581 1.68661 1.60647 1.82053 1.75082 1.74704 1.78826 2.86699 3.11249 2.86550 2.95159 2.96610 2.95765 2.93157 3.03467 2.87120 3.02577 3.23013 2.97597 3.24139 3.13398 3.10462 3.03609 3.20805 3.05330 3.22422 3.23956 1.53863 -2.71928 -0.58823 -3.11529 1.03480 -0.97710 1.09198 -1.04111 -3.05301 -1.03287 3.11723 1.10533 0.14696 0.61499 -1.03227 -1.55051 3.08542 2.77719 1.12993 1.26684 -0.51036 -2.86011 1.64588 -0.91818 -2.69538 0.08949 -1.53495 1.88190 0.25747 -0.51839 1.30216 -2.11107 -0.29052 -1.28847 0.49819 0.33052 2.11718 -2.61398 -0.67420 -0.82799 1.11179 -0.34468 1.48690 -1.93102 -0.09944 2.41713 0.78549 0.53419 -1.09746 -0.20040 -1.88008 -1.94858 -0.19301 -0.14268 1.61289 0.36500 -1.45179 2.04221 0.22543 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.001749 0.000364 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.721765e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 5 5 7 8 8 9 9 10 10 10 12 12 12 13 14 16 18 20 22 22 22 25 25 27 28 28 2 3 4 5 15 6 17 30 18 16 20 18 20 11 14 24 13 15 19 16 25 17 19 21 23 24 29 26 27 28 29 30 1.4314 1.4265 1.4245 1.44 1.8685 0.9654 1.8355 1.8278 0.9652 0.9788 1.8933 1.8327 0.9806 0.9688 0.9824 1.86 0.9837 0.972 1.8502 1.8342 1.8418 0.9795 0.9806 0.9705 0.9703 0.9803 1.9015 0.9759 0.9831 1.8146 0.9781 0.9796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 4 1 1 1 1 6 6 17 11 11 14 13 13 15 2 8 8 13 7 7 9 8 8 9 23 23 24 14 14 26 27 27 29 1 1 1 1 1 1 2 5 5 5 5 5 5 10 10 10 12 12 12 15 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 15 6 17 30 17 30 30 14 24 24 15 19 19 12 13 17 17 9 19 19 9 21 21 24 29 29 26 27 27 29 30 30 107.6206 107.887 108.6384 107.7686 112.3298 112.3999 126.9965 111.4433 116.5872 115.6649 106.2608 107.0103 98.6511 103.0125 90.4134 100.0545 102.2869 95.5217 92.6549 166.4844 94.6808 102.4341 90.959 110.8072 105.0237 95.5287 95.4071 93.4456 105.0055 103.4463 93.5524 90.8552 96.6317 92.0395 104.3135 100.3323 100.0936 102.4616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 16 18 12 10 5 12 10 25 22 5 16 18 12 10 5 12 10 25 22 8 9 13 14 17 19 24 27 29 30 8 9 13 14 17 19 24 27 29 20 20 16 25 16 18 22 28 28 28 20 20 16 25 16 18 22 28 28 1 1 1 1 7 3 1 2 1 10 1 1 1 1 7 3 1 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 164.2759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.3227 164.1713 169.1128 169.9509 169.4649 167.9692 173.8851 164.5032 173.3515 185.0591 170.5284 185.7194 179.5666 177.8803 173.9643 183.8025 174.9353 184.7453 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 6 30 30 1 1 6 6 17 17 11 11 14 14 11 11 24 24 15 15 19 19 13 13 15 15 13 13 17 17 7 7 19 19 13 19 23 23 24 24 14 14 26 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 12 12 22 22 22 22 25 25 25 2 2 2 5 5 5 5 5 5 5 5 5 15 16 16 16 16 16 16 28 28 28 28 28 28 22 22 22 22 25 25 25 25 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 15 15 28 28 28 28 28 28 28 15 15 15 6 17 30 6 17 30 6 17 30 12 8 13 8 13 8 13 27 29 27 29 27 29 23 29 23 29 26 27 26 27 8 17 8 17 7 9 7 9 9 21 9 21 8 21 8 21 2 2 27 30 27 30 29 30 29 88.1334 -155.8287 -33.7258 -178.4959 59.2969 -55.987 62.5635 -59.6436 -174.9275 -59.1809 178.612 63.3281 8.4739 35.2405 -59.1392 -88.8192 176.8011 159.1318 64.7521 72.5962 -29.2461 -163.8649 94.2928 -52.5956 -154.4379 5.12 -87.9561 107.8148 14.7386 -29.7138 74.6007 -120.9532 -16.6387 -73.8305 28.5384 18.9239 121.2929 -149.7219 -38.6084 -47.3929 63.7207 -19.7376 85.1994 -110.6285 -5.6914 138.4522 44.9751 30.5786 -62.8985 -11.5133 -107.7528 -111.6281 -11.0454 -8.1568 92.426 20.9008 -83.1986 116.9936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0333018966 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:-.4199,-1.3812,.6073;-.2399,-.03,.9763;.5658,-2.1491,1.2577;-1.6757,-1.8102,1.0794;-.3201,-1.4683,-.8326;-.5157,-2.3527,-1.16;2.5672,.7984,2.219;2.7669,-.9952,-1.1458;3.4886,-.6586,.8738;-2.072,2.5514,.7948;-1.4104,2.0271,1.257;1.6004,1.6955,-.6031;1.865,.921,-1.1525;-1.6856,2.6823,-.0995;.887,1.3369,-.06;2.209,-.6555,-1.8747;1.3262,-.9998,-1.6523;3.2514,.9764,1.5653;2.7584,1.3412,.8055;3.5221,-1.5346,.4347;2.7403,-1.9877,.768;-3.7136,.4283,.0904;-3.2969,-.3263,.5199;-3.186,1.1978,.3928;-.9999,2.6983,-1.7455;-.0729,2.51,-1.5418;-1.3764,1.8231,-1.9887;-2.1229,.2387,-2.2239;-2.784,.2961,-1.5061;-1.4473,-.3526,-1.8476; 0.000000 1.412186 0.000000 1.408692 2.284495 0.000000 1.408491 2.289381 2.274065 0.000000 1.446024 2.312385 2.370175 2.368625 0.000000 2.019013 3.167736 2.656415 2.579684 0.963125 0.000000 4.033762 3.179670 3.690178 5.109400 4.773523 5.554407 0.000000 3.657653 3.804649 3.457302 5.035136 3.138681 3.552279 3.818179 0.000000 3.983716 3.782486 3.303282 5.295183 4.251282 4.800098 2.186652 2.170879 0.000000 4.269613 3.170693 5.409907 4.388714 4.677097 5.503877 5.159843 6.305479 6.421134 0.000000 3.608273 2.383412 4.620203 3.850537 4.215790 5.081795 4.272750 5.688327 5.599994 0.962426 0.000000 3.874679 2.976343 4.394764 5.084646 3.708141 4.601700 3.115111 2.982398 3.359785 4.021669 3.554567 0.000000 3.690312 3.141159 4.113736 4.997764 3.253555 4.047827 3.446089 2.117850 3.039295 4.685125 4.213939 0.985710 0.000000 4.314347 3.256415 5.500329 4.644558 4.430496 5.276731 5.197256 5.868855 6.235523 0.982990 1.531393 3.467808 4.100964 0.000000 3.088951 2.052377 3.740581 4.215431 3.150070 4.097623 2.882222 3.186158 3.409190 3.310800 2.736548 0.965684 1.524166 2.903438 0.000000 3.687563 3.809967 3.839590 5.015028 2.853511 3.288636 4.358913 0.978759 3.031730 5.978015 5.486616 2.741169 1.767789 5.427667 3.001684 0.000000 2.881094 3.209819 3.219839 4.138924 1.897810 2.337797 4.445346 1.527159 3.342708 5.490691 5.011547 2.905303 2.056649 5.004057 2.861619 0.973265 0.000000 4.467078 3.680881 4.132262 5.681358 4.947905 5.718492 0.962896 3.386969 1.790953 5.604795 4.788689 2.818694 3.051547 5.482389 2.891770 3.947511 4.238516 0.000000 4.189571 3.301335 4.146584 5.446786 4.478096 5.312968 1.526195 3.044054 2.130090 4.979679 4.248821 1.857540 2.192837 4.729326 2.061832 3.387002 3.684097 0.976520 0.000000 3.948829 4.087752 3.129640 5.244941 4.046334 4.417747 3.088466 1.832785 0.980476 6.936819 6.139342 3.899144 3.360862 6.722226 3.928655 2.798250 3.076289 2.767039 2.998552 0.000000 3.221936 3.571757 2.234774 4.430579 3.492505 3.801595 3.146089 2.155983 1.528960 6.615334 5.795356 4.092086 3.593791 6.492344 3.895333 3.006773 2.972118 3.111701 3.329214 0.963142 0.000000 3.793385 3.614112 5.130236 3.184596 3.995619 4.418545 6.642050 6.749179 7.325785 2.774591 3.036803 5.506888 5.736596 3.037963 4.691874 6.333464 5.520559 7.140563 6.575040 7.505155 6.924546 0.000000 3.065544 3.105134 4.334520 2.267846 3.463374 3.829241 6.208096 6.323916 6.802903 3.139584 3.105030 5.416000 5.567620 3.468662 4.539585 6.013067 5.152253 6.758045 6.287202 6.925813 6.266597 0.963064 0.000000 3.787976 3.244693 5.101639 3.435176 4.101638 4.706127 6.049345 6.527931 6.944686 1.798500 2.141861 4.914238 5.289379 2.167281 4.100464 6.138561 5.419663 6.547127 5.960419 7.243437 6.738702 0.980810 1.533464 0.000000 4.744926 3.928018 5.913360 5.363080 4.319221 5.107751 5.661360 5.309419 6.186742 2.761188 3.103839 3.012014 3.423120 1.783171 2.873036 4.643380 4.369843 5.656857 4.740604 6.566497 6.501161 3.985927 4.422269 3.406279 0.000000 4.458807 3.580591 5.472915 5.301296 4.048558 4.897689 4.903449 4.528526 5.344115 3.075425 3.139349 2.084381 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3.510401 3.390992 3.668913 2.854760 5.957545 5.253153 5.594765 5.201084 3.082466 3.004436 3.232055 3.085181 3.190129 2.181351 0.973503 1.524504 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 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1.526392 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:.111,-1.5533,-.193;.0782,-.335,-.9435;-1.0683,-2.2894,-.5128;1.2312,-2.3118,-.639;.1906,-1.229,1.2078;.2386,-2.0248,1.7522;-3.3626,1.381,-2.2548;-2.6539,-.0823,1.5303;-3.5887,-.144,-.4743;2.2371,1.4133,-1.7861;1.4746,.8158,-1.7978;-1.1484,2.0121,.0336;-1.4671,1.5766,.856;2.0669,1.9736,-.9972;-.7122,1.2793,-.4328;-1.9684,.3241,2.0987;-1.1779,-.2175,1.8959;-3.5631,1.4836,-1.3163;-2.7245,1.7875,-.909;-3.5535,-.9376,.1007;-2.7619,-1.4205,-.1858;3.6546,-.6738,-.5155;2.9571,-1.3457,-.5736;3.2855,.0821,-1.0189;1.5788,2.7431,.6034;.6157,2.6289,.4942;1.8616,1.9501,1.1111;2.4028,.3725,1.8261;2.9877,.0479,1.1125;1.5926,-.1624,1.6951; 0.5897803 0.3740993 0.3116887 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.58D-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= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 -9.72209450e-01 -1.24968437e+00 -5.59384909e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.000738568 0.000751315 -0.007299304 0.001603324 0.010686016 0.001405592 0.009268789 -0.006528833 0.004217469 -0.010889655 -0.001825409 0.002389612 0.000893516 0.001871251 -0.005168242 -0.000273433 -0.001484302 0.000791913 -0.001586680 -0.000282671 0.002982100 0.001551798 -0.000759224 0.001136273 0.000493556 0.001878630 0.000984624 -0.002878316 0.001847415 0.000313569 0.003048576 -0.002613054 0.002213678 0.000720358 0.002592660 -0.001276281 0.000183661 0.000144505 -0.000812027 0.000762343 0.000686151 -0.001741536 -0.003710544 -0.002154368 0.002798386 0.001919530 0.000994758 -0.003030350 -0.004587519 -0.001163926 0.001860124 0.003345446 -0.000231973 0.000570430 -0.001550887 0.001701305 -0.002797040 0.003104955 -0.000953938 -0.001944388 -0.004646039 -0.002291656 0.001508147 -0.002866683 0.000854659 -0.002172930 0.002453591 -0.004451097 0.002129398 0.000592926 0.001892377 0.000801255 -0.001704649 0.002730230 -0.000415079 0.004384792 -0.000671920 0.000936723 -0.000672194 -0.001619127 -0.001128524 -0.001144263 0.001528248 -0.003208759 -0.001869758 0.000065765 0.001440071 0.003314891 -0.003193788 0.002515098 0.010889655 0.003005844 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59587801444 -1012.59587869712 -0.000000682671 -1012.59587869795 -0.000000000838 -1012.59587870484 -0.000000006883 -1012.59587870506 -0.000000000221 -1012.59587870510 -0.000000000042 -1012.59587871 6 1.009317602928e+03 -4.561208473750e+03 1.466330235639e+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) PT38157.400S Tue Aug 1 12:40:12 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.986015 -0.470130 -0.465633 -0.458146 -0.831131 0.317814 0.308644 0.394702 0.417102 -0.707470 0.309586 -0.749772 0.419412 0.399481 0.318259 -0.804674 0.390531 -0.703692 0.389789 -0.735315 0.318927 -0.732011 0.312913 0.403169 -0.796032 0.360402 0.422486 -0.790983 0.380423 0.395332 -1.00000 -24.65080 -24.64321 -24.64292 -19.12409 -19.12365 -19.12098 -19.11803 -19.11689 -19.11552 -19.11223 -19.11171 -19.11116 -6.85676 -1.19965 -1.15826 -1.15288 -1.02305 -1.01664 -1.01270 -1.00924 -1.00423 -1.00176 -0.99988 -0.99076 -0.98765 -0.57946 -0.54047 -0.53195 -0.53065 -0.52457 -0.52407 -0.52018 -0.51917 -0.51557 -0.51283 -0.50019 -0.49401 -0.43613 -0.42950 -0.41965 -0.41563 -0.41238 -0.40854 -0.40623 -0.40102 -0.39977 -0.39372 -0.39238 -0.38283 -0.38145 -0.37002 -0.35659 -0.32471 -0.32037 -0.32000 -0.31822 -0.31702 -0.31564 -0.31449 -0.31152 -0.30913 -0.00384 0.02274 0.02710 0.03172 0.06757 0.07650 0.07990 0.08283 0.08851 0.11265 0.11773 0.12465 0.12899 0.13259 0.13625 0.14105 0.15148 0.15380 0.15899 0.16842 0.17163 0.17649 0.17795 0.17988 0.19159 0.19449 0.20032 0.20561 0.21221 0.21669 0.22226 0.22663 0.23192 0.23793 0.24192 0.24979 0.25024 0.25275 0.25805 0.25926 0.26401 0.26520 0.26941 0.27036 0.27595 0.27904 0.28202 0.28702 0.29232 0.29782 0.30983 0.31577 0.32239 0.33427 0.34362 0.35700 0.36336 0.37773 0.38513 0.40559 0.41744 0.43553 0.45090 0.46162 0.47497 0.48613 0.49339 0.50298 0.50763 0.51286 0.52587 0.52745 0.53455 0.53602 0.54990 0.55363 0.56093 0.56967 0.57169 0.57696 0.58655 0.59244 0.61745 0.61970 0.64277 0.65298 0.66358 0.66810 0.67361 0.68264 0.69321 0.69869 0.70597 0.76857 0.93427 0.96316 0.97226 0.97382 0.97738 0.98258 0.99184 1.00154 1.00750 1.01413 1.02750 1.03940 1.04601 1.05213 1.05762 1.06449 1.06912 1.07204 1.07729 1.08346 1.08528 1.10431 1.10785 1.11424 1.13269 1.15740 1.16932 1.18523 1.22365 1.23480 1.24207 1.26220 1.27135 1.28202 1.29122 1.29559 1.30465 1.31911 1.33649 1.34077 1.35269 1.36245 1.36512 1.37563 1.38013 1.39821 1.40193 1.40459 1.41575 1.42630 1.43435 1.44074 1.44785 1.45200 1.45407 1.47484 1.47867 1.49367 1.50033 1.50756 1.52042 1.52538 1.53439 1.54201 1.55983 1.58389 1.59176 1.60982 1.61936 1.63936 1.64425 1.67327 1.67588 1.69529 1.69715 1.73197 1.74384 1.75519 1.76669 1.77459 1.78721 1.81031 1.84268 1.85050 1.95689 2.02997 2.04853 2.10067 2.13193 2.14846 2.17303 2.22104 2.23500 2.25344 2.26560 2.28265 2.29530 2.30548 2.32440 2.35053 2.37279 2.37867 2.39918 2.41812 2.44547 2.45004 2.48281 2.59703 2.63707 2.65911 2.67853 2.69166 2.70228 2.71442 2.71949 2.73231 2.74072 2.75145 2.77290 2.78017 2.78871 2.79925 2.82302 2.83922 3.07570 3.08806 3.09497 3.10067 3.11021 3.12023 3.12138 3.13379 3.14109 3.14794 3.14969 3.15527 3.16100 3.16574 3.16887 3.18344 3.20965 3.21490 3.24781 3.30564 3.32245 3.33702 3.34768 3.36446 3.38454 3.38675 3.40799 3.52955 3.66641 3.68060 3.71018 3.72549 3.74188 3.76121 3.78579 3.79200 3.80811 3.81894 3.82672 3.83807 3.85599 3.86641 3.87287 3.88959 3.91556 3.92150 3.92679 3.92825 3.94450 3.94841 3.95398 3.95969 3.97568 3.97852 4.09762 4.21029 4.23596 4.35914 4.65291 4.67028 5.01641 5.02520 5.04241 5.04600 5.06104 5.06549 5.09273 5.18486 5.18752 5.32036 5.34329 5.35269 5.40623 5.41904 5.43574 5.45009 5.47562 5.51288 5.57568 5.67839 5.68548 5.69478 5.70378 5.70894 5.73377 5.74921 5.77743 6.33689 6.34877 6.41441 6.42027 6.44380 6.46786 6.54777 6.66761 6.67443 14.55371 49.88068 49.90561 49.91821 49.91842 49.92424 49.93709 49.95622 49.95909 49.97840 66.83255 66.85125 66.86521 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 1.000793 -0.489294 -0.446554 -0.455440 -0.789982 0.327762 0.318038 0.369215 0.417751 -0.712717 0.315779 -0.739085 0.389205 0.388577 0.316995 -0.790146 0.398620 -0.736843 0.406024 -0.746791 0.318316 -0.726690 0.321059 0.381865 -0.809798 0.392546 0.406771 -0.777757 0.364100 0.387681 -1.00000 -1.04396271e+00 -1.13731432e+00 -7.56384066e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6535 -2.8908 -1.9225 4.3696 -146.8887 -112.5397 -96.6032 -7.8888 10.4721 -10.5291 -28.2115 6.1375 22.0740 -7.8888 10.4721 -10.5291 6.1572 -56.6144 -44.8838 -10.7049 -6.6458 -18.5642 -33.7688 -23.6416 14.7101 0.2817 -3561.4651 -1530.4357 -829.5041 26.1544 78.6668 -76.6609 -65.2489 104.5979 -34.0809 -805.6758 -638.2551 -346.4305 6.7636 0.8940 -52.8186 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5958787 4.708E-9 1.385E-5 -18.35094,6.1335547,12.2173853,11.870278,2.8058453,10.5235577 C01 [X(B1F3H17O9)] 0.6829304 -1.0309818 1.1942116 0.000030012 0.000034433 0.000066397 0.000008883 -0.000025491 -0.000025347 -0.000011159 0.000005510 -0.000010176 -0.000031664 -0.000005350 -0.000001400 -0.000000943 -0.000015921 -0.000016976 -0.000000434 0.000007832 -0.000007300 0.000001744 0.000006724 0.000003295 0.000002929 -0.000016344 -0.000002277 0.000006399 0.000012548 0.000005271 0.000003061 0.000014196 0.000006786 0.000008822 -0.000000285 0.000002729 0.000010709 0.000003193 0.000000250 0.000007728 -0.000017458 -0.000012474 0.000001361 -0.000000120 0.000000001 -0.000017890 0.000000222 0.000017629 -0.000004975 0.000015720 0.000004533 -0.000002361 -0.000010165 -0.000010733 0.000010355 -0.000033384 0.000005937 -0.000009683 0.000002143 -0.000013308 -0.000008930 -0.000010380 -0.000018087 -0.000009296 -0.000006896 0.000012318 -0.000007273 0.000018024 -0.000011197 0.000007547 -0.000005251 0.000005538 -0.000002212 0.000003765 0.000001941 -0.000012411 0.000019411 -0.000006271 0.000023319 -0.000009013 -0.000000812 0.000005590 0.000000543 0.000004210 -0.000003045 -0.000004543 -0.000013174 -0.000007623 0.000005398 0.000010993 0.000001440 0.000010937 0.000001705 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:-.5075,-1.336,.5236;-.2607,.0229,.8994;.4375,-2.153,1.2124;-1.8071,-1.6891,.9876;-.3866,-1.4471,-.9071;-.5688,-2.3462,-1.2079;3.354,1.3561,2.1875;2.6627,-1.0289,-1.0995;3.378,-.6541,.9606;-2.0238,2.3291,.88;-1.4237,1.6278,1.1745;1.555,1.6734,-.4959;1.8357,.9539,-1.1052;-1.6604,2.5767,.0015;.9223,1.2177,.0845;2.1421,-.6911,-1.8565;1.2333,-.9805,-1.6333;3.6545,1.1256,1.2998;2.9477,1.4468,.7008;3.2115,-1.5629,.6321;2.3079,-1.7718,.9178;-3.767,.2699,.0429;-3.2511,-.4739,.3922;-3.2793,1.0569,.3651;-.8692,2.7093,-1.6564;.0282,2.4495,-1.3741;-1.2814,1.8696,-1.9591;-2.1068,.2854,-2.2784;-2.8112,.3148,-1.6004;-1.4565,-.3301,-1.881; Gaussian 16 GINC-CIBELES2-202 LAMSABHI Optimization acidity/ CONF7 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:-.5075,-1.336,.5236;-.2607,.0229,.8994;.4375,-2.153,1.2124;-1.8071,-1.6891,.9876;-.3866,-1.4471,-.9071;-.5688,-2.3462,-1.2079;3.354,1.3561,2.1875;2.6627,-1.0289,-1.0995;3.378,-.6541,.9606;-2.0238,2.3291,.88;-1.4237,1.6278,1.1745;1.555,1.6734,-.4959;1.8357,.9539,-1.1052;-1.6604,2.5767,.0015;.9223,1.2177,.0845;2.1421,-.6911,-1.8565;1.2333,-.9805,-1.6333;3.6545,1.1256,1.2998;2.9477,1.4468,.7008;3.2115,-1.5629,.6321;2.3079,-1.7718,.9178;-3.767,.2699,.0429;-3.2511,-.4739,.3922;-3.2793,1.0569,.3651;-.8692,2.7093,-1.6564;.0282,2.4495,-1.3741;-1.2814,1.8696,-1.9591;-2.1068,.2854,-2.2784;-2.8112,.3148,-1.6004;-1.4565,-.3301,-1.881; Optimization acidity/ CONF7 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/CONF7/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 5 5 7 8 8 9 9 10 10 10 12 12 12 13 14 16 18 20 22 22 22 25 25 27 28 28 2 3 4 5 15 6 17 30 18 16 20 18 20 11 14 24 13 15 19 16 25 17 19 21 23 24 29 26 27 28 29 30 1.4314 1.4265 1.4245 1.44 1.8685 0.9654 1.8355 1.8278 0.9652 0.9788 1.8933 1.8327 0.9806 0.9688 0.9824 1.86 0.9837 0.972 1.8502 1.8342 1.8418 0.9795 0.9806 0.9705 0.9703 0.9803 1.9015 0.9759 0.9831 1.8146 0.9781 0.9796 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 4 1 1 1 1 6 6 17 11 11 14 13 13 15 2 8 8 13 7 7 9 8 8 9 23 23 24 14 14 26 27 27 29 1 1 1 1 1 1 2 5 5 5 5 5 5 10 10 10 12 12 12 15 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 15 6 17 30 17 30 30 14 24 24 15 19 19 12 13 17 17 9 19 19 9 21 21 24 29 29 26 27 27 29 30 30 107.6206 107.887 108.6384 107.7686 112.3298 112.3999 126.9965 111.4433 116.5872 115.6649 106.2608 107.0103 98.6511 103.0125 90.4134 100.0545 102.2869 95.5217 92.6549 166.4844 94.6808 102.4341 90.959 110.8072 105.0237 95.5287 95.4071 93.4456 105.0055 103.4463 93.5524 90.8552 96.6317 92.0395 104.3135 100.3323 100.0936 102.4616 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 16 18 12 10 5 12 10 25 22 5 16 18 12 10 5 12 10 25 22 5 8 9 13 14 17 19 24 27 29 30 8 9 13 14 17 19 24 27 29 30 20 20 16 25 16 18 22 28 28 28 20 20 16 25 16 18 22 28 28 28 1 1 1 1 7 3 1 2 1 10 1 1 1 1 7 3 1 2 1 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 164.2759 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.3227 164.1713 169.1128 169.9509 169.4649 167.9692 173.8851 164.5032 173.3515 185.0591 170.5284 185.7194 179.5666 177.8803 173.9643 183.8025 174.9353 184.7453 185.6023 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 6 30 30 1 1 6 6 17 17 11 11 14 14 11 11 24 24 15 15 19 19 13 13 15 15 13 13 17 17 7 7 19 19 13 19 23 23 24 24 14 14 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 12 12 22 22 22 22 25 25 25 25 2 2 2 5 5 5 5 5 5 5 5 5 15 16 16 16 16 16 16 28 28 28 28 28 28 22 22 22 22 25 25 25 25 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 15 15 28 28 28 28 28 28 28 28 15 15 15 6 17 30 6 17 30 6 17 30 12 8 13 8 13 8 13 27 29 27 29 27 29 23 29 23 29 26 27 26 27 8 17 8 17 7 9 7 9 9 21 9 21 8 21 8 21 2 2 27 30 27 30 29 30 29 30 88.1334 -155.8287 -33.7258 -178.4959 59.2969 -55.987 62.5635 -59.6436 -174.9275 -59.1809 178.612 63.3281 8.4739 35.2405 -59.1392 -88.8192 176.8011 159.1318 64.7521 72.5962 -29.2461 -163.8649 94.2928 -52.5956 -154.4379 5.12 -87.9561 107.8148 14.7386 -29.7138 74.6007 -120.9532 -16.6387 -73.8305 28.5384 18.9239 121.2929 -149.7219 -38.6084 -47.3929 63.7207 -19.7376 85.1994 -110.6285 -5.6914 138.4522 44.9751 30.5786 -62.8985 -11.5133 -107.7528 -111.6281 -11.0454 -8.1568 92.426 20.9008 -83.1986 116.9936 12.8942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00099 0.00132 0.00179 0.00206 0.00258 0.00282 0.00335 0.00362 0.00364 0.00441 0.00500 0.00545 0.00567 0.00678 0.00711 0.00742 0.00762 0.00908 0.00943 0.00970 0.00987 0.01045 0.01073 0.01093 0.01161 0.01165 0.01198 0.01347 0.01392 0.01432 0.01515 0.01610 0.01714 0.01777 0.01813 0.01825 0.01851 0.02088 0.02160 0.02280 0.02633 0.02723 0.02757 0.03136 0.04098 0.05228 0.05288 0.05841 0.06278 0.06392 0.06579 0.06751 0.06937 0.07167 0.08379 0.10459 0.11597 0.13045 0.15499 0.17542 0.21850 0.23092 0.28699 0.37547 0.41645 0.43141 0.44513 0.44657 0.45031 0.45304 0.45767 0.45913 0.46723 0.47422 0.47722 0.49516 0.49777 0.50038 0.50988 0.52244 0.52642 0.56145 1.10204 Angle between quadratic step and forces= 71.74 degrees. 1 2 3 0.00070678 0.00000185 0.00000000 0.00000206 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.70486 2.69567 2.69183 2.72129 3.53087 1.82438 3.46864 3.45408 1.82393 1.84971 3.57787 3.46326 1.85304 1.83075 1.85650 3.51498 1.85886 1.83679 3.49629 3.46615 3.48045 1.85101 1.85300 1.83400 1.83351 1.85258 3.59341 1.84425 1.85788 3.42917 1.84835 1.85122 1.87833 1.88298 1.89610 1.88092 1.96053 1.96175 2.21651 1.94505 2.03483 2.01873 1.85460 1.86768 1.72179 1.79791 1.57801 1.74628 1.78524 1.66717 1.61713 2.90570 1.65249 1.78781 1.58753 1.93395 1.83301 1.66729 1.66517 1.63093 1.83269 1.80548 1.63280 1.58572 1.68654 1.60639 1.82061 1.75113 1.74696 1.78829 2.86716 3.11232 2.86533 2.95158 2.96620 2.95772 2.93162 3.03487 2.87112 3.02556 3.22989 2.97628 3.24141 3.13403 3.10460 3.03625 3.20796 3.05320 3.22441 3.23937 1.53822 -2.71972 -0.58863 -3.11534 1.03493 -0.97716 1.09194 -1.04098 -3.05306 -1.03290 3.11737 1.10528 0.14790 0.61506 -1.03217 -1.55019 3.08576 2.77737 1.13014 1.26704 -0.51044 -2.85998 1.64572 -0.91797 -2.69545 0.08936 -1.53512 1.88172 0.25724 -0.51860 1.30203 -2.11103 -0.29040 -1.28859 0.49809 0.33029 2.11696 -2.61314 -0.67384 -0.82716 1.11214 -0.34449 1.48701 -1.93083 -0.09933 2.41645 0.78496 0.53370 -1.09779 -0.20095 -1.88064 -1.94828 -0.19278 -0.14236 1.61314 0.36479 -1.45209 2.04192 0.22505 -0.00003 -0.00001 0.00003 0.00003 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -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 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -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 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 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 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00022 -0.00010 0.00018 0.00014 0.00033 -0.00002 0.00018 0.00063 0.00001 0.00005 -0.00057 -0.00077 0.00005 0.00001 -0.00001 0.00081 0.00012 0.00002 -0.00050 -0.00149 0.00038 -0.00000 0.00006 0.00001 0.00005 -0.00003 -0.00085 0.00005 -0.00001 0.00052 0.00005 -0.00002 0.00010 0.00009 -0.00006 0.00001 0.00001 -0.00013 0.00122 0.00016 0.00051 -0.00019 0.00034 0.00031 -0.00122 0.00001 0.00004 -0.00059 0.00006 -0.00014 0.00019 -0.00141 0.00025 -0.00010 0.00070 0.00231 0.00001 0.00015 0.00042 0.00109 0.00003 -0.00005 -0.00001 0.00058 0.00011 0.00009 -0.00009 -0.00039 -0.00003 -0.00001 -0.00000 0.00009 0.00100 0.00023 -0.00113 -0.00024 -0.00029 0.00005 0.00035 0.00017 0.00061 -0.00073 -0.00018 0.00009 -0.00032 0.00009 0.00022 0.00012 -0.00004 0.00057 0.00071 0.00081 0.00067 -0.00029 -0.00128 0.00011 -0.00038 -0.00138 0.00002 -0.00030 -0.00130 0.00010 -0.00255 0.00129 0.00098 0.00059 0.00028 0.00049 0.00018 -0.00055 -0.00015 -0.00038 0.00002 -0.00040 0.00000 0.00039 0.00034 0.00041 0.00036 -0.00031 -0.00039 -0.00031 -0.00039 0.00030 0.00019 0.00052 0.00042 -0.00232 0.00016 -0.00226 0.00022 -0.00041 -0.00031 -0.00110 -0.00100 0.00075 -0.00041 0.00021 -0.00095 0.00247 0.00256 -0.00021 -0.00024 -0.00027 -0.00030 0.00020 0.00029 0.00035 0.00045 -0.00022 -0.00010 0.00018 0.00014 0.00033 -0.00002 0.00018 0.00063 0.00001 0.00005 -0.00057 -0.00077 0.00005 0.00001 -0.00001 0.00081 0.00012 0.00002 -0.00050 -0.00149 0.00038 -0.00000 0.00006 0.00001 0.00005 -0.00003 -0.00085 0.00005 -0.00001 0.00052 0.00005 -0.00002 0.00010 0.00009 -0.00006 0.00001 0.00001 -0.00013 0.00122 0.00016 0.00051 -0.00019 0.00034 0.00031 -0.00121 0.00001 0.00004 -0.00059 0.00006 -0.00014 0.00019 -0.00141 0.00025 -0.00010 0.00070 0.00231 0.00001 0.00015 0.00042 0.00109 0.00003 -0.00005 -0.00001 0.00058 0.00011 0.00009 -0.00009 -0.00039 -0.00003 -0.00001 -0.00000 0.00009 0.00100 0.00023 -0.00113 -0.00024 -0.00029 0.00005 0.00035 0.00017 0.00061 -0.00073 -0.00018 0.00009 -0.00032 0.00009 0.00022 0.00012 -0.00004 0.00057 0.00071 0.00081 0.00067 -0.00029 -0.00128 0.00011 -0.00038 -0.00138 0.00002 -0.00030 -0.00130 0.00010 -0.00255 0.00129 0.00098 0.00059 0.00028 0.00049 0.00018 -0.00055 -0.00015 -0.00038 0.00002 -0.00040 0.00000 0.00039 0.00034 0.00041 0.00036 -0.00031 -0.00039 -0.00031 -0.00039 0.00029 0.00019 0.00052 0.00042 -0.00232 0.00016 -0.00226 0.00022 -0.00041 -0.00031 -0.00110 -0.00100 0.00075 -0.00041 0.00021 -0.00095 0.00247 0.00256 -0.00021 -0.00024 -0.00027 -0.00030 0.00020 0.00029 0.00035 0.00045 2.70464 2.69558 2.69201 2.72143 3.53120 1.82436 3.46882 3.45470 1.82394 1.84976 3.57730 3.46249 1.85309 1.83076 1.85649 3.51579 1.85898 1.83681 3.49579 3.46466 3.48083 1.85101 1.85306 1.83401 1.83356 1.85255 3.59256 1.84430 1.85786 3.42969 1.84840 1.85121 1.87844 1.88307 1.89603 1.88092 1.96053 1.96162 2.21772 1.94521 2.03534 2.01855 1.85494 1.86799 1.72057 1.79792 1.57805 1.74569 1.78530 1.66703 1.61732 2.90429 1.65274 1.78771 1.58823 1.93626 1.83302 1.66744 1.66559 1.63203 1.83272 1.80543 1.63279 1.58631 1.68665 1.60648 1.82052 1.75074 1.74693 1.78828 2.86715 3.11241 2.86633 2.95181 2.96507 2.95748 2.93132 3.03492 2.87147 3.02572 3.23050 2.97556 3.24123 3.13412 3.10428 3.03634 3.20818 3.05332 3.22437 3.23995 1.53892 -2.71891 -0.58795 -3.11563 1.03364 -0.97704 1.09155 -1.04235 -3.05304 -1.03321 3.11607 1.10539 0.14535 0.61635 -1.03119 -1.54960 3.08604 2.77786 1.13032 1.26649 -0.51059 -2.86036 1.64574 -0.91836 -2.69545 0.08975 -1.53478 1.88213 0.25760 -0.51891 1.30164 -2.11134 -0.29079 -1.28829 0.49828 0.33081 2.11738 -2.61546 -0.67368 -0.82942 1.11235 -0.34490 1.48670 -1.93193 -0.10033 2.41719 0.78455 0.53391 -1.09874 -0.19848 -1.87808 -1.94848 -0.19302 -0.14263 1.61284 0.36499 -1.45180 2.04228 0.22549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.003562 0.000706 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.125639e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1072.9892948208 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) -0.0342606758 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.431350 0.000000 1.426489 2.306468 0.000000 1.424457 2.308743 2.303075 0.000000 1.440046 2.332381 2.381081 2.380373 0.000000 2.005557 3.185605 2.628303 2.604852 0.965418 0.000000 4.992751 4.062396 4.665886 6.111554 5.605970 6.373755 0.000000 3.574705 3.694299 3.399944 4.977031 3.083807 3.491330 4.119589 0.000000 3.969002 3.701651 3.310054 5.287508 4.276585 4.810706 2.355202 2.212719 0.000000 3.982333 2.902975 5.124156 4.025468 4.487011 5.322958 5.619364 6.095658 6.171311 0.000000 3.169792 2.001022 4.214258 3.344303 3.855344 4.711617 4.891485 5.378429 5.320640 0.968790 0.000000 3.788060 2.822683 4.336777 4.981048 3.698099 4.601514 3.246253 2.982189 3.295720 3.889809 3.415361 0.000000 3.658878 3.046332 4.120543 4.963457 3.277641 4.084489 3.648145 2.148358 3.038359 4.552779 4.034207 0.983665 0.000000 4.112350 3.047529 5.313892 4.380822 4.317324 5.185475 5.604720 5.735981 6.061630 0.982416 1.527186 3.376686 4.010120 0.000000 2.959500 1.868457 3.587276 4.088422 3.130128 4.073705 3.217936 3.078634 3.209604 3.247673 2.619147 0.971988 1.522922 2.919609 0.000000 3.619482 3.725280 3.802682 4.967978 2.804825 3.241731 4.691885 0.978824 3.076446 5.827841 5.222893 2.790395 1.834210 5.346895 2.983066 0.000000 2.794443 3.106992 3.178997 4.076198 1.835527 2.300777 4.955441 1.526573 3.381523 5.279999 4.663337 2.905189 2.093779 4.868252 2.807103 0.979515 0.000000 4.897326 4.087154 4.594042 6.152180 5.274377 6.014790 0.965184 3.373719 1.832677 5.819567 5.104479 2.816455 3.020101 5.660302 2.991663 3.943263 4.347502 0.000000 4.440022 3.515788 4.418265 5.703056 4.698667 5.513236 1.543939 3.074337 2.160205 5.052335 4.400687 1.850159 2.177367 4.795830 2.129424 3.429169 3.778788 0.980564 0.000000 3.727480 3.826535 2.894820 5.032803 3.915185 4.276672 3.310654 1.893326 0.980586 6.528173 5.653317 3.806525 3.353366 6.424122 3.643069 2.845418 3.063415 2.805331 3.022028 0.000000 2.876012 3.133468 1.931379 4.116414 3.270448 3.622720 3.534154 2.178863 1.547978 5.965012 5.054466 3.799260 3.427087 5.957858 3.398701 2.981962 2.879116 3.217738 3.288737 0.970510 0.000000 3.665334 3.617868 4.991609 2.927693 3.908680 4.317029 7.515909 6.658288 7.262742 2.824851 2.935275 5.530260 5.759947 3.124309 4.784356 6.280801 5.419988 7.575669 6.848760 7.239211 6.468244 0.000000 2.878920 3.073565 4.134991 1.978991 3.292541 3.641504 7.085229 6.124233 6.655908 3.098533 2.892911 5.338373 5.491558 3.462608 4.513755 5.847253 4.946660 7.146301 6.496919 6.558144 5.732646 0.970252 0.000000 3.665221 3.235173 4.983518 3.177305 4.031838 4.626166 6.885597 6.465433 6.899365 1.860046 2.103408 4.948855 5.323102 2.250103 4.214001 6.114030 5.339242 6.996794 6.248175 7.004607 6.286707 0.980344 1.531283 0.000000 4.609497 3.757509 5.794709 5.216915 4.250849 5.084159 5.868774 5.172818 6.016597 2.812618 3.080706 2.880360 3.271353 1.841774 2.909469 4.546447 4.246803 5.631219 4.660343 6.335650 6.066306 4.151570 4.472466 3.553175 0.000000 4.268277 3.337754 5.295282 5.106278 3.946318 4.835507 4.994218 4.372072 5.128772 3.050584 3.046040 1.924772 2.361414 2.181685 2.108162 3.816322 3.644748 4.696006 3.719436 5.500673 5.316857 4.600231 4.734975 3.987887 0.975936 0.000000 4.127792 3.552898 5.403150 4.650143 3.592760 4.341048 6.240635 4.969496 6.050093 2.970278 3.146102 3.197577 3.359204 2.118394 3.075335 4.276435 3.814824 5.961268 5.013887 6.219513 5.866788 3.570059 3.860111 3.170746 0.983145 1.547078 0.000000 3.610792 3.684446 4.960309 3.828174 2.800210 3.230548 7.135234 5.085769 6.438686 3.762775 3.767082 4.302589 4.167382 3.263019 3.953231 4.380030 3.629723 6.833845 5.981001 6.338087 5.825557 2.853893 3.002984 2.992901 2.791707 3.171598 1.814637 0.000000 3.541672 3.583142 4.955356 3.423636 3.076299 3.501856 7.310426 5.658570 6.767809 3.290774 3.368815 4.704126 4.716736 3.001105 4.194406 5.060852 4.246959 7.132521 6.304080 6.691956 6.074520 1.901549 2.187672 2.152350 3.083478 3.559485 2.210493 0.978104 0.000000 2.773924 3.047190 4.059474 3.193532 1.827818 2.303345 6.522133 4.250495 5.617148 3.875093 3.629185 3.873204 3.617985 3.469224 3.452266 3.616737 2.778376 6.193462 5.405609 5.442958 4.907400 3.065933 2.899812 3.207984 3.103780 3.191801 2.208091 0.979625 1.526392 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:.111,-1.5533,-.193;.0782,-.335,-.9435;-1.0683,-2.2894,-.5128;1.2312,-2.3118,-.639;.1906,-1.229,1.2078;.2386,-2.0248,1.7522;-3.3626,1.381,-2.2548;-2.6539,-.0823,1.5303;-3.5887,-.144,-.4743;2.2371,1.4133,-1.7861;1.4746,.8158,-1.7978;-1.1484,2.0121,.0336;-1.4671,1.5766,.856;2.0669,1.9736,-.9972;-.7122,1.2793,-.4328;-1.9684,.3241,2.0987;-1.1779,-.2175,1.8959;-3.5631,1.4836,-1.3163;-2.7245,1.7875,-.909;-3.5535,-.9376,.1007;-2.7619,-1.4205,-.1858;3.6546,-.6738,-.5155;2.9571,-1.3457,-.5736;3.2855,.0821,-1.0189;1.5788,2.7431,.6034;.6157,2.6289,.4942;1.8616,1.9501,1.1111;2.4028,.3725,1.8261;2.9877,.0479,1.1125;1.5926,-.1624,1.6951; 0.5897803 0.3740993 0.3116887 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= 1.58D-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= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59587870507 -1012.59587871 1 1.009317607452e+03 -4.561208499483e+03 1.466330256849e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.56D+01 1.15D+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= 2.35D+00 1.62D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 3.11D-02 1.97D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.24D-04 9.12D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.23D-07 5.03D-05. 65 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 2.57D-10 1.70D-06. 9 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.23D-13 4.18D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 2.65D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 527 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.891 -0.982 119.535 1.216 -1.095 116.738 112.409 -0.613 112.187 0.692 -0.698 109.030 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9727.800S Tue Aug 1 13:00:29 2023 -24.65080 -24.64321 -24.64292 -19.12409 -19.12365 -19.12098 -19.11803 -19.11689 -19.11552 -19.11223 -19.11171 -19.11116 -6.85676 -1.19965 -1.15826 -1.15288 -1.02305 -1.01664 -1.01270 -1.00924 -1.00423 -1.00176 -0.99988 -0.99076 -0.98765 -0.57946 -0.54047 -0.53195 -0.53065 -0.52457 -0.52407 -0.52018 -0.51917 -0.51557 -0.51283 -0.50019 -0.49401 -0.43613 -0.42950 -0.41965 -0.41563 -0.41238 -0.40854 -0.40623 -0.40102 -0.39977 -0.39372 -0.39238 -0.38283 -0.38145 -0.37002 -0.35659 -0.32471 -0.32037 -0.32000 -0.31822 -0.31702 -0.31564 -0.31449 -0.31152 -0.30913 -0.00384 0.02274 0.02710 0.03172 0.06757 0.07650 0.07990 0.08283 0.08851 0.11265 0.11773 0.12465 0.12899 0.13259 0.13625 0.14105 0.15148 0.15380 0.15899 0.16842 0.17163 0.17649 0.17795 0.17988 0.19159 0.19449 0.20032 0.20561 0.21221 0.21669 0.22226 0.22663 0.23192 0.23793 0.24192 0.24979 0.25024 0.25275 0.25805 0.25926 0.26401 0.26520 0.26941 0.27036 0.27595 0.27904 0.28202 0.28702 0.29232 0.29782 0.30983 0.31577 0.32239 0.33427 0.34362 0.35700 0.36336 0.37773 0.38513 0.40559 0.41744 0.43553 0.45090 0.46162 0.47497 0.48613 0.49339 0.50298 0.50763 0.51286 0.52587 0.52745 0.53455 0.53602 0.54990 0.55363 0.56093 0.56967 0.57169 0.57696 0.58655 0.59244 0.61745 0.61970 0.64277 0.65298 0.66358 0.66810 0.67361 0.68264 0.69321 0.69869 0.70597 0.76857 0.93427 0.96316 0.97226 0.97382 0.97738 0.98258 0.99184 1.00154 1.00750 1.01413 1.02750 1.03940 1.04601 1.05213 1.05762 1.06449 1.06912 1.07204 1.07729 1.08346 1.08528 1.10431 1.10785 1.11424 1.13269 1.15740 1.16932 1.18523 1.22365 1.23480 1.24207 1.26220 1.27135 1.28202 1.29122 1.29559 1.30465 1.31911 1.33649 1.34077 1.35269 1.36245 1.36512 1.37563 1.38013 1.39821 1.40193 1.40459 1.41575 1.42630 1.43435 1.44074 1.44785 1.45200 1.45407 1.47484 1.47867 1.49367 1.50033 1.50756 1.52042 1.52538 1.53439 1.54201 1.55983 1.58389 1.59176 1.60982 1.61936 1.63936 1.64425 1.67327 1.67588 1.69529 1.69715 1.73197 1.74384 1.75519 1.76669 1.77459 1.78721 1.81031 1.84268 1.85050 1.95689 2.02997 2.04853 2.10067 2.13193 2.14846 2.17303 2.22104 2.23500 2.25344 2.26560 2.28265 2.29530 2.30548 2.32440 2.35053 2.37279 2.37867 2.39918 2.41812 2.44547 2.45004 2.48281 2.59703 2.63707 2.65911 2.67853 2.69166 2.70228 2.71442 2.71949 2.73231 2.74072 2.75145 2.77290 2.78017 2.78871 2.79925 2.82302 2.83922 3.07570 3.08806 3.09497 3.10067 3.11021 3.12023 3.12138 3.13379 3.14109 3.14794 3.14969 3.15527 3.16100 3.16574 3.16887 3.18344 3.20965 3.21490 3.24781 3.30564 3.32245 3.33702 3.34768 3.36446 3.38454 3.38675 3.40799 3.52955 3.66641 3.68060 3.71018 3.72549 3.74188 3.76121 3.78579 3.79200 3.80811 3.81894 3.82672 3.83807 3.85599 3.86641 3.87287 3.88959 3.91556 3.92150 3.92679 3.92825 3.94450 3.94841 3.95398 3.95969 3.97568 3.97852 4.09762 4.21029 4.23596 4.35914 4.65291 4.67028 5.01641 5.02520 5.04241 5.04600 5.06104 5.06549 5.09273 5.18486 5.18752 5.32036 5.34329 5.35269 5.40623 5.41904 5.43574 5.45009 5.47562 5.51288 5.57568 5.67839 5.68548 5.69478 5.70378 5.70894 5.73377 5.74921 5.77743 6.33689 6.34877 6.41441 6.42027 6.44380 6.46786 6.54777 6.66761 6.67443 14.55371 49.88068 49.90561 49.91821 49.91842 49.92424 49.93709 49.95622 49.95909 49.97840 66.83255 66.85125 66.86521 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 1.000793 -0.489294 -0.446554 -0.455440 -0.789982 0.327762 0.318038 0.369216 0.417751 -0.712717 0.315779 -0.739085 0.389205 0.388577 0.316995 -0.790146 0.398620 -0.736843 0.406024 -0.746791 0.318316 -0.726690 0.321059 0.381865 -0.809798 0.392546 0.406771 -0.777757 0.364100 0.387681 -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 1.000793 -0.489294 -0.446554 -0.455440 -0.462221 -0.008361 -0.032886 -0.022310 -0.012780 -0.010725 -0.023766 -0.010481 -0.025976 -1.00000 -1.04396273e+00 -1.13731453e+00 -7.56384219e-01 1.19891232e+02 -9.81976392e-01 1.19534672e+02 1.21598982e+00 -1.09520153e+00 1.16737750e+02 -13.5991 -7.4372 0.0008 0.0010 0.0013 12.8333 29.1259 38.0180 47.8175 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 29.1094 37.9214 47.8028 50.9418 59.0848 66.6607 70.7513 80.2722 85.1697 110.6315 118.7728 137.8064 140.5097 154.8061 165.7456 171.1975 184.3949 185.1143 188.6646 201.3059 208.5226 213.7324 218.4716 225.1945 248.6495 321.9011 350.1296 369.5869 387.9514 392.9337 416.3805 422.5578 433.3365 455.9760 486.6511 489.4702 507.1851 509.6687 516.1942 521.0353 559.0191 566.6429 581.7648 588.5062 613.6456 663.8900 681.8900 717.6224 726.3934 729.5477 740.5880 773.9265 776.5346 868.3626 872.0881 878.9232 938.2724 1032.3536 1125.3005 1619.9160 1632.3032 1648.8904 1652.7706 1654.9463 1657.3994 1662.3811 1670.7222 3402.0199 3414.4307 3456.2261 3463.9133 3495.6013 3498.2625 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-0.0016956 -0.0140597 -1.140701 -0.0642559 -0.013307 -0.0491671 -0.9387417 0.5714387 0.0147513 -0.2345633 -0.0109031 0.38837 0.052639 -0.189059 0.0309485 0.6585182 0.6046723 -0.2205432 0.1898504 -0.2009841 0.605265 -0.1436222 0.1538251 -0.1174025 0.4743776 120.0350982|1.2202517|119.4114363|1.4213225|0.0777705|116.7171192 0.000029995 0.000034401 0.000066372 0.000008889 -0.000025457 -0.000025332 -0.000011149 0.000005500 -0.000010166 -0.000031669 -0.000005350 -0.000001397 -0.000000941 -0.000015919 -0.000016985 -0.000000432 0.000007838 -0.000007296 0.000001745 0.000006723 0.000003297 0.000002943 -0.000016353 -0.000002251 0.000006396 0.000012536 0.000005269 0.000003077 0.000014182 0.000006770 0.000008811 -0.000000268 0.000002724 0.000010705 0.000003178 0.000000254 0.000007721 -0.000017447 -0.000012467 0.000001353 -0.000000127 0.000000024 -0.000017879 0.000000230 0.000017620 -0.000004958 0.000015731 0.000004500 -0.000002392 -0.000010171 -0.000010722 0.000010368 -0.000033381 0.000005943 -0.000009696 0.000002143 -0.000013317 -0.000008944 -0.000010371 -0.000018085 -0.000009281 -0.000006893 0.000012314 -0.000007301 0.000018019 -0.000011209 0.000007560 -0.000005267 0.000005543 -0.000002195 0.000003789 0.000001949 -0.000012414 0.000019426 -0.000006277 0.000023329 -0.000009017 -0.000000807 0.000005584 0.000000532 0.000004208 -0.000003049 -0.000004538 -0.000013179 -0.000007623 0.000005399 0.000010994 0.000001446 0.000010933 0.000001710 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:-.5075,-1.336,.5236;-.2607,.0229,.8994;.4375,-2.153,1.2124;-1.8071,-1.6891,.9876;-.3866,-1.4471,-.9071;-.5688,-2.3462,-1.2079;3.354,1.3561,2.1875;2.6627,-1.0289,-1.0995;3.378,-.6541,.9606;-2.0238,2.3291,.88;-1.4237,1.6278,1.1745;1.555,1.6734,-.4959;1.8357,.9539,-1.1052;-1.6604,2.5767,.0015;.9223,1.2177,.0845;2.1421,-.6911,-1.8565;1.2333,-.9805,-1.6333;3.6545,1.1256,1.2998;2.9477,1.4468,.7008;3.2115,-1.5629,.6321;2.3079,-1.7718,.9178;-3.767,.2699,.0429;-3.2511,-.4739,.3922;-3.2793,1.0569,.3651;-.8692,2.7093,-1.6564;.0282,2.4495,-1.3741;-1.2814,1.8696,-1.9591;-2.1068,.2854,-2.2784;-2.8112,.3148,-1.6004;-1.4565,-.3301,-1.881; 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:-.5075,-1.336,.5236;-.2607,.0229,.8994;.4375,-2.153,1.2124;-1.8071,-1.6891,.9876;-.3866,-1.4471,-.9071;-.5688,-2.3462,-1.2079;3.354,1.3561,2.1875;2.6627,-1.0289,-1.0995;3.378,-.6541,.9606;-2.0238,2.3291,.88;-1.4237,1.6278,1.1745;1.555,1.6734,-.4959;1.8357,.9539,-1.1052;-1.6604,2.5767,.0015;.9223,1.2177,.0845;2.1421,-.6911,-1.8565;1.2333,-.9805,-1.6333;3.6545,1.1256,1.2998;2.9477,1.4468,.7008;3.2115,-1.5629,.6321;2.3079,-1.7718,.9178;-3.767,.2699,.0429;-3.2511,-.4739,.3922;-3.2793,1.0569,.3651;-.8692,2.7093,-1.6564;.0282,2.4495,-1.3741;-1.2814,1.8696,-1.9591;-2.1068,.2854,-2.2784;-2.8112,.3148,-1.6004;-1.4565,-.3301,-1.881; 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/ CONF7 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 1072.9892948208 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) -0.0342606758 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.431350 0.000000 1.426489 2.306468 0.000000 1.424457 2.308743 2.303075 0.000000 1.440046 2.332381 2.381081 2.380373 0.000000 2.005557 3.185605 2.628303 2.604852 0.965418 0.000000 4.992751 4.062396 4.665886 6.111554 5.605970 6.373755 0.000000 3.574705 3.694299 3.399944 4.977031 3.083807 3.491330 4.119589 0.000000 3.969002 3.701651 3.310054 5.287508 4.276585 4.810706 2.355202 2.212719 0.000000 3.982333 2.902975 5.124156 4.025468 4.487011 5.322958 5.619364 6.095658 6.171311 0.000000 3.169792 2.001022 4.214258 3.344303 3.855344 4.711617 4.891485 5.378429 5.320640 0.968790 0.000000 3.788060 2.822683 4.336777 4.981048 3.698099 4.601514 3.246253 2.982189 3.295720 3.889809 3.415361 0.000000 3.658878 3.046332 4.120543 4.963457 3.277641 4.084489 3.648145 2.148358 3.038359 4.552779 4.034207 0.983665 0.000000 4.112350 3.047529 5.313892 4.380822 4.317324 5.185475 5.604720 5.735981 6.061630 0.982416 1.527186 3.376686 4.010120 0.000000 2.959500 1.868457 3.587276 4.088422 3.130128 4.073705 3.217936 3.078634 3.209604 3.247673 2.619147 0.971988 1.522922 2.919609 0.000000 3.619482 3.725280 3.802682 4.967978 2.804825 3.241731 4.691885 0.978824 3.076446 5.827841 5.222893 2.790395 1.834210 5.346895 2.983066 0.000000 2.794443 3.106992 3.178997 4.076198 1.835527 2.300777 4.955441 1.526573 3.381523 5.279999 4.663337 2.905189 2.093779 4.868252 2.807103 0.979515 0.000000 4.897326 4.087154 4.594042 6.152180 5.274377 6.014790 0.965184 3.373719 1.832677 5.819567 5.104479 2.816455 3.020101 5.660302 2.991663 3.943263 4.347502 0.000000 4.440022 3.515788 4.418265 5.703056 4.698667 5.513236 1.543939 3.074337 2.160205 5.052335 4.400687 1.850159 2.177367 4.795830 2.129424 3.429169 3.778788 0.980564 0.000000 3.727480 3.826535 2.894820 5.032803 3.915185 4.276672 3.310654 1.893326 0.980586 6.528173 5.653317 3.806525 3.353366 6.424122 3.643069 2.845418 3.063415 2.805331 3.022028 0.000000 2.876012 3.133468 1.931379 4.116414 3.270448 3.622720 3.534154 2.178863 1.547978 5.965012 5.054466 3.799260 3.427087 5.957858 3.398701 2.981962 2.879116 3.217738 3.288737 0.970510 0.000000 3.665334 3.617868 4.991609 2.927693 3.908680 4.317029 7.515909 6.658288 7.262742 2.824851 2.935275 5.530260 5.759947 3.124309 4.784356 6.280801 5.419988 7.575669 6.848760 7.239211 6.468244 0.000000 2.878920 3.073565 4.134991 1.978991 3.292541 3.641504 7.085229 6.124233 6.655908 3.098533 2.892911 5.338373 5.491558 3.462608 4.513755 5.847253 4.946660 7.146301 6.496919 6.558144 5.732646 0.970252 0.000000 3.665221 3.235173 4.983518 3.177305 4.031838 4.626166 6.885597 6.465433 6.899365 1.860046 2.103408 4.948855 5.323102 2.250103 4.214001 6.114030 5.339242 6.996794 6.248175 7.004607 6.286707 0.980344 1.531283 0.000000 4.609497 3.757509 5.794709 5.216915 4.250849 5.084159 5.868774 5.172818 6.016597 2.812618 3.080706 2.880360 3.271353 1.841774 2.909469 4.546447 4.246803 5.631219 4.660343 6.335650 6.066306 4.151570 4.472466 3.553175 0.000000 4.268277 3.337754 5.295282 5.106278 3.946318 4.835507 4.994218 4.372072 5.128772 3.050584 3.046040 1.924772 2.361414 2.181685 2.108162 3.816322 3.644748 4.696006 3.719436 5.500673 5.316857 4.600231 4.734975 3.987887 0.975936 0.000000 4.127792 3.552898 5.403150 4.650143 3.592760 4.341048 6.240635 4.969496 6.050093 2.970278 3.146102 3.197577 3.359204 2.118394 3.075335 4.276435 3.814824 5.961268 5.013887 6.219513 5.866788 3.570059 3.860111 3.170746 0.983145 1.547078 0.000000 3.610792 3.684446 4.960309 3.828174 2.800210 3.230548 7.135234 5.085769 6.438686 3.762775 3.767082 4.302589 4.167382 3.263019 3.953231 4.380030 3.629723 6.833845 5.981001 6.338087 5.825557 2.853893 3.002984 2.992901 2.791707 3.171598 1.814637 0.000000 3.541672 3.583142 4.955356 3.423636 3.076299 3.501856 7.310426 5.658570 6.767809 3.290774 3.368815 4.704126 4.716736 3.001105 4.194406 5.060852 4.246959 7.132521 6.304080 6.691956 6.074520 1.901549 2.187672 2.152350 3.083478 3.559485 2.210493 0.978104 0.000000 2.773924 3.047190 4.059474 3.193532 1.827818 2.303345 6.522133 4.250495 5.617148 3.875093 3.629185 3.873204 3.617985 3.469224 3.452266 3.616737 2.778376 6.193462 5.405609 5.442958 4.907400 3.065933 2.899812 3.207984 3.103780 3.191801 2.208091 0.979625 1.526392 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:.111,-1.5533,-.193;.0782,-.335,-.9435;-1.0683,-2.2894,-.5128;1.2312,-2.3118,-.639;.1906,-1.229,1.2078;.2386,-2.0248,1.7522;-3.3626,1.381,-2.2548;-2.6539,-.0823,1.5303;-3.5887,-.144,-.4743;2.2371,1.4133,-1.7861;1.4746,.8158,-1.7978;-1.1484,2.0121,.0336;-1.4671,1.5766,.856;2.0669,1.9736,-.9972;-.7122,1.2793,-.4328;-1.9684,.3241,2.0987;-1.1779,-.2175,1.8959;-3.5631,1.4836,-1.3163;-2.7245,1.7875,-.909;-3.5535,-.9376,.1007;-2.7619,-1.4205,-.1858;3.6546,-.6738,-.5155;2.9571,-1.3457,-.5736;3.2855,.0821,-1.0189;1.5788,2.7431,.6034;.6157,2.6289,.4942;1.8616,1.9501,1.1111;2.4028,.3725,1.8261;2.9877,.0479,1.1125;1.5926,-.1624,1.6951; 0.5897803 0.3740993 0.3116887 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= 1.58D-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= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59587870505 -1012.59587871 1 1.009317601077e+03 -4.561208497605e+03 1.466330261345e+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. PT125.600S Tue Aug 1 13:00:46 2023 -24.65080 -24.64321 -24.64292 -19.12409 -19.12365 -19.12098 -19.11803 -19.11689 -19.11552 -19.11223 -19.11171 -19.11116 -6.85676 -1.19965 -1.15826 -1.15288 -1.02305 -1.01664 -1.01270 -1.00924 -1.00423 -1.00176 -0.99988 -0.99076 -0.98765 -0.57946 -0.54047 -0.53195 -0.53065 -0.52457 -0.52407 -0.52018 -0.51917 -0.51557 -0.51283 -0.50019 -0.49401 -0.43613 -0.42950 -0.41965 -0.41563 -0.41238 -0.40854 -0.40623 -0.40102 -0.39977 -0.39372 -0.39238 -0.38283 -0.38145 -0.37002 -0.35659 -0.32471 -0.32037 -0.32000 -0.31822 -0.31702 -0.31564 -0.31449 -0.31152 -0.30913 -0.00384 0.02274 0.02710 0.03172 0.06757 0.07650 0.07990 0.08283 0.08851 0.11265 0.11773 0.12465 0.12899 0.13259 0.13625 0.14105 0.15148 0.15380 0.15899 0.16842 0.17163 0.17649 0.17795 0.17988 0.19159 0.19449 0.20032 0.20561 0.21221 0.21669 0.22226 0.22663 0.23192 0.23793 0.24192 0.24979 0.25024 0.25275 0.25805 0.25926 0.26401 0.26520 0.26941 0.27036 0.27595 0.27904 0.28202 0.28702 0.29232 0.29782 0.30983 0.31577 0.32239 0.33427 0.34362 0.35700 0.36336 0.37773 0.38513 0.40559 0.41744 0.43553 0.45090 0.46162 0.47497 0.48613 0.49339 0.50298 0.50763 0.51286 0.52587 0.52745 0.53455 0.53602 0.54990 0.55363 0.56093 0.56967 0.57169 0.57696 0.58655 0.59244 0.61745 0.61970 0.64277 0.65298 0.66358 0.66810 0.67361 0.68264 0.69321 0.69869 0.70597 0.76857 0.93427 0.96316 0.97226 0.97382 0.97738 0.98258 0.99184 1.00154 1.00750 1.01413 1.02750 1.03940 1.04601 1.05213 1.05762 1.06449 1.06912 1.07204 1.07729 1.08346 1.08528 1.10431 1.10785 1.11424 1.13269 1.15740 1.16932 1.18523 1.22365 1.23480 1.24207 1.26220 1.27135 1.28202 1.29122 1.29559 1.30465 1.31911 1.33649 1.34077 1.35269 1.36245 1.36512 1.37563 1.38013 1.39821 1.40193 1.40459 1.41575 1.42630 1.43435 1.44074 1.44785 1.45200 1.45407 1.47484 1.47867 1.49367 1.50033 1.50756 1.52042 1.52538 1.53439 1.54201 1.55983 1.58389 1.59176 1.60982 1.61936 1.63936 1.64425 1.67327 1.67588 1.69529 1.69715 1.73197 1.74384 1.75519 1.76669 1.77459 1.78721 1.81031 1.84268 1.85050 1.95689 2.02997 2.04853 2.10067 2.13193 2.14846 2.17303 2.22104 2.23500 2.25344 2.26560 2.28265 2.29530 2.30548 2.32440 2.35053 2.37279 2.37867 2.39918 2.41812 2.44547 2.45004 2.48281 2.59703 2.63707 2.65911 2.67853 2.69166 2.70228 2.71442 2.71949 2.73231 2.74072 2.75145 2.77290 2.78017 2.78871 2.79925 2.82302 2.83922 3.07570 3.08806 3.09497 3.10067 3.11021 3.12023 3.12138 3.13379 3.14109 3.14794 3.14969 3.15527 3.16100 3.16574 3.16887 3.18344 3.20965 3.21490 3.24781 3.30564 3.32245 3.33702 3.34768 3.36446 3.38454 3.38675 3.40799 3.52955 3.66641 3.68060 3.71018 3.72549 3.74188 3.76121 3.78579 3.79200 3.80811 3.81894 3.82672 3.83807 3.85599 3.86641 3.87287 3.88959 3.91556 3.92150 3.92679 3.92825 3.94450 3.94841 3.95398 3.95969 3.97568 3.97852 4.09762 4.21029 4.23596 4.35914 4.65291 4.67028 5.01641 5.02520 5.04241 5.04600 5.06104 5.06549 5.09273 5.18486 5.18751 5.32036 5.34329 5.35269 5.40623 5.41904 5.43574 5.45009 5.47562 5.51288 5.57568 5.67839 5.68548 5.69478 5.70378 5.70894 5.73377 5.74921 5.77743 6.33689 6.34877 6.41441 6.42027 6.44380 6.46786 6.54777 6.66761 6.67443 14.55371 49.88068 49.90561 49.91821 49.91842 49.92424 49.93709 49.95622 49.95909 49.97840 66.83255 66.85125 66.86521 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 1.000793 -0.489293 -0.446554 -0.455440 -0.789982 0.327762 0.318038 0.369215 0.417751 -0.712717 0.315779 -0.739085 0.389205 0.388577 0.316995 -0.790145 0.398620 -0.736843 0.406024 -0.746791 0.318316 -0.726690 0.321059 0.381865 -0.809797 0.392546 0.406771 -0.777756 0.364100 0.387681 -1.00000 -2.6535 -2.8908 -1.9225 4.3696 -146.8887 -112.5397 -96.6032 -7.8888 10.4721 -10.5291 -28.2115 6.1375 22.0740 -7.8888 10.4721 -10.5291 6.1572 -56.6144 -44.8838 -10.7049 -6.6458 -18.5642 -33.7688 -23.6416 14.7101 0.2817 -3561.4651 -1530.4357 -829.5041 26.1544 78.6668 -76.6609 -65.2490 104.5979 -34.0809 -805.6758 -638.2551 -346.4305 6.7636 0.8940 -52.8186 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-202 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF7 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5958787 RMSD=1.100e-09 Dipole=0.6829304,-1.0309818,1.1942116 Quadrupole=-18.3509398,6.1335539,12.2173859,11.8702781,2.8058457,10.5235573 PG=C01 [X(B1F3H17O9)] 0 -0.5074785589 -1.3360170804 0.5235826611 0 -0.2606994207 0.0228927606 0.8993844444 0 0.4375232312 -2.1529535123 1.2123905761 0 -1.8071337939 -1.6891413654 0.9875629138 0 -0.3865947625 -1.4470915113 -0.9070756669 0 -0.5688192868 -2.3461554755 -1.2079243492 0 3.3540200568 1.3561207932 2.1875483013 0 2.6626580141 -1.0288922457 -1.0995088225 0 3.3780055866 -0.65408491 0.9605698405 0 -2.0237983843 2.3290517245 0.8799826544 0 -1.4236873988 1.627844356 1.1744821549 0 1.5549718969 1.6733568004 -0.49590946 0 1.8357358441 0.9539365245 -1.1051741942 0 -1.6603789328 2.576741847 0.0015078157 0 0.9223101832 1.2177188072 0.0845168785 0 2.1420730936 -0.6910745321 -1.8564542613 0 1.2332816689 -0.9804919048 -1.6333293269 0 3.6544760249 1.1255825872 1.2997650313 0 2.9476864778 1.4468272308 0.7008028343 0 3.2115095116 -1.5628782427 0.6320525479 0 2.3078602331 -1.7717608881 0.9178434129 0 -3.7670326651 0.2698810467 0.0428860125 0 -3.2511423099 -0.4739110955 0.3921988954 0 -3.2792636055 1.056873398 0.3650654674 0 -0.8692082238 2.7092694811 -1.6563877018 0 0.0281697431 2.4494794887 -1.3741220764 0 -1.2814150163 1.8696072958 -1.9590888259 0 -2.1068248951 0.28541241 -2.2783583817 0 -2.81119005 0.3148163234 -1.6003526511 0 -1.456526033 -0.3301452168 -1.8810347392 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:-.5075,-1.336,.5236;-.2607,.0229,.8994;.4375,-2.153,1.2124;-1.8071,-1.6891,.9876;-.3866,-1.4471,-.9071;-.5688,-2.3462,-1.2079;3.354,1.3561,2.1875;2.6627,-1.0289,-1.0995;3.378,-.6541,.9606;-2.0238,2.3291,.88;-1.4237,1.6278,1.1745;1.555,1.6734,-.4959;1.8357,.9539,-1.1052;-1.6604,2.5767,.0015;.9223,1.2177,.0845;2.1421,-.6911,-1.8565;1.2333,-.9805,-1.6333;3.6545,1.1256,1.2998;2.9477,1.4468,.7008;3.2115,-1.5629,.6321;2.3079,-1.7718,.9178;-3.767,.2699,.0429;-3.2511,-.4739,.3922;-3.2793,1.0569,.3651;-.8692,2.7093,-1.6564;.0282,2.4495,-1.3741;-1.2814,1.8696,-1.9591;-2.1068,.2854,-2.2784;-2.8112,.3148,-1.6004;-1.4565,-.3301,-1.881; 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/ CONF7 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 1072.9892948208 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) -0.0342606758 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.431350 0.000000 1.426489 2.306468 0.000000 1.424457 2.308743 2.303075 0.000000 1.440046 2.332381 2.381081 2.380373 0.000000 2.005557 3.185605 2.628303 2.604852 0.965418 0.000000 4.992751 4.062396 4.665886 6.111554 5.605970 6.373755 0.000000 3.574705 3.694299 3.399944 4.977031 3.083807 3.491330 4.119589 0.000000 3.969002 3.701651 3.310054 5.287508 4.276585 4.810706 2.355202 2.212719 0.000000 3.982333 2.902975 5.124156 4.025468 4.487011 5.322958 5.619364 6.095658 6.171311 0.000000 3.169792 2.001022 4.214258 3.344303 3.855344 4.711617 4.891485 5.378429 5.320640 0.968790 0.000000 3.788060 2.822683 4.336777 4.981048 3.698099 4.601514 3.246253 2.982189 3.295720 3.889809 3.415361 0.000000 3.658878 3.046332 4.120543 4.963457 3.277641 4.084489 3.648145 2.148358 3.038359 4.552779 4.034207 0.983665 0.000000 4.112350 3.047529 5.313892 4.380822 4.317324 5.185475 5.604720 5.735981 6.061630 0.982416 1.527186 3.376686 4.010120 0.000000 2.959500 1.868457 3.587276 4.088422 3.130128 4.073705 3.217936 3.078634 3.209604 3.247673 2.619147 0.971988 1.522922 2.919609 0.000000 3.619482 3.725280 3.802682 4.967978 2.804825 3.241731 4.691885 0.978824 3.076446 5.827841 5.222893 2.790395 1.834210 5.346895 2.983066 0.000000 2.794443 3.106992 3.178997 4.076198 1.835527 2.300777 4.955441 1.526573 3.381523 5.279999 4.663337 2.905189 2.093779 4.868252 2.807103 0.979515 0.000000 4.897326 4.087154 4.594042 6.152180 5.274377 6.014790 0.965184 3.373719 1.832677 5.819567 5.104479 2.816455 3.020101 5.660302 2.991663 3.943263 4.347502 0.000000 4.440022 3.515788 4.418265 5.703056 4.698667 5.513236 1.543939 3.074337 2.160205 5.052335 4.400687 1.850159 2.177367 4.795830 2.129424 3.429169 3.778788 0.980564 0.000000 3.727480 3.826535 2.894820 5.032803 3.915185 4.276672 3.310654 1.893326 0.980586 6.528173 5.653317 3.806525 3.353366 6.424122 3.643069 2.845418 3.063415 2.805331 3.022028 0.000000 2.876012 3.133468 1.931379 4.116414 3.270448 3.622720 3.534154 2.178863 1.547978 5.965012 5.054466 3.799260 3.427087 5.957858 3.398701 2.981962 2.879116 3.217738 3.288737 0.970510 0.000000 3.665334 3.617868 4.991609 2.927693 3.908680 4.317029 7.515909 6.658288 7.262742 2.824851 2.935275 5.530260 5.759947 3.124309 4.784356 6.280801 5.419988 7.575669 6.848760 7.239211 6.468244 0.000000 2.878920 3.073565 4.134991 1.978991 3.292541 3.641504 7.085229 6.124233 6.655908 3.098533 2.892911 5.338373 5.491558 3.462608 4.513755 5.847253 4.946660 7.146301 6.496919 6.558144 5.732646 0.970252 0.000000 3.665221 3.235173 4.983518 3.177305 4.031838 4.626166 6.885597 6.465433 6.899365 1.860046 2.103408 4.948855 5.323102 2.250103 4.214001 6.114030 5.339242 6.996794 6.248175 7.004607 6.286707 0.980344 1.531283 0.000000 4.609497 3.757509 5.794709 5.216915 4.250849 5.084159 5.868774 5.172818 6.016597 2.812618 3.080706 2.880360 3.271353 1.841774 2.909469 4.546447 4.246803 5.631219 4.660343 6.335650 6.066306 4.151570 4.472466 3.553175 0.000000 4.268277 3.337754 5.295282 5.106278 3.946318 4.835507 4.994218 4.372072 5.128772 3.050584 3.046040 1.924772 2.361414 2.181685 2.108162 3.816322 3.644748 4.696006 3.719436 5.500673 5.316857 4.600231 4.734975 3.987887 0.975936 0.000000 4.127792 3.552898 5.403150 4.650143 3.592760 4.341048 6.240635 4.969496 6.050093 2.970278 3.146102 3.197577 3.359204 2.118394 3.075335 4.276435 3.814824 5.961268 5.013887 6.219513 5.866788 3.570059 3.860111 3.170746 0.983145 1.547078 0.000000 3.610792 3.684446 4.960309 3.828174 2.800210 3.230548 7.135234 5.085769 6.438686 3.762775 3.767082 4.302589 4.167382 3.263019 3.953231 4.380030 3.629723 6.833845 5.981001 6.338087 5.825557 2.853893 3.002984 2.992901 2.791707 3.171598 1.814637 0.000000 3.541672 3.583142 4.955356 3.423636 3.076299 3.501856 7.310426 5.658570 6.767809 3.290774 3.368815 4.704126 4.716736 3.001105 4.194406 5.060852 4.246959 7.132521 6.304080 6.691956 6.074520 1.901549 2.187672 2.152350 3.083478 3.559485 2.210493 0.978104 0.000000 2.773924 3.047190 4.059474 3.193532 1.827818 2.303345 6.522133 4.250495 5.617148 3.875093 3.629185 3.873204 3.617985 3.469224 3.452266 3.616737 2.778376 6.193462 5.405609 5.442958 4.907400 3.065933 2.899812 3.207984 3.103780 3.191801 2.208091 0.979625 1.526392 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:.111,-1.5533,-.193;.0782,-.335,-.9435;-1.0683,-2.2894,-.5128;1.2312,-2.3118,-.639;.1906,-1.229,1.2078;.2386,-2.0248,1.7522;-3.3626,1.381,-2.2548;-2.6539,-.0823,1.5303;-3.5887,-.144,-.4743;2.2371,1.4133,-1.7861;1.4746,.8158,-1.7978;-1.1484,2.0121,.0336;-1.4671,1.5766,.856;2.0669,1.9736,-.9972;-.7122,1.2793,-.4328;-1.9684,.3241,2.0987;-1.1779,-.2175,1.8959;-3.5631,1.4836,-1.3163;-2.7245,1.7875,-.909;-3.5535,-.9376,.1007;-2.7619,-1.4205,-.1858;3.6546,-.6738,-.5155;2.9571,-1.3457,-.5736;3.2855,.0821,-1.0189;1.5788,2.7431,.6034;.6157,2.6289,.4942;1.8616,1.9501,1.1111;2.4028,.3725,1.8261;2.9877,.0479,1.1125;1.5926,-.1624,1.6951; 0.5897803 0.3740993 0.3116887 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= 1.58D-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= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59587870505 -1012.59587871 1 1.009317601077e+03 -4.561208497605e+03 1.466330261345e+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. PT4158.800S Tue Aug 1 13:10:38 2023 -24.65080 -24.64321 -24.64292 -19.12409 -19.12365 -19.12098 -19.11803 -19.11689 -19.11552 -19.11223 -19.11171 -19.11116 -6.85676 -1.19965 -1.15826 -1.15288 -1.02305 -1.01664 -1.01270 -1.00924 -1.00423 -1.00176 -0.99988 -0.99076 -0.98765 -0.57946 -0.54047 -0.53195 -0.53065 -0.52457 -0.52407 -0.52018 -0.51917 -0.51557 -0.51283 -0.50019 -0.49401 -0.43613 -0.42950 -0.41965 -0.41563 -0.41238 -0.40854 -0.40623 -0.40102 -0.39977 -0.39372 -0.39238 -0.38283 -0.38145 -0.37002 -0.35659 -0.32471 -0.32037 -0.32000 -0.31822 -0.31702 -0.31564 -0.31449 -0.31152 -0.30913 -0.00384 0.02274 0.02710 0.03172 0.06757 0.07650 0.07990 0.08283 0.08851 0.11265 0.11773 0.12465 0.12899 0.13259 0.13625 0.14105 0.15148 0.15380 0.15899 0.16842 0.17163 0.17649 0.17795 0.17988 0.19159 0.19449 0.20032 0.20561 0.21221 0.21669 0.22226 0.22663 0.23192 0.23793 0.24192 0.24979 0.25024 0.25275 0.25805 0.25926 0.26401 0.26520 0.26941 0.27036 0.27595 0.27904 0.28202 0.28702 0.29232 0.29782 0.30983 0.31577 0.32239 0.33427 0.34362 0.35700 0.36336 0.37773 0.38513 0.40559 0.41744 0.43553 0.45090 0.46162 0.47497 0.48613 0.49339 0.50298 0.50763 0.51286 0.52587 0.52745 0.53455 0.53602 0.54990 0.55363 0.56093 0.56967 0.57169 0.57696 0.58655 0.59244 0.61745 0.61970 0.64277 0.65298 0.66358 0.66810 0.67361 0.68264 0.69321 0.69869 0.70597 0.76857 0.93427 0.96316 0.97226 0.97382 0.97738 0.98258 0.99184 1.00154 1.00750 1.01413 1.02750 1.03940 1.04601 1.05213 1.05762 1.06449 1.06912 1.07204 1.07729 1.08346 1.08528 1.10431 1.10785 1.11424 1.13269 1.15740 1.16932 1.18523 1.22365 1.23480 1.24207 1.26220 1.27135 1.28202 1.29122 1.29559 1.30465 1.31911 1.33649 1.34077 1.35269 1.36245 1.36512 1.37563 1.38013 1.39821 1.40193 1.40459 1.41575 1.42630 1.43435 1.44074 1.44785 1.45200 1.45407 1.47484 1.47867 1.49367 1.50033 1.50756 1.52042 1.52538 1.53439 1.54201 1.55983 1.58389 1.59176 1.60982 1.61936 1.63936 1.64425 1.67327 1.67588 1.69529 1.69715 1.73197 1.74384 1.75519 1.76669 1.77459 1.78721 1.81031 1.84268 1.85050 1.95689 2.02997 2.04853 2.10067 2.13193 2.14846 2.17303 2.22104 2.23500 2.25344 2.26560 2.28265 2.29530 2.30548 2.32440 2.35053 2.37279 2.37867 2.39918 2.41812 2.44547 2.45004 2.48281 2.59703 2.63707 2.65911 2.67853 2.69166 2.70228 2.71442 2.71949 2.73231 2.74072 2.75145 2.77290 2.78017 2.78871 2.79925 2.82302 2.83922 3.07570 3.08806 3.09497 3.10067 3.11021 3.12023 3.12138 3.13379 3.14109 3.14794 3.14969 3.15527 3.16100 3.16574 3.16887 3.18344 3.20965 3.21490 3.24781 3.30564 3.32245 3.33702 3.34768 3.36446 3.38454 3.38675 3.40799 3.52955 3.66641 3.68060 3.71018 3.72549 3.74188 3.76121 3.78579 3.79200 3.80811 3.81894 3.82672 3.83807 3.85599 3.86641 3.87287 3.88959 3.91556 3.92150 3.92679 3.92825 3.94450 3.94841 3.95398 3.95969 3.97568 3.97852 4.09762 4.21029 4.23596 4.35914 4.65291 4.67028 5.01641 5.02520 5.04241 5.04600 5.06104 5.06549 5.09273 5.18486 5.18751 5.32036 5.34329 5.35269 5.40623 5.41904 5.43574 5.45009 5.47562 5.51288 5.57568 5.67839 5.68548 5.69478 5.70378 5.70894 5.73377 5.74921 5.77743 6.33689 6.34877 6.41441 6.42027 6.44380 6.46786 6.54777 6.66761 6.67443 14.55371 49.88068 49.90561 49.91821 49.91842 49.92424 49.93709 49.95622 49.95909 49.97840 66.83255 66.85125 66.86521 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 1.000793 -0.489293 -0.446554 -0.455440 -0.789982 0.327762 0.318038 0.369215 0.417751 -0.712717 0.315779 -0.739085 0.389205 0.388577 0.316995 -0.790145 0.398620 -0.736843 0.406024 -0.746791 0.318316 -0.726690 0.321059 0.381865 -0.809797 0.392546 0.406771 -0.777756 0.364100 0.387681 -1.00000 -2.6535 -2.8908 -1.9225 4.3696 -146.8887 -112.5397 -96.6032 -7.8888 10.4721 -10.5291 -28.2115 6.1375 22.0740 -7.8888 10.4721 -10.5291 6.1572 -56.6144 -44.8838 -10.7049 -6.6458 -18.5642 -33.7688 -23.6416 14.7101 0.2817 -3561.4651 -1530.4357 -829.5041 26.1544 78.6668 -76.6609 -65.2490 104.5979 -34.0809 -805.6758 -638.2551 -346.4305 6.7636 0.8940 -52.8186 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-202 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF7 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5958787 RMSD=1.100e-09 Dipole=0.6829304,-1.0309818,1.1942116 Quadrupole=-18.3509398,6.1335539,12.2173859,11.8702781,2.8058457,10.5235573 PG=C01 [X(B1F3H17O9)] 0 -0.5074785589 -1.3360170804 0.5235826611 0 -0.2606994207 0.0228927606 0.8993844444 0 0.4375232312 -2.1529535123 1.2123905761 0 -1.8071337939 -1.6891413654 0.9875629138 0 -0.3865947625 -1.4470915113 -0.9070756669 0 -0.5688192868 -2.3461554755 -1.2079243492 0 3.3540200568 1.3561207932 2.1875483013 0 2.6626580141 -1.0288922457 -1.0995088225 0 3.3780055866 -0.65408491 0.9605698405 0 -2.0237983843 2.3290517245 0.8799826544 0 -1.4236873988 1.627844356 1.1744821549 0 1.5549718969 1.6733568004 -0.49590946 0 1.8357358441 0.9539365245 -1.1051741942 0 -1.6603789328 2.576741847 0.0015078157 0 0.9223101832 1.2177188072 0.0845168785 0 2.1420730936 -0.6910745321 -1.8564542613 0 1.2332816689 -0.9804919048 -1.6333293269 0 3.6544760249 1.1255825872 1.2997650313 0 2.9476864778 1.4468272308 0.7008028343 0 3.2115095116 -1.5628782427 0.6320525479 0 2.3078602331 -1.7717608881 0.9178434129 0 -3.7670326651 0.2698810467 0.0428860125 0 -3.2511423099 -0.4739110955 0.3921988954 0 -3.2792636055 1.056873398 0.3650654674 0 -0.8692082238 2.7092694811 -1.6563877018 0 0.0281697431 2.4494794887 -1.3741220764 0 -1.2814150163 1.8696072958 -1.9590888259 0 -2.1068248951 0.28541241 -2.2783583817 0 -2.81119005 0.3148163234 -1.6003526511 0 -1.456526033 -0.3301452168 -1.8810347392 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:-.5075,-1.336,.5236;-.2607,.0229,.8994;.4375,-2.153,1.2124;-1.8071,-1.6891,.9876;-.3866,-1.4471,-.9071;-.5688,-2.3462,-1.2079;3.354,1.3561,2.1875;2.6627,-1.0289,-1.0995;3.378,-.6541,.9606;-2.0238,2.3291,.88;-1.4237,1.6278,1.1745;1.555,1.6734,-.4959;1.8357,.9539,-1.1052;-1.6604,2.5767,.0015;.9223,1.2177,.0845;2.1421,-.6911,-1.8565;1.2333,-.9805,-1.6333;3.6545,1.1256,1.2998;2.9477,1.4468,.7008;3.2115,-1.5629,.6321;2.3079,-1.7718,.9178;-3.767,.2699,.0429;-3.2511,-.4739,.3922;-3.2793,1.0569,.3651;-.8692,2.7093,-1.6564;.0282,2.4495,-1.3741;-1.2814,1.8696,-1.9591;-2.1068,.2854,-2.2784;-2.8112,.3148,-1.6004;-1.4565,-.3301,-1.881; 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/ CONF7 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 1072.9892948208 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) -0.0342606758 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.431350 0.000000 1.426489 2.306468 0.000000 1.424457 2.308743 2.303075 0.000000 1.440046 2.332381 2.381081 2.380373 0.000000 2.005557 3.185605 2.628303 2.604852 0.965418 0.000000 4.992751 4.062396 4.665886 6.111554 5.605970 6.373755 0.000000 3.574705 3.694299 3.399944 4.977031 3.083807 3.491330 4.119589 0.000000 3.969002 3.701651 3.310054 5.287508 4.276585 4.810706 2.355202 2.212719 0.000000 3.982333 2.902975 5.124156 4.025468 4.487011 5.322958 5.619364 6.095658 6.171311 0.000000 3.169792 2.001022 4.214258 3.344303 3.855344 4.711617 4.891485 5.378429 5.320640 0.968790 0.000000 3.788060 2.822683 4.336777 4.981048 3.698099 4.601514 3.246253 2.982189 3.295720 3.889809 3.415361 0.000000 3.658878 3.046332 4.120543 4.963457 3.277641 4.084489 3.648145 2.148358 3.038359 4.552779 4.034207 0.983665 0.000000 4.112350 3.047529 5.313892 4.380822 4.317324 5.185475 5.604720 5.735981 6.061630 0.982416 1.527186 3.376686 4.010120 0.000000 2.959500 1.868457 3.587276 4.088422 3.130128 4.073705 3.217936 3.078634 3.209604 3.247673 2.619147 0.971988 1.522922 2.919609 0.000000 3.619482 3.725280 3.802682 4.967978 2.804825 3.241731 4.691885 0.978824 3.076446 5.827841 5.222893 2.790395 1.834210 5.346895 2.983066 0.000000 2.794443 3.106992 3.178997 4.076198 1.835527 2.300777 4.955441 1.526573 3.381523 5.279999 4.663337 2.905189 2.093779 4.868252 2.807103 0.979515 0.000000 4.897326 4.087154 4.594042 6.152180 5.274377 6.014790 0.965184 3.373719 1.832677 5.819567 5.104479 2.816455 3.020101 5.660302 2.991663 3.943263 4.347502 0.000000 4.440022 3.515788 4.418265 5.703056 4.698667 5.513236 1.543939 3.074337 2.160205 5.052335 4.400687 1.850159 2.177367 4.795830 2.129424 3.429169 3.778788 0.980564 0.000000 3.727480 3.826535 2.894820 5.032803 3.915185 4.276672 3.310654 1.893326 0.980586 6.528173 5.653317 3.806525 3.353366 6.424122 3.643069 2.845418 3.063415 2.805331 3.022028 0.000000 2.876012 3.133468 1.931379 4.116414 3.270448 3.622720 3.534154 2.178863 1.547978 5.965012 5.054466 3.799260 3.427087 5.957858 3.398701 2.981962 2.879116 3.217738 3.288737 0.970510 0.000000 3.665334 3.617868 4.991609 2.927693 3.908680 4.317029 7.515909 6.658288 7.262742 2.824851 2.935275 5.530260 5.759947 3.124309 4.784356 6.280801 5.419988 7.575669 6.848760 7.239211 6.468244 0.000000 2.878920 3.073565 4.134991 1.978991 3.292541 3.641504 7.085229 6.124233 6.655908 3.098533 2.892911 5.338373 5.491558 3.462608 4.513755 5.847253 4.946660 7.146301 6.496919 6.558144 5.732646 0.970252 0.000000 3.665221 3.235173 4.983518 3.177305 4.031838 4.626166 6.885597 6.465433 6.899365 1.860046 2.103408 4.948855 5.323102 2.250103 4.214001 6.114030 5.339242 6.996794 6.248175 7.004607 6.286707 0.980344 1.531283 0.000000 4.609497 3.757509 5.794709 5.216915 4.250849 5.084159 5.868774 5.172818 6.016597 2.812618 3.080706 2.880360 3.271353 1.841774 2.909469 4.546447 4.246803 5.631219 4.660343 6.335650 6.066306 4.151570 4.472466 3.553175 0.000000 4.268277 3.337754 5.295282 5.106278 3.946318 4.835507 4.994218 4.372072 5.128772 3.050584 3.046040 1.924772 2.361414 2.181685 2.108162 3.816322 3.644748 4.696006 3.719436 5.500673 5.316857 4.600231 4.734975 3.987887 0.975936 0.000000 4.127792 3.552898 5.403150 4.650143 3.592760 4.341048 6.240635 4.969496 6.050093 2.970278 3.146102 3.197577 3.359204 2.118394 3.075335 4.276435 3.814824 5.961268 5.013887 6.219513 5.866788 3.570059 3.860111 3.170746 0.983145 1.547078 0.000000 3.610792 3.684446 4.960309 3.828174 2.800210 3.230548 7.135234 5.085769 6.438686 3.762775 3.767082 4.302589 4.167382 3.263019 3.953231 4.380030 3.629723 6.833845 5.981001 6.338087 5.825557 2.853893 3.002984 2.992901 2.791707 3.171598 1.814637 0.000000 3.541672 3.583142 4.955356 3.423636 3.076299 3.501856 7.310426 5.658570 6.767809 3.290774 3.368815 4.704126 4.716736 3.001105 4.194406 5.060852 4.246959 7.132521 6.304080 6.691956 6.074520 1.901549 2.187672 2.152350 3.083478 3.559485 2.210493 0.978104 0.000000 2.773924 3.047190 4.059474 3.193532 1.827818 2.303345 6.522133 4.250495 5.617148 3.875093 3.629185 3.873204 3.617985 3.469224 3.452266 3.616737 2.778376 6.193462 5.405609 5.442958 4.907400 3.065933 2.899812 3.207984 3.103780 3.191801 2.208091 0.979625 1.526392 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:.111,-1.5533,-.193;.0782,-.335,-.9435;-1.0683,-2.2894,-.5128;1.2312,-2.3118,-.639;.1906,-1.229,1.2078;.2386,-2.0248,1.7522;-3.3626,1.381,-2.2548;-2.6539,-.0823,1.5303;-3.5887,-.144,-.4743;2.2371,1.4133,-1.7861;1.4746,.8158,-1.7978;-1.1484,2.0121,.0336;-1.4671,1.5766,.856;2.0669,1.9736,-.9972;-.7122,1.2793,-.4328;-1.9684,.3241,2.0987;-1.1779,-.2175,1.8959;-3.5631,1.4836,-1.3163;-2.7245,1.7875,-.909;-3.5535,-.9376,.1007;-2.7619,-1.4205,-.1858;3.6546,-.6738,-.5155;2.9571,-1.3457,-.5736;3.2855,.0821,-1.0189;1.5788,2.7431,.6034;.6157,2.6289,.4942;1.8616,1.9501,1.1111;2.4028,.3725,1.8261;2.9877,.0479,1.1125;1.5926,-.1624,1.6951; 0.5897803 0.3740993 0.3116887 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= 4.63D-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= 727 727 727 727 727 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.60235592250 -1012.64172390949 -0.039367986990 -1012.64191419209 -0.000190282599 -1012.64206890673 -0.000154714640 -1012.64207984552 -0.000010938793 -1012.64208083744 -0.000000991912 -1012.64208086069 -0.000000023254 -1012.64208087228 -0.000000011594 -1012.64208087238 -0.000000000095 -1012.64208087 9 1.009183113868e+03 -4.561747325985e+03 1.466957374767e+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. PT2737.600S Tue Aug 1 13:16:21 2023 -24.64878 -24.64133 -24.64099 -19.12376 -19.12309 -19.11883 -19.11766 -19.11653 -19.11519 -19.11186 -19.11132 -19.11085 -6.84664 -1.19598 -1.15532 -1.14992 -1.02155 -1.01516 -1.01057 -1.00777 -1.00279 -1.00023 -0.99832 -0.98916 -0.98621 -0.57605 -0.53813 -0.53029 -0.52885 -0.52319 -0.52248 -0.51868 -0.51756 -0.51409 -0.51086 -0.49747 -0.49128 -0.43480 -0.42850 -0.41882 -0.41500 -0.41213 -0.40843 -0.40602 -0.40098 -0.39946 -0.39360 -0.39221 -0.38224 -0.38089 -0.36915 -0.35549 -0.32469 -0.32020 -0.31998 -0.31801 -0.31702 -0.31570 -0.31435 -0.31154 -0.30918 -0.00415 0.02211 0.02652 0.03109 0.06631 0.07571 0.07786 0.08100 0.08728 0.11137 0.11634 0.12258 0.12648 0.13022 0.13296 0.13759 0.14872 0.15240 0.15718 0.16546 0.16868 0.17270 0.17435 0.17605 0.18722 0.18927 0.19717 0.20191 0.20925 0.21099 0.21933 0.22078 0.22537 0.23326 0.23475 0.23961 0.24684 0.24752 0.25034 0.25415 0.25513 0.26189 0.26243 0.26534 0.27229 0.27295 0.27628 0.27863 0.28108 0.29156 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3.30560 3.31345 3.31881 3.33319 3.33506 3.35191 3.37244 3.38246 3.39321 3.40052 3.42241 3.43091 3.44838 3.45837 3.46961 3.47430 3.48108 3.49000 3.49677 3.49768 3.50901 3.52279 3.54101 3.54490 3.55610 3.57239 3.58137 3.59752 3.61018 3.62902 3.65006 3.65468 3.80636 3.83196 3.83745 3.86436 3.90448 3.90897 3.95279 3.96957 3.97141 3.99449 4.02722 4.05521 4.07816 4.11020 4.11869 4.13104 4.14060 4.15095 4.16732 4.18395 4.19471 4.20912 4.21347 4.21549 4.22103 4.25093 4.25588 4.27121 4.30533 4.31822 4.33502 4.34182 4.34464 4.36187 4.37607 4.41565 4.42977 4.65384 4.66899 4.67492 4.69468 4.70339 4.71246 4.71714 4.73853 4.75113 4.76103 4.77000 4.78132 4.79142 4.80454 4.81217 4.82351 4.83357 4.84760 4.87125 4.87641 4.88964 4.90598 4.90967 4.92433 4.93547 4.95241 4.96852 4.98478 5.01337 5.01791 5.02013 5.02245 5.03450 5.03637 5.04341 5.04764 5.05249 5.06204 5.07042 5.10830 5.11773 5.14892 5.15409 5.16921 5.19551 5.20986 5.21332 5.21732 5.22481 5.23650 5.24404 5.25521 5.26116 5.27429 5.28546 5.30377 5.30820 5.32003 5.33185 5.34092 5.34835 5.34981 5.35239 5.36440 5.37811 5.38003 5.39030 5.39628 5.39970 5.41867 5.42514 5.43678 5.44404 5.45215 5.45652 5.46255 5.48463 5.50320 5.56506 5.58536 5.59173 5.60159 5.60356 5.61045 5.61680 5.61989 5.62465 5.63353 5.63548 5.64043 5.65933 5.67454 5.68015 5.70015 5.71095 5.71422 5.75018 5.76203 5.79873 5.81289 5.82332 5.83633 5.84956 5.87883 5.88963 5.89606 5.90317 5.95388 6.00117 6.11241 6.43670 6.51185 6.52950 6.53957 6.58206 6.63812 6.65513 6.65827 6.66047 6.66695 6.70145 6.71319 6.74990 6.76693 6.79737 6.86536 6.87635 6.91888 6.94176 6.95194 6.97329 6.98181 6.99948 7.00999 7.01712 7.02212 7.02754 7.05417 7.06168 7.07448 7.07726 7.09142 7.10636 7.10963 7.12263 7.13381 7.14671 7.16411 7.25233 7.32303 7.38374 7.40190 7.45058 7.45803 7.65732 8.06204 8.08828 14.36224 14.37173 14.37452 14.37669 14.37733 14.38114 14.38439 14.38651 14.39017 14.39348 14.39448 14.40131 14.40210 14.40627 14.41000 14.41772 14.43700 14.44027 14.45276 14.46118 14.46397 14.47020 14.47394 14.48801 14.49736 14.53034 14.61529 14.66992 14.67551 14.69174 14.70501 14.71295 14.71414 14.71908 14.72130 14.79502 15.00852 15.07262 15.08411 15.08877 15.09569 15.09798 15.09868 15.09998 15.10120 16.02981 19.34819 19.36313 19.37307 19.39135 19.40360 19.40912 19.42995 19.44474 19.45832 19.48716 19.54866 19.57933 19.61447 19.64301 19.64751 50.01396 50.04359 50.04974 50.05754 50.05912 50.06962 50.07903 50.08384 50.19361 66.99805 67.06555 67.07857 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 1.304072 -0.490080 -0.523778 -0.534564 -0.954010 0.293377 0.287204 0.372002 0.441394 -0.746923 0.326631 -0.763095 0.376683 0.406777 0.365091 -0.842700 0.460076 -0.745043 0.440874 -0.790819 0.349226 -0.759854 0.340371 0.401408 -0.836662 0.397656 0.422727 -0.821197 0.359817 0.463339 -1.00000 -2.5907 -2.5952 -1.7720 4.0727 -143.4919 -111.0258 -95.6653 -7.5543 9.9679 -10.2334 -26.7642 5.7018 21.0624 -7.5543 9.9679 -10.2334 5.1676 -53.0811 -43.2122 -10.0078 -4.8047 -17.4510 -32.4977 -22.3608 14.7163 0.0783 -3478.8950 -1510.9547 -819.6930 24.5980 74.5715 -71.1551 -62.8886 100.9154 -32.6656 -792.9048 -630.0198 -344.8314 5.1839 0.0247 -50.2849 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-202 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF7 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6420809 RMSD=6.790e-09 Dipole=0.6910324,-0.9359406,1.1017798 Quadrupole=-17.4018217,5.831209,11.5706127,11.2900531,2.7143237,10.1850596 PG=C01 [X(B1F3H17O9)] 0 -0.5074785589 -1.3360170804 0.5235826611 0 -0.2606994207 0.0228927606 0.8993844444 0 0.4375232312 -2.1529535123 1.2123905761 0 -1.8071337939 -1.6891413654 0.9875629138 0 -0.3865947625 -1.4470915113 -0.9070756669 0 -0.5688192868 -2.3461554755 -1.2079243492 0 3.3540200568 1.3561207932 2.1875483013 0 2.6626580141 -1.0288922457 -1.0995088225 0 3.3780055866 -0.65408491 0.9605698405 0 -2.0237983843 2.3290517245 0.8799826544 0 -1.4236873988 1.627844356 1.1744821549 0 1.5549718969 1.6733568004 -0.49590946 0 1.8357358441 0.9539365245 -1.1051741942 0 -1.6603789328 2.576741847 0.0015078157 0 0.9223101832 1.2177188072 0.0845168785 0 2.1420730936 -0.6910745321 -1.8564542613 0 1.2332816689 -0.9804919048 -1.6333293269 0 3.6544760249 1.1255825872 1.2997650313 0 2.9476864778 1.4468272308 0.7008028343 0 3.2115095116 -1.5628782427 0.6320525479 0 2.3078602331 -1.7717608881 0.9178434129 0 -3.7670326651 0.2698810467 0.0428860125 0 -3.2511423099 -0.4739110955 0.3921988954 0 -3.2792636055 1.056873398 0.3650654674 0 -0.8692082238 2.7092694811 -1.6563877018 0 0.0281697431 2.4494794887 -1.3741220764 0 -1.2814150163 1.8696072958 -1.9590888259 0 -2.1068248951 0.28541241 -2.2783583817 0 -2.81119005 0.3148163234 -1.6003526511 0 -1.456526033 -0.3301452168 -1.8810347392