Gaussian 16 GINC-CIBELES2-198 LAMSABHI Optimization acidity/ CONF30 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:.5192,-.6646,1.1016;1.1017,.4086,1.8038;1.4281,-1.0808,.1027;.3641,-1.7539,2.0001;-.7474,-.2366,.5705;-1.2557,-.9685,.1502;.0638,-3.5305,1.0159;-1.0446,2.9362,-.9068;1.9943,2.266,-.7666;-.3758,-1.4252,-2.9167;-.4333,-.4814,-2.6644;1.474,3.2083,.6373;1.3999,2.4549,1.2339;.436,-1.7258,-2.4961;.5444,3.3932,.3746;-1.1305,3.549,-.1617;-1.5678,3.0024,.5266;-.149,-4.1431,.301;.5206,-3.9552,-.3648;2.1636,1.6754,-1.5339;2.3332,.8165,-1.1336;-2.2371,1.8025,1.6623;-1.7338,1.032,1.3267;-3.1336,1.6614,1.3449;-.5318,1.181,-1.8871;.4272,1.3916,-1.8752;-.6723,.7666,-1.0138;-1.9919,-2.2656,-.7821;-1.4657,-2.999,-.4152;-1.5169,-2.0298,-1.6037; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229255/Gau-24203.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229255/" 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/ CONF30 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 5 5 5 6 7 8 9 9 10 10 10 11 12 12 15 16 17 18 18 20 20 22 22 25 25 28 28 2 3 4 5 6 23 27 28 18 16 12 20 11 14 30 25 13 15 16 17 22 19 29 21 26 23 24 26 27 29 30 1.4086 1.4132 1.4206 1.4387 0.9852 1.776 1.8767 1.7589 0.9652 0.9685 1.7691 0.983 0.9786 0.9624 1.8417 1.8378 0.9639 0.9836 1.7655 0.9817 1.7826 0.9627 1.8855 0.9626 1.7922 0.9795 0.9613 0.9819 0.9768 0.9743 0.9779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 1 6 6 23 11 11 14 9 9 13 8 8 15 7 7 19 9 9 21 17 17 23 11 11 26 6 6 29 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 6 23 27 23 27 27 14 30 30 13 15 15 15 17 17 19 29 29 21 26 26 23 24 24 26 27 27 29 30 30 108.1093 108.3047 108.7516 106.9485 113.1354 111.4358 112.9989 122.9792 115.8098 115.2016 93.3013 89.9896 103.7708 95.5337 96.2277 95.595 99.5634 103.8659 95.3799 103.0998 99.2363 103.5954 92.8807 96.0068 103.9949 94.4117 96.2361 96.7933 103.8054 104.5112 98.4412 90.1201 102.7448 97.4411 93.6801 103.6268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 12 10 12 16 5 20 5 18 10 5 12 10 12 16 5 20 5 18 10 6 9 11 15 17 23 26 27 29 30 6 9 11 15 17 23 26 27 29 30 28 20 25 16 22 22 25 25 28 28 28 20 25 16 22 22 25 25 28 28 7 1 1 1 3 8 1 9 1 1 7 1 1 1 3 8 1 9 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.5002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.8613 170.2255 174.651 171.805 173.2912 169.7672 178.0947 168.9036 168.2753 188.4886 174.7951 182.5546 182.9756 182.6999 180.7581 176.7491 170.773 174.5376 179.989 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2 2 2 3 3 3 4 4 4 1 1 6 6 27 27 1 1 6 6 23 23 1 1 23 23 27 27 14 14 30 30 11 11 14 14 9 9 13 13 13 13 15 15 8 8 15 15 7 7 19 19 9 9 21 21 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 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 20 20 20 20 5 5 5 5 5 5 5 5 5 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 28 28 28 25 25 25 25 28 28 28 28 16 16 16 16 20 20 20 20 22 22 22 22 28 28 28 28 25 25 25 25 6 23 27 6 23 27 6 23 27 17 24 17 24 17 24 11 26 11 26 11 26 29 30 29 30 29 30 26 27 26 27 6 29 6 29 8 17 8 17 21 26 21 26 23 24 23 24 6 30 6 30 11 27 11 27 -173.707 -27.9306 80.3447 66.1598 -148.0638 -39.7885 -54.392 91.3844 -160.3403 95.5921 -159.3684 -116.7058 -11.6663 -24.139 80.9006 81.9682 -15.8112 -34.4237 -132.2032 -149.8266 112.394 17.0171 -86.8411 -135.3019 120.8399 134.7954 30.9372 35.8901 -66.5088 132.3099 29.9109 -34.6408 -131.554 69.3881 -27.5251 8.5436 112.3672 -88.592 15.2316 -10.9323 85.397 -115.5265 -19.1973 34.2613 -71.7664 -62.2629 -168.2906 17.6217 111.485 -86.0186 7.8448 -152.7631 -61.667 -48.5742 42.5218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1067.3307577045 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= 1.32D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 62 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00087 0.00237 0.00334 0.00425 0.00452 0.00521 0.00574 0.00587 0.00775 0.00946 0.01032 0.01152 0.01202 0.01429 0.01522 0.01596 0.01918 0.01974 0.02406 0.02624 0.03083 0.03235 0.03424 0.03905 0.04026 0.04502 0.04655 0.04877 0.05215 0.05468 0.05492 0.05712 0.05947 0.06043 0.06068 0.06080 0.06369 0.06569 0.06687 0.06896 0.06960 0.07186 0.07259 0.07445 0.07918 0.08223 0.08321 0.08462 0.08848 0.09683 0.10196 0.10504 0.11341 0.12190 0.12350 0.16021 0.20746 0.22093 0.25029 0.25771 0.32421 0.39688 0.40488 0.42637 0.43955 0.45247 0.48948 0.49412 0.49996 0.50783 0.51049 0.51254 0.52008 0.52679 0.54451 0.54572 0.54755 0.55158 0.55217 0.55936 0.56888 0.62398 0.72276 -1.26951631e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.69110 2.71282 2.71056 2.70324 1.86250 3.34367 3.43521 3.35315 1.83828 1.84622 3.49026 1.85468 1.85832 1.82374 3.46104 3.41272 1.83519 1.85537 3.47127 1.85372 3.46617 1.82429 3.51579 1.83492 3.56129 1.85955 1.82341 1.85084 1.85811 1.84843 1.85301 1.88230 1.88600 1.90888 1.85558 1.96632 1.96125 1.96729 2.10471 1.97848 2.06146 1.64970 1.59829 1.83357 1.71471 1.91341 1.61571 1.74620 1.81460 1.61875 1.79858 1.67327 1.82967 1.63944 1.92231 1.79946 1.60161 1.55747 1.67738 1.93575 1.83332 1.86836 1.64396 1.79383 1.68357 1.69601 1.84848 3.16213 2.93527 3.02271 3.01422 2.93754 3.02577 2.82743 3.14583 2.93903 3.04711 3.26685 3.06580 3.27112 3.19697 3.15558 3.18763 3.05556 3.07099 3.27465 2.98483 -2.93844 -0.36862 1.49652 1.25167 -2.46170 -0.59656 -0.84397 1.72585 -2.69220 1.69932 -2.61861 -1.99866 -0.03340 -0.34247 1.62279 1.75755 -0.12610 -0.27611 -2.15976 -2.34306 2.05647 0.14106 -1.72034 -2.51386 1.90793 2.16016 0.29877 0.02369 -1.79039 1.97193 0.15785 -0.17721 -1.88111 1.71701 0.01311 0.25915 2.05927 -1.37887 0.42125 -0.05315 1.49714 -1.86787 -0.31758 0.47768 -1.39571 -1.14424 -3.01762 0.13028 1.82438 -1.71800 -0.02391 -2.86763 -1.21432 -1.06464 0.58868 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00033 -0.00012 -0.00028 -0.00013 0.00185 0.00300 0.00085 -0.00010 -0.00013 0.00171 -0.00013 -0.00005 -0.00002 0.00249 0.00164 -0.00007 -0.00013 0.00144 -0.00023 0.00306 -0.00004 0.00230 0.00003 -0.00560 -0.00017 -0.00004 0.00032 -0.00023 -0.00019 -0.00008 0.00001 0.00000 0.00015 -0.00024 0.00002 0.00004 -0.00086 0.00060 0.00168 0.00266 -0.00105 -0.00436 -0.00016 -0.00287 -0.00462 0.00051 0.00024 -0.00046 0.00003 -0.00036 0.00682 -0.00011 0.00008 0.00647 -0.00011 0.00113 0.00259 -0.00138 0.00020 -0.00008 -0.00885 0.00030 -0.00005 0.00025 0.00078 0.00014 -0.00031 -0.00209 0.00197 -0.00043 0.00100 0.00210 0.00234 -0.00209 -0.00006 -0.00009 -0.00019 -0.00115 -0.00303 -0.00033 0.00345 0.00016 0.00252 -0.00275 0.00277 -0.00025 -0.00531 -0.00033 -0.00446 -0.00544 -0.00046 -0.00459 -0.00517 -0.00019 -0.00432 -0.00797 -0.00790 -0.00461 -0.00454 -0.00774 -0.00766 -0.00261 0.00680 -0.00127 0.00815 -0.00350 0.00591 0.00175 0.00146 -0.00236 -0.00265 0.00301 0.00273 0.00495 0.00560 -0.00077 -0.00012 -0.00251 -0.00304 -0.00513 -0.00566 -0.00471 -0.00487 -0.00519 -0.00536 -0.00093 0.00174 -0.00046 0.00221 0.00700 0.00792 0.00592 0.00683 -0.00044 0.00041 -0.00110 -0.00025 -0.00327 -0.00274 -0.00373 -0.00319 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00033 -0.00012 -0.00028 -0.00013 0.00185 0.00300 0.00085 -0.00010 -0.00013 0.00171 -0.00013 -0.00005 -0.00002 0.00249 0.00164 -0.00007 -0.00013 0.00144 -0.00023 0.00306 -0.00004 0.00230 0.00003 -0.00560 -0.00017 -0.00004 0.00032 -0.00023 -0.00019 -0.00008 0.00001 0.00000 0.00015 -0.00024 0.00002 0.00004 -0.00086 0.00060 0.00168 0.00266 -0.00106 -0.00436 -0.00015 -0.00286 -0.00461 0.00051 0.00024 -0.00045 0.00003 -0.00036 0.00682 -0.00011 0.00008 0.00647 -0.00011 0.00112 0.00259 -0.00138 0.00020 -0.00009 -0.00885 0.00030 -0.00005 0.00025 0.00078 0.00014 -0.00031 -0.00209 0.00197 -0.00042 0.00100 0.00211 0.00234 -0.00209 -0.00006 -0.00009 -0.00019 -0.00116 -0.00303 -0.00033 0.00345 0.00016 0.00252 -0.00275 0.00277 -0.00024 -0.00531 -0.00033 -0.00446 -0.00544 -0.00046 -0.00459 -0.00517 -0.00019 -0.00432 -0.00797 -0.00789 -0.00461 -0.00454 -0.00774 -0.00766 -0.00261 0.00681 -0.00127 0.00815 -0.00350 0.00591 0.00175 0.00146 -0.00236 -0.00265 0.00301 0.00273 0.00495 0.00560 -0.00077 -0.00012 -0.00251 -0.00303 -0.00513 -0.00566 -0.00471 -0.00487 -0.00519 -0.00536 -0.00093 0.00174 -0.00046 0.00220 0.00700 0.00792 0.00591 0.00683 -0.00044 0.00041 -0.00110 -0.00025 -0.00327 -0.00273 -0.00373 -0.00319 2.69098 2.71315 2.71044 2.70296 1.86237 3.34552 3.43821 3.35401 1.83817 1.84609 3.49197 1.85455 1.85827 1.82372 3.46353 3.41436 1.83512 1.85524 3.47271 1.85349 3.46923 1.82425 3.51809 1.83495 3.55569 1.85939 1.82337 1.85115 1.85788 1.84825 1.85293 1.88231 1.88600 1.90904 1.85533 1.96634 1.96129 1.96643 2.10531 1.98015 2.06412 1.64864 1.59393 1.83341 1.71185 1.90879 1.61623 1.74644 1.81414 1.61878 1.79822 1.68009 1.82956 1.63952 1.92878 1.79936 1.60274 1.56005 1.67600 1.93596 1.83323 1.85951 1.64426 1.79378 1.68382 1.69680 1.84862 3.16182 2.93318 3.02468 3.01380 2.93854 3.02787 2.82977 3.14375 2.93897 3.04701 3.26666 3.06464 3.26810 3.19664 3.15903 3.18779 3.05808 3.06824 3.27742 2.98459 -2.94375 -0.36895 1.49206 1.24623 -2.46216 -0.60115 -0.84914 1.72566 -2.69652 1.69134 -2.62650 -2.00327 -0.03794 -0.35021 1.61513 1.75494 -0.11929 -0.27738 -2.15161 -2.34657 2.06239 0.14280 -1.71887 -2.51622 1.90529 2.16318 0.30150 0.02863 -1.78479 1.97115 0.15773 -0.17972 -1.88414 1.71187 0.00745 0.25445 2.05440 -1.38406 0.41589 -0.05408 1.49888 -1.86834 -0.31538 0.48468 -1.38779 -1.13832 -3.01079 0.12984 1.82478 -1.71911 -0.02416 -2.87091 -1.21706 -1.06837 0.58549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.020283 0.007535 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.282210e-06 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 5 5 5 6 7 8 9 9 10 10 10 11 12 12 15 16 17 18 18 20 20 22 22 25 25 28 28 2 3 4 5 6 23 27 28 18 16 12 20 11 14 30 25 13 15 16 17 22 19 29 21 26 23 24 26 27 29 30 1.4241 1.4356 1.4344 1.4305 0.9856 1.7694 1.8178 1.7744 0.9728 0.977 1.847 0.9815 0.9834 0.9651 1.8315 1.8059 0.9711 0.9818 1.8369 0.9809 1.8342 0.9654 1.8605 0.971 1.8846 0.984 0.9649 0.9794 0.9833 0.9781 0.9806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 1 6 6 23 11 11 14 9 9 13 8 8 15 7 7 19 9 9 21 17 17 23 11 11 26 6 6 29 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 6 23 27 23 27 27 14 30 30 13 15 15 15 17 17 19 29 29 21 26 26 23 24 24 26 27 27 29 30 30 107.848 108.0598 109.3709 106.3168 112.6618 112.3711 112.7173 120.5909 113.3584 118.1131 94.5206 91.5754 105.0557 98.2457 109.6301 92.5736 100.0501 103.9687 92.7477 103.0509 95.8713 104.8324 93.9332 110.1402 103.1017 91.7657 89.2362 96.1067 110.9106 105.0415 107.0492 94.1921 102.7792 96.4616 97.1744 105.9098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 12 10 12 16 5 20 5 18 10 5 12 10 12 16 5 20 5 18 6 9 11 15 17 23 26 27 29 30 6 9 11 15 17 23 26 27 29 28 20 25 16 22 22 25 25 28 28 28 20 25 16 22 22 25 25 28 7 1 1 1 3 8 1 9 1 1 7 1 1 1 3 8 1 9 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.1764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.1786 173.1885 172.7022 168.3087 173.3637 161.9997 180.243 168.3939 174.5864 187.1767 175.6574 187.4216 183.1727 180.8014 182.638 175.0709 175.9549 187.6238 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 2 2 3 3 3 4 4 4 1 1 6 6 27 27 1 1 6 6 23 23 1 1 23 23 27 27 14 14 30 30 11 11 14 14 9 9 13 13 13 13 15 15 8 8 15 15 7 7 19 19 9 9 21 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 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 20 20 20 5 5 5 5 5 5 5 5 5 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 28 28 28 25 25 25 25 28 28 28 28 16 16 16 16 20 20 20 20 22 22 22 22 28 28 28 28 25 25 25 6 23 27 6 23 27 6 23 27 17 24 17 24 17 24 11 26 11 26 11 26 29 30 29 30 29 30 26 27 26 27 6 29 6 29 8 17 8 17 21 26 21 26 23 24 23 24 6 30 6 30 11 27 11 -168.3602 -21.1203 85.7441 71.7152 -141.0449 -34.1805 -48.3561 98.8838 -154.2518 97.3637 -150.0352 -114.5148 -1.9137 -19.622 92.9792 100.7002 -7.2249 -15.8198 -123.7449 -134.2476 117.8273 8.082 -98.5679 -144.0334 109.3166 123.7682 17.1182 1.3573 -102.5819 112.9831 9.0439 -10.1536 -107.7796 98.3773 0.7512 14.8484 117.9872 -79.0032 24.1357 -3.0454 85.7798 -107.0213 -18.1962 27.369 -79.968 -65.56 -172.897 7.4647 104.5291 -98.4343 -1.3699 -164.3033 -69.5754 -60.9993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3(BJ) -0.0335859843 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:.5192,-.6646,1.1016;1.1017,.4086,1.8038;1.4281,-1.0808,.1027;.3641,-1.7539,2.0001;-.7475,-.2366,.5705;-1.2557,-.9685,.1502;.0638,-3.5305,1.0159;-1.0446,2.9363,-.9068;1.9943,2.266,-.7666;-.3758,-1.4252,-2.9167;-.4333,-.4814,-2.6644;1.474,3.2083,.6373;1.3999,2.4549,1.2339;.436,-1.7258,-2.4961;.5444,3.3932,.3746;-1.1305,3.549,-.1617;-1.5678,3.0024,.5266;-.149,-4.1431,.301;.5206,-3.9552,-.3648;2.1636,1.6754,-1.5339;2.3332,.8165,-1.1336;-2.2371,1.8025,1.6622;-1.7338,1.032,1.3267;-3.1335,1.6614,1.3449;-.5318,1.181,-1.8871;.4272,1.3916,-1.8752;-.6723,.7666,-1.0138;-1.9919,-2.2656,-.7821;-1.4657,-2.999,-.4152;-1.5169,-2.0298,-1.6037; 0.000000 1.408584 0.000000 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5.907353 5.020403 0.983550 1.533230 5.870043 0.000000 4.698071 4.325271 5.296290 5.918442 3.874762 4.529964 7.275484 0.968495 3.431634 5.736031 4.795210 2.745489 3.089910 5.977184 1.765514 0.000000 4.258341 3.935163 5.082059 5.340999 3.341614 4.000915 6.751372 1.527304 3.860442 5.734185 4.858697 3.050739 3.099548 5.958853 2.153396 0.981683 0.000000 3.631436 4.953837 3.450246 2.976335 3.961190 3.365312 0.965243 7.237227 6.841786 4.218046 4.720349 7.535927 6.841288 3.742856 7.568497 7.768208 7.288478 0.000000 3.602574 4.907493 3.050349 3.234667 4.038649 3.512950 1.515059 7.087744 6.406054 3.703677 4.273796 7.295874 6.664791 3.085470 7.385616 7.686391 7.318802 0.962724 0.000000 3.889115 3.724574 3.288726 5.242829 4.069227 4.638705 6.165419 3.503662 0.982990 4.239664 3.560030 2.745827 2.975198 3.934331 3.035639 4.030417 4.464286 6.524521 5.980834 0.000000 3.237308 3.211089 2.438705 4.506032 3.674721 4.208840 5.354204 3.994290 1.533174 3.942588 3.417838 3.097586 3.026651 3.452490 3.480503 4.517532 4.769917 5.728605 5.162018 0.962638 0.000000 3.741436 3.620877 4.917213 4.419093 2.751171 3.305739 5.844035 3.050842 4.900932 5.903331 5.214431 4.098687 3.719813 6.073404 3.453329 2.757151 1.782613 6.446912 6.698126 5.440399 5.447640 0.000000 2.829415 2.942224 3.994965 3.551942 1.776013 2.369575 4.913737 3.014903 4.450132 5.088088 4.462171 3.937221 3.442904 5.189171 3.416467 2.985726 2.133144 5.508650 5.728533 4.877189 4.758184 0.979539 0.000000 4.337314 4.440438 5.465426 4.932251 3.145726 3.445301 6.106310 3.325554 5.578440 5.940839 5.287539 4.911531 4.603708 6.242438 4.179496 3.137735 2.218055 6.609748 6.915343 6.028906 6.061544 0.961349 1.534797 0.000000 3.666524 4.109484 3.593871 4.952472 2.845385 3.048756 5.566063 2.074827 2.968844 2.806536 1.837831 3.808667 3.885272 3.123617 3.341773 2.990460 3.196381 5.768882 5.459487 2.763038 2.984787 3.986549 3.434499 4.176860 0.000000 3.619089 3.867340 3.320593 4.991622 3.164258 3.536135 5.719983 2.343061 2.109376 3.108701 2.207167 3.272454 3.426889 3.178672 3.013599 3.164921 3.513299 5.974980 5.556878 1.792248 2.124534 4.447597 3.879636 4.808434 0.981915 0.000000 2.818307 3.348719 3.011757 4.063319 1.876719 2.169243 4.809036 2.203957 3.069220 2.917722 2.083119 3.646171 3.492361 3.104464 3.210457 2.945780 2.858933 5.109517 4.913233 3.023038 3.008309 3.268465 2.583619 3.524470 0.976848 1.530227 0.000000 3.523796 4.838223 3.725933 3.681441 2.737678 1.758867 3.009719 5.288911 6.035388 2.806209 3.025878 6.632573 6.152406 3.020556 6.308197 5.910735 5.444717 2.844941 3.056332 5.776250 5.322566 4.752296 3.922739 4.609655 3.902880 4.519119 3.315043 0.000000 3.419077 4.809084 3.510213 3.276004 3.019652 2.118210 2.160989 5.970470 6.309973 3.149989 3.530311 6.948420 6.377837 3.093136 6.747234 6.561491 6.075761 1.885537 2.204996 6.022738 5.431948 5.288225 4.399473 5.253494 4.528957 4.999234 3.894577 0.974331 0.000000 3.650823 4.941078 3.533471 4.074564 2.921446 2.066576 3.407846 5.036916 5.611047 1.841653 2.167227 6.434736 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1.563377 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:-.5116,-1.3261,-.1302;.646,-2.1539,-.1841;-.7527,-.8202,-1.4518;-1.6361,-2.1548,.1955;-.3062,-.2853,.8294;-1.1342,.2054,1.0417;-3.2779,-1.3298,-.1142;2.599,1.5108,.6092;2.1601,-.0008,-2.1411;-1.5069,3.2463,-.3536;-.6053,2.8564,-.3985;3.14,-.9896,-.9273;2.3555,-1.4742,-.6224;-1.8419,3.2081,-1.2579;3.2852,-.312,-.2318;3.3085,1.0039,1.0497;2.8239,.4898,1.7302;-4.0572,-.7477,-.126;-4.1911,-.5329,-1.0577;1.4866,.5147,-2.6349;.659,.0509,-2.4279;1.6645,-.5196,2.7309;.9081,-.4624,2.1041;1.3767,-.0371,3.5154;.9576,1.9621,-.2613;1.1897,1.65,-1.1602;.5494,1.166,.1467;-2.5772,1.216,1.2543;-3.1843,.6517,.7349;-2.3069,1.9431,.6544; 0.5456924 0.3668924 0.3275417 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= 1.34D-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 -1.43384300e+00 5.62666211e-01 6.30604770e-03 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 -0.007665171 0.002532929 -0.002278801 0.004002512 0.009282319 0.004940482 0.005322339 -0.001569638 -0.008860449 -0.000977079 -0.009036916 0.005760199 -0.002634501 0.002275852 -0.002083457 0.001858537 0.000531972 0.001301979 0.001207392 0.004130019 0.004169205 0.000567507 -0.002965444 -0.003785477 -0.000031686 0.001698599 0.001162053 -0.002611054 -0.001351838 -0.002298305 -0.000339489 0.003284247 0.000670707 0.002287710 0.002430164 -0.000737895 -0.000265696 -0.004729774 0.003065671 0.003437286 -0.001831653 0.001171088 -0.001681862 0.000906434 -0.000114181 0.000098009 0.003361606 0.000537474 -0.000868044 -0.000630599 0.001376416 -0.003098433 -0.002149696 -0.000498519 0.002535578 -0.000180533 -0.002896383 0.000751823 0.001502407 -0.003066694 0.000777269 -0.004637163 0.001754790 0.000864403 0.003269327 0.002645970 0.003295304 -0.004240074 -0.001816776 -0.004203581 -0.000303032 -0.000481123 -0.001420555 0.001225377 -0.001754958 0.000571090 0.000843350 -0.000569648 -0.000208911 -0.001917646 0.003540329 -0.003410455 0.000179039 -0.000184170 0.001164268 -0.002552371 0.001310024 0.000675487 0.000642737 -0.001979551 0.009282319 0.002975393 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59552745383 -1012.59552905309 -0.000001599258 -1012.59552905980 -0.000000006709 -1012.59552906847 -0.000000008672 -1012.59552906929 -0.000000000820 -1012.59552906933 -0.000000000036 -1012.59552907 6 1.009316865342e+03 -4.551481274041e+03 1.462223618535e+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) PT52174.500S Tue Aug 1 19:41:29 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.039893 -0.486097 -0.472685 -0.473246 -1.030278 0.491440 0.317387 0.350134 0.407565 -0.662544 0.388754 -0.744385 0.319239 0.295210 0.417877 -0.763649 0.412578 -0.609571 0.299450 -0.734018 0.311296 -0.731886 0.405788 0.310046 -0.828128 0.418983 0.394426 -0.845036 0.404763 0.396694 -1.00000 -24.64181 -24.64073 -24.63763 -19.12859 -19.12180 -19.12019 -19.11893 -19.11605 -19.11519 -19.11206 -19.11203 -19.10676 -6.84962 -1.19316 -1.15171 -1.14721 -1.02201 -1.01792 -1.01241 -1.01097 -1.00346 -1.00122 -0.99881 -0.99120 -0.98410 -0.57145 -0.53923 -0.53644 -0.53272 -0.52615 -0.52589 -0.52204 -0.52114 -0.51693 -0.51100 -0.49332 -0.48981 -0.43255 -0.42379 -0.41845 -0.41311 -0.41155 -0.40910 -0.40402 -0.39752 -0.39542 -0.39309 -0.38902 -0.38125 -0.37607 -0.36640 -0.35168 -0.32592 -0.32243 -0.32063 -0.31888 -0.31803 -0.31466 -0.31341 -0.31074 -0.30895 -0.00243 0.02090 0.02816 0.03155 0.06393 0.07567 0.07796 0.08336 0.09575 0.11207 0.11742 0.12038 0.12903 0.13300 0.14051 0.14335 0.14933 0.15369 0.16277 0.16511 0.16999 0.17459 0.17913 0.18223 0.18896 0.19379 0.19627 0.20556 0.20833 0.21548 0.22137 0.22523 0.23183 0.23288 0.23729 0.24406 0.25093 0.25549 0.26008 0.26462 0.26749 0.26878 0.27328 0.27508 0.28090 0.28439 0.28686 0.29168 0.29926 0.30613 0.31101 0.31604 0.33021 0.33993 0.34372 0.35767 0.36319 0.37124 0.38102 0.38404 0.39130 0.41206 0.42942 0.45315 0.46284 0.47397 0.48552 0.48934 0.50077 0.50675 0.51844 0.52503 0.52749 0.53361 0.54244 0.55179 0.55622 0.57143 0.57282 0.57980 0.58553 0.59751 0.59995 0.61422 0.62862 0.63888 0.64990 0.65961 0.66817 0.68098 0.69647 0.70530 0.76044 0.79282 0.94706 0.95731 0.96556 0.97265 0.97452 0.98258 0.99438 1.00329 1.00616 1.01448 1.02420 1.03364 1.03504 1.03747 1.05379 1.05783 1.06630 1.07216 1.07951 1.09020 1.10465 1.10709 1.11114 1.12666 1.13331 1.14113 1.17424 1.18753 1.22184 1.24188 1.25136 1.27330 1.28199 1.28554 1.29979 1.30566 1.31494 1.32301 1.33835 1.34136 1.35020 1.36215 1.36765 1.37319 1.38046 1.38500 1.40017 1.41145 1.41691 1.42532 1.42855 1.44117 1.44531 1.45096 1.46621 1.46839 1.47842 1.48134 1.49514 1.50476 1.52103 1.53711 1.53825 1.55694 1.57182 1.58463 1.59468 1.60633 1.61251 1.62885 1.64822 1.65103 1.67887 1.69878 1.70897 1.71997 1.73307 1.75250 1.76112 1.77709 1.78006 1.78997 1.84303 1.86463 1.97103 2.03703 2.04438 2.05037 2.08935 2.12132 2.17378 2.18920 2.22431 2.24368 2.26387 2.27966 2.30688 2.30841 2.32310 2.34851 2.36944 2.40557 2.42455 2.43677 2.47905 2.48564 2.52265 2.58228 2.59039 2.60973 2.64378 2.70021 2.70279 2.70781 2.72528 2.73947 2.74846 2.75964 2.76885 2.77473 2.79015 2.82064 2.82650 2.89782 3.07344 3.08651 3.09450 3.09550 3.10006 3.11288 3.11648 3.13187 3.13525 3.14159 3.14874 3.15151 3.16211 3.16773 3.16908 3.18215 3.21120 3.22694 3.25937 3.30928 3.31315 3.32880 3.33290 3.34555 3.35296 3.38501 3.40153 3.55838 3.66925 3.69833 3.71043 3.72797 3.74759 3.76487 3.77015 3.79101 3.81278 3.81430 3.82495 3.84842 3.85419 3.86492 3.88045 3.89359 3.90592 3.92305 3.92521 3.92977 3.93900 3.94250 3.94791 3.95523 3.95932 3.99665 4.10217 4.21224 4.23874 4.37413 4.64884 4.67027 5.00182 5.02423 5.03167 5.04379 5.04792 5.06595 5.06671 5.15997 5.20554 5.33953 5.35541 5.38199 5.38715 5.40094 5.43453 5.45744 5.47149 5.49196 5.62823 5.66356 5.66882 5.68994 5.69662 5.72577 5.72675 5.73247 5.77877 6.33481 6.34918 6.39752 6.44537 6.44765 6.47299 6.51157 6.62831 6.69920 14.56382 49.88848 49.89276 49.90607 49.91185 49.92555 49.93054 49.94500 49.97092 49.99976 66.83546 66.86507 66.86610 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 1.019866 -0.467735 -0.477001 -0.452416 -0.990168 0.493323 0.318322 0.367577 0.385705 -0.715444 0.413793 -0.732841 0.311370 0.303875 0.389618 -0.759625 0.392740 -0.653568 0.308772 -0.736948 0.326110 -0.743594 0.412675 0.316074 -0.841561 0.394894 0.424121 -0.864437 0.426105 0.430396 -1.00000 -2.13551648e+00 1.06647475e+00 -5.14859004e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4279 2.7107 -1.3086 6.2067 -129.6339 -112.7292 -93.7358 -0.7068 18.6754 -3.7955 -17.6009 -0.6962 18.2972 -0.7068 18.6754 -3.7955 -85.0704 -28.9454 50.9733 -1.6830 6.9014 -57.8293 -33.4134 6.7784 -26.3126 13.7350 -3092.7793 -1519.2843 -954.1153 -57.8619 185.4558 34.3464 -50.6605 138.5902 44.5550 -717.1685 -626.2884 -370.5634 -65.7304 42.1169 13.2160 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5955291 5.842E-9 3.392E-6 7.7112735,-11.4353958,3.7241224,-14.1399122,-7.0729548,5.2240262 C01[X(B1F3H17O9)] -0.0725507 -2.0735833 -1.2875821 -0.000002425 -0.000001464 0.000002230 0.000005799 -0.000001595 -0.000001575 0.000003352 -0.000001071 -0.000007168 0.000005057 0.000001468 -0.000003201 0.000002789 0.000000452 0.000000370 -0.000001626 -0.000000573 0.000002786 0.000001685 -0.000002063 -0.000004733 -0.000000356 -0.000000699 0.000002066 -0.000000237 0.000000852 -0.000000621 -0.000010246 0.000003253 -0.000000355 -0.000004678 0.000002961 0.000001977 0.000000811 -0.000002217 -0.000002683 0.000003575 -0.000000026 -0.000002338 -0.000006911 0.000000720 0.000001538 0.000002980 0.000000371 0.000001598 0.000001858 0.000002919 0.000004009 0.000001508 -0.000003166 0.000007958 -0.000002463 0.000000648 -0.000002158 0.000000451 0.000000633 -0.000004472 -0.000001888 0.000000113 -0.000008879 -0.000002537 -0.000002052 -0.000004640 0.000001064 0.000002996 -0.000002145 0.000005627 -0.000002624 0.000002961 0.000003624 -0.000001472 0.000012111 -0.000004911 -0.000003937 -0.000001349 0.000000482 0.000002911 0.000001624 -0.000000402 0.000002522 0.000001597 -0.000000286 0.000003420 0.000003878 0.000000167 -0.000002821 0.000002048 -0.000001861 -0.000000457 -0.000002436 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:.5087,-.5399,1.1998;.9468,.5457,2.0107;1.5404,-.8174,.241;.4081,-1.704,2.0318;-.7378,-.2005,.5855;-1.177,-.9748,.1624;.2703,-3.2929,1.0681;-.9341,2.8163,-1.0191;2.1283,2.1051,-.6218;-.987,-1.1931,-3.1915;-.7336,-.3281,-2.7984;1.4284,3.0746,.7858;1.2526,2.2742,1.3069;-.1585,-1.5815,-3.4981;.5519,3.3112,.4119;-1.1067,3.5092,-.3523;-1.5975,3.0265,.3467;.0114,-4.0246,.4817;.7919,-4.1951,-.0602;2.3505,1.4458,-1.3141;2.2551,.5984,-.8497;-2.2654,1.8528,1.5879;-1.7634,1.0682,1.2707;-3.1907,1.6485,1.4057;-.4169,1.167,-1.8362;.55,1.3223,-1.8567;-.5475,.7231,-.9686;-1.8509,-2.3213,-.7763;-1.2162,-2.9988,-.4681;-1.5283,-2.0311,-1.6556; Gaussian 16 GINC-CIBELES2-198 LAMSABHI Optimization acidity/ CONF30 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:.5087,-.5399,1.1998;.9468,.5457,2.0107;1.5404,-.8174,.241;.4081,-1.704,2.0318;-.7378,-.2005,.5855;-1.177,-.9748,.1624;.2703,-3.2929,1.0681;-.9341,2.8163,-1.0191;2.1283,2.1051,-.6218;-.987,-1.1931,-3.1915;-.7336,-.3281,-2.7984;1.4284,3.0746,.7858;1.2526,2.2742,1.3069;-.1585,-1.5815,-3.4981;.5519,3.3112,.4119;-1.1067,3.5092,-.3523;-1.5975,3.0265,.3467;.0114,-4.0246,.4817;.7919,-4.1951,-.0602;2.3505,1.4458,-1.3141;2.2551,.5984,-.8497;-2.2654,1.8528,1.5879;-1.7634,1.0682,1.2707;-3.1907,1.6485,1.4057;-.4169,1.167,-1.8362;.55,1.3223,-1.8567;-.5475,.7231,-.9686;-1.8509,-2.3213,-.7762;-1.2162,-2.9988,-.4681;-1.5283,-2.0311,-1.6556; Optimization acidity/ CONF30 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/CONF30/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 5 5 5 6 7 8 9 9 10 10 10 11 12 12 15 16 17 18 18 20 20 22 22 25 25 28 28 2 3 4 5 6 23 27 28 18 16 12 20 11 14 30 25 13 15 16 17 22 19 29 21 26 23 24 26 27 29 30 1.4241 1.4356 1.4344 1.4305 0.9856 1.7694 1.8178 1.7744 0.9728 0.977 1.847 0.9815 0.9834 0.9651 1.8315 1.8059 0.9711 0.9818 1.8369 0.9809 1.8342 0.9654 1.8605 0.971 1.8846 0.984 0.9649 0.9794 0.9833 0.9781 0.9806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 1 6 6 23 11 11 14 9 9 13 8 8 15 7 7 19 9 9 21 17 17 23 11 11 26 6 6 29 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 6 23 27 23 27 27 14 30 30 13 15 15 15 17 17 19 29 29 21 26 26 23 24 24 26 27 27 29 30 30 107.848 108.0598 109.3709 106.3168 112.6618 112.3711 112.7173 120.5909 113.3584 118.1131 94.5206 91.5754 105.0557 98.2457 109.6301 92.5736 100.0501 103.9687 92.7477 103.0509 95.8713 104.8324 93.9332 110.1402 103.1017 91.7657 89.2362 96.1067 110.9106 105.0415 107.0492 94.1921 102.7792 96.4616 97.1744 105.9098 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 12 10 12 16 5 20 5 18 10 5 12 10 12 16 5 20 5 18 10 6 9 11 15 17 23 26 27 29 30 6 9 11 15 17 23 26 27 29 30 28 20 25 16 22 22 25 25 28 28 28 20 25 16 22 22 25 25 28 28 7 1 1 1 3 8 1 9 1 1 7 1 1 1 3 8 1 9 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.1764 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.1786 173.1885 172.7022 168.3087 173.3637 161.9997 180.243 168.3939 174.5864 187.1767 175.6574 187.4216 183.1727 180.8014 182.638 175.0709 175.9549 187.6238 171.0182 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2 2 2 3 3 3 4 4 4 1 1 6 6 27 27 1 1 6 6 23 23 1 1 23 23 27 27 14 14 30 30 11 11 14 14 9 9 13 13 13 13 15 15 8 8 15 15 7 7 19 19 9 9 21 21 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 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 20 20 20 20 5 5 5 5 5 5 5 5 5 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 28 28 28 25 25 25 25 28 28 28 28 16 16 16 16 20 20 20 20 22 22 22 22 28 28 28 28 25 25 25 25 6 23 27 6 23 27 6 23 27 17 24 17 24 17 24 11 26 11 26 11 26 29 30 29 30 29 30 26 27 26 27 6 29 6 29 8 17 8 17 21 26 21 26 23 24 23 24 6 30 6 30 11 27 11 27 -168.3602 -21.1203 85.7441 71.7152 -141.0449 -34.1805 -48.3561 98.8838 -154.2518 97.3637 -150.0352 -114.5148 -1.9137 -19.622 92.9792 100.7002 -7.2249 -15.8198 -123.7449 -134.2476 117.8273 8.082 -98.5679 -144.0334 109.3166 123.7682 17.1182 1.3573 -102.5819 112.9831 9.0439 -10.1536 -107.7796 98.3773 0.7512 14.8484 117.9872 -79.0032 24.1357 -3.0454 85.7798 -107.0213 -18.1962 27.369 -79.968 -65.56 -172.897 7.4647 104.5291 -98.4343 -1.3699 -164.3033 -69.5754 -60.9993 33.7286 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00055 0.00067 0.00123 0.00195 0.00232 0.00284 0.00302 0.00371 0.00392 0.00422 0.00477 0.00570 0.00641 0.00678 0.00696 0.00739 0.00767 0.00807 0.00837 0.00908 0.00947 0.01041 0.01049 0.01140 0.01187 0.01228 0.01376 0.01392 0.01486 0.01506 0.01556 0.01586 0.01657 0.01725 0.01787 0.01836 0.01980 0.02014 0.02091 0.02539 0.02770 0.02800 0.03213 0.03650 0.04052 0.04295 0.05177 0.05626 0.06010 0.06298 0.06634 0.06904 0.07236 0.07540 0.07866 0.08462 0.10019 0.16284 0.17430 0.17601 0.19451 0.23928 0.25480 0.31331 0.34711 0.37552 0.39133 0.43851 0.44517 0.45354 0.45408 0.45873 0.46364 0.47082 0.47622 0.48187 0.48680 0.49499 0.49617 0.52485 0.52688 0.52718 0.53371 0.57711 Angle between quadratic step and forces= 67.47 degrees. 1 2 0.00050906 0.00000030 0.00000030 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.69110 2.71282 2.71056 2.70324 1.86250 3.34367 3.43521 3.35315 1.83828 1.84622 3.49026 1.85468 1.85832 1.82374 3.46104 3.41272 1.83519 1.85537 3.47127 1.85372 3.46617 1.82429 3.51579 1.83492 3.56129 1.85955 1.82341 1.85084 1.85811 1.84843 1.85301 1.88230 1.88600 1.90888 1.85558 1.96632 1.96125 1.96729 2.10471 1.97848 2.06146 1.64970 1.59829 1.83357 1.71471 1.91341 1.61571 1.74620 1.81460 1.61875 1.79858 1.67327 1.82967 1.63944 1.92231 1.79946 1.60161 1.55747 1.67738 1.93575 1.83332 1.86836 1.64396 1.79383 1.68357 1.69601 1.84848 3.16213 2.93527 3.02271 3.01422 2.93754 3.02577 2.82743 3.14583 2.93903 3.04711 3.26685 3.06580 3.27112 3.19697 3.15558 3.18763 3.05556 3.07099 3.27465 2.98483 -2.93844 -0.36862 1.49652 1.25167 -2.46170 -0.59656 -0.84397 1.72585 -2.69220 1.69932 -2.61861 -1.99866 -0.03340 -0.34247 1.62279 1.75755 -0.12610 -0.27611 -2.15976 -2.34306 2.05647 0.14106 -1.72034 -2.51386 1.90793 2.16016 0.29877 0.02369 -1.79039 1.97193 0.15785 -0.17721 -1.88111 1.71701 0.01311 0.25915 2.05927 -1.37887 0.42125 -0.05315 1.49714 -1.86787 -0.31758 0.47768 -1.39571 -1.14424 -3.01762 0.13028 1.82438 -1.71800 -0.02391 -2.86763 -1.21432 -1.06464 0.58868 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00021 -0.00008 -0.00016 -0.00000 0.00000 -0.00004 0.00001 0.00002 0.00000 -0.00007 -0.00028 -0.00000 -0.00000 -0.00003 0.00001 -0.00036 0.00000 -0.00016 0.00000 -0.00005 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00010 -0.00006 -0.00020 0.00003 0.00011 -0.00002 -0.00001 -0.00065 0.00004 0.00008 0.00003 -0.00003 0.00001 -0.00014 -0.00002 -0.00003 -0.00003 0.00000 0.00000 -0.00008 0.00011 0.00153 0.00005 0.00068 0.00011 -0.00001 0.00007 0.00012 0.00002 0.00007 0.00011 0.00006 -0.00000 -0.00016 -0.00009 -0.00007 0.00012 -0.00009 -0.00011 -0.00003 -0.00006 0.00008 0.00010 -0.00045 -0.00001 -0.00010 -0.00002 -0.00003 0.00004 0.00023 0.00004 0.00021 0.00025 0.00006 0.00023 0.00025 0.00007 0.00023 0.00045 0.00213 0.00037 0.00205 0.00044 0.00212 0.00035 -0.00038 0.00033 -0.00040 0.00051 -0.00021 -0.00027 -0.00032 -0.00018 -0.00023 -0.00031 -0.00036 0.00056 0.00045 -0.00014 -0.00025 0.00036 0.00026 0.00017 0.00007 0.00013 0.00013 0.00007 0.00008 0.00001 -0.00008 -0.00003 -0.00012 -0.00028 -0.00067 -0.00020 -0.00059 0.00018 0.00032 0.00024 0.00037 0.00018 0.00030 0.00019 0.00031 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00021 -0.00008 -0.00016 -0.00000 0.00000 -0.00004 0.00001 0.00002 0.00000 -0.00007 -0.00028 -0.00000 -0.00000 -0.00003 0.00001 -0.00036 0.00000 -0.00016 0.00000 -0.00005 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00010 -0.00006 -0.00020 0.00003 0.00011 -0.00002 -0.00001 -0.00065 0.00004 0.00008 0.00003 -0.00003 0.00001 -0.00014 -0.00002 -0.00003 -0.00003 0.00000 0.00000 -0.00008 0.00011 0.00153 0.00005 0.00068 0.00011 -0.00001 0.00007 0.00012 0.00002 0.00007 0.00011 0.00006 -0.00000 -0.00016 -0.00009 -0.00007 0.00012 -0.00009 -0.00011 -0.00003 -0.00006 0.00008 0.00010 -0.00045 -0.00001 -0.00010 -0.00002 -0.00003 0.00004 0.00023 0.00004 0.00021 0.00025 0.00006 0.00023 0.00025 0.00007 0.00023 0.00045 0.00213 0.00037 0.00205 0.00044 0.00212 0.00035 -0.00038 0.00033 -0.00040 0.00051 -0.00021 -0.00027 -0.00032 -0.00018 -0.00023 -0.00031 -0.00036 0.00056 0.00045 -0.00014 -0.00025 0.00036 0.00026 0.00017 0.00007 0.00013 0.00013 0.00007 0.00008 0.00001 -0.00008 -0.00003 -0.00012 -0.00028 -0.00067 -0.00020 -0.00059 0.00018 0.00032 0.00024 0.00037 0.00018 0.00030 0.00019 0.00031 2.69110 2.71285 2.71054 2.70324 1.86251 3.34346 3.43513 3.35299 1.83827 1.84623 3.49021 1.85469 1.85834 1.82374 3.46098 3.41244 1.83519 1.85537 3.47123 1.85373 3.46581 1.82430 3.51564 1.83492 3.56125 1.85957 1.82340 1.85084 1.85811 1.84844 1.85303 1.88229 1.88601 1.90889 1.85558 1.96630 1.96125 1.96731 2.10481 1.97842 2.06126 1.64973 1.59841 1.83355 1.71470 1.91275 1.61576 1.74628 1.81462 1.61872 1.79859 1.67313 1.82965 1.63941 1.92228 1.79946 1.60162 1.55739 1.67749 1.93728 1.83337 1.86904 1.64408 1.79383 1.68364 1.69613 1.84850 3.16219 2.93538 3.02277 3.01422 2.93738 3.02568 2.82735 3.14596 2.93894 3.04700 3.26682 3.06574 3.27120 3.19706 3.15513 3.18762 3.05546 3.07097 3.27462 2.98487 -2.93821 -0.36858 1.49673 1.25192 -2.46163 -0.59633 -0.84372 1.72591 -2.69197 1.69977 -2.61648 -1.99829 -0.03135 -0.34202 1.62491 1.75789 -0.12647 -0.27578 -2.16015 -2.34255 2.05627 0.14079 -1.72065 -2.51404 1.90770 2.15985 0.29841 0.02425 -1.78995 1.97179 0.15760 -0.17686 -1.88085 1.71718 0.01319 0.25928 2.05940 -1.37879 0.42132 -0.05314 1.49706 -1.86791 -0.31770 0.47740 -1.39638 -1.14444 -3.01822 0.13047 1.82469 -1.71777 -0.02354 -2.86746 -1.21402 -1.06445 0.58899 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.002403 0.000509 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.289372e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 5 5 5 6 7 8 9 9 10 10 10 11 12 12 15 16 17 18 18 20 20 22 22 25 25 28 28 2 3 4 5 6 23 27 28 18 16 12 20 11 14 30 25 13 15 16 17 22 19 29 21 26 23 24 26 27 29 30 1.4241 1.4356 1.4344 1.4305 0.9856 1.7694 1.8178 1.7744 0.9728 0.977 1.847 0.9815 0.9834 0.9651 1.8315 1.8059 0.9711 0.9818 1.8369 0.9809 1.8342 0.9654 1.8605 0.971 1.8846 0.984 0.9649 0.9794 0.9833 0.9781 0.9806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 1 6 6 23 11 11 14 9 9 13 8 8 15 7 7 19 9 9 21 17 17 23 11 11 26 6 6 29 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 6 23 27 23 27 27 14 30 30 13 15 15 15 17 17 19 29 29 21 26 26 23 24 24 26 27 27 29 30 30 107.848 108.0598 109.3709 106.3168 112.6618 112.3711 112.7173 120.5909 113.3584 118.1131 94.5206 91.5754 105.0557 98.2457 109.6301 92.5736 100.0501 103.9687 92.7477 103.0509 95.8713 104.8324 93.9332 110.1402 103.1017 91.7657 89.2362 96.1067 110.9106 105.0415 107.0492 94.1921 102.7792 96.4616 97.1744 105.9098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 12 10 12 16 5 20 5 18 10 5 12 10 12 16 5 20 5 18 6 9 11 15 17 23 26 27 29 30 6 9 11 15 17 23 26 27 29 28 20 25 16 22 22 25 25 28 28 28 20 25 16 22 22 25 25 28 7 1 1 1 3 8 1 9 1 1 7 1 1 1 3 8 1 9 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.1764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.1786 173.1885 172.7022 168.3087 173.3637 161.9997 180.243 168.3939 174.5864 187.1767 175.6574 187.4216 183.1727 180.8014 182.638 175.0709 175.9549 187.6238 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 2 2 3 3 3 4 4 4 1 1 6 6 27 27 1 1 6 6 23 23 1 1 23 23 27 27 14 14 30 30 11 11 14 14 9 9 13 13 13 13 15 15 8 8 15 15 7 7 19 19 9 9 21 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 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 20 20 20 5 5 5 5 5 5 5 5 5 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 28 28 28 25 25 25 25 28 28 28 28 16 16 16 16 20 20 20 20 22 22 22 22 28 28 28 28 25 25 25 6 23 27 6 23 27 6 23 27 17 24 17 24 17 24 11 26 11 26 11 26 29 30 29 30 29 30 26 27 26 27 6 29 6 29 8 17 8 17 21 26 21 26 23 24 23 24 6 30 6 30 11 27 11 -168.3602 -21.1203 85.7441 71.7152 -141.0449 -34.1805 -48.3561 98.8838 -154.2518 97.3637 -150.0352 -114.5148 -1.9137 -19.622 92.9792 100.7002 -7.2249 -15.8198 -123.7449 -134.2476 117.8273 8.082 -98.5679 -144.0334 109.3166 123.7682 17.1182 1.3573 -102.5819 112.9831 9.0439 -10.1536 -107.7796 98.3773 0.7512 14.8484 117.9872 -79.0032 24.1357 -3.0454 85.7798 -107.0213 -18.1962 27.369 -79.968 -65.56 -172.897 7.4647 104.5291 -98.4343 -1.3699 -164.3033 -69.5754 -60.9993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1067.3678827989 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) -0.0332972159 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.424069 0.000000 1.435563 2.311270 0.000000 1.434367 2.313408 2.296793 0.000000 1.430495 2.329301 2.385287 2.380254 0.000000 2.026490 3.199700 2.723101 2.557131 0.985594 0.000000 2.766413 4.010104 2.902680 1.863415 3.288222 2.879012 0.000000 4.274324 4.227657 4.573295 5.616345 3.422632 3.978365 6.567333 0.000000 3.596935 3.279911 3.103384 4.950802 3.871402 4.585340 5.953699 3.168871 0.000000 4.684858 5.816000 4.279215 5.430558 3.913251 3.366445 4.912706 4.560434 5.214050 0.000000 4.192141 5.168582 3.827354 5.150518 3.386336 3.062925 4.974731 3.618472 4.341402 0.983379 0.000000 3.752631 2.850904 3.931521 5.042706 3.931732 4.855283 6.478127 2.984234 1.846965 6.313988 5.394319 0.000000 2.912774 1.891171 3.282791 4.130972 3.256699 4.215257 5.658146 3.238207 2.124964 6.105238 5.250740 0.971139 0.000000 4.858050 6.007757 4.177471 5.560222 4.349585 3.847745 4.895186 5.107652 5.205113 0.965080 1.546433 6.522991 6.320269 0.000000 3.931138 3.218691 4.248685 5.272303 3.745013 4.628227 6.642585 2.121512 2.237891 5.970028 5.020208 0.981821 1.538639 6.303264 0.000000 4.627509 4.310764 5.106708 5.929255 3.844074 4.513909 7.083922 0.976979 3.536860 5.494247 4.565867 2.812627 3.137617 6.058919 1.836916 0.000000 4.228894 3.923889 4.963197 5.407444 3.348080 4.027539 6.629069 1.532832 3.958321 5.540444 4.678794 3.057939 3.100197 6.171473 2.169140 0.980947 0.000000 3.592511 4.909231 3.561244 2.818762 3.898258 3.288770 0.972774 7.067205 6.578210 4.744210 4.997898 7.245664 6.472779 4.672980 7.356039 7.661855 7.233662 0.000000 3.876631 5.175677 3.472779 3.275557 4.326010 3.781141 1.535916 7.284187 6.464847 4.688566 4.977894 7.346413 6.628213 4.421959 7.524966 7.940181 7.617566 0.965375 0.000000 3.695279 3.719458 2.862928 4.988894 3.981954 4.525702 5.697103 3.571242 0.981456 4.650510 3.854993 2.812974 2.959915 4.497696 3.113436 4.139436 4.565430 6.214633 5.985080 0.000000 2.923387 3.145763 1.924763 4.124968 3.413966 3.908722 4.770676 3.888275 1.529097 4.382339 3.686167 3.080547 2.909291 4.194214 3.442591 4.474562 4.708415 5.308404 5.073655 0.970996 0.000000 3.683953 3.493679 4.840305 4.471706 2.748519 3.348393 5.760102 3.081735 4.924544 5.809858 5.132473 3.972440 3.554321 6.488531 3.383361 2.801810 1.834216 6.399385 6.974329 5.467493 5.286778 0.000000 2.784468 2.857554 3.940913 3.602738 1.769396 2.397010 4.816218 2.997865 4.449965 5.062383 4.423560 3.801104 3.248412 5.686679 3.336073 3.003970 2.171793 5.450599 6.000266 4.873159 4.567796 0.984032 0.000000 4.303130 4.324472 5.460814 4.958124 3.179311 3.533004 6.042363 3.512195 5.710574 5.836515 5.255332 4.873783 4.488236 6.608653 4.214155 3.300786 2.357700 6.579642 7.222057 6.175961 5.987109 0.964908 1.546672 0.000000 3.603858 4.128428 3.476147 4.887227 2.799587 3.026469 5.366377 1.911918 2.971921 2.780653 1.805935 3.730771 3.727210 3.222284 3.254201 2.857210 3.101056 5.701704 5.776510 2.829910 2.904432 3.951171 3.387613 4.293672 0.000000 3.579423 3.964514 3.155915 4.929463 3.153047 3.512241 5.471101 2.266316 2.151463 3.235905 2.293000 3.290167 3.377643 3.409999 3.017003 3.128972 3.517226 5.860731 5.807600 1.884556 2.108459 4.480306 3.898361 4.974142 0.979421 0.000000 2.722656 3.337707 2.862797 3.975763 1.817833 2.135027 4.576613 2.129217 3.031442 2.967570 2.118451 3.537134 3.289989 3.443991 3.132472 2.907693 2.852745 4.995702 5.177689 3.006587 2.807818 3.280724 2.571407 3.671527 0.983270 1.533662 0.000000 3.556075 4.879915 3.846764 3.656402 2.755250 1.774413 2.974041 5.224464 5.954045 2.802282 3.051330 6.504579 5.923679 3.289371 6.237799 5.893059 5.470357 2.819888 3.317874 5.668466 5.038732 4.815028 3.960609 4.723932 3.917702 4.495262 3.317310 0.000000 3.435581 4.835932 3.586169 3.250275 3.028160 2.120369 2.157765 5.848024 6.104044 3.275770 3.577225 6.741856 6.086901 3.508386 6.611865 6.509945 6.092140 1.860478 2.372796 5.761204 5.013523 5.372731 4.456813 5.385831 4.457020 4.870308 3.814539 0.978149 0.000000 3.811362 5.119339 3.806253 4.177777 2.999810 2.131821 3.499380 4.925043 5.616725 1.831504 2.199558 6.385212 5.919948 2.339527 6.094425 5.707116 5.440013 3.303482 3.551329 5.220190 4.677376 5.113560 4.268987 5.067007 3.390577 3.950324 3.003317 0.980572 1.563377 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:-.5116,-1.3261,-.1302;.646,-2.1539,-.1841;-.7527,-.8202,-1.4518;-1.6361,-2.1548,.1955;-.3062,-.2853,.8294;-1.1342,.2054,1.0417;-3.2779,-1.3298,-.1142;2.599,1.5108,.6092;2.1601,-.0008,-2.1411;-1.5069,3.2463,-.3536;-.6053,2.8564,-.3985;3.14,-.9896,-.9273;2.3555,-1.4742,-.6224;-1.8419,3.2081,-1.2579;3.2852,-.312,-.2318;3.3085,1.0039,1.0497;2.8239,.4898,1.7302;-4.0572,-.7477,-.126;-4.1911,-.5329,-1.0577;1.4866,.5147,-2.6349;.659,.0509,-2.4279;1.6645,-.5196,2.7309;.9081,-.4624,2.1041;1.3767,-.0371,3.5154;.9576,1.9621,-.2613;1.1897,1.65,-1.1602;.5494,1.166,.1467;-2.5772,1.216,1.2543;-3.1843,.6517,.7349;-2.3069,1.9431,.6544; 0.5456924 0.3668924 0.3275417 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= 1.34D-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 -1012.59552906931 -1012.59552907 1 1.009316869902e+03 -4.551481286152e+03 1.462223626086e+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= 850000000 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= 4.62D+01 1.00D+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= 2.14D+00 1.74D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 2.77D-02 2.42D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.10D-04 1.16D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.12D-07 4.62D-05. 65 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 2.82D-10 1.46D-06. 7 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.54D-13 3.89D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.04D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 525 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.467 -0.536 117.569 1.591 -0.698 117.605 114.326 -0.575 109.306 1.738 -1.236 110.932 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8885.600S Tue Aug 1 20:00:01 2023 -24.64181 -24.64073 -24.63763 -19.12859 -19.12180 -19.12019 -19.11893 -19.11605 -19.11519 -19.11206 -19.11203 -19.10676 -6.84962 -1.19316 -1.15171 -1.14721 -1.02201 -1.01792 -1.01241 -1.01097 -1.00346 -1.00122 -0.99881 -0.99120 -0.98410 -0.57145 -0.53923 -0.53644 -0.53272 -0.52615 -0.52589 -0.52204 -0.52114 -0.51693 -0.51100 -0.49332 -0.48981 -0.43255 -0.42379 -0.41845 -0.41311 -0.41155 -0.40910 -0.40402 -0.39752 -0.39542 -0.39309 -0.38902 -0.38125 -0.37607 -0.36640 -0.35168 -0.32592 -0.32243 -0.32063 -0.31888 -0.31803 -0.31466 -0.31341 -0.31074 -0.30895 -0.00243 0.02090 0.02816 0.03155 0.06393 0.07567 0.07796 0.08336 0.09575 0.11207 0.11742 0.12038 0.12903 0.13300 0.14051 0.14335 0.14933 0.15369 0.16277 0.16511 0.16999 0.17459 0.17913 0.18223 0.18896 0.19379 0.19627 0.20556 0.20833 0.21548 0.22137 0.22523 0.23183 0.23288 0.23729 0.24406 0.25093 0.25549 0.26008 0.26462 0.26749 0.26878 0.27328 0.27508 0.28090 0.28439 0.28686 0.29168 0.29926 0.30613 0.31101 0.31604 0.33021 0.33993 0.34372 0.35767 0.36319 0.37124 0.38102 0.38404 0.39130 0.41206 0.42942 0.45315 0.46284 0.47397 0.48552 0.48934 0.50077 0.50675 0.51844 0.52503 0.52749 0.53361 0.54244 0.55179 0.55622 0.57143 0.57282 0.57980 0.58553 0.59751 0.59995 0.61422 0.62862 0.63888 0.64990 0.65961 0.66817 0.68098 0.69647 0.70530 0.76044 0.79282 0.94706 0.95731 0.96556 0.97265 0.97452 0.98258 0.99438 1.00329 1.00616 1.01448 1.02420 1.03364 1.03504 1.03747 1.05379 1.05783 1.06630 1.07216 1.07951 1.09020 1.10465 1.10709 1.11114 1.12666 1.13331 1.14113 1.17424 1.18753 1.22184 1.24188 1.25136 1.27330 1.28199 1.28554 1.29979 1.30566 1.31494 1.32301 1.33835 1.34136 1.35020 1.36215 1.36765 1.37319 1.38046 1.38500 1.40017 1.41145 1.41691 1.42532 1.42855 1.44117 1.44531 1.45096 1.46621 1.46839 1.47842 1.48134 1.49514 1.50476 1.52103 1.53711 1.53825 1.55694 1.57182 1.58463 1.59468 1.60633 1.61251 1.62885 1.64822 1.65103 1.67887 1.69878 1.70897 1.71997 1.73307 1.75250 1.76112 1.77709 1.78006 1.78997 1.84303 1.86463 1.97103 2.03703 2.04438 2.05037 2.08935 2.12132 2.17378 2.18920 2.22431 2.24368 2.26387 2.27966 2.30688 2.30841 2.32310 2.34851 2.36944 2.40557 2.42455 2.43677 2.47905 2.48564 2.52265 2.58228 2.59039 2.60973 2.64378 2.70021 2.70279 2.70781 2.72528 2.73947 2.74846 2.75964 2.76885 2.77473 2.79015 2.82064 2.82650 2.89782 3.07344 3.08651 3.09450 3.09550 3.10006 3.11288 3.11648 3.13187 3.13525 3.14159 3.14874 3.15151 3.16211 3.16773 3.16908 3.18215 3.21120 3.22694 3.25937 3.30928 3.31315 3.32880 3.33290 3.34555 3.35296 3.38501 3.40153 3.55838 3.66925 3.69833 3.71043 3.72797 3.74759 3.76487 3.77015 3.79101 3.81278 3.81430 3.82495 3.84842 3.85419 3.86492 3.88045 3.89359 3.90592 3.92305 3.92521 3.92977 3.93900 3.94250 3.94791 3.95523 3.95932 3.99665 4.10217 4.21224 4.23874 4.37413 4.64884 4.67027 5.00182 5.02423 5.03167 5.04379 5.04792 5.06595 5.06671 5.15997 5.20554 5.33953 5.35541 5.38199 5.38715 5.40094 5.43453 5.45744 5.47149 5.49196 5.62823 5.66356 5.66882 5.68994 5.69662 5.72577 5.72675 5.73247 5.77877 6.33481 6.34918 6.39752 6.44537 6.44765 6.47299 6.51157 6.62831 6.69920 14.56381 49.88848 49.89275 49.90607 49.91185 49.92555 49.93054 49.94500 49.97092 49.99976 66.83546 66.86507 66.86610 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 1.019866 -0.467735 -0.477001 -0.452416 -0.990168 0.493323 0.318322 0.367577 0.385705 -0.715444 0.413793 -0.732841 0.311370 0.303875 0.389618 -0.759625 0.392740 -0.653568 0.308772 -0.736948 0.326110 -0.743594 0.412675 0.316074 -0.841561 0.394894 0.424121 -0.864437 0.426105 0.430396 -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 1.019866 -0.467735 -0.477001 -0.452416 -0.496845 0.002224 -0.031853 0.000692 -0.026473 -0.025133 -0.014845 -0.022546 -0.007936 -1.00000 -2.13551662e+00 1.06647489e+00 -5.14859000e-01 1.22467457e+02 -5.36022208e-01 1.17569488e+02 1.59075248e+00 -6.97734422e-01 1.17605321e+02 -12.9080 -10.1775 -0.0008 -0.0006 0.0004 1.0480 21.2209 26.2730 41.2159 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 21.1647 25.3717 41.1748 48.7145 52.7550 58.4829 61.1669 73.1378 79.7828 87.5189 122.4701 131.0593 143.0705 158.4211 166.1571 171.5455 180.8194 187.2719 196.1412 203.7137 208.0434 212.0871 219.2054 221.5512 224.6794 235.4559 257.5572 333.4268 348.1872 372.4101 402.7981 415.4812 426.0416 452.8018 470.4398 484.4128 495.9139 504.6361 513.9391 532.5251 540.7797 572.3832 584.3705 609.0473 620.9843 687.3443 693.1628 715.9696 725.0962 738.0327 742.0333 761.1956 791.2592 842.2059 895.2756 906.8677 934.8635 1059.0181 1263.9399 1604.0248 1616.2010 1625.2661 1627.7529 1640.6901 1652.3427 1659.0579 1673.8323 3333.8180 3391.1132 3416.0884 3428.8692 3459.6814 3473.3662 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.5955291 1.171E-9 3.394E-6 0.2233683 0.2497934 -1012.3457356 -1012.3447914 -1012.4293096 7.7112729,-11.4353953,3.7241224,-14.1399126,-7.0729553,5.2240262 C01 [X(B1F3H17O9)] -0.0725508 -2.0735834 -1.2875822 2.4787179 -0.0064297 0.110909 -0.0395966 2.3246669 -0.0295223 0.0886597 -0.0870478 2.256739 -0.6927136 -0.221791 -0.1454911 -0.2081033 -1.184703 -0.2712387 -0.1327006 -0.2654758 -0.8355117 -1.0914054 0.0484716 0.3723028 0.0712068 -0.7186676 -0.0135875 0.3822565 0.0041453 -0.9502627 -0.627023 -0.0290615 -0.0198487 -0.0293916 -1.2901407 0.3168122 -0.0162147 0.3037095 -0.8953795 -1.5397272 0.0660579 -0.2656883 0.0947372 -1.2710346 -0.0321716 -0.2352564 -0.0059565 -1.3342587 0.5130339 0.2862742 0.1485527 0.2468108 0.7744801 0.2657266 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AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5087,-.5399,1.1998;.9468,.5457,2.0107;1.5404,-.8174,.241;.4081,-1.704,2.0318;-.7378,-.2005,.5855;-1.177,-.9748,.1624;.2703,-3.2929,1.0681;-.9341,2.8163,-1.0191;2.1283,2.1051,-.6218;-.987,-1.1931,-3.1915;-.7336,-.3281,-2.7984;1.4284,3.0746,.7858;1.2526,2.2742,1.3069;-.1585,-1.5815,-3.4981;.5519,3.3112,.4119;-1.1067,3.5092,-.3523;-1.5975,3.0265,.3467;.0114,-4.0246,.4817;.7919,-4.1951,-.0602;2.3505,1.4458,-1.3141;2.2551,.5984,-.8497;-2.2654,1.8528,1.5879;-1.7634,1.0682,1.2707;-3.1907,1.6485,1.4057;-.4169,1.167,-1.8362;.55,1.3223,-1.8567;-.5475,.7231,-.9686;-1.8509,-2.3213,-.7763;-1.2162,-2.9988,-.4681;-1.5283,-2.0311,-1.6556; 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:.5087,-.5399,1.1998;.9468,.5457,2.0107;1.5404,-.8174,.241;.4081,-1.704,2.0318;-.7378,-.2005,.5855;-1.177,-.9748,.1624;.2703,-3.2929,1.0681;-.9341,2.8163,-1.0191;2.1283,2.1051,-.6218;-.987,-1.1931,-3.1915;-.7336,-.3281,-2.7984;1.4284,3.0746,.7858;1.2526,2.2742,1.3069;-.1585,-1.5815,-3.4981;.5519,3.3112,.4119;-1.1067,3.5092,-.3523;-1.5975,3.0265,.3467;.0114,-4.0246,.4817;.7919,-4.1951,-.0602;2.3505,1.4458,-1.3141;2.2551,.5984,-.8497;-2.2654,1.8528,1.5879;-1.7634,1.0682,1.2707;-3.1907,1.6485,1.4057;-.4169,1.167,-1.8362;.55,1.3223,-1.8567;-.5475,.7231,-.9686;-1.8509,-2.3213,-.7762;-1.2162,-2.9988,-.4681;-1.5283,-2.0311,-1.6556; 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/ CONF30 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 1067.3678827989 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) -0.0332972159 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424069 0.000000 1.435563 2.311270 0.000000 1.434367 2.313408 2.296793 0.000000 1.430495 2.329301 2.385287 2.380254 0.000000 2.026490 3.199700 2.723101 2.557131 0.985594 0.000000 2.766413 4.010104 2.902680 1.863415 3.288222 2.879012 0.000000 4.274324 4.227657 4.573295 5.616345 3.422632 3.978365 6.567333 0.000000 3.596935 3.279911 3.103384 4.950802 3.871402 4.585340 5.953699 3.168871 0.000000 4.684858 5.816000 4.279215 5.430558 3.913251 3.366445 4.912706 4.560434 5.214050 0.000000 4.192141 5.168582 3.827354 5.150518 3.386336 3.062925 4.974731 3.618472 4.341402 0.983379 0.000000 3.752631 2.850904 3.931521 5.042706 3.931732 4.855283 6.478127 2.984234 1.846965 6.313988 5.394319 0.000000 2.912774 1.891171 3.282791 4.130972 3.256699 4.215257 5.658146 3.238207 2.124964 6.105238 5.250740 0.971139 0.000000 4.858050 6.007757 4.177471 5.560222 4.349585 3.847745 4.895186 5.107652 5.205113 0.965080 1.546433 6.522991 6.320269 0.000000 3.931138 3.218691 4.248685 5.272303 3.745013 4.628227 6.642585 2.121512 2.237891 5.970028 5.020208 0.981821 1.538639 6.303264 0.000000 4.627509 4.310764 5.106708 5.929255 3.844074 4.513909 7.083922 0.976979 3.536860 5.494247 4.565867 2.812627 3.137617 6.058919 1.836916 0.000000 4.228894 3.923889 4.963197 5.407444 3.348080 4.027539 6.629069 1.532832 3.958321 5.540444 4.678794 3.057939 3.100197 6.171473 2.169140 0.980947 0.000000 3.592511 4.909231 3.561244 2.818762 3.898258 3.288770 0.972774 7.067205 6.578210 4.744210 4.997898 7.245664 6.472779 4.672980 7.356039 7.661855 7.233662 0.000000 3.876631 5.175677 3.472779 3.275557 4.326010 3.781141 1.535916 7.284187 6.464847 4.688566 4.977894 7.346413 6.628213 4.421959 7.524966 7.940181 7.617566 0.965375 0.000000 3.695279 3.719458 2.862928 4.988894 3.981954 4.525702 5.697103 3.571242 0.981456 4.650510 3.854993 2.812974 2.959915 4.497696 3.113436 4.139436 4.565430 6.214633 5.985080 0.000000 2.923387 3.145763 1.924763 4.124968 3.413966 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3.964514 3.155915 4.929463 3.153047 3.512241 5.471101 2.266316 2.151463 3.235905 2.293000 3.290167 3.377643 3.409999 3.017003 3.128972 3.517226 5.860731 5.807600 1.884556 2.108459 4.480306 3.898361 4.974142 0.979421 0.000000 2.722656 3.337707 2.862797 3.975763 1.817833 2.135027 4.576613 2.129217 3.031442 2.967570 2.118451 3.537134 3.289989 3.443991 3.132472 2.907693 2.852745 4.995702 5.177689 3.006587 2.807818 3.280724 2.571407 3.671527 0.983270 1.533662 0.000000 3.556075 4.879915 3.846764 3.656402 2.755250 1.774413 2.974041 5.224464 5.954045 2.802282 3.051330 6.504579 5.923679 3.289371 6.237799 5.893059 5.470357 2.819888 3.317874 5.668466 5.038732 4.815028 3.960609 4.723932 3.917702 4.495262 3.317310 0.000000 3.435581 4.835932 3.586169 3.250275 3.028160 2.120369 2.157765 5.848024 6.104044 3.275770 3.577225 6.741856 6.086901 3.508386 6.611865 6.509945 6.092140 1.860478 2.372796 5.761204 5.013523 5.372731 4.456813 5.385831 4.457020 4.870308 3.814539 0.978149 0.000000 3.811362 5.119339 3.806253 4.177777 2.999810 2.131821 3.499380 4.925043 5.616725 1.831504 2.199558 6.385212 5.919948 2.339527 6.094425 5.707116 5.440013 3.303482 3.551329 5.220190 4.677376 5.113560 4.268987 5.067007 3.390577 3.950324 3.003317 0.980572 1.563377 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:-.5116,-1.3261,-.1302;.646,-2.1539,-.1841;-.7527,-.8202,-1.4518;-1.6361,-2.1548,.1955;-.3062,-.2853,.8294;-1.1342,.2054,1.0417;-3.2779,-1.3298,-.1142;2.599,1.5108,.6092;2.1601,-.0008,-2.1411;-1.5069,3.2463,-.3536;-.6053,2.8564,-.3985;3.14,-.9896,-.9273;2.3555,-1.4742,-.6224;-1.8419,3.2081,-1.2579;3.2852,-.312,-.2318;3.3085,1.0039,1.0497;2.8239,.4898,1.7302;-4.0572,-.7477,-.126;-4.1911,-.5329,-1.0577;1.4866,.5147,-2.6349;.659,.0509,-2.4279;1.6645,-.5196,2.7309;.9081,-.4624,2.1041;1.3767,-.0371,3.5154;.9576,1.9621,-.2613;1.1897,1.65,-1.1602;.5494,1.166,.1467;-2.5772,1.216,1.2543;-3.1843,.6517,.7349;-2.3069,1.9431,.6544; 0.5456924 0.3668924 0.3275417 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= 1.34D-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 -1012.59552906934 -1012.59552907 1 1.009316863750e+03 -4.551481285363e+03 1.462223631449e+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. PT123.400S Tue Aug 1 20:00:17 2023 -24.64181 -24.64073 -24.63763 -19.12859 -19.12180 -19.12019 -19.11893 -19.11605 -19.11519 -19.11206 -19.11203 -19.10677 -6.84962 -1.19316 -1.15171 -1.14721 -1.02201 -1.01792 -1.01241 -1.01097 -1.00346 -1.00122 -0.99881 -0.99120 -0.98410 -0.57145 -0.53923 -0.53644 -0.53272 -0.52615 -0.52589 -0.52204 -0.52114 -0.51693 -0.51100 -0.49332 -0.48981 -0.43255 -0.42379 -0.41845 -0.41311 -0.41155 -0.40910 -0.40402 -0.39752 -0.39542 -0.39309 -0.38902 -0.38125 -0.37607 -0.36640 -0.35168 -0.32592 -0.32243 -0.32063 -0.31888 -0.31803 -0.31466 -0.31341 -0.31074 -0.30895 -0.00243 0.02090 0.02816 0.03155 0.06393 0.07567 0.07796 0.08336 0.09575 0.11207 0.11742 0.12038 0.12903 0.13300 0.14051 0.14335 0.14933 0.15369 0.16277 0.16511 0.16999 0.17459 0.17913 0.18223 0.18896 0.19379 0.19627 0.20556 0.20833 0.21548 0.22137 0.22523 0.23183 0.23288 0.23729 0.24406 0.25093 0.25549 0.26008 0.26462 0.26749 0.26878 0.27328 0.27508 0.28090 0.28439 0.28686 0.29168 0.29926 0.30613 0.31101 0.31604 0.33021 0.33993 0.34372 0.35767 0.36319 0.37124 0.38102 0.38404 0.39130 0.41206 0.42942 0.45315 0.46284 0.47397 0.48552 0.48934 0.50077 0.50675 0.51844 0.52503 0.52749 0.53361 0.54244 0.55179 0.55622 0.57143 0.57282 0.57980 0.58553 0.59751 0.59995 0.61422 0.62862 0.63888 0.64990 0.65961 0.66817 0.68098 0.69647 0.70530 0.76044 0.79282 0.94706 0.95731 0.96556 0.97265 0.97452 0.98258 0.99438 1.00329 1.00616 1.01448 1.02420 1.03364 1.03504 1.03747 1.05379 1.05783 1.06630 1.07216 1.07951 1.09020 1.10465 1.10709 1.11114 1.12666 1.13331 1.14113 1.17424 1.18753 1.22184 1.24188 1.25136 1.27330 1.28199 1.28554 1.29979 1.30566 1.31494 1.32301 1.33835 1.34136 1.35020 1.36215 1.36765 1.37319 1.38046 1.38500 1.40017 1.41145 1.41691 1.42532 1.42855 1.44117 1.44531 1.45096 1.46621 1.46839 1.47842 1.48134 1.49514 1.50476 1.52103 1.53711 1.53825 1.55694 1.57182 1.58463 1.59468 1.60633 1.61251 1.62885 1.64822 1.65103 1.67887 1.69878 1.70897 1.71997 1.73307 1.75250 1.76112 1.77709 1.78006 1.78997 1.84303 1.86463 1.97103 2.03703 2.04438 2.05037 2.08935 2.12132 2.17378 2.18920 2.22431 2.24368 2.26387 2.27966 2.30688 2.30841 2.32310 2.34851 2.36944 2.40557 2.42455 2.43677 2.47905 2.48564 2.52265 2.58228 2.59039 2.60973 2.64378 2.70021 2.70279 2.70781 2.72528 2.73947 2.74846 2.75964 2.76885 2.77473 2.79015 2.82064 2.82650 2.89782 3.07344 3.08651 3.09450 3.09550 3.10006 3.11288 3.11648 3.13187 3.13525 3.14159 3.14874 3.15151 3.16211 3.16773 3.16908 3.18215 3.21120 3.22694 3.25937 3.30928 3.31315 3.32880 3.33290 3.34555 3.35296 3.38501 3.40153 3.55838 3.66925 3.69833 3.71043 3.72797 3.74759 3.76487 3.77015 3.79101 3.81278 3.81430 3.82495 3.84842 3.85419 3.86492 3.88045 3.89359 3.90592 3.92305 3.92521 3.92977 3.93900 3.94250 3.94791 3.95523 3.95932 3.99665 4.10217 4.21224 4.23874 4.37413 4.64884 4.67027 5.00182 5.02423 5.03167 5.04379 5.04792 5.06595 5.06671 5.15997 5.20554 5.33953 5.35541 5.38199 5.38715 5.40094 5.43453 5.45744 5.47149 5.49196 5.62823 5.66356 5.66882 5.68994 5.69662 5.72577 5.72675 5.73247 5.77877 6.33481 6.34918 6.39752 6.44537 6.44765 6.47299 6.51157 6.62831 6.69920 14.56382 49.88848 49.89276 49.90607 49.91185 49.92555 49.93054 49.94500 49.97092 49.99976 66.83546 66.86507 66.86610 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 1.019866 -0.467735 -0.477001 -0.452416 -0.990168 0.493323 0.318322 0.367577 0.385705 -0.715444 0.413793 -0.732841 0.311370 0.303875 0.389618 -0.759625 0.392740 -0.653568 0.308772 -0.736948 0.326110 -0.743594 0.412675 0.316074 -0.841561 0.394894 0.424121 -0.864437 0.426105 0.430396 -1.00000 -5.4279 2.7107 -1.3086 6.2067 -129.6339 -112.7292 -93.7358 -0.7068 18.6754 -3.7955 -17.6009 -0.6962 18.2972 -0.7068 18.6754 -3.7955 -85.0704 -28.9454 50.9733 -1.6830 6.9014 -57.8293 -33.4134 6.7784 -26.3126 13.7350 -3092.7793 -1519.2843 -954.1153 -57.8619 185.4558 34.3464 -50.6605 138.5902 44.5550 -717.1685 -626.2884 -370.5634 -65.7304 42.1169 13.2160 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-198 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF30 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5955291 RMSD=1.191e-09 Dipole=-0.0725507,-2.0735833,-1.2875822 Quadrupole=7.7112735,-11.4353953,3.7241218,-14.1399121,-7.0729547,5.2240262 PG=C01 [X(B1F3H17O9)] 0 0.5086702191 -0.5399383001 1.1998450293 0 0.9467969019 0.545687716 2.010668633 0 1.5404362588 -0.8173712166 0.2410274507 0 0.408116123 -1.7040301265 2.0318224826 0 -0.7377963596 -0.2004652692 0.5855212924 0 -1.1769766609 -0.9747552887 0.1624487178 0 0.2703170448 -3.2929134562 1.0680928169 0 -0.9340969342 2.8163311539 -1.0191008159 0 2.1282703701 2.1051085626 -0.6218480575 0 -0.9870227353 -1.1930688641 -3.1915352155 0 -0.7335571035 -0.3280594699 -2.7984078395 0 1.4283717404 3.0746101561 0.7858048005 0 1.2526196626 2.2741921222 1.3069127044 0 -0.1584667138 -1.5815170295 -3.4980999616 0 0.5519042276 3.3111796768 0.4118913591 0 -1.1067472714 3.5091614275 -0.3522674926 0 -1.5974885565 3.0265324018 0.3466590531 0 0.0114064211 -4.0246432658 0.4817264203 0 0.7919492218 -4.1951290422 -0.0601551037 0 2.3504669718 1.4457832495 -1.314072603 0 2.2550666442 0.5984030245 -0.8496594087 0 -2.2654348571 1.852820128 1.587866079 0 -1.7633943814 1.0681538517 1.2707328393 0 -3.1906930093 1.6485038265 1.405660739 0 -0.4168543158 1.1670118828 -1.8361912158 0 0.549960325 1.3222957372 -1.8567296174 0 -0.5474578787 0.7231219348 -0.9685942026 0 -1.8508512669 -2.321335069 -0.7762504704 0 -1.2161984082 -2.9988337457 -0.4680518433 0 -1.5283019345 -2.0311253212 -1.6556039015 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:.5087,-.5399,1.1998;.9468,.5457,2.0107;1.5404,-.8174,.241;.4081,-1.704,2.0318;-.7378,-.2005,.5855;-1.177,-.9748,.1624;.2703,-3.2929,1.0681;-.9341,2.8163,-1.0191;2.1283,2.1051,-.6218;-.987,-1.1931,-3.1915;-.7336,-.3281,-2.7984;1.4284,3.0746,.7858;1.2526,2.2742,1.3069;-.1585,-1.5815,-3.4981;.5519,3.3112,.4119;-1.1067,3.5092,-.3523;-1.5975,3.0265,.3467;.0114,-4.0246,.4817;.7919,-4.1951,-.0602;2.3505,1.4458,-1.3141;2.2551,.5984,-.8497;-2.2654,1.8528,1.5879;-1.7634,1.0682,1.2707;-3.1907,1.6485,1.4057;-.4169,1.167,-1.8362;.55,1.3223,-1.8567;-.5475,.7231,-.9686;-1.8509,-2.3213,-.7762;-1.2162,-2.9988,-.4681;-1.5283,-2.0311,-1.6556; 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/ CONF30 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 1067.3678827989 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) -0.0332972159 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424069 0.000000 1.435563 2.311270 0.000000 1.434367 2.313408 2.296793 0.000000 1.430495 2.329301 2.385287 2.380254 0.000000 2.026490 3.199700 2.723101 2.557131 0.985594 0.000000 2.766413 4.010104 2.902680 1.863415 3.288222 2.879012 0.000000 4.274324 4.227657 4.573295 5.616345 3.422632 3.978365 6.567333 0.000000 3.596935 3.279911 3.103384 4.950802 3.871402 4.585340 5.953699 3.168871 0.000000 4.684858 5.816000 4.279215 5.430558 3.913251 3.366445 4.912706 4.560434 5.214050 0.000000 4.192141 5.168582 3.827354 5.150518 3.386336 3.062925 4.974731 3.618472 4.341402 0.983379 0.000000 3.752631 2.850904 3.931521 5.042706 3.931732 4.855283 6.478127 2.984234 1.846965 6.313988 5.394319 0.000000 2.912774 1.891171 3.282791 4.130972 3.256699 4.215257 5.658146 3.238207 2.124964 6.105238 5.250740 0.971139 0.000000 4.858050 6.007757 4.177471 5.560222 4.349585 3.847745 4.895186 5.107652 5.205113 0.965080 1.546433 6.522991 6.320269 0.000000 3.931138 3.218691 4.248685 5.272303 3.745013 4.628227 6.642585 2.121512 2.237891 5.970028 5.020208 0.981821 1.538639 6.303264 0.000000 4.627509 4.310764 5.106708 5.929255 3.844074 4.513909 7.083922 0.976979 3.536860 5.494247 4.565867 2.812627 3.137617 6.058919 1.836916 0.000000 4.228894 3.923889 4.963197 5.407444 3.348080 4.027539 6.629069 1.532832 3.958321 5.540444 4.678794 3.057939 3.100197 6.171473 2.169140 0.980947 0.000000 3.592511 4.909231 3.561244 2.818762 3.898258 3.288770 0.972774 7.067205 6.578210 4.744210 4.997898 7.245664 6.472779 4.672980 7.356039 7.661855 7.233662 0.000000 3.876631 5.175677 3.472779 3.275557 4.326010 3.781141 1.535916 7.284187 6.464847 4.688566 4.977894 7.346413 6.628213 4.421959 7.524966 7.940181 7.617566 0.965375 0.000000 3.695279 3.719458 2.862928 4.988894 3.981954 4.525702 5.697103 3.571242 0.981456 4.650510 3.854993 2.812974 2.959915 4.497696 3.113436 4.139436 4.565430 6.214633 5.985080 0.000000 2.923387 3.145763 1.924763 4.124968 3.413966 3.908722 4.770676 3.888275 1.529097 4.382339 3.686167 3.080547 2.909291 4.194214 3.442591 4.474562 4.708415 5.308404 5.073655 0.970996 0.000000 3.683953 3.493679 4.840305 4.471706 2.748519 3.348393 5.760102 3.081735 4.924544 5.809858 5.132473 3.972440 3.554321 6.488531 3.383361 2.801810 1.834216 6.399385 6.974329 5.467493 5.286778 0.000000 2.784468 2.857554 3.940913 3.602738 1.769396 2.397010 4.816218 2.997865 4.449965 5.062383 4.423560 3.801104 3.248412 5.686679 3.336073 3.003970 2.171793 5.450599 6.000266 4.873159 4.567796 0.984032 0.000000 4.303130 4.324472 5.460814 4.958124 3.179311 3.533004 6.042363 3.512195 5.710574 5.836515 5.255332 4.873783 4.488236 6.608653 4.214155 3.300786 2.357700 6.579642 7.222057 6.175961 5.987109 0.964908 1.546672 0.000000 3.603858 4.128428 3.476147 4.887227 2.799587 3.026469 5.366377 1.911918 2.971921 2.780653 1.805935 3.730771 3.727210 3.222284 3.254201 2.857210 3.101056 5.701704 5.776510 2.829910 2.904432 3.951171 3.387613 4.293672 0.000000 3.579423 3.964514 3.155915 4.929463 3.153047 3.512241 5.471101 2.266316 2.151463 3.235905 2.293000 3.290167 3.377643 3.409999 3.017003 3.128972 3.517226 5.860731 5.807600 1.884556 2.108459 4.480306 3.898361 4.974142 0.979421 0.000000 2.722656 3.337707 2.862797 3.975763 1.817833 2.135027 4.576613 2.129217 3.031442 2.967570 2.118451 3.537134 3.289989 3.443991 3.132472 2.907693 2.852745 4.995702 5.177689 3.006587 2.807818 3.280724 2.571407 3.671527 0.983270 1.533662 0.000000 3.556075 4.879915 3.846764 3.656402 2.755250 1.774413 2.974041 5.224464 5.954045 2.802282 3.051330 6.504579 5.923679 3.289371 6.237799 5.893059 5.470357 2.819888 3.317874 5.668466 5.038732 4.815028 3.960609 4.723932 3.917702 4.495262 3.317310 0.000000 3.435581 4.835932 3.586169 3.250275 3.028160 2.120369 2.157765 5.848024 6.104044 3.275770 3.577225 6.741856 6.086901 3.508386 6.611865 6.509945 6.092140 1.860478 2.372796 5.761204 5.013523 5.372731 4.456813 5.385831 4.457020 4.870308 3.814539 0.978149 0.000000 3.811362 5.119339 3.806253 4.177777 2.999810 2.131821 3.499380 4.925043 5.616725 1.831504 2.199558 6.385212 5.919948 2.339527 6.094425 5.707116 5.440013 3.303482 3.551329 5.220190 4.677376 5.113560 4.268987 5.067007 3.390577 3.950324 3.003317 0.980572 1.563377 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:-.5116,-1.3261,-.1302;.646,-2.1539,-.1841;-.7527,-.8202,-1.4518;-1.6361,-2.1548,.1955;-.3062,-.2853,.8294;-1.1342,.2054,1.0417;-3.2779,-1.3298,-.1142;2.599,1.5108,.6092;2.1601,-.0008,-2.1411;-1.5069,3.2463,-.3536;-.6053,2.8564,-.3985;3.14,-.9896,-.9273;2.3555,-1.4742,-.6224;-1.8419,3.2081,-1.2579;3.2852,-.312,-.2318;3.3085,1.0039,1.0497;2.8239,.4898,1.7302;-4.0572,-.7477,-.126;-4.1911,-.5329,-1.0577;1.4866,.5147,-2.6349;.659,.0509,-2.4279;1.6645,-.5196,2.7309;.9081,-.4624,2.1041;1.3767,-.0371,3.5154;.9576,1.9621,-.2613;1.1897,1.65,-1.1602;.5494,1.166,.1467;-2.5772,1.216,1.2543;-3.1843,.6517,.7349;-2.3069,1.9431,.6544; 0.5456924 0.3668924 0.3275417 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= 1.34D-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 -1012.59552906934 -1012.59552907 1 1.009316863750e+03 -4.551481285363e+03 1.462223631449e+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. PT3790.200S Tue Aug 1 20:09:17 2023 -24.64181 -24.64073 -24.63763 -19.12859 -19.12180 -19.12019 -19.11893 -19.11605 -19.11519 -19.11206 -19.11203 -19.10677 -6.84962 -1.19316 -1.15171 -1.14721 -1.02201 -1.01792 -1.01241 -1.01097 -1.00346 -1.00122 -0.99881 -0.99120 -0.98410 -0.57145 -0.53923 -0.53644 -0.53272 -0.52615 -0.52589 -0.52204 -0.52114 -0.51693 -0.51100 -0.49332 -0.48981 -0.43255 -0.42379 -0.41845 -0.41311 -0.41155 -0.40910 -0.40402 -0.39752 -0.39542 -0.39309 -0.38902 -0.38125 -0.37607 -0.36640 -0.35168 -0.32592 -0.32243 -0.32063 -0.31888 -0.31803 -0.31466 -0.31341 -0.31074 -0.30895 -0.00243 0.02090 0.02816 0.03155 0.06393 0.07567 0.07796 0.08336 0.09575 0.11207 0.11742 0.12038 0.12903 0.13300 0.14051 0.14335 0.14933 0.15369 0.16277 0.16511 0.16999 0.17459 0.17913 0.18223 0.18896 0.19379 0.19627 0.20556 0.20833 0.21548 0.22137 0.22523 0.23183 0.23288 0.23729 0.24406 0.25093 0.25549 0.26008 0.26462 0.26749 0.26878 0.27328 0.27508 0.28090 0.28439 0.28686 0.29168 0.29926 0.30613 0.31101 0.31604 0.33021 0.33993 0.34372 0.35767 0.36319 0.37124 0.38102 0.38404 0.39130 0.41206 0.42942 0.45315 0.46284 0.47397 0.48552 0.48934 0.50077 0.50675 0.51844 0.52503 0.52749 0.53361 0.54244 0.55179 0.55622 0.57143 0.57282 0.57980 0.58553 0.59751 0.59995 0.61422 0.62862 0.63888 0.64990 0.65961 0.66817 0.68098 0.69647 0.70530 0.76044 0.79282 0.94706 0.95731 0.96556 0.97265 0.97452 0.98258 0.99438 1.00329 1.00616 1.01448 1.02420 1.03364 1.03504 1.03747 1.05379 1.05783 1.06630 1.07216 1.07951 1.09020 1.10465 1.10709 1.11114 1.12666 1.13331 1.14113 1.17424 1.18753 1.22184 1.24188 1.25136 1.27330 1.28199 1.28554 1.29979 1.30566 1.31494 1.32301 1.33835 1.34136 1.35020 1.36215 1.36765 1.37319 1.38046 1.38500 1.40017 1.41145 1.41691 1.42532 1.42855 1.44117 1.44531 1.45096 1.46621 1.46839 1.47842 1.48134 1.49514 1.50476 1.52103 1.53711 1.53825 1.55694 1.57182 1.58463 1.59468 1.60633 1.61251 1.62885 1.64822 1.65103 1.67887 1.69878 1.70897 1.71997 1.73307 1.75250 1.76112 1.77709 1.78006 1.78997 1.84303 1.86463 1.97103 2.03703 2.04438 2.05037 2.08935 2.12132 2.17378 2.18920 2.22431 2.24368 2.26387 2.27966 2.30688 2.30841 2.32310 2.34851 2.36944 2.40557 2.42455 2.43677 2.47905 2.48564 2.52265 2.58228 2.59039 2.60973 2.64378 2.70021 2.70279 2.70781 2.72528 2.73947 2.74846 2.75964 2.76885 2.77473 2.79015 2.82064 2.82650 2.89782 3.07344 3.08651 3.09450 3.09550 3.10006 3.11288 3.11648 3.13187 3.13525 3.14159 3.14874 3.15151 3.16211 3.16773 3.16908 3.18215 3.21120 3.22694 3.25937 3.30928 3.31315 3.32880 3.33290 3.34555 3.35296 3.38501 3.40153 3.55838 3.66925 3.69833 3.71043 3.72797 3.74759 3.76487 3.77015 3.79101 3.81278 3.81430 3.82495 3.84842 3.85419 3.86492 3.88045 3.89359 3.90592 3.92305 3.92521 3.92977 3.93900 3.94250 3.94791 3.95523 3.95932 3.99665 4.10217 4.21224 4.23874 4.37413 4.64884 4.67027 5.00182 5.02423 5.03167 5.04379 5.04792 5.06595 5.06671 5.15997 5.20554 5.33953 5.35541 5.38199 5.38715 5.40094 5.43453 5.45744 5.47149 5.49196 5.62823 5.66356 5.66882 5.68994 5.69662 5.72577 5.72675 5.73247 5.77877 6.33481 6.34918 6.39752 6.44537 6.44765 6.47299 6.51157 6.62831 6.69920 14.56382 49.88848 49.89276 49.90607 49.91185 49.92555 49.93054 49.94500 49.97092 49.99976 66.83546 66.86507 66.86610 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 1.019866 -0.467735 -0.477001 -0.452416 -0.990168 0.493323 0.318322 0.367577 0.385705 -0.715444 0.413793 -0.732841 0.311370 0.303875 0.389618 -0.759625 0.392740 -0.653568 0.308772 -0.736948 0.326110 -0.743594 0.412675 0.316074 -0.841561 0.394894 0.424121 -0.864437 0.426105 0.430396 -1.00000 -5.4279 2.7107 -1.3086 6.2067 -129.6339 -112.7292 -93.7358 -0.7068 18.6754 -3.7955 -17.6009 -0.6962 18.2972 -0.7068 18.6754 -3.7955 -85.0704 -28.9454 50.9733 -1.6830 6.9014 -57.8293 -33.4134 6.7784 -26.3126 13.7350 -3092.7793 -1519.2843 -954.1153 -57.8619 185.4558 34.3464 -50.6605 138.5902 44.5550 -717.1685 -626.2884 -370.5634 -65.7304 42.1169 13.2160 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-198 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF30 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5955291 RMSD=1.191e-09 Dipole=-0.0725507,-2.0735833,-1.2875822 Quadrupole=7.7112735,-11.4353953,3.7241218,-14.1399121,-7.0729547,5.2240262 PG=C01[X(B1F3H17O9)] 0 0.5086702191 -0.5399383001 1.1998450293 0 0.9467969019 0.545687716 2.010668633 0 1.5404362588 -0.8173712166 0.2410274507 0 0.408116123 -1.7040301265 2.0318224826 0 -0.7377963596 -0.2004652692 0.5855212924 0 -1.1769766609 -0.9747552887 0.1624487178 0 0.2703170448 -3.2929134562 1.0680928169 0 -0.9340969342 2.8163311539 -1.0191008159 0 2.1282703701 2.1051085626 -0.6218480575 0 -0.9870227353 -1.1930688641 -3.1915352155 0 -0.7335571035 -0.3280594699 -2.7984078395 0 1.4283717404 3.0746101561 0.7858048005 0 1.2526196626 2.2741921222 1.3069127044 0 -0.1584667138 -1.5815170295 -3.4980999616 0 0.5519042276 3.3111796768 0.4118913591 0 -1.1067472714 3.5091614275 -0.3522674926 0 -1.5974885565 3.0265324018 0.3466590531 0 0.0114064211 -4.0246432658 0.4817264203 0 0.7919492218 -4.1951290422 -0.0601551037 0 2.3504669718 1.4457832495 -1.314072603 0 2.2550666442 0.5984030245 -0.8496594087 0 -2.2654348571 1.852820128 1.587866079 0 -1.7633943814 1.0681538517 1.2707328393 0 -3.1906930093 1.6485038265 1.405660739 0 -0.4168543158 1.1670118828 -1.8361912158 0 0.549960325 1.3222957372 -1.8567296174 0 -0.5474578787 0.7231219348 -0.9685942026 0 -1.8508512669 -2.321335069 -0.7762504704 0 -1.2161984082 -2.9988337457 -0.4680518433 0 -1.5283019345 -2.0311253212 -1.6556039015 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:.5087,-.5399,1.1998;.9468,.5457,2.0107;1.5404,-.8174,.241;.4081,-1.704,2.0318;-.7378,-.2005,.5855;-1.177,-.9748,.1624;.2703,-3.2929,1.0681;-.9341,2.8163,-1.0191;2.1283,2.1051,-.6218;-.987,-1.1931,-3.1915;-.7336,-.3281,-2.7984;1.4284,3.0746,.7858;1.2526,2.2742,1.3069;-.1585,-1.5815,-3.4981;.5519,3.3112,.4119;-1.1067,3.5092,-.3523;-1.5975,3.0265,.3467;.0114,-4.0246,.4817;.7919,-4.1951,-.0602;2.3505,1.4458,-1.3141;2.2551,.5984,-.8497;-2.2654,1.8528,1.5879;-1.7634,1.0682,1.2707;-3.1907,1.6485,1.4057;-.4169,1.167,-1.8362;.55,1.3223,-1.8567;-.5475,.7231,-.9686;-1.8509,-2.3213,-.7762;-1.2162,-2.9988,-.4681;-1.5283,-2.0311,-1.6556; 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/ CONF30 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 1067.3678827989 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) -0.0332972159 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424069 0.000000 1.435563 2.311270 0.000000 1.434367 2.313408 2.296793 0.000000 1.430495 2.329301 2.385287 2.380254 0.000000 2.026490 3.199700 2.723101 2.557131 0.985594 0.000000 2.766413 4.010104 2.902680 1.863415 3.288222 2.879012 0.000000 4.274324 4.227657 4.573295 5.616345 3.422632 3.978365 6.567333 0.000000 3.596935 3.279911 3.103384 4.950802 3.871402 4.585340 5.953699 3.168871 0.000000 4.684858 5.816000 4.279215 5.430558 3.913251 3.366445 4.912706 4.560434 5.214050 0.000000 4.192141 5.168582 3.827354 5.150518 3.386336 3.062925 4.974731 3.618472 4.341402 0.983379 0.000000 3.752631 2.850904 3.931521 5.042706 3.931732 4.855283 6.478127 2.984234 1.846965 6.313988 5.394319 0.000000 2.912774 1.891171 3.282791 4.130972 3.256699 4.215257 5.658146 3.238207 2.124964 6.105238 5.250740 0.971139 0.000000 4.858050 6.007757 4.177471 5.560222 4.349585 3.847745 4.895186 5.107652 5.205113 0.965080 1.546433 6.522991 6.320269 0.000000 3.931138 3.218691 4.248685 5.272303 3.745013 4.628227 6.642585 2.121512 2.237891 5.970028 5.020208 0.981821 1.538639 6.303264 0.000000 4.627509 4.310764 5.106708 5.929255 3.844074 4.513909 7.083922 0.976979 3.536860 5.494247 4.565867 2.812627 3.137617 6.058919 1.836916 0.000000 4.228894 3.923889 4.963197 5.407444 3.348080 4.027539 6.629069 1.532832 3.958321 5.540444 4.678794 3.057939 3.100197 6.171473 2.169140 0.980947 0.000000 3.592511 4.909231 3.561244 2.818762 3.898258 3.288770 0.972774 7.067205 6.578210 4.744210 4.997898 7.245664 6.472779 4.672980 7.356039 7.661855 7.233662 0.000000 3.876631 5.175677 3.472779 3.275557 4.326010 3.781141 1.535916 7.284187 6.464847 4.688566 4.977894 7.346413 6.628213 4.421959 7.524966 7.940181 7.617566 0.965375 0.000000 3.695279 3.719458 2.862928 4.988894 3.981954 4.525702 5.697103 3.571242 0.981456 4.650510 3.854993 2.812974 2.959915 4.497696 3.113436 4.139436 4.565430 6.214633 5.985080 0.000000 2.923387 3.145763 1.924763 4.124968 3.413966 3.908722 4.770676 3.888275 1.529097 4.382339 3.686167 3.080547 2.909291 4.194214 3.442591 4.474562 4.708415 5.308404 5.073655 0.970996 0.000000 3.683953 3.493679 4.840305 4.471706 2.748519 3.348393 5.760102 3.081735 4.924544 5.809858 5.132473 3.972440 3.554321 6.488531 3.383361 2.801810 1.834216 6.399385 6.974329 5.467493 5.286778 0.000000 2.784468 2.857554 3.940913 3.602738 1.769396 2.397010 4.816218 2.997865 4.449965 5.062383 4.423560 3.801104 3.248412 5.686679 3.336073 3.003970 2.171793 5.450599 6.000266 4.873159 4.567796 0.984032 0.000000 4.303130 4.324472 5.460814 4.958124 3.179311 3.533004 6.042363 3.512195 5.710574 5.836515 5.255332 4.873783 4.488236 6.608653 4.214155 3.300786 2.357700 6.579642 7.222057 6.175961 5.987109 0.964908 1.546672 0.000000 3.603858 4.128428 3.476147 4.887227 2.799587 3.026469 5.366377 1.911918 2.971921 2.780653 1.805935 3.730771 3.727210 3.222284 3.254201 2.857210 3.101056 5.701704 5.776510 2.829910 2.904432 3.951171 3.387613 4.293672 0.000000 3.579423 3.964514 3.155915 4.929463 3.153047 3.512241 5.471101 2.266316 2.151463 3.235905 2.293000 3.290167 3.377643 3.409999 3.017003 3.128972 3.517226 5.860731 5.807600 1.884556 2.108459 4.480306 3.898361 4.974142 0.979421 0.000000 2.722656 3.337707 2.862797 3.975763 1.817833 2.135027 4.576613 2.129217 3.031442 2.967570 2.118451 3.537134 3.289989 3.443991 3.132472 2.907693 2.852745 4.995702 5.177689 3.006587 2.807818 3.280724 2.571407 3.671527 0.983270 1.533662 0.000000 3.556075 4.879915 3.846764 3.656402 2.755250 1.774413 2.974041 5.224464 5.954045 2.802282 3.051330 6.504579 5.923679 3.289371 6.237799 5.893059 5.470357 2.819888 3.317874 5.668466 5.038732 4.815028 3.960609 4.723932 3.917702 4.495262 3.317310 0.000000 3.435581 4.835932 3.586169 3.250275 3.028160 2.120369 2.157765 5.848024 6.104044 3.275770 3.577225 6.741856 6.086901 3.508386 6.611865 6.509945 6.092140 1.860478 2.372796 5.761204 5.013523 5.372731 4.456813 5.385831 4.457020 4.870308 3.814539 0.978149 0.000000 3.811362 5.119339 3.806253 4.177777 2.999810 2.131821 3.499380 4.925043 5.616725 1.831504 2.199558 6.385212 5.919948 2.339527 6.094425 5.707116 5.440013 3.303482 3.551329 5.220190 4.677376 5.113560 4.268987 5.067007 3.390577 3.950324 3.003317 0.980572 1.563377 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:-.5116,-1.3261,-.1302;.646,-2.1539,-.1841;-.7527,-.8202,-1.4518;-1.6361,-2.1548,.1955;-.3062,-.2853,.8294;-1.1342,.2054,1.0417;-3.2779,-1.3298,-.1142;2.599,1.5108,.6092;2.1601,-.0008,-2.1411;-1.5069,3.2463,-.3536;-.6053,2.8564,-.3985;3.14,-.9896,-.9273;2.3555,-1.4742,-.6224;-1.8419,3.2081,-1.2579;3.2852,-.312,-.2318;3.3085,1.0039,1.0497;2.8239,.4898,1.7302;-4.0572,-.7477,-.126;-4.1911,-.5329,-1.0577;1.4866,.5147,-2.6349;.659,.0509,-2.4279;1.6645,-.5196,2.7309;.9081,-.4624,2.1041;1.3767,-.0371,3.5154;.9576,1.9621,-.2613;1.1897,1.65,-1.1602;.5494,1.166,.1467;-2.5772,1.216,1.2543;-3.1843,.6517,.7349;-2.3069,1.9431,.6544; 0.5456924 0.3668924 0.3275417 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 3.55D-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 -1012.60200590069 -1012.64113822068 -0.039132319992 -1012.64132466967 -0.000186448988 -1012.64148168925 -0.000157019584 -1012.64149281821 -0.000011128957 -1012.64149382505 -0.000001006846 -1012.64149385648 -0.000000031422 -1012.64149387113 -0.000000014657 -1012.64149387127 -0.000000000132 -1012.64149387 9 1.009183941779e+03 -4.551950850486e+03 1.462780153741e+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. PT2700.900S Tue Aug 1 20:14:56 2023 -24.63992 -24.63892 -24.63559 -19.12823 -19.12158 -19.11990 -19.11833 -19.11563 -19.11474 -19.11176 -19.11167 -19.10456 -6.83964 -1.18949 -1.14880 -1.14429 -1.02054 -1.01655 -1.01112 -1.00948 -1.00198 -0.99964 -0.99729 -0.98964 -0.98204 -0.56815 -0.53765 -0.53453 -0.53129 -0.52443 -0.52410 -0.52062 -0.51966 -0.51547 -0.50886 -0.49053 -0.48699 -0.43127 -0.42318 -0.41736 -0.41274 -0.41149 -0.40896 -0.40387 -0.39722 -0.39509 -0.39297 -0.38906 -0.38057 -0.37539 -0.36546 -0.35049 -0.32601 -0.32245 -0.32064 -0.31885 -0.31804 -0.31464 -0.31323 -0.31076 -0.30846 -0.00280 0.02019 0.02743 0.03073 0.06236 0.07441 0.07646 0.08176 0.09323 0.11052 0.11543 0.11877 0.12643 0.13103 0.13834 0.14005 0.14638 0.15244 0.15960 0.16272 0.16801 0.17256 0.17575 0.17678 0.18617 0.18988 0.19158 0.20128 0.20433 0.21219 0.21790 0.22046 0.22387 0.22576 0.23190 0.23661 0.24492 0.25006 0.25594 0.25754 0.25837 0.26390 0.26535 0.26798 0.27243 0.27608 0.27921 0.28284 0.28502 0.29229 0.29979 0.30641 0.31287 0.32370 0.33037 0.33766 0.34938 0.35165 0.36327 0.37236 0.37762 0.39959 0.41327 0.41852 0.42811 0.43214 0.45251 0.45703 0.47039 0.47328 0.47819 0.48116 0.48660 0.49305 0.50503 0.51088 0.52280 0.52597 0.53509 0.54385 0.54869 0.55384 0.55827 0.56588 0.57028 0.57358 0.58055 0.59461 0.60094 0.61194 0.61332 0.62540 0.63247 0.64489 0.65361 0.66478 0.67393 0.67896 0.68873 0.69296 0.71108 0.71678 0.72348 0.73647 0.73892 0.74161 0.74711 0.75894 0.76631 0.77867 0.77936 0.79213 0.80027 0.80893 0.82508 0.83164 0.83912 0.84685 0.86358 0.86669 0.86945 0.88434 0.89026 0.89216 0.90864 0.91694 0.91980 0.92641 0.93833 0.94635 0.95065 0.96224 0.97893 0.98185 0.98611 0.98994 1.00034 1.00149 1.00783 1.01143 1.01620 1.01957 1.02894 1.03437 1.04647 1.05093 1.05360 1.05952 1.06574 1.07570 1.07741 1.07851 1.08759 1.08910 1.09811 1.11188 1.11691 1.12577 1.13693 1.14255 1.15080 1.16150 1.16888 1.17443 1.17913 1.18718 1.19608 1.20487 1.20717 1.21362 1.21698 1.22707 1.23777 1.24923 1.25105 1.26304 1.27209 1.28597 1.29058 1.29281 1.30113 1.30547 1.31979 1.33086 1.34000 1.34912 1.35162 1.35759 1.36260 1.37396 1.39443 1.40446 1.40575 1.41262 1.41950 1.42252 1.43686 1.44148 1.44643 1.47004 1.48015 1.48563 1.49629 1.50450 1.51162 1.52525 1.52844 1.54464 1.55642 1.56593 1.56853 1.58316 1.58994 1.61338 1.61656 1.62691 1.63706 1.64590 1.65858 1.67193 1.69350 1.69584 1.70718 1.72494 1.73606 1.74655 1.76871 1.77639 1.78230 1.81625 1.82652 1.85073 1.86419 1.87573 1.89778 1.91693 1.92556 1.95521 1.97850 1.98993 2.01837 2.02539 2.03530 2.07714 2.13494 2.14172 2.16487 2.17530 2.18779 2.19852 2.21659 2.22088 2.23530 2.25043 2.27967 2.28370 2.29960 2.31064 2.32611 2.35539 2.36335 2.39117 2.43013 2.53906 2.55423 2.62435 2.69515 2.70328 2.72958 2.73529 2.74634 2.75727 2.77629 2.77880 2.78835 2.80197 2.80924 2.81689 2.84507 2.86046 2.88406 2.88468 2.89728 2.90644 2.91826 3.00272 3.09975 3.11847 3.13435 3.13837 3.15593 3.16862 3.19170 3.19970 3.21529 3.23898 3.24655 3.25948 3.27164 3.27417 3.29063 3.32150 3.32393 3.33337 3.34869 3.36610 3.37008 3.38067 3.39001 3.40689 3.41227 3.42676 3.44087 3.44717 3.46983 3.47293 3.48567 3.49852 3.50724 3.51050 3.52123 3.52781 3.54254 3.56042 3.57148 3.57897 3.59914 3.60532 3.61810 3.62394 3.67638 3.72535 3.74702 3.78546 3.83066 3.84519 3.89451 3.90072 3.91160 3.92491 3.93758 3.95891 4.02563 4.03581 4.04411 4.07620 4.13321 4.14372 4.15443 4.16549 4.17362 4.17993 4.18118 4.18843 4.19838 4.21295 4.22938 4.25008 4.26250 4.29061 4.29780 4.32861 4.34810 4.35335 4.36800 4.38882 4.39799 4.43816 4.45447 4.63364 4.65717 4.66816 4.67651 4.70673 4.71464 4.72464 4.72672 4.74097 4.75468 4.76699 4.77015 4.77156 4.78647 4.80002 4.80637 4.82358 4.84730 4.85330 4.87602 4.90004 4.90140 4.91102 4.91872 4.92296 4.92958 4.93297 4.95871 4.97579 5.00929 5.01996 5.02287 5.02461 5.03240 5.03893 5.04849 5.05666 5.07213 5.07528 5.11724 5.12013 5.13484 5.15852 5.16707 5.17080 5.18741 5.21829 5.22626 5.22967 5.24107 5.25395 5.26197 5.26736 5.28078 5.28647 5.29529 5.29620 5.30450 5.31853 5.32695 5.33651 5.35031 5.35780 5.36444 5.37360 5.38834 5.40755 5.41460 5.42002 5.42342 5.42762 5.43839 5.44087 5.45004 5.46355 5.48412 5.50781 5.54223 5.57217 5.58376 5.58942 5.59235 5.60155 5.60883 5.61288 5.61805 5.62249 5.63963 5.64265 5.66539 5.68389 5.69031 5.70473 5.70808 5.73595 5.74013 5.75674 5.77526 5.79161 5.81399 5.83629 5.86004 5.86344 5.89636 5.90836 5.92608 5.92926 5.96702 6.00845 6.14623 6.46928 6.51174 6.51866 6.53144 6.58586 6.63858 6.65628 6.66174 6.66343 6.68560 6.69122 6.72413 6.74475 6.79489 6.81695 6.86204 6.87501 6.92615 6.94638 6.96081 6.96609 6.97404 6.98392 6.99571 7.01024 7.01915 7.03083 7.03999 7.04416 7.06432 7.07558 7.08853 7.09543 7.09912 7.12365 7.13214 7.13676 7.17322 7.23956 7.32702 7.37915 7.41874 7.43611 7.46836 7.65382 8.07336 8.08368 14.36331 14.36733 14.37011 14.37451 14.38025 14.38106 14.38272 14.38838 14.39125 14.39472 14.40021 14.40295 14.40833 14.41291 14.42356 14.43862 14.44081 14.45053 14.45973 14.46330 14.46923 14.47507 14.48405 14.49063 14.53546 14.55479 14.64392 14.67493 14.68239 14.68333 14.70779 14.71016 14.71532 14.72278 14.73164 14.78696 14.99318 15.06988 15.07515 15.07804 15.08466 15.09083 15.09395 15.09526 15.09868 16.05067 19.35713 19.37445 19.38079 19.38536 19.40139 19.40527 19.41954 19.44411 19.46608 19.47886 19.54458 19.57887 19.60814 19.64707 19.65723 50.01231 50.02500 50.04471 50.05125 50.06252 50.06655 50.07508 50.09253 50.23411 67.00438 67.06455 67.07932 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 1.380339 -0.531023 -0.505887 -0.542728 -1.259976 0.552869 0.368295 0.367487 0.414325 -0.763537 0.484839 -0.781662 0.354715 0.279046 0.410319 -0.800375 0.425900 -0.683099 0.285724 -0.798373 0.354935 -0.835757 0.532917 0.295753 -0.905169 0.376504 0.540103 -0.939929 0.452371 0.471075 -1.00000 -5.2033 2.7916 -1.1928 6.0242 -127.0203 -111.3235 -92.8067 -0.7594 17.7285 -3.8063 -16.6368 -0.9400 17.5768 -0.7594 17.7285 -3.8063 -81.3772 -26.5056 49.3265 -1.4653 7.3537 -55.6241 -31.9970 7.1577 -25.1604 13.0274 -3031.1471 -1500.1654 -944.4411 -54.4547 175.6993 30.5437 -47.8396 133.1713 41.4342 -709.7156 -616.4689 -368.4433 -64.4454 39.5292 11.8040 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-198 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF30 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6414939 RMSD=8.511e-09 Dipole=-0.1191171,-1.9805625,-1.2963511 Quadrupole=7.3320946,-10.8148284,3.4827338,-13.3846217,-6.9400852,5.0445158 PG=C01 [X(B1F3H17O9)] 0 0.5086702191 -0.5399383001 1.1998450293 0 0.9467969019 0.545687716 2.010668633 0 1.5404362588 -0.8173712166 0.2410274507 0 0.408116123 -1.7040301265 2.0318224826 0 -0.7377963596 -0.2004652692 0.5855212924 0 -1.1769766609 -0.9747552887 0.1624487178 0 0.2703170448 -3.2929134562 1.0680928169 0 -0.9340969342 2.8163311539 -1.0191008159 0 2.1282703701 2.1051085626 -0.6218480575 0 -0.9870227353 -1.1930688641 -3.1915352155 0 -0.7335571035 -0.3280594699 -2.7984078395 0 1.4283717404 3.0746101561 0.7858048005 0 1.2526196626 2.2741921222 1.3069127044 0 -0.1584667138 -1.5815170295 -3.4980999616 0 0.5519042276 3.3111796768 0.4118913591 0 -1.1067472714 3.5091614275 -0.3522674926 0 -1.5974885565 3.0265324018 0.3466590531 0 0.0114064211 -4.0246432658 0.4817264203 0 0.7919492218 -4.1951290422 -0.0601551037 0 2.3504669718 1.4457832495 -1.314072603 0 2.2550666442 0.5984030245 -0.8496594087 0 -2.2654348571 1.852820128 1.587866079 0 -1.7633943814 1.0681538517 1.2707328393 0 -3.1906930093 1.6485038265 1.405660739 0 -0.4168543158 1.1670118828 -1.8361912158 0 0.549960325 1.3222957372 -1.8567296174 0 -0.5474578787 0.7231219348 -0.9685942026 0 -1.8508512669 -2.321335069 -0.7762504704 0 -1.2161984082 -2.9988337457 -0.4680518433 0 -1.5283019345 -2.0311253212 -1.6556039015