Gaussian 16 GINC-CIBELES12 LAMSABHI Optimization acidity/ CONF2 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0174,-1.3555,-.7285;-2.3937,-1.2052,-.9924;-.7721,-1.0125,.6182;-.6856,-2.7108,-.9024;-.2191,-.4828,-1.5688;-.5041,-.5141,-2.4883;2.3691,2.0734,-.0789;-.0122,2.6142,.6206;2.6861,-1.8154,-.574;-.5599,2.3037,-1.0133;-1.5103,2.2316,-.794;2.5894,-.5384,-1.7838;2.8378,.2081,-1.2022;-.3121,1.3821,-1.2026;1.615,-.5207,-1.7722;.163,2.7619,1.5784;.9057,2.1848,1.7799;3.0891,1.4606,.1003;2.7359,.8748,.8033;2.6383,-2.4325,.191;1.7925,-2.8776,.0779;-2.0252,1.2797,2.312;-1.7416,.3917,2.0704;-1.2315,1.8317,2.1368;-3.1898,1.7877,-.1555;-2.8618,1.6327,.7557;-3.2315,.9038,-.5356;2.0384,-.3644,1.9073;2.259,-1.1512,1.3618;1.0974,-.2341,1.75; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228674/Gau-27696.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228674/" 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/ CONF2 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 7 8 8 9 9 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 6 14 15 18 10 16 12 20 11 14 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 29 30 1.4095 1.4112 1.4062 1.4508 0.9631 1.9028 1.8457 0.9623 1.7511 0.9848 1.7617 0.9841 0.978 0.9729 1.8508 0.9784 0.9746 1.8244 0.9619 1.7668 0.9809 1.8003 0.9625 1.7766 0.963 0.9825 1.8018 0.9808 0.9631 0.9825 0.9629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 8 8 11 9 9 13 8 8 17 7 7 13 9 9 21 23 23 24 11 11 26 19 19 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 14 15 14 15 15 11 14 14 13 15 15 17 24 24 13 19 19 21 29 29 24 26 26 26 27 27 29 30 30 108.8138 108.0606 111.3917 108.1324 108.1134 112.2311 111.748 116.8169 126.7428 101.5998 100.8517 95.1595 96.1895 105.6592 102.7913 97.5192 93.4306 103.4629 104.5473 95.0479 103.1387 101.6032 104.1425 92.9771 103.9572 94.0382 102.9063 103.6203 95.7788 96.3709 93.152 97.0827 103.6518 97.1062 100.6801 103.7095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 10 12 10 12 5 5 18 16 22 20 10 12 10 12 5 5 18 16 22 20 8 9 11 13 14 15 19 24 26 29 8 9 11 13 14 15 19 24 26 29 16 20 25 18 10 12 28 22 25 28 16 20 25 18 10 12 28 22 25 28 3 1 1 3 7 7 5 1 1 1 3 1 1 3 7 7 5 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.8071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.6065 169.9215 170.0483 191.1302 176.7579 173.5615 173.139 173.2348 176.459 187.7418 187.3228 172.8336 176.6085 184.4503 175.2918 175.1327 184.624 185.3445 186.7513 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 2 3 3 3 4 4 4 1 1 6 6 15 15 1 1 6 6 14 14 11 11 14 14 8 8 14 14 9 9 15 15 13 13 15 15 8 8 17 17 7 7 13 13 9 9 21 21 23 23 24 24 1 1 1 1 1 1 1 1 1 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 22 22 22 22 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 25 25 25 25 18 18 18 18 20 20 20 20 22 22 22 22 28 28 28 28 28 28 28 28 25 25 25 25 6 14 15 6 14 15 6 14 15 8 11 8 11 8 11 9 13 9 13 9 13 17 24 17 24 26 27 26 27 7 19 7 19 21 29 21 29 23 26 23 26 29 30 29 30 19 30 19 30 11 27 11 27 -46.1204 70.2535 -169.5394 -165.6289 -49.255 70.9521 75.199 -168.4271 -48.22 63.1852 -35.0621 -177.1353 84.6174 -74.2005 -172.4478 -2.4133 -100.2662 -131.384 130.7632 125.5669 27.714 132.4244 28.5769 28.1172 -75.7303 -19.2186 -122.9235 86.8787 -16.8262 -129.3806 -25.0511 -35.4819 68.8476 130.0568 27.1803 26.4066 -76.4699 69.8722 -26.4123 -35.6528 -131.9372 125.0986 20.2818 23.6821 -81.1347 -21.5855 80.0022 -126.2735 -24.6858 -82.481 14.3959 21.5337 118.4106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1061.1845568323 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= 1.75D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 72 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00209 0.00256 0.00292 0.00331 0.00406 0.00474 0.00623 0.00725 0.00762 0.00856 0.00917 0.01072 0.01310 0.01359 0.01522 0.01690 0.01920 0.02399 0.02730 0.02856 0.03169 0.03251 0.03877 0.04211 0.04421 0.04686 0.05126 0.05242 0.05431 0.05617 0.05669 0.05894 0.06137 0.06230 0.06300 0.06403 0.06592 0.06641 0.06817 0.06854 0.07023 0.07193 0.07424 0.07639 0.07833 0.07988 0.08343 0.08567 0.08919 0.09237 0.10227 0.10556 0.10933 0.12102 0.14264 0.22022 0.23102 0.26468 0.33750 0.35302 0.39121 0.41218 0.43111 0.45707 0.47125 0.47908 0.49274 0.49625 0.50396 0.51055 0.51169 0.51996 0.53149 0.54667 0.54853 0.55097 0.55449 0.55637 0.57154 0.68875 0.77579 1.04440 1.33564 -8.93426068e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 2.69256 2.69956 2.69605 2.72364 1.82377 3.46463 3.44662 1.82445 3.36469 1.86403 3.47443 1.85612 1.85012 1.85072 3.57473 1.85120 1.85050 3.48450 1.82466 3.46364 1.86029 3.39840 1.83371 3.53012 1.83088 1.85575 3.52475 1.85261 1.83319 1.85380 1.83240 1.88807 1.88334 1.95511 1.87803 1.89420 1.96228 1.94758 1.95931 2.14558 1.89734 1.81201 1.67421 1.72318 1.82888 1.78679 1.74296 1.57324 1.81522 1.83128 1.64846 1.78236 1.88501 1.83369 1.60545 1.80106 1.58831 1.71777 1.79238 1.57210 1.71278 1.61656 1.65034 1.80465 1.73004 1.79746 1.78670 3.10599 2.93065 2.89172 2.99417 3.27537 3.13927 3.05258 2.94811 2.92313 2.91279 3.29125 3.24369 3.05880 3.05054 3.28644 3.06592 3.00712 3.16434 3.21569 3.23900 -0.83751 1.29745 -3.00557 -2.92094 -0.78598 1.19418 1.28690 -2.86133 -0.88116 1.05147 -0.70222 -3.10462 1.42488 -1.21456 -2.96825 0.21010 -1.52749 -2.01429 2.53130 2.32507 0.58747 2.19279 0.40201 0.36759 -1.42319 -0.15523 -1.95996 1.68312 -0.12161 -2.35025 -0.51015 -0.76254 1.07755 2.08735 0.37814 0.27917 -1.43003 1.18377 -0.39714 -0.65687 -2.23777 2.42744 0.60852 0.54592 -1.27300 -0.28789 1.52050 -2.08706 -0.27867 -1.48608 0.15853 0.30081 1.94542 -0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00008 -0.00001 -0.00002 -0.00005 -0.00000 0.00001 -0.00004 -0.00001 -0.00027 0.00000 0.00005 -0.00000 -0.00000 -0.00002 0.00011 0.00000 -0.00001 -0.00006 -0.00000 0.00008 -0.00002 0.00010 -0.00001 -0.00010 0.00002 0.00001 0.00012 0.00000 0.00000 -0.00003 -0.00006 -0.00004 -0.00008 0.00000 0.00004 0.00001 0.00006 0.00008 0.00016 -0.00034 -0.00047 -0.00012 0.00068 0.00010 -0.00016 -0.00007 0.00010 -0.00007 -0.00003 -0.00001 -0.00006 -0.00004 0.00042 0.00003 0.00030 -0.00000 0.00010 -0.00034 -0.00009 -0.00006 -0.00009 -0.00011 -0.00012 -0.00002 -0.00018 0.00006 0.00011 0.00021 -0.00019 0.00002 -0.00020 -0.00034 -0.00016 -0.00003 -0.00002 0.00017 0.00028 0.00015 0.00006 0.00008 -0.00027 0.00018 0.00051 -0.00018 -0.00027 0.00005 -0.00016 -0.00002 -0.00047 0.00038 0.00001 -0.00043 0.00042 -0.00008 -0.00053 0.00032 0.00054 0.00048 0.00051 0.00044 0.00053 0.00046 -0.00053 -0.00069 -0.00033 -0.00050 0.00003 -0.00013 -0.00033 -0.00028 -0.00027 -0.00023 0.00018 0.00021 0.00003 0.00006 -0.00039 -0.00026 -0.00049 -0.00036 -0.00012 0.00021 -0.00008 0.00026 0.00002 0.00009 0.00004 0.00011 0.00048 0.00041 -0.00004 -0.00011 0.00002 0.00011 0.00001 0.00009 -0.00002 -0.00016 -0.00011 -0.00025 -0.00004 0.00003 -0.00006 0.00006 -0.00001 0.00009 0.00021 0.00002 0.00020 -0.00000 -0.00003 0.00001 -0.00003 -0.00003 0.00005 0.00002 0.00000 -0.00009 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00023 -0.00000 0.00000 0.00003 0.00000 0.00000 0.00002 0.00006 0.00004 0.00009 -0.00003 -0.00002 -0.00008 0.00000 0.00006 -0.00004 -0.00003 -0.00004 -0.00008 0.00015 0.00010 -0.00010 0.00010 -0.00005 -0.00003 -0.00003 0.00004 -0.00000 0.00003 0.00005 -0.00009 -0.00001 -0.00001 0.00002 -0.00008 0.00006 -0.00009 -0.00006 -0.00008 -0.00003 0.00002 0.00002 -0.00011 -0.00008 -0.00013 0.00027 -0.00018 0.00018 -0.00009 -0.00016 -0.00004 -0.00022 0.00001 -0.00006 -0.00011 -0.00001 -0.00013 -0.00003 -0.00009 -0.00004 0.00008 -0.00013 -0.00022 0.00016 0.00000 -0.00004 0.00010 0.00003 -0.00002 0.00012 0.00010 0.00005 0.00020 0.00001 -0.00013 0.00005 -0.00009 -0.00001 -0.00015 -0.00001 0.00004 -0.00003 0.00003 -0.00001 0.00005 -0.00000 -0.00003 -0.00012 -0.00014 0.00005 0.00004 -0.00005 -0.00007 0.00017 0.00009 0.00015 0.00007 -0.00014 -0.00005 -0.00013 -0.00004 0.00006 0.00016 0.00002 0.00012 0.00018 0.00028 0.00014 0.00024 -0.00024 -0.00037 -0.00023 -0.00036 0.00005 0.00003 0.00010 0.00008 0.00004 0.00002 -0.00007 0.00002 -0.00001 0.00010 0.00016 0.00001 -0.00006 -0.00000 0.00002 0.00001 -0.00003 -0.00005 0.00017 0.00002 -0.00001 -0.00016 -0.00000 0.00009 0.00002 0.00007 -0.00002 0.00013 0.00002 0.00001 0.00015 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00003 0.00001 -0.00006 0.00007 0.00014 0.00011 -0.00037 -0.00052 -0.00020 0.00083 0.00021 -0.00026 0.00003 0.00005 -0.00009 -0.00005 0.00004 -0.00006 -0.00001 0.00047 -0.00006 0.00029 -0.00001 0.00012 -0.00042 -0.00003 -0.00015 -0.00015 -0.00019 -0.00015 -0.00001 -0.00015 -0.00004 0.00003 0.00008 0.00007 -0.00016 -0.00001 -0.00043 -0.00032 -0.00007 -0.00025 0.00017 0.00022 0.00004 0.00005 -0.00005 -0.00031 0.00009 0.00047 -0.00010 -0.00040 -0.00018 0.00001 -0.00002 -0.00051 0.00048 0.00004 -0.00046 0.00054 0.00002 -0.00047 0.00052 0.00056 0.00035 0.00056 0.00035 0.00052 0.00031 -0.00054 -0.00065 -0.00036 -0.00047 0.00002 -0.00009 -0.00033 -0.00031 -0.00039 -0.00036 0.00023 0.00024 -0.00002 -0.00001 -0.00022 -0.00017 -0.00034 -0.00029 -0.00026 0.00016 -0.00020 0.00022 0.00008 0.00025 0.00006 0.00023 0.00066 0.00070 0.00010 0.00013 -0.00022 -0.00027 -0.00023 -0.00027 0.00002 -0.00014 -0.00001 -0.00017 2.69260 2.69958 2.69597 2.72366 1.82376 3.46473 3.44679 1.82447 3.36463 1.86403 3.47445 1.85613 1.85008 1.85068 3.57489 1.85121 1.85050 3.48434 1.82466 3.46372 1.86031 3.39847 1.83369 3.53025 1.83089 1.85577 3.52490 1.85262 1.83319 1.85380 1.83240 1.88807 1.88335 1.95508 1.87804 1.89413 1.96235 1.94771 1.95943 2.14521 1.89682 1.81181 1.67504 1.72339 1.82862 1.78682 1.74301 1.57315 1.81517 1.83132 1.64840 1.78235 1.88548 1.83363 1.60574 1.80105 1.58843 1.71735 1.79235 1.57196 1.71263 1.61638 1.65019 1.80464 1.72988 1.79742 1.78673 3.10608 2.93073 2.89156 2.99415 3.27493 3.13894 3.05251 2.94786 2.92330 2.91302 3.29129 3.24375 3.05876 3.05024 3.28653 3.06639 3.00702 3.16394 3.21552 3.23900 -0.83753 1.29693 -3.00509 -2.92090 -0.78644 1.19472 1.28692 -2.86180 -0.88065 1.05203 -0.70187 -3.10406 1.42522 -1.21404 -2.96794 0.20957 -1.52813 -2.01466 2.53083 2.32509 0.58739 2.19246 0.40170 0.36720 -1.42355 -0.15500 -1.95971 1.68310 -0.12162 -2.35047 -0.51032 -0.76289 1.07726 2.08708 0.37830 0.27897 -1.42982 1.18385 -0.39688 -0.65681 -2.23754 2.42811 0.60922 0.54602 -1.27287 -0.28811 1.52023 -2.08729 -0.27894 -1.48606 0.15839 0.30080 1.94525 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.001430 0.000421 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.234923e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 5 5 5 7 8 8 9 9 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 6 14 15 18 10 16 12 20 11 14 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 29 30 1.4248 1.4285 1.4267 1.4413 0.9651 1.8334 1.8239 0.9655 1.7805 0.9864 1.8386 0.9822 0.979 0.9794 1.8917 0.9796 0.9792 1.8439 0.9656 1.8329 0.9844 1.7984 0.9704 1.8681 0.9689 0.982 1.8652 0.9804 0.9701 0.981 0.9697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 8 8 11 9 9 13 8 8 17 7 7 13 9 9 21 23 23 24 11 11 26 19 19 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 14 15 14 15 15 11 14 14 13 15 15 17 24 24 13 19 19 21 29 29 24 26 26 26 27 27 29 30 30 108.1785 107.9074 112.0195 107.6029 108.5294 112.4306 111.5879 112.2604 122.9325 108.7093 103.8204 95.9253 98.731 104.7872 102.3754 99.8645 90.1403 104.0043 104.9247 94.4498 102.1219 108.0033 105.0629 91.9857 103.193 91.0037 98.4212 102.6955 90.0749 98.1353 92.6222 94.5577 103.3987 99.1238 102.9871 102.3704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 10 12 10 12 5 5 18 16 22 20 10 12 10 12 5 5 18 16 22 8 9 11 13 14 15 19 24 26 29 8 9 11 13 14 15 19 24 26 16 20 25 18 10 12 28 22 25 28 16 20 25 18 10 12 28 22 25 3 1 1 3 7 7 5 1 1 1 3 1 1 3 7 7 5 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.9604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.9141 165.6836 171.5531 187.6648 179.8668 174.8997 168.914 167.4828 166.8908 188.5749 185.8499 175.2566 174.7833 188.2991 175.6645 172.2952 181.3035 184.2455 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 2 2 2 3 3 3 4 4 4 1 1 6 6 15 15 1 1 6 6 14 14 11 11 14 14 8 8 14 14 9 9 15 15 13 13 15 15 8 8 17 17 7 7 13 13 9 9 21 21 23 23 24 1 1 1 1 1 1 1 1 1 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 22 22 22 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 25 25 25 25 18 18 18 18 20 20 20 20 22 22 22 22 28 28 28 28 28 28 28 28 25 25 25 6 14 15 6 14 15 6 14 15 8 11 8 11 8 11 9 13 9 13 9 13 17 24 17 24 26 27 26 27 7 19 7 19 21 29 21 29 23 26 23 26 29 30 29 30 19 30 19 30 11 27 11 -47.9858 74.3381 -172.2066 -167.3576 -45.0336 68.4217 73.7338 -163.9422 -50.4869 60.2449 -40.2342 -177.8815 81.6393 -69.589 -170.0681 12.0381 -87.5186 -115.4106 145.0328 133.2164 33.6598 125.6375 23.0336 21.0613 -81.5426 -8.8941 -112.2973 96.4358 -6.9675 -134.6592 -29.2294 -43.6906 61.7393 119.5961 21.666 15.9951 -81.935 67.8248 -22.7543 -37.6357 -128.2148 139.0823 34.8658 31.2792 -72.9374 -16.4948 87.118 -119.5797 -15.9669 -85.1462 9.083 17.2352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0331463712 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0174,-1.3555,-.7285;-2.3937,-1.2052,-.9924;-.7721,-1.0125,.6182;-.6856,-2.7108,-.9024;-.2191,-.4828,-1.5688;-.5042,-.5141,-2.4883;2.3691,2.0734,-.0789;-.0122,2.6142,.6206;2.6861,-1.8154,-.574;-.5599,2.3036,-1.0133;-1.5103,2.2316,-.794;2.5894,-.5384,-1.7838;2.8377,.2081,-1.2022;-.3121,1.3821,-1.2026;1.615,-.5207,-1.7722;.163,2.7619,1.5784;.9057,2.1848,1.78;3.0891,1.4606,.1003;2.7359,.8748,.8033;2.6383,-2.4325,.191;1.7925,-2.8776,.0779;-2.0252,1.2797,2.312;-1.7416,.3917,2.0704;-1.2315,1.8317,2.1368;-3.1898,1.7877,-.1556;-2.8618,1.6327,.7557;-3.2314,.9038,-.5356;2.0384,-.3644,1.9073;2.259,-1.1512,1.3618;1.0974,-.2341,1.75; 0.000000 1.409489 0.000000 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3.644634 4.277831 0.974640 1.533330 2.767483 0.000000 4.864973 5.374402 4.005290 6.068348 4.536427 5.264478 2.843887 0.984794 5.652464 2.729397 2.951195 5.299427 4.626850 3.140674 4.910239 0.000000 4.745956 5.483108 3.793041 5.804646 4.426689 5.243002 2.368444 1.539758 4.971185 3.156646 3.530497 4.790753 4.066127 3.320127 4.521160 0.961865 0.000000 5.047840 6.193771 4.614493 5.714426 4.184152 4.848871 0.962273 3.349592 3.368900 3.907233 4.748572 2.792044 1.824390 3.643128 3.099166 3.527096 2.848398 0.000000 4.626834 5.819323 3.987742 5.241391 4.025171 4.822980 1.532799 3.257499 3.022637 4.025484 4.735292 2.951509 2.115781 3.683996 3.136379 3.283610 2.453583 0.980936 0.000000 3.920421 5.313063 3.718838 3.510167 3.881155 4.553486 4.521955 5.716570 0.984105 5.840421 6.319467 2.736801 2.992205 5.019827 2.925166 5.918928 5.181340 3.920202 3.364858 0.000000 3.295792 4.633217 3.216746 2.670060 3.534552 4.176806 4.986900 5.806166 1.533571 5.793952 6.145959 3.094019 3.500344 4.920771 3.001564 6.058940 5.414018 4.527946 3.936576 0.962519 0.000000 4.147856 4.150897 3.113425 5.296314 4.629175 5.345418 5.065172 2.948497 6.332820 3.775299 3.289164 6.432395 6.094713 3.911204 5.759629 2.742828 3.113196 5.574998 5.010826 6.326706 6.070337 0.000000 3.378070 3.515173 2.240713 4.424747 4.040675 4.809696 4.934124 3.167365 5.609720 3.815891 3.412292 5.871817 5.631515 3.706344 5.183190 3.080155 3.210544 5.325440 4.678412 5.540066 5.210432 0.962952 0.000000 4.291147 4.512825 3.256778 5.492619 4.484806 5.236653 4.234635 2.097074 5.999768 3.255255 2.971067 5.965565 5.508487 3.492709 5.377435 1.766835 2.195335 4.790936 4.293558 6.078238 5.963318 0.982488 1.529098 0.000000 3.863601 3.208088 3.779571 5.202476 3.997203 4.237012 5.566722 3.373792 6.905286 2.813858 1.850754 6.439039 6.318349 3.088948 5.570319 3.898285 4.547119 6.292608 6.071800 7.203970 6.829528 2.775451 3.000133 3.015195 0.000000 3.812377 3.365854 3.373869 5.133372 4.106437 4.548670 5.315354 3.016914 6.666065 2.979593 2.141701 6.393649 6.192537 3.224683 5.574003 3.331855 3.943038 5.989383 5.649012 6.862670 6.516489 1.801831 2.126800 2.145868 0.980802 0.000000 3.169186 2.314831 3.324432 4.436389 3.473421 3.641630 5.739563 3.824391 6.512485 3.053642 2.189140 6.125420 6.145201 3.032503 5.200658 4.409505 4.911036 6.376842 6.115802 6.790669 6.317831 3.115287 3.045137 3.464411 0.963068 1.528186 0.000000 4.155444 5.362794 3.159225 4.562893 4.146569 5.080173 3.161840 3.838325 2.946521 4.732869 5.160435 3.736091 3.261206 4.271672 3.707126 3.660475 2.792459 2.774945 1.800281 2.753640 3.118275 4.402224 3.858373 3.945624 6.018385 5.415418 5.945376 0.000000 3.891733 5.214699 3.124005 4.028544 3.895660 4.781601 3.533475 4.459338 2.090717 5.052052 5.504400 3.221741 2.959114 4.427682 3.261032 4.444331 3.624233 3.016998 2.154964 1.776622 2.201528 5.016565 4.345969 4.656351 6.374027 5.860004 6.161788 0.982469 0.000000 3.445672 4.544433 2.319844 4.043243 3.579052 4.539390 3.207300 3.258794 3.228845 4.101577 4.399104 3.847936 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0.969666 1.519922 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:.2521,-1.672,.0012;1.5088,-2.3377,.0884;.3806,-.5977,-.9316;-.697,-2.5946,-.5314;-.1612,-1.1293,1.2708;-.0738,-1.7782,1.9798;-1.4565,2.9099,.9439;1.1501,2.2366,.5396;-3.1677,-.7499,.0046;1.4373,1.0904,1.8715;2.2696,.6903,1.5463;-2.708,-.0182,1.6275;-2.5916,.9177,1.3627;.7883,.3714,1.7268;-1.8099,-.4004,1.5482;1.1221,2.824,-.2524;.2462,2.685,-.6342;-2.2807,2.5596,.5833;-2.0292,2.1439,-.2728;-3.1907,-1.1092,-.9092;-2.4362,-1.7191,-.9264;2.6393,.9966,-1.7404;1.9653,.3019,-1.7826;2.169,1.726,-1.2809;3.5704,-.3,.5946;3.3902,.1805,-.2407;3.0211,-1.096,.519;-1.7099,1.154,-1.7399;-2.3276,.4123,-1.5646;-.8469,.7548,-1.5498; 0.5424596 0.4194722 0.3266244 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. 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= 1.74D-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 6.78847557e-02 -3.24269418e-01 5.15172916e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.004801967 0.005909801 -0.003313110 -0.010467994 0.002704046 -0.001622774 0.002633559 0.003977296 0.009861141 0.003410808 -0.009930156 -0.001653562 0.002900830 0.003341078 -0.000598924 -0.001107555 -0.001001754 -0.001115463 -0.002440133 0.003144961 -0.000830130 0.000114409 0.000055694 -0.002382477 0.000361220 0.000899565 -0.001662591 0.001262465 0.003488385 -0.000044402 -0.002461104 0.000024940 0.000147364 0.002944950 -0.001100385 -0.001861980 0.001072878 0.001736072 0.000830497 0.000947575 -0.005217842 -0.001167389 -0.005017147 -0.000317511 0.000251988 -0.001204974 0.001946327 0.001473185 0.003928216 -0.002033154 0.001162051 0.002599164 -0.000178192 -0.000903397 -0.000820619 -0.001619194 0.002244324 0.002388128 -0.000718437 0.001743929 -0.003423270 -0.002296623 -0.000191962 -0.002715517 0.001741013 0.001644026 0.001383013 -0.005123978 -0.001692540 0.001580864 0.001418840 0.000095106 -0.000701434 0.003033527 -0.000842498 0.000231783 0.000098338 0.002168248 0.000000225 -0.004700689 -0.002368325 0.002249579 0.002001341 0.001758031 0.000758120 -0.001597468 -0.000639627 -0.005210007 0.000314156 -0.000488739 0.010467994 0.002922961 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59428084849 -1012.59428151256 -0.000000664063 -1012.59428151052 0.000000002039 -1012.59428152187 -0.000000011349 -1012.59428152193 -0.000000000068 -1012.59428152196 -0.000000000028 -1012.59428152 6 1.009307169504e+03 -4.573153389547e+03 1.472205915366e+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) PT63375.800S Tue Aug 1 13:32:56 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 1.029983 -0.470483 -0.502881 -0.469981 -0.845661 0.320841 0.305633 0.410410 0.394391 -0.788001 0.382980 -0.796312 0.400626 0.396930 0.390943 -0.727454 0.309234 -0.704103 0.383273 -0.721474 0.306606 -0.703609 0.308388 0.394214 -0.717922 0.392184 0.311428 -0.722553 0.410570 0.321801 -1.00000 -24.64741 -24.64224 -24.64084 -19.12095 -19.12030 -19.12001 -19.11969 -19.11790 -19.11773 -19.11689 -19.11294 -19.11003 -6.85496 -1.19756 -1.15589 -1.15116 -1.02040 -1.01810 -1.01198 -1.00700 -1.00560 -1.00336 -1.00028 -0.99117 -0.98896 -0.57761 -0.53712 -0.53109 -0.52997 -0.52559 -0.52222 -0.52124 -0.51999 -0.51655 -0.51361 -0.49918 -0.49284 -0.43817 -0.42785 -0.42075 -0.41353 -0.41281 -0.40822 -0.40140 -0.40092 -0.39874 -0.39396 -0.39125 -0.38227 -0.37857 -0.36849 -0.35429 -0.32287 -0.32057 -0.31977 -0.31951 -0.31812 -0.31599 -0.31525 -0.31165 -0.31024 -0.00552 0.02237 0.02686 0.03013 0.06166 0.07137 0.07942 0.08457 0.09179 0.11587 0.12013 0.12253 0.12566 0.13344 0.13648 0.14089 0.14523 0.16093 0.16220 0.16654 0.17307 0.17470 0.17987 0.18864 0.19210 0.19674 0.20152 0.20456 0.20968 0.21742 0.21865 0.22340 0.22507 0.23544 0.24571 0.24863 0.25179 0.25710 0.26235 0.26534 0.26713 0.27074 0.27191 0.27549 0.27652 0.28056 0.28455 0.29005 0.29586 0.30034 0.30138 0.30805 0.31393 0.32713 0.33509 0.35151 0.36252 0.36793 0.39112 0.40578 0.41213 0.42245 0.43365 0.45189 0.46060 0.47410 0.48515 0.48870 0.51316 0.51834 0.52677 0.53220 0.53680 0.54591 0.55248 0.55906 0.56083 0.56771 0.57627 0.58823 0.59520 0.60025 0.60515 0.61573 0.64664 0.65103 0.65242 0.67079 0.67685 0.68715 0.69065 0.70300 0.71089 0.76950 0.94335 0.95813 0.96787 0.97269 0.97635 0.98176 0.99348 0.99636 1.00655 1.01204 1.02482 1.02933 1.03631 1.04247 1.05376 1.05430 1.06296 1.07457 1.07989 1.08638 1.08898 1.10547 1.11277 1.11463 1.12939 1.14347 1.15920 1.17855 1.19853 1.24330 1.24564 1.26566 1.27467 1.28803 1.29095 1.30744 1.31535 1.32421 1.33661 1.34276 1.35437 1.36160 1.36811 1.37929 1.38243 1.38547 1.39885 1.40177 1.41318 1.41625 1.43679 1.44170 1.44616 1.45387 1.46400 1.47105 1.47693 1.48481 1.49425 1.50921 1.52014 1.52768 1.55148 1.55730 1.56920 1.58534 1.60595 1.61888 1.62967 1.63491 1.65237 1.67230 1.69345 1.70084 1.71004 1.73565 1.74428 1.76328 1.77417 1.78600 1.80067 1.80631 1.82123 1.85772 1.98002 2.05052 2.07091 2.10932 2.12706 2.14154 2.14862 2.16127 2.20641 2.22586 2.24321 2.27864 2.28596 2.29955 2.30550 2.34834 2.35980 2.37835 2.38432 2.40129 2.42681 2.46776 2.48408 2.62966 2.63665 2.65100 2.67677 2.69068 2.70031 2.70999 2.72318 2.73421 2.75210 2.76620 2.77610 2.78923 2.79566 2.81536 2.81987 2.84459 3.07733 3.08700 3.09384 3.10242 3.11358 3.12027 3.12526 3.13025 3.13504 3.13989 3.14393 3.15145 3.15285 3.16073 3.16792 3.17575 3.20533 3.21527 3.24271 3.32081 3.32743 3.34258 3.34817 3.36283 3.37056 3.37762 3.38169 3.53438 3.67525 3.67850 3.69918 3.72346 3.74773 3.75663 3.77153 3.78594 3.79790 3.81142 3.82390 3.83563 3.85077 3.85945 3.87885 3.89214 3.90795 3.91707 3.92311 3.92589 3.93751 3.94743 3.95116 3.95811 3.97547 3.97887 4.09798 4.21557 4.23812 4.36170 4.65557 4.67761 5.01796 5.02416 5.02939 5.04151 5.05006 5.05610 5.08149 5.08684 5.17688 5.32431 5.34098 5.35920 5.39611 5.41427 5.44353 5.46188 5.48092 5.48994 5.58168 5.66703 5.66730 5.68119 5.69715 5.70237 5.71009 5.73496 5.78005 6.33996 6.34772 6.40664 6.42448 6.44109 6.47460 6.55572 6.64867 6.66978 14.55902 49.88737 49.89934 49.91193 49.91611 49.93132 49.94152 49.95503 49.96409 49.97380 66.83693 66.85416 66.86682 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 1.016588 -0.461669 -0.511378 -0.454690 -0.801739 0.330653 0.309680 0.400866 0.375597 -0.787672 0.369616 -0.797514 0.404767 0.395073 0.389109 -0.707655 0.297712 -0.723709 0.396867 -0.724293 0.320582 -0.697632 0.307144 0.385668 -0.718198 0.379218 0.316188 -0.731196 0.382167 0.339849 -1.00000 1.26326949e-01 -4.58078523e-01 7.38510469e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3211 -1.1643 1.8771 2.2321 -146.4663 -109.1020 -101.8905 -3.8940 0.1729 -4.7247 -27.3134 10.0509 17.2624 -3.8940 0.1729 -4.7247 7.8858 -28.2763 4.9569 2.5430 -17.2377 -3.9447 4.9873 -33.3605 19.2201 7.5982 -3012.8938 -1693.1152 -865.4501 -25.1802 8.0690 -1.8166 -22.2027 18.2260 -4.7485 -755.4500 -668.7875 -365.3450 6.4373 -3.2352 -33.5168 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5942815 4.939E-9 1.449E-5 -12.9059446,-0.8426781,13.7486227,11.4111582,4.9217327,-2.1475516 C01 [X(B1F3H17O9)] -0.2611958 -0.019203 -0.8382125 0.000000183 -0.000055711 -0.000011694 0.000005514 0.000003164 -0.000005430 0.000011304 0.000007957 0.000011898 0.000001697 0.000018042 0.000000510 -0.000017852 0.000018209 0.000002977 0.000017602 0.000011207 -0.000005899 -0.000009999 0.000007971 0.000008710 0.000004041 0.000002163 0.000012917 -0.000001667 0.000009461 -0.000008758 -0.000032790 -0.000037409 -0.000009124 0.000012547 0.000009925 -0.000008374 0.000013875 0.000001123 0.000008059 -0.000000620 0.000007860 0.000003210 -0.000002916 0.000027923 0.000004691 -0.000002376 -0.000007563 -0.000000724 -0.000005951 -0.000015598 -0.000003829 0.000004163 0.000000627 0.000003135 0.000027319 0.000022594 -0.000018097 -0.000025989 -0.000013240 0.000014109 0.000021079 -0.000013560 -0.000005241 0.000003547 0.000010837 -0.000000935 -0.000009560 -0.000014735 0.000004262 -0.000004649 -0.000009910 -0.000002327 -0.000007183 0.000011595 -0.000007309 -0.000002971 -0.000014217 -0.000001175 0.000007586 0.000000275 -0.000002926 -0.000000263 -0.000003747 -0.000002198 0.000038362 -0.000013978 0.000022964 -0.000012623 0.000023624 0.000013101 -0.000031408 0.000005112 -0.000016501 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:-.9061,-1.1904,-.6003;-2.3179,-1.1646,-.791;-.6203,-.6425,.6876;-.4896,-2.5549,-.5908;-.2123,-.4105,-1.5941;-.5232,-.6129,-2.485;2.6793,2.1866,.1359;.0174,2.577,.5519;2.5668,-1.8844,-.6503;-.6457,2.3077,-1.0784;-1.5893,2.2029,-.8396;2.5823,-.4398,-1.7875;2.865,.2612,-1.1645;-.3839,1.392,-1.3067;1.6042,-.4029,-1.7579;.2426,2.7209,1.5015;.9433,2.0839,1.6902;3.2434,1.4086,.2285;2.7784,.8309,.8759;2.3689,-2.5557,.039;1.4254,-2.7388,-.0947;-2.0149,1.2765,2.3218;-1.7132,.4115,2.0066;-1.2446,1.8557,2.1331;-3.2528,1.5633,-.2053;-2.9401,1.5387,.7236;-3.1093,.6552,-.5148;1.9616,-.4313,1.8627;2.2075,-1.2226,1.3376;1.0262,-.3138,1.6358; Gaussian 16 GINC-CIBELES12 LAMSABHI Optimization acidity/ CONF2 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:-.9061,-1.1904,-.6003;-2.3179,-1.1646,-.791;-.6203,-.6425,.6876;-.4896,-2.5549,-.5908;-.2123,-.4105,-1.5941;-.5232,-.6129,-2.485;2.6793,2.1866,.1359;.0174,2.577,.5519;2.5668,-1.8844,-.6503;-.6457,2.3077,-1.0784;-1.5893,2.2029,-.8396;2.5823,-.4398,-1.7875;2.865,.2612,-1.1645;-.3839,1.392,-1.3067;1.6042,-.4029,-1.7579;.2426,2.7209,1.5015;.9433,2.0839,1.6902;3.2434,1.4086,.2285;2.7784,.8309,.8759;2.3689,-2.5557,.039;1.4254,-2.7388,-.0947;-2.0149,1.2765,2.3218;-1.7132,.4115,2.0066;-1.2446,1.8557,2.1331;-3.2528,1.5633,-.2053;-2.9401,1.5387,.7236;-3.1093,.6552,-.5148;1.9616,-.4313,1.8627;2.2075,-1.2226,1.3376;1.0262,-.3138,1.6358; Optimization acidity/ CONF2 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/CONF2/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 7 8 8 9 9 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 6 14 15 18 10 16 12 20 11 14 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 29 30 1.4248 1.4285 1.4267 1.4413 0.9651 1.8334 1.8239 0.9655 1.7805 0.9864 1.8386 0.9822 0.979 0.9794 1.8917 0.9796 0.9792 1.8439 0.9656 1.8329 0.9844 1.7984 0.9704 1.8681 0.9689 0.982 1.8652 0.9804 0.9701 0.981 0.9697 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 8 8 11 9 9 13 8 8 17 7 7 13 9 9 21 23 23 24 11 11 26 19 19 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 14 15 14 15 15 11 14 14 13 15 15 17 24 24 13 19 19 21 29 29 24 26 26 26 27 27 29 30 30 108.1785 107.9074 112.0195 107.6029 108.5294 112.4306 111.5879 112.2604 122.9325 108.7093 103.8204 95.9253 98.731 104.7872 102.3754 99.8645 90.1403 104.0043 104.9247 94.4498 102.1219 108.0033 105.0629 91.9857 103.193 91.0037 98.4212 102.6955 90.0749 98.1353 92.6222 94.5577 103.3987 99.1238 102.9871 102.3704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 10 12 10 12 5 5 18 16 22 20 10 12 10 12 5 5 18 16 22 20 8 9 11 13 14 15 19 24 26 29 8 9 11 13 14 15 19 24 26 29 16 20 25 18 10 12 28 22 25 28 16 20 25 18 10 12 28 22 25 28 3 1 1 3 7 7 5 1 1 1 3 1 1 3 7 7 5 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.9604 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.9141 165.6836 171.5531 187.6648 179.8668 174.8997 168.914 167.4828 166.8908 188.5749 185.8499 175.2566 174.7833 188.2991 175.6645 172.2952 181.3035 184.2455 185.5808 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 2 3 3 3 4 4 4 1 1 6 6 15 15 1 1 6 6 14 14 11 11 14 14 8 8 14 14 9 9 15 15 13 13 15 15 8 8 17 17 7 7 13 13 9 9 21 21 23 23 24 24 1 1 1 1 1 1 1 1 1 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 22 22 22 22 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 25 25 25 25 18 18 18 18 20 20 20 20 22 22 22 22 28 28 28 28 28 28 28 28 25 25 25 25 6 14 15 6 14 15 6 14 15 8 11 8 11 8 11 9 13 9 13 9 13 17 24 17 24 26 27 26 27 7 19 7 19 21 29 21 29 23 26 23 26 29 30 29 30 19 30 19 30 11 27 11 27 -47.9858 74.3381 -172.2066 -167.3576 -45.0336 68.4217 73.7338 -163.9422 -50.4869 60.2449 -40.2342 -177.8815 81.6393 -69.589 -170.0681 12.0381 -87.5186 -115.4106 145.0328 133.2164 33.6598 125.6375 23.0336 21.0613 -81.5426 -8.8941 -112.2973 96.4358 -6.9675 -134.6592 -29.2294 -43.6906 61.7393 119.5961 21.666 15.9951 -81.935 67.8248 -22.7543 -37.6357 -128.2148 139.0823 34.8658 31.2792 -72.9374 -16.4948 87.118 -119.5797 -15.9669 -85.1462 9.083 17.2352 111.4644 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00148 0.00160 0.00173 0.00194 0.00236 0.00309 0.00331 0.00346 0.00419 0.00502 0.00534 0.00559 0.00612 0.00720 0.00824 0.00883 0.00917 0.00928 0.00949 0.00991 0.01017 0.01121 0.01150 0.01210 0.01260 0.01333 0.01367 0.01437 0.01545 0.01618 0.01637 0.01664 0.01765 0.01806 0.01841 0.02013 0.02055 0.02237 0.02271 0.02364 0.02651 0.02888 0.03018 0.03466 0.05054 0.05417 0.05865 0.06062 0.06357 0.06719 0.06872 0.07432 0.07549 0.07740 0.08471 0.09080 0.16304 0.18192 0.19416 0.25044 0.25522 0.34387 0.37160 0.38691 0.42925 0.43422 0.44577 0.45037 0.45531 0.46136 0.46492 0.46584 0.46921 0.47587 0.49900 0.50148 0.50464 0.51006 0.51972 0.52632 0.52779 0.60367 0.84746 1.35930 Angle between quadratic step and forces= 72.41 degrees. 1 2 3 0.00133405 0.00000167 0.00000000 0.00000085 0.00000029 0.00000029 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 2.69256 2.69956 2.69605 2.72364 1.82377 3.46463 3.44662 1.82445 3.36469 1.86403 3.47443 1.85612 1.85012 1.85072 3.57473 1.85120 1.85050 3.48450 1.82466 3.46364 1.86029 3.39840 1.83371 3.53012 1.83088 1.85575 3.52475 1.85261 1.83319 1.85380 1.83240 1.88807 1.88334 1.95511 1.87803 1.89420 1.96228 1.94758 1.95931 2.14558 1.89734 1.81201 1.67421 1.72318 1.82888 1.78679 1.74296 1.57324 1.81522 1.83128 1.64846 1.78236 1.88501 1.83369 1.60545 1.80106 1.58831 1.71777 1.79238 1.57210 1.71278 1.61656 1.65034 1.80465 1.73004 1.79746 1.78670 3.10599 2.93065 2.89172 2.99417 3.27537 3.13927 3.05258 2.94811 2.92313 2.91279 3.29125 3.24369 3.05880 3.05054 3.28644 3.06592 3.00712 3.16434 3.21569 3.23900 -0.83751 1.29745 -3.00557 -2.92094 -0.78598 1.19418 1.28690 -2.86133 -0.88116 1.05147 -0.70222 -3.10462 1.42488 -1.21456 -2.96825 0.21010 -1.52749 -2.01429 2.53130 2.32507 0.58747 2.19279 0.40201 0.36759 -1.42319 -0.15523 -1.95996 1.68312 -0.12161 -2.35025 -0.51015 -0.76254 1.07755 2.08735 0.37814 0.27917 -1.43003 1.18377 -0.39714 -0.65687 -2.23777 2.42744 0.60852 0.54592 -1.27300 -0.28789 1.52050 -2.08706 -0.27867 -1.48608 0.15853 0.30081 1.94542 -0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00014 -0.00020 0.00008 0.00001 -0.00039 0.00054 0.00001 0.00099 -0.00007 -0.00093 0.00005 -0.00007 -0.00004 0.00010 0.00000 0.00002 0.00004 -0.00000 -0.00012 0.00005 0.00039 -0.00001 0.00181 0.00000 0.00003 -0.00054 0.00002 -0.00001 -0.00011 0.00009 -0.00004 0.00008 -0.00003 0.00004 -0.00020 0.00015 0.00017 0.00028 -0.00118 -0.00088 -0.00107 0.00283 0.00035 -0.00134 0.00016 0.00020 0.00059 -0.00004 0.00014 0.00019 0.00068 0.00021 -0.00007 -0.00026 -0.00018 -0.00024 -0.00081 0.00003 0.00025 -0.00026 -0.00025 -0.00018 0.00002 -0.00040 -0.00025 -0.00010 -0.00003 0.00014 -0.00036 -0.00009 -0.00092 -0.00081 0.00047 0.00002 0.00039 -0.00061 0.00049 -0.00038 -0.00010 -0.00022 -0.00020 0.00040 0.00008 -0.00041 -0.00071 0.00012 -0.00097 -0.00179 0.00155 -0.00078 -0.00160 0.00174 -0.00079 -0.00160 0.00173 0.00181 0.00148 0.00185 0.00152 0.00154 0.00121 -0.00171 -0.00214 -0.00021 -0.00065 0.00010 -0.00034 -0.00004 -0.00075 -0.00005 -0.00076 0.00085 0.00084 -0.00049 -0.00051 -0.00043 -0.00060 0.00019 0.00001 -0.00048 0.00032 -0.00050 0.00030 0.00097 0.00072 0.00072 0.00047 0.00105 0.00127 0.00083 0.00105 -0.00038 -0.00075 -0.00018 -0.00055 -0.00077 -0.00092 -0.00070 -0.00085 -0.00001 0.00014 -0.00020 0.00008 0.00001 -0.00039 0.00054 0.00001 0.00099 -0.00007 -0.00093 0.00005 -0.00007 -0.00004 0.00010 0.00000 0.00002 0.00004 -0.00000 -0.00012 0.00005 0.00039 -0.00001 0.00181 0.00000 0.00003 -0.00054 0.00002 -0.00001 -0.00011 0.00009 -0.00004 0.00008 -0.00003 0.00004 -0.00020 0.00015 0.00017 0.00028 -0.00119 -0.00088 -0.00107 0.00283 0.00035 -0.00134 0.00016 0.00020 0.00059 -0.00004 0.00014 0.00019 0.00068 0.00021 -0.00007 -0.00027 -0.00018 -0.00024 -0.00081 0.00003 0.00025 -0.00026 -0.00025 -0.00018 0.00002 -0.00040 -0.00025 -0.00010 -0.00003 0.00014 -0.00036 -0.00009 -0.00092 -0.00081 0.00047 0.00002 0.00039 -0.00061 0.00049 -0.00038 -0.00010 -0.00022 -0.00020 0.00040 0.00008 -0.00041 -0.00071 0.00012 -0.00097 -0.00179 0.00155 -0.00078 -0.00160 0.00173 -0.00079 -0.00160 0.00173 0.00181 0.00148 0.00185 0.00152 0.00154 0.00120 -0.00171 -0.00214 -0.00021 -0.00065 0.00010 -0.00034 -0.00004 -0.00075 -0.00005 -0.00076 0.00085 0.00084 -0.00049 -0.00051 -0.00043 -0.00060 0.00019 0.00001 -0.00048 0.00032 -0.00050 0.00030 0.00097 0.00072 0.00072 0.00047 0.00105 0.00127 0.00083 0.00105 -0.00038 -0.00075 -0.00018 -0.00055 -0.00077 -0.00092 -0.00070 -0.00085 2.69255 2.69970 2.69585 2.72372 1.82378 3.46424 3.44716 1.82447 3.36569 1.86395 3.47350 1.85617 1.85005 1.85068 3.57482 1.85120 1.85052 3.48455 1.82466 3.46352 1.86034 3.39879 1.83370 3.53194 1.83088 1.85578 3.52421 1.85263 1.83318 1.85370 1.83250 1.88804 1.88341 1.95508 1.87806 1.89400 1.96243 1.94774 1.95959 2.14439 1.89646 1.81094 1.67704 1.72353 1.82754 1.78695 1.74317 1.57383 1.81517 1.83143 1.64865 1.78305 1.88522 1.83362 1.60519 1.80088 1.58807 1.71697 1.79241 1.57236 1.71253 1.61632 1.65016 1.80467 1.72963 1.79722 1.78659 3.10597 2.93079 2.89137 2.99408 3.27445 3.13846 3.05305 2.94813 2.92351 2.91218 3.29175 3.24331 3.05871 3.05032 3.28624 3.06632 3.00720 3.16393 3.21498 3.23911 -0.83848 1.29566 -3.00403 -2.92172 -0.78758 1.19592 1.28611 -2.86294 -0.87943 1.05328 -0.70074 -3.10277 1.42639 -1.21302 -2.96704 0.20840 -1.52963 -2.01451 2.53065 2.32517 0.58714 2.19275 0.40126 0.36754 -1.42395 -0.15438 -1.95912 1.68263 -0.12211 -2.35067 -0.51075 -0.76236 1.07757 2.08687 0.37847 0.27866 -1.42974 1.18474 -0.39642 -0.65615 -2.23730 2.42849 0.60979 0.54675 -1.27194 -0.28827 1.51975 -2.08724 -0.27923 -1.48685 0.15761 0.30011 1.94457 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.005050 0.001334 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.396365e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1079.0713565672 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) -0.0346201429 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.424842 0.000000 1.428545 2.311049 0.000000 1.426686 2.305579 2.304102 0.000000 1.441288 2.376420 2.329524 2.383683 0.000000 2.008056 2.528821 3.174297 2.713034 0.965098 0.000000 4.980115 6.087848 4.381238 5.749105 4.254335 4.996323 0.000000 4.046446 4.610490 3.284792 5.281960 3.685576 4.437459 2.722304 0.000000 3.541895 4.939422 3.672816 3.129621 3.284222 3.811969 4.147777 5.277144 0.000000 3.540274 3.864733 3.438517 4.889542 2.800515 3.244075 3.541868 1.780519 5.298806 0.000000 3.469628 3.445719 3.371557 4.889549 3.048853 3.431156 4.378711 2.158236 5.832218 0.979039 0.000000 3.760605 5.052789 4.052681 3.916958 2.801427 3.187634 3.256908 4.599236 1.838590 4.297931 5.028448 0.000000 4.080042 5.388395 4.048944 4.417366 3.178880 3.740070 2.330789 4.051803 2.226471 4.064524 4.869942 0.979610 0.000000 2.727766 3.246951 2.858734 4.012742 1.833406 2.329792 3.477882 2.240428 4.457853 0.979361 1.525992 3.519319 3.442991 0.000000 2.874378 4.110745 3.314603 3.221394 1.823874 2.258073 3.383536 4.090630 2.085222 3.587715 4.222844 0.979245 1.543644 2.716300 0.000000 4.586416 5.187354 3.566380 5.722562 4.426651 5.252904 2.843841 0.986401 5.589301 2.759608 3.017418 5.126585 4.475899 3.169203 4.715487 0.000000 4.403107 5.229143 3.298877 5.364154 4.282972 5.182258 2.332395 1.547874 4.884735 3.200001 3.581605 4.598932 3.894091 3.349787 4.302389 0.965570 0.000000 4.965957 6.212041 4.398419 5.506045 4.309654 5.063383 0.965458 3.446273 3.474792 4.200212 5.012720 2.813943 1.843919 3.938866 3.148756 3.513886 2.807730 0.000000 4.454249 5.721243 3.709061 4.928965 4.072576 4.927574 1.547641 3.282743 3.121997 4.210034 4.888951 2.957522 2.120122 3.883076 3.136537 3.223880 2.366569 0.984425 0.000000 3.605305 4.958820 3.607791 2.927048 3.732399 4.302219 4.753413 5.668892 0.982218 5.830002 6.251630 2.803270 3.103106 4.997292 2.906494 5.873829 5.126802 4.064023 3.512410 0.000000 2.844154 4.120114 3.031756 1.986755 3.217319 3.745706 5.087781 5.536988 1.530164 5.543022 5.836420 3.080514 3.495320 4.669751 2.873104 5.809925 5.164942 4.539948 3.938998 0.970358 0.000000 3.981647 3.967375 2.880593 5.048684 4.629224 5.375905 5.257530 2.992301 6.309989 3.807807 3.321642 6.400526 6.082577 3.979818 5.706358 2.802783 3.130723 5.661223 5.026404 6.254143 5.813595 0.000000 3.164367 3.267451 2.011170 4.128296 3.986666 4.758159 5.093539 3.130557 5.536026 3.775276 3.365292 5.794078 5.571127 3.702181 5.083300 3.068177 3.154924 5.359461 4.650631 5.416498 4.918361 0.968859 0.000000 4.106626 4.338661 2.952919 5.238565 4.482545 5.285936 4.415332 2.147783 6.021772 3.297964 3.012616 5.940200 5.504965 3.575945 5.325130 1.832879 2.243892 4.895916 4.337654 6.074748 5.762063 0.982022 1.523565 0.000000 3.639466 2.942528 3.548628 4.974263 3.881957 4.169371 5.974475 3.506442 6.778763 2.848414 1.891665 6.369026 6.327892 3.077783 5.465093 4.058409 4.633617 6.512518 6.170896 6.973413 6.356555 2.828512 2.930795 3.096103 0.000000 3.652152 3.160571 3.184465 4.948808 4.075876 4.557016 5.687105 3.139209 6.628081 3.017130 2.170066 6.381084 6.236679 3.267682 5.529860 3.483181 4.038849 6.204742 5.764175 6.739340 6.166460 1.865217 2.102962 2.227512 0.980360 0.000000 2.875344 2.003555 3.053713 4.144072 3.270103 3.489654 6.023020 3.822010 6.219785 3.019614 2.193422 5.934114 6.022408 2.932203 4.988230 4.423566 4.829751 6.440320 6.052254 6.373923 5.679742 3.103217 2.892445 3.453895 0.970082 1.530661 0.000000 3.855716 5.088628 2.844553 4.066693 4.083589 5.011015 3.217150 3.814099 2.965271 4.790649 5.181710 3.702647 3.234090 4.344047 3.638335 3.608531 2.718939 2.774687 1.798357 2.829307 3.073080 4.351996 3.772897 3.947548 5.953532 5.404234 5.705019 0.000000 3.667548 5.001329 2.958899 3.573246 3.887077 4.737179 3.645413 4.455324 2.125719 5.142048 5.557816 3.243386 2.982317 4.532488 3.258512 4.408888 3.557381 3.037500 2.180805 1.868061 2.227595 5.004239 4.299872 4.693112 6.321052 5.873655 5.935115 0.980991 0.000000 3.082619 4.218572 1.928196 3.503999 3.460587 4.412679 3.351799 3.247933 3.172742 4.127339 4.393443 3.762557 3.399030 3.681931 3.443783 3.137121 2.399728 3.140628 2.226683 3.062457 3.005789 3.499709 2.857893 3.179717 5.022233 4.471702 4.760960 0.969666 1.519922 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:.2521,-1.672,.0012;1.5088,-2.3377,.0884;.3806,-.5977,-.9316;-.697,-2.5946,-.5314;-.1612,-1.1293,1.2708;-.0738,-1.7782,1.9798;-1.4565,2.9099,.9439;1.1501,2.2366,.5396;-3.1677,-.7499,.0046;1.4373,1.0904,1.8715;2.2696,.6903,1.5463;-2.708,-.0182,1.6275;-2.5916,.9177,1.3627;.7883,.3714,1.7268;-1.8099,-.4004,1.5482;1.1221,2.824,-.2524;.2462,2.685,-.6342;-2.2807,2.5596,.5833;-2.0292,2.1439,-.2728;-3.1907,-1.1092,-.9092;-2.4362,-1.7191,-.9264;2.6393,.9966,-1.7404;1.9653,.3019,-1.7826;2.169,1.726,-1.2809;3.5704,-.3,.5946;3.3902,.1805,-.2407;3.0211,-1.096,.519;-1.7099,1.154,-1.7399;-2.3276,.4123,-1.5646;-.8469,.7548,-1.5498; 0.5424596 0.4194722 0.3266244 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= 1.74D-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 -1012.59428152195 -1012.59428152 1 1.009307163431e+03 -4.573153379552e+03 1.472205911445e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.61D+01 1.28D+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= 2.54D+00 1.86D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 3.53D-02 2.16D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.30D-04 7.97D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.28D-07 4.02D-05. 64 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 2.59D-10 1.64D-06. 6 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.27D-13 4.23D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.27D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 523 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.608 -0.936 120.981 -0.374 -0.230 117.465 111.282 -0.377 113.689 0.086 -0.242 108.830 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9215.500S Tue Aug 1 13:52:10 2023 -24.64741 -24.64224 -24.64084 -19.12095 -19.12030 -19.12001 -19.11969 -19.11790 -19.11773 -19.11689 -19.11294 -19.11003 -6.85496 -1.19756 -1.15589 -1.15116 -1.02040 -1.01810 -1.01198 -1.00700 -1.00560 -1.00336 -1.00028 -0.99117 -0.98896 -0.57761 -0.53712 -0.53109 -0.52997 -0.52559 -0.52222 -0.52124 -0.51999 -0.51655 -0.51361 -0.49918 -0.49284 -0.43817 -0.42785 -0.42075 -0.41353 -0.41281 -0.40822 -0.40140 -0.40092 -0.39874 -0.39396 -0.39125 -0.38227 -0.37857 -0.36849 -0.35429 -0.32287 -0.32057 -0.31977 -0.31951 -0.31812 -0.31599 -0.31525 -0.31165 -0.31024 -0.00552 0.02237 0.02686 0.03013 0.06166 0.07137 0.07942 0.08457 0.09179 0.11587 0.12013 0.12253 0.12566 0.13344 0.13648 0.14089 0.14523 0.16093 0.16220 0.16654 0.17307 0.17470 0.17987 0.18864 0.19210 0.19674 0.20152 0.20456 0.20968 0.21742 0.21865 0.22340 0.22507 0.23544 0.24571 0.24863 0.25179 0.25710 0.26235 0.26534 0.26713 0.27074 0.27191 0.27549 0.27652 0.28056 0.28455 0.29005 0.29586 0.30034 0.30138 0.30805 0.31393 0.32713 0.33509 0.35151 0.36252 0.36793 0.39112 0.40578 0.41213 0.42245 0.43365 0.45189 0.46060 0.47410 0.48515 0.48870 0.51316 0.51834 0.52677 0.53220 0.53680 0.54591 0.55248 0.55906 0.56083 0.56771 0.57627 0.58823 0.59520 0.60025 0.60515 0.61573 0.64664 0.65103 0.65242 0.67079 0.67685 0.68715 0.69065 0.70300 0.71089 0.76950 0.94335 0.95813 0.96787 0.97269 0.97635 0.98176 0.99348 0.99636 1.00655 1.01204 1.02482 1.02933 1.03631 1.04247 1.05376 1.05430 1.06296 1.07457 1.07989 1.08638 1.08898 1.10547 1.11277 1.11463 1.12939 1.14347 1.15920 1.17855 1.19853 1.24330 1.24564 1.26566 1.27467 1.28803 1.29095 1.30744 1.31535 1.32421 1.33661 1.34276 1.35437 1.36160 1.36811 1.37929 1.38243 1.38547 1.39885 1.40177 1.41318 1.41625 1.43679 1.44170 1.44616 1.45387 1.46400 1.47105 1.47693 1.48481 1.49425 1.50921 1.52014 1.52768 1.55148 1.55730 1.56920 1.58534 1.60595 1.61888 1.62967 1.63491 1.65237 1.67230 1.69345 1.70084 1.71004 1.73565 1.74428 1.76328 1.77417 1.78600 1.80067 1.80631 1.82123 1.85772 1.98002 2.05052 2.07091 2.10932 2.12706 2.14154 2.14862 2.16127 2.20641 2.22586 2.24321 2.27864 2.28596 2.29955 2.30550 2.34834 2.35980 2.37835 2.38432 2.40129 2.42681 2.46776 2.48408 2.62966 2.63665 2.65100 2.67677 2.69068 2.70031 2.70999 2.72318 2.73421 2.75210 2.76620 2.77610 2.78923 2.79566 2.81536 2.81987 2.84459 3.07733 3.08700 3.09384 3.10242 3.11358 3.12027 3.12526 3.13025 3.13504 3.13989 3.14393 3.15145 3.15285 3.16073 3.16792 3.17575 3.20533 3.21527 3.24271 3.32081 3.32743 3.34258 3.34817 3.36283 3.37056 3.37762 3.38169 3.53438 3.67525 3.67850 3.69918 3.72346 3.74773 3.75663 3.77153 3.78594 3.79790 3.81142 3.82390 3.83563 3.85077 3.85945 3.87885 3.89214 3.90795 3.91707 3.92311 3.92589 3.93751 3.94743 3.95116 3.95811 3.97547 3.97887 4.09798 4.21557 4.23812 4.36170 4.65557 4.67761 5.01796 5.02416 5.02939 5.04151 5.05006 5.05610 5.08149 5.08684 5.17688 5.32431 5.34098 5.35920 5.39611 5.41427 5.44353 5.46188 5.48092 5.48994 5.58168 5.66703 5.66730 5.68119 5.69715 5.70237 5.71009 5.73496 5.78005 6.33996 6.34772 6.40664 6.42448 6.44109 6.47460 6.55572 6.64867 6.66978 14.55902 49.88737 49.89934 49.91193 49.91611 49.93132 49.94152 49.95503 49.96409 49.97380 66.83693 66.85416 66.86682 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 1.016588 -0.461669 -0.511378 -0.454690 -0.801739 0.330653 0.309680 0.400866 0.375597 -0.787672 0.369616 -0.797514 0.404767 0.395073 0.389109 -0.707655 0.297712 -0.723709 0.396867 -0.724293 0.320582 -0.697632 0.307144 0.385668 -0.718198 0.379218 0.316188 -0.731196 0.382167 0.339849 -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 1.016588 -0.461669 -0.511378 -0.454690 -0.471086 -0.022982 -0.003637 -0.009077 -0.017161 -0.028114 -0.004820 -0.022792 -0.009180 -1.00000 1.26327055e-01 -4.58078560e-01 7.38510679e-01 1.17608136e+02 -9.36129899e-01 1.20980635e+02 -3.73935911e-01 -2.29596538e-01 1.17465077e+02 -7.8358 -0.0008 -0.0004 0.0007 14.8978 15.4957 30.2271 40.0606 48.9579 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 28.3007 39.3170 48.5926 56.6277 65.9292 72.3672 83.3465 86.2625 92.2806 103.6569 109.9434 124.2264 130.8483 141.7037 172.2182 176.4845 188.8526 190.2887 191.9995 196.6539 210.1857 211.1093 229.2233 236.1835 297.7864 313.9702 329.4228 352.8318 375.1217 384.7752 393.4918 437.8791 445.5972 452.0432 471.4983 489.2655 506.8908 509.6670 523.0966 536.6184 549.0748 565.5561 574.2958 591.7772 611.7837 668.3028 688.7283 700.9990 724.2727 729.8788 735.0134 748.9019 764.4920 873.5371 879.1002 889.1822 938.3588 1029.9452 1136.6053 1629.9154 1646.9347 1649.7896 1653.8809 1659.3840 1659.7187 1667.0633 1683.3240 3350.7014 3393.3113 3436.2777 3457.3393 3492.1097 3497.7653 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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:-.9061,-1.1904,-.6003;-2.3179,-1.1646,-.791;-.6203,-.6425,.6876;-.4896,-2.5549,-.5908;-.2123,-.4105,-1.5941;-.5232,-.6129,-2.485;2.6793,2.1866,.1359;.0174,2.577,.5519;2.5668,-1.8844,-.6503;-.6457,2.3077,-1.0784;-1.5893,2.2029,-.8396;2.5823,-.4398,-1.7875;2.865,.2612,-1.1645;-.3839,1.392,-1.3067;1.6042,-.4029,-1.7579;.2426,2.7209,1.5015;.9433,2.0839,1.6902;3.2434,1.4086,.2285;2.7784,.8309,.8759;2.3689,-2.5557,.039;1.4254,-2.7388,-.0947;-2.0149,1.2765,2.3218;-1.7132,.4115,2.0066;-1.2446,1.8557,2.1331;-3.2528,1.5633,-.2053;-2.9401,1.5387,.7236;-3.1093,.6552,-.5148;1.9616,-.4313,1.8627;2.2075,-1.2226,1.3376;1.0262,-.3138,1.6358; 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:-.9061,-1.1904,-.6003;-2.3179,-1.1646,-.791;-.6203,-.6425,.6876;-.4896,-2.5549,-.5908;-.2123,-.4105,-1.5941;-.5232,-.6129,-2.485;2.6793,2.1866,.1359;.0174,2.577,.5519;2.5668,-1.8844,-.6503;-.6457,2.3077,-1.0784;-1.5893,2.2029,-.8396;2.5823,-.4398,-1.7875;2.865,.2612,-1.1645;-.3839,1.392,-1.3067;1.6042,-.4029,-1.7579;.2426,2.7209,1.5015;.9433,2.0839,1.6902;3.2434,1.4086,.2285;2.7784,.8309,.8759;2.3689,-2.5557,.039;1.4254,-2.7388,-.0947;-2.0149,1.2765,2.3218;-1.7132,.4115,2.0066;-1.2446,1.8557,2.1331;-3.2528,1.5633,-.2053;-2.9401,1.5387,.7236;-3.1093,.6552,-.5148;1.9616,-.4313,1.8627;2.2075,-1.2226,1.3376;1.0262,-.3138,1.6358; 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/ CONF2 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 1079.0713565672 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) -0.0346201429 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424842 0.000000 1.428545 2.311049 0.000000 1.426686 2.305579 2.304102 0.000000 1.441288 2.376420 2.329524 2.383683 0.000000 2.008056 2.528821 3.174297 2.713034 0.965098 0.000000 4.980115 6.087848 4.381238 5.749105 4.254335 4.996323 0.000000 4.046446 4.610490 3.284792 5.281960 3.685576 4.437459 2.722304 0.000000 3.541895 4.939422 3.672816 3.129621 3.284222 3.811969 4.147777 5.277144 0.000000 3.540274 3.864733 3.438517 4.889542 2.800515 3.244075 3.541868 1.780519 5.298806 0.000000 3.469628 3.445719 3.371557 4.889549 3.048853 3.431156 4.378711 2.158236 5.832218 0.979039 0.000000 3.760605 5.052789 4.052681 3.916958 2.801427 3.187634 3.256908 4.599236 1.838590 4.297931 5.028448 0.000000 4.080042 5.388395 4.048944 4.417366 3.178880 3.740070 2.330789 4.051803 2.226471 4.064524 4.869942 0.979610 0.000000 2.727766 3.246951 2.858734 4.012742 1.833406 2.329792 3.477882 2.240428 4.457853 0.979361 1.525992 3.519319 3.442991 0.000000 2.874378 4.110745 3.314603 3.221394 1.823874 2.258073 3.383536 4.090630 2.085222 3.587715 4.222844 0.979245 1.543644 2.716300 0.000000 4.586416 5.187354 3.566380 5.722562 4.426651 5.252904 2.843841 0.986401 5.589301 2.759608 3.017418 5.126585 4.475899 3.169203 4.715487 0.000000 4.403107 5.229143 3.298877 5.364154 4.282972 5.182258 2.332395 1.547874 4.884735 3.200001 3.581605 4.598932 3.894091 3.349787 4.302389 0.965570 0.000000 4.965957 6.212041 4.398419 5.506045 4.309654 5.063383 0.965458 3.446273 3.474792 4.200212 5.012720 2.813943 1.843919 3.938866 3.148756 3.513886 2.807730 0.000000 4.454249 5.721243 3.709061 4.928965 4.072576 4.927574 1.547641 3.282743 3.121997 4.210034 4.888951 2.957522 2.120122 3.883076 3.136537 3.223880 2.366569 0.984425 0.000000 3.605305 4.958820 3.607791 2.927048 3.732399 4.302219 4.753413 5.668892 0.982218 5.830002 6.251630 2.803270 3.103106 4.997292 2.906494 5.873829 5.126802 4.064023 3.512410 0.000000 2.844154 4.120114 3.031756 1.986755 3.217319 3.745706 5.087781 5.536988 1.530164 5.543022 5.836420 3.080514 3.495320 4.669751 2.873104 5.809925 5.164942 4.539948 3.938998 0.970358 0.000000 3.981647 3.967375 2.880593 5.048684 4.629224 5.375905 5.257530 2.992301 6.309989 3.807807 3.321642 6.400526 6.082577 3.979818 5.706358 2.802783 3.130723 5.661223 5.026404 6.254143 5.813595 0.000000 3.164367 3.267451 2.011170 4.128296 3.986666 4.758159 5.093539 3.130557 5.536026 3.775276 3.365292 5.794078 5.571127 3.702181 5.083300 3.068177 3.154924 5.359461 4.650631 5.416498 4.918361 0.968859 0.000000 4.106626 4.338661 2.952919 5.238565 4.482545 5.285936 4.415332 2.147783 6.021772 3.297964 3.012616 5.940200 5.504965 3.575945 5.325130 1.832879 2.243892 4.895916 4.337654 6.074748 5.762063 0.982022 1.523565 0.000000 3.639466 2.942528 3.548628 4.974263 3.881957 4.169371 5.974475 3.506442 6.778763 2.848414 1.891665 6.369026 6.327892 3.077783 5.465093 4.058409 4.633617 6.512518 6.170896 6.973413 6.356555 2.828512 2.930795 3.096103 0.000000 3.652152 3.160571 3.184465 4.948808 4.075876 4.557016 5.687105 3.139209 6.628081 3.017130 2.170066 6.381084 6.236679 3.267682 5.529860 3.483181 4.038849 6.204742 5.764175 6.739340 6.166460 1.865217 2.102962 2.227512 0.980360 0.000000 2.875344 2.003555 3.053713 4.144072 3.270103 3.489654 6.023020 3.822010 6.219785 3.019614 2.193422 5.934114 6.022408 2.932203 4.988230 4.423566 4.829751 6.440320 6.052254 6.373923 5.679742 3.103217 2.892445 3.453895 0.970082 1.530661 0.000000 3.855716 5.088628 2.844553 4.066693 4.083589 5.011015 3.217150 3.814099 2.965271 4.790649 5.181710 3.702647 3.234090 4.344047 3.638335 3.608531 2.718939 2.774687 1.798357 2.829307 3.073080 4.351996 3.772897 3.947548 5.953532 5.404234 5.705019 0.000000 3.667548 5.001329 2.958899 3.573246 3.887077 4.737179 3.645413 4.455324 2.125719 5.142048 5.557816 3.243386 2.982317 4.532488 3.258512 4.408888 3.557381 3.037500 2.180805 1.868061 2.227595 5.004239 4.299872 4.693112 6.321052 5.873655 5.935115 0.980991 0.000000 3.082619 4.218572 1.928196 3.503999 3.460587 4.412679 3.351799 3.247933 3.172742 4.127339 4.393443 3.762557 3.399030 3.681931 3.443783 3.137121 2.399728 3.140628 2.226683 3.062457 3.005789 3.499709 2.857893 3.179717 5.022233 4.471702 4.760960 0.969666 1.519922 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:.2521,-1.672,.0012;1.5088,-2.3377,.0884;.3806,-.5977,-.9316;-.697,-2.5946,-.5314;-.1612,-1.1293,1.2708;-.0738,-1.7782,1.9798;-1.4565,2.9099,.9439;1.1501,2.2366,.5396;-3.1677,-.7499,.0046;1.4373,1.0904,1.8715;2.2696,.6903,1.5463;-2.708,-.0182,1.6275;-2.5916,.9177,1.3627;.7883,.3714,1.7268;-1.8099,-.4004,1.5482;1.1221,2.824,-.2524;.2462,2.685,-.6342;-2.2807,2.5596,.5833;-2.0292,2.1439,-.2728;-3.1907,-1.1092,-.9092;-2.4362,-1.7191,-.9264;2.6393,.9966,-1.7404;1.9653,.3019,-1.7826;2.169,1.726,-1.2809;3.5704,-.3,.5946;3.3902,.1805,-.2407;3.0211,-1.096,.519;-1.7099,1.154,-1.7399;-2.3276,.4123,-1.5646;-.8469,.7548,-1.5498; 0.5424596 0.4194722 0.3266244 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= 1.74D-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 -1012.59428152201 -1012.59428152 1 1.009307172387e+03 -4.573153383439e+03 1.472205906376e+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. PT127S Tue Aug 1 13:52:26 2023 -24.64741 -24.64224 -24.64084 -19.12095 -19.12030 -19.12001 -19.11969 -19.11790 -19.11773 -19.11689 -19.11294 -19.11003 -6.85496 -1.19756 -1.15589 -1.15116 -1.02040 -1.01810 -1.01198 -1.00700 -1.00560 -1.00336 -1.00028 -0.99117 -0.98896 -0.57761 -0.53712 -0.53109 -0.52997 -0.52559 -0.52222 -0.52124 -0.51999 -0.51655 -0.51361 -0.49918 -0.49284 -0.43817 -0.42785 -0.42075 -0.41353 -0.41281 -0.40822 -0.40140 -0.40092 -0.39874 -0.39396 -0.39125 -0.38227 -0.37857 -0.36849 -0.35429 -0.32287 -0.32057 -0.31977 -0.31951 -0.31812 -0.31599 -0.31525 -0.31165 -0.31024 -0.00552 0.02237 0.02686 0.03013 0.06166 0.07137 0.07942 0.08457 0.09179 0.11587 0.12013 0.12253 0.12566 0.13344 0.13648 0.14089 0.14523 0.16093 0.16220 0.16654 0.17307 0.17470 0.17987 0.18864 0.19210 0.19674 0.20152 0.20456 0.20968 0.21742 0.21865 0.22340 0.22507 0.23544 0.24571 0.24863 0.25179 0.25710 0.26235 0.26534 0.26713 0.27074 0.27191 0.27549 0.27652 0.28056 0.28455 0.29005 0.29586 0.30034 0.30138 0.30805 0.31393 0.32713 0.33509 0.35151 0.36252 0.36793 0.39112 0.40578 0.41213 0.42245 0.43365 0.45189 0.46060 0.47410 0.48515 0.48870 0.51316 0.51834 0.52677 0.53220 0.53680 0.54591 0.55248 0.55906 0.56083 0.56771 0.57627 0.58823 0.59520 0.60025 0.60515 0.61573 0.64664 0.65103 0.65242 0.67079 0.67685 0.68715 0.69065 0.70300 0.71089 0.76950 0.94335 0.95813 0.96787 0.97269 0.97635 0.98176 0.99348 0.99636 1.00655 1.01204 1.02482 1.02933 1.03631 1.04247 1.05376 1.05430 1.06296 1.07457 1.07989 1.08638 1.08898 1.10547 1.11277 1.11463 1.12939 1.14347 1.15920 1.17855 1.19853 1.24330 1.24564 1.26566 1.27467 1.28803 1.29095 1.30744 1.31535 1.32421 1.33661 1.34276 1.35437 1.36160 1.36811 1.37929 1.38243 1.38547 1.39885 1.40177 1.41318 1.41625 1.43679 1.44170 1.44616 1.45387 1.46400 1.47105 1.47693 1.48481 1.49425 1.50921 1.52014 1.52768 1.55148 1.55730 1.56920 1.58534 1.60595 1.61888 1.62967 1.63491 1.65237 1.67230 1.69345 1.70084 1.71004 1.73565 1.74428 1.76328 1.77417 1.78600 1.80067 1.80631 1.82123 1.85772 1.98002 2.05052 2.07091 2.10932 2.12706 2.14154 2.14862 2.16127 2.20641 2.22586 2.24321 2.27864 2.28596 2.29955 2.30550 2.34834 2.35980 2.37835 2.38432 2.40129 2.42681 2.46776 2.48408 2.62966 2.63665 2.65100 2.67677 2.69068 2.70031 2.70999 2.72318 2.73421 2.75210 2.76620 2.77610 2.78923 2.79566 2.81536 2.81987 2.84459 3.07733 3.08700 3.09384 3.10242 3.11358 3.12027 3.12526 3.13025 3.13504 3.13989 3.14393 3.15145 3.15285 3.16073 3.16792 3.17575 3.20533 3.21527 3.24271 3.32081 3.32743 3.34258 3.34817 3.36283 3.37056 3.37762 3.38169 3.53438 3.67525 3.67850 3.69918 3.72346 3.74773 3.75663 3.77153 3.78594 3.79790 3.81142 3.82390 3.83563 3.85077 3.85945 3.87885 3.89214 3.90795 3.91707 3.92311 3.92589 3.93751 3.94743 3.95116 3.95811 3.97547 3.97887 4.09798 4.21557 4.23812 4.36170 4.65557 4.67761 5.01796 5.02416 5.02939 5.04151 5.05006 5.05610 5.08149 5.08684 5.17688 5.32431 5.34098 5.35920 5.39611 5.41427 5.44353 5.46188 5.48092 5.48994 5.58168 5.66703 5.66730 5.68119 5.69715 5.70237 5.71009 5.73496 5.78005 6.33996 6.34772 6.40664 6.42447 6.44109 6.47460 6.55572 6.64867 6.66978 14.55902 49.88737 49.89934 49.91193 49.91611 49.93132 49.94152 49.95503 49.96409 49.97380 66.83693 66.85416 66.86682 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 1.016588 -0.461669 -0.511378 -0.454690 -0.801739 0.330653 0.309680 0.400866 0.375597 -0.787672 0.369616 -0.797514 0.404767 0.395073 0.389109 -0.707655 0.297712 -0.723709 0.396867 -0.724293 0.320582 -0.697632 0.307144 0.385668 -0.718198 0.379218 0.316188 -0.731196 0.382167 0.339849 -1.00000 0.3211 -1.1643 1.8771 2.2321 -146.4663 -109.1020 -101.8905 -3.8940 0.1729 -4.7247 -27.3134 10.0509 17.2624 -3.8940 0.1729 -4.7247 7.8858 -28.2763 4.9569 2.5430 -17.2377 -3.9447 4.9873 -33.3605 19.2201 7.5982 -3012.8938 -1693.1152 -865.4501 -25.1802 8.0690 -1.8166 -22.2027 18.2260 -4.7485 -755.4500 -668.7875 -365.3450 6.4373 -3.2352 -33.5168 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES12 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF2 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5942815 RMSD=1.473e-09 Dipole=-0.2611958,-0.019203,-0.8382124 Quadrupole=-12.9059449,-0.8426773,13.7486222,11.4111573,4.9217325,-2.1475522 PG=C01 [X(B1F3H17O9)] 0 -0.9061257542 -1.1904104321 -0.6002938443 0 -2.3179131367 -1.164600961 -0.7909867111 0 -0.6202768999 -0.6424735698 0.687648865 0 -0.4896234308 -2.5549136762 -0.5907824167 0 -0.2122654046 -0.4105363026 -1.5941080229 0 -0.5232456198 -0.6129408035 -2.4850277869 0 2.6792942523 2.1866084848 0.1359467136 0 0.0174334426 2.5769630401 0.5519478317 0 2.5667510752 -1.8844189288 -0.6502600247 0 -0.645688125 2.3077494874 -1.0784021301 0 -1.5893373387 2.2028609643 -0.8395681906 0 2.5823222919 -0.4398484586 -1.7875323284 0 2.8649728651 0.26123707 -1.1644558168 0 -0.3839111433 1.392040906 -1.306653649 0 1.604220923 -0.4029443103 -1.7579243324 0 0.2426224979 2.7208871045 1.5014540917 0 0.9432577079 2.0838522987 1.6901939767 0 3.2434422719 1.4086111801 0.2285012365 0 2.7783751857 0.8309155176 0.8758594456 0 2.3688788848 -2.5556664392 0.0389605518 0 1.4253861792 -2.738839639 -0.0946933202 0 -2.0149046279 1.2765038517 2.3217704698 0 -1.7131530722 0.4114567578 2.0066096665 0 -1.2446314212 1.8556688681 2.1330549257 0 -3.2527723478 1.5632989196 -0.2052655997 0 -2.940147327 1.5387483483 0.7235873352 0 -3.1093183288 0.6551891497 -0.5148092934 0 1.9616061702 -0.4312696192 1.8627047141 0 2.2074702472 -1.2225654766 1.3375903206 0 1.0261977582 -0.3138253385 1.6358327998 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:-.9061,-1.1904,-.6003;-2.3179,-1.1646,-.791;-.6203,-.6425,.6876;-.4896,-2.5549,-.5908;-.2123,-.4105,-1.5941;-.5232,-.6129,-2.485;2.6793,2.1866,.1359;.0174,2.577,.5519;2.5668,-1.8844,-.6503;-.6457,2.3077,-1.0784;-1.5893,2.2029,-.8396;2.5823,-.4398,-1.7875;2.865,.2612,-1.1645;-.3839,1.392,-1.3067;1.6042,-.4029,-1.7579;.2426,2.7209,1.5015;.9433,2.0839,1.6902;3.2434,1.4086,.2285;2.7784,.8309,.8759;2.3689,-2.5557,.039;1.4254,-2.7388,-.0947;-2.0149,1.2765,2.3218;-1.7132,.4115,2.0066;-1.2446,1.8557,2.1331;-3.2528,1.5633,-.2053;-2.9401,1.5387,.7236;-3.1093,.6552,-.5148;1.9616,-.4313,1.8627;2.2075,-1.2226,1.3376;1.0262,-.3138,1.6358; 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/ CONF2 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 1079.0713565672 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) -0.0346201429 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424842 0.000000 1.428545 2.311049 0.000000 1.426686 2.305579 2.304102 0.000000 1.441288 2.376420 2.329524 2.383683 0.000000 2.008056 2.528821 3.174297 2.713034 0.965098 0.000000 4.980115 6.087848 4.381238 5.749105 4.254335 4.996323 0.000000 4.046446 4.610490 3.284792 5.281960 3.685576 4.437459 2.722304 0.000000 3.541895 4.939422 3.672816 3.129621 3.284222 3.811969 4.147777 5.277144 0.000000 3.540274 3.864733 3.438517 4.889542 2.800515 3.244075 3.541868 1.780519 5.298806 0.000000 3.469628 3.445719 3.371557 4.889549 3.048853 3.431156 4.378711 2.158236 5.832218 0.979039 0.000000 3.760605 5.052789 4.052681 3.916958 2.801427 3.187634 3.256908 4.599236 1.838590 4.297931 5.028448 0.000000 4.080042 5.388395 4.048944 4.417366 3.178880 3.740070 2.330789 4.051803 2.226471 4.064524 4.869942 0.979610 0.000000 2.727766 3.246951 2.858734 4.012742 1.833406 2.329792 3.477882 2.240428 4.457853 0.979361 1.525992 3.519319 3.442991 0.000000 2.874378 4.110745 3.314603 3.221394 1.823874 2.258073 3.383536 4.090630 2.085222 3.587715 4.222844 0.979245 1.543644 2.716300 0.000000 4.586416 5.187354 3.566380 5.722562 4.426651 5.252904 2.843841 0.986401 5.589301 2.759608 3.017418 5.126585 4.475899 3.169203 4.715487 0.000000 4.403107 5.229143 3.298877 5.364154 4.282972 5.182258 2.332395 1.547874 4.884735 3.200001 3.581605 4.598932 3.894091 3.349787 4.302389 0.965570 0.000000 4.965957 6.212041 4.398419 5.506045 4.309654 5.063383 0.965458 3.446273 3.474792 4.200212 5.012720 2.813943 1.843919 3.938866 3.148756 3.513886 2.807730 0.000000 4.454249 5.721243 3.709061 4.928965 4.072576 4.927574 1.547641 3.282743 3.121997 4.210034 4.888951 2.957522 2.120122 3.883076 3.136537 3.223880 2.366569 0.984425 0.000000 3.605305 4.958820 3.607791 2.927048 3.732399 4.302219 4.753413 5.668892 0.982218 5.830002 6.251630 2.803270 3.103106 4.997292 2.906494 5.873829 5.126802 4.064023 3.512410 0.000000 2.844154 4.120114 3.031756 1.986755 3.217319 3.745706 5.087781 5.536988 1.530164 5.543022 5.836420 3.080514 3.495320 4.669751 2.873104 5.809925 5.164942 4.539948 3.938998 0.970358 0.000000 3.981647 3.967375 2.880593 5.048684 4.629224 5.375905 5.257530 2.992301 6.309989 3.807807 3.321642 6.400526 6.082577 3.979818 5.706358 2.802783 3.130723 5.661223 5.026404 6.254143 5.813595 0.000000 3.164367 3.267451 2.011170 4.128296 3.986666 4.758159 5.093539 3.130557 5.536026 3.775276 3.365292 5.794078 5.571127 3.702181 5.083300 3.068177 3.154924 5.359461 4.650631 5.416498 4.918361 0.968859 0.000000 4.106626 4.338661 2.952919 5.238565 4.482545 5.285936 4.415332 2.147783 6.021772 3.297964 3.012616 5.940200 5.504965 3.575945 5.325130 1.832879 2.243892 4.895916 4.337654 6.074748 5.762063 0.982022 1.523565 0.000000 3.639466 2.942528 3.548628 4.974263 3.881957 4.169371 5.974475 3.506442 6.778763 2.848414 1.891665 6.369026 6.327892 3.077783 5.465093 4.058409 4.633617 6.512518 6.170896 6.973413 6.356555 2.828512 2.930795 3.096103 0.000000 3.652152 3.160571 3.184465 4.948808 4.075876 4.557016 5.687105 3.139209 6.628081 3.017130 2.170066 6.381084 6.236679 3.267682 5.529860 3.483181 4.038849 6.204742 5.764175 6.739340 6.166460 1.865217 2.102962 2.227512 0.980360 0.000000 2.875344 2.003555 3.053713 4.144072 3.270103 3.489654 6.023020 3.822010 6.219785 3.019614 2.193422 5.934114 6.022408 2.932203 4.988230 4.423566 4.829751 6.440320 6.052254 6.373923 5.679742 3.103217 2.892445 3.453895 0.970082 1.530661 0.000000 3.855716 5.088628 2.844553 4.066693 4.083589 5.011015 3.217150 3.814099 2.965271 4.790649 5.181710 3.702647 3.234090 4.344047 3.638335 3.608531 2.718939 2.774687 1.798357 2.829307 3.073080 4.351996 3.772897 3.947548 5.953532 5.404234 5.705019 0.000000 3.667548 5.001329 2.958899 3.573246 3.887077 4.737179 3.645413 4.455324 2.125719 5.142048 5.557816 3.243386 2.982317 4.532488 3.258512 4.408888 3.557381 3.037500 2.180805 1.868061 2.227595 5.004239 4.299872 4.693112 6.321052 5.873655 5.935115 0.980991 0.000000 3.082619 4.218572 1.928196 3.503999 3.460587 4.412679 3.351799 3.247933 3.172742 4.127339 4.393443 3.762557 3.399030 3.681931 3.443783 3.137121 2.399728 3.140628 2.226683 3.062457 3.005789 3.499709 2.857893 3.179717 5.022233 4.471702 4.760960 0.969666 1.519922 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:.2521,-1.672,.0012;1.5088,-2.3377,.0884;.3806,-.5977,-.9316;-.697,-2.5946,-.5314;-.1612,-1.1293,1.2708;-.0738,-1.7782,1.9798;-1.4565,2.9099,.9439;1.1501,2.2366,.5396;-3.1677,-.7499,.0046;1.4373,1.0904,1.8715;2.2696,.6903,1.5463;-2.708,-.0182,1.6275;-2.5916,.9177,1.3627;.7883,.3714,1.7268;-1.8099,-.4004,1.5482;1.1221,2.824,-.2524;.2462,2.685,-.6342;-2.2807,2.5596,.5833;-2.0292,2.1439,-.2728;-3.1907,-1.1092,-.9092;-2.4362,-1.7191,-.9264;2.6393,.9966,-1.7404;1.9653,.3019,-1.7826;2.169,1.726,-1.2809;3.5704,-.3,.5946;3.3902,.1805,-.2407;3.0211,-1.096,.519;-1.7099,1.154,-1.7399;-2.3276,.4123,-1.5646;-.8469,.7548,-1.5498; 0.5424596 0.4194722 0.3266244 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= 1.74D-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 -1012.59428152201 -1012.59428152 1 1.009307172387e+03 -4.573153383439e+03 1.472205906376e+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. PT3783.100S Tue Aug 1 14:01:25 2023 -24.64741 -24.64224 -24.64084 -19.12095 -19.12030 -19.12001 -19.11969 -19.11790 -19.11773 -19.11689 -19.11294 -19.11003 -6.85496 -1.19756 -1.15589 -1.15116 -1.02040 -1.01810 -1.01198 -1.00700 -1.00560 -1.00336 -1.00028 -0.99117 -0.98896 -0.57761 -0.53712 -0.53109 -0.52997 -0.52559 -0.52222 -0.52124 -0.51999 -0.51655 -0.51361 -0.49918 -0.49284 -0.43817 -0.42785 -0.42075 -0.41353 -0.41281 -0.40822 -0.40140 -0.40092 -0.39874 -0.39396 -0.39125 -0.38227 -0.37857 -0.36849 -0.35429 -0.32287 -0.32057 -0.31977 -0.31951 -0.31812 -0.31599 -0.31525 -0.31165 -0.31024 -0.00552 0.02237 0.02686 0.03013 0.06166 0.07137 0.07942 0.08457 0.09179 0.11587 0.12013 0.12253 0.12566 0.13344 0.13648 0.14089 0.14523 0.16093 0.16220 0.16654 0.17307 0.17470 0.17987 0.18864 0.19210 0.19674 0.20152 0.20456 0.20968 0.21742 0.21865 0.22340 0.22507 0.23544 0.24571 0.24863 0.25179 0.25710 0.26235 0.26534 0.26713 0.27074 0.27191 0.27549 0.27652 0.28056 0.28455 0.29005 0.29586 0.30034 0.30138 0.30805 0.31393 0.32713 0.33509 0.35151 0.36252 0.36793 0.39112 0.40578 0.41213 0.42245 0.43365 0.45189 0.46060 0.47410 0.48515 0.48870 0.51316 0.51834 0.52677 0.53220 0.53680 0.54591 0.55248 0.55906 0.56083 0.56771 0.57627 0.58823 0.59520 0.60025 0.60515 0.61573 0.64664 0.65103 0.65242 0.67079 0.67685 0.68715 0.69065 0.70300 0.71089 0.76950 0.94335 0.95813 0.96787 0.97269 0.97635 0.98176 0.99348 0.99636 1.00655 1.01204 1.02482 1.02933 1.03631 1.04247 1.05376 1.05430 1.06296 1.07457 1.07989 1.08638 1.08898 1.10547 1.11277 1.11463 1.12939 1.14347 1.15920 1.17855 1.19853 1.24330 1.24564 1.26566 1.27467 1.28803 1.29095 1.30744 1.31535 1.32421 1.33661 1.34276 1.35437 1.36160 1.36811 1.37929 1.38243 1.38547 1.39885 1.40177 1.41318 1.41625 1.43679 1.44170 1.44616 1.45387 1.46400 1.47105 1.47693 1.48481 1.49425 1.50921 1.52014 1.52768 1.55148 1.55730 1.56920 1.58534 1.60595 1.61888 1.62967 1.63491 1.65237 1.67230 1.69345 1.70084 1.71004 1.73565 1.74428 1.76328 1.77417 1.78600 1.80067 1.80631 1.82123 1.85772 1.98002 2.05052 2.07091 2.10932 2.12706 2.14154 2.14862 2.16127 2.20641 2.22586 2.24321 2.27864 2.28596 2.29955 2.30550 2.34834 2.35980 2.37835 2.38432 2.40129 2.42681 2.46776 2.48408 2.62966 2.63665 2.65100 2.67677 2.69068 2.70031 2.70999 2.72318 2.73421 2.75210 2.76620 2.77610 2.78923 2.79566 2.81536 2.81987 2.84459 3.07733 3.08700 3.09384 3.10242 3.11358 3.12027 3.12526 3.13025 3.13504 3.13989 3.14393 3.15145 3.15285 3.16073 3.16792 3.17575 3.20533 3.21527 3.24271 3.32081 3.32743 3.34258 3.34817 3.36283 3.37056 3.37762 3.38169 3.53438 3.67525 3.67850 3.69918 3.72346 3.74773 3.75663 3.77153 3.78594 3.79790 3.81142 3.82390 3.83563 3.85077 3.85945 3.87885 3.89214 3.90795 3.91707 3.92311 3.92589 3.93751 3.94743 3.95116 3.95811 3.97547 3.97887 4.09798 4.21557 4.23812 4.36170 4.65557 4.67761 5.01796 5.02416 5.02939 5.04151 5.05006 5.05610 5.08149 5.08684 5.17688 5.32431 5.34098 5.35920 5.39611 5.41427 5.44353 5.46188 5.48092 5.48994 5.58168 5.66703 5.66730 5.68119 5.69715 5.70237 5.71009 5.73496 5.78005 6.33996 6.34772 6.40664 6.42447 6.44109 6.47460 6.55572 6.64867 6.66978 14.55902 49.88737 49.89934 49.91193 49.91611 49.93132 49.94152 49.95503 49.96409 49.97380 66.83693 66.85416 66.86682 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 1.016588 -0.461669 -0.511378 -0.454690 -0.801739 0.330653 0.309680 0.400866 0.375597 -0.787672 0.369616 -0.797514 0.404767 0.395073 0.389109 -0.707655 0.297712 -0.723709 0.396867 -0.724293 0.320582 -0.697632 0.307144 0.385668 -0.718198 0.379218 0.316188 -0.731196 0.382167 0.339849 -1.00000 0.3211 -1.1643 1.8771 2.2321 -146.4663 -109.1020 -101.8905 -3.8940 0.1729 -4.7247 -27.3134 10.0509 17.2624 -3.8940 0.1729 -4.7247 7.8858 -28.2763 4.9569 2.5430 -17.2377 -3.9447 4.9873 -33.3605 19.2201 7.5982 -3012.8938 -1693.1152 -865.4501 -25.1802 8.0690 -1.8166 -22.2027 18.2260 -4.7485 -755.4500 -668.7875 -365.3450 6.4373 -3.2352 -33.5168 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES12 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/CONF2 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5942815 RMSD=1.473e-09 Dipole=-0.2611958,-0.019203,-0.8382124 Quadrupole=-12.9059449,-0.8426773,13.7486222,11.4111573,4.9217325,-2.1475522 PG=C01 [X(B1F3H17O9)] 0 -0.9061257542 -1.1904104321 -0.6002938443 0 -2.3179131367 -1.164600961 -0.7909867111 0 -0.6202768999 -0.6424735698 0.687648865 0 -0.4896234308 -2.5549136762 -0.5907824167 0 -0.2122654046 -0.4105363026 -1.5941080229 0 -0.5232456198 -0.6129408035 -2.4850277869 0 2.6792942523 2.1866084848 0.1359467136 0 0.0174334426 2.5769630401 0.5519478317 0 2.5667510752 -1.8844189288 -0.6502600247 0 -0.645688125 2.3077494874 -1.0784021301 0 -1.5893373387 2.2028609643 -0.8395681906 0 2.5823222919 -0.4398484586 -1.7875323284 0 2.8649728651 0.26123707 -1.1644558168 0 -0.3839111433 1.392040906 -1.306653649 0 1.604220923 -0.4029443103 -1.7579243324 0 0.2426224979 2.7208871045 1.5014540917 0 0.9432577079 2.0838522987 1.6901939767 0 3.2434422719 1.4086111801 0.2285012365 0 2.7783751857 0.8309155176 0.8758594456 0 2.3688788848 -2.5556664392 0.0389605518 0 1.4253861792 -2.738839639 -0.0946933202 0 -2.0149046279 1.2765038517 2.3217704698 0 -1.7131530722 0.4114567578 2.0066096665 0 -1.2446314212 1.8556688681 2.1330549257 0 -3.2527723478 1.5632989196 -0.2052655997 0 -2.940147327 1.5387483483 0.7235873352 0 -3.1093183288 0.6551891497 -0.5148092934 0 1.9616061702 -0.4312696192 1.8627047141 0 2.2074702472 -1.2225654766 1.3375903206 0 1.0261977582 -0.3138253385 1.6358327998 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:-.9061,-1.1904,-.6003;-2.3179,-1.1646,-.791;-.6203,-.6425,.6876;-.4896,-2.5549,-.5908;-.2123,-.4105,-1.5941;-.5232,-.6129,-2.485;2.6793,2.1866,.1359;.0174,2.577,.5519;2.5668,-1.8844,-.6503;-.6457,2.3077,-1.0784;-1.5893,2.2029,-.8396;2.5823,-.4398,-1.7875;2.865,.2612,-1.1645;-.3839,1.392,-1.3067;1.6042,-.4029,-1.7579;.2426,2.7209,1.5015;.9433,2.0839,1.6902;3.2434,1.4086,.2285;2.7784,.8309,.8759;2.3689,-2.5557,.039;1.4254,-2.7388,-.0947;-2.0149,1.2765,2.3218;-1.7132,.4115,2.0066;-1.2446,1.8557,2.1331;-3.2528,1.5633,-.2053;-2.9401,1.5387,.7236;-3.1093,.6552,-.5148;1.9616,-.4313,1.8627;2.2075,-1.2226,1.3376;1.0262,-.3138,1.6358; 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/ CONF2 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 1079.0713565672 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) -0.0346201429 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424842 0.000000 1.428545 2.311049 0.000000 1.426686 2.305579 2.304102 0.000000 1.441288 2.376420 2.329524 2.383683 0.000000 2.008056 2.528821 3.174297 2.713034 0.965098 0.000000 4.980115 6.087848 4.381238 5.749105 4.254335 4.996323 0.000000 4.046446 4.610490 3.284792 5.281960 3.685576 4.437459 2.722304 0.000000 3.541895 4.939422 3.672816 3.129621 3.284222 3.811969 4.147777 5.277144 0.000000 3.540274 3.864733 3.438517 4.889542 2.800515 3.244075 3.541868 1.780519 5.298806 0.000000 3.469628 3.445719 3.371557 4.889549 3.048853 3.431156 4.378711 2.158236 5.832218 0.979039 0.000000 3.760605 5.052789 4.052681 3.916958 2.801427 3.187634 3.256908 4.599236 1.838590 4.297931 5.028448 0.000000 4.080042 5.388395 4.048944 4.417366 3.178880 3.740070 2.330789 4.051803 2.226471 4.064524 4.869942 0.979610 0.000000 2.727766 3.246951 2.858734 4.012742 1.833406 2.329792 3.477882 2.240428 4.457853 0.979361 1.525992 3.519319 3.442991 0.000000 2.874378 4.110745 3.314603 3.221394 1.823874 2.258073 3.383536 4.090630 2.085222 3.587715 4.222844 0.979245 1.543644 2.716300 0.000000 4.586416 5.187354 3.566380 5.722562 4.426651 5.252904 2.843841 0.986401 5.589301 2.759608 3.017418 5.126585 4.475899 3.169203 4.715487 0.000000 4.403107 5.229143 3.298877 5.364154 4.282972 5.182258 2.332395 1.547874 4.884735 3.200001 3.581605 4.598932 3.894091 3.349787 4.302389 0.965570 0.000000 4.965957 6.212041 4.398419 5.506045 4.309654 5.063383 0.965458 3.446273 3.474792 4.200212 5.012720 2.813943 1.843919 3.938866 3.148756 3.513886 2.807730 0.000000 4.454249 5.721243 3.709061 4.928965 4.072576 4.927574 1.547641 3.282743 3.121997 4.210034 4.888951 2.957522 2.120122 3.883076 3.136537 3.223880 2.366569 0.984425 0.000000 3.605305 4.958820 3.607791 2.927048 3.732399 4.302219 4.753413 5.668892 0.982218 5.830002 6.251630 2.803270 3.103106 4.997292 2.906494 5.873829 5.126802 4.064023 3.512410 0.000000 2.844154 4.120114 3.031756 1.986755 3.217319 3.745706 5.087781 5.536988 1.530164 5.543022 5.836420 3.080514 3.495320 4.669751 2.873104 5.809925 5.164942 4.539948 3.938998 0.970358 0.000000 3.981647 3.967375 2.880593 5.048684 4.629224 5.375905 5.257530 2.992301 6.309989 3.807807 3.321642 6.400526 6.082577 3.979818 5.706358 2.802783 3.130723 5.661223 5.026404 6.254143 5.813595 0.000000 3.164367 3.267451 2.011170 4.128296 3.986666 4.758159 5.093539 3.130557 5.536026 3.775276 3.365292 5.794078 5.571127 3.702181 5.083300 3.068177 3.154924 5.359461 4.650631 5.416498 4.918361 0.968859 0.000000 4.106626 4.338661 2.952919 5.238565 4.482545 5.285936 4.415332 2.147783 6.021772 3.297964 3.012616 5.940200 5.504965 3.575945 5.325130 1.832879 2.243892 4.895916 4.337654 6.074748 5.762063 0.982022 1.523565 0.000000 3.639466 2.942528 3.548628 4.974263 3.881957 4.169371 5.974475 3.506442 6.778763 2.848414 1.891665 6.369026 6.327892 3.077783 5.465093 4.058409 4.633617 6.512518 6.170896 6.973413 6.356555 2.828512 2.930795 3.096103 0.000000 3.652152 3.160571 3.184465 4.948808 4.075876 4.557016 5.687105 3.139209 6.628081 3.017130 2.170066 6.381084 6.236679 3.267682 5.529860 3.483181 4.038849 6.204742 5.764175 6.739340 6.166460 1.865217 2.102962 2.227512 0.980360 0.000000 2.875344 2.003555 3.053713 4.144072 3.270103 3.489654 6.023020 3.822010 6.219785 3.019614 2.193422 5.934114 6.022408 2.932203 4.988230 4.423566 4.829751 6.440320 6.052254 6.373923 5.679742 3.103217 2.892445 3.453895 0.970082 1.530661 0.000000 3.855716 5.088628 2.844553 4.066693 4.083589 5.011015 3.217150 3.814099 2.965271 4.790649 5.181710 3.702647 3.234090 4.344047 3.638335 3.608531 2.718939 2.774687 1.798357 2.829307 3.073080 4.351996 3.772897 3.947548 5.953532 5.404234 5.705019 0.000000 3.667548 5.001329 2.958899 3.573246 3.887077 4.737179 3.645413 4.455324 2.125719 5.142048 5.557816 3.243386 2.982317 4.532488 3.258512 4.408888 3.557381 3.037500 2.180805 1.868061 2.227595 5.004239 4.299872 4.693112 6.321052 5.873655 5.935115 0.980991 0.000000 3.082619 4.218572 1.928196 3.503999 3.460587 4.412679 3.351799 3.247933 3.172742 4.127339 4.393443 3.762557 3.399030 3.681931 3.443783 3.137121 2.399728 3.140628 2.226683 3.062457 3.005789 3.499709 2.857893 3.179717 5.022233 4.471702 4.760960 0.969666 1.519922 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:.2521,-1.672,.0012;1.5088,-2.3377,.0884;.3806,-.5977,-.9316;-.697,-2.5946,-.5314;-.1612,-1.1293,1.2708;-.0738,-1.7782,1.9798;-1.4565,2.9099,.9439;1.1501,2.2366,.5396;-3.1677,-.7499,.0046;1.4373,1.0904,1.8715;2.2696,.6903,1.5463;-2.708,-.0182,1.6275;-2.5916,.9177,1.3627;.7883,.3714,1.7268;-1.8099,-.4004,1.5482;1.1221,2.824,-.2524;.2462,2.685,-.6342;-2.2807,2.5596,.5833;-2.0292,2.1439,-.2728;-3.1907,-1.1092,-.9092;-2.4362,-1.7191,-.9264;2.6393,.9966,-1.7404;1.9653,.3019,-1.7826;2.169,1.726,-1.2809;3.5704,-.3,.5946;3.3902,.1805,-.2407;3.0211,-1.096,.519;-1.7099,1.154,-1.7399;-2.3276,.4123,-1.5646;-.8469,.7548,-1.5498; 0.5424596 0.4194722 0.3266244 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 4.32D-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= 724 724 724 724 724 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.60068318698 -1012.63998378895 -0.039300601962 -1012.64017315774 -0.000189368794 -1012.64032930923 -0.000156151491 -1012.64034011953 -0.000010810302 -1012.64034112705 -0.000001007514 -1012.64034115009 -0.000000023044 -1012.64034116129 -0.000000011198 -1012.64034116121 0.000000000084 -1012.64034116 9 1.009173448728e+03 -4.573699930794e+03 1.472840117751e+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. PT2751.100S Tue Aug 1 14:07:10 2023 -24.64537 -24.64025 -24.63888 -19.12063 -19.11995 -19.11931 -19.11792 -19.11761 -19.11735 -19.11648 -19.11252 -19.10967 -6.84479 -1.19383 -1.15291 -1.14816 -1.01895 -1.01670 -1.00983 -1.00559 -1.00419 -1.00198 -0.99856 -0.98975 -0.98738 -0.57418 -0.53479 -0.52954 -0.52848 -0.52391 -0.52072 -0.51960 -0.51842 -0.51512 -0.51161 -0.49639 -0.49009 -0.43695 -0.42682 -0.42011 -0.41333 -0.41233 -0.40777 -0.40135 -0.40057 -0.39848 -0.39358 -0.39124 -0.38165 -0.37800 -0.36755 -0.35319 -0.32287 -0.32051 -0.31989 -0.31957 -0.31778 -0.31593 -0.31524 -0.31170 -0.31026 -0.00577 0.02189 0.02615 0.02943 0.06072 0.07012 0.07811 0.08324 0.08994 0.11422 0.11860 0.12074 0.12372 0.13069 0.13451 0.13762 0.14200 0.15929 0.16013 0.16418 0.16976 0.17091 0.17442 0.18452 0.18915 0.19271 0.19757 0.20038 0.20419 0.21161 0.21280 0.21955 0.22172 0.22890 0.23735 0.24371 0.24696 0.24999 0.25644 0.25835 0.26215 0.26342 0.26658 0.26757 0.26991 0.27312 0.27368 0.28348 0.28812 0.29051 0.29553 0.29659 0.29903 0.31705 0.32613 0.33714 0.34939 0.35590 0.37287 0.38056 0.38948 0.39716 0.40816 0.42091 0.42747 0.43628 0.44408 0.46688 0.47785 0.48412 0.49486 0.50028 0.50798 0.51322 0.51552 0.52083 0.53097 0.53231 0.54096 0.54535 0.54853 0.55144 0.55849 0.56214 0.56838 0.57638 0.58034 0.59071 0.59714 0.60943 0.62129 0.63325 0.63829 0.64526 0.65423 0.65985 0.66567 0.66954 0.67546 0.68610 0.69269 0.70036 0.71309 0.72252 0.73672 0.73909 0.74591 0.74896 0.75750 0.77645 0.77957 0.78660 0.78992 0.80698 0.82515 0.83656 0.84264 0.85770 0.87259 0.87903 0.88696 0.89208 0.89489 0.90036 0.90943 0.92227 0.92654 0.92839 0.93444 0.93709 0.95369 0.96317 0.96725 0.97121 0.97787 0.98126 0.99417 0.99753 1.00453 1.00821 1.01295 1.02002 1.02176 1.03402 1.03585 1.04647 1.05150 1.05411 1.06212 1.06628 1.07053 1.07786 1.08646 1.09069 1.09934 1.10912 1.12111 1.12295 1.13003 1.14085 1.14301 1.15961 1.16209 1.17020 1.17672 1.18270 1.19229 1.20299 1.21086 1.21962 1.22651 1.23141 1.24136 1.24818 1.25417 1.26061 1.26673 1.28438 1.28723 1.29010 1.29565 1.30983 1.31704 1.33011 1.33678 1.34014 1.35058 1.36556 1.37368 1.38415 1.39207 1.39958 1.41025 1.41248 1.42376 1.43626 1.44324 1.44958 1.46133 1.46616 1.48344 1.48968 1.50217 1.50564 1.51129 1.52069 1.52989 1.53140 1.54044 1.56219 1.57211 1.57989 1.59038 1.59989 1.61303 1.62325 1.62846 1.63608 1.66421 1.68375 1.69573 1.69830 1.71354 1.72295 1.74110 1.74693 1.75068 1.75825 1.77600 1.78659 1.80549 1.83154 1.83778 1.86690 1.91444 1.93673 1.96250 1.96271 1.98287 1.99283 1.99917 2.01931 2.04565 2.06859 2.07798 2.11504 2.12189 2.13365 2.15041 2.17617 2.18543 2.19379 2.21292 2.22328 2.23591 2.25860 2.27615 2.28821 2.30041 2.31088 2.34142 2.34931 2.36465 2.53910 2.55670 2.61925 2.67635 2.69189 2.72027 2.72552 2.73799 2.74784 2.74955 2.78134 2.79230 2.79802 2.80870 2.82711 2.84758 2.85660 2.87802 2.89391 2.89977 2.91209 2.96221 2.98279 3.02974 3.09940 3.10517 3.14018 3.16289 3.17236 3.17741 3.18145 3.21536 3.23382 3.24153 3.24887 3.26517 3.27182 3.29847 3.30600 3.32334 3.33430 3.34066 3.34994 3.36655 3.37208 3.38140 3.41308 3.42207 3.43995 3.44991 3.45733 3.46511 3.47713 3.48138 3.48437 3.49406 3.49602 3.50468 3.51376 3.52393 3.56038 3.56422 3.57233 3.57355 3.59596 3.60497 3.60621 3.64302 3.64727 3.65452 3.84536 3.88542 3.89697 3.90161 3.91237 3.93525 3.96249 3.96891 3.98234 4.03824 4.04714 4.06999 4.10134 4.11748 4.12741 4.13032 4.13808 4.15980 4.16232 4.18674 4.19224 4.20450 4.21449 4.22503 4.23841 4.24338 4.27050 4.29313 4.31893 4.32583 4.34592 4.36806 4.38267 4.40677 4.43106 4.44446 4.65982 4.66927 4.67738 4.68764 4.69359 4.71227 4.71564 4.72198 4.72668 4.74468 4.75332 4.76477 4.77116 4.77977 4.78786 4.81543 4.83871 4.84460 4.86822 4.87766 4.89051 4.89455 4.90367 4.91276 4.92692 4.94409 4.96000 4.97521 4.99132 5.01254 5.01422 5.02247 5.02398 5.02968 5.03613 5.03795 5.04949 5.05234 5.06701 5.09700 5.11723 5.14863 5.16870 5.17395 5.19389 5.20269 5.21245 5.21494 5.22478 5.23687 5.24522 5.25687 5.26338 5.26759 5.27742 5.28671 5.29662 5.30349 5.33014 5.34007 5.34538 5.35066 5.35691 5.36214 5.36582 5.37102 5.38038 5.38645 5.40784 5.41917 5.42158 5.43595 5.43847 5.44944 5.45536 5.46400 5.47385 5.49354 5.51327 5.52883 5.58742 5.59223 5.59797 5.60401 5.60615 5.61728 5.62374 5.63181 5.63632 5.64418 5.64571 5.66397 5.67335 5.69203 5.69909 5.71912 5.72587 5.76245 5.79911 5.81169 5.82647 5.83609 5.85738 5.86809 5.88647 5.89599 5.92025 5.95949 5.99602 6.12116 6.45063 6.50577 6.52559 6.55172 6.58963 6.63812 6.65548 6.65811 6.66055 6.66786 6.67301 6.71598 6.74642 6.77058 6.78435 6.86144 6.87537 6.90888 6.94335 6.95802 6.96382 6.98492 6.99333 7.00160 7.00767 7.02207 7.02943 7.04217 7.06120 7.06639 7.07491 7.09050 7.09585 7.11231 7.12197 7.13271 7.13902 7.15360 7.24362 7.33267 7.38428 7.39788 7.44168 7.45356 7.65901 8.06804 8.09414 14.36154 14.37179 14.37431 14.37652 14.37887 14.38026 14.38319 14.38434 14.38835 14.38881 14.39540 14.39991 14.40545 14.40722 14.41281 14.42173 14.43992 14.44767 14.45038 14.45912 14.46656 14.47478 14.48157 14.49082 14.49787 14.53970 14.61090 14.66953 14.68354 14.68860 14.69764 14.70288 14.70371 14.70758 14.70967 14.72078 15.00389 15.07789 15.08201 15.09310 15.09555 15.09658 15.09787 15.10237 15.10260 16.02363 19.34860 19.36503 19.36859 19.39356 19.40408 19.40967 19.43820 19.44490 19.45773 19.47637 19.54623 19.58334 19.60006 19.64223 19.67398 50.03183 50.03858 50.04543 50.05192 50.05793 50.06492 50.07533 50.08706 50.19822 66.99595 67.07053 67.08039 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 1.332497 -0.548016 -0.497526 -0.521086 -0.999152 0.300500 0.285493 0.433122 0.402228 -0.825609 0.370972 -0.895272 0.417875 0.450458 0.497180 -0.728872 0.290633 -0.748623 0.447329 -0.744343 0.323148 -0.744468 0.320035 0.407523 -0.750165 0.399012 0.335175 -0.779744 0.387641 0.382057 -1.00000 0.2738 -0.8968 1.8309 2.0570 -143.1630 -107.8297 -100.6843 -3.6185 0.2388 -4.6676 -25.9374 9.3960 16.5414 -3.6185 0.2388 -4.6676 6.6820 -25.1714 4.7425 2.7836 -14.6224 -3.8383 4.6339 -31.9977 18.7696 7.1061 -2949.8946 -1675.6671 -857.1524 -23.0065 9.1671 -0.7534 -21.6255 17.2422 -5.0378 -744.5559 -654.4955 -361.6608 6.0154 -3.4668 -31.7265 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES12 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF2water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6403412 RMSD=5.941e-09 Dipole=-0.2001277,0.0509355,-0.7825092 Quadrupole=-12.3367667,-0.8837954,13.220562,10.7186586,4.725671,-2.0404591 PG=C01 [X(B1F3H17O9)] 0 -0.9061257542 -1.1904104321 -0.6002938443 0 -2.3179131367 -1.164600961 -0.7909867111 0 -0.6202768999 -0.6424735698 0.687648865 0 -0.4896234308 -2.5549136762 -0.5907824167 0 -0.2122654046 -0.4105363026 -1.5941080229 0 -0.5232456198 -0.6129408035 -2.4850277869 0 2.6792942523 2.1866084848 0.1359467136 0 0.0174334426 2.5769630401 0.5519478317 0 2.5667510752 -1.8844189288 -0.6502600247 0 -0.645688125 2.3077494874 -1.0784021301 0 -1.5893373387 2.2028609643 -0.8395681906 0 2.5823222919 -0.4398484586 -1.7875323284 0 2.8649728651 0.26123707 -1.1644558168 0 -0.3839111433 1.392040906 -1.306653649 0 1.604220923 -0.4029443103 -1.7579243324 0 0.2426224979 2.7208871045 1.5014540917 0 0.9432577079 2.0838522987 1.6901939767 0 3.2434422719 1.4086111801 0.2285012365 0 2.7783751857 0.8309155176 0.8758594456 0 2.3688788848 -2.5556664392 0.0389605518 0 1.4253861792 -2.738839639 -0.0946933202 0 -2.0149046279 1.2765038517 2.3217704698 0 -1.7131530722 0.4114567578 2.0066096665 0 -1.2446314212 1.8556688681 2.1330549257 0 -3.2527723478 1.5632989196 -0.2052655997 0 -2.940147327 1.5387483483 0.7235873352 0 -3.1093183288 0.6551891497 -0.5148092934 0 1.9616061702 -0.4312696192 1.8627047141 0 2.2074702472 -1.2225654766 1.3375903206 0 1.0261977582 -0.3138253385 1.6358327998