Gaussian 16 GINC-CIBELES2-250 LAMSABHI Optimization basicity/ CONF69 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3111,-1.0622,-.29;-1.9715,-1.6551,-.7098;-.8447,-.5932,-1.0098;1.0989,1.2898,1.5399;.1269,.3308,-3.0306;-.0789,-1.8247,.7525;2.7056,-.0045,-1.3102;2.7113,.0173,-.3386;.3483,1.9646,1.4992;-.5466,1.461,1.6601;3.2689,-.7338,-1.5778;.309,2.3858,.5536;.25,.4175,-2.0815;1.1961,.1778,-1.8837;2.1257,.0879,1.4552;2.7992,.0674,2.1417;.6566,-2.0225,1.3689;.2612,-2.3836,2.1654;-1.7331,.612,1.7337;-1.7523,-.0067,.964;-2.5867,1.0466,1.8005;-3.0828,-2.6783,-1.5284;-4.0241,-2.509,-1.6051;-2.974,-3.6297,-1.591;.1193,2.8138,-.8356;.6917,3.4957,-1.1954;.1426,2.0384,-1.4391;1.6016,-.7697,1.5087; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228758/Gau-30424.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228758/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 basicity/ CONF69 gas 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 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 (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 1 1 1 1 2 3 4 4 5 6 7 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 25 25 2 3 6 20 22 13 9 15 13 17 8 11 14 15 10 12 19 25 14 27 16 28 18 28 20 21 23 24 26 27 0.9819 0.9776 1.785 1.6974 1.7181 1.8353 1.0101 1.583 0.961 0.9798 0.9719 0.9595 1.6251 1.8883 1.0394 1.036 1.4608 1.4659 0.9958 1.7469 0.9619 1.0065 0.9598 1.5754 0.9877 0.9602 0.9595 0.9596 0.9603 0.9828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 6 8 8 11 7 4 4 10 3 3 3 5 5 14 4 4 4 8 8 16 6 6 18 10 10 20 1 2 2 23 12 12 26 13 1 1 1 1 1 1 7 7 7 8 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 20 22 22 22 25 25 25 27 3 6 20 6 20 20 11 14 14 15 10 12 12 5 14 27 14 27 27 8 16 28 16 28 28 18 28 28 20 21 21 19 23 24 24 26 27 27 25 107.2017 117.1359 121.0992 107.797 111.6995 90.7803 107.0067 110.8383 122.1491 161.573 108.0497 109.6705 107.7971 116.7881 108.5478 105.0479 107.2254 116.0392 102.0467 106.2842 115.6056 107.837 117.3888 100.3764 107.9643 106.7838 110.2188 118.2057 109.9183 117.5468 108.6934 163.7655 124.5783 123.244 106.3162 119.0335 110.4036 108.414 163.59 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 1 9 1 9 9 7 15 1 1 9 1 9 9 7 15 2 3 4 6 10 12 14 28 2 3 4 6 10 12 14 28 22 13 15 17 19 25 13 17 22 13 15 17 19 25 13 17 5 4 1 4 5 1 4 5 5 4 1 4 5 1 4 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 176.8759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.3094 170.8165 166.3598 172.5297 171.5546 169.0886 170.3555 179.2329 178.1421 178.8633 179.6225 175.6615 178.1341 176.0233 182.1305 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 2 2 6 6 6 20 20 20 2 2 3 3 20 20 3 3 6 6 20 20 2 3 6 8 8 8 11 11 11 10 10 10 12 12 12 11 14 7 7 7 4 4 12 12 4 4 10 10 3 5 14 4 4 8 8 16 16 10 21 12 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 7 7 8 8 8 9 9 9 9 9 9 9 9 13 13 13 15 15 15 15 15 15 19 19 25 25 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 20 20 20 13 13 13 13 13 13 15 15 15 15 15 15 8 8 15 15 15 19 19 19 19 25 25 25 25 27 27 27 17 17 17 17 17 17 20 20 27 27 5 14 27 5 14 27 5 14 27 18 28 18 28 18 28 23 24 23 24 23 24 19 19 19 3 5 27 3 5 27 8 16 28 8 16 28 15 15 4 16 28 20 21 20 21 26 27 26 27 25 25 25 6 18 6 18 6 18 1 1 13 13 -0.0354 -122.0491 131.2431 128.0353 6.0216 -100.6861 -137.3227 100.6636 -6.0441 -65.7555 168.2105 171.7485 45.7145 59.8819 -66.1521 -102.7004 106.5186 137.2399 -13.5411 26.3773 -124.4037 162.7933 -69.4897 40.0467 -43.8281 -174.4671 63.9199 83.7703 -46.8688 -168.4817 110.8445 -115.4242 5.5169 -3.4433 130.2879 -108.7709 -130.9098 4.4736 -48.9514 179.8686 63.2527 -61.3716 174.6903 54.543 -69.3951 -80.395 46.2457 164.6714 -68.6878 46.6276 177.2274 -66.5873 42.9522 -79.0632 -65.8403 172.1443 170.2407 48.2253 35.4773 165.4107 0.5668 132.6023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 321 A 312 A 476 321 612.8151441455 28 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= 312 RedAO= T EigKep= 2.09D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 27 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00076 0.00168 0.00187 0.00252 0.00317 0.00385 0.00514 0.00584 0.00631 0.00888 0.01097 0.01200 0.01256 0.01329 0.01502 0.01764 0.02060 0.02219 0.02364 0.02518 0.02737 0.03095 0.03174 0.03560 0.03752 0.04165 0.04349 0.04495 0.04671 0.05177 0.05500 0.05867 0.06158 0.06319 0.06525 0.06654 0.07005 0.07226 0.07482 0.07750 0.08071 0.08638 0.08668 0.09373 0.09587 0.09793 0.10519 0.10701 0.11316 0.12277 0.12624 0.13487 0.13708 0.15631 0.15942 0.16696 0.17268 0.18596 0.36702 0.38426 0.43514 0.44383 0.45619 0.47626 0.48808 0.49358 0.50594 0.50679 0.52202 0.55130 0.55214 0.55427 0.55477 0.55573 0.55581 0.55603 0.57859 -4.93845735e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 1.85361 1.85065 3.40763 3.28500 3.32657 3.49379 1.90548 3.03920 1.82157 1.85390 1.84117 1.81809 3.18847 3.56844 1.95187 1.94177 2.81284 2.83616 1.87363 3.36492 1.82253 1.89164 1.81806 3.07489 1.86446 1.81864 1.82009 1.82016 1.81881 1.85668 1.87054 2.01747 2.09848 1.89877 1.98144 1.58055 1.87794 2.03890 2.23034 2.80010 1.90089 1.92339 1.88166 2.02177 1.90158 1.83124 1.87111 2.06318 1.75249 1.81605 2.04545 1.87898 2.06913 1.73668 1.88635 1.87968 2.00080 2.18288 1.94794 2.14465 1.90923 2.80719 2.21728 2.19956 1.85719 2.17072 1.98390 1.90377 2.80285 3.13934 2.92552 2.99195 2.90488 3.01000 2.98541 2.88492 2.90593 3.12604 3.10221 3.11692 3.19342 3.06661 3.08855 3.06141 3.19672 -0.00389 -2.12519 2.32738 2.20775 0.08646 -1.74416 -2.41722 1.74467 -0.08594 -0.83057 2.97868 -2.95046 0.85879 1.34309 -1.13085 -1.66254 1.64316 2.50630 -0.47119 0.63984 -2.33765 2.85756 -1.17777 0.75658 -0.67614 -2.95770 1.17873 1.88916 -0.39239 -2.53915 1.92941 -2.01016 0.12098 -0.07966 2.26396 -1.88809 -2.74718 -0.09906 -0.70889 -3.01733 1.22904 -1.11189 2.86925 0.92848 -1.37357 -1.60384 0.81424 2.65321 -1.21190 0.76120 3.04593 -1.21099 0.65269 -1.71893 -1.18714 2.72442 2.91709 0.54547 0.55615 2.98786 0.07555 2.58009 -0.00001 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00018 0.00030 0.00033 -0.00002 0.00003 -0.00005 0.00001 0.00003 0.00002 0.00001 0.00008 -0.00038 0.00003 0.00006 -0.00000 -0.00011 0.00001 0.00031 0.00001 0.00002 0.00001 -0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00007 -0.00003 -0.00005 -0.00006 -0.00009 0.00015 -0.00000 -0.00000 0.00015 0.00017 -0.00002 0.00004 -0.00020 0.00009 -0.00006 -0.00018 -0.00004 0.00008 0.00011 -0.00010 0.00007 0.00001 0.00001 0.00008 -0.00006 -0.00002 -0.00015 0.00009 0.00000 -0.00010 -0.00000 0.00004 0.00004 0.00006 -0.00002 -0.00009 -0.00002 -0.00001 0.00009 0.00024 -0.00006 0.00013 0.00018 -0.00004 -0.00006 -0.00008 -0.00012 -0.00015 0.00007 0.00004 -0.00022 0.00004 -0.00018 -0.00005 -0.00012 -0.00011 -0.00008 -0.00011 -0.00010 -0.00008 -0.00010 0.00001 0.00004 0.00001 0.00016 0.00024 0.00009 0.00017 0.00014 0.00022 0.00034 -0.00026 0.00036 -0.00024 0.00035 -0.00025 -0.00039 -0.00043 -0.00044 0.00028 0.00021 0.00009 0.00063 0.00057 0.00045 -0.00007 -0.00011 -0.00014 0.00012 0.00008 0.00005 -0.00106 -0.00079 0.00056 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-0.00017 -0.00013 -0.00013 -0.00015 -0.00015 0.00036 -0.00042 0.00031 -0.00047 0.00035 -0.00043 0.00008 0.00003 0.00009 0.00013 0.00001 0.00002 0.00003 -0.00009 -0.00008 -0.00000 -0.00012 0.00003 -0.00011 -0.00024 -0.00008 0.00003 -0.00005 0.00005 0.00010 0.00007 -0.00022 -0.00021 -0.00016 -0.00015 0.00034 0.00027 0.00022 0.00015 0.00012 0.00013 0.00013 0.00000 0.00008 -0.00000 0.00008 0.00002 0.00010 0.00006 0.00003 -0.00034 -0.00039 -0.00003 0.00001 -0.00014 0.00026 0.00044 0.00007 0.00001 -0.00005 0.00001 0.00002 0.00002 0.00001 0.00007 -0.00029 0.00004 0.00007 -0.00005 -0.00020 0.00001 0.00028 0.00001 0.00003 0.00001 -0.00006 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00007 0.00008 -0.00001 -0.00005 0.00015 0.00029 0.00001 0.00003 -0.00010 0.00012 -0.00003 -0.00025 -0.00002 0.00010 0.00006 -0.00009 0.00007 0.00004 -0.00006 0.00005 0.00000 0.00001 -0.00017 0.00006 -0.00007 -0.00007 -0.00001 -0.00001 0.00011 0.00010 -0.00005 -0.00008 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2.80039 1.90091 1.92343 1.88156 2.02189 1.90155 1.83099 1.87109 2.06328 1.75256 1.81595 2.04552 1.87902 2.06907 1.73673 1.88635 1.87969 2.00063 2.18294 1.94787 2.14458 1.90922 2.80719 2.21739 2.19967 1.85714 2.17063 1.98384 1.90376 2.80300 3.13955 2.92554 2.99203 2.90512 3.01004 2.98543 2.88474 2.90581 3.12588 3.10216 3.11680 3.19328 3.06650 3.08835 3.06131 3.19674 -0.00388 -2.12519 2.32741 2.20775 0.08644 -1.74415 -2.41714 1.74474 -0.08585 -0.83059 2.97875 -2.95050 0.85884 1.34308 -1.13077 -1.66184 1.64248 2.50697 -0.47190 0.64054 -2.33832 2.85726 -1.17817 0.75623 -0.67574 -2.95747 1.17884 1.88982 -0.39191 -2.53878 1.92934 -2.01039 0.12087 -0.07965 2.26380 -1.88812 -2.74822 -0.09990 -0.70828 -3.01668 1.22969 -1.11188 2.86940 0.92848 -1.37342 -1.60369 0.81423 2.65336 -1.21190 0.76197 3.04672 -1.21014 0.65277 -1.71866 -1.18696 2.72479 2.91732 0.54589 0.55641 2.98795 0.07482 2.57914 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.001080 0.000219 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.303815e-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 1 1 1 1 2 3 4 4 5 6 7 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 25 25 2 3 6 20 22 13 9 15 13 17 8 11 14 15 10 12 19 25 14 27 16 28 18 28 20 21 23 24 26 27 0.9809 0.9793 1.8032 1.7383 1.7603 1.8488 1.0083 1.6083 0.9639 0.981 0.9743 0.9621 1.6873 1.8883 1.0329 1.0275 1.4885 1.5008 0.9915 1.7806 0.9644 1.001 0.9621 1.6272 0.9866 0.9624 0.9631 0.9632 0.9625 0.9825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 6 8 8 11 7 4 4 10 3 3 3 5 5 14 4 4 4 8 8 16 6 6 18 10 10 20 1 2 2 23 12 12 26 13 1 1 1 1 1 1 7 7 7 8 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 20 22 22 22 25 25 25 27 3 6 20 6 20 20 11 14 14 15 10 12 12 5 14 27 14 27 27 8 16 28 16 28 28 18 28 28 20 21 21 19 23 24 24 26 27 27 25 107.1739 115.5927 120.2342 108.7914 113.5281 90.5591 107.598 116.8204 127.7892 160.4337 108.9131 110.2023 107.811 115.8389 108.9522 104.9221 107.207 118.2113 100.4103 104.0518 117.1956 107.6578 118.5522 99.5043 108.0798 107.6976 114.6376 125.0697 111.609 122.8791 109.3907 160.8403 127.0408 126.0257 106.4091 124.3729 113.6691 109.078 160.5917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 9 1 9 9 7 15 1 1 9 1 9 9 7 2 3 4 6 10 12 14 28 2 3 4 6 10 12 14 22 13 15 17 19 25 13 17 22 13 15 17 19 25 13 5 4 1 4 5 1 4 5 5 4 1 4 5 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.8707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.62 171.4262 166.4375 172.4602 171.0512 165.2939 166.4976 179.1087 177.7433 178.5865 182.9695 175.7036 176.961 175.4058 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 2 2 6 6 6 20 20 20 2 2 3 3 20 20 3 3 6 6 20 20 2 3 6 8 8 8 11 11 11 10 10 10 12 12 12 11 14 7 7 7 4 4 12 12 4 4 10 10 3 5 14 4 4 8 8 16 16 10 21 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 7 7 8 8 8 9 9 9 9 9 9 9 9 13 13 13 15 15 15 15 15 15 19 19 25 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 20 20 20 13 13 13 13 13 13 15 15 15 15 15 15 8 8 15 15 15 19 19 19 19 25 25 25 25 27 27 27 17 17 17 17 17 17 20 20 27 5 14 27 5 14 27 5 14 27 18 28 18 28 18 28 23 24 23 24 23 24 19 19 19 3 5 27 3 5 27 8 16 28 8 16 28 15 15 4 16 28 20 21 20 21 26 27 26 27 25 25 25 6 18 6 18 6 18 1 1 13 -0.2231 -121.7642 133.3492 126.4947 4.9535 -99.9331 -138.4965 99.9624 -4.9242 -47.588 170.666 -169.0486 49.2053 76.9534 -64.7927 -95.2566 94.1459 143.6005 -26.997 36.66 -133.9374 163.7261 -67.4813 43.3488 -38.74 -169.4637 67.5363 108.2412 -22.4825 -145.4825 110.547 -115.1735 6.9316 -4.5643 129.7152 -108.1797 -157.4018 -5.6757 -40.6163 -172.8804 70.4191 -63.7063 164.3957 53.1981 -78.6999 -91.893 46.6525 152.0178 -69.4366 43.6134 174.5192 -69.3847 37.3962 -98.4876 -68.0184 156.0978 167.1368 31.253 31.865 171.1918 4.3286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0249465334 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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3.509662 3.016570 3.288449 4.142377 2.098042 1.780640 2.189006 4.148064 5.013541 4.987387 5.858763 4.014475 3.758025 4.533459 5.850343 6.305048 6.566648 0.982514 1.584254 0.000000 3.567082 4.414298 3.668848 2.136646 5.038398 2.222845 3.113854 2.278618 3.029160 3.146962 3.645089 3.558714 4.162582 3.678528 1.001014 1.591036 1.627162 2.317794 3.703303 3.619329 4.656831 6.029929 6.830159 6.379056 4.586631 5.307222 4.445464 0.000000 H19O9(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 0 143.9946 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 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= 312 RedAO= T EigKep= 2.21D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 1.07968379e+00 3.42610664e-01 2.03030210e-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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.001149915 0.000183470 0.001722070 -0.000494762 -0.000468687 -0.000765353 0.000557364 0.000947777 -0.002435423 -0.000755597 0.001012384 0.000114889 -0.000740882 -0.000463923 -0.003097942 -0.002350544 -0.000182543 -0.001107372 -0.001362420 0.001320745 -0.000653486 0.000619080 -0.000000312 0.003756746 -0.000016317 0.000328430 0.000584310 0.002119994 0.001088449 -0.000208178 0.002816585 -0.002124481 -0.001215442 0.000004561 -0.000767583 0.002076001 -0.001972567 0.000417730 0.002680641 0.000582329 -0.000121655 -0.001324689 0.000612275 0.000969078 -0.002028539 0.002360959 -0.000107085 0.001721009 0.001485098 0.000458556 -0.001191375 -0.001191331 -0.002345821 0.002662951 0.000482245 -0.000060733 0.000956732 -0.000948720 -0.001204021 -0.000898276 -0.003195096 0.000644088 0.001025153 0.002358874 0.002191555 0.001047577 -0.003979807 0.000825793 -0.000733204 0.000594376 -0.004019722 -0.000677053 -0.000614614 0.000145489 0.000987996 0.000938573 0.002771472 -0.001809016 -0.000016698 -0.001097956 -0.001865415 0.000957128 -0.000340497 0.000674686 0.004019722 0.001546227 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.661517872372 -688.661518313137 -0.000000440765 -688.661518311625 0.000000001512 -688.661518319976 -0.000000008351 -688.661518320121 -0.000000000145 -688.661518320159 -0.000000000038 -688.661518320 6 6.864514537320e+02 -2.829839940806e+03 8.478308988524e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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) PT10647S Tue Aug 1 12:15:03 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.853525 0.522154 0.367238 0.425895 0.317640 0.377133 -0.627792 0.355908 -0.592209 0.466410 0.304395 0.474722 -0.726190 0.421756 -0.777643 0.324936 -0.629661 0.284786 -0.662825 0.403648 0.318224 -0.615663 0.305776 0.303560 -0.638612 0.309964 0.378484 0.461491 1.00000 -19.31211 -19.28069 -19.27189 -19.27160 -19.27039 -19.27026 -19.25748 -19.25708 -19.25550 -1.21954 -1.17017 -1.16749 -1.16339 -1.15866 -1.15341 -1.14600 -1.14067 -1.13477 -0.72292 -0.71707 -0.69828 -0.69334 -0.68930 -0.68216 -0.67984 -0.67436 -0.67058 -0.66828 -0.58746 -0.57349 -0.56515 -0.54572 -0.53898 -0.52560 -0.52487 -0.51817 -0.50572 -0.48198 -0.47441 -0.47022 -0.46662 -0.46174 -0.45831 -0.45231 -0.44992 -0.13015 -0.10250 -0.09358 -0.08455 -0.07295 -0.06527 -0.05573 -0.02344 -0.01957 -0.01515 -0.00940 -0.00180 0.00189 0.00383 0.01347 0.01897 0.02195 0.02600 0.03956 0.04400 0.04890 0.05281 0.06366 0.07043 0.07802 0.08727 0.08813 0.09153 0.09274 0.10498 0.10962 0.11430 0.11862 0.12421 0.13471 0.14291 0.14387 0.15348 0.15645 0.16180 0.16376 0.16490 0.17344 0.18206 0.19927 0.21093 0.22176 0.24144 0.24686 0.25666 0.27935 0.29698 0.30268 0.33065 0.35566 0.36886 0.38309 0.38357 0.38715 0.39472 0.39918 0.40799 0.42033 0.43179 0.43493 0.45648 0.46230 0.48263 0.48772 0.49888 0.50203 0.51257 0.52773 0.56750 0.76062 0.78442 0.79527 0.82170 0.83549 0.84518 0.85648 0.86299 0.86843 0.88105 0.89308 0.89600 0.91176 0.91488 0.91673 0.92432 0.92638 0.93500 0.94710 0.95349 0.95956 0.97052 0.98031 0.98473 0.99681 0.99793 1.02302 1.08838 1.09209 1.12090 1.12496 1.13645 1.14315 1.14645 1.16285 1.16941 1.17525 1.19496 1.20165 1.22612 1.23824 1.25148 1.26651 1.28149 1.29341 1.30285 1.30955 1.33858 1.34694 1.36329 1.36644 1.38177 1.40629 1.42818 1.42998 1.44063 1.45086 1.46389 1.47145 1.49013 1.50005 1.53704 1.54116 1.54641 1.56355 1.58868 1.60447 1.62208 1.65970 1.69876 1.73885 1.76156 1.76820 1.84624 1.88379 1.88821 1.90305 1.90786 1.91181 1.91795 1.95301 2.02083 2.10146 2.11703 2.13444 2.14719 2.16294 2.18499 2.20658 2.21573 2.22307 2.23912 2.25730 2.27291 2.33906 2.35332 2.35563 2.36753 2.42853 2.43627 2.44220 2.52593 2.52627 2.54623 2.56700 2.58670 2.62731 2.64205 2.65227 2.66016 2.69491 2.71273 2.93906 2.94149 2.96628 2.97382 2.98215 2.99484 2.99809 3.00154 3.00407 3.01056 3.02125 3.03096 3.03798 3.04302 3.05118 3.08550 3.13203 3.14703 3.15546 3.16565 3.17401 3.17911 3.19259 3.20228 3.21068 3.22198 3.48695 3.55887 3.56216 3.56501 3.58675 3.59400 3.60225 3.62058 3.62847 3.69189 3.70113 3.73055 3.76408 3.76708 3.77454 3.78523 3.79008 3.80094 3.82757 4.79838 4.81938 4.83222 4.84091 4.85753 4.88770 4.90643 4.93115 4.96242 5.17622 5.22543 5.24663 5.25236 5.26959 5.30331 5.34116 5.38018 5.48503 5.51754 5.52336 5.53565 5.53739 5.55229 5.56332 5.59789 5.61390 5.66432 49.71810 49.72595 49.74841 49.75863 49.77334 49.78078 49.79672 49.79903 49.82584 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.837779 0.517430 0.366051 0.441253 0.319344 0.383704 -0.659127 0.355088 -0.586675 0.470495 0.321281 0.472170 -0.703972 0.407211 -0.749972 0.330293 -0.663341 0.301325 -0.667076 0.390367 0.324568 -0.625919 0.307734 0.305507 -0.649799 0.319272 0.370218 0.440349 1.00000 9.29096182e-01 4.10291941e-01 3.36093958e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3615 1.0429 0.8543 2.7192 -8.7549 -34.4749 -38.3806 1.0657 -4.4762 -1.9737 18.4486 -7.2714 -11.1772 1.0657 -4.4762 -1.9737 157.1564 22.7550 2.8164 -11.9484 18.4523 13.1930 -9.3834 -5.0436 14.9979 15.6478 -384.3589 -564.8653 -594.6853 130.9238 11.1984 -17.4207 -51.8717 -77.6338 67.4764 -305.5047 -218.2787 -144.8702 -58.3544 -2.2830 -58.9484 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6615183 5.939E-9 8.427E-6 7.2245264,-2.4111269,-4.8133995,9.6563592,4.7444052,0.8484549 C01 [X(H19O9)] -0.4465113 -0.7491425 -0.619622 0.000008772 -0.000013547 0.000010737 0.000014582 0.000024204 0.000002995 -0.000010806 0.000002428 -0.000002557 0.000002671 0.000002753 0.000001901 0.000000553 -0.000001071 -0.000000112 0.000005230 0.000013680 -0.000001347 0.000016531 0.000000993 -0.000003078 -0.000026225 -0.000006816 -0.000005217 -0.000000629 -0.000008343 0.000003536 -0.000013182 -0.000005302 -0.000002016 0.000001754 0.000002932 0.000002574 0.000010752 0.000008432 -0.000020358 0.000011898 -0.000003824 -0.000012367 -0.000004496 0.000000048 -0.000001549 0.000006020 -0.000003157 0.000008959 -0.000002168 0.000008133 -0.000003231 -0.000005754 -0.000010548 0.000004453 0.000005110 0.000000815 -0.000000154 0.000002821 -0.000003800 0.000013266 -0.000001200 0.000007886 -0.000004931 0.000001924 0.000002106 0.000000203 0.000001049 -0.000002041 0.000006906 -0.000002995 -0.000007809 -0.000005056 -0.000011614 -0.000001212 -0.000007349 0.000006174 0.000003134 -0.000001207 0.000003376 -0.000001558 0.000004224 -0.000019861 0.000000807 0.000020853 -0.000000287 -0.000009322 -0.000010077 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3521,-1.0295,-.317;-2.0129,-1.6342,-.7166;-.8848,-.5843,-1.0535;1.1291,1.2943,1.5733;.1219,.2584,-3.0974;-.1322,-1.8095,.7578;2.7074,.0151,-1.2303;2.7396,-.0036,-.2567;.3883,1.9741,1.4969;-.5168,1.5021,1.6542;3.4682,-.4757,-1.556;.3726,2.377,.5517;.2432,.3872,-2.1499;1.182,.1477,-1.9392;2.1764,.0741,1.544;2.8459,.0511,2.2378;.628,-2.0174,1.342;.317,-2.622,2.0227;-1.7521,.6747,1.7254;-1.8155,.0502,.9642;-2.6208,1.0473,1.9061;-3.1812,-2.7365,-1.437;-4.1134,-2.5641,-1.6067;-3.0396,-3.6714,-1.6204;.1747,2.7971,-.8755;.5984,3.5601,-1.281;.184,2.0486,-1.5119;1.6519,-.7773,1.59; Gaussian 16 GINC-CIBELES2-250 LAMSABHI Optimization basicity/ CONF69 gas EM64L-G16RevC.01 78 C1[X(H19O9)] 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3521,-1.0295,-.317;-2.0129,-1.6342,-.7166;-.8848,-.5843,-1.0535;1.1291,1.2943,1.5733;.1219,.2584,-3.0974;-.1322,-1.8095,.7578;2.7074,.0151,-1.2303;2.7396,-.0036,-.2567;.3883,1.9741,1.4969;-.5168,1.5021,1.6542;3.4682,-.4757,-1.556;.3726,2.377,.5517;.2432,.3872,-2.1499;1.182,.1477,-1.9392;2.1764,.0741,1.544;2.8459,.0511,2.2378;.628,-2.0174,1.342;.317,-2.622,2.0227;-1.7521,.6747,1.7254;-1.8155,.0502,.9642;-2.6208,1.0473,1.9061;-3.1812,-2.7365,-1.437;-4.1134,-2.5641,-1.6067;-3.0396,-3.6714,-1.6204;.1747,2.7971,-.8755;.5984,3.5601,-1.281;.184,2.0486,-1.5119;1.6519,-.7773,1.59; Optimization basicity/ CONF69 gas 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/gas/CONF69/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 1 1 1 1 2 3 4 4 5 6 7 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 25 25 2 3 6 20 22 13 9 15 13 17 8 11 14 15 10 12 19 25 14 27 16 28 18 28 20 21 23 24 26 27 0.9809 0.9793 1.8032 1.7383 1.7603 1.8488 1.0083 1.6083 0.9639 0.981 0.9743 0.9621 1.6873 1.8883 1.0329 1.0275 1.4885 1.5008 0.9915 1.7806 0.9644 1.001 0.9621 1.6272 0.9866 0.9624 0.9631 0.9632 0.9625 0.9825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 6 8 8 11 7 4 4 10 3 3 3 5 5 14 4 4 4 8 8 16 6 6 18 10 10 20 1 2 2 23 12 12 26 13 1 1 1 1 1 1 7 7 7 8 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 20 22 22 22 25 25 25 27 3 6 20 6 20 20 11 14 14 15 10 12 12 5 14 27 14 27 27 8 16 28 16 28 28 18 28 28 20 21 21 19 23 24 24 26 27 27 25 107.1739 115.5927 120.2342 108.7914 113.5281 90.5591 107.598 116.8204 127.7892 160.4337 108.9131 110.2023 107.811 115.8389 108.9522 104.9221 107.207 118.2113 100.4103 104.0518 117.1956 107.6578 118.5522 99.5043 108.0798 107.6976 114.6376 125.0697 111.609 122.8791 109.3907 160.8403 127.0408 126.0257 106.4091 124.3729 113.6691 109.078 160.5917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 1 9 1 9 9 7 15 1 1 9 1 9 9 7 15 2 3 4 6 10 12 14 28 2 3 4 6 10 12 14 28 22 13 15 17 19 25 13 17 22 13 15 17 19 25 13 17 5 4 1 4 5 1 4 5 5 4 1 4 5 1 4 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 179.8707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.62 171.4262 166.4375 172.4602 171.0512 165.2939 166.4976 179.1087 177.7433 178.5865 182.9695 175.7036 176.961 175.4058 183.1588 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 2 2 6 6 6 20 20 20 2 2 3 3 20 20 3 3 6 6 20 20 2 3 6 8 8 8 11 11 11 10 10 10 12 12 12 11 14 7 7 7 4 4 12 12 4 4 10 10 3 5 14 4 4 8 8 16 16 10 21 12 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 7 7 8 8 8 9 9 9 9 9 9 9 9 13 13 13 15 15 15 15 15 15 19 19 25 25 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 20 20 20 13 13 13 13 13 13 15 15 15 15 15 15 8 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00026 0.00038 0.00045 0.00059 0.00066 0.00084 0.00134 0.00181 0.00235 0.00246 0.00307 0.00393 0.00405 0.00495 0.00578 0.00630 0.00766 0.00789 0.00821 0.00940 0.00946 0.01025 0.01087 0.01147 0.01170 0.01242 0.01284 0.01367 0.01458 0.01486 0.01559 0.01639 0.01706 0.01739 0.01782 0.01866 0.01950 0.02039 0.02197 0.02243 0.02436 0.02495 0.02633 0.02822 0.03136 0.03320 0.03774 0.04100 0.04955 0.05058 0.05494 0.05712 0.05909 0.06906 0.07634 0.07981 0.08253 0.10364 0.30232 0.33415 0.36974 0.39093 0.41504 0.42889 0.44998 0.45138 0.46675 0.47530 0.48058 0.53182 0.53352 0.53470 0.53923 0.53942 0.53981 0.54025 0.54052 Angle between quadratic step and forces= 72.50 degrees. 1 2 3 0.00078996 0.00000212 0.00000000 0.00000185 0.00000059 0.00000059 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 1.85361 1.85065 3.40763 3.28500 3.32657 3.49379 1.90548 3.03920 1.82157 1.85390 1.84117 1.81809 3.18847 3.56844 1.95187 1.94177 2.81284 2.83616 1.87363 3.36492 1.82253 1.89164 1.81806 3.07489 1.86446 1.81864 1.82009 1.82016 1.81881 1.85668 1.87054 2.01747 2.09848 1.89877 1.98144 1.58055 1.87794 2.03890 2.23034 2.80010 1.90089 1.92339 1.88166 2.02177 1.90158 1.83124 1.87111 2.06318 1.75249 1.81605 2.04545 1.87898 2.06913 1.73668 1.88635 1.87968 2.00080 2.18288 1.94794 2.14465 1.90923 2.80719 2.21728 2.19956 1.85719 2.17072 1.98390 1.90377 2.80285 3.13934 2.92552 2.99195 2.90488 3.01000 2.98541 2.88492 2.90593 3.12604 3.10221 3.11692 3.19342 3.06661 3.08855 3.06141 3.19672 -0.00389 -2.12519 2.32738 2.20775 0.08646 -1.74416 -2.41722 1.74467 -0.08594 -0.83057 2.97868 -2.95046 0.85879 1.34309 -1.13085 -1.66254 1.64316 2.50630 -0.47119 0.63984 -2.33765 2.85756 -1.17777 0.75658 -0.67614 -2.95770 1.17873 1.88916 -0.39239 -2.53915 1.92941 -2.01016 0.12098 -0.07966 2.26396 -1.88809 -2.74718 -0.09906 -0.70889 -3.01733 1.22904 -1.11189 2.86925 0.92848 -1.37357 -1.60384 0.81424 2.65321 -1.21190 0.76120 3.04593 -1.21099 0.65269 -1.71893 -1.18714 2.72442 2.91709 0.54547 0.55615 2.98786 0.07555 2.58009 -0.00001 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00000 -0.00002 0.00048 0.00099 0.00027 -0.00004 0.00009 -0.00001 -0.00001 0.00002 -0.00000 0.00020 -0.00078 0.00004 0.00015 -0.00012 -0.00046 -0.00002 0.00016 -0.00001 0.00004 -0.00001 -0.00025 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00016 -0.00027 -0.00056 0.00045 0.00040 0.00029 -0.00002 -0.00057 0.00045 0.00144 0.00006 0.00008 0.00017 0.00038 0.00021 -0.00111 0.00005 0.00052 -0.00010 -0.00068 -0.00008 0.00032 0.00010 0.00030 0.00013 0.00008 -0.00057 0.00011 -0.00056 -0.00017 -0.00000 -0.00045 0.00022 0.00036 -0.00013 -0.00061 -0.00032 -0.00014 0.00066 0.00028 0.00016 0.00005 0.00039 0.00009 0.00014 -0.00059 -0.00029 -0.00016 -0.00015 -0.00016 0.00016 -0.00020 -0.00032 -0.00012 0.00027 -0.00009 -0.00052 -0.00010 -0.00026 -0.00069 -0.00027 0.00037 -0.00006 0.00036 -0.00007 0.00018 0.00001 0.00026 -0.00059 -0.00033 0.00102 -0.00283 0.00071 -0.00314 0.00106 -0.00279 -0.00107 -0.00145 -0.00075 0.00236 0.00156 0.00105 0.00219 0.00139 0.00087 0.00032 -0.00035 0.00012 0.00004 -0.00062 -0.00015 -0.00412 -0.00417 0.00303 0.00371 0.00329 -0.00065 0.00018 -0.00044 0.00039 0.00209 0.00052 0.00183 0.00027 0.00307 0.00299 0.00323 -0.00024 0.00048 0.00039 0.00112 -0.00001 0.00072 0.00121 0.00040 -0.00345 -0.00497 -0.00006 -0.00000 -0.00002 0.00048 0.00099 0.00027 -0.00004 0.00009 -0.00001 -0.00001 0.00002 -0.00000 0.00020 -0.00078 0.00004 0.00015 -0.00012 -0.00046 -0.00002 0.00016 -0.00001 0.00004 -0.00001 -0.00025 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00016 -0.00027 -0.00056 0.00045 0.00040 0.00029 -0.00002 -0.00057 0.00045 0.00144 0.00006 0.00008 0.00017 0.00038 0.00021 -0.00111 0.00005 0.00053 -0.00010 -0.00068 -0.00008 0.00032 0.00010 0.00030 0.00013 0.00008 -0.00057 0.00011 -0.00056 -0.00017 -0.00000 -0.00045 0.00021 0.00036 -0.00013 -0.00061 -0.00032 -0.00014 0.00066 0.00028 0.00016 0.00005 0.00039 0.00009 0.00014 -0.00059 -0.00029 -0.00016 -0.00015 -0.00016 0.00016 -0.00020 -0.00032 -0.00013 0.00027 -0.00009 -0.00052 -0.00010 -0.00026 -0.00069 -0.00027 0.00037 -0.00006 0.00036 -0.00007 0.00018 0.00001 0.00026 -0.00059 -0.00033 0.00102 -0.00283 0.00071 -0.00314 0.00106 -0.00279 -0.00107 -0.00145 -0.00075 0.00236 0.00156 0.00105 0.00219 0.00139 0.00087 0.00032 -0.00035 0.00012 0.00004 -0.00062 -0.00015 -0.00412 -0.00417 0.00303 0.00371 0.00329 -0.00065 0.00018 -0.00044 0.00039 0.00208 0.00052 0.00183 0.00027 0.00307 0.00299 0.00323 -0.00024 0.00048 0.00039 0.00112 -0.00001 0.00072 0.00121 0.00040 -0.00345 -0.00497 1.85355 1.85064 3.40761 3.28548 3.32755 3.49406 1.90544 3.03929 1.82157 1.85390 1.84119 1.81808 3.18867 3.56767 1.95191 1.94192 2.81272 2.83570 1.87361 3.36508 1.82252 1.89168 1.81805 3.07464 1.86443 1.81865 1.82009 1.82017 1.81882 1.85667 1.87038 2.01721 2.09792 1.89922 1.98184 1.58085 1.87792 2.03834 2.23079 2.80153 1.90095 1.92347 1.88183 2.02215 1.90179 1.83013 1.87116 2.06370 1.75239 1.81537 2.04537 1.87931 2.06923 1.73698 1.88648 1.87976 2.00023 2.18298 1.94738 2.14447 1.90923 2.80674 2.21749 2.19992 1.85706 2.17011 1.98358 1.90363 2.80351 3.13961 2.92568 2.99201 2.90527 3.01009 2.98554 2.88434 2.90564 3.12587 3.10206 3.11676 3.19358 3.06641 3.08823 3.06128 3.19699 -0.00398 -2.12571 2.32728 2.20749 0.08576 -1.74443 -2.41685 1.74461 -0.08558 -0.83064 2.97886 -2.95045 0.85906 1.34250 -1.13118 -1.66153 1.64032 2.50701 -0.47433 0.64090 -2.34044 2.85649 -1.17922 0.75583 -0.67378 -2.95614 1.17978 1.89135 -0.39100 -2.53828 1.92973 -2.01050 0.12110 -0.07962 2.26333 -1.88825 -2.75130 -0.10323 -0.70586 -3.01362 1.23233 -1.11254 2.86942 0.92804 -1.37319 -1.60175 0.81476 2.65504 -1.21163 0.76427 3.04892 -1.20777 0.65244 -1.71845 -1.18675 2.72554 2.91708 0.54619 0.55736 2.98826 0.07209 2.57512 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.005015 0.000792 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.193355e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 606.9202637802 28 28 28 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) -0.0241938788 0.000000 0.980889 0.000000 0.979321 1.577495 0.000000 3.889613 4.867439 3.805914 0.000000 3.400272 3.715805 2.429164 4.889085 0.000000 1.803238 2.396233 2.312671 3.448113 4.382129 0.000000 4.290061 5.026499 3.646143 3.462322 3.198467 3.917258 0.000000 4.218754 5.045510 3.756111 2.761726 3.871772 3.540876 0.974305 0.000000 3.916671 4.866732 3.830218 1.008334 4.911408 3.890109 4.080843 3.537608 0.000000 3.315405 4.206568 3.438047 1.660949 4.953040 3.452282 4.574630 4.064837 1.032884 0.000000 5.007625 5.664726 4.383186 4.289079 3.756649 4.482732 0.962090 1.562590 4.980595 5.486041 0.000000 3.915714 4.836168 3.595383 1.669785 4.226985 4.221840 3.769020 3.453015 1.027539 1.664920 4.707693 0.000000 2.812738 3.351192 1.848834 3.933126 0.963935 3.663452 2.656340 3.157295 3.979671 4.036285 3.390766 3.357734 0.000000 3.230942 3.857157 2.364726 3.695240 1.574060 3.582107 1.687267 2.297736 3.971364 4.199124 2.400390 3.439347 0.991484 0.000000 4.138929 5.057544 4.068313 1.608277 5.079117 3.081457 2.825287 1.888340 2.609489 3.050342 3.403032 3.088951 4.180854 3.623055 0.000000 5.031607 5.931002 5.015411 2.221371 5.993958 3.810648 3.471059 2.497376 3.207280 3.708603 3.880369 3.790770 5.112557 4.497198 0.964441 0.000000 2.765673 3.370404 3.175074 3.357344 5.014369 0.981044 3.882259 3.327226 4.001677 3.714126 4.340717 4.472166 4.257173 3.970026 2.610058 3.162255 0.000000 3.285696 3.729372 3.880677 4.024771 5.877922 1.569037 4.821884 4.233341 4.626634 4.223623 5.229109 5.211197 5.144997 4.910825 3.309881 3.686049 0.962075 0.000000 2.689886 3.370800 3.171709 2.951010 5.190817 3.119607 5.390617 4.956259 2.514398 1.488491 6.272318 2.964724 4.368266 4.723974 3.978283 4.668316 3.613778 3.903564 0.000000 1.738347 2.387713 2.310868 3.254149 4.504845 2.516883 5.027326 4.716214 2.973563 2.066572 5.877493 3.220540 3.748278 4.174256 4.033825 4.832237 3.223090 3.578866 0.986629 0.000000 3.296231 3.799848 3.799431 3.772758 5.760230 3.959035 6.268412 5.875088 3.175119 2.167282 7.168082 3.544401 5.008967 5.482453 4.908315 5.566649 4.501763 4.701966 0.962385 1.590635 0.000000 2.741168 1.760343 3.170536 6.624758 4.757710 3.869474 6.503009 6.627028 6.598358 5.883857 7.024163 6.536921 4.689560 5.254353 6.744537 7.589470 4.769717 4.921368 4.866123 3.923822 5.080157 0.000000 3.412289 2.463555 3.827512 7.244561 5.303420 4.691560 7.301911 7.439296 7.105846 6.332687 7.864147 7.014063 5.290165 5.958738 7.513220 8.369676 5.610297 5.727526 5.212331 4.327180 5.254553 0.963148 0.000000 3.395033 2.453773 3.807163 7.227395 5.255368 4.192279 6.838850 6.979349 7.303358 6.622080 7.250318 7.276205 5.246820 5.701669 7.158748 7.961205 4.996287 5.063573 5.633848 4.693452 5.905776 0.963189 1.542569 0.000000 4.157544 4.944345 3.547905 3.027504 3.374137 4.897166 3.778900 3.847764 2.520081 2.924790 4.692641 1.500830 2.726937 3.027393 4.156356 4.936429 5.319947 6.147019 3.870577 3.858842 4.314332 6.495902 6.903935 7.261315 0.000000 5.079210 5.841105 4.407712 3.682812 3.798427 5.789980 4.125278 4.281826 3.205680 3.754343 4.959720 2.193151 3.308858 3.523950 4.756424 5.454089 6.163638 7.015190 4.784288 4.815407 5.180307 7.345520 7.733926 8.102141 0.962471 0.000000 3.641660 4.361369 2.878253 3.313677 2.392203 4.487332 3.252976 3.509662 3.016570 3.288449 4.142377 2.098042 1.780640 2.189006 4.148064 5.013541 4.987387 5.858763 4.014475 3.758025 4.533459 5.850343 6.305048 6.566648 0.982514 1.584254 0.000000 3.567082 4.414298 3.668848 2.136646 5.038398 2.222845 3.113854 2.278618 3.029160 3.146962 3.645089 3.558714 4.162582 3.678528 1.001014 1.591036 1.627162 2.317794 3.703303 3.619329 4.656831 6.029929 6.830159 6.379056 4.586631 5.307222 4.445464 0.000000 H19O9(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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7187,-.0233,-.0802;2.675,.1848,-.0154;1.234,.8263,-.0326;-1.9828,-1.1734,-.4045;.3535,3.0778,.2051;1.0749,-1.1312,1.1886;-1.8131,1.424,1.8786;-2.0191,.474,1.8117;-1.8356,-1.0192,-1.3901;-.8891,-1.3466,-1.6424;-2.014,1.7026,2.7773;-1.8884,-.0155,-1.6039;-.007,2.1915,.0883;-.6061,2.0148,.8583;-2.0013,-1.3116,1.1977;-2.6292,-1.9365,1.579;.5163,-1.6803,1.7793;.9943,-2.4956,1.9592;.5461,-1.6917,-1.8343;1.1365,-1.0855,-1.3271;.9311,-1.8628,-2.6996;4.3893,.5594,.1257;5.0174,.6827,-.5939;4.905,.555,.9392;-1.719,1.4462,-1.8991;-2.4359,2.0359,-2.1532;-1.1304,1.9111,-1.2644;-1.0817,-1.5778,1.4901; 0.7803795 0.5083176 0.5012796 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= 312 RedAO= T EigKep= 2.21D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.661518320157 -688.661518320 1 6.864514523991e+02 -2.829839920286e+03 8.478308796655e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.58D+01 1.16D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.12D+00 1.51D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.10D-02 1.11D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.92D-05 4.97D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.30D-08 3.43D-05. 48 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.24D-11 6.23D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.05D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 471 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.958 0.167 74.414 -0.873 -0.685 73.534 90.288 0.923 87.212 -1.211 -0.689 86.545 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4064.400S Tue Aug 1 12:23:32 2023 -19.31211 -19.28069 -19.27189 -19.27160 -19.27039 -19.27026 -19.25748 -19.25708 -19.25550 -1.21954 -1.17017 -1.16749 -1.16339 -1.15866 -1.15341 -1.14600 -1.14067 -1.13477 -0.72292 -0.71707 -0.69828 -0.69334 -0.68930 -0.68216 -0.67984 -0.67436 -0.67058 -0.66828 -0.58746 -0.57349 -0.56515 -0.54572 -0.53898 -0.52560 -0.52487 -0.51817 -0.50572 -0.48198 -0.47441 -0.47022 -0.46662 -0.46174 -0.45831 -0.45231 -0.44992 -0.13015 -0.10250 -0.09358 -0.08455 -0.07295 -0.06527 -0.05573 -0.02344 -0.01957 -0.01515 -0.00940 -0.00180 0.00189 0.00383 0.01347 0.01897 0.02195 0.02600 0.03956 0.04400 0.04890 0.05281 0.06366 0.07043 0.07802 0.08727 0.08813 0.09153 0.09274 0.10498 0.10962 0.11430 0.11862 0.12421 0.13471 0.14291 0.14387 0.15348 0.15645 0.16180 0.16376 0.16490 0.17344 0.18206 0.19927 0.21093 0.22176 0.24144 0.24686 0.25666 0.27935 0.29698 0.30268 0.33065 0.35566 0.36886 0.38309 0.38357 0.38715 0.39472 0.39918 0.40799 0.42033 0.43179 0.43493 0.45648 0.46230 0.48263 0.48772 0.49888 0.50203 0.51257 0.52773 0.56750 0.76062 0.78442 0.79527 0.82170 0.83549 0.84518 0.85648 0.86299 0.86843 0.88105 0.89308 0.89600 0.91176 0.91488 0.91673 0.92432 0.92638 0.93500 0.94710 0.95349 0.95956 0.97052 0.98031 0.98473 0.99681 0.99793 1.02302 1.08838 1.09209 1.12090 1.12496 1.13645 1.14315 1.14645 1.16285 1.16941 1.17525 1.19496 1.20165 1.22612 1.23824 1.25148 1.26651 1.28149 1.29341 1.30285 1.30955 1.33858 1.34694 1.36329 1.36644 1.38177 1.40629 1.42818 1.42998 1.44063 1.45086 1.46389 1.47145 1.49013 1.50005 1.53704 1.54116 1.54641 1.56355 1.58868 1.60447 1.62208 1.65970 1.69876 1.73885 1.76156 1.76820 1.84624 1.88379 1.88821 1.90305 1.90786 1.91181 1.91795 1.95301 2.02083 2.10146 2.11703 2.13444 2.14719 2.16294 2.18499 2.20658 2.21573 2.22307 2.23912 2.25730 2.27291 2.33906 2.35332 2.35563 2.36753 2.42853 2.43627 2.44220 2.52593 2.52627 2.54623 2.56700 2.58670 2.62731 2.64205 2.65227 2.66016 2.69491 2.71273 2.93906 2.94149 2.96628 2.97382 2.98215 2.99484 2.99809 3.00154 3.00407 3.01056 3.02125 3.03096 3.03798 3.04302 3.05118 3.08550 3.13203 3.14703 3.15546 3.16565 3.17401 3.17911 3.19259 3.20228 3.21068 3.22198 3.48695 3.55887 3.56216 3.56501 3.58675 3.59400 3.60225 3.62058 3.62847 3.69189 3.70113 3.73055 3.76408 3.76708 3.77454 3.78523 3.79008 3.80094 3.82757 4.79838 4.81938 4.83222 4.84091 4.85753 4.88770 4.90643 4.93115 4.96242 5.17622 5.22543 5.24663 5.25236 5.26959 5.30331 5.34116 5.38018 5.48502 5.51754 5.52336 5.53565 5.53739 5.55229 5.56332 5.59790 5.61390 5.66432 49.71810 49.72595 49.74841 49.75863 49.77334 49.78078 49.79672 49.79903 49.82584 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.837779 0.517430 0.366051 0.441253 0.319344 0.383704 -0.659128 0.355088 -0.586675 0.470495 0.321281 0.472170 -0.703972 0.407211 -0.749972 0.330293 -0.663341 0.301325 -0.667076 0.390367 0.324568 -0.625919 0.307734 0.305507 -0.649799 0.319272 0.370218 0.440350 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.045702 0.017242 0.797243 0.022582 0.020670 0.021688 0.047859 -0.012678 0.039691 1.00000 9.29096427e-01 4.10291681e-01 3.36094149e-01 7.99580929e+01 1.66526738e-01 7.44141608e+01 -8.73460043e-01 -6.85489199e-01 7.35335001e+01 -0.0007 0.0004 0.0007 0.8546 2.0981 4.9340 29.5852 36.3918 46.9180 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.5846 36.3905 46.9165 54.9622 60.0737 72.8181 77.5616 83.2366 88.2690 100.6620 112.2792 154.9232 187.7774 195.6748 201.8867 206.6462 220.5886 228.7689 235.0020 255.4598 272.5600 282.7452 299.5274 301.2680 311.7440 337.8970 361.1606 372.0944 408.0980 431.9368 451.2483 491.2385 517.9265 531.6242 551.3434 591.0444 651.2593 674.0061 696.6536 753.5459 778.8450 817.2928 867.6463 901.4366 923.7938 955.7605 1006.6588 1057.2296 1385.8343 1618.6651 1636.5066 1638.9809 1646.8177 1665.0785 1674.2584 1677.7259 1687.7465 1749.6947 1771.6931 2553.6469 2724.0803 3016.7243 3161.4674 3306.7439 3383.3826 3461.5748 3485.0764 3549.2931 3572.3833 3632.3497 3814.5380 3846.8919 3853.8572 3875.8999 3876.5096 3880.1841 3883.7360 3910.4533 4.4319 5.4004 4.3575 4.4261 5.1173 5.7710 5.4083 4.5853 5.8858 1.0319 5.9841 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0.000003118 -0.000001213 0.000003381 -0.000001555 0.000004220 -0.000019860 0.000000819 0.000020861 -0.000000304 -0.000009347 -0.000010082 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3521,-1.0295,-.317;-2.0129,-1.6342,-.7166;-.8848,-.5843,-1.0535;1.1291,1.2943,1.5733;.1219,.2584,-3.0974;-.1322,-1.8095,.7578;2.7074,.0151,-1.2303;2.7396,-.0036,-.2567;.3883,1.9741,1.4969;-.5168,1.5021,1.6542;3.4682,-.4757,-1.556;.3726,2.377,.5517;.2432,.3872,-2.1499;1.182,.1477,-1.9392;2.1764,.0741,1.544;2.8459,.0511,2.2378;.628,-2.0174,1.342;.317,-2.622,2.0227;-1.7521,.6747,1.7254;-1.8155,.0502,.9642;-2.6208,1.0473,1.9061;-3.1812,-2.7365,-1.437;-4.1134,-2.5641,-1.6067;-3.0396,-3.6714,-1.6204;.1747,2.7971,-.8755;.5984,3.5601,-1.281;.184,2.0486,-1.5119;1.6519,-.7773,1.59; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3521,-1.0295,-.317;-2.0129,-1.6342,-.7166;-.8848,-.5843,-1.0535;1.1291,1.2943,1.5733;.1219,.2584,-3.0974;-.1322,-1.8095,.7578;2.7074,.0151,-1.2303;2.7396,-.0036,-.2567;.3883,1.9741,1.4969;-.5168,1.5021,1.6542;3.4682,-.4757,-1.556;.3726,2.377,.5517;.2432,.3872,-2.1499;1.182,.1477,-1.9392;2.1764,.0741,1.544;2.8459,.0511,2.2378;.628,-2.0174,1.342;.317,-2.622,2.0227;-1.7521,.6747,1.7254;-1.8155,.0502,.9642;-2.6208,1.0473,1.9061;-3.1812,-2.7365,-1.437;-4.1134,-2.5641,-1.6067;-3.0396,-3.6714,-1.6204;.1747,2.7971,-.8755;.5984,3.5601,-1.281;.184,2.0486,-1.5119;1.6519,-.7773,1.59; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF69 gas 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 606.9202637802 28 28 28 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) -0.0241938788 0.000000 0.980889 0.000000 0.979321 1.577495 0.000000 3.889613 4.867439 3.805914 0.000000 3.400272 3.715805 2.429164 4.889085 0.000000 1.803238 2.396233 2.312671 3.448113 4.382129 0.000000 4.290061 5.026499 3.646143 3.462322 3.198467 3.917258 0.000000 4.218754 5.045510 3.756111 2.761726 3.871772 3.540876 0.974305 0.000000 3.916671 4.866732 3.830218 1.008334 4.911408 3.890109 4.080843 3.537608 0.000000 3.315405 4.206568 3.438047 1.660949 4.953040 3.452282 4.574630 4.064837 1.032884 0.000000 5.007625 5.664726 4.383186 4.289079 3.756649 4.482732 0.962090 1.562590 4.980595 5.486041 0.000000 3.915714 4.836168 3.595383 1.669785 4.226985 4.221840 3.769020 3.453015 1.027539 1.664920 4.707693 0.000000 2.812738 3.351192 1.848834 3.933126 0.963935 3.663452 2.656340 3.157295 3.979671 4.036285 3.390766 3.357734 0.000000 3.230942 3.857157 2.364726 3.695240 1.574060 3.582107 1.687267 2.297736 3.971364 4.199124 2.400390 3.439347 0.991484 0.000000 4.138929 5.057544 4.068313 1.608277 5.079117 3.081457 2.825287 1.888340 2.609489 3.050342 3.403032 3.088951 4.180854 3.623055 0.000000 5.031607 5.931002 5.015411 2.221371 5.993958 3.810648 3.471059 2.497376 3.207280 3.708603 3.880369 3.790770 5.112557 4.497198 0.964441 0.000000 2.765673 3.370404 3.175074 3.357344 5.014369 0.981044 3.882259 3.327226 4.001677 3.714126 4.340717 4.472166 4.257173 3.970026 2.610058 3.162255 0.000000 3.285696 3.729372 3.880677 4.024771 5.877922 1.569037 4.821884 4.233341 4.626634 4.223623 5.229109 5.211197 5.144997 4.910825 3.309881 3.686049 0.962075 0.000000 2.689886 3.370800 3.171709 2.951010 5.190817 3.119607 5.390617 4.956259 2.514398 1.488491 6.272318 2.964724 4.368266 4.723974 3.978283 4.668316 3.613778 3.903564 0.000000 1.738347 2.387713 2.310868 3.254149 4.504845 2.516883 5.027326 4.716214 2.973563 2.066572 5.877493 3.220540 3.748278 4.174256 4.033825 4.832237 3.223090 3.578866 0.986629 0.000000 3.296231 3.799848 3.799431 3.772758 5.760230 3.959035 6.268412 5.875088 3.175119 2.167282 7.168082 3.544401 5.008967 5.482453 4.908315 5.566649 4.501763 4.701966 0.962385 1.590635 0.000000 2.741168 1.760343 3.170536 6.624758 4.757710 3.869474 6.503009 6.627028 6.598358 5.883857 7.024163 6.536921 4.689560 5.254353 6.744537 7.589470 4.769717 4.921368 4.866123 3.923822 5.080157 0.000000 3.412289 2.463555 3.827512 7.244561 5.303420 4.691560 7.301911 7.439296 7.105846 6.332687 7.864147 7.014063 5.290165 5.958738 7.513220 8.369676 5.610297 5.727526 5.212331 4.327180 5.254553 0.963148 0.000000 3.395033 2.453773 3.807163 7.227395 5.255368 4.192279 6.838850 6.979349 7.303358 6.622080 7.250318 7.276205 5.246820 5.701669 7.158748 7.961205 4.996287 5.063573 5.633848 4.693452 5.905776 0.963189 1.542569 0.000000 4.157544 4.944345 3.547905 3.027504 3.374137 4.897166 3.778900 3.847764 2.520081 2.924790 4.692641 1.500830 2.726937 3.027393 4.156356 4.936429 5.319947 6.147019 3.870577 3.858842 4.314332 6.495902 6.903935 7.261315 0.000000 5.079210 5.841105 4.407712 3.682812 3.798427 5.789980 4.125278 4.281826 3.205680 3.754343 4.959720 2.193151 3.308858 3.523950 4.756424 5.454089 6.163638 7.015190 4.784288 4.815407 5.180307 7.345520 7.733926 8.102141 0.962471 0.000000 3.641660 4.361369 2.878253 3.313677 2.392203 4.487332 3.252976 3.509662 3.016570 3.288449 4.142377 2.098042 1.780640 2.189006 4.148064 5.013541 4.987387 5.858763 4.014475 3.758025 4.533459 5.850343 6.305048 6.566648 0.982514 1.584254 0.000000 3.567082 4.414298 3.668848 2.136646 5.038398 2.222845 3.113854 2.278618 3.029160 3.146962 3.645089 3.558714 4.162582 3.678528 1.001014 1.591036 1.627162 2.317794 3.703303 3.619329 4.656831 6.029929 6.830159 6.379056 4.586631 5.307222 4.445464 0.000000 H19O9(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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7187,-.0233,-.0802;2.675,.1848,-.0154;1.234,.8263,-.0326;-1.9828,-1.1734,-.4045;.3535,3.0778,.2051;1.0749,-1.1312,1.1886;-1.8131,1.424,1.8786;-2.0191,.474,1.8117;-1.8356,-1.0192,-1.3901;-.8891,-1.3466,-1.6424;-2.014,1.7026,2.7773;-1.8884,-.0155,-1.6039;-.007,2.1915,.0883;-.6061,2.0148,.8583;-2.0013,-1.3116,1.1977;-2.6292,-1.9365,1.579;.5163,-1.6803,1.7793;.9943,-2.4956,1.9592;.5461,-1.6917,-1.8343;1.1365,-1.0855,-1.3271;.9311,-1.8628,-2.6996;4.3893,.5594,.1257;5.0174,.6827,-.5939;4.905,.555,.9392;-1.719,1.4462,-1.8991;-2.4359,2.0359,-2.1532;-1.1304,1.9111,-1.2644;-1.0817,-1.5778,1.4901; 0.7803795 0.5083176 0.5012796 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= 312 RedAO= T EigKep= 2.21D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.661518320153 -688.661518320 1 6.864514544435e+02 -2.829839920341e+03 8.478308776760e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT52.900S Tue Aug 1 12:23:39 2023 -19.31211 -19.28069 -19.27189 -19.27160 -19.27039 -19.27026 -19.25748 -19.25708 -19.25550 -1.21954 -1.17017 -1.16749 -1.16339 -1.15866 -1.15341 -1.14600 -1.14067 -1.13477 -0.72292 -0.71707 -0.69828 -0.69334 -0.68930 -0.68216 -0.67984 -0.67436 -0.67058 -0.66828 -0.58746 -0.57349 -0.56515 -0.54572 -0.53898 -0.52560 -0.52487 -0.51817 -0.50572 -0.48198 -0.47441 -0.47022 -0.46662 -0.46174 -0.45831 -0.45231 -0.44992 -0.13015 -0.10250 -0.09358 -0.08455 -0.07295 -0.06527 -0.05573 -0.02344 -0.01957 -0.01515 -0.00940 -0.00180 0.00189 0.00383 0.01347 0.01897 0.02195 0.02600 0.03956 0.04400 0.04890 0.05281 0.06366 0.07043 0.07802 0.08727 0.08813 0.09153 0.09274 0.10498 0.10962 0.11430 0.11862 0.12421 0.13471 0.14291 0.14387 0.15348 0.15645 0.16180 0.16376 0.16490 0.17344 0.18206 0.19927 0.21093 0.22176 0.24144 0.24686 0.25666 0.27935 0.29698 0.30268 0.33065 0.35566 0.36886 0.38309 0.38357 0.38715 0.39472 0.39918 0.40799 0.42033 0.43179 0.43493 0.45648 0.46230 0.48263 0.48772 0.49888 0.50203 0.51257 0.52773 0.56750 0.76062 0.78442 0.79527 0.82170 0.83549 0.84518 0.85648 0.86299 0.86843 0.88105 0.89308 0.89600 0.91176 0.91488 0.91673 0.92432 0.92638 0.93500 0.94710 0.95349 0.95956 0.97052 0.98031 0.98473 0.99681 0.99793 1.02302 1.08838 1.09209 1.12090 1.12496 1.13645 1.14315 1.14645 1.16285 1.16941 1.17525 1.19496 1.20165 1.22612 1.23824 1.25148 1.26651 1.28149 1.29341 1.30285 1.30955 1.33858 1.34694 1.36329 1.36644 1.38177 1.40629 1.42818 1.42998 1.44063 1.45086 1.46389 1.47145 1.49013 1.50005 1.53704 1.54116 1.54641 1.56355 1.58868 1.60447 1.62208 1.65970 1.69876 1.73885 1.76156 1.76820 1.84624 1.88379 1.88821 1.90305 1.90786 1.91181 1.91795 1.95301 2.02083 2.10146 2.11703 2.13444 2.14719 2.16294 2.18499 2.20658 2.21573 2.22307 2.23912 2.25730 2.27291 2.33906 2.35332 2.35563 2.36753 2.42853 2.43627 2.44220 2.52593 2.52627 2.54623 2.56700 2.58670 2.62731 2.64205 2.65227 2.66016 2.69491 2.71273 2.93906 2.94149 2.96628 2.97382 2.98215 2.99484 2.99809 3.00154 3.00407 3.01056 3.02125 3.03096 3.03797 3.04302 3.05118 3.08550 3.13203 3.14703 3.15546 3.16565 3.17401 3.17911 3.19259 3.20228 3.21068 3.22198 3.48695 3.55887 3.56216 3.56501 3.58675 3.59400 3.60225 3.62058 3.62847 3.69189 3.70113 3.73055 3.76408 3.76708 3.77454 3.78523 3.79008 3.80094 3.82757 4.79838 4.81938 4.83222 4.84091 4.85753 4.88770 4.90643 4.93115 4.96242 5.17622 5.22543 5.24663 5.25236 5.26959 5.30331 5.34116 5.38018 5.48503 5.51754 5.52336 5.53565 5.53739 5.55229 5.56332 5.59789 5.61390 5.66432 49.71810 49.72595 49.74841 49.75863 49.77334 49.78078 49.79672 49.79903 49.82584 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.837779 0.517430 0.366051 0.441253 0.319344 0.383704 -0.659127 0.355088 -0.586675 0.470495 0.321281 0.472170 -0.703972 0.407211 -0.749972 0.330293 -0.663342 0.301325 -0.667076 0.390367 0.324568 -0.625919 0.307734 0.305507 -0.649799 0.319272 0.370218 0.440349 1.00000 2.3615 1.0429 0.8543 2.7192 -8.7549 -34.4749 -38.3806 1.0657 -4.4762 -1.9737 18.4486 -7.2714 -11.1772 1.0657 -4.4762 -1.9737 157.1564 22.7550 2.8164 -11.9484 18.4523 13.1930 -9.3834 -5.0436 14.9979 15.6478 -384.3590 -564.8653 -594.6853 130.9238 11.1984 -17.4207 -51.8717 -77.6338 67.4764 -305.5047 -218.2787 -144.8702 -58.3544 -2.2830 -58.9484 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-250 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF69 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6615183 RMSD=1.656e-09 Dipole=-0.4465114,-0.7491425,-0.6196222 Quadrupole=7.224526,-2.4111271,-4.8133989,9.6563591,4.744405,0.8484554 PG=C01 [X(H19O9)] 0 -1.3520565821 -1.0294843881 -0.3169659385 0 -2.0129439116 -1.6341677026 -0.7166261525 0 -0.8847806948 -0.584294208 -1.0535311272 0 1.1290905411 1.2942767488 1.573306371 0 0.1218779148 0.2583548763 -3.0974041631 0 -0.1321631103 -1.8095311248 0.7577694116 0 2.7074112577 0.015095522 -1.2303115268 0 2.7396093363 -0.0035572026 -0.2567178322 0 0.3883178679 1.9740919903 1.4968515639 0 -0.5168221103 1.5020665424 1.6542114927 0 3.468158239 -0.4756531716 -1.5559601262 0 0.3725693501 2.3769614276 0.5517142531 0 0.2432463747 0.3872012653 -2.1498606794 0 1.1820269461 0.1477459939 -1.9391666591 0 2.1763636401 0.0740655407 1.5439920332 0 2.8458789616 0.0510643826 2.2377982849 0 0.6280116048 -2.0173990586 1.3420403064 0 0.3169722651 -2.6220090629 2.0226937857 0 -1.752131866 0.6746912011 1.7253888994 0 -1.8155077104 0.0501536258 0.9642235452 0 -2.6208381808 1.0473457432 1.9061199719 0 -3.1811609106 -2.7364681214 -1.4370495127 0 -4.1134432155 -2.5640852832 -1.6067168151 0 -3.0395533748 -3.6713757175 -1.6204276016 0 0.1746519298 2.7970555683 -0.8754649508 0 0.5983888214 3.5601444832 -1.2810415728 0 0.1840063348 2.0485671419 -1.511870301 0 1.6519421847 -0.777342205 1.5899922846 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3521,-1.0295,-.317;-2.0129,-1.6342,-.7166;-.8848,-.5843,-1.0535;1.1291,1.2943,1.5733;.1219,.2584,-3.0974;-.1322,-1.8095,.7578;2.7074,.0151,-1.2303;2.7396,-.0036,-.2567;.3883,1.9741,1.4969;-.5168,1.5021,1.6542;3.4682,-.4757,-1.556;.3726,2.377,.5517;.2432,.3872,-2.1499;1.182,.1477,-1.9392;2.1764,.0741,1.544;2.8459,.0511,2.2378;.628,-2.0174,1.342;.317,-2.622,2.0227;-1.7521,.6747,1.7254;-1.8155,.0502,.9642;-2.6208,1.0473,1.9061;-3.1812,-2.7365,-1.437;-4.1134,-2.5641,-1.6067;-3.0396,-3.6714,-1.6204;.1747,2.7971,-.8755;.5984,3.5601,-1.281;.184,2.0486,-1.5119;1.6519,-.7773,1.59; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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 basicity/ CONF69 gas 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 606.9202637802 28 28 28 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) -0.0241938788 0.000000 0.980889 0.000000 0.979321 1.577495 0.000000 3.889613 4.867439 3.805914 0.000000 3.400272 3.715805 2.429164 4.889085 0.000000 1.803238 2.396233 2.312671 3.448113 4.382129 0.000000 4.290061 5.026499 3.646143 3.462322 3.198467 3.917258 0.000000 4.218754 5.045510 3.756111 2.761726 3.871772 3.540876 0.974305 0.000000 3.916671 4.866732 3.830218 1.008334 4.911408 3.890109 4.080843 3.537608 0.000000 3.315405 4.206568 3.438047 1.660949 4.953040 3.452282 4.574630 4.064837 1.032884 0.000000 5.007625 5.664726 4.383186 4.289079 3.756649 4.482732 0.962090 1.562590 4.980595 5.486041 0.000000 3.915714 4.836168 3.595383 1.669785 4.226985 4.221840 3.769020 3.453015 1.027539 1.664920 4.707693 0.000000 2.812738 3.351192 1.848834 3.933126 0.963935 3.663452 2.656340 3.157295 3.979671 4.036285 3.390766 3.357734 0.000000 3.230942 3.857157 2.364726 3.695240 1.574060 3.582107 1.687267 2.297736 3.971364 4.199124 2.400390 3.439347 0.991484 0.000000 4.138929 5.057544 4.068313 1.608277 5.079117 3.081457 2.825287 1.888340 2.609489 3.050342 3.403032 3.088951 4.180854 3.623055 0.000000 5.031607 5.931002 5.015411 2.221371 5.993958 3.810648 3.471059 2.497376 3.207280 3.708603 3.880369 3.790770 5.112557 4.497198 0.964441 0.000000 2.765673 3.370404 3.175074 3.357344 5.014369 0.981044 3.882259 3.327226 4.001677 3.714126 4.340717 4.472166 4.257173 3.970026 2.610058 3.162255 0.000000 3.285696 3.729372 3.880677 4.024771 5.877922 1.569037 4.821884 4.233341 4.626634 4.223623 5.229109 5.211197 5.144997 4.910825 3.309881 3.686049 0.962075 0.000000 2.689886 3.370800 3.171709 2.951010 5.190817 3.119607 5.390617 4.956259 2.514398 1.488491 6.272318 2.964724 4.368266 4.723974 3.978283 4.668316 3.613778 3.903564 0.000000 1.738347 2.387713 2.310868 3.254149 4.504845 2.516883 5.027326 4.716214 2.973563 2.066572 5.877493 3.220540 3.748278 4.174256 4.033825 4.832237 3.223090 3.578866 0.986629 0.000000 3.296231 3.799848 3.799431 3.772758 5.760230 3.959035 6.268412 5.875088 3.175119 2.167282 7.168082 3.544401 5.008967 5.482453 4.908315 5.566649 4.501763 4.701966 0.962385 1.590635 0.000000 2.741168 1.760343 3.170536 6.624758 4.757710 3.869474 6.503009 6.627028 6.598358 5.883857 7.024163 6.536921 4.689560 5.254353 6.744537 7.589470 4.769717 4.921368 4.866123 3.923822 5.080157 0.000000 3.412289 2.463555 3.827512 7.244561 5.303420 4.691560 7.301911 7.439296 7.105846 6.332687 7.864147 7.014063 5.290165 5.958738 7.513220 8.369676 5.610297 5.727526 5.212331 4.327180 5.254553 0.963148 0.000000 3.395033 2.453773 3.807163 7.227395 5.255368 4.192279 6.838850 6.979349 7.303358 6.622080 7.250318 7.276205 5.246820 5.701669 7.158748 7.961205 4.996287 5.063573 5.633848 4.693452 5.905776 0.963189 1.542569 0.000000 4.157544 4.944345 3.547905 3.027504 3.374137 4.897166 3.778900 3.847764 2.520081 2.924790 4.692641 1.500830 2.726937 3.027393 4.156356 4.936429 5.319947 6.147019 3.870577 3.858842 4.314332 6.495902 6.903935 7.261315 0.000000 5.079210 5.841105 4.407712 3.682812 3.798427 5.789980 4.125278 4.281826 3.205680 3.754343 4.959720 2.193151 3.308858 3.523950 4.756424 5.454089 6.163638 7.015190 4.784288 4.815407 5.180307 7.345520 7.733926 8.102141 0.962471 0.000000 3.641660 4.361369 2.878253 3.313677 2.392203 4.487332 3.252976 3.509662 3.016570 3.288449 4.142377 2.098042 1.780640 2.189006 4.148064 5.013541 4.987387 5.858763 4.014475 3.758025 4.533459 5.850343 6.305048 6.566648 0.982514 1.584254 0.000000 3.567082 4.414298 3.668848 2.136646 5.038398 2.222845 3.113854 2.278618 3.029160 3.146962 3.645089 3.558714 4.162582 3.678528 1.001014 1.591036 1.627162 2.317794 3.703303 3.619329 4.656831 6.029929 6.830159 6.379056 4.586631 5.307222 4.445464 0.000000 H19O9(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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7187,-.0233,-.0802;2.675,.1848,-.0154;1.234,.8263,-.0326;-1.9828,-1.1734,-.4045;.3535,3.0778,.2051;1.0749,-1.1312,1.1886;-1.8131,1.424,1.8786;-2.0191,.474,1.8117;-1.8356,-1.0192,-1.3901;-.8891,-1.3466,-1.6424;-2.014,1.7026,2.7773;-1.8884,-.0155,-1.6039;-.007,2.1915,.0883;-.6061,2.0148,.8583;-2.0013,-1.3116,1.1977;-2.6292,-1.9365,1.579;.5163,-1.6803,1.7793;.9943,-2.4956,1.9592;.5461,-1.6917,-1.8343;1.1365,-1.0855,-1.3271;.9311,-1.8628,-2.6996;4.3893,.5594,.1257;5.0174,.6827,-.5939;4.905,.555,.9392;-1.719,1.4462,-1.8991;-2.4359,2.0359,-2.1532;-1.1304,1.9111,-1.2644;-1.0817,-1.5778,1.4901; 0.7803795 0.5083176 0.5012796 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= 312 RedAO= T EigKep= 2.21D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.661518320153 -688.661518320 1 6.864514544435e+02 -2.829839920341e+03 8.478308776760e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT1251.100S Tue Aug 1 12:26:37 2023 -19.31211 -19.28069 -19.27189 -19.27160 -19.27039 -19.27026 -19.25748 -19.25708 -19.25550 -1.21954 -1.17017 -1.16749 -1.16339 -1.15866 -1.15341 -1.14600 -1.14067 -1.13477 -0.72292 -0.71707 -0.69828 -0.69334 -0.68930 -0.68216 -0.67984 -0.67436 -0.67058 -0.66828 -0.58746 -0.57349 -0.56515 -0.54572 -0.53898 -0.52560 -0.52487 -0.51817 -0.50572 -0.48198 -0.47441 -0.47022 -0.46662 -0.46174 -0.45831 -0.45231 -0.44992 -0.13015 -0.10250 -0.09358 -0.08455 -0.07295 -0.06527 -0.05573 -0.02344 -0.01957 -0.01515 -0.00940 -0.00180 0.00189 0.00383 0.01347 0.01897 0.02195 0.02600 0.03956 0.04400 0.04890 0.05281 0.06366 0.07043 0.07802 0.08727 0.08813 0.09153 0.09274 0.10498 0.10962 0.11430 0.11862 0.12421 0.13471 0.14291 0.14387 0.15348 0.15645 0.16180 0.16376 0.16490 0.17344 0.18206 0.19927 0.21093 0.22176 0.24144 0.24686 0.25666 0.27935 0.29698 0.30268 0.33065 0.35566 0.36886 0.38309 0.38357 0.38715 0.39472 0.39918 0.40799 0.42033 0.43179 0.43493 0.45648 0.46230 0.48263 0.48772 0.49888 0.50203 0.51257 0.52773 0.56750 0.76062 0.78442 0.79527 0.82170 0.83549 0.84518 0.85648 0.86299 0.86843 0.88105 0.89308 0.89600 0.91176 0.91488 0.91673 0.92432 0.92638 0.93500 0.94710 0.95349 0.95956 0.97052 0.98031 0.98473 0.99681 0.99793 1.02302 1.08838 1.09209 1.12090 1.12496 1.13645 1.14315 1.14645 1.16285 1.16941 1.17525 1.19496 1.20165 1.22612 1.23824 1.25148 1.26651 1.28149 1.29341 1.30285 1.30955 1.33858 1.34694 1.36329 1.36644 1.38177 1.40629 1.42818 1.42998 1.44063 1.45086 1.46389 1.47145 1.49013 1.50005 1.53704 1.54116 1.54641 1.56355 1.58868 1.60447 1.62208 1.65970 1.69876 1.73885 1.76156 1.76820 1.84624 1.88379 1.88821 1.90305 1.90786 1.91181 1.91795 1.95301 2.02083 2.10146 2.11703 2.13444 2.14719 2.16294 2.18499 2.20658 2.21573 2.22307 2.23912 2.25730 2.27291 2.33906 2.35332 2.35563 2.36753 2.42853 2.43627 2.44220 2.52593 2.52627 2.54623 2.56700 2.58670 2.62731 2.64205 2.65227 2.66016 2.69491 2.71273 2.93906 2.94149 2.96628 2.97382 2.98215 2.99484 2.99809 3.00154 3.00407 3.01056 3.02125 3.03096 3.03797 3.04302 3.05118 3.08550 3.13203 3.14703 3.15546 3.16565 3.17401 3.17911 3.19259 3.20228 3.21068 3.22198 3.48695 3.55887 3.56216 3.56501 3.58675 3.59400 3.60225 3.62058 3.62847 3.69189 3.70113 3.73055 3.76408 3.76708 3.77454 3.78523 3.79008 3.80094 3.82757 4.79838 4.81938 4.83222 4.84091 4.85753 4.88770 4.90643 4.93115 4.96242 5.17622 5.22543 5.24663 5.25236 5.26959 5.30331 5.34116 5.38018 5.48503 5.51754 5.52336 5.53565 5.53739 5.55229 5.56332 5.59789 5.61390 5.66432 49.71810 49.72595 49.74841 49.75863 49.77334 49.78078 49.79672 49.79903 49.82584 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.837779 0.517430 0.366051 0.441253 0.319344 0.383704 -0.659127 0.355088 -0.586675 0.470495 0.321281 0.472170 -0.703972 0.407211 -0.749972 0.330293 -0.663342 0.301325 -0.667076 0.390367 0.324568 -0.625919 0.307734 0.305507 -0.649799 0.319272 0.370218 0.440349 1.00000 2.3615 1.0429 0.8543 2.7192 -8.7549 -34.4749 -38.3806 1.0657 -4.4762 -1.9737 18.4486 -7.2714 -11.1772 1.0657 -4.4762 -1.9737 157.1564 22.7550 2.8164 -11.9484 18.4523 13.1930 -9.3834 -5.0436 14.9979 15.6478 -384.3590 -564.8653 -594.6853 130.9238 11.1984 -17.4207 -51.8717 -77.6338 67.4764 -305.5047 -218.2787 -144.8702 -58.3544 -2.2830 -58.9484 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-250 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF69 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6615183 RMSD=1.656e-09 Dipole=-0.4465114,-0.7491425,-0.6196222 Quadrupole=7.224526,-2.4111271,-4.8133989,9.6563591,4.744405,0.8484554 PG=C01 [X(H19O9)] 0 -1.3520565821 -1.0294843881 -0.3169659385 0 -2.0129439116 -1.6341677026 -0.7166261525 0 -0.8847806948 -0.584294208 -1.0535311272 0 1.1290905411 1.2942767488 1.573306371 0 0.1218779148 0.2583548763 -3.0974041631 0 -0.1321631103 -1.8095311248 0.7577694116 0 2.7074112577 0.015095522 -1.2303115268 0 2.7396093363 -0.0035572026 -0.2567178322 0 0.3883178679 1.9740919903 1.4968515639 0 -0.5168221103 1.5020665424 1.6542114927 0 3.468158239 -0.4756531716 -1.5559601262 0 0.3725693501 2.3769614276 0.5517142531 0 0.2432463747 0.3872012653 -2.1498606794 0 1.1820269461 0.1477459939 -1.9391666591 0 2.1763636401 0.0740655407 1.5439920332 0 2.8458789616 0.0510643826 2.2377982849 0 0.6280116048 -2.0173990586 1.3420403064 0 0.3169722651 -2.6220090629 2.0226937857 0 -1.752131866 0.6746912011 1.7253888994 0 -1.8155077104 0.0501536258 0.9642235452 0 -2.6208381808 1.0473457432 1.9061199719 0 -3.1811609106 -2.7364681214 -1.4370495127 0 -4.1134432155 -2.5640852832 -1.6067168151 0 -3.0395533748 -3.6713757175 -1.6204276016 0 0.1746519298 2.7970555683 -0.8754649508 0 0.5983888214 3.5601444832 -1.2810415728 0 0.1840063348 2.0485671419 -1.511870301 0 1.6519421847 -0.777342205 1.5899922846 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3521,-1.0295,-.317;-2.0129,-1.6342,-.7166;-.8848,-.5843,-1.0535;1.1291,1.2943,1.5733;.1219,.2584,-3.0974;-.1322,-1.8095,.7578;2.7074,.0151,-1.2303;2.7396,-.0036,-.2567;.3883,1.9741,1.4969;-.5168,1.5021,1.6542;3.4682,-.4757,-1.556;.3726,2.377,.5517;.2432,.3872,-2.1499;1.182,.1477,-1.9392;2.1764,.0741,1.544;2.8459,.0511,2.2378;.628,-2.0174,1.342;.317,-2.622,2.0227;-1.7521,.6747,1.7254;-1.8155,.0502,.9642;-2.6208,1.0473,1.9061;-3.1812,-2.7365,-1.437;-4.1134,-2.5641,-1.6067;-3.0396,-3.6714,-1.6204;.1747,2.7971,-.8755;.5984,3.5601,-1.281;.184,2.0486,-1.5119;1.6519,-.7773,1.59; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF69 gas 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 606.9202637802 28 28 28 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) -0.0241938788 0.000000 0.980889 0.000000 0.979321 1.577495 0.000000 3.889613 4.867439 3.805914 0.000000 3.400272 3.715805 2.429164 4.889085 0.000000 1.803238 2.396233 2.312671 3.448113 4.382129 0.000000 4.290061 5.026499 3.646143 3.462322 3.198467 3.917258 0.000000 4.218754 5.045510 3.756111 2.761726 3.871772 3.540876 0.974305 0.000000 3.916671 4.866732 3.830218 1.008334 4.911408 3.890109 4.080843 3.537608 0.000000 3.315405 4.206568 3.438047 1.660949 4.953040 3.452282 4.574630 4.064837 1.032884 0.000000 5.007625 5.664726 4.383186 4.289079 3.756649 4.482732 0.962090 1.562590 4.980595 5.486041 0.000000 3.915714 4.836168 3.595383 1.669785 4.226985 4.221840 3.769020 3.453015 1.027539 1.664920 4.707693 0.000000 2.812738 3.351192 1.848834 3.933126 0.963935 3.663452 2.656340 3.157295 3.979671 4.036285 3.390766 3.357734 0.000000 3.230942 3.857157 2.364726 3.695240 1.574060 3.582107 1.687267 2.297736 3.971364 4.199124 2.400390 3.439347 0.991484 0.000000 4.138929 5.057544 4.068313 1.608277 5.079117 3.081457 2.825287 1.888340 2.609489 3.050342 3.403032 3.088951 4.180854 3.623055 0.000000 5.031607 5.931002 5.015411 2.221371 5.993958 3.810648 3.471059 2.497376 3.207280 3.708603 3.880369 3.790770 5.112557 4.497198 0.964441 0.000000 2.765673 3.370404 3.175074 3.357344 5.014369 0.981044 3.882259 3.327226 4.001677 3.714126 4.340717 4.472166 4.257173 3.970026 2.610058 3.162255 0.000000 3.285696 3.729372 3.880677 4.024771 5.877922 1.569037 4.821884 4.233341 4.626634 4.223623 5.229109 5.211197 5.144997 4.910825 3.309881 3.686049 0.962075 0.000000 2.689886 3.370800 3.171709 2.951010 5.190817 3.119607 5.390617 4.956259 2.514398 1.488491 6.272318 2.964724 4.368266 4.723974 3.978283 4.668316 3.613778 3.903564 0.000000 1.738347 2.387713 2.310868 3.254149 4.504845 2.516883 5.027326 4.716214 2.973563 2.066572 5.877493 3.220540 3.748278 4.174256 4.033825 4.832237 3.223090 3.578866 0.986629 0.000000 3.296231 3.799848 3.799431 3.772758 5.760230 3.959035 6.268412 5.875088 3.175119 2.167282 7.168082 3.544401 5.008967 5.482453 4.908315 5.566649 4.501763 4.701966 0.962385 1.590635 0.000000 2.741168 1.760343 3.170536 6.624758 4.757710 3.869474 6.503009 6.627028 6.598358 5.883857 7.024163 6.536921 4.689560 5.254353 6.744537 7.589470 4.769717 4.921368 4.866123 3.923822 5.080157 0.000000 3.412289 2.463555 3.827512 7.244561 5.303420 4.691560 7.301911 7.439296 7.105846 6.332687 7.864147 7.014063 5.290165 5.958738 7.513220 8.369676 5.610297 5.727526 5.212331 4.327180 5.254553 0.963148 0.000000 3.395033 2.453773 3.807163 7.227395 5.255368 4.192279 6.838850 6.979349 7.303358 6.622080 7.250318 7.276205 5.246820 5.701669 7.158748 7.961205 4.996287 5.063573 5.633848 4.693452 5.905776 0.963189 1.542569 0.000000 4.157544 4.944345 3.547905 3.027504 3.374137 4.897166 3.778900 3.847764 2.520081 2.924790 4.692641 1.500830 2.726937 3.027393 4.156356 4.936429 5.319947 6.147019 3.870577 3.858842 4.314332 6.495902 6.903935 7.261315 0.000000 5.079210 5.841105 4.407712 3.682812 3.798427 5.789980 4.125278 4.281826 3.205680 3.754343 4.959720 2.193151 3.308858 3.523950 4.756424 5.454089 6.163638 7.015190 4.784288 4.815407 5.180307 7.345520 7.733926 8.102141 0.962471 0.000000 3.641660 4.361369 2.878253 3.313677 2.392203 4.487332 3.252976 3.509662 3.016570 3.288449 4.142377 2.098042 1.780640 2.189006 4.148064 5.013541 4.987387 5.858763 4.014475 3.758025 4.533459 5.850343 6.305048 6.566648 0.982514 1.584254 0.000000 3.567082 4.414298 3.668848 2.136646 5.038398 2.222845 3.113854 2.278618 3.029160 3.146962 3.645089 3.558714 4.162582 3.678528 1.001014 1.591036 1.627162 2.317794 3.703303 3.619329 4.656831 6.029929 6.830159 6.379056 4.586631 5.307222 4.445464 0.000000 H19O9(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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7187,-.0233,-.0802;2.675,.1848,-.0154;1.234,.8263,-.0326;-1.9828,-1.1734,-.4045;.3535,3.0778,.2051;1.0749,-1.1312,1.1886;-1.8131,1.424,1.8786;-2.0191,.474,1.8117;-1.8356,-1.0192,-1.3901;-.8891,-1.3466,-1.6424;-2.014,1.7026,2.7773;-1.8884,-.0155,-1.6039;-.007,2.1915,.0883;-.6061,2.0148,.8583;-2.0013,-1.3116,1.1977;-2.6292,-1.9365,1.579;.5163,-1.6803,1.7793;.9943,-2.4956,1.9592;.5461,-1.6917,-1.8343;1.1365,-1.0855,-1.3271;.9311,-1.8628,-2.6996;4.3893,.5594,.1257;5.0174,.6827,-.5939;4.905,.555,.9392;-1.719,1.4462,-1.8991;-2.4359,2.0359,-2.1532;-1.1304,1.9111,-1.2644;-1.0817,-1.5778,1.4901; 0.7803795 0.5083176 0.5012796 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= 522 RedAO= T EigKep= 1.30D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 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= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.669538964104 -688.688067510329 -0.018528546225 -688.688149341334 -0.000081831005 -688.688188293453 -0.000038952119 -688.688199738724 -0.000011445271 -688.688199878602 -0.000000139877 -688.688199941928 -0.000000063326 -688.688199942967 -0.000000001040 -688.688199943069 -0.000000000101 -688.688199943 9 6.863839420876e+02 -2.829860063403e+03 8.478918514711e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 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. PT1261S Tue Aug 1 12:29:15 2023 -19.31234 -19.28007 -19.27190 -19.27133 -19.27042 -19.26945 -19.25735 -19.25683 -19.25543 -1.21882 -1.16897 -1.16647 -1.16234 -1.15707 -1.15249 -1.14492 -1.13947 -1.13377 -0.72211 -0.71633 -0.69699 -0.69222 -0.68833 -0.68111 -0.67780 -0.67348 -0.66944 -0.66715 -0.58757 -0.57326 -0.56504 -0.54552 -0.53929 -0.52626 -0.52521 -0.51824 -0.50582 -0.48185 -0.47463 -0.47104 -0.46741 -0.46196 -0.45864 -0.45304 -0.45058 -0.13107 -0.10291 -0.09478 -0.08569 -0.07385 -0.06656 -0.05659 -0.02454 -0.02026 -0.01617 -0.00997 -0.00221 0.00029 0.00256 0.01242 0.01807 0.02117 0.02457 0.03759 0.04245 0.04671 0.05061 0.06166 0.06912 0.07447 0.08351 0.08623 0.08775 0.08993 0.10062 0.10511 0.11147 0.11549 0.12048 0.13023 0.13984 0.14065 0.15035 0.15056 0.15552 0.15866 0.16106 0.17097 0.17825 0.19254 0.20264 0.21158 0.22882 0.23939 0.24017 0.27053 0.28544 0.28714 0.31982 0.33070 0.35012 0.35233 0.35927 0.36091 0.36415 0.37444 0.38127 0.38532 0.39691 0.40386 0.40764 0.41382 0.42552 0.44427 0.44750 0.45683 0.46396 0.47195 0.47992 0.48708 0.49637 0.49876 0.51096 0.51333 0.52378 0.53376 0.54787 0.57411 0.57950 0.59045 0.60258 0.61045 0.61917 0.64175 0.64540 0.65975 0.66385 0.68222 0.68736 0.69436 0.70362 0.71668 0.72471 0.73775 0.73978 0.74678 0.75687 0.75909 0.77128 0.77575 0.78592 0.78769 0.79500 0.79927 0.80387 0.81196 0.81477 0.82772 0.83417 0.84092 0.84668 0.85914 0.87056 0.87258 0.89453 0.89824 0.90172 0.90886 0.91549 0.92161 0.93187 0.93611 0.94744 0.95274 0.96612 0.97373 0.98062 0.98696 0.99365 1.00475 1.01300 1.01925 1.03191 1.03518 1.04768 1.05634 1.06902 1.07442 1.08189 1.08609 1.09253 1.10087 1.11515 1.12343 1.13594 1.14019 1.15145 1.15713 1.17525 1.18456 1.19053 1.19536 1.20964 1.21446 1.22879 1.23799 1.24461 1.25820 1.27891 1.29394 1.29955 1.31761 1.32857 1.33105 1.35738 1.37263 1.38467 1.39341 1.39754 1.40577 1.41314 1.42332 1.42714 1.43561 1.45428 1.47127 1.48159 1.50760 1.51189 1.52339 1.53885 1.56913 1.57284 1.59073 1.61979 1.62254 1.63607 1.65746 1.66547 1.69569 1.73105 1.75646 1.77636 1.79392 1.88828 1.89692 1.97983 1.98579 2.03169 2.05303 2.06382 2.08228 2.09340 2.12585 2.14788 2.17216 2.19200 2.55528 2.58617 2.59004 2.60016 2.61766 2.63234 2.64049 2.65030 2.65745 2.68327 2.70430 2.71215 2.73371 2.75927 2.76950 2.82581 2.85178 2.87558 2.91474 2.93405 2.96149 2.98235 2.99098 3.01723 3.02632 3.04629 3.06171 3.07960 3.09890 3.10838 3.11451 3.13743 3.14620 3.15689 3.16467 3.17125 3.18201 3.18902 3.19726 3.20439 3.21445 3.22723 3.24631 3.26385 3.27413 3.28683 3.29352 3.31119 3.31474 3.32187 3.32495 3.33791 3.34701 3.36591 3.37912 3.38139 3.39012 3.40129 3.40798 3.41943 3.42850 3.44598 3.44981 3.47965 3.56400 3.63706 3.65012 3.66757 3.69709 3.70871 3.74057 3.74531 3.79041 3.84276 3.85342 3.85531 3.87289 3.87317 3.87755 3.89501 3.90214 3.94984 3.95405 3.98185 3.99764 4.00603 4.01204 4.03431 4.04874 4.05685 4.07269 4.10151 4.11749 4.16014 4.21149 4.22306 4.23879 4.24371 4.25160 4.27774 4.29166 4.33038 4.44497 4.48292 4.50674 4.50737 4.51322 4.52706 4.53838 4.55768 4.61521 4.65667 4.70037 4.71035 4.71927 4.73202 4.73950 4.74083 4.76664 4.77737 4.78153 4.85878 4.90850 4.94189 4.96535 4.97665 4.98799 4.99701 5.03282 5.03641 5.04340 5.05188 5.06831 5.07790 5.08853 5.09212 5.10201 5.10729 5.10933 5.12828 5.12988 5.14142 5.14913 5.15634 5.17152 5.17960 5.18845 5.21776 5.23868 5.25398 5.26706 5.27406 5.28791 5.29629 5.31577 5.32241 5.32748 5.33004 5.33483 5.34697 5.36198 5.37766 5.38584 5.39451 5.40209 5.42543 5.43098 5.43500 5.45009 5.45047 5.45606 5.45945 5.46408 5.47999 5.48457 5.52755 5.53991 5.54251 5.59368 5.61107 5.61714 5.63939 5.65401 5.66380 5.66923 5.67215 5.68042 5.68998 5.71685 5.73457 5.75104 5.77893 6.56672 6.61642 6.77426 6.80758 6.82264 6.84385 6.85077 6.86542 6.86735 6.87256 6.87381 6.88745 6.89485 6.91203 6.91543 6.93848 6.96243 6.96656 7.02203 14.19444 14.20912 14.22383 14.22861 14.23511 14.24148 14.24613 14.25778 14.25893 14.26309 14.26477 14.26899 14.27603 14.27925 14.28562 14.29293 14.30254 14.32011 14.33306 14.33673 14.34198 14.35180 14.36190 14.37608 14.37944 14.38444 14.39325 14.53488 14.53520 14.53806 14.54828 14.55338 14.56026 14.56443 14.57506 14.71721 14.73897 14.87187 14.90062 14.90521 14.91359 14.92837 14.94717 14.95746 14.96087 49.83210 49.84407 49.87012 49.88208 49.89245 49.89687 49.92415 49.92660 49.96909 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.832609 0.481829 0.383759 0.509644 0.274769 0.408859 -0.605112 0.357389 -0.716204 0.544023 0.254392 0.537009 -0.708827 0.452865 -0.767011 0.284780 -0.639875 0.244046 -0.654355 0.420955 0.258675 -0.507708 0.251444 0.249421 -0.625382 0.254992 0.394100 0.494130 1.00000 2.1515 0.9600 0.7230 2.4644 -9.4248 -34.3499 -38.0291 1.1338 -4.1483 -1.8577 17.8431 -7.0820 -10.7612 1.1338 -4.1483 -1.8577 150.3877 21.7123 1.9473 -12.1110 17.7614 12.2736 -9.7892 -5.3385 14.2812 15.0492 -415.9785 -564.4203 -591.0778 128.2400 11.3584 -17.0498 -49.1109 -73.2418 65.4772 -305.1228 -218.4886 -144.0649 -56.9054 -2.4540 -58.0384 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-250 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF69 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6881999 RMSD=6.614e-09 Dipole=-0.4206566,-0.6653849,-0.5660361 Quadrupole=6.8650154,-2.2183027,-4.6467127,9.328754,4.6127633,0.9304612 PG=C01 [X(H19O9)] 0 -1.3520565821 -1.0294843881 -0.3169659385 0 -2.0129439116 -1.6341677026 -0.7166261525 0 -0.8847806948 -0.584294208 -1.0535311272 0 1.1290905411 1.2942767488 1.573306371 0 0.1218779148 0.2583548763 -3.0974041631 0 -0.1321631103 -1.8095311248 0.7577694116 0 2.7074112577 0.015095522 -1.2303115268 0 2.7396093363 -0.0035572026 -0.2567178322 0 0.3883178679 1.9740919903 1.4968515639 0 -0.5168221103 1.5020665424 1.6542114927 0 3.468158239 -0.4756531716 -1.5559601262 0 0.3725693501 2.3769614276 0.5517142531 0 0.2432463747 0.3872012653 -2.1498606794 0 1.1820269461 0.1477459939 -1.9391666591 0 2.1763636401 0.0740655407 1.5439920332 0 2.8458789616 0.0510643826 2.2377982849 0 0.6280116048 -2.0173990586 1.3420403064 0 0.3169722651 -2.6220090629 2.0226937857 0 -1.752131866 0.6746912011 1.7253888994 0 -1.8155077104 0.0501536258 0.9642235452 0 -2.6208381808 1.0473457432 1.9061199719 0 -3.1811609106 -2.7364681214 -1.4370495127 0 -4.1134432155 -2.5640852832 -1.6067168151 0 -3.0395533748 -3.6713757175 -1.6204276016 0 0.1746519298 2.7970555683 -0.8754649508 0 0.5983888214 3.5601444832 -1.2810415728 0 0.1840063348 2.0485671419 -1.511870301 0 1.6519421847 -0.777342205 1.5899922846