Gaussian 16 GINC-CIBELES2-176 LAMSABHI Optimization basicity/ CONF159 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:-2.8835,-.584,-.8057;-2.8075,-.0714,.011;-3.7201,-.3407,-1.2101;2.2363,2.4469,.4582;-.3343,-2.6597,.2327;-2.534,-2.2915,-.0211;-2.0765,-.2482,1.997;-2.1534,-1.2127,1.995;1.3525,2.0955,.155;1.0716,1.2558,.7076;-2.4819,.06,2.8114;1.3595,1.8608,-.8759;.5193,-2.273,-.0454;1.1687,-2.9804,-.0439;3.6549,3.0607,.9096;3.7309,3.9995,1.0962;-2.077,-2.826,.6518;-2.5257,-3.6738,.6974;.6694,.0783,1.4325;-.2546,.0904,1.7399;.7716,-.7638,.9478;-.2798,-.6239,-2.2556;.093,-1.307,-1.6778;-1.1838,-.4921,-1.9409;1.3256,1.4081,-2.2018;1.1606,2.0398,-2.9053;.6913,.6418,-2.3094;4.2365,2.6078,1.5246; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228782/Gau-4853.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228782/" 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/ CONF159 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 1 1 1 1 4 4 5 5 6 7 7 7 9 9 10 12 13 13 13 15 15 17 19 19 22 22 22 25 25 2 3 6 24 9 15 13 17 17 8 11 20 10 12 19 25 14 21 23 16 28 18 20 21 23 24 27 26 27 0.9672 0.9605 1.9114 2.046 0.9983 1.6102 0.9776 1.8 0.9732 0.9676 0.9606 1.8708 1.0437 1.0573 1.4401 1.4015 0.9602 1.8242 1.9442 0.9602 0.96 0.9603 0.9738 0.977 0.9693 0.9662 1.5961 0.9598 1.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 6 13 1 8 8 11 4 4 10 5 5 5 14 14 21 4 4 16 5 5 6 10 10 20 7 23 23 24 13 1 12 12 26 1 1 1 1 1 1 5 6 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 20 22 22 22 23 24 25 25 25 3 6 24 6 24 24 17 17 11 20 20 10 12 12 14 21 23 21 23 23 16 28 28 6 18 18 20 21 21 19 24 27 27 22 22 26 27 27 106.8404 96.4509 112.3038 123.9385 118.5948 96.6604 161.4789 149.3429 106.7383 104.9258 117.9988 111.1402 111.6191 109.848 107.3837 107.0432 104.1175 121.0029 121.0406 94.3801 119.7955 122.245 106.789 104.0586 123.0197 107.3575 114.4419 115.201 105.459 164.8219 105.1778 110.1802 118.1656 159.24 162.1407 119.0151 111.3789 108.4317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 9 9 9 13 22 9 9 9 13 22 4 10 12 21 27 4 10 12 21 27 15 19 25 19 25 15 19 25 19 25 14 3 1 1 10 14 3 1 1 10 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 181.7549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.6632 175.5171 165.8482 171.9543 178.5001 178.7732 184.4404 177.478 177.5615 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 2 3 24 2 3 6 8 10 10 12 12 17 17 17 13 13 1 1 8 11 4 4 12 12 4 4 10 10 5 5 14 14 23 23 5 14 21 10 21 24 27 23 27 23 23 24 24 1 1 1 1 1 1 7 9 9 9 9 5 5 5 5 5 6 6 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 19 19 22 22 22 22 22 22 22 22 6 6 6 24 24 24 11 15 15 15 15 13 13 13 17 17 17 17 20 20 19 19 19 19 25 25 25 25 19 19 19 19 19 19 23 23 23 20 20 23 23 24 24 25 25 25 25 17 17 17 22 22 22 20 16 28 16 28 14 21 23 6 18 5 18 19 19 20 21 20 21 26 27 26 27 10 20 10 20 10 20 22 22 22 7 7 13 13 1 1 12 26 12 26 -32.7101 -148.0198 80.7265 72.0597 -162.473 -27.7376 117.679 -130.0082 9.3558 106.4675 -114.1685 -178.4628 50.1993 -48.9767 40.5413 162.515 -64.8738 163.3036 42.6335 161.2728 133.875 -104.1493 -102.2751 19.7006 -85.212 147.8188 152.2975 25.3283 -134.1903 -12.4015 102.4675 -135.7437 -29.1314 92.6574 70.3528 -168.9217 -38.4535 112.1434 -15.5157 -44.1806 84.1919 9.3069 -114.1081 -61.7103 165.4168 56.8063 -76.0666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 591.4443384578 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= 3.36D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 30 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00082 0.00138 0.00220 0.00511 0.00585 0.00665 0.00816 0.00897 0.00948 0.01163 0.01380 0.01565 0.01622 0.01865 0.02228 0.02341 0.02560 0.02881 0.03033 0.03293 0.03626 0.03756 0.03877 0.04306 0.04476 0.04681 0.05242 0.05474 0.05705 0.06207 0.06315 0.07373 0.07513 0.07875 0.08219 0.08837 0.09300 0.09919 0.10455 0.10668 0.11023 0.11846 0.11986 0.12372 0.12720 0.13267 0.13627 0.13780 0.14178 0.14942 0.15832 0.16010 0.16477 0.16974 0.18084 0.19945 0.30919 0.38002 0.39334 0.46564 0.47770 0.49672 0.50895 0.51980 0.52213 0.53454 0.53814 0.54005 0.54445 0.55379 0.55390 0.55423 0.55453 0.55511 0.55561 0.58957 1.82154 -3.71017567e-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 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 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 1.84125 1.82158 3.60402 3.64681 1.88078 3.09010 1.84943 3.48925 1.84715 1.84269 1.82189 3.53398 1.96735 1.96544 2.75872 2.75636 1.82087 3.47992 3.66589 1.82044 1.81991 1.82150 1.84438 1.84820 1.83633 1.83622 3.10803 1.81742 1.88267 1.87382 1.66859 1.95571 2.20575 2.04372 1.68125 2.75032 2.51860 1.87040 1.85607 2.05295 1.96449 1.95974 1.91359 1.87372 1.89314 1.82150 2.15539 2.14149 1.53729 2.17425 2.23433 1.87244 1.85954 2.12114 1.87546 2.05867 2.06128 1.83989 2.86574 1.83684 2.00227 2.11063 2.77336 2.90471 2.18690 1.95156 1.90750 3.19612 3.09782 3.02998 2.87994 2.94883 3.15226 3.12314 3.25329 3.09264 3.08881 -0.56992 -2.60156 1.40202 1.14920 -2.95798 -0.57309 2.08759 -1.93432 1.29916 2.15445 -0.89526 -3.09556 0.82167 -0.79823 0.77914 2.93158 -1.20705 2.77743 0.61710 2.71222 2.41915 -1.63715 -1.67007 0.55681 -1.44769 2.46848 2.67627 0.30926 -2.44441 -0.21174 1.62340 -2.42710 -0.63373 1.59895 1.15747 -2.99593 -0.73759 2.13571 -0.20981 -0.74529 1.61779 0.26166 -2.04148 -1.05933 2.72339 1.10670 -1.39377 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00006 0.00016 0.00001 0.00002 0.00001 -0.00029 -0.00000 -0.00001 -0.00000 -0.00032 -0.00004 -0.00000 0.00018 0.00002 -0.00000 -0.00034 0.00006 0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00007 -0.00000 0.00001 -0.00002 -0.00013 -0.00001 0.00011 0.00008 -0.00007 0.00016 0.00007 0.00001 0.00012 0.00010 -0.00021 -0.00010 -0.00005 -0.00000 -0.00001 -0.00003 -0.00013 0.00004 0.00015 -0.00006 0.00007 -0.00007 0.00000 0.00012 -0.00002 -0.00021 0.00008 -0.00004 0.00009 0.00002 -0.00017 0.00008 -0.00023 0.00007 0.00011 -0.00011 -0.00003 -0.00005 0.00004 0.00001 0.00001 0.00014 0.00022 -0.00005 0.00002 -0.00007 -0.00006 -0.00001 0.00007 -0.00006 -0.00019 -0.00016 -0.00002 0.00023 -0.00155 -0.00059 -0.00124 -0.00028 -0.00013 0.00005 -0.00010 -0.00016 -0.00009 0.00018 0.00005 0.00027 0.00044 -0.00011 -0.00030 -0.00045 -0.00064 0.00017 0.00021 0.00055 0.00059 0.00035 0.00008 0.00051 0.00024 0.00036 0.00009 0.00011 0.00011 0.00008 -0.00024 -0.00013 -0.00006 -0.00008 0.00007 0.00023 -0.00055 -0.00063 -0.00058 -0.00067 0.00001 0.00001 0.00008 0.00008 0.00000 -0.00004 0.00001 -0.00008 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00008 0.00000 0.00001 -0.00010 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00006 0.00004 0.00002 -0.00003 0.00004 0.00001 -0.00002 0.00000 0.00006 0.00004 0.00002 -0.00000 0.00001 -0.00003 0.00003 -0.00006 0.00002 0.00004 -0.00000 0.00006 -0.00004 -0.00001 0.00004 0.00000 0.00010 0.00006 -0.00001 -0.00005 -0.00003 0.00001 -0.00001 -0.00010 0.00007 0.00002 -0.00003 -0.00001 0.00008 -0.00004 0.00002 0.00002 0.00004 -0.00018 0.00003 -0.00001 0.00007 0.00010 0.00004 0.00001 -0.00002 -0.00010 -0.00013 -0.00009 0.00003 0.00003 -0.00006 -0.00001 -0.00010 -0.00008 0.00001 -0.00003 -0.00009 -0.00006 0.00009 0.00004 0.00006 0.00009 -0.00017 -0.00002 -0.00010 0.00004 -0.00009 -0.00004 -0.00015 -0.00010 -0.00005 0.00013 0.00000 0.00018 -0.00002 0.00016 0.00004 0.00010 0.00006 -0.00001 -0.00018 0.00000 -0.00004 0.00009 0.00012 -0.00000 0.00007 -0.00004 0.00002 0.00000 0.00000 0.00013 0.00023 0.00001 -0.00001 0.00002 -0.00037 -0.00001 -0.00001 0.00000 -0.00031 -0.00001 0.00001 0.00010 0.00002 0.00000 -0.00044 0.00009 0.00002 0.00001 0.00000 0.00001 0.00003 0.00000 -0.00000 -0.00005 0.00000 0.00002 -0.00001 -0.00012 -0.00007 0.00015 0.00010 -0.00010 0.00020 0.00008 -0.00000 0.00012 0.00016 -0.00017 -0.00008 -0.00006 0.00001 -0.00004 -0.00000 -0.00019 0.00006 0.00019 -0.00007 0.00013 -0.00011 -0.00000 0.00015 -0.00002 -0.00010 0.00014 -0.00005 0.00004 -0.00001 -0.00017 0.00007 -0.00033 0.00014 0.00013 -0.00014 -0.00004 0.00003 0.00000 0.00003 0.00003 0.00018 0.00004 -0.00003 0.00000 -0.00000 0.00004 0.00003 0.00008 -0.00007 -0.00029 -0.00028 -0.00011 0.00026 -0.00151 -0.00065 -0.00125 -0.00039 -0.00021 0.00006 -0.00013 -0.00024 -0.00015 0.00027 0.00010 0.00034 0.00053 -0.00028 -0.00032 -0.00056 -0.00060 0.00008 0.00018 0.00039 0.00049 0.00030 0.00021 0.00051 0.00042 0.00035 0.00026 0.00015 0.00020 0.00014 -0.00025 -0.00031 -0.00005 -0.00011 0.00016 0.00035 -0.00055 -0.00057 -0.00063 -0.00064 1.84125 1.82158 3.60416 3.64705 1.88079 3.09008 1.84945 3.48888 1.84715 1.84269 1.82189 3.53367 1.96734 1.96545 2.75882 2.75638 1.82087 3.47947 3.66597 1.82046 1.81993 1.82150 1.84439 1.84822 1.83634 1.83622 3.10797 1.81742 1.88269 1.87380 1.66847 1.95564 2.20590 2.04382 1.68115 2.75052 2.51868 1.87039 1.85619 2.05311 1.96432 1.95966 1.91353 1.87373 1.89311 1.82150 2.15520 2.14155 1.53748 2.17418 2.23446 1.87233 1.85954 2.12130 1.87544 2.05856 2.06142 1.83984 2.86579 1.83683 2.00210 2.11070 2.77303 2.90485 2.18703 1.95142 1.90746 3.19615 3.09782 3.03000 2.87997 2.94900 3.15230 3.12311 3.25330 3.09264 3.08885 -0.56989 -2.60148 1.40195 1.14891 -2.95826 -0.57320 2.08785 -1.93583 1.29851 2.15320 -0.89565 -3.09577 0.82173 -0.79836 0.77890 2.93143 -1.20677 2.77753 0.61744 2.71275 2.41888 -1.63747 -1.67063 0.55621 -1.44761 2.46866 2.67666 0.30974 -2.44412 -0.21153 1.62392 -2.42668 -0.63339 1.59920 1.15763 -2.99572 -0.73745 2.13546 -0.21012 -0.74534 1.61768 0.26181 -2.04113 -1.05987 2.72283 1.10607 -1.39441 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.001503 0.000406 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.609047e-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 1 1 1 1 4 4 5 5 6 7 7 7 9 9 10 12 13 13 13 15 15 17 19 19 22 22 22 25 25 2 3 6 24 9 15 13 17 17 8 11 20 10 12 19 25 14 21 23 16 28 18 20 21 23 24 27 26 27 0.9743 0.9639 1.9072 1.9298 0.9953 1.6352 0.9787 1.8464 0.9775 0.9751 0.9641 1.8701 1.0411 1.0401 1.4599 1.4586 0.9636 1.8415 1.9399 0.9633 0.9631 0.9639 0.976 0.978 0.9717 0.9717 1.6447 0.9617 0.9963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 6 13 1 8 8 11 4 4 10 5 5 5 14 14 21 4 4 16 5 5 6 10 10 20 7 23 23 24 13 1 12 12 26 1 1 1 1 1 1 5 6 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 20 22 22 22 23 24 25 25 25 3 6 24 6 24 24 17 17 11 20 20 10 12 12 14 21 23 21 23 23 16 28 28 6 18 18 20 21 21 19 24 27 27 22 22 26 27 27 107.3617 95.6031 112.0539 126.3804 117.0964 96.3284 157.5818 144.3053 107.1658 106.3447 117.6254 112.5572 112.2848 109.6406 107.3563 108.4691 104.3642 123.4949 122.6982 88.0803 124.5753 128.0177 107.2828 106.5438 121.5325 107.456 117.953 118.1028 105.4178 164.195 105.2434 114.7217 120.9304 158.902 166.4278 125.2999 111.816 109.2914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 9 9 9 13 22 9 9 9 13 4 10 12 21 27 4 10 12 21 15 19 25 19 25 15 19 25 19 14 3 1 1 10 14 3 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 183.1244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.4921 173.605 165.0084 168.9553 180.6115 178.9428 186.4 177.1953 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 2 3 24 2 3 6 8 10 10 12 12 17 17 17 13 13 1 1 8 11 4 4 12 12 4 4 10 10 5 5 14 14 23 23 5 14 21 10 21 24 27 23 27 23 23 24 1 1 1 1 1 1 7 9 9 9 9 5 5 5 5 5 6 6 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 19 19 22 22 22 22 22 22 22 6 6 6 24 24 24 11 15 15 15 15 13 13 13 17 17 17 17 20 20 19 19 19 19 25 25 25 25 19 19 19 19 19 19 23 23 23 20 20 23 23 24 24 25 25 25 17 17 17 22 22 22 20 16 28 16 28 14 21 23 6 18 5 18 19 19 20 21 20 21 26 27 26 27 10 20 10 20 10 20 22 22 22 7 7 13 13 1 1 12 26 12 -32.6542 -149.0583 80.3298 65.8444 -169.4797 -32.8358 119.6102 -110.8283 74.4365 123.4407 -51.2945 -177.3627 47.078 -45.7349 44.6415 167.9674 -69.1586 159.1351 35.3574 155.3988 138.6074 -93.8015 -95.688 31.9031 -82.9467 141.4336 153.3389 17.7192 -140.0546 -12.1316 93.0142 -139.0628 -36.3101 91.6129 66.3184 -171.6541 -42.2608 122.3673 -12.0215 -42.7018 92.6926 14.9918 -116.9682 -60.6949 156.039 63.409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0237289519 0 0 0 0 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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3.438634 2.841859 0.000000 2.846429 2.258313 3.599722 6.045011 2.868538 2.231769 0.975111 0.000000 5.232042 4.857885 5.873612 0.995264 5.197452 6.034694 4.668922 5.284637 0.000000 4.681325 4.256120 5.428089 1.693913 4.311477 5.242641 3.820359 4.365254 1.041079 0.000000 3.568803 2.673623 4.124666 5.928962 4.287658 3.606111 0.964100 1.560529 5.200812 4.386157 0.000000 4.996377 4.804958 5.581360 1.690373 5.141657 5.917284 5.009929 5.556558 1.040066 1.701022 5.661972 0.000000 3.912444 4.029050 4.841076 5.122174 0.978674 3.114057 3.844160 3.473566 4.579243 3.751136 4.716964 4.481539 0.000000 4.811737 4.971086 5.721638 5.606525 1.564891 3.838885 4.703091 4.257067 5.193790 4.399002 5.531135 5.091169 0.963562 0.000000 7.807635 7.409736 8.490321 1.635209 7.088395 8.382404 6.876434 7.437715 2.629527 3.195748 7.269104 3.179829 6.315945 6.627012 0.000000 8.454063 7.987396 9.099186 2.321595 7.901723 9.099251 7.381451 8.009167 3.261148 3.863277 7.674106 3.887006 7.170829 7.510554 0.963336 0.000000 2.760563 2.855296 3.521045 6.906830 1.846432 0.977472 2.798408 1.965116 6.138944 5.245475 3.505176 6.135305 2.776344 3.387372 8.310923 9.031948 0.000000 3.452962 3.621634 4.071372 7.848050 2.489974 1.565184 3.565013 2.654402 7.095139 6.191035 4.136000 7.084634 3.465642 3.898057 9.224859 9.950634 0.963894 0.000000 4.167816 3.693699 5.040851 3.043611 3.185728 4.257557 2.821754 3.170044 2.500260 1.459853 3.437494 2.993669 2.796952 3.481035 4.333884 4.997221 4.064245 4.970152 0.000000 3.611179 2.986452 4.455375 3.744062 3.161269 3.732557 1.870100 2.339758 3.075706 2.102264 2.469573 3.554452 3.067344 3.865449 5.100443 5.675857 3.574234 4.477456 0.976003 0.000000 4.022090 3.742342 4.955036 3.598883 2.343236 3.809954 3.069645 3.135939 3.077241 2.105426 3.824199 3.319721 1.841492 2.505591 4.837915 5.602713 3.543639 4.416903 0.978024 1.554562 0.000000 2.883391 3.346328 3.485966 4.775033 3.209144 3.526100 4.396589 4.458558 3.973217 3.664887 5.333766 3.324477 2.867922 3.560629 6.245873 7.067362 3.990871 4.785455 3.648405 3.811361 3.211225 0.000000 3.145320 3.536654 3.908097 4.803079 2.379711 3.245571 4.224090 4.133298 4.086399 3.588777 5.182285 3.589442 1.939904 2.590606 6.193343 7.057612 3.494130 4.270634 3.282574 3.526146 2.629636 0.971746 0.000000 1.929809 2.466889 2.519517 5.155110 3.167576 2.858815 3.789039 3.865508 4.255289 3.864533 4.705401 3.732375 3.102937 3.924266 6.715560 7.475868 3.482309 4.280337 3.691768 3.599284 3.359864 0.971685 1.544338 0.000000 4.861000 4.953004 5.346791 3.045412 5.189978 5.857049 5.629074 6.045371 2.491232 2.929731 6.405571 1.458601 4.522231 5.081807 4.329023 5.083551 6.213123 7.112106 3.907970 4.410814 3.924273 2.628627 3.117151 3.234323 0.000000 5.304640 5.457472 5.645105 3.679566 6.015525 6.482498 6.334347 6.787740 3.183472 3.764959 7.088409 2.161868 5.389098 5.947701 4.844020 5.512654 6.933942 7.815932 4.808464 5.244219 4.860101 3.172772 3.821177 3.712776 0.961737 0.000000 4.051298 4.271887 4.558926 3.665191 4.439004 4.987485 5.124204 5.433303 2.960919 3.080901 5.972765 2.049420 3.854163 4.465757 5.061694 5.853386 5.392897 6.261454 3.712682 4.106193 3.559357 1.644697 2.232960 2.300449 0.996266 1.597052 0.000000 8.370777 8.039124 9.089749 2.353985 7.328527 8.821316 7.507737 7.984704 3.322084 3.803201 7.949444 3.718230 6.487957 6.666190 0.963057 1.551369 8.702232 9.588199 4.822283 5.674941 5.177489 6.573054 6.443979 7.144873 4.673162 5.189628 5.399193 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:2.5643,.9484,-1.3797;2.236,.1144,-1.7617;2.9641,1.455,-2.0958;-3.358,-.5319,-.3258;2.0425,-.3284,1.8425;3.4826,.1357,.0809;1.8687,-1.7711,-1.274;2.5509,-1.7825,-.5773;-2.4922,-.2076,-.6944;-1.6749,-.7222,-.3058;2.0119,-2.5491,-1.8252;-2.3614,.8145,-.5527;1.1289,-.0971,2.1065;1.0875,-.1419,3.0681;-4.812,-1.0686,.1953;-5.4513,-1.5353,-.3539;3.4706,-.6143,.7076;4.3673,-.7247,1.0436;-.4901,-1.3885,.2266;.2237,-1.6201,-.3975;-.0417,-.9853,.9966;.5676,2.101,.352;.737,1.5235,1.115;1.2204,1.8375,-.3178;-1.9936,2.1893,-.2329;-2.294,2.9697,-.708;-1.0204,2.2765,-.0384;-5.2186,-.9366,1.0583; 1.0398339 0.4072984 0.3683528 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= 319 319 319 319 319 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= 3.48D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 3.36125333e-01 -1.21770249e+00 -5.06838267e-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 0.004763850 -0.003541847 -0.001043360 0.000022852 0.002517998 0.004300192 -0.003018545 0.001007460 -0.001900511 -0.001264019 -0.000375731 -0.000356350 -0.001997169 -0.002421849 0.001042212 -0.002452816 0.001627665 -0.002783420 0.002289672 0.001628215 -0.004759504 -0.000839264 -0.005034119 -0.000151223 0.000847948 0.000553233 0.000589158 0.000619193 0.001848380 -0.000987156 -0.001715882 0.001526073 0.002848881 0.000118855 0.000547923 0.002084999 0.000266425 0.004297630 -0.001229069 0.002340013 -0.002682260 -0.000104321 -0.002007682 -0.001039753 -0.001445517 0.000896273 0.003896115 0.000492935 0.002909909 0.003640537 0.002120713 -0.001386782 -0.003056757 0.000607309 0.000546782 0.000442890 0.000545170 -0.002327383 -0.000355810 0.001177194 0.000115196 -0.002266240 -0.000710683 0.001054123 0.000957106 -0.001553631 0.000927858 -0.003033849 0.002302246 -0.004353365 -0.000353563 0.001376140 0.000263772 -0.000275033 -0.000511942 0.000406537 0.001553081 -0.002894939 -0.000019390 0.000166134 -0.001007281 0.002993036 -0.001773628 0.001951758 0.005034119 0.002074273 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.659594558281 -688.659595471738 -0.000000913457 -688.659595471815 -0.000000000078 -688.659595483990 -0.000000012174 -688.659595484242 -0.000000000253 -688.659595484282 -0.000000000040 -688.659595484 6 6.864516720673e+02 -2.798766130126e+03 8.324413647254e+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) PT11486.800S Tue Aug 1 12:17:03 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 -0.649878 0.328889 0.318460 0.496799 0.377789 0.340068 -0.652048 0.323400 -0.693335 0.482578 0.327241 0.498300 -0.717033 0.319282 -0.601408 0.310586 -0.659435 0.342359 -0.670379 0.373725 0.380543 -0.630853 0.332980 0.351292 -0.709883 0.311326 0.461133 0.307503 1.00000 -19.29631 -19.27999 -19.27983 -19.27929 -19.27708 -19.26853 -19.25431 -19.25177 -19.23361 -1.20247 -1.17744 -1.16732 -1.16380 -1.16152 -1.15581 -1.14392 -1.13835 -1.11980 -0.71710 -0.70865 -0.70451 -0.69026 -0.68518 -0.68138 -0.67800 -0.67024 -0.66742 -0.64740 -0.57973 -0.56960 -0.55787 -0.54718 -0.54159 -0.53872 -0.51651 -0.50966 -0.49429 -0.48149 -0.47247 -0.47169 -0.46836 -0.46171 -0.45681 -0.45208 -0.43087 -0.13037 -0.10628 -0.08874 -0.08244 -0.07975 -0.06410 -0.03446 -0.02313 -0.01884 -0.01370 -0.00930 -0.00439 -0.00051 0.00465 0.01719 0.02467 0.02481 0.03674 0.04137 0.04317 0.04995 0.05480 0.06244 0.06729 0.07601 0.07705 0.08500 0.09835 0.09940 0.10670 0.11271 0.11651 0.11828 0.12880 0.13015 0.13650 0.13961 0.14299 0.14783 0.15482 0.15733 0.16600 0.17708 0.18538 0.19187 0.19863 0.21453 0.22242 0.24327 0.26586 0.27563 0.29431 0.30748 0.32498 0.35989 0.37030 0.37766 0.38508 0.39033 0.39456 0.39772 0.41078 0.41902 0.42354 0.43790 0.44482 0.46385 0.48285 0.49848 0.50209 0.51891 0.52838 0.53399 0.55837 0.76409 0.77598 0.79064 0.81775 0.82073 0.82862 0.83558 0.84486 0.85175 0.85604 0.86163 0.86911 0.87775 0.88156 0.89281 0.91667 0.92366 0.93317 0.93623 0.94125 0.94802 0.95033 0.96375 0.97092 0.98270 0.99215 1.00295 1.09749 1.10625 1.11347 1.11549 1.12435 1.14132 1.14482 1.15640 1.17430 1.18596 1.20568 1.21553 1.22512 1.23418 1.24784 1.25439 1.27688 1.28920 1.29854 1.30839 1.32603 1.33850 1.34591 1.37419 1.37523 1.39307 1.40639 1.43202 1.44617 1.46481 1.47627 1.48553 1.51151 1.52473 1.53855 1.55586 1.56717 1.60651 1.61856 1.63501 1.65679 1.67269 1.73056 1.74952 1.79396 1.82915 1.84440 1.87175 1.88029 1.88823 1.89895 1.90764 1.93370 1.96327 2.03563 2.04536 2.05869 2.08566 2.10404 2.12562 2.14240 2.16455 2.18399 2.20797 2.22079 2.23045 2.28375 2.35839 2.36404 2.37257 2.38401 2.39245 2.43796 2.45400 2.46912 2.50821 2.51870 2.55412 2.59134 2.60304 2.63195 2.63883 2.65191 2.67345 2.73300 2.92138 2.93349 2.93864 2.94209 2.95474 2.99398 2.99880 3.00232 3.00739 3.01061 3.01334 3.03113 3.05357 3.05667 3.08004 3.12164 3.12799 3.15508 3.15840 3.16900 3.17256 3.19130 3.20969 3.21447 3.22621 3.25892 3.53319 3.53638 3.56029 3.56786 3.56873 3.57760 3.59296 3.60941 3.64619 3.70299 3.71630 3.72044 3.74651 3.75517 3.77120 3.79620 3.81269 3.81749 3.84126 4.79286 4.82840 4.84201 4.85124 4.87708 4.89664 4.90296 4.90910 4.92758 5.17141 5.20150 5.22356 5.26542 5.26912 5.30894 5.32295 5.36316 5.46999 5.48194 5.49523 5.50236 5.52818 5.56153 5.57218 5.61807 5.67812 5.73527 49.71011 49.74424 49.75077 49.75284 49.75782 49.77995 49.78701 49.80431 49.81767 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 -0.667745 0.337404 0.323998 0.519014 0.363204 0.335673 -0.655675 0.326283 -0.696512 0.502847 0.326112 0.498542 -0.711070 0.323382 -0.629088 0.317826 -0.652686 0.344011 -0.672897 0.375912 0.377877 -0.647316 0.333949 0.365043 -0.718125 0.318874 0.446323 0.314842 1.00000 9.57804840e-02 -8.57061706e-01 -2.60779564e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2434 -2.1784 -0.6628 2.2900 20.0921 -46.0451 -38.0660 0.2761 -3.8402 -3.0018 41.4318 -24.7054 -16.7263 0.2761 -3.8402 -3.0018 -132.1919 -2.7470 20.2576 -7.8099 -65.1979 11.1313 28.5952 -4.8512 -37.9084 2.0033 -362.2686 -614.4288 -267.3061 307.3108 -47.4374 -100.3512 -2.5972 -27.5811 -12.1151 -326.4236 -304.6127 -146.6158 -46.1556 -13.9605 5.7846 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6595955 7.002E-9 9.311E-6 14.5811436,3.9218774,-18.503021,21.0694216,0.7082834,-2.0037593 C01 [X(H19O9)] -0.2131602 0.119129 0.8672403 -0.000013613 -0.000001729 -0.000009671 0.000004258 0.000002815 0.000003212 -0.000001958 0.000004540 0.000000246 0.000001798 0.000002623 0.000002020 -0.000016724 0.000007803 0.000001711 0.000002368 -0.000000769 0.000004170 0.000016597 0.000013721 -0.000002619 -0.000003251 -0.000005106 0.000002421 -0.000001693 0.000008687 -0.000003259 -0.000000232 -0.000010758 0.000009564 -0.000008572 -0.000000838 0.000001036 0.000000345 -0.000004003 0.000002573 -0.000003776 0.000013805 -0.000001977 0.000007106 0.000001351 0.000005287 -0.000024571 -0.000019361 -0.000012037 0.000011524 0.000006125 0.000002470 0.000014757 -0.000009131 -0.000002868 -0.000006391 -0.000000698 0.000001446 -0.000001144 0.000026935 -0.000021915 -0.000000617 -0.000017643 0.000015155 0.000000057 -0.000019984 0.000004227 -0.000004441 0.000017945 0.000000625 0.000003880 -0.000017701 -0.000011030 0.000005075 -0.000013116 0.000006673 0.000006542 0.000006929 -0.000002323 -0.000001710 -0.000001921 -0.000006837 0.000000072 0.000000190 0.000005524 0.000014312 0.000009289 0.000006176 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:-2.8755,-.6589,-.8377;-2.8537,-.1668,.003;-3.6686,-.3837,-1.3116;2.2986,2.4759,.4954;-.297,-2.7335,.3164;-2.5597,-2.3711,-.0594;-2.1858,-.312,1.8632;-2.2313,-1.2861,1.863;1.3956,2.1792,.2001;1.0631,1.3383,.7159;-2.6303,-.0067,2.6624;1.3544,2.0004,-.8236;.5516,-2.3194,.0592;1.2234,-3.0101,.0697;3.7497,3.0475,.9867;3.8789,3.8764,1.4603;-2.1064,-2.8411,.668;-2.548,-3.6901,.7831;.5576,.1433,1.3851;-.3813,.1307,1.6515;.72,-.7242,.9638;-.2771,-.6064,-2.0865;.125,-1.2965,-1.5329;-1.1997,-.5447,-1.7878;1.2418,1.5358,-2.2017;1.1212,2.1009,-2.9705;.6417,.7442,-2.2776;4.6218,2.6759,.8173; Gaussian 16 GINC-CIBELES2-176 LAMSABHI Optimization basicity/ CONF159 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:-2.8755,-.6589,-.8377;-2.8537,-.1668,.003;-3.6686,-.3837,-1.3116;2.2986,2.4759,.4954;-.297,-2.7335,.3164;-2.5597,-2.3711,-.0594;-2.1858,-.312,1.8632;-2.2313,-1.2861,1.863;1.3956,2.1792,.2001;1.0631,1.3383,.7159;-2.6303,-.0067,2.6624;1.3544,2.0004,-.8236;.5516,-2.3194,.0592;1.2234,-3.0101,.0697;3.7497,3.0475,.9867;3.8789,3.8764,1.4603;-2.1064,-2.8411,.668;-2.548,-3.6901,.7831;.5576,.1433,1.3851;-.3813,.1307,1.6515;.72,-.7242,.9638;-.2771,-.6064,-2.0865;.125,-1.2965,-1.5329;-1.1997,-.5447,-1.7878;1.2418,1.5358,-2.2017;1.1212,2.1009,-2.9705;.6417,.7442,-2.2776;4.6218,2.6759,.8173; Optimization basicity/ CONF159 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/CONF159/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 1 1 1 1 4 4 5 5 6 7 7 7 9 9 10 12 13 13 13 15 15 17 19 19 22 22 22 25 25 2 3 6 24 9 15 13 17 17 8 11 20 10 12 19 25 14 21 23 16 28 18 20 21 23 24 27 26 27 0.9743 0.9639 1.9072 1.9298 0.9953 1.6352 0.9787 1.8464 0.9775 0.9751 0.9641 1.8701 1.0411 1.0401 1.4599 1.4586 0.9636 1.8415 1.9399 0.9633 0.9631 0.9639 0.976 0.978 0.9717 0.9717 1.6447 0.9617 0.9963 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 6 13 1 8 8 11 4 4 10 5 5 5 14 14 21 4 4 16 5 5 6 10 10 20 7 23 23 24 13 1 12 12 26 1 1 1 1 1 1 5 6 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 20 22 22 22 23 24 25 25 25 3 6 24 6 24 24 17 17 11 20 20 10 12 12 14 21 23 21 23 23 16 28 28 6 18 18 20 21 21 19 24 27 27 22 22 26 27 27 107.3617 95.6031 112.0539 126.3804 117.0964 96.3284 157.5818 144.3053 107.1658 106.3447 117.6254 112.5572 112.2848 109.6406 107.3563 108.4691 104.3642 123.4949 122.6982 88.0803 124.5753 128.0177 107.2828 106.5438 121.5325 107.456 117.953 118.1028 105.4178 164.195 105.2434 114.7217 120.9304 158.902 166.4278 125.2999 111.816 109.2914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 9 9 9 13 22 9 9 9 13 22 4 10 12 21 27 4 10 12 21 27 15 19 25 19 25 15 19 25 19 25 14 3 1 1 10 14 3 1 1 10 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 183.1244 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.4921 173.605 165.0084 168.9553 180.6115 178.9428 186.4 177.1953 176.9757 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 2 3 24 2 3 6 8 10 10 12 12 17 17 17 13 13 1 1 8 11 4 4 12 12 4 4 10 10 5 5 14 14 23 23 5 14 21 10 21 24 27 23 27 23 23 24 24 1 1 1 1 1 1 7 9 9 9 9 5 5 5 5 5 6 6 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 19 19 22 22 22 22 22 22 22 22 6 6 6 24 24 24 11 15 15 15 15 13 13 13 17 17 17 17 20 20 19 19 19 19 25 25 25 25 19 19 19 19 19 19 23 23 23 20 20 23 23 24 24 25 25 25 25 17 17 17 22 22 22 20 16 28 16 28 14 21 23 6 18 5 18 19 19 20 21 20 21 26 27 26 27 10 20 10 20 10 20 22 22 22 7 7 13 13 1 1 12 26 12 26 -32.6542 -149.0583 80.3298 65.8444 -169.4797 -32.8358 119.6102 -110.8283 74.4365 123.4407 -51.2945 -177.3627 47.078 -45.7349 44.6415 167.9674 -69.1586 159.1351 35.3574 155.3988 138.6074 -93.8015 -95.688 31.9031 -82.9467 141.4336 153.3389 17.7192 -140.0546 -12.1316 93.0142 -139.0628 -36.3101 91.6129 66.3184 -171.6541 -42.2608 122.3673 -12.0215 -42.7018 92.6926 14.9918 -116.9682 -60.6949 156.039 63.409 -79.8571 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00020 0.00034 0.00056 0.00076 0.00084 0.00097 0.00178 0.00188 0.00255 0.00420 0.00431 0.00478 0.00534 0.00591 0.00643 0.00711 0.00762 0.00795 0.00883 0.00957 0.01042 0.01062 0.01171 0.01246 0.01342 0.01393 0.01406 0.01540 0.01689 0.01728 0.01792 0.01869 0.01958 0.02019 0.02245 0.02419 0.02456 0.02617 0.02686 0.03053 0.03169 0.03544 0.03598 0.04309 0.04887 0.05283 0.05632 0.06130 0.06758 0.07015 0.07326 0.07902 0.08211 0.08787 0.10363 0.10937 0.27037 0.32549 0.33607 0.41881 0.43439 0.44543 0.45880 0.46379 0.47866 0.48428 0.48832 0.49711 0.50314 0.53400 0.53421 0.53464 0.53517 0.53528 0.53998 0.54164 1.15252 Angle between quadratic step and forces= 74.97 degrees. 1 2 3 0.00075370 0.00000213 0.00000000 0.00000258 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 1.84125 1.82158 3.60402 3.64681 1.88078 3.09010 1.84943 3.48925 1.84715 1.84269 1.82189 3.53398 1.96735 1.96544 2.75872 2.75636 1.82087 3.47992 3.66589 1.82044 1.81991 1.82150 1.84438 1.84820 1.83633 1.83622 3.10803 1.81742 1.88267 1.87382 1.66859 1.95571 2.20575 2.04372 1.68125 2.75032 2.51860 1.87040 1.85607 2.05295 1.96449 1.95974 1.91359 1.87372 1.89314 1.82150 2.15539 2.14149 1.53729 2.17425 2.23433 1.87244 1.85954 2.12114 1.87546 2.05867 2.06128 1.83989 2.86574 1.83684 2.00227 2.11063 2.77336 2.90471 2.18690 1.95156 1.90750 3.19612 3.09782 3.02998 2.87994 2.94883 3.15226 3.12314 3.25329 3.09264 3.08881 -0.56992 -2.60156 1.40202 1.14920 -2.95798 -0.57309 2.08759 -1.93432 1.29916 2.15445 -0.89526 -3.09556 0.82167 -0.79823 0.77914 2.93158 -1.20705 2.77743 0.61710 2.71222 2.41915 -1.63715 -1.67007 0.55681 -1.44769 2.46848 2.67627 0.30926 -2.44441 -0.21174 1.62340 -2.42710 -0.63373 1.59895 1.15747 -2.99593 -0.73759 2.13571 -0.20981 -0.74529 1.61779 0.26166 -2.04148 -1.05933 2.72339 1.10670 -1.39377 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 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-0.00082 -0.00048 0.00266 0.00238 -0.00144 -0.00185 -0.00114 -0.00155 1.84125 1.82159 3.60424 3.64698 1.88077 3.09012 1.84948 3.48837 1.84715 1.84269 1.82190 3.53376 1.96752 1.96531 2.75816 2.75675 1.82088 3.47869 3.66711 1.82047 1.81993 1.82150 1.84437 1.84828 1.83631 1.83622 3.10833 1.81742 1.88262 1.87381 1.66858 1.95544 2.20631 2.04366 1.68099 2.75114 2.51856 1.87034 1.85629 2.05374 1.96449 1.95965 1.91356 1.87371 1.89304 1.82146 2.15439 2.14215 1.53791 2.17400 2.23474 1.87228 1.85947 2.12157 1.87544 2.05913 2.06164 1.83987 2.86522 1.83681 2.00235 2.11085 2.77106 2.90581 2.18726 1.95144 1.90742 3.19625 3.09789 3.02992 2.88037 2.94909 3.15232 3.12308 3.25335 3.09249 3.08883 -0.56997 -2.60185 1.40165 1.14720 -2.96029 -0.57492 2.08834 -1.93608 1.29751 2.15275 -0.89685 -3.09739 0.82124 -0.79928 0.77893 2.93159 -1.20610 2.77791 0.62196 2.71768 2.41775 -1.63767 -1.67165 0.55611 -1.44751 2.46849 2.67656 0.30938 -2.44381 -0.21006 1.62521 -2.42423 -0.63296 1.60078 1.15828 -2.99471 -0.73684 2.13163 -0.21482 -0.74611 1.61731 0.26432 -2.03910 -1.06077 2.72155 1.10555 -1.39532 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.003283 0.000753 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.047431e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 591.2373597740 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) -0.0238619252 0.000000 0.974347 0.000000 0.963940 1.561749 0.000000 6.194762 5.811374 6.859215 0.000000 3.505009 3.636402 4.420362 5.822987 0.000000 1.907166 2.224747 2.597561 6.885090 2.322200 0.000000 2.809079 1.981842 3.504702 5.454674 3.438634 2.841859 0.000000 2.846429 2.258313 3.599722 6.045011 2.868538 2.231769 0.975111 0.000000 5.232042 4.857885 5.873612 0.995264 5.197452 6.034694 4.668922 5.284637 0.000000 4.681325 4.256120 5.428089 1.693913 4.311477 5.242641 3.820359 4.365254 1.041079 0.000000 3.568803 2.673623 4.124666 5.928962 4.287658 3.606111 0.964100 1.560529 5.200812 4.386157 0.000000 4.996377 4.804958 5.581360 1.690373 5.141657 5.917284 5.009929 5.556558 1.040066 1.701022 5.661972 0.000000 3.912444 4.029050 4.841076 5.122174 0.978674 3.114057 3.844160 3.473566 4.579243 3.751136 4.716964 4.481539 0.000000 4.811737 4.971086 5.721638 5.606525 1.564891 3.838885 4.703091 4.257067 5.193790 4.399002 5.531135 5.091169 0.963562 0.000000 7.807635 7.409736 8.490321 1.635209 7.088395 8.382404 6.876434 7.437715 2.629527 3.195748 7.269104 3.179829 6.315945 6.627012 0.000000 8.454063 7.987396 9.099186 2.321595 7.901723 9.099251 7.381451 8.009167 3.261148 3.863277 7.674106 3.887006 7.170829 7.510554 0.963336 0.000000 2.760563 2.855296 3.521045 6.906830 1.846432 0.977472 2.798408 1.965116 6.138944 5.245475 3.505176 6.135305 2.776344 3.387372 8.310923 9.031948 0.000000 3.452962 3.621634 4.071372 7.848050 2.489974 1.565184 3.565013 2.654402 7.095139 6.191035 4.136000 7.084634 3.465642 3.898057 9.224859 9.950634 0.963894 0.000000 4.167816 3.693699 5.040851 3.043611 3.185728 4.257557 2.821754 3.170044 2.500260 1.459853 3.437494 2.993669 2.796952 3.481035 4.333884 4.997221 4.064245 4.970152 0.000000 3.611179 2.986452 4.455375 3.744062 3.161269 3.732557 1.870100 2.339758 3.075706 2.102264 2.469573 3.554452 3.067344 3.865449 5.100443 5.675857 3.574234 4.477456 0.976003 0.000000 4.022090 3.742342 4.955036 3.598883 2.343236 3.809954 3.069645 3.135939 3.077241 2.105426 3.824199 3.319721 1.841492 2.505591 4.837915 5.602713 3.543639 4.416903 0.978024 1.554562 0.000000 2.883391 3.346328 3.485966 4.775033 3.209144 3.526100 4.396589 4.458558 3.973217 3.664887 5.333766 3.324477 2.867922 3.560629 6.245873 7.067362 3.990871 4.785455 3.648405 3.811361 3.211225 0.000000 3.145320 3.536654 3.908097 4.803079 2.379711 3.245571 4.224090 4.133298 4.086399 3.588777 5.182285 3.589442 1.939904 2.590606 6.193343 7.057612 3.494130 4.270634 3.282574 3.526146 2.629636 0.971746 0.000000 1.929809 2.466889 2.519517 5.155110 3.167576 2.858815 3.789039 3.865508 4.255289 3.864533 4.705401 3.732375 3.102937 3.924266 6.715560 7.475868 3.482309 4.280337 3.691768 3.599284 3.359864 0.971685 1.544338 0.000000 4.861000 4.953004 5.346791 3.045412 5.189978 5.857049 5.629074 6.045371 2.491232 2.929731 6.405571 1.458601 4.522231 5.081807 4.329023 5.083551 6.213123 7.112106 3.907970 4.410814 3.924273 2.628627 3.117151 3.234323 0.000000 5.304640 5.457472 5.645105 3.679566 6.015525 6.482498 6.334347 6.787740 3.183472 3.764959 7.088409 2.161868 5.389098 5.947701 4.844020 5.512654 6.933942 7.815932 4.808464 5.244219 4.860101 3.172772 3.821177 3.712776 0.961737 0.000000 4.051298 4.271887 4.558926 3.665191 4.439004 4.987485 5.124204 5.433303 2.960919 3.080901 5.972765 2.049420 3.854163 4.465757 5.061694 5.853386 5.392897 6.261454 3.712682 4.106193 3.559357 1.644697 2.232960 2.300449 0.996266 1.597052 0.000000 8.370777 8.039124 9.089749 2.353985 7.328527 8.821316 7.507737 7.984704 3.322084 3.803201 7.949444 3.718230 6.487957 6.666190 0.963057 1.551369 8.702232 9.588199 4.822283 5.674941 5.177489 6.573054 6.443979 7.144873 4.673162 5.189628 5.399193 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:2.5643,.9484,-1.3797;2.236,.1144,-1.7617;2.9641,1.455,-2.0958;-3.358,-.5319,-.3258;2.0425,-.3284,1.8425;3.4826,.1357,.0809;1.8687,-1.7711,-1.274;2.5509,-1.7825,-.5773;-2.4922,-.2076,-.6944;-1.6749,-.7222,-.3058;2.0119,-2.5491,-1.8252;-2.3614,.8145,-.5527;1.1289,-.0971,2.1065;1.0875,-.1419,3.0681;-4.812,-1.0686,.1953;-5.4513,-1.5353,-.3539;3.4706,-.6143,.7076;4.3673,-.7247,1.0436;-.4901,-1.3885,.2266;.2237,-1.6201,-.3975;-.0417,-.9853,.9966;.5676,2.101,.352;.737,1.5235,1.115;1.2204,1.8375,-.3178;-1.9936,2.1893,-.2329;-2.294,2.9697,-.708;-1.0204,2.2765,-.0384;-5.2186,-.9366,1.0583; 1.0398339 0.4072984 0.3683528 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= 3.48D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.659595484275 -688.659595484 1 6.864516681403e+02 -2.798766106445e+03 8.324413449718e+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. 8562 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818871. 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= 3.66D+01 1.18D+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= 1.21D+00 1.61D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.12D-02 1.45D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.45D-05 6.62D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 2.96D-08 2.18D-05. 47 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.62D-11 3.94D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.77D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 470 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.508 -0.636 73.559 0.589 -0.362 70.427 91.726 -0.462 85.561 0.911 -0.221 86.638 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3818.500S Tue Aug 1 12:25:01 2023 -19.29631 -19.27999 -19.27983 -19.27929 -19.27708 -19.26853 -19.25431 -19.25177 -19.23361 -1.20247 -1.17744 -1.16732 -1.16380 -1.16152 -1.15581 -1.14392 -1.13835 -1.11980 -0.71710 -0.70865 -0.70451 -0.69026 -0.68518 -0.68138 -0.67800 -0.67024 -0.66742 -0.64740 -0.57973 -0.56960 -0.55787 -0.54718 -0.54159 -0.53872 -0.51651 -0.50966 -0.49429 -0.48149 -0.47247 -0.47169 -0.46836 -0.46171 -0.45681 -0.45208 -0.43087 -0.13037 -0.10628 -0.08874 -0.08244 -0.07975 -0.06410 -0.03446 -0.02313 -0.01884 -0.01370 -0.00930 -0.00439 -0.00051 0.00465 0.01719 0.02467 0.02481 0.03674 0.04137 0.04317 0.04995 0.05480 0.06244 0.06729 0.07601 0.07705 0.08500 0.09835 0.09940 0.10670 0.11271 0.11651 0.11828 0.12880 0.13015 0.13650 0.13961 0.14299 0.14783 0.15482 0.15733 0.16600 0.17708 0.18538 0.19187 0.19863 0.21453 0.22242 0.24327 0.26586 0.27563 0.29431 0.30748 0.32498 0.35989 0.37030 0.37766 0.38508 0.39033 0.39456 0.39772 0.41078 0.41902 0.42354 0.43790 0.44482 0.46385 0.48285 0.49848 0.50209 0.51891 0.52838 0.53399 0.55837 0.76409 0.77598 0.79064 0.81775 0.82073 0.82862 0.83558 0.84486 0.85175 0.85604 0.86163 0.86911 0.87775 0.88156 0.89281 0.91667 0.92366 0.93317 0.93623 0.94125 0.94802 0.95033 0.96375 0.97092 0.98270 0.99215 1.00295 1.09749 1.10625 1.11347 1.11549 1.12435 1.14132 1.14482 1.15640 1.17430 1.18596 1.20568 1.21553 1.22512 1.23418 1.24784 1.25439 1.27688 1.28920 1.29854 1.30839 1.32603 1.33850 1.34591 1.37419 1.37523 1.39307 1.40639 1.43202 1.44617 1.46481 1.47627 1.48553 1.51151 1.52473 1.53855 1.55586 1.56717 1.60651 1.61856 1.63501 1.65679 1.67269 1.73056 1.74952 1.79396 1.82915 1.84440 1.87175 1.88029 1.88823 1.89895 1.90764 1.93370 1.96327 2.03563 2.04536 2.05869 2.08566 2.10404 2.12562 2.14240 2.16455 2.18399 2.20797 2.22079 2.23045 2.28375 2.35839 2.36404 2.37257 2.38401 2.39245 2.43796 2.45400 2.46912 2.50821 2.51870 2.55412 2.59134 2.60304 2.63195 2.63883 2.65191 2.67345 2.73300 2.92138 2.93349 2.93864 2.94209 2.95474 2.99398 2.99880 3.00232 3.00739 3.01061 3.01334 3.03113 3.05357 3.05667 3.08004 3.12164 3.12799 3.15508 3.15840 3.16900 3.17256 3.19130 3.20969 3.21447 3.22621 3.25892 3.53319 3.53638 3.56029 3.56786 3.56873 3.57760 3.59297 3.60941 3.64619 3.70299 3.71630 3.72044 3.74651 3.75517 3.77120 3.79620 3.81269 3.81749 3.84126 4.79286 4.82840 4.84201 4.85124 4.87708 4.89664 4.90296 4.90910 4.92758 5.17141 5.20150 5.22356 5.26542 5.26912 5.30894 5.32295 5.36316 5.46999 5.48194 5.49523 5.50236 5.52818 5.56153 5.57218 5.61807 5.67812 5.73527 49.71011 49.74424 49.75077 49.75284 49.75782 49.77995 49.78701 49.80431 49.81767 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 -0.667745 0.337404 0.323998 0.519014 0.363204 0.335673 -0.655675 0.326283 -0.696513 0.502847 0.326112 0.498541 -0.711070 0.323382 -0.629088 0.317826 -0.652686 0.344011 -0.672897 0.375912 0.377877 -0.647316 0.333949 0.365043 -0.718125 0.318874 0.446323 0.314841 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 -0.006343 -0.003280 0.823890 -0.024484 0.003580 0.026997 0.080893 0.051676 0.047072 1.00000 9.57806166e-02 -8.57061680e-01 -2.60779346e-01 8.45076954e+01 -6.35918346e-01 7.35588752e+01 5.89068158e-01 -3.62412687e-01 7.04268788e+01 -4.6322 -1.1326 -0.0008 0.0004 0.0006 0.6171 21.0643 43.8577 46.4685 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 21.0636 43.8574 46.4675 53.5145 72.3654 74.0491 82.2003 86.5140 93.3579 100.0103 149.5831 159.1423 164.6798 169.8978 194.4024 199.4295 214.4350 222.1608 234.2826 262.6389 267.7064 292.3084 311.8539 335.6801 341.4745 351.6865 358.3821 393.7782 405.7999 428.8730 452.7156 503.4414 514.3234 548.1478 565.0946 568.0720 603.0008 632.5001 647.1424 677.2387 706.2277 775.5404 793.9379 805.5463 882.1746 906.0615 954.7321 1093.3102 1316.2234 1623.8072 1626.1654 1629.9518 1635.8072 1645.0632 1650.4962 1661.9889 1704.5808 1721.2598 1799.4507 2380.5874 2584.6556 3220.5969 3258.2963 3527.9191 3570.9877 3577.1416 3609.4486 3636.0137 3661.7360 3675.6084 3724.1083 3815.6722 3858.6565 3860.0019 3862.8957 3864.8919 3882.6031 3912.2765 4.5654 5.6792 4.7207 4.7567 5.9318 5.4226 2.1097 1.7747 4.0897 6.2510 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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/ CONF159 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 45 591.2373597740 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) -0.0238619252 0.000000 0.974347 0.000000 0.963940 1.561749 0.000000 6.194762 5.811374 6.859215 0.000000 3.505009 3.636402 4.420362 5.822987 0.000000 1.907166 2.224747 2.597561 6.885090 2.322200 0.000000 2.809079 1.981842 3.504702 5.454674 3.438634 2.841859 0.000000 2.846429 2.258313 3.599722 6.045011 2.868538 2.231769 0.975111 0.000000 5.232042 4.857885 5.873612 0.995264 5.197452 6.034694 4.668922 5.284637 0.000000 4.681325 4.256120 5.428089 1.693913 4.311477 5.242641 3.820359 4.365254 1.041079 0.000000 3.568803 2.673623 4.124666 5.928962 4.287658 3.606111 0.964100 1.560529 5.200812 4.386157 0.000000 4.996377 4.804958 5.581360 1.690373 5.141657 5.917284 5.009929 5.556558 1.040066 1.701022 5.661972 0.000000 3.912444 4.029050 4.841076 5.122174 0.978674 3.114057 3.844160 3.473566 4.579243 3.751136 4.716964 4.481539 0.000000 4.811737 4.971086 5.721638 5.606525 1.564891 3.838885 4.703091 4.257067 5.193790 4.399002 5.531135 5.091169 0.963562 0.000000 7.807635 7.409736 8.490321 1.635209 7.088395 8.382404 6.876434 7.437715 2.629527 3.195748 7.269104 3.179829 6.315945 6.627012 0.000000 8.454063 7.987396 9.099186 2.321595 7.901723 9.099251 7.381451 8.009167 3.261148 3.863277 7.674106 3.887006 7.170829 7.510554 0.963336 0.000000 2.760563 2.855296 3.521045 6.906830 1.846432 0.977472 2.798408 1.965116 6.138944 5.245475 3.505176 6.135305 2.776344 3.387372 8.310923 9.031948 0.000000 3.452962 3.621634 4.071372 7.848050 2.489974 1.565184 3.565013 2.654402 7.095139 6.191035 4.136000 7.084634 3.465642 3.898057 9.224859 9.950634 0.963894 0.000000 4.167816 3.693699 5.040851 3.043611 3.185728 4.257557 2.821754 3.170044 2.500260 1.459853 3.437494 2.993669 2.796952 3.481035 4.333884 4.997221 4.064245 4.970152 0.000000 3.611179 2.986452 4.455375 3.744062 3.161269 3.732557 1.870100 2.339758 3.075706 2.102264 2.469573 3.554452 3.067344 3.865449 5.100443 5.675857 3.574234 4.477456 0.976003 0.000000 4.022090 3.742342 4.955036 3.598883 2.343236 3.809954 3.069645 3.135939 3.077241 2.105426 3.824199 3.319721 1.841492 2.505591 4.837915 5.602713 3.543639 4.416903 0.978024 1.554562 0.000000 2.883391 3.346328 3.485966 4.775033 3.209144 3.526100 4.396589 4.458558 3.973217 3.664887 5.333766 3.324477 2.867922 3.560629 6.245873 7.067362 3.990871 4.785455 3.648405 3.811361 3.211225 0.000000 3.145320 3.536654 3.908097 4.803079 2.379711 3.245571 4.224090 4.133298 4.086399 3.588777 5.182285 3.589442 1.939904 2.590606 6.193343 7.057612 3.494130 4.270634 3.282574 3.526146 2.629636 0.971746 0.000000 1.929809 2.466889 2.519517 5.155110 3.167576 2.858815 3.789039 3.865508 4.255289 3.864533 4.705401 3.732375 3.102937 3.924266 6.715560 7.475868 3.482309 4.280337 3.691768 3.599284 3.359864 0.971685 1.544338 0.000000 4.861000 4.953004 5.346791 3.045412 5.189978 5.857049 5.629074 6.045371 2.491232 2.929731 6.405571 1.458601 4.522231 5.081807 4.329023 5.083551 6.213123 7.112106 3.907970 4.410814 3.924273 2.628627 3.117151 3.234323 0.000000 5.304640 5.457472 5.645105 3.679566 6.015525 6.482498 6.334347 6.787740 3.183472 3.764959 7.088409 2.161868 5.389098 5.947701 4.844020 5.512654 6.933942 7.815932 4.808464 5.244219 4.860101 3.172772 3.821177 3.712776 0.961737 0.000000 4.051298 4.271887 4.558926 3.665191 4.439004 4.987485 5.124204 5.433303 2.960919 3.080901 5.972765 2.049420 3.854163 4.465757 5.061694 5.853386 5.392897 6.261454 3.712682 4.106193 3.559357 1.644697 2.232960 2.300449 0.996266 1.597052 0.000000 8.370777 8.039124 9.089749 2.353985 7.328527 8.821316 7.507737 7.984704 3.322084 3.803201 7.949444 3.718230 6.487957 6.666190 0.963057 1.551369 8.702232 9.588199 4.822283 5.674941 5.177489 6.573054 6.443979 7.144873 4.673162 5.189628 5.399193 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:2.5643,.9484,-1.3797;2.236,.1144,-1.7617;2.9641,1.455,-2.0958;-3.358,-.5319,-.3258;2.0425,-.3284,1.8425;3.4826,.1357,.0809;1.8687,-1.7711,-1.274;2.5509,-1.7825,-.5773;-2.4922,-.2076,-.6944;-1.6749,-.7222,-.3058;2.0119,-2.5491,-1.8252;-2.3614,.8145,-.5527;1.1289,-.0971,2.1065;1.0875,-.1419,3.0681;-4.812,-1.0686,.1953;-5.4513,-1.5353,-.3539;3.4706,-.6143,.7076;4.3673,-.7247,1.0436;-.4901,-1.3885,.2266;.2237,-1.6201,-.3975;-.0417,-.9853,.9966;.5676,2.101,.352;.737,1.5235,1.115;1.2204,1.8375,-.3178;-1.9936,2.1893,-.2329;-2.294,2.9697,-.708;-1.0204,2.2765,-.0384;-5.2186,-.9366,1.0583; 1.0398339 0.4072984 0.3683528 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= 3.48D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.659595484290 -688.659595484 1 6.864516743157e+02 -2.798766107805e+03 8.324413401562e+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. PT50.900S Tue Aug 1 12:25:08 2023 -19.29631 -19.27999 -19.27983 -19.27929 -19.27708 -19.26853 -19.25431 -19.25177 -19.23361 -1.20247 -1.17744 -1.16732 -1.16380 -1.16152 -1.15581 -1.14392 -1.13835 -1.11980 -0.71710 -0.70865 -0.70451 -0.69026 -0.68518 -0.68138 -0.67800 -0.67024 -0.66742 -0.64740 -0.57973 -0.56960 -0.55787 -0.54718 -0.54159 -0.53872 -0.51651 -0.50966 -0.49429 -0.48149 -0.47247 -0.47169 -0.46836 -0.46171 -0.45681 -0.45208 -0.43087 -0.13037 -0.10628 -0.08874 -0.08244 -0.07975 -0.06410 -0.03446 -0.02313 -0.01884 -0.01370 -0.00930 -0.00439 -0.00051 0.00465 0.01719 0.02467 0.02481 0.03674 0.04137 0.04317 0.04995 0.05480 0.06244 0.06729 0.07601 0.07705 0.08500 0.09835 0.09940 0.10670 0.11271 0.11651 0.11828 0.12880 0.13015 0.13650 0.13961 0.14299 0.14783 0.15482 0.15733 0.16600 0.17708 0.18538 0.19187 0.19863 0.21453 0.22242 0.24327 0.26586 0.27563 0.29431 0.30748 0.32498 0.35989 0.37030 0.37766 0.38508 0.39033 0.39456 0.39772 0.41078 0.41902 0.42354 0.43790 0.44482 0.46385 0.48285 0.49848 0.50209 0.51891 0.52838 0.53399 0.55837 0.76409 0.77598 0.79064 0.81775 0.82073 0.82862 0.83558 0.84486 0.85175 0.85604 0.86163 0.86911 0.87775 0.88156 0.89281 0.91667 0.92366 0.93317 0.93623 0.94125 0.94802 0.95033 0.96375 0.97092 0.98270 0.99215 1.00295 1.09749 1.10625 1.11347 1.11549 1.12435 1.14132 1.14482 1.15640 1.17430 1.18596 1.20568 1.21553 1.22512 1.23418 1.24784 1.25439 1.27688 1.28920 1.29854 1.30839 1.32603 1.33850 1.34591 1.37419 1.37523 1.39307 1.40639 1.43202 1.44617 1.46481 1.47627 1.48553 1.51151 1.52473 1.53855 1.55586 1.56717 1.60651 1.61856 1.63501 1.65679 1.67269 1.73056 1.74952 1.79396 1.82915 1.84440 1.87175 1.88029 1.88823 1.89895 1.90764 1.93370 1.96327 2.03563 2.04536 2.05869 2.08566 2.10404 2.12562 2.14240 2.16455 2.18399 2.20797 2.22079 2.23045 2.28375 2.35839 2.36404 2.37257 2.38401 2.39245 2.43796 2.45400 2.46912 2.50821 2.51870 2.55412 2.59134 2.60304 2.63195 2.63883 2.65191 2.67345 2.73300 2.92138 2.93349 2.93864 2.94209 2.95474 2.99398 2.99880 3.00232 3.00739 3.01061 3.01334 3.03113 3.05357 3.05667 3.08004 3.12164 3.12799 3.15508 3.15840 3.16900 3.17256 3.19130 3.20969 3.21447 3.22621 3.25892 3.53319 3.53638 3.56029 3.56786 3.56873 3.57760 3.59296 3.60941 3.64619 3.70299 3.71630 3.72044 3.74651 3.75517 3.77120 3.79620 3.81269 3.81749 3.84126 4.79286 4.82840 4.84201 4.85124 4.87708 4.89664 4.90296 4.90910 4.92758 5.17141 5.20150 5.22356 5.26542 5.26912 5.30894 5.32295 5.36316 5.46999 5.48194 5.49523 5.50236 5.52818 5.56153 5.57218 5.61807 5.67812 5.73527 49.71011 49.74424 49.75077 49.75284 49.75782 49.77995 49.78701 49.80431 49.81767 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 -0.667745 0.337404 0.323998 0.519014 0.363204 0.335673 -0.655675 0.326283 -0.696512 0.502847 0.326112 0.498542 -0.711070 0.323382 -0.629088 0.317826 -0.652686 0.344011 -0.672897 0.375912 0.377877 -0.647316 0.333949 0.365043 -0.718125 0.318874 0.446323 0.314842 1.00000 0.2434 -2.1784 -0.6628 2.2900 20.0921 -46.0451 -38.0660 0.2761 -3.8402 -3.0018 41.4318 -24.7054 -16.7263 0.2761 -3.8402 -3.0018 -132.1919 -2.7470 20.2576 -7.8099 -65.1979 11.1313 28.5952 -4.8512 -37.9084 2.0033 -362.2685 -614.4288 -267.3061 307.3109 -47.4374 -100.3512 -2.5972 -27.5811 -12.1151 -326.4236 -304.6127 -146.6158 -46.1556 -13.9605 5.7846 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-176 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF159 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6595955 RMSD=1.905e-09 Dipole=-0.2131603,0.1191291,0.8672404 Quadrupole=14.5811431,3.9218777,-18.5030208,21.0694219,0.7082852,-2.0037583 PG=C01 [X(H19O9)] 0 -2.8755315163 -0.6588526142 -0.8376995492 0 -2.8537110058 -0.1667555498 0.0029652009 0 -3.6685582127 -0.3836703329 -1.3115813759 0 2.2985625051 2.4759088906 0.4953781908 0 -0.2969844469 -2.7335316378 0.3163752236 0 -2.5597357535 -2.3711114766 -0.0594174671 0 -2.1858434614 -0.312026607 1.8632198785 0 -2.2312575303 -1.2860793739 1.8629773007 0 1.3955875199 2.1792270835 0.2001386308 0 1.0630718613 1.3382534453 0.7159316613 0 -2.6302708621 -0.0066539027 2.6624199331 0 1.3543541967 2.0004050283 -0.8236092257 0 0.551629541 -2.3193666758 0.0592266058 0 1.2233979484 -3.0100685763 0.0697020406 0 3.7496939004 3.0475065596 0.9867047411 0 3.8788774033 3.876368726 1.4603250312 0 -2.1064380699 -2.8410902457 0.6679703905 0 -2.5479957699 -3.6901245019 0.7831196069 0 0.5575785156 0.1433355397 1.385123036 0 -0.3812959419 0.1307391259 1.6514664698 0 0.7199792901 -0.7241940035 0.9637565183 0 -0.2771165982 -0.6064369637 -2.0864732456 0 0.1249841652 -1.2965038688 -1.5329271427 0 -1.1997103077 -0.5447161578 -1.7878366261 0 1.2417773942 1.5358450984 -2.2016607408 0 1.1212386822 2.1008758411 -2.9705221736 0 0.6417105743 0.7442059349 -2.2776474428 0 4.621846555 2.6758596811 0.8172703333 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:-2.8755,-.6589,-.8377;-2.8537,-.1668,.003;-3.6686,-.3837,-1.3116;2.2986,2.4759,.4954;-.297,-2.7335,.3164;-2.5597,-2.3711,-.0594;-2.1858,-.312,1.8632;-2.2313,-1.2861,1.863;1.3956,2.1792,.2001;1.0631,1.3383,.7159;-2.6303,-.0067,2.6624;1.3544,2.0004,-.8236;.5516,-2.3194,.0592;1.2234,-3.0101,.0697;3.7497,3.0475,.9867;3.8789,3.8764,1.4603;-2.1064,-2.8411,.668;-2.548,-3.6901,.7831;.5576,.1433,1.3851;-.3813,.1307,1.6515;.72,-.7242,.9638;-.2771,-.6064,-2.0865;.125,-1.2965,-1.5329;-1.1997,-.5447,-1.7878;1.2418,1.5358,-2.2017;1.1212,2.1009,-2.9705;.6417,.7442,-2.2776;4.6218,2.6759,.8173; 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/ CONF159 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 45 591.2373597740 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) -0.0238619252 0.000000 0.974347 0.000000 0.963940 1.561749 0.000000 6.194762 5.811374 6.859215 0.000000 3.505009 3.636402 4.420362 5.822987 0.000000 1.907166 2.224747 2.597561 6.885090 2.322200 0.000000 2.809079 1.981842 3.504702 5.454674 3.438634 2.841859 0.000000 2.846429 2.258313 3.599722 6.045011 2.868538 2.231769 0.975111 0.000000 5.232042 4.857885 5.873612 0.995264 5.197452 6.034694 4.668922 5.284637 0.000000 4.681325 4.256120 5.428089 1.693913 4.311477 5.242641 3.820359 4.365254 1.041079 0.000000 3.568803 2.673623 4.124666 5.928962 4.287658 3.606111 0.964100 1.560529 5.200812 4.386157 0.000000 4.996377 4.804958 5.581360 1.690373 5.141657 5.917284 5.009929 5.556558 1.040066 1.701022 5.661972 0.000000 3.912444 4.029050 4.841076 5.122174 0.978674 3.114057 3.844160 3.473566 4.579243 3.751136 4.716964 4.481539 0.000000 4.811737 4.971086 5.721638 5.606525 1.564891 3.838885 4.703091 4.257067 5.193790 4.399002 5.531135 5.091169 0.963562 0.000000 7.807635 7.409736 8.490321 1.635209 7.088395 8.382404 6.876434 7.437715 2.629527 3.195748 7.269104 3.179829 6.315945 6.627012 0.000000 8.454063 7.987396 9.099186 2.321595 7.901723 9.099251 7.381451 8.009167 3.261148 3.863277 7.674106 3.887006 7.170829 7.510554 0.963336 0.000000 2.760563 2.855296 3.521045 6.906830 1.846432 0.977472 2.798408 1.965116 6.138944 5.245475 3.505176 6.135305 2.776344 3.387372 8.310923 9.031948 0.000000 3.452962 3.621634 4.071372 7.848050 2.489974 1.565184 3.565013 2.654402 7.095139 6.191035 4.136000 7.084634 3.465642 3.898057 9.224859 9.950634 0.963894 0.000000 4.167816 3.693699 5.040851 3.043611 3.185728 4.257557 2.821754 3.170044 2.500260 1.459853 3.437494 2.993669 2.796952 3.481035 4.333884 4.997221 4.064245 4.970152 0.000000 3.611179 2.986452 4.455375 3.744062 3.161269 3.732557 1.870100 2.339758 3.075706 2.102264 2.469573 3.554452 3.067344 3.865449 5.100443 5.675857 3.574234 4.477456 0.976003 0.000000 4.022090 3.742342 4.955036 3.598883 2.343236 3.809954 3.069645 3.135939 3.077241 2.105426 3.824199 3.319721 1.841492 2.505591 4.837915 5.602713 3.543639 4.416903 0.978024 1.554562 0.000000 2.883391 3.346328 3.485966 4.775033 3.209144 3.526100 4.396589 4.458558 3.973217 3.664887 5.333766 3.324477 2.867922 3.560629 6.245873 7.067362 3.990871 4.785455 3.648405 3.811361 3.211225 0.000000 3.145320 3.536654 3.908097 4.803079 2.379711 3.245571 4.224090 4.133298 4.086399 3.588777 5.182285 3.589442 1.939904 2.590606 6.193343 7.057612 3.494130 4.270634 3.282574 3.526146 2.629636 0.971746 0.000000 1.929809 2.466889 2.519517 5.155110 3.167576 2.858815 3.789039 3.865508 4.255289 3.864533 4.705401 3.732375 3.102937 3.924266 6.715560 7.475868 3.482309 4.280337 3.691768 3.599284 3.359864 0.971685 1.544338 0.000000 4.861000 4.953004 5.346791 3.045412 5.189978 5.857049 5.629074 6.045371 2.491232 2.929731 6.405571 1.458601 4.522231 5.081807 4.329023 5.083551 6.213123 7.112106 3.907970 4.410814 3.924273 2.628627 3.117151 3.234323 0.000000 5.304640 5.457472 5.645105 3.679566 6.015525 6.482498 6.334347 6.787740 3.183472 3.764959 7.088409 2.161868 5.389098 5.947701 4.844020 5.512654 6.933942 7.815932 4.808464 5.244219 4.860101 3.172772 3.821177 3.712776 0.961737 0.000000 4.051298 4.271887 4.558926 3.665191 4.439004 4.987485 5.124204 5.433303 2.960919 3.080901 5.972765 2.049420 3.854163 4.465757 5.061694 5.853386 5.392897 6.261454 3.712682 4.106193 3.559357 1.644697 2.232960 2.300449 0.996266 1.597052 0.000000 8.370777 8.039124 9.089749 2.353985 7.328527 8.821316 7.507737 7.984704 3.322084 3.803201 7.949444 3.718230 6.487957 6.666190 0.963057 1.551369 8.702232 9.588199 4.822283 5.674941 5.177489 6.573054 6.443979 7.144873 4.673162 5.189628 5.399193 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:2.5643,.9484,-1.3797;2.236,.1144,-1.7617;2.9641,1.455,-2.0958;-3.358,-.5319,-.3258;2.0425,-.3284,1.8425;3.4826,.1357,.0809;1.8687,-1.7711,-1.274;2.5509,-1.7825,-.5773;-2.4922,-.2076,-.6944;-1.6749,-.7222,-.3058;2.0119,-2.5491,-1.8252;-2.3614,.8145,-.5527;1.1289,-.0971,2.1065;1.0875,-.1419,3.0681;-4.812,-1.0686,.1953;-5.4513,-1.5353,-.3539;3.4706,-.6143,.7076;4.3673,-.7247,1.0436;-.4901,-1.3885,.2266;.2237,-1.6201,-.3975;-.0417,-.9853,.9966;.5676,2.101,.352;.737,1.5235,1.115;1.2204,1.8375,-.3178;-1.9936,2.1893,-.2329;-2.294,2.9697,-.708;-1.0204,2.2765,-.0384;-5.2186,-.9366,1.0583; 1.0398339 0.4072984 0.3683528 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= 3.48D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.659595484291 -688.659595484 1 6.864516743157e+02 -2.798766107805e+03 8.324413401562e+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. PT1322.600S Tue Aug 1 12:28:16 2023 -19.29631 -19.27999 -19.27983 -19.27929 -19.27708 -19.26853 -19.25431 -19.25177 -19.23361 -1.20247 -1.17744 -1.16732 -1.16380 -1.16152 -1.15581 -1.14392 -1.13835 -1.11980 -0.71710 -0.70865 -0.70451 -0.69026 -0.68518 -0.68138 -0.67800 -0.67024 -0.66742 -0.64740 -0.57973 -0.56960 -0.55787 -0.54718 -0.54159 -0.53872 -0.51651 -0.50966 -0.49429 -0.48149 -0.47247 -0.47169 -0.46836 -0.46171 -0.45681 -0.45208 -0.43087 -0.13037 -0.10628 -0.08874 -0.08244 -0.07975 -0.06410 -0.03446 -0.02313 -0.01884 -0.01370 -0.00930 -0.00439 -0.00051 0.00465 0.01719 0.02467 0.02481 0.03674 0.04137 0.04317 0.04995 0.05480 0.06244 0.06729 0.07601 0.07705 0.08500 0.09835 0.09940 0.10670 0.11271 0.11651 0.11828 0.12880 0.13015 0.13650 0.13961 0.14299 0.14783 0.15482 0.15733 0.16600 0.17708 0.18538 0.19187 0.19863 0.21453 0.22242 0.24327 0.26586 0.27563 0.29431 0.30748 0.32498 0.35989 0.37030 0.37766 0.38508 0.39033 0.39456 0.39772 0.41078 0.41902 0.42354 0.43790 0.44482 0.46385 0.48285 0.49848 0.50209 0.51891 0.52838 0.53399 0.55837 0.76409 0.77598 0.79064 0.81775 0.82073 0.82862 0.83558 0.84486 0.85175 0.85604 0.86163 0.86911 0.87775 0.88156 0.89281 0.91667 0.92366 0.93317 0.93623 0.94125 0.94802 0.95033 0.96375 0.97092 0.98270 0.99215 1.00295 1.09749 1.10625 1.11347 1.11549 1.12435 1.14132 1.14482 1.15640 1.17430 1.18596 1.20568 1.21553 1.22512 1.23418 1.24784 1.25439 1.27688 1.28920 1.29854 1.30839 1.32603 1.33850 1.34591 1.37419 1.37523 1.39307 1.40639 1.43202 1.44617 1.46481 1.47627 1.48553 1.51151 1.52473 1.53855 1.55586 1.56717 1.60651 1.61856 1.63501 1.65679 1.67269 1.73056 1.74952 1.79396 1.82915 1.84440 1.87175 1.88029 1.88823 1.89895 1.90764 1.93370 1.96327 2.03563 2.04536 2.05869 2.08566 2.10404 2.12562 2.14240 2.16455 2.18399 2.20797 2.22079 2.23045 2.28375 2.35839 2.36404 2.37257 2.38401 2.39245 2.43796 2.45400 2.46912 2.50821 2.51870 2.55412 2.59134 2.60304 2.63195 2.63883 2.65191 2.67345 2.73300 2.92138 2.93349 2.93864 2.94209 2.95474 2.99398 2.99880 3.00232 3.00739 3.01061 3.01334 3.03113 3.05357 3.05667 3.08004 3.12164 3.12799 3.15508 3.15840 3.16900 3.17256 3.19130 3.20969 3.21447 3.22621 3.25892 3.53319 3.53638 3.56029 3.56786 3.56873 3.57760 3.59296 3.60941 3.64619 3.70299 3.71630 3.72044 3.74651 3.75517 3.77120 3.79620 3.81269 3.81749 3.84126 4.79286 4.82840 4.84201 4.85124 4.87708 4.89664 4.90296 4.90910 4.92758 5.17141 5.20150 5.22356 5.26542 5.26912 5.30894 5.32295 5.36316 5.46999 5.48194 5.49523 5.50236 5.52818 5.56153 5.57218 5.61807 5.67812 5.73527 49.71011 49.74424 49.75077 49.75284 49.75782 49.77995 49.78701 49.80431 49.81767 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 -0.667745 0.337404 0.323998 0.519014 0.363204 0.335673 -0.655675 0.326283 -0.696512 0.502847 0.326112 0.498542 -0.711070 0.323382 -0.629088 0.317826 -0.652686 0.344011 -0.672897 0.375912 0.377877 -0.647316 0.333949 0.365043 -0.718125 0.318874 0.446323 0.314842 1.00000 0.2434 -2.1784 -0.6628 2.2900 20.0921 -46.0451 -38.0660 0.2761 -3.8402 -3.0018 41.4318 -24.7054 -16.7263 0.2761 -3.8402 -3.0018 -132.1919 -2.7470 20.2576 -7.8099 -65.1979 11.1313 28.5952 -4.8512 -37.9084 2.0033 -362.2685 -614.4288 -267.3061 307.3109 -47.4374 -100.3512 -2.5972 -27.5811 -12.1151 -326.4236 -304.6127 -146.6158 -46.1556 -13.9605 5.7846 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-176 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF159 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6595955 RMSD=1.905e-09 Dipole=-0.2131603,0.1191291,0.8672404 Quadrupole=14.5811431,3.9218777,-18.5030208,21.0694219,0.7082852,-2.0037583 PG=C01 [X(H19O9)] 0 -2.8755315163 -0.6588526142 -0.8376995492 0 -2.8537110058 -0.1667555498 0.0029652009 0 -3.6685582127 -0.3836703329 -1.3115813759 0 2.2985625051 2.4759088906 0.4953781908 0 -0.2969844469 -2.7335316378 0.3163752236 0 -2.5597357535 -2.3711114766 -0.0594174671 0 -2.1858434614 -0.312026607 1.8632198785 0 -2.2312575303 -1.2860793739 1.8629773007 0 1.3955875199 2.1792270835 0.2001386308 0 1.0630718613 1.3382534453 0.7159316613 0 -2.6302708621 -0.0066539027 2.6624199331 0 1.3543541967 2.0004050283 -0.8236092257 0 0.551629541 -2.3193666758 0.0592266058 0 1.2233979484 -3.0100685763 0.0697020406 0 3.7496939004 3.0475065596 0.9867047411 0 3.8788774033 3.876368726 1.4603250312 0 -2.1064380699 -2.8410902457 0.6679703905 0 -2.5479957699 -3.6901245019 0.7831196069 0 0.5575785156 0.1433355397 1.385123036 0 -0.3812959419 0.1307391259 1.6514664698 0 0.7199792901 -0.7241940035 0.9637565183 0 -0.2771165982 -0.6064369637 -2.0864732456 0 0.1249841652 -1.2965038688 -1.5329271427 0 -1.1997103077 -0.5447161578 -1.7878366261 0 1.2417773942 1.5358450984 -2.2016607408 0 1.1212386822 2.1008758411 -2.9705221736 0 0.6417105743 0.7442059349 -2.2776474428 0 4.621846555 2.6758596811 0.8172703333 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:-2.8755,-.6589,-.8377;-2.8537,-.1668,.003;-3.6686,-.3837,-1.3116;2.2986,2.4759,.4954;-.297,-2.7335,.3164;-2.5597,-2.3711,-.0594;-2.1858,-.312,1.8632;-2.2313,-1.2861,1.863;1.3956,2.1792,.2001;1.0631,1.3383,.7159;-2.6303,-.0067,2.6624;1.3544,2.0004,-.8236;.5516,-2.3194,.0592;1.2234,-3.0101,.0697;3.7497,3.0475,.9867;3.8789,3.8764,1.4603;-2.1064,-2.8411,.668;-2.548,-3.6901,.7831;.5576,.1433,1.3851;-.3813,.1307,1.6515;.72,-.7242,.9638;-.2771,-.6064,-2.0865;.125,-1.2965,-1.5329;-1.1997,-.5447,-1.7878;1.2418,1.5358,-2.2017;1.1212,2.1009,-2.9705;.6417,.7442,-2.2776;4.6218,2.6759,.8173; 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/ CONF159 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 45 591.2373597740 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) -0.0238619252 0.000000 0.974347 0.000000 0.963940 1.561749 0.000000 6.194762 5.811374 6.859215 0.000000 3.505009 3.636402 4.420362 5.822987 0.000000 1.907166 2.224747 2.597561 6.885090 2.322200 0.000000 2.809079 1.981842 3.504702 5.454674 3.438634 2.841859 0.000000 2.846429 2.258313 3.599722 6.045011 2.868538 2.231769 0.975111 0.000000 5.232042 4.857885 5.873612 0.995264 5.197452 6.034694 4.668922 5.284637 0.000000 4.681325 4.256120 5.428089 1.693913 4.311477 5.242641 3.820359 4.365254 1.041079 0.000000 3.568803 2.673623 4.124666 5.928962 4.287658 3.606111 0.964100 1.560529 5.200812 4.386157 0.000000 4.996377 4.804958 5.581360 1.690373 5.141657 5.917284 5.009929 5.556558 1.040066 1.701022 5.661972 0.000000 3.912444 4.029050 4.841076 5.122174 0.978674 3.114057 3.844160 3.473566 4.579243 3.751136 4.716964 4.481539 0.000000 4.811737 4.971086 5.721638 5.606525 1.564891 3.838885 4.703091 4.257067 5.193790 4.399002 5.531135 5.091169 0.963562 0.000000 7.807635 7.409736 8.490321 1.635209 7.088395 8.382404 6.876434 7.437715 2.629527 3.195748 7.269104 3.179829 6.315945 6.627012 0.000000 8.454063 7.987396 9.099186 2.321595 7.901723 9.099251 7.381451 8.009167 3.261148 3.863277 7.674106 3.887006 7.170829 7.510554 0.963336 0.000000 2.760563 2.855296 3.521045 6.906830 1.846432 0.977472 2.798408 1.965116 6.138944 5.245475 3.505176 6.135305 2.776344 3.387372 8.310923 9.031948 0.000000 3.452962 3.621634 4.071372 7.848050 2.489974 1.565184 3.565013 2.654402 7.095139 6.191035 4.136000 7.084634 3.465642 3.898057 9.224859 9.950634 0.963894 0.000000 4.167816 3.693699 5.040851 3.043611 3.185728 4.257557 2.821754 3.170044 2.500260 1.459853 3.437494 2.993669 2.796952 3.481035 4.333884 4.997221 4.064245 4.970152 0.000000 3.611179 2.986452 4.455375 3.744062 3.161269 3.732557 1.870100 2.339758 3.075706 2.102264 2.469573 3.554452 3.067344 3.865449 5.100443 5.675857 3.574234 4.477456 0.976003 0.000000 4.022090 3.742342 4.955036 3.598883 2.343236 3.809954 3.069645 3.135939 3.077241 2.105426 3.824199 3.319721 1.841492 2.505591 4.837915 5.602713 3.543639 4.416903 0.978024 1.554562 0.000000 2.883391 3.346328 3.485966 4.775033 3.209144 3.526100 4.396589 4.458558 3.973217 3.664887 5.333766 3.324477 2.867922 3.560629 6.245873 7.067362 3.990871 4.785455 3.648405 3.811361 3.211225 0.000000 3.145320 3.536654 3.908097 4.803079 2.379711 3.245571 4.224090 4.133298 4.086399 3.588777 5.182285 3.589442 1.939904 2.590606 6.193343 7.057612 3.494130 4.270634 3.282574 3.526146 2.629636 0.971746 0.000000 1.929809 2.466889 2.519517 5.155110 3.167576 2.858815 3.789039 3.865508 4.255289 3.864533 4.705401 3.732375 3.102937 3.924266 6.715560 7.475868 3.482309 4.280337 3.691768 3.599284 3.359864 0.971685 1.544338 0.000000 4.861000 4.953004 5.346791 3.045412 5.189978 5.857049 5.629074 6.045371 2.491232 2.929731 6.405571 1.458601 4.522231 5.081807 4.329023 5.083551 6.213123 7.112106 3.907970 4.410814 3.924273 2.628627 3.117151 3.234323 0.000000 5.304640 5.457472 5.645105 3.679566 6.015525 6.482498 6.334347 6.787740 3.183472 3.764959 7.088409 2.161868 5.389098 5.947701 4.844020 5.512654 6.933942 7.815932 4.808464 5.244219 4.860101 3.172772 3.821177 3.712776 0.961737 0.000000 4.051298 4.271887 4.558926 3.665191 4.439004 4.987485 5.124204 5.433303 2.960919 3.080901 5.972765 2.049420 3.854163 4.465757 5.061694 5.853386 5.392897 6.261454 3.712682 4.106193 3.559357 1.644697 2.232960 2.300449 0.996266 1.597052 0.000000 8.370777 8.039124 9.089749 2.353985 7.328527 8.821316 7.507737 7.984704 3.322084 3.803201 7.949444 3.718230 6.487957 6.666190 0.963057 1.551369 8.702232 9.588199 4.822283 5.674941 5.177489 6.573054 6.443979 7.144873 4.673162 5.189628 5.399193 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:2.5643,.9484,-1.3797;2.236,.1144,-1.7617;2.9641,1.455,-2.0958;-3.358,-.5319,-.3258;2.0425,-.3284,1.8425;3.4826,.1357,.0809;1.8687,-1.7711,-1.274;2.5509,-1.7825,-.5773;-2.4922,-.2076,-.6944;-1.6749,-.7222,-.3058;2.0119,-2.5491,-1.8252;-2.3614,.8145,-.5527;1.1289,-.0971,2.1065;1.0875,-.1419,3.0681;-4.812,-1.0686,.1953;-5.4513,-1.5353,-.3539;3.4706,-.6143,.7076;4.3673,-.7247,1.0436;-.4901,-1.3885,.2266;.2237,-1.6201,-.3975;-.0417,-.9853,.9966;.5676,2.101,.352;.737,1.5235,1.115;1.2204,1.8375,-.3178;-1.9936,2.1893,-.2329;-2.294,2.9697,-.708;-1.0204,2.2765,-.0384;-5.2186,-.9366,1.0583; 1.0398339 0.4072984 0.3683528 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= 2.20D-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= 565 565 565 565 565 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.667431706896 -688.685902310304 -0.018470603409 -688.685988486864 -0.000086176560 -688.686026433975 -0.000037947110 -688.686036377707 -0.000009943732 -688.686036511569 -0.000000133862 -688.686036541579 -0.000000030010 -688.686036543156 -0.000000001577 -688.686036543199 -0.000000000043 -688.686036543 9 6.863801883882e+02 -2.798783975388e+03 8.325042526077e+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. PT1106S Tue Aug 1 12:30:35 2023 -19.29696 -19.27991 -19.27851 -19.27826 -19.27593 -19.26788 -19.25492 -19.25229 -19.23419 -1.20232 -1.17535 -1.16651 -1.16178 -1.15962 -1.15422 -1.14338 -1.13772 -1.11919 -0.71670 -0.70667 -0.70399 -0.68930 -0.68335 -0.67932 -0.67602 -0.66957 -0.66690 -0.64685 -0.58001 -0.56929 -0.55760 -0.54672 -0.54154 -0.53862 -0.51674 -0.51095 -0.49501 -0.48105 -0.47302 -0.47165 -0.46785 -0.46182 -0.45799 -0.45327 -0.43206 -0.13070 -0.10730 -0.08968 -0.08351 -0.08047 -0.06521 -0.03576 -0.02448 -0.01982 -0.01459 -0.00983 -0.00482 -0.00043 0.00373 0.01602 0.02338 0.02354 0.03545 0.03990 0.04074 0.04806 0.05307 0.06079 0.06562 0.07330 0.07514 0.08254 0.09515 0.09596 0.10332 0.10852 0.11288 0.11428 0.12331 0.12788 0.13339 0.13486 0.14010 0.14274 0.15063 0.15270 0.16235 0.16816 0.18065 0.18737 0.19457 0.20982 0.21124 0.23445 0.25219 0.25929 0.27797 0.29335 0.29789 0.33367 0.34926 0.35407 0.35866 0.36260 0.36520 0.37143 0.37897 0.38537 0.38787 0.39343 0.41143 0.43135 0.43586 0.44309 0.45523 0.46010 0.47186 0.47870 0.48674 0.49369 0.50024 0.50828 0.51982 0.52755 0.52947 0.55205 0.55504 0.56297 0.59212 0.59582 0.60096 0.61008 0.61522 0.61921 0.63019 0.65369 0.65580 0.67678 0.68372 0.69219 0.70978 0.71748 0.72160 0.72620 0.73218 0.74112 0.74520 0.75645 0.75718 0.75840 0.77301 0.77700 0.78628 0.79135 0.79650 0.80601 0.82132 0.82301 0.83296 0.84176 0.84617 0.85502 0.86205 0.86356 0.88483 0.88567 0.88735 0.89928 0.91258 0.91615 0.92088 0.92336 0.93155 0.93859 0.96211 0.96682 0.97700 0.98525 0.98834 1.00212 1.01022 1.01367 1.02864 1.03043 1.04184 1.04883 1.05470 1.05692 1.06843 1.07111 1.08202 1.09973 1.11410 1.12315 1.12776 1.12888 1.13620 1.15524 1.16249 1.16676 1.18552 1.19650 1.20185 1.21247 1.22960 1.23775 1.25203 1.26375 1.27991 1.28862 1.30323 1.31072 1.32784 1.33038 1.34833 1.36657 1.37075 1.37178 1.38473 1.38824 1.40244 1.41727 1.43302 1.43405 1.46647 1.47380 1.48119 1.50740 1.51451 1.53159 1.55064 1.55704 1.57118 1.57867 1.61146 1.63043 1.64837 1.66073 1.67288 1.69755 1.75094 1.78911 1.81054 1.83212 1.86639 1.89121 1.90005 1.91845 1.93204 1.99561 2.02807 2.04821 2.08872 2.10156 2.11332 2.12746 2.17550 2.54437 2.55856 2.56061 2.57443 2.59869 2.61957 2.63787 2.64399 2.65264 2.66193 2.70107 2.71876 2.75260 2.79458 2.81773 2.83502 2.83957 2.84970 2.90490 2.92796 2.95193 2.99940 3.00489 3.02782 3.03215 3.04339 3.05403 3.07750 3.10621 3.11145 3.11364 3.14102 3.14499 3.15773 3.16301 3.18567 3.19212 3.19604 3.20415 3.21923 3.22421 3.23813 3.24751 3.25176 3.26533 3.27263 3.28543 3.28974 3.29906 3.31583 3.33241 3.33584 3.35203 3.35698 3.36201 3.36380 3.39235 3.39789 3.40526 3.40836 3.42071 3.44393 3.45243 3.55180 3.55904 3.64597 3.65917 3.67156 3.70056 3.72884 3.74483 3.80797 3.83088 3.85178 3.86543 3.86962 3.88147 3.88630 3.90131 3.92248 3.93773 3.94683 3.95562 3.96341 3.97811 3.98930 4.00551 4.01232 4.03464 4.03802 4.08516 4.09744 4.12172 4.19116 4.20101 4.22082 4.24734 4.25029 4.28243 4.28705 4.30634 4.31727 4.44139 4.46404 4.47551 4.48015 4.50008 4.51036 4.55708 4.58725 4.61506 4.64680 4.66366 4.66856 4.67935 4.68375 4.68663 4.73239 4.75462 4.78253 4.83301 4.84850 4.92935 4.94885 4.96456 4.97007 4.99138 4.99632 5.01005 5.01844 5.03468 5.05423 5.06453 5.08417 5.08577 5.09088 5.10503 5.10624 5.11266 5.12285 5.13412 5.13856 5.14859 5.15133 5.15738 5.16667 5.17883 5.18705 5.20247 5.21060 5.23035 5.23665 5.26727 5.26952 5.28044 5.28844 5.31009 5.32526 5.33843 5.34398 5.35240 5.36931 5.38004 5.38421 5.39842 5.41023 5.42524 5.42900 5.43509 5.44138 5.44950 5.46085 5.46375 5.48159 5.49166 5.50079 5.50822 5.52880 5.55945 5.60136 5.63156 5.63453 5.63911 5.64481 5.64739 5.65630 5.66688 5.68668 5.68978 5.70759 5.71685 5.74001 6.55561 6.61873 6.80953 6.81392 6.82035 6.83534 6.84681 6.85081 6.87169 6.87501 6.89312 6.90123 6.91120 6.93071 6.94298 6.95603 6.97007 7.00284 7.01916 14.18613 14.20061 14.21653 14.22029 14.23157 14.23568 14.23974 14.24704 14.25617 14.26344 14.27161 14.27602 14.29142 14.29512 14.29648 14.30327 14.31439 14.31546 14.32414 14.33480 14.34029 14.35070 14.37203 14.37643 14.38256 14.39534 14.44040 14.53717 14.54580 14.55245 14.55310 14.55817 14.56433 14.56565 14.58315 14.70321 14.75000 14.90417 14.91122 14.91815 14.92268 14.92850 14.94569 14.95017 14.98181 49.83208 49.85018 49.86064 49.86712 49.87357 49.91139 49.93488 49.94232 49.95272 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 -0.606353 0.327794 0.283278 0.501865 0.370810 0.332799 -0.605242 0.317643 -0.801282 0.618689 0.287788 0.566908 -0.647893 0.284938 -0.497133 0.253383 -0.604339 0.296248 -0.722068 0.378644 0.368600 -0.661528 0.316988 0.355566 -0.711681 0.253703 0.492040 0.249831 1.00000 0.0497 -2.1064 -0.6420 2.2026 18.9928 -45.5411 -38.0587 0.3463 -3.6247 -2.8191 40.5284 -24.0054 -16.5230 0.3463 -3.6247 -2.8191 -130.4359 -1.7264 19.8721 -7.8286 -63.3371 10.7458 27.4234 -4.9534 -37.0921 1.3470 -403.7778 -611.0303 -268.3868 298.5512 -42.1989 -97.7836 -1.9524 -27.1365 -11.1539 -326.8750 -305.8312 -146.3295 -45.7282 -13.8489 5.6285 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-176 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF159 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6860365 RMSD=5.361e-09 Dipole=-0.1518713,0.1641385,0.837224 Quadrupole=14.112021,3.8641135,-17.9761345,20.6847315,0.6882455,-1.8612121 PG=C01 [X(H19O9)] 0 -2.8755315163 -0.6588526142 -0.8376995492 0 -2.8537110058 -0.1667555498 0.0029652009 0 -3.6685582127 -0.3836703329 -1.3115813759 0 2.2985625051 2.4759088906 0.4953781908 0 -0.2969844469 -2.7335316378 0.3163752236 0 -2.5597357535 -2.3711114766 -0.0594174671 0 -2.1858434614 -0.312026607 1.8632198785 0 -2.2312575303 -1.2860793739 1.8629773007 0 1.3955875199 2.1792270835 0.2001386308 0 1.0630718613 1.3382534453 0.7159316613 0 -2.6302708621 -0.0066539027 2.6624199331 0 1.3543541967 2.0004050283 -0.8236092257 0 0.551629541 -2.3193666758 0.0592266058 0 1.2233979484 -3.0100685763 0.0697020406 0 3.7496939004 3.0475065596 0.9867047411 0 3.8788774033 3.876368726 1.4603250312 0 -2.1064380699 -2.8410902457 0.6679703905 0 -2.5479957699 -3.6901245019 0.7831196069 0 0.5575785156 0.1433355397 1.385123036 0 -0.3812959419 0.1307391259 1.6514664698 0 0.7199792901 -0.7241940035 0.9637565183 0 -0.2771165982 -0.6064369637 -2.0864732456 0 0.1249841652 -1.2965038688 -1.5329271427 0 -1.1997103077 -0.5447161578 -1.7878366261 0 1.2417773942 1.5358450984 -2.2016607408 0 1.1212386822 2.1008758411 -2.9705221736 0 0.6417105743 0.7442059349 -2.2776474428 0 4.621846555 2.6758596811 0.8172703333