Gaussian 16 GINC-CIBELES2-166 LAMSABHI Optimization basicity/ CONF174 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:.2135,-2.994,3.3789;.4616,-3.9179,3.4585;.3487,-2.6044,4.2453;2.7403,.4785,.8395;-2.9449,1.7549,.6765;-2.3106,-1.8036,-.4071;-2.9984,1.5676,-2.5045;-3.1525,2.3728,-3.0027;1.7717,.4721,1.0737;1.3506,-.5175,1.0936;-2.217,1.1422,-2.8886;1.2341,1.0574,.4086;-2.3405,1.3815,.0306;-2.7088,1.5715,-.8705;4.3111,.548,.4162;4.9566,.0203,.8925;-1.5802,-1.1813,-.3573;-1.9586,-.3205,-.0665;.7236,-1.7275,1.0534;.565,-2.1704,1.9158;-.135,-1.6544,.5908;-.5393,.1149,-2.641;-.8466,-.5626,-2.0133;-.0724,-.3415,-3.3446;.4036,1.806,-.5399;-.5014,1.9135,-.1986;.2892,1.3427,-1.3876;4.705,1.4167,.2997; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228764/Gau-562.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228764/" 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/ CONF174 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 4 4 5 6 7 7 7 9 9 10 11 12 13 13 13 15 15 17 17 17 19 19 22 22 22 25 25 2 3 20 9 15 13 17 8 11 14 10 12 19 22 25 14 18 26 16 28 18 21 23 20 21 23 24 27 26 27 0.96 0.9595 1.7153 0.9965 1.6284 0.9603 0.9608 0.9593 0.9691 1.6594 1.0757 1.0363 1.3634 1.9827 1.4662 0.9918 1.747 1.9281 0.9603 0.9609 0.9842 1.792 1.9139 0.9824 0.9781 0.9734 0.9599 1.9403 0.9732 0.9728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 8 8 11 4 4 10 7 5 5 5 14 14 18 7 4 4 16 6 6 6 18 18 21 13 10 10 20 11 11 11 23 23 24 17 12 12 26 13 22 1 1 1 7 7 7 9 9 9 11 13 13 13 13 13 13 14 15 15 15 17 17 17 17 17 17 18 19 19 19 22 22 22 22 22 22 23 25 25 25 26 27 3 20 20 11 14 14 10 12 12 22 14 18 26 18 26 26 13 16 28 28 18 21 23 21 23 23 17 20 21 21 23 24 27 24 27 27 22 26 27 27 25 25 106.2323 118.6812 123.1167 106.9833 122.5137 104.5102 113.0023 110.472 109.1718 149.3433 107.6306 123.6345 124.9624 102.5533 101.1454 93.0793 163.5231 119.7389 117.7436 106.3472 106.8298 117.9998 117.1209 112.62 96.9063 103.5338 162.2732 116.6438 110.5683 107.8886 100.0215 124.5047 96.5549 107.1738 99.1251 124.5173 154.6857 110.8755 112.7758 104.4083 153.922 156.1338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 9 9 1 17 9 9 9 1 17 4 10 12 20 21 4 10 12 20 21 15 19 25 19 19 15 19 25 19 19 24 5 6 5 12 24 5 6 5 12 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.8661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.4401 175.8515 179.2053 168.0419 177.5685 177.6295 180.1122 183.5557 181.5312 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 2 3 3 10 10 12 12 8 14 8 11 4 4 12 12 4 4 10 10 7 7 7 5 18 26 5 14 26 5 14 18 6 21 23 6 6 18 18 23 23 6 18 21 11 24 27 11 23 24 12 27 12 26 1 1 1 1 9 9 9 9 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 25 25 25 25 19 19 19 19 15 15 15 15 11 11 14 14 19 19 19 19 25 25 25 25 22 22 22 14 14 14 18 18 18 26 26 26 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 26 26 27 27 10 21 10 21 16 28 16 28 22 22 13 13 20 21 20 21 26 27 26 27 23 24 27 7 7 7 17 17 17 25 25 25 13 13 13 10 20 10 20 10 20 22 22 22 17 17 17 25 25 25 13 13 22 22 -130.8817 104.1357 7.6712 -117.3114 -54.0105 174.0162 -176.3636 51.663 142.012 10.7448 -137.7069 -16.1892 102.1287 -135.0481 -135.2916 -12.4685 -169.8265 74.6384 65.9061 -49.629 45.1191 164.1532 -55.3912 -166.5956 -34.8218 60.9151 177.6355 56.2479 -45.8919 165.9854 -73.0546 30.3864 -131.1793 97.7199 -10.089 -168.0927 -40.9258 -41.5627 85.6043 59.9602 -172.8728 130.1179 17.1813 -98.1372 -60.6932 168.2574 37.69 69.1812 -32.114 -150.3704 -90.3387 31.3805 87.3419 -33.1151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 581.4922403615 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= 3.41D-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 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00073 0.00091 0.00139 0.00211 0.00316 0.00435 0.00609 0.00684 0.00784 0.00887 0.00934 0.01003 0.01199 0.01252 0.01618 0.01786 0.01862 0.02169 0.02212 0.02583 0.03212 0.03595 0.03680 0.04258 0.04420 0.04625 0.04719 0.05401 0.05777 0.06131 0.06352 0.06502 0.06619 0.07146 0.07321 0.07794 0.08081 0.08390 0.08456 0.08910 0.09344 0.09785 0.10187 0.10560 0.11332 0.12183 0.12551 0.13706 0.14052 0.14618 0.15060 0.15831 0.15964 0.16115 0.17371 0.17955 0.18431 0.19758 0.33564 0.38501 0.46550 0.47269 0.48003 0.49093 0.49828 0.49968 0.50664 0.50887 0.52715 0.55047 0.55345 0.55398 0.55450 0.55525 0.55639 0.56786 0.58264 -3.65510262e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 1.82010 1.81970 3.31155 1.87750 3.10754 1.82023 1.82192 1.81749 1.83776 3.22709 1.98335 1.96674 2.71580 3.67114 2.76843 1.86928 3.38551 3.56045 1.81976 1.82069 1.86071 3.48498 3.54848 1.85189 1.84603 1.84944 1.82039 3.57269 1.84661 1.84525 1.85943 2.16374 2.23446 1.88852 2.30964 1.90252 1.98417 1.97310 1.89101 2.57540 1.88277 2.18373 2.16082 1.79902 1.75853 1.61061 2.74598 2.24849 2.15283 1.87021 1.85980 2.05679 2.05496 1.97886 1.73434 1.75651 2.80929 2.11150 1.98349 1.89869 1.78531 2.14339 1.63796 1.87643 1.75464 2.19651 2.67660 1.96352 2.00115 1.82499 2.72275 2.73964 3.21495 3.02059 3.02491 3.16558 2.89908 3.12238 3.06114 3.11265 3.17682 3.21945 -2.09197 1.83044 0.77978 -1.58100 1.02622 -2.29305 -1.17626 1.78766 2.89763 0.28551 -2.67239 -0.23712 1.43541 -2.55440 -2.66458 -0.37120 -2.83124 1.40474 1.24072 -0.80649 0.70712 2.80944 -1.06726 -3.02159 -0.68176 0.97486 -3.04818 1.08353 -0.68966 2.89101 -1.29407 0.51708 -2.40288 1.58945 -0.26018 -2.87429 -0.46210 -0.64533 1.76687 1.14946 -2.72153 2.32275 0.32605 -1.70062 -1.06002 2.94450 0.62138 1.29023 -0.51215 -2.62041 -1.65374 0.52867 1.55128 -0.60709 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00004 0.00014 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00007 -0.00003 -0.00029 0.00009 0.00001 0.00015 0.00005 -0.00001 -0.00001 -0.00002 -0.00004 -0.00026 -0.00000 -0.00000 0.00000 -0.00001 -0.00007 -0.00001 -0.00001 0.00005 -0.00004 0.00005 -0.00004 -0.00015 -0.00006 0.00015 0.00004 -0.00002 0.00005 -0.00005 -0.00002 0.00022 -0.00006 0.00001 -0.00013 0.00008 0.00004 0.00029 -0.00005 0.00002 0.00019 -0.00013 0.00001 0.00005 -0.00017 0.00008 -0.00008 0.00016 0.00001 0.00008 -0.00008 0.00006 0.00005 -0.00007 -0.00002 -0.00004 0.00003 0.00016 0.00009 -0.00021 0.00002 -0.00003 -0.00010 -0.00006 -0.00007 -0.00013 -0.00044 -0.00004 0.00013 -0.00008 -0.00004 0.00010 -0.00002 0.00047 0.00035 -0.00136 0.00068 -0.00153 0.00051 -0.00024 0.00013 0.00007 -0.00036 -0.00036 -0.00025 -0.00023 -0.00012 0.00056 0.00034 0.00039 0.00017 -0.00003 0.00005 0.00002 0.00051 0.00042 0.00028 -0.00100 -0.00086 -0.00084 0.00012 0.00019 0.00011 0.00093 0.00065 0.00081 0.00008 0.00010 0.00028 0.00030 0.00026 0.00028 -0.00051 -0.00051 -0.00049 0.00028 0.00030 0.00034 0.00025 0.00016 0.00017 -0.00024 0.00003 -0.00021 -0.00041 -0.00000 -0.00000 -0.00005 -0.00001 0.00009 -0.00000 -0.00000 -0.00000 0.00000 0.00004 0.00001 0.00002 -0.00001 -0.00007 -0.00007 0.00000 0.00000 0.00010 0.00001 0.00001 -0.00000 0.00003 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00000 -0.00003 -0.00001 -0.00003 -0.00006 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00007 0.00003 0.00001 0.00004 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 -0.00006 -0.00001 -0.00002 -0.00000 -0.00003 0.00003 0.00004 0.00001 -0.00003 0.00000 0.00000 0.00004 -0.00006 -0.00001 0.00003 0.00007 -0.00000 0.00006 0.00016 0.00004 -0.00011 0.00001 0.00004 0.00001 -0.00006 0.00004 0.00005 -0.00025 -0.00024 -0.00046 -0.00051 -0.00039 -0.00044 -0.00015 -0.00008 0.00014 0.00007 0.00033 0.00022 0.00020 0.00009 -0.00012 -0.00009 -0.00000 0.00003 0.00008 0.00011 0.00007 -0.00004 -0.00002 -0.00004 -0.00012 -0.00013 -0.00013 -0.00005 -0.00005 -0.00005 0.00014 0.00009 0.00013 -0.00001 -0.00016 0.00000 -0.00015 -0.00003 -0.00017 0.00000 0.00001 0.00004 -0.00006 -0.00004 -0.00003 0.00010 0.00010 0.00006 0.00007 0.00008 -0.00014 -0.00012 -0.00002 -0.00002 -0.00007 -0.00005 0.00024 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00005 -0.00005 -0.00037 0.00001 0.00001 0.00016 0.00014 -0.00000 -0.00001 -0.00003 -0.00001 -0.00025 0.00000 -0.00001 -0.00000 -0.00001 -0.00009 -0.00001 -0.00001 0.00006 -0.00005 0.00001 -0.00004 -0.00019 -0.00007 0.00012 -0.00002 -0.00005 0.00006 -0.00006 -0.00001 0.00022 -0.00005 0.00002 -0.00015 0.00008 0.00007 0.00022 -0.00002 0.00003 0.00023 -0.00014 -0.00001 0.00002 -0.00018 0.00010 -0.00014 0.00015 -0.00001 0.00008 -0.00012 0.00008 0.00009 -0.00006 -0.00005 -0.00003 0.00003 0.00020 0.00003 -0.00022 0.00005 0.00004 -0.00010 0.00000 0.00009 -0.00009 -0.00055 -0.00004 0.00016 -0.00008 -0.00011 0.00014 0.00003 0.00022 0.00011 -0.00181 0.00018 -0.00192 0.00008 -0.00040 0.00004 0.00022 -0.00030 -0.00003 -0.00003 -0.00003 -0.00003 0.00044 0.00025 0.00039 0.00020 0.00005 0.00016 0.00008 0.00048 0.00040 0.00024 -0.00113 -0.00099 -0.00097 0.00007 0.00014 0.00006 0.00107 0.00074 0.00094 0.00007 -0.00006 0.00028 0.00016 0.00023 0.00010 -0.00051 -0.00050 -0.00045 0.00022 0.00026 0.00031 0.00035 0.00027 0.00023 -0.00018 0.00011 -0.00035 -0.00053 1.82009 1.81968 3.31148 1.87745 3.10777 1.82023 1.82190 1.81748 1.83778 3.22711 1.98336 1.96669 2.71576 3.67077 2.76844 1.86929 3.38567 3.56060 1.81976 1.82069 1.86069 3.48497 3.54823 1.85189 1.84602 1.84944 1.82037 3.57261 1.84660 1.84524 1.85949 2.16369 2.23447 1.88847 2.30946 1.90246 1.98429 1.97308 1.89097 2.57546 1.88271 2.18372 2.16103 1.79898 1.75855 1.61047 2.74606 2.24856 2.15305 1.87019 1.85983 2.05702 2.05482 1.97885 1.73437 1.75633 2.80939 2.11136 1.98363 1.89869 1.78539 2.14328 1.63804 1.87652 1.75458 2.19646 2.67657 1.96355 2.00134 1.82502 2.72253 2.73969 3.21499 3.02049 3.02491 3.16568 2.89898 3.12184 3.06111 3.11281 3.17674 3.21934 -2.09183 1.83047 0.78000 -1.58089 1.02440 -2.29287 -1.17818 1.78773 2.89724 0.28556 -2.67217 -0.23742 1.43538 -2.55443 -2.66460 -0.37123 -2.83080 1.40499 1.24110 -0.80629 0.70717 2.80960 -1.06717 -3.02112 -0.68136 0.97510 -3.04931 1.08253 -0.69063 2.89108 -1.29394 0.51714 -2.40181 1.59019 -0.25924 -2.87422 -0.46215 -0.64505 1.76702 1.14969 -2.72143 2.32225 0.32555 -1.70106 -1.05980 2.94476 0.62168 1.29058 -0.51189 -2.62017 -1.65391 0.52878 1.55093 -0.60762 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.001395 0.000334 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.685166e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 4 4 5 6 7 7 7 9 9 10 11 12 13 13 13 15 15 17 17 17 19 19 22 22 22 25 25 2 3 20 9 15 13 17 8 11 14 10 12 19 22 25 14 18 26 16 28 18 21 23 20 21 23 24 27 26 27 0.9632 0.9629 1.7524 0.9935 1.6444 0.9632 0.9641 0.9618 0.9725 1.7077 1.0495 1.0408 1.4371 1.9427 1.465 0.9892 1.7915 1.8841 0.963 0.9635 0.9846 1.8442 1.8778 0.98 0.9769 0.9787 0.9633 1.8906 0.9772 0.9765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 8 8 11 4 4 10 7 5 5 5 14 14 18 7 4 4 16 6 6 6 18 18 21 13 10 10 20 11 11 11 23 23 24 17 12 12 26 13 22 1 1 1 7 7 7 9 9 9 11 13 13 13 13 13 13 14 15 15 15 17 17 17 17 17 17 18 19 19 19 22 22 22 22 22 22 23 25 25 25 26 27 3 20 20 11 14 14 10 12 12 22 14 18 26 18 26 26 13 16 28 28 18 21 23 21 23 23 17 20 21 21 23 24 27 24 27 27 22 26 27 27 25 25 106.5372 123.9731 128.0249 108.204 132.3329 109.0065 113.6848 113.0501 108.3471 147.5596 107.8748 125.1183 123.8057 103.0764 100.7566 92.2812 157.3332 128.8288 123.3479 107.155 106.5587 117.8453 117.7404 113.3805 99.3706 100.6405 160.9606 120.9802 113.6454 108.7872 102.2909 122.8074 93.8483 107.5117 100.5334 125.8509 153.3577 112.5013 114.6572 104.5643 156.0019 156.9698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 9 9 9 1 17 9 9 9 1 4 10 12 20 21 4 10 12 20 15 19 25 19 19 15 19 25 19 24 5 6 5 12 24 5 6 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 184.203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.0671 173.3144 181.3746 166.105 178.8995 175.3906 178.3416 182.0182 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 3 3 10 10 12 12 8 14 8 11 4 4 12 12 4 4 10 10 7 7 7 5 18 26 5 14 26 5 14 18 6 21 23 6 6 18 18 23 23 6 18 21 11 24 27 11 23 24 12 27 12 1 1 1 1 9 9 9 9 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 25 25 25 19 19 19 19 15 15 15 15 11 11 14 14 19 19 19 19 25 25 25 25 22 22 22 14 14 14 18 18 18 26 26 26 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 26 26 27 10 21 10 21 16 28 16 28 22 22 13 13 20 21 20 21 26 27 26 27 23 24 27 7 7 7 17 17 17 25 25 25 13 13 13 10 20 10 20 10 20 22 22 22 17 17 17 25 25 25 13 13 22 -119.8612 104.8763 44.6779 -90.5846 58.798 -131.3821 -67.3948 102.4251 166.0222 16.3588 -153.1166 -13.5859 82.2431 -146.3564 -152.6689 -21.2684 -162.2181 80.4858 71.0878 -46.2084 40.5149 160.969 -61.1494 -173.1246 -39.062 55.8555 -174.6481 62.0815 -39.5145 165.6428 -74.145 29.6263 -137.675 91.0685 -14.9071 -164.6847 -26.4761 -36.9746 101.234 65.8592 -155.9322 133.084 18.6813 -97.4381 -60.7348 168.7072 35.6023 73.9248 -29.3442 -150.1382 -94.7521 30.2904 88.882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0232066188 0 0 0 0 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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3.264148 4.046024 0.000000 9.326344 10.008416 9.816228 7.472766 3.926236 4.969411 0.961772 0.000000 4.624567 5.333463 5.007113 0.993528 4.888759 4.996807 6.017304 6.800709 0.000000 3.700676 4.392319 4.187648 1.710671 4.914789 4.290771 5.993691 6.853010 1.049544 0.000000 8.065007 8.691515 8.639487 6.265558 3.784032 3.894496 0.972503 1.566895 5.627335 5.576616 0.000000 5.338963 6.069223 5.757878 1.697049 4.241488 4.700778 5.101574 5.840413 1.040754 1.694808 4.718626 0.000000 6.553571 7.386880 6.843397 5.269217 0.963227 3.273237 2.648065 3.437334 4.359650 4.341135 2.989403 3.634907 0.000000 7.322674 8.109982 7.679041 5.882611 1.578352 3.504228 1.707703 2.460364 5.034939 5.032894 2.223452 4.203141 0.989183 0.000000 6.033699 6.467231 6.432783 1.644438 7.397202 7.349443 8.104059 8.770467 2.636212 3.221338 7.553250 3.208719 6.840586 7.391995 0.000000 6.481279 6.806823 6.969800 2.370076 8.051191 7.726093 8.432400 9.069098 3.342238 3.798153 7.794634 3.810372 7.419956 7.890333 0.962976 0.000000 4.738180 5.371283 5.302183 4.934844 3.458738 0.964116 3.735557 4.691917 4.096719 3.463542 3.489716 3.748156 2.741200 3.069423 6.461693 6.855063 0.000000 5.223508 5.960846 5.657461 4.983804 2.474433 1.562099 3.243109 4.197600 4.068088 3.629562 3.210768 3.589264 1.791533 2.233825 6.579028 7.064979 0.984648 0.000000 2.731947 3.358325 3.418459 3.061718 5.135597 3.420276 6.050733 6.975876 2.480297 1.437141 5.620672 2.906379 4.532949 5.182081 4.393263 4.812146 2.800474 3.285444 0.000000 1.752395 2.425880 2.465178 3.652877 5.666668 3.801630 6.845041 7.788274 3.134201 2.115566 6.471182 3.721232 5.173714 5.887022 4.863810 5.307870 3.372438 3.867765 0.979976 0.000000 3.181666 3.827580 3.838738 3.696094 4.491964 2.447742 5.284417 6.229850 2.963610 2.036127 4.904707 3.084669 3.856422 4.448239 5.140396 5.553348 1.844172 2.410745 0.976878 1.590993 0.000000 6.779474 7.305180 7.475349 4.914453 4.466647 3.417703 2.812233 3.500155 4.409005 4.224158 1.942681 3.654292 3.507193 3.240584 6.099329 6.226785 2.787310 2.968740 4.198651 5.110212 3.640137 0.000000 5.994261 6.518596 6.689875 4.858659 4.193886 2.478087 3.042932 3.877296 4.241992 3.851083 2.353995 3.629049 3.253487 3.151459 6.170386 6.363713 1.877777 2.257801 3.553371 4.394439 2.864586 0.978681 0.000000 7.096538 7.516371 7.868105 5.260851 5.426209 3.962110 3.538340 4.103812 4.896789 4.668518 2.594201 4.229753 4.466800 4.175326 6.264826 6.245750 3.428491 3.790293 4.560025 5.455478 4.089514 0.963307 1.566249 0.000000 6.393117 7.134495 6.841550 3.078216 3.519822 4.490862 3.813872 4.468208 2.501362 2.949252 3.466555 1.464990 2.805124 3.108291 4.405665 4.875090 3.555697 3.199606 3.816079 4.712406 3.637025 2.815266 3.039866 3.538124 0.000000 6.426415 7.230363 6.798664 3.740476 2.548948 4.113160 3.316414 4.013238 2.986628 3.307840 3.202678 2.048615 1.884110 2.285615 5.187793 5.736234 3.246435 2.651071 4.004514 4.825478 3.652537 3.011070 3.082560 3.884489 0.977186 0.000000 6.542461 7.207727 7.099614 3.535075 3.847344 4.161692 3.351806 4.012670 3.031106 3.253681 2.800237 2.072020 2.982739 3.051167 4.777087 5.085853 3.261131 3.076170 3.852282 4.808230 3.561256 1.890587 2.282243 2.575961 0.976466 1.545404 0.000000 6.588403 7.036379 6.877486 2.318269 7.882736 8.141313 8.788510 9.427705 3.248679 3.931956 8.291076 3.830147 7.409007 7.996508 0.963470 1.550135 7.247507 7.289594 5.160801 5.553062 5.922860 6.939374 7.027468 7.148045 5.009390 5.742979 5.492255 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 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= 3.56D-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= 314 314 314 314 314 MxSgAt= 28 MxSgA2= 28. 1 -1.29277355e+00 -1.08490632e-01 2.91076629e-02 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 -0.000075834 0.001657906 -0.003219511 0.000441959 -0.004007011 0.000505794 -0.000165004 0.001603828 0.003956741 -0.001098385 0.000057685 0.000388304 -0.001668479 0.001199349 0.002327319 -0.002426496 -0.002221412 -0.000103472 -0.000293383 -0.000921674 0.002346692 -0.001592744 0.002697527 -0.002477568 0.001135881 0.000747423 0.000485285 0.000924574 0.001928974 -0.000194420 0.003374932 -0.001639151 -0.002135007 0.001254483 -0.000901780 0.000937715 0.003372079 -0.000795349 0.000061794 -0.001693278 0.000736743 -0.000443285 -0.002729231 -0.000318062 -0.000353714 0.003102757 -0.002430758 0.001169627 0.003749753 0.000494828 -0.001696205 -0.001553210 0.001458677 0.000867455 0.000298318 -0.001460649 0.000213691 -0.000395518 -0.000803002 0.000342395 -0.001859241 -0.000424444 -0.001123274 -0.001481577 0.004524438 0.002109902 -0.000850878 -0.003376087 0.002277364 0.001614017 -0.001357527 -0.003019067 0.000449637 0.000839542 0.000132981 -0.003004355 0.000571805 0.000676400 -0.000751869 -0.000888688 -0.003019839 0.001921090 0.003026872 -0.001014096 0.004524438 0.001840486 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.657411297254 -688.657411938255 -0.000000641001 -688.657411938600 -0.000000000344 -688.657411947347 -0.000000008747 -688.657411947704 -0.000000000357 -688.657411947738 -0.000000000035 -688.657411948 6 6.864501146437e+02 -2.770180555198e+03 8.183323632589e+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) PT10957.200S Tue Aug 1 12:15:46 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 -0.599155 0.301866 0.299931 0.478955 0.336099 0.316241 -0.605830 0.301876 -0.681093 0.485008 0.337881 0.479360 -0.738774 0.400698 -0.594941 0.308716 -0.677447 0.369799 -0.748398 0.469075 0.396401 -0.668008 0.332922 0.326732 -0.602360 0.328367 0.341521 0.304558 1.00000 -19.29275 -19.27964 -19.27026 -19.26697 -19.26348 -19.26245 -19.25333 -19.24832 -19.24716 -1.19926 -1.16755 -1.16531 -1.15485 -1.15242 -1.15059 -1.14052 -1.13278 -1.13059 -0.71662 -0.69893 -0.69181 -0.68976 -0.67878 -0.67565 -0.67338 -0.66945 -0.66107 -0.65784 -0.57733 -0.56823 -0.55129 -0.53849 -0.53633 -0.52651 -0.51774 -0.50231 -0.49443 -0.47160 -0.47016 -0.46433 -0.46081 -0.45501 -0.45295 -0.44924 -0.44115 -0.12261 -0.10383 -0.09457 -0.07848 -0.07243 -0.05602 -0.04046 -0.02101 -0.02047 -0.01312 -0.00653 -0.00129 0.00618 0.00984 0.01540 0.01964 0.02504 0.03796 0.04185 0.04640 0.04911 0.05402 0.06380 0.06573 0.08073 0.08174 0.08675 0.09155 0.09882 0.10102 0.10911 0.11263 0.11967 0.12498 0.12911 0.13299 0.13848 0.14516 0.14940 0.15862 0.16233 0.16974 0.17669 0.19124 0.20136 0.21423 0.21619 0.22190 0.23729 0.25076 0.27746 0.29464 0.31403 0.33027 0.34906 0.36733 0.37515 0.38044 0.38957 0.39946 0.40900 0.41850 0.42557 0.44017 0.45069 0.45447 0.46629 0.48051 0.49008 0.50390 0.50861 0.52454 0.54105 0.56411 0.77190 0.79031 0.79660 0.80160 0.81234 0.82782 0.84054 0.85162 0.85345 0.85473 0.86872 0.88020 0.88892 0.89369 0.90408 0.91090 0.92326 0.93077 0.93217 0.93993 0.94754 0.95461 0.95598 0.97085 0.98444 1.00164 1.03224 1.09268 1.11311 1.11484 1.11860 1.12268 1.12942 1.14790 1.15971 1.16762 1.18449 1.19362 1.20673 1.21726 1.22919 1.25060 1.25967 1.27423 1.29488 1.30407 1.31012 1.31942 1.32802 1.35367 1.37002 1.38440 1.39813 1.40743 1.41942 1.43171 1.44244 1.45847 1.46278 1.49755 1.51004 1.52011 1.56323 1.57926 1.58454 1.59054 1.59543 1.66302 1.68514 1.72376 1.75551 1.79855 1.83258 1.84196 1.85255 1.88964 1.90292 1.90485 1.92614 1.94368 1.94613 1.97202 2.07056 2.08712 2.10825 2.13477 2.14558 2.15213 2.19054 2.19385 2.21722 2.23445 2.24100 2.26140 2.28641 2.32764 2.37231 2.39942 2.41070 2.43593 2.44076 2.45754 2.49710 2.52410 2.54923 2.57902 2.62140 2.63180 2.65792 2.68233 2.70650 2.71787 2.92833 2.94491 2.94718 2.95163 2.96613 2.98980 2.99334 3.00157 3.00398 3.00846 3.02467 3.03354 3.03843 3.05853 3.09535 3.11807 3.13834 3.15580 3.17216 3.17553 3.18073 3.19037 3.19827 3.21744 3.23147 3.25893 3.51926 3.55406 3.56458 3.56606 3.57553 3.58135 3.59403 3.61064 3.63161 3.72039 3.73117 3.73408 3.75025 3.76512 3.78133 3.78798 3.80692 3.81043 3.82133 4.79284 4.80738 4.83663 4.84802 4.85237 4.88473 4.89768 4.92459 4.93881 5.19107 5.20566 5.23011 5.25139 5.27642 5.30300 5.33093 5.34527 5.48121 5.49143 5.51017 5.51592 5.53349 5.54417 5.54900 5.61239 5.68248 5.73320 49.71006 49.72697 49.74397 49.76095 49.76570 49.77917 49.79470 49.80963 49.83293 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 -0.620043 0.303784 0.306465 0.525419 0.338326 0.315631 -0.636044 0.322515 -0.703328 0.490433 0.343326 0.494999 -0.718654 0.384572 -0.628487 0.313921 -0.657713 0.354613 -0.778416 0.495482 0.380133 -0.671994 0.335365 0.327716 -0.613403 0.333220 0.346853 0.315310 1.00000 -1.13862802e+00 -2.26910833e-01 3.73537302e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8941 -0.5767 0.9494 3.1000 5.1475 -20.5244 -41.0921 -2.1876 -0.1805 6.4771 23.9705 -1.7014 -22.2691 -2.1876 -0.1805 6.4771 -59.0832 -2.2941 5.2908 -137.0428 12.2640 -3.6422 18.5075 -1.1795 11.0003 -1.6871 -1087.3774 -665.5812 -198.3696 211.9359 -7.3446 -120.7013 26.2937 -13.5449 49.3234 42.9555 -313.6608 -182.6217 55.0352 -0.9026 -6.7079 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6574119 6.855E-9 8.747E-6 10.2863509,-9.8572154,-0.4291356,-3.3445273,8.4817125,-11.7392914 C01 [X(H19O9)] 0.7478218 -0.8216644 0.5031129 0.000002714 -0.000008500 0.000009206 -0.000001860 0.000008676 -0.000003465 0.000000332 0.000003708 -0.000010162 -0.000025099 -0.000001956 -0.000000683 -0.000001759 0.000000037 -0.000006170 0.000005717 0.000005322 -0.000006909 -0.000002418 0.000001329 -0.000005214 0.000004496 -0.000002621 0.000003843 0.000008887 -0.000001030 -0.000001332 0.000003496 0.000002987 0.000004986 0.000003060 -0.000008127 -0.000004351 -0.000006774 0.000006709 0.000005067 -0.000006557 -0.000002391 0.000000842 -0.000005812 0.000005790 0.000008084 0.000017129 -0.000000725 -0.000007821 0.000000773 -0.000001624 -0.000001041 -0.000029247 -0.000000933 0.000003884 0.000028168 -0.000006366 0.000005073 -0.000008891 0.000002909 -0.000011516 0.000000964 0.000000853 0.000008768 0.000008896 -0.000003116 0.000001002 0.000001446 -0.000016307 0.000004689 0.000000054 0.000007994 0.000001050 -0.000003193 0.000013532 0.000000602 0.000022405 -0.000022981 0.000003366 0.000006389 0.000002077 -0.000005809 -0.000018390 0.000011457 -0.000000543 -0.000004925 0.000003297 0.000004552 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:.5254,-3.2514,3.2951;.8557,-4.1562,3.2938;.3659,-3.0192,4.216;2.7485,.5906,.9043;-2.8593,2.117,.6011;-2.5261,-1.6469,-.1981;-2.9096,1.5736,-2.6171;-3.2192,2.1664,-3.3083;1.7647,.5929,1.043;1.3487,-.367,1.1279;-2.1558,1.0678,-2.9659;1.2496,1.1087,.3002;-2.3343,1.6165,-.0327;-2.7131,1.7744,-.9327;4.3876,.6447,.7834;4.9571,.2492,.1152;-1.7636,-1.0576,-.226;-2.0951,-.1586,.0008;.6333,-1.6133,1.1115;.593,-2.1823,1.9083;-.2623,-1.546,.7273;-.6424,-.09,-2.5873;-1.0045,-.6893,-1.9035;-.2229,-.6374,-3.2598;.3865,1.7335,-.7052;-.506,1.9323,-.3605;.2271,1.1893,-1.5002;4.9395,1.2235,1.3208; Gaussian 16 GINC-CIBELES2-166 LAMSABHI Optimization basicity/ CONF174 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:.5254,-3.2514,3.2951;.8557,-4.1562,3.2938;.3659,-3.0192,4.216;2.7485,.5906,.9043;-2.8593,2.117,.6011;-2.5261,-1.6469,-.1981;-2.9096,1.5736,-2.6171;-3.2192,2.1664,-3.3083;1.7647,.5929,1.043;1.3487,-.367,1.1279;-2.1558,1.0678,-2.9659;1.2496,1.1087,.3002;-2.3343,1.6165,-.0327;-2.7131,1.7744,-.9327;4.3876,.6447,.7834;4.9571,.2492,.1152;-1.7636,-1.0576,-.226;-2.0951,-.1586,.0008;.6333,-1.6133,1.1115;.593,-2.1823,1.9083;-.2623,-1.546,.7273;-.6424,-.09,-2.5873;-1.0045,-.6893,-1.9035;-.2229,-.6374,-3.2598;.3865,1.7335,-.7052;-.506,1.9323,-.3605;.2271,1.1893,-1.5002;4.9395,1.2235,1.3208; Optimization basicity/ CONF174 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/CONF174/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 4 4 5 6 7 7 7 9 9 10 11 12 13 13 13 15 15 17 17 17 19 19 22 22 22 25 25 2 3 20 9 15 13 17 8 11 14 10 12 19 22 25 14 18 26 16 28 18 21 23 20 21 23 24 27 26 27 0.9632 0.9629 1.7524 0.9935 1.6444 0.9632 0.9641 0.9618 0.9725 1.7077 1.0495 1.0408 1.4371 1.9427 1.465 0.9892 1.7915 1.8841 0.963 0.9635 0.9846 1.8442 1.8778 0.98 0.9769 0.9787 0.9633 1.8906 0.9772 0.9765 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 8 8 11 4 4 10 7 5 5 5 14 14 18 7 4 4 16 6 6 6 18 18 21 13 10 10 20 11 11 11 23 23 24 17 12 12 26 13 22 1 1 1 7 7 7 9 9 9 11 13 13 13 13 13 13 14 15 15 15 17 17 17 17 17 17 18 19 19 19 22 22 22 22 22 22 23 25 25 25 26 27 3 20 20 11 14 14 10 12 12 22 14 18 26 18 26 26 13 16 28 28 18 21 23 21 23 23 17 20 21 21 23 24 27 24 27 27 22 26 27 27 25 25 106.5372 123.9731 128.0249 108.204 132.3329 109.0065 113.6848 113.0501 108.3471 147.5596 107.8748 125.1183 123.8057 103.0764 100.7566 92.2812 157.3332 128.8288 123.3479 107.155 106.5587 117.8453 117.7404 113.3805 99.3706 100.6405 160.9606 120.9802 113.6454 108.7872 102.2909 122.8074 93.8483 107.5117 100.5334 125.8509 153.3577 112.5013 114.6572 104.5643 156.0019 156.9698 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 9 9 1 17 9 9 9 1 17 4 10 12 20 21 4 10 12 20 21 15 19 25 19 19 15 19 25 19 19 24 5 6 5 12 24 5 6 5 12 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 184.203 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.0671 173.3144 181.3746 166.105 178.8995 175.3906 178.3416 182.0182 184.4607 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 2 3 3 10 10 12 12 8 14 8 11 4 4 12 12 4 4 10 10 7 7 7 5 18 26 5 14 26 5 14 18 6 21 23 6 6 18 18 23 23 6 18 21 11 24 27 11 23 24 12 27 12 26 1 1 1 1 9 9 9 9 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 25 25 25 25 19 19 19 19 15 15 15 15 11 11 14 14 19 19 19 19 25 25 25 25 22 22 22 14 14 14 18 18 18 26 26 26 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 26 26 27 27 10 21 10 21 16 28 16 28 22 22 13 13 20 21 20 21 26 27 26 27 23 24 27 7 7 7 17 17 17 25 25 25 13 13 13 10 20 10 20 10 20 22 22 22 17 17 17 25 25 25 13 13 22 22 -119.8612 104.8763 44.6779 -90.5846 58.798 -131.3821 -67.3948 102.4251 166.0222 16.3588 -153.1166 -13.5859 82.2431 -146.3564 -152.6689 -21.2684 -162.2181 80.4858 71.0878 -46.2084 40.5149 160.969 -61.1494 -173.1246 -39.062 55.8555 -174.6481 62.0815 -39.5145 165.6428 -74.145 29.6263 -137.675 91.0685 -14.9071 -164.6847 -26.4761 -36.9746 101.234 65.8592 -155.9322 133.084 18.6813 -97.4381 -60.7348 168.7072 35.6023 73.9248 -29.3442 -150.1382 -94.7521 30.2904 88.882 -34.7839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00041 0.00045 0.00057 0.00069 0.00070 0.00073 0.00091 0.00111 0.00114 0.00143 0.00194 0.00202 0.00359 0.00464 0.00593 0.00615 0.00621 0.00692 0.00741 0.00793 0.00847 0.00917 0.00956 0.00968 0.00996 0.01040 0.01180 0.01222 0.01267 0.01353 0.01408 0.01430 0.01574 0.01614 0.01656 0.01736 0.01780 0.01932 0.01963 0.02091 0.02200 0.02300 0.02476 0.02500 0.02715 0.03678 0.03862 0.04303 0.05038 0.05295 0.06006 0.06235 0.06519 0.07114 0.07354 0.08469 0.10276 0.10355 0.30842 0.32132 0.41303 0.42113 0.43867 0.44105 0.45036 0.45365 0.47580 0.47819 0.48701 0.53308 0.53492 0.53502 0.53605 0.53642 0.54000 0.54044 0.54182 Angle between quadratic step and forces= 75.27 degrees. 1 2 0.00077750 0.00000086 0.00000081 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 1.82010 1.81970 3.31155 1.87750 3.10754 1.82023 1.82192 1.81749 1.83776 3.22709 1.98335 1.96674 2.71580 3.67114 2.76843 1.86928 3.38551 3.56045 1.81976 1.82069 1.86071 3.48498 3.54848 1.85189 1.84603 1.84944 1.82039 3.57269 1.84661 1.84525 1.85943 2.16374 2.23446 1.88852 2.30964 1.90252 1.98417 1.97310 1.89101 2.57540 1.88277 2.18373 2.16082 1.79902 1.75853 1.61061 2.74598 2.24849 2.15283 1.87021 1.85980 2.05679 2.05496 1.97886 1.73434 1.75651 2.80929 2.11150 1.98349 1.89869 1.78531 2.14339 1.63796 1.87643 1.75464 2.19651 2.67660 1.96352 2.00115 1.82499 2.72275 2.73964 3.21495 3.02059 3.02491 3.16558 2.89908 3.12238 3.06114 3.11265 3.17682 3.21945 -2.09197 1.83044 0.77978 -1.58100 1.02622 -2.29305 -1.17626 1.78766 2.89763 0.28551 -2.67239 -0.23712 1.43541 -2.55440 -2.66458 -0.37120 -2.83124 1.40474 1.24072 -0.80649 0.70712 2.80944 -1.06726 -3.02159 -0.68176 0.97486 -3.04818 1.08353 -0.68966 2.89101 -1.29407 0.51708 -2.40288 1.58945 -0.26018 -2.87429 -0.46210 -0.64533 1.76687 1.14946 -2.72153 2.32275 0.32605 -1.70062 -1.06002 2.94450 0.62138 1.29023 -0.51215 -2.62041 -1.65374 0.52867 1.55128 -0.60709 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 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-0.00011 0.00106 0.00047 0.00077 0.00018 -0.00140 -0.00131 -0.00101 0.00010 0.00019 0.00018 0.00164 0.00170 0.00147 0.00037 0.00083 -0.00205 -0.00236 -0.00002 -0.00002 -0.00039 -0.00008 0.00063 -0.00000 -0.00002 -0.00001 0.00002 0.00041 0.00001 0.00005 -0.00002 -0.00069 -0.00031 -0.00003 0.00015 0.00099 -0.00000 0.00000 -0.00003 0.00028 -0.00030 0.00003 -0.00003 -0.00000 -0.00002 -0.00084 -0.00004 0.00002 0.00008 0.00011 -0.00008 -0.00005 -0.00032 -0.00001 -0.00001 -0.00019 -0.00007 0.00024 -0.00007 0.00002 0.00028 -0.00000 0.00010 -0.00034 -0.00010 0.00049 -0.00039 0.00003 -0.00000 0.00083 -0.00028 -0.00014 0.00004 -0.00061 0.00054 -0.00039 0.00011 -0.00001 -0.00009 -0.00011 0.00008 0.00017 0.00007 -0.00011 -0.00019 0.00010 0.00035 -0.00005 -0.00095 0.00056 0.00025 -0.00003 0.00019 0.00011 -0.00045 -0.00058 -0.00001 0.00028 -0.00025 -0.00010 0.00022 0.00045 0.00070 0.00092 -0.00109 -0.00021 -0.00102 -0.00013 -0.00121 -0.00062 0.00096 0.00034 0.00009 -0.00020 -0.00023 -0.00052 0.00103 0.00074 0.00129 0.00099 0.00086 0.00094 0.00078 0.00029 0.00027 -0.00007 -0.00403 -0.00394 -0.00396 -0.00047 -0.00030 -0.00037 0.00439 0.00339 0.00410 0.00048 -0.00011 0.00106 0.00047 0.00077 0.00018 -0.00140 -0.00131 -0.00101 0.00010 0.00019 0.00018 0.00164 0.00170 0.00147 0.00037 0.00083 -0.00205 -0.00236 1.82008 1.81968 3.31116 1.87741 3.10817 1.82023 1.82190 1.81748 1.83778 3.22750 1.98336 1.96679 2.71578 3.67045 2.76812 1.86926 3.38566 3.56145 1.81976 1.82069 1.86068 3.48525 3.54818 1.85192 1.84600 1.84944 1.82036 3.57186 1.84657 1.84528 1.85950 2.16385 2.23437 1.88847 2.30933 1.90252 1.98416 1.97291 1.89094 2.57564 1.88270 2.18375 2.16110 1.79902 1.75864 1.61027 2.74588 2.24898 2.15244 1.87024 1.85980 2.05762 2.05468 1.97872 1.73439 1.75589 2.80983 2.11112 1.98360 1.89868 1.78523 2.14328 1.63804 1.87660 1.75471 2.19641 2.67641 1.96362 2.00149 1.82495 2.72180 2.74020 3.21520 3.02056 3.02509 3.16570 2.89863 3.12180 3.06114 3.11293 3.17656 3.21935 -2.09175 1.83088 0.78048 -1.58008 1.02513 -2.29326 -1.17728 1.78752 2.89642 0.28489 -2.67142 -0.23678 1.43550 -2.55460 -2.66481 -0.37172 -2.83021 1.40548 1.24200 -0.80550 0.70798 2.81038 -1.06648 -3.02131 -0.68149 0.97480 -3.05221 1.07958 -0.69362 2.89054 -1.29438 0.51671 -2.39849 1.59283 -0.25608 -2.87381 -0.46221 -0.64426 1.76734 1.15023 -2.72135 2.32135 0.32474 -1.70162 -1.05993 2.94468 0.62156 1.29187 -0.51045 -2.61894 -1.65336 0.52950 1.54924 -0.60945 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.002773 0.000778 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.195815e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 576.7635090833 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) -0.0228437352 0.000000 0.963156 0.000000 0.962941 1.543667 0.000000 5.041826 5.641352 5.447474 0.000000 6.894524 7.772083 7.060467 5.819736 0.000000 4.908050 5.470549 5.452600 5.834652 3.862176 0.000000 8.368704 9.052488 8.860813 6.736512 3.264148 4.046024 0.000000 9.326344 10.008416 9.816228 7.472766 3.926236 4.969411 0.961772 0.000000 4.624567 5.333463 5.007113 0.993528 4.888759 4.996807 6.017304 6.800709 0.000000 3.700676 4.392319 4.187648 1.710671 4.914789 4.290771 5.993691 6.853010 1.049544 0.000000 8.065007 8.691515 8.639487 6.265558 3.784032 3.894496 0.972503 1.566895 5.627335 5.576616 0.000000 5.338963 6.069223 5.757878 1.697049 4.241488 4.700778 5.101574 5.840413 1.040754 1.694808 4.718626 0.000000 6.553571 7.386880 6.843397 5.269217 0.963227 3.273237 2.648065 3.437334 4.359650 4.341135 2.989403 3.634907 0.000000 7.322674 8.109982 7.679041 5.882611 1.578352 3.504228 1.707703 2.460364 5.034939 5.032894 2.223452 4.203141 0.989183 0.000000 6.033699 6.467231 6.432783 1.644438 7.397202 7.349443 8.104059 8.770467 2.636212 3.221338 7.553250 3.208719 6.840586 7.391995 0.000000 6.481279 6.806823 6.969800 2.370076 8.051191 7.726093 8.432400 9.069098 3.342238 3.798153 7.794634 3.810372 7.419956 7.890333 0.962976 0.000000 4.738180 5.371283 5.302183 4.934844 3.458738 0.964116 3.735557 4.691917 4.096719 3.463542 3.489716 3.748156 2.741200 3.069423 6.461693 6.855063 0.000000 5.223508 5.960846 5.657461 4.983804 2.474433 1.562099 3.243109 4.197600 4.068088 3.629562 3.210768 3.589264 1.791533 2.233825 6.579028 7.064979 0.984648 0.000000 2.731947 3.358325 3.418459 3.061718 5.135597 3.420276 6.050733 6.975876 2.480297 1.437141 5.620672 2.906379 4.532949 5.182081 4.393263 4.812146 2.800474 3.285444 0.000000 1.752395 2.425880 2.465178 3.652877 5.666668 3.801630 6.845041 7.788274 3.134201 2.115566 6.471182 3.721232 5.173714 5.887022 4.863810 5.307870 3.372438 3.867765 0.979976 0.000000 3.181666 3.827580 3.838738 3.696094 4.491964 2.447742 5.284417 6.229850 2.963610 2.036127 4.904707 3.084669 3.856422 4.448239 5.140396 5.553348 1.844172 2.410745 0.976878 1.590993 0.000000 6.779474 7.305180 7.475349 4.914453 4.466647 3.417703 2.812233 3.500155 4.409005 4.224158 1.942681 3.654292 3.507193 3.240584 6.099329 6.226785 2.787310 2.968740 4.198651 5.110212 3.640137 0.000000 5.994261 6.518596 6.689875 4.858659 4.193886 2.478087 3.042932 3.877296 4.241992 3.851083 2.353995 3.629049 3.253487 3.151459 6.170386 6.363713 1.877777 2.257801 3.553371 4.394439 2.864586 0.978681 0.000000 7.096538 7.516371 7.868105 5.260851 5.426209 3.962110 3.538340 4.103812 4.896789 4.668518 2.594201 4.229753 4.466800 4.175326 6.264826 6.245750 3.428491 3.790293 4.560025 5.455478 4.089514 0.963307 1.566249 0.000000 6.393117 7.134495 6.841550 3.078216 3.519822 4.490862 3.813872 4.468208 2.501362 2.949252 3.466555 1.464990 2.805124 3.108291 4.405665 4.875090 3.555697 3.199606 3.816079 4.712406 3.637025 2.815266 3.039866 3.538124 0.000000 6.426415 7.230363 6.798664 3.740476 2.548948 4.113160 3.316414 4.013238 2.986628 3.307840 3.202678 2.048615 1.884110 2.285615 5.187793 5.736234 3.246435 2.651071 4.004514 4.825478 3.652537 3.011070 3.082560 3.884489 0.977186 0.000000 6.542461 7.207727 7.099614 3.535075 3.847344 4.161692 3.351806 4.012670 3.031106 3.253681 2.800237 2.072020 2.982739 3.051167 4.777087 5.085853 3.261131 3.076170 3.852282 4.808230 3.561256 1.890587 2.282243 2.575961 0.976466 1.545404 0.000000 6.588403 7.036379 6.877486 2.318269 7.882736 8.141313 8.788510 9.427705 3.248679 3.931956 8.291076 3.830147 7.409007 7.996508 0.963470 1.550135 7.247507 7.289594 5.160801 5.553062 5.922860 6.939374 7.027468 7.148045 5.009390 5.742979 5.492255 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:-3.5847,-2.9693,-.0948;-4.1567,-3.3486,.5809;-3.9426,-3.2473,-.9445;-2.2475,1.8881,-.289;2.4432,-.7039,-2.5579;1.2738,-2.6894,.5416;4.2212,.0431,.0756;5.0801,.4751,.1014;-1.6409,1.1898,-.6517;-1.7626,.25,-.2007;3.7129,.3307,.8533;-.6357,1.4533,-.594;2.2699,-.4631,-1.6415;3.1397,-.2906,-1.2032;-3.3032,3.0507,.1991;-3.4472,3.4024,1.0839;.9783,-1.7855,.3827;1.4125,-1.4907,-.4504;-1.7211,-1.0414,.4286;-2.3896,-1.7265,.2186;-.8353,-1.4532,.42;1.9862,.432,1.7377;1.6002,-.4459,1.5423;1.8927,.5856,2.684;.8135,1.6517,-.5124;1.3055,1.0709,-1.1251;1.2011,1.4679,.3648;-3.797,3.6081,-.4122; 0.7957493 0.4202312 0.3212096 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= 3.56D-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= 314 314 314 314 314 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657411947728 -688.657411948 1 6.864501199915e+02 -2.770180577813e+03 8.183323805261e+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= 3.53D+01 1.27D+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= 1.39D+00 1.64D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.18D-02 1.04D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.57D-05 5.59D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.73D-08 2.50D-05. 48 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.53D-11 5.57D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.18D-14 2.29D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 472 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.604 0.117 74.888 -0.329 0.432 69.529 88.558 0.348 85.200 -0.590 0.814 86.755 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3713.300S Tue Aug 1 12:23:31 2023 -19.29275 -19.27964 -19.27026 -19.26697 -19.26348 -19.26245 -19.25333 -19.24832 -19.24716 -1.19926 -1.16755 -1.16531 -1.15485 -1.15242 -1.15059 -1.14052 -1.13278 -1.13059 -0.71662 -0.69893 -0.69181 -0.68976 -0.67878 -0.67565 -0.67338 -0.66945 -0.66107 -0.65784 -0.57733 -0.56823 -0.55129 -0.53849 -0.53633 -0.52651 -0.51774 -0.50231 -0.49443 -0.47160 -0.47016 -0.46433 -0.46081 -0.45501 -0.45295 -0.44924 -0.44115 -0.12261 -0.10383 -0.09457 -0.07848 -0.07243 -0.05602 -0.04046 -0.02101 -0.02047 -0.01312 -0.00653 -0.00129 0.00618 0.00984 0.01540 0.01964 0.02504 0.03796 0.04185 0.04640 0.04911 0.05402 0.06380 0.06573 0.08073 0.08174 0.08675 0.09155 0.09882 0.10102 0.10911 0.11263 0.11967 0.12498 0.12911 0.13299 0.13848 0.14516 0.14940 0.15862 0.16233 0.16974 0.17669 0.19124 0.20136 0.21423 0.21619 0.22190 0.23729 0.25076 0.27746 0.29464 0.31403 0.33027 0.34906 0.36733 0.37515 0.38044 0.38957 0.39946 0.40900 0.41850 0.42557 0.44017 0.45069 0.45447 0.46629 0.48051 0.49008 0.50390 0.50861 0.52454 0.54105 0.56411 0.77190 0.79031 0.79660 0.80160 0.81234 0.82782 0.84054 0.85162 0.85345 0.85473 0.86872 0.88020 0.88892 0.89369 0.90408 0.91090 0.92326 0.93077 0.93217 0.93993 0.94754 0.95461 0.95598 0.97085 0.98444 1.00164 1.03224 1.09268 1.11311 1.11484 1.11860 1.12268 1.12942 1.14790 1.15971 1.16762 1.18449 1.19362 1.20673 1.21726 1.22919 1.25060 1.25967 1.27423 1.29488 1.30407 1.31012 1.31942 1.32802 1.35367 1.37002 1.38440 1.39813 1.40743 1.41942 1.43171 1.44244 1.45847 1.46278 1.49755 1.51004 1.52011 1.56323 1.57926 1.58454 1.59054 1.59543 1.66302 1.68514 1.72376 1.75551 1.79855 1.83258 1.84196 1.85255 1.88964 1.90292 1.90485 1.92614 1.94368 1.94613 1.97202 2.07056 2.08712 2.10825 2.13477 2.14558 2.15213 2.19054 2.19385 2.21722 2.23445 2.24100 2.26140 2.28641 2.32764 2.37231 2.39942 2.41070 2.43593 2.44076 2.45754 2.49710 2.52410 2.54923 2.57902 2.62140 2.63180 2.65792 2.68233 2.70650 2.71787 2.92833 2.94491 2.94718 2.95163 2.96613 2.98980 2.99334 3.00157 3.00398 3.00846 3.02467 3.03354 3.03843 3.05853 3.09535 3.11807 3.13834 3.15580 3.17216 3.17553 3.18073 3.19037 3.19827 3.21744 3.23147 3.25893 3.51926 3.55406 3.56458 3.56606 3.57553 3.58135 3.59403 3.61064 3.63161 3.72039 3.73117 3.73408 3.75025 3.76512 3.78133 3.78798 3.80692 3.81043 3.82133 4.79284 4.80738 4.83663 4.84802 4.85237 4.88473 4.89768 4.92459 4.93881 5.19107 5.20566 5.23011 5.25139 5.27642 5.30300 5.33093 5.34527 5.48121 5.49143 5.51017 5.51592 5.53349 5.54417 5.54900 5.61239 5.68248 5.73320 49.71006 49.72697 49.74397 49.76095 49.76570 49.77917 49.79470 49.80963 49.83293 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 -0.620043 0.303784 0.306465 0.525419 0.338326 0.315631 -0.636045 0.322515 -0.703328 0.490433 0.343326 0.494999 -0.718654 0.384572 -0.628487 0.313921 -0.657714 0.354613 -0.778416 0.495482 0.380133 -0.671994 0.335365 0.327716 -0.613403 0.333220 0.346853 0.315310 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 -0.009795 0.029796 0.807523 0.004244 0.000744 0.012531 0.097199 -0.008913 0.066670 1.00000 -1.13862783e+00 -2.26910513e-01 3.73537204e-01 8.26040430e+01 1.17219126e-01 7.48877884e+01 -3.29109333e-01 4.31697536e-01 6.95290680e+01 -2.0961 -0.0012 -0.0008 -0.0007 0.2139 3.9712 16.3895 31.4293 34.4475 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 16.3659 31.4282 34.4470 43.1227 56.2462 58.7365 73.1682 76.9273 89.3493 95.7837 113.6286 114.3528 159.3694 170.1726 171.8923 191.9946 196.3932 204.3483 212.9141 215.5781 231.8258 259.1156 265.3126 279.2428 284.5634 336.4906 338.0634 363.9633 382.0354 409.1242 423.5242 425.6809 476.1467 507.7461 523.7053 586.7104 624.4503 646.8512 665.1737 702.7532 752.9837 801.1982 817.6791 854.3872 867.7547 926.3936 955.3226 1089.8892 1317.0670 1626.1593 1627.7393 1633.6852 1635.1543 1640.8441 1649.1360 1666.1985 1675.9054 1718.2956 1804.3699 2300.5610 2545.3860 3283.7546 3344.5202 3443.4243 3522.0750 3545.7297 3593.0424 3606.5277 3622.7097 3675.2932 3815.2439 3815.7151 3852.7138 3864.8757 3866.7532 3891.2158 3911.7832 3912.8593 4.6290 4.8366 5.4590 5.1533 5.2813 4.3014 3.8939 1.2431 5.4444 4.4469 5.9025 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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/ CONF174 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 45 576.7635090833 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) -0.0228437352 0.000000 0.963156 0.000000 0.962941 1.543667 0.000000 5.041826 5.641352 5.447474 0.000000 6.894524 7.772083 7.060467 5.819736 0.000000 4.908050 5.470549 5.452600 5.834652 3.862176 0.000000 8.368704 9.052488 8.860813 6.736512 3.264148 4.046024 0.000000 9.326344 10.008416 9.816228 7.472766 3.926236 4.969411 0.961772 0.000000 4.624567 5.333463 5.007113 0.993528 4.888759 4.996807 6.017304 6.800709 0.000000 3.700676 4.392319 4.187648 1.710671 4.914789 4.290771 5.993691 6.853010 1.049544 0.000000 8.065007 8.691515 8.639487 6.265558 3.784032 3.894496 0.972503 1.566895 5.627335 5.576616 0.000000 5.338963 6.069223 5.757878 1.697049 4.241488 4.700778 5.101574 5.840413 1.040754 1.694808 4.718626 0.000000 6.553571 7.386880 6.843397 5.269217 0.963227 3.273237 2.648065 3.437334 4.359650 4.341135 2.989403 3.634907 0.000000 7.322674 8.109982 7.679041 5.882611 1.578352 3.504228 1.707703 2.460364 5.034939 5.032894 2.223452 4.203141 0.989183 0.000000 6.033699 6.467231 6.432783 1.644438 7.397202 7.349443 8.104059 8.770467 2.636212 3.221338 7.553250 3.208719 6.840586 7.391995 0.000000 6.481279 6.806823 6.969800 2.370076 8.051191 7.726093 8.432400 9.069098 3.342238 3.798153 7.794634 3.810372 7.419956 7.890333 0.962976 0.000000 4.738180 5.371283 5.302183 4.934844 3.458738 0.964116 3.735557 4.691917 4.096719 3.463542 3.489716 3.748156 2.741200 3.069423 6.461693 6.855063 0.000000 5.223508 5.960846 5.657461 4.983804 2.474433 1.562099 3.243109 4.197600 4.068088 3.629562 3.210768 3.589264 1.791533 2.233825 6.579028 7.064979 0.984648 0.000000 2.731947 3.358325 3.418459 3.061718 5.135597 3.420276 6.050733 6.975876 2.480297 1.437141 5.620672 2.906379 4.532949 5.182081 4.393263 4.812146 2.800474 3.285444 0.000000 1.752395 2.425880 2.465178 3.652877 5.666668 3.801630 6.845041 7.788274 3.134201 2.115566 6.471182 3.721232 5.173714 5.887022 4.863810 5.307870 3.372438 3.867765 0.979976 0.000000 3.181666 3.827580 3.838738 3.696094 4.491964 2.447742 5.284417 6.229850 2.963610 2.036127 4.904707 3.084669 3.856422 4.448239 5.140396 5.553348 1.844172 2.410745 0.976878 1.590993 0.000000 6.779474 7.305180 7.475349 4.914453 4.466647 3.417703 2.812233 3.500155 4.409005 4.224158 1.942681 3.654292 3.507193 3.240584 6.099329 6.226785 2.787310 2.968740 4.198651 5.110212 3.640137 0.000000 5.994261 6.518596 6.689875 4.858659 4.193886 2.478087 3.042932 3.877296 4.241992 3.851083 2.353995 3.629049 3.253487 3.151459 6.170386 6.363713 1.877777 2.257801 3.553371 4.394439 2.864586 0.978681 0.000000 7.096538 7.516371 7.868105 5.260851 5.426209 3.962110 3.538340 4.103812 4.896789 4.668518 2.594201 4.229753 4.466800 4.175326 6.264826 6.245750 3.428491 3.790293 4.560025 5.455478 4.089514 0.963307 1.566249 0.000000 6.393117 7.134495 6.841550 3.078216 3.519822 4.490862 3.813872 4.468208 2.501362 2.949252 3.466555 1.464990 2.805124 3.108291 4.405665 4.875090 3.555697 3.199606 3.816079 4.712406 3.637025 2.815266 3.039866 3.538124 0.000000 6.426415 7.230363 6.798664 3.740476 2.548948 4.113160 3.316414 4.013238 2.986628 3.307840 3.202678 2.048615 1.884110 2.285615 5.187793 5.736234 3.246435 2.651071 4.004514 4.825478 3.652537 3.011070 3.082560 3.884489 0.977186 0.000000 6.542461 7.207727 7.099614 3.535075 3.847344 4.161692 3.351806 4.012670 3.031106 3.253681 2.800237 2.072020 2.982739 3.051167 4.777087 5.085853 3.261131 3.076170 3.852282 4.808230 3.561256 1.890587 2.282243 2.575961 0.976466 1.545404 0.000000 6.588403 7.036379 6.877486 2.318269 7.882736 8.141313 8.788510 9.427705 3.248679 3.931956 8.291076 3.830147 7.409007 7.996508 0.963470 1.550135 7.247507 7.289594 5.160801 5.553062 5.922860 6.939374 7.027468 7.148045 5.009390 5.742979 5.492255 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:-3.5847,-2.9693,-.0948;-4.1567,-3.3486,.5809;-3.9426,-3.2473,-.9445;-2.2475,1.8881,-.289;2.4432,-.7039,-2.5579;1.2738,-2.6894,.5416;4.2212,.0431,.0756;5.0801,.4751,.1014;-1.6409,1.1898,-.6517;-1.7626,.25,-.2007;3.7129,.3307,.8533;-.6357,1.4533,-.594;2.2699,-.4631,-1.6415;3.1397,-.2906,-1.2032;-3.3032,3.0507,.1991;-3.4472,3.4024,1.0839;.9783,-1.7855,.3827;1.4125,-1.4907,-.4504;-1.7211,-1.0414,.4286;-2.3896,-1.7265,.2186;-.8353,-1.4532,.42;1.9862,.432,1.7377;1.6002,-.4459,1.5423;1.8927,.5856,2.684;.8135,1.6517,-.5124;1.3055,1.0709,-1.1251;1.2011,1.4679,.3648;-3.797,3.6081,-.4122; 0.7957493 0.4202312 0.3212096 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= 3.56D-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= 314 314 314 314 314 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657411947736 -688.657411948 1 6.864501122968e+02 -2.770180574550e+03 8.183323849570e+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. PT49.100S Tue Aug 1 12:23:37 2023 -19.29275 -19.27964 -19.27026 -19.26697 -19.26348 -19.26245 -19.25333 -19.24832 -19.24716 -1.19926 -1.16755 -1.16531 -1.15485 -1.15242 -1.15059 -1.14052 -1.13278 -1.13059 -0.71662 -0.69893 -0.69181 -0.68976 -0.67878 -0.67565 -0.67338 -0.66945 -0.66107 -0.65784 -0.57733 -0.56823 -0.55129 -0.53849 -0.53633 -0.52651 -0.51774 -0.50231 -0.49443 -0.47160 -0.47016 -0.46433 -0.46081 -0.45501 -0.45295 -0.44924 -0.44115 -0.12261 -0.10383 -0.09457 -0.07848 -0.07243 -0.05602 -0.04046 -0.02101 -0.02047 -0.01312 -0.00653 -0.00129 0.00618 0.00984 0.01540 0.01964 0.02504 0.03796 0.04185 0.04640 0.04911 0.05402 0.06380 0.06573 0.08073 0.08174 0.08675 0.09155 0.09882 0.10102 0.10911 0.11263 0.11967 0.12498 0.12911 0.13299 0.13848 0.14516 0.14940 0.15862 0.16233 0.16974 0.17669 0.19124 0.20136 0.21423 0.21619 0.22190 0.23729 0.25076 0.27746 0.29464 0.31403 0.33027 0.34906 0.36733 0.37515 0.38044 0.38957 0.39946 0.40900 0.41850 0.42557 0.44017 0.45069 0.45447 0.46629 0.48051 0.49008 0.50390 0.50861 0.52454 0.54105 0.56411 0.77190 0.79031 0.79660 0.80160 0.81234 0.82782 0.84054 0.85162 0.85345 0.85473 0.86872 0.88020 0.88892 0.89369 0.90408 0.91090 0.92326 0.93077 0.93217 0.93993 0.94754 0.95461 0.95598 0.97085 0.98444 1.00164 1.03224 1.09268 1.11311 1.11484 1.11860 1.12268 1.12942 1.14790 1.15971 1.16762 1.18449 1.19362 1.20673 1.21726 1.22919 1.25060 1.25967 1.27423 1.29488 1.30407 1.31012 1.31942 1.32802 1.35367 1.37002 1.38440 1.39813 1.40743 1.41942 1.43171 1.44244 1.45847 1.46278 1.49755 1.51004 1.52011 1.56323 1.57926 1.58454 1.59054 1.59543 1.66302 1.68514 1.72376 1.75551 1.79855 1.83258 1.84196 1.85255 1.88964 1.90292 1.90485 1.92614 1.94368 1.94613 1.97202 2.07056 2.08712 2.10825 2.13477 2.14558 2.15213 2.19054 2.19385 2.21722 2.23445 2.24100 2.26140 2.28641 2.32764 2.37231 2.39942 2.41070 2.43593 2.44076 2.45754 2.49710 2.52410 2.54923 2.57902 2.62140 2.63180 2.65792 2.68233 2.70650 2.71787 2.92833 2.94491 2.94718 2.95163 2.96613 2.98980 2.99334 3.00157 3.00398 3.00846 3.02467 3.03354 3.03843 3.05853 3.09535 3.11807 3.13834 3.15580 3.17216 3.17553 3.18073 3.19037 3.19827 3.21744 3.23147 3.25893 3.51926 3.55406 3.56458 3.56606 3.57553 3.58135 3.59403 3.61064 3.63161 3.72039 3.73117 3.73408 3.75025 3.76512 3.78133 3.78798 3.80692 3.81043 3.82133 4.79284 4.80738 4.83663 4.84802 4.85237 4.88473 4.89768 4.92459 4.93881 5.19107 5.20566 5.23011 5.25139 5.27642 5.30300 5.33093 5.34527 5.48121 5.49143 5.51017 5.51592 5.53349 5.54417 5.54900 5.61239 5.68248 5.73320 49.71006 49.72697 49.74397 49.76095 49.76570 49.77917 49.79470 49.80963 49.83293 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 -0.620043 0.303784 0.306465 0.525419 0.338326 0.315631 -0.636044 0.322515 -0.703328 0.490433 0.343326 0.494999 -0.718654 0.384572 -0.628487 0.313921 -0.657713 0.354613 -0.778416 0.495482 0.380133 -0.671994 0.335365 0.327716 -0.613403 0.333220 0.346853 0.315310 1.00000 -2.8941 -0.5767 0.9494 3.1000 5.1475 -20.5244 -41.0921 -2.1876 -0.1805 6.4771 23.9705 -1.7014 -22.2691 -2.1876 -0.1805 6.4771 -59.0832 -2.2941 5.2908 -137.0428 12.2640 -3.6422 18.5074 -1.1795 11.0003 -1.6871 -1087.3777 -665.5812 -198.3696 211.9359 -7.3446 -120.7013 26.2937 -13.5449 49.3234 42.9554 -313.6608 -182.6217 55.0352 -0.9026 -6.7080 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-166 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF174 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6574119 RMSD=2.289e-09 Dipole=0.7478217,-0.8216644,0.5031129 Quadrupole=10.2863518,-9.8572142,-0.4291376,-3.3445261,8.4817114,-11.7392903 PG=C01 [X(H19O9)] 0 0.5253807506 -3.2514423164 3.2951437678 0 0.8557075262 -4.1561813607 3.2938359068 0 0.3659028961 -3.019212681 4.2159545083 0 2.748485115 0.5906209984 0.9042519118 0 -2.8593296622 2.1169952373 0.6010627242 0 -2.5261352668 -1.6468809723 -0.1980766586 0 -2.9096215587 1.573581894 -2.6171407384 0 -3.2192043013 2.1663857995 -3.3083331768 0 1.7647001425 0.5928649746 1.0430313251 0 1.3486999534 -0.366971022 1.1278930887 0 -2.1557706937 1.0677565937 -2.9658688354 0 1.2495648014 1.1086744547 0.3002364233 0 -2.3342573086 1.6165395403 -0.0326952056 0 -2.7131493558 1.7743706442 -0.9327023531 0 4.387584968 0.6447261847 0.7834155268 0 4.9571266583 0.2492100825 0.1152001376 0 -1.7635643652 -1.0576205449 -0.2259672537 0 -2.0951420244 -0.1586483505 0.0008278491 0 0.6333312783 -1.6133070091 1.1114780778 0 0.5929602553 -2.1822910665 1.9083350229 0 -0.2622980884 -1.5459594842 0.7272873151 0 -0.64238413 -0.0899680729 -2.5872597284 0 -1.0044848376 -0.6893005045 -1.9035200448 0 -0.2228931978 -0.6373692514 -3.2598210603 0 0.3865382099 1.7334980875 -0.7052361816 0 -0.505955088 1.9323044116 -0.3605261956 0 0.2271364711 1.1892728951 -1.5001551069 0 4.93946165 1.2234695016 1.3207812141 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:.5254,-3.2514,3.2951;.8557,-4.1562,3.2938;.3659,-3.0192,4.216;2.7485,.5906,.9043;-2.8593,2.117,.6011;-2.5261,-1.6469,-.1981;-2.9096,1.5736,-2.6171;-3.2192,2.1664,-3.3083;1.7647,.5929,1.043;1.3487,-.367,1.1279;-2.1558,1.0678,-2.9659;1.2496,1.1087,.3002;-2.3343,1.6165,-.0327;-2.7131,1.7744,-.9327;4.3876,.6447,.7834;4.9571,.2492,.1152;-1.7636,-1.0576,-.226;-2.0951,-.1586,.0008;.6333,-1.6133,1.1115;.593,-2.1823,1.9083;-.2623,-1.546,.7273;-.6424,-.09,-2.5873;-1.0045,-.6893,-1.9035;-.2229,-.6374,-3.2598;.3865,1.7335,-.7052;-.506,1.9323,-.3605;.2271,1.1893,-1.5002;4.9395,1.2235,1.3208; 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/ CONF174 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 45 576.7635090833 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) -0.0228437352 0.000000 0.963156 0.000000 0.962941 1.543667 0.000000 5.041826 5.641352 5.447474 0.000000 6.894524 7.772083 7.060467 5.819736 0.000000 4.908050 5.470549 5.452600 5.834652 3.862176 0.000000 8.368704 9.052488 8.860813 6.736512 3.264148 4.046024 0.000000 9.326344 10.008416 9.816228 7.472766 3.926236 4.969411 0.961772 0.000000 4.624567 5.333463 5.007113 0.993528 4.888759 4.996807 6.017304 6.800709 0.000000 3.700676 4.392319 4.187648 1.710671 4.914789 4.290771 5.993691 6.853010 1.049544 0.000000 8.065007 8.691515 8.639487 6.265558 3.784032 3.894496 0.972503 1.566895 5.627335 5.576616 0.000000 5.338963 6.069223 5.757878 1.697049 4.241488 4.700778 5.101574 5.840413 1.040754 1.694808 4.718626 0.000000 6.553571 7.386880 6.843397 5.269217 0.963227 3.273237 2.648065 3.437334 4.359650 4.341135 2.989403 3.634907 0.000000 7.322674 8.109982 7.679041 5.882611 1.578352 3.504228 1.707703 2.460364 5.034939 5.032894 2.223452 4.203141 0.989183 0.000000 6.033699 6.467231 6.432783 1.644438 7.397202 7.349443 8.104059 8.770467 2.636212 3.221338 7.553250 3.208719 6.840586 7.391995 0.000000 6.481279 6.806823 6.969800 2.370076 8.051191 7.726093 8.432400 9.069098 3.342238 3.798153 7.794634 3.810372 7.419956 7.890333 0.962976 0.000000 4.738180 5.371283 5.302183 4.934844 3.458738 0.964116 3.735557 4.691917 4.096719 3.463542 3.489716 3.748156 2.741200 3.069423 6.461693 6.855063 0.000000 5.223508 5.960846 5.657461 4.983804 2.474433 1.562099 3.243109 4.197600 4.068088 3.629562 3.210768 3.589264 1.791533 2.233825 6.579028 7.064979 0.984648 0.000000 2.731947 3.358325 3.418459 3.061718 5.135597 3.420276 6.050733 6.975876 2.480297 1.437141 5.620672 2.906379 4.532949 5.182081 4.393263 4.812146 2.800474 3.285444 0.000000 1.752395 2.425880 2.465178 3.652877 5.666668 3.801630 6.845041 7.788274 3.134201 2.115566 6.471182 3.721232 5.173714 5.887022 4.863810 5.307870 3.372438 3.867765 0.979976 0.000000 3.181666 3.827580 3.838738 3.696094 4.491964 2.447742 5.284417 6.229850 2.963610 2.036127 4.904707 3.084669 3.856422 4.448239 5.140396 5.553348 1.844172 2.410745 0.976878 1.590993 0.000000 6.779474 7.305180 7.475349 4.914453 4.466647 3.417703 2.812233 3.500155 4.409005 4.224158 1.942681 3.654292 3.507193 3.240584 6.099329 6.226785 2.787310 2.968740 4.198651 5.110212 3.640137 0.000000 5.994261 6.518596 6.689875 4.858659 4.193886 2.478087 3.042932 3.877296 4.241992 3.851083 2.353995 3.629049 3.253487 3.151459 6.170386 6.363713 1.877777 2.257801 3.553371 4.394439 2.864586 0.978681 0.000000 7.096538 7.516371 7.868105 5.260851 5.426209 3.962110 3.538340 4.103812 4.896789 4.668518 2.594201 4.229753 4.466800 4.175326 6.264826 6.245750 3.428491 3.790293 4.560025 5.455478 4.089514 0.963307 1.566249 0.000000 6.393117 7.134495 6.841550 3.078216 3.519822 4.490862 3.813872 4.468208 2.501362 2.949252 3.466555 1.464990 2.805124 3.108291 4.405665 4.875090 3.555697 3.199606 3.816079 4.712406 3.637025 2.815266 3.039866 3.538124 0.000000 6.426415 7.230363 6.798664 3.740476 2.548948 4.113160 3.316414 4.013238 2.986628 3.307840 3.202678 2.048615 1.884110 2.285615 5.187793 5.736234 3.246435 2.651071 4.004514 4.825478 3.652537 3.011070 3.082560 3.884489 0.977186 0.000000 6.542461 7.207727 7.099614 3.535075 3.847344 4.161692 3.351806 4.012670 3.031106 3.253681 2.800237 2.072020 2.982739 3.051167 4.777087 5.085853 3.261131 3.076170 3.852282 4.808230 3.561256 1.890587 2.282243 2.575961 0.976466 1.545404 0.000000 6.588403 7.036379 6.877486 2.318269 7.882736 8.141313 8.788510 9.427705 3.248679 3.931956 8.291076 3.830147 7.409007 7.996508 0.963470 1.550135 7.247507 7.289594 5.160801 5.553062 5.922860 6.939374 7.027468 7.148045 5.009390 5.742979 5.492255 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:-3.5847,-2.9693,-.0948;-4.1567,-3.3486,.5809;-3.9426,-3.2473,-.9445;-2.2475,1.8881,-.289;2.4432,-.7039,-2.5579;1.2738,-2.6894,.5416;4.2212,.0431,.0756;5.0801,.4751,.1014;-1.6409,1.1898,-.6517;-1.7626,.25,-.2007;3.7129,.3307,.8533;-.6357,1.4533,-.594;2.2699,-.4631,-1.6415;3.1397,-.2906,-1.2032;-3.3032,3.0507,.1991;-3.4472,3.4024,1.0839;.9783,-1.7855,.3827;1.4125,-1.4907,-.4504;-1.7211,-1.0414,.4286;-2.3896,-1.7265,.2186;-.8353,-1.4532,.42;1.9862,.432,1.7377;1.6002,-.4459,1.5423;1.8927,.5856,2.684;.8135,1.6517,-.5124;1.3055,1.0709,-1.1251;1.2011,1.4679,.3648;-3.797,3.6081,-.4122; 0.7957493 0.4202312 0.3212096 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= 3.56D-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= 314 314 314 314 314 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657411947736 -688.657411948 1 6.864501122968e+02 -2.770180574550e+03 8.183323849570e+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. PT1337.900S Tue Aug 1 12:26:48 2023 -19.29275 -19.27964 -19.27026 -19.26697 -19.26348 -19.26245 -19.25333 -19.24832 -19.24716 -1.19926 -1.16755 -1.16531 -1.15485 -1.15242 -1.15059 -1.14052 -1.13278 -1.13059 -0.71662 -0.69893 -0.69181 -0.68976 -0.67878 -0.67565 -0.67338 -0.66945 -0.66107 -0.65784 -0.57733 -0.56823 -0.55129 -0.53849 -0.53633 -0.52651 -0.51774 -0.50231 -0.49443 -0.47160 -0.47016 -0.46433 -0.46081 -0.45501 -0.45295 -0.44924 -0.44115 -0.12261 -0.10383 -0.09457 -0.07848 -0.07243 -0.05602 -0.04046 -0.02101 -0.02047 -0.01312 -0.00653 -0.00129 0.00618 0.00984 0.01540 0.01964 0.02504 0.03796 0.04185 0.04640 0.04911 0.05402 0.06380 0.06573 0.08073 0.08174 0.08675 0.09155 0.09882 0.10102 0.10911 0.11263 0.11967 0.12498 0.12911 0.13299 0.13848 0.14516 0.14940 0.15862 0.16233 0.16974 0.17669 0.19124 0.20136 0.21423 0.21619 0.22190 0.23729 0.25076 0.27746 0.29464 0.31403 0.33027 0.34906 0.36733 0.37515 0.38044 0.38957 0.39946 0.40900 0.41850 0.42557 0.44017 0.45069 0.45447 0.46629 0.48051 0.49008 0.50390 0.50861 0.52454 0.54105 0.56411 0.77190 0.79031 0.79660 0.80160 0.81234 0.82782 0.84054 0.85162 0.85345 0.85473 0.86872 0.88020 0.88892 0.89369 0.90408 0.91090 0.92326 0.93077 0.93217 0.93993 0.94754 0.95461 0.95598 0.97085 0.98444 1.00164 1.03224 1.09268 1.11311 1.11484 1.11860 1.12268 1.12942 1.14790 1.15971 1.16762 1.18449 1.19362 1.20673 1.21726 1.22919 1.25060 1.25967 1.27423 1.29488 1.30407 1.31012 1.31942 1.32802 1.35367 1.37002 1.38440 1.39813 1.40743 1.41942 1.43171 1.44244 1.45847 1.46278 1.49755 1.51004 1.52011 1.56323 1.57926 1.58454 1.59054 1.59543 1.66302 1.68514 1.72376 1.75551 1.79855 1.83258 1.84196 1.85255 1.88964 1.90292 1.90485 1.92614 1.94368 1.94613 1.97202 2.07056 2.08712 2.10825 2.13477 2.14558 2.15213 2.19054 2.19385 2.21722 2.23445 2.24100 2.26140 2.28641 2.32764 2.37231 2.39942 2.41070 2.43593 2.44076 2.45754 2.49710 2.52410 2.54923 2.57902 2.62140 2.63180 2.65792 2.68233 2.70650 2.71787 2.92833 2.94491 2.94718 2.95163 2.96613 2.98980 2.99334 3.00157 3.00398 3.00846 3.02467 3.03354 3.03843 3.05853 3.09535 3.11807 3.13834 3.15580 3.17216 3.17553 3.18073 3.19037 3.19827 3.21744 3.23147 3.25893 3.51926 3.55406 3.56458 3.56606 3.57553 3.58135 3.59403 3.61064 3.63161 3.72039 3.73117 3.73408 3.75025 3.76512 3.78133 3.78798 3.80692 3.81043 3.82133 4.79284 4.80738 4.83663 4.84802 4.85237 4.88473 4.89768 4.92459 4.93881 5.19107 5.20566 5.23011 5.25139 5.27642 5.30300 5.33093 5.34527 5.48121 5.49143 5.51017 5.51592 5.53349 5.54417 5.54900 5.61239 5.68248 5.73320 49.71006 49.72697 49.74397 49.76095 49.76570 49.77917 49.79470 49.80963 49.83293 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 -0.620043 0.303784 0.306465 0.525419 0.338326 0.315631 -0.636044 0.322515 -0.703328 0.490433 0.343326 0.494999 -0.718654 0.384572 -0.628487 0.313921 -0.657713 0.354613 -0.778416 0.495482 0.380133 -0.671994 0.335365 0.327716 -0.613403 0.333220 0.346853 0.315310 1.00000 -2.8941 -0.5767 0.9494 3.1000 5.1475 -20.5244 -41.0921 -2.1876 -0.1805 6.4771 23.9705 -1.7014 -22.2691 -2.1876 -0.1805 6.4771 -59.0832 -2.2941 5.2908 -137.0428 12.2640 -3.6422 18.5074 -1.1795 11.0003 -1.6871 -1087.3777 -665.5812 -198.3696 211.9359 -7.3446 -120.7013 26.2937 -13.5449 49.3234 42.9554 -313.6608 -182.6217 55.0352 -0.9026 -6.7080 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-166 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF174 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6574119 RMSD=2.289e-09 Dipole=0.7478217,-0.8216644,0.5031129 Quadrupole=10.2863518,-9.8572142,-0.4291376,-3.3445261,8.4817114,-11.7392903 PG=C01 [X(H19O9)] 0 0.5253807506 -3.2514423164 3.2951437678 0 0.8557075262 -4.1561813607 3.2938359068 0 0.3659028961 -3.019212681 4.2159545083 0 2.748485115 0.5906209984 0.9042519118 0 -2.8593296622 2.1169952373 0.6010627242 0 -2.5261352668 -1.6468809723 -0.1980766586 0 -2.9096215587 1.573581894 -2.6171407384 0 -3.2192043013 2.1663857995 -3.3083331768 0 1.7647001425 0.5928649746 1.0430313251 0 1.3486999534 -0.366971022 1.1278930887 0 -2.1557706937 1.0677565937 -2.9658688354 0 1.2495648014 1.1086744547 0.3002364233 0 -2.3342573086 1.6165395403 -0.0326952056 0 -2.7131493558 1.7743706442 -0.9327023531 0 4.387584968 0.6447261847 0.7834155268 0 4.9571266583 0.2492100825 0.1152001376 0 -1.7635643652 -1.0576205449 -0.2259672537 0 -2.0951420244 -0.1586483505 0.0008278491 0 0.6333312783 -1.6133070091 1.1114780778 0 0.5929602553 -2.1822910665 1.9083350229 0 -0.2622980884 -1.5459594842 0.7272873151 0 -0.64238413 -0.0899680729 -2.5872597284 0 -1.0044848376 -0.6893005045 -1.9035200448 0 -0.2228931978 -0.6373692514 -3.2598210603 0 0.3865382099 1.7334980875 -0.7052361816 0 -0.505955088 1.9323044116 -0.3605261956 0 0.2271364711 1.1892728951 -1.5001551069 0 4.93946165 1.2234695016 1.3207812141 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:.5254,-3.2514,3.2951;.8557,-4.1562,3.2938;.3659,-3.0192,4.216;2.7485,.5906,.9043;-2.8593,2.117,.6011;-2.5261,-1.6469,-.1981;-2.9096,1.5736,-2.6171;-3.2192,2.1664,-3.3083;1.7647,.5929,1.043;1.3487,-.367,1.1279;-2.1558,1.0678,-2.9659;1.2496,1.1087,.3002;-2.3343,1.6165,-.0327;-2.7131,1.7744,-.9327;4.3876,.6447,.7834;4.9571,.2492,.1152;-1.7636,-1.0576,-.226;-2.0951,-.1586,.0008;.6333,-1.6133,1.1115;.593,-2.1823,1.9083;-.2623,-1.546,.7273;-.6424,-.09,-2.5873;-1.0045,-.6893,-1.9035;-.2229,-.6374,-3.2598;.3865,1.7335,-.7052;-.506,1.9323,-.3605;.2271,1.1893,-1.5002;4.9395,1.2235,1.3208; 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/ CONF174 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 45 576.7635090833 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) -0.0228437352 0.000000 0.963156 0.000000 0.962941 1.543667 0.000000 5.041826 5.641352 5.447474 0.000000 6.894524 7.772083 7.060467 5.819736 0.000000 4.908050 5.470549 5.452600 5.834652 3.862176 0.000000 8.368704 9.052488 8.860813 6.736512 3.264148 4.046024 0.000000 9.326344 10.008416 9.816228 7.472766 3.926236 4.969411 0.961772 0.000000 4.624567 5.333463 5.007113 0.993528 4.888759 4.996807 6.017304 6.800709 0.000000 3.700676 4.392319 4.187648 1.710671 4.914789 4.290771 5.993691 6.853010 1.049544 0.000000 8.065007 8.691515 8.639487 6.265558 3.784032 3.894496 0.972503 1.566895 5.627335 5.576616 0.000000 5.338963 6.069223 5.757878 1.697049 4.241488 4.700778 5.101574 5.840413 1.040754 1.694808 4.718626 0.000000 6.553571 7.386880 6.843397 5.269217 0.963227 3.273237 2.648065 3.437334 4.359650 4.341135 2.989403 3.634907 0.000000 7.322674 8.109982 7.679041 5.882611 1.578352 3.504228 1.707703 2.460364 5.034939 5.032894 2.223452 4.203141 0.989183 0.000000 6.033699 6.467231 6.432783 1.644438 7.397202 7.349443 8.104059 8.770467 2.636212 3.221338 7.553250 3.208719 6.840586 7.391995 0.000000 6.481279 6.806823 6.969800 2.370076 8.051191 7.726093 8.432400 9.069098 3.342238 3.798153 7.794634 3.810372 7.419956 7.890333 0.962976 0.000000 4.738180 5.371283 5.302183 4.934844 3.458738 0.964116 3.735557 4.691917 4.096719 3.463542 3.489716 3.748156 2.741200 3.069423 6.461693 6.855063 0.000000 5.223508 5.960846 5.657461 4.983804 2.474433 1.562099 3.243109 4.197600 4.068088 3.629562 3.210768 3.589264 1.791533 2.233825 6.579028 7.064979 0.984648 0.000000 2.731947 3.358325 3.418459 3.061718 5.135597 3.420276 6.050733 6.975876 2.480297 1.437141 5.620672 2.906379 4.532949 5.182081 4.393263 4.812146 2.800474 3.285444 0.000000 1.752395 2.425880 2.465178 3.652877 5.666668 3.801630 6.845041 7.788274 3.134201 2.115566 6.471182 3.721232 5.173714 5.887022 4.863810 5.307870 3.372438 3.867765 0.979976 0.000000 3.181666 3.827580 3.838738 3.696094 4.491964 2.447742 5.284417 6.229850 2.963610 2.036127 4.904707 3.084669 3.856422 4.448239 5.140396 5.553348 1.844172 2.410745 0.976878 1.590993 0.000000 6.779474 7.305180 7.475349 4.914453 4.466647 3.417703 2.812233 3.500155 4.409005 4.224158 1.942681 3.654292 3.507193 3.240584 6.099329 6.226785 2.787310 2.968740 4.198651 5.110212 3.640137 0.000000 5.994261 6.518596 6.689875 4.858659 4.193886 2.478087 3.042932 3.877296 4.241992 3.851083 2.353995 3.629049 3.253487 3.151459 6.170386 6.363713 1.877777 2.257801 3.553371 4.394439 2.864586 0.978681 0.000000 7.096538 7.516371 7.868105 5.260851 5.426209 3.962110 3.538340 4.103812 4.896789 4.668518 2.594201 4.229753 4.466800 4.175326 6.264826 6.245750 3.428491 3.790293 4.560025 5.455478 4.089514 0.963307 1.566249 0.000000 6.393117 7.134495 6.841550 3.078216 3.519822 4.490862 3.813872 4.468208 2.501362 2.949252 3.466555 1.464990 2.805124 3.108291 4.405665 4.875090 3.555697 3.199606 3.816079 4.712406 3.637025 2.815266 3.039866 3.538124 0.000000 6.426415 7.230363 6.798664 3.740476 2.548948 4.113160 3.316414 4.013238 2.986628 3.307840 3.202678 2.048615 1.884110 2.285615 5.187793 5.736234 3.246435 2.651071 4.004514 4.825478 3.652537 3.011070 3.082560 3.884489 0.977186 0.000000 6.542461 7.207727 7.099614 3.535075 3.847344 4.161692 3.351806 4.012670 3.031106 3.253681 2.800237 2.072020 2.982739 3.051167 4.777087 5.085853 3.261131 3.076170 3.852282 4.808230 3.561256 1.890587 2.282243 2.575961 0.976466 1.545404 0.000000 6.588403 7.036379 6.877486 2.318269 7.882736 8.141313 8.788510 9.427705 3.248679 3.931956 8.291076 3.830147 7.409007 7.996508 0.963470 1.550135 7.247507 7.289594 5.160801 5.553062 5.922860 6.939374 7.027468 7.148045 5.009390 5.742979 5.492255 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:-3.5847,-2.9693,-.0948;-4.1567,-3.3486,.5809;-3.9426,-3.2473,-.9445;-2.2475,1.8881,-.289;2.4432,-.7039,-2.5579;1.2738,-2.6894,.5416;4.2212,.0431,.0756;5.0801,.4751,.1014;-1.6409,1.1898,-.6517;-1.7626,.25,-.2007;3.7129,.3307,.8533;-.6357,1.4533,-.594;2.2699,-.4631,-1.6415;3.1397,-.2906,-1.2032;-3.3032,3.0507,.1991;-3.4472,3.4024,1.0839;.9783,-1.7855,.3827;1.4125,-1.4907,-.4504;-1.7211,-1.0414,.4286;-2.3896,-1.7265,.2186;-.8353,-1.4532,.42;1.9862,.432,1.7377;1.6002,-.4459,1.5423;1.8927,.5856,2.684;.8135,1.6517,-.5124;1.3055,1.0709,-1.1251;1.2011,1.4679,.3648;-3.797,3.6081,-.4122; 0.7957493 0.4202312 0.3212096 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= 2.18D-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= 554 550 554 554 554 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.665280925569 -688.684033147635 -0.018752222066 -688.684117403037 -0.000084255402 -688.684159493483 -0.000042090445 -688.684171220532 -0.000011727050 -688.684171366068 -0.000000145536 -688.684171412738 -0.000000046670 -688.684171414169 -0.000000001432 -688.684171414234 -0.000000000065 -688.684171414 9 6.863813737634e+02 -2.770183908244e+03 8.183776977182e+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. PT1109.800S Tue Aug 1 12:29:07 2023 -19.29351 -19.27965 -19.26948 -19.26617 -19.26311 -19.26186 -19.25419 -19.24931 -19.24685 -1.19917 -1.16658 -1.16395 -1.15374 -1.15090 -1.14931 -1.13979 -1.13255 -1.12924 -0.71627 -0.69865 -0.69034 -0.68874 -0.67733 -0.67424 -0.67195 -0.66910 -0.66052 -0.65649 -0.57781 -0.56810 -0.55145 -0.53829 -0.53643 -0.52691 -0.51863 -0.50256 -0.49570 -0.47275 -0.47004 -0.46429 -0.46075 -0.45578 -0.45443 -0.45073 -0.44167 -0.12355 -0.10470 -0.09511 -0.07977 -0.07326 -0.05703 -0.04144 -0.02289 -0.02191 -0.01442 -0.00716 -0.00210 0.00514 0.00887 0.01403 0.01932 0.02408 0.03614 0.04096 0.04441 0.04788 0.05286 0.06194 0.06444 0.07716 0.07885 0.08441 0.08891 0.09584 0.09795 0.10465 0.11048 0.11513 0.12055 0.12707 0.13053 0.13576 0.14329 0.14553 0.15420 0.15723 0.16554 0.16937 0.18638 0.19610 0.20671 0.20907 0.21613 0.22489 0.24335 0.26687 0.28401 0.29773 0.31279 0.33395 0.35176 0.35852 0.36216 0.36382 0.37090 0.37765 0.38179 0.38656 0.39350 0.40297 0.41143 0.43008 0.43330 0.43752 0.45867 0.46268 0.47287 0.47580 0.48437 0.49288 0.50060 0.50449 0.50912 0.52313 0.52754 0.53348 0.55120 0.56369 0.58373 0.59009 0.60389 0.61802 0.62094 0.62506 0.63360 0.63906 0.64749 0.65080 0.66554 0.67073 0.68045 0.68876 0.70966 0.71790 0.72930 0.73268 0.74890 0.74954 0.76318 0.76860 0.77711 0.78077 0.78501 0.78902 0.79708 0.80079 0.81797 0.83003 0.83508 0.84458 0.85700 0.86072 0.86442 0.87077 0.88057 0.89151 0.89763 0.90270 0.91124 0.91749 0.92780 0.93029 0.93301 0.94370 0.95718 0.96574 0.96958 0.98152 0.99287 1.00028 1.00253 1.01612 1.02237 1.03089 1.03784 1.04097 1.05344 1.05682 1.07286 1.08270 1.09004 1.09795 1.10611 1.10808 1.12863 1.12951 1.15058 1.15364 1.16092 1.17805 1.18630 1.19398 1.20589 1.21663 1.22692 1.23489 1.24961 1.25216 1.26190 1.26612 1.27878 1.29439 1.31842 1.33772 1.35611 1.35970 1.36543 1.37335 1.37512 1.39150 1.40248 1.40703 1.41982 1.43150 1.43527 1.45093 1.45588 1.47322 1.47962 1.49413 1.50911 1.53940 1.55587 1.57138 1.58217 1.60652 1.64703 1.65858 1.68559 1.70707 1.74222 1.75805 1.78342 1.83021 1.85644 1.87329 1.90786 1.93225 1.98864 2.02006 2.04144 2.07002 2.08667 2.09823 2.11151 2.14539 2.19163 2.54598 2.56088 2.56168 2.57312 2.59945 2.60427 2.63148 2.63729 2.64734 2.66164 2.68362 2.74129 2.75724 2.78422 2.79193 2.80970 2.86041 2.88536 2.90650 2.92445 2.92895 2.96805 2.99438 3.01166 3.02861 3.03545 3.06901 3.08062 3.08846 3.10327 3.11855 3.13693 3.15123 3.15852 3.17120 3.17906 3.18698 3.19211 3.19782 3.20939 3.21266 3.21485 3.23347 3.24956 3.25452 3.26604 3.29462 3.29614 3.30224 3.31526 3.33402 3.34314 3.34685 3.35976 3.36397 3.36947 3.38156 3.39078 3.41017 3.41978 3.43026 3.45436 3.46663 3.52715 3.55629 3.56866 3.66381 3.69954 3.72496 3.74039 3.74638 3.76306 3.81349 3.83479 3.84739 3.86455 3.87539 3.88116 3.88816 3.89916 3.91044 3.92536 3.95665 3.96350 3.97904 3.99679 4.00560 4.00709 4.03058 4.06509 4.09199 4.10207 4.12512 4.13797 4.20912 4.23504 4.24896 4.27621 4.28350 4.29286 4.29661 4.31005 4.43992 4.45232 4.49161 4.50083 4.51257 4.52196 4.52307 4.59945 4.63123 4.64757 4.65900 4.67420 4.68576 4.69439 4.71453 4.73687 4.75012 4.78164 4.81581 4.86142 4.87622 4.93268 4.94231 4.96513 4.98865 5.00319 5.01254 5.02506 5.03492 5.05093 5.05805 5.07839 5.08352 5.08770 5.09317 5.10688 5.10725 5.10886 5.11195 5.12817 5.13238 5.13700 5.15972 5.16623 5.17612 5.20572 5.20712 5.22702 5.24823 5.25218 5.27274 5.28317 5.29759 5.30280 5.30867 5.32325 5.32869 5.34183 5.35412 5.36498 5.37843 5.39192 5.41351 5.42306 5.43722 5.43800 5.44414 5.45110 5.45744 5.46062 5.47044 5.47637 5.48802 5.49908 5.53251 5.54478 5.59225 5.60276 5.61389 5.62690 5.63910 5.64629 5.64847 5.65941 5.66942 5.67733 5.69655 5.70804 5.73105 5.75249 6.55649 6.62015 6.80587 6.82107 6.83395 6.84934 6.85786 6.87069 6.87467 6.88341 6.88811 6.89067 6.90860 6.92317 6.93549 6.95752 6.96434 6.99070 7.02188 14.18755 14.20235 14.20530 14.21815 14.22210 14.22589 14.23225 14.24557 14.25051 14.26286 14.27580 14.28060 14.28395 14.28719 14.29525 14.31115 14.31965 14.32210 14.34102 14.34271 14.35382 14.35914 14.36441 14.36506 14.37376 14.39615 14.42847 14.53362 14.53936 14.54596 14.55260 14.56363 14.57141 14.57339 14.58223 14.70662 14.74549 14.91695 14.91966 14.92647 14.93097 14.94565 14.94911 14.96004 14.96461 49.83308 49.84692 49.86539 49.87363 49.89145 49.90418 49.91652 49.92993 49.95591 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 -0.504710 0.250436 0.250585 0.497874 0.285484 0.272536 -0.585465 0.258113 -0.806859 0.588398 0.333823 0.600298 -0.660304 0.406388 -0.498721 0.249475 -0.635579 0.371325 -0.783339 0.451946 0.381371 -0.612650 0.347996 0.283575 -0.649114 0.324440 0.329812 0.252867 1.00000 -2.8777 -0.4849 0.8793 3.0478 4.3640 -20.8844 -40.9780 -2.3459 -0.2461 6.1707 23.5301 -1.7182 -21.8119 -2.3459 -0.2461 6.1707 -55.7520 -1.8112 4.8669 -133.0996 12.1534 -3.8796 17.6027 -0.8986 10.7156 -1.1269 -1107.5871 -675.8530 -199.1345 199.4070 -9.6005 -118.4294 23.6808 -13.3072 49.1011 26.7980 -314.5614 -182.0570 52.3552 -0.3931 -6.2242 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-166 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF174 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6841714 RMSD=6.954e-09 Dipole=0.7598389,-0.7774197,0.5060717 Quadrupole=10.1911184,-9.6057526,-0.5853658,-3.2664989,8.4114273,-11.3925746 PG=C01 [X(H19O9)] 0 0.5253807506 -3.2514423164 3.2951437678 0 0.8557075262 -4.1561813607 3.2938359068 0 0.3659028961 -3.019212681 4.2159545083 0 2.748485115 0.5906209984 0.9042519118 0 -2.8593296622 2.1169952373 0.6010627242 0 -2.5261352668 -1.6468809723 -0.1980766586 0 -2.9096215587 1.573581894 -2.6171407384 0 -3.2192043013 2.1663857995 -3.3083331768 0 1.7647001425 0.5928649746 1.0430313251 0 1.3486999534 -0.366971022 1.1278930887 0 -2.1557706937 1.0677565937 -2.9658688354 0 1.2495648014 1.1086744547 0.3002364233 0 -2.3342573086 1.6165395403 -0.0326952056 0 -2.7131493558 1.7743706442 -0.9327023531 0 4.387584968 0.6447261847 0.7834155268 0 4.9571266583 0.2492100825 0.1152001376 0 -1.7635643652 -1.0576205449 -0.2259672537 0 -2.0951420244 -0.1586483505 0.0008278491 0 0.6333312783 -1.6133070091 1.1114780778 0 0.5929602553 -2.1822910665 1.9083350229 0 -0.2622980884 -1.5459594842 0.7272873151 0 -0.64238413 -0.0899680729 -2.5872597284 0 -1.0044848376 -0.6893005045 -1.9035200448 0 -0.2228931978 -0.6373692514 -3.2598210603 0 0.3865382099 1.7334980875 -0.7052361816 0 -0.505955088 1.9323044116 -0.3605261956 0 0.2271364711 1.1892728951 -1.5001551069 0 4.93946165 1.2234695016 1.3207812141