Gaussian 16 GINC-CIBELES2-190 LAMSABHI Optimization basicity/ CONF203 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9519,-2.0284,.462;-2.438,-2.2724,-.3595;-2.0926,-2.7526,1.0779;.4894,1.2456,1.562;1.964,.2269,-2.8057;-.0921,-1.7917,.1537;3.596,1.0636,-.1996;3.175,.851,.6466;-.2743,1.8391,1.2634;-1.159,1.3183,1.3191;4.4978,.7395,-.1512;-.1049,2.1311,.2741;1.703,.3634,-1.8915;2.5222,.581,-1.3791;1.6516,.2113,1.7661;1.8392,-.0983,2.6564;.8575,-1.5894,.1183;1.0319,-1.1749,-.7396;-2.3975,.5069,1.3037;-2.3264,-.4376,1.0461;-3.0487,.5909,2.0028;-3.2593,-2.7106,-1.7674;-3.1381,-3.53,-2.2516;-4.1168,-2.3641,-2.0232;.1453,2.396,-1.1185;.5497,3.2431,-1.3216;.6963,1.6894,-1.5338;1.3745,-.5801,1.2066; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228802/Gau-10751.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228802/" 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/ CONF203 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 1 1 1 2 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 25 25 2 3 20 22 9 15 13 17 8 11 14 10 12 19 25 14 27 16 28 18 28 20 21 23 24 26 27 0.9852 0.9611 1.7355 1.6879 1.0122 1.5691 0.9606 0.9716 0.9687 0.9595 1.6665 1.0281 1.0454 1.4807 1.4395 0.9904 1.7028 0.9611 1.008 0.9686 1.5717 0.9815 0.959 0.9595 0.9596 0.9604 0.9876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 11 4 4 10 5 5 14 7 4 4 16 6 6 18 10 10 20 2 2 23 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 14 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 20 20 11 14 14 10 12 12 14 27 27 13 16 28 28 18 28 28 20 21 21 23 24 24 26 27 27 105.9826 113.6526 116.3277 106.878 105.9388 122.919 109.6516 108.702 109.4047 107.3856 118.1145 102.0793 164.306 118.5167 103.9923 108.3589 107.2969 115.4653 106.2145 117.9991 120.8183 108.9546 125.5341 124.296 106.6613 116.1054 111.8443 107.8955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 9 9 9 1 13 15 1 9 9 9 1 13 15 2 4 10 12 20 27 28 2 4 10 12 20 27 28 22 15 19 25 19 25 17 22 15 19 25 19 25 17 5 1 6 1 5 1 7 5 1 6 1 5 1 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.9879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.8469 176.1411 175.0748 170.6144 173.4256 174.0075 179.2104 171.6389 182.5762 182.8891 182.159 168.97 190.6991 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 2 2 3 3 3 3 20 20 8 10 10 12 12 8 11 4 4 12 12 4 4 10 10 5 27 5 5 14 14 4 4 16 16 1 1 1 1 1 1 1 1 7 9 9 9 9 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 19 19 19 19 22 22 22 22 11 15 15 15 15 14 14 19 19 19 19 25 25 25 25 14 14 25 25 25 25 17 17 17 17 10 21 10 21 23 24 23 24 14 16 28 16 28 13 13 20 21 20 21 26 27 26 27 7 7 12 26 12 26 6 18 6 18 -118.4283 98.4901 115.2792 -27.8024 -54.3833 101.541 176.5073 -27.5684 122.567 -74.7433 44.9024 169.017 -71.3372 32.1457 155.1421 -36.0284 102.6406 81.5414 -139.7896 -98.6019 25.6 143.5239 -92.2742 167.5028 42.6144 173.9265 -60.3587 -68.159 57.5559 -43.8319 72.1677 83.5128 -160.4876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 595.6656129557 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= 1.69D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 57 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00081 0.00145 0.00179 0.00219 0.00301 0.00342 0.00356 0.00437 0.00736 0.00761 0.00998 0.01126 0.01280 0.01507 0.01621 0.01890 0.02020 0.02404 0.02428 0.02609 0.02800 0.02943 0.03022 0.03509 0.03928 0.04968 0.05129 0.05323 0.06017 0.06420 0.06767 0.07197 0.07925 0.08059 0.08458 0.08930 0.09191 0.09818 0.10504 0.10970 0.11540 0.12148 0.13342 0.14160 0.14358 0.14891 0.15366 0.15963 0.16241 0.16629 0.18306 0.21494 0.26755 0.32261 0.38912 0.42377 0.42598 0.47193 0.48246 0.49964 0.50192 0.51946 0.52992 0.53375 0.53683 0.55270 0.55317 0.55384 0.55505 0.55581 0.55597 0.56532 0.56612 0.61764 0.80018 1.87117 3.02083 -3.08680824e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 1.86023 1.82274 3.32844 3.27944 1.90799 3.02997 1.82027 1.83938 1.83874 1.81773 3.23396 1.93022 1.95385 2.86538 2.80632 1.86831 3.29582 1.82140 1.89309 1.83867 3.07491 1.85678 1.81737 1.82031 1.82029 1.81970 1.86280 1.84841 2.06471 2.00432 1.88384 1.96399 2.28491 1.88919 1.90695 1.91661 1.87979 2.15074 1.79164 2.78342 2.11191 1.73329 1.89757 1.89600 2.17566 1.94969 2.12333 2.18926 1.90842 2.19692 2.20664 1.85881 2.09244 2.00755 1.88857 3.13810 2.96378 3.05675 3.06205 2.98854 2.98197 2.96475 3.12843 3.00058 3.08887 3.15759 3.28393 2.92597 3.40064 -1.79965 1.03274 2.21362 -1.23718 -1.23078 1.66119 2.77149 -0.61973 2.52085 -1.20195 0.83194 3.06532 -1.18397 0.64887 -3.13508 -1.08050 2.44600 0.97294 -1.78374 -1.94146 0.37179 2.29915 -1.67078 3.02554 0.73232 3.06089 -0.87504 -1.08067 1.26658 -0.87063 1.36198 1.34880 -2.70178 -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 0.00001 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 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -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 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00005 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00000 -0.00000 -0.00000 0.00005 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00009 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00005 -0.00007 0.00001 0.00000 0.00005 -0.00002 -0.00000 -0.00004 0.00000 -0.00005 0.00002 0.00005 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00006 0.00009 -0.00001 -0.00004 -0.00003 -0.00004 0.00001 -0.00002 -0.00005 0.00000 -0.00010 0.00004 0.00003 -0.00008 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00004 -0.00005 0.00002 -0.00001 -0.00003 -0.00007 0.00001 -0.00008 -0.00000 0.00062 0.00033 0.00061 0.00032 0.00012 -0.00008 -0.00009 -0.00004 -0.00005 -0.00018 -0.00006 0.00015 0.00008 0.00013 0.00006 -0.00001 -0.00007 0.00005 -0.00000 0.00015 0.00019 0.00007 -0.00002 0.00006 -0.00003 0.00006 -0.00002 0.00003 -0.00004 -0.00001 -0.00000 0.00002 0.00005 0.00000 -0.00005 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00004 0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00009 -0.00005 -0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00004 -0.00001 0.00001 0.00005 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00005 -0.00000 -0.00001 -0.00004 0.00004 0.00001 0.00004 -0.00001 -0.00002 0.00003 -0.00000 0.00014 0.00001 -0.00005 0.00007 0.00009 -0.00009 0.00008 0.00007 0.00002 0.00005 0.00008 -0.00010 0.00007 -0.00005 -0.00020 -0.00029 -0.00016 -0.00025 -0.00019 0.00002 -0.00010 0.00011 -0.00003 0.00005 0.00005 0.00009 0.00009 -0.00027 -0.00029 0.00019 0.00026 0.00014 0.00021 -0.00001 -0.00005 -0.00001 -0.00004 0.00007 0.00004 -0.00013 -0.00010 -0.00005 -0.00002 -0.00010 -0.00014 -0.00012 -0.00016 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00009 0.00000 0.00005 0.00000 0.00001 -0.00000 -0.00004 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00014 -0.00012 0.00001 -0.00002 0.00006 -0.00001 -0.00002 -0.00007 -0.00001 -0.00004 0.00007 0.00009 -0.00005 0.00000 0.00000 -0.00001 -0.00005 -0.00007 0.00007 -0.00005 -0.00001 -0.00002 -0.00000 0.00000 -0.00004 -0.00003 -0.00000 0.00004 0.00005 -0.00002 -0.00001 0.00007 -0.00010 0.00007 0.00009 0.00003 0.00009 0.00003 -0.00008 0.00006 -0.00008 -0.00026 -0.00028 -0.00024 -0.00025 0.00043 0.00035 0.00052 0.00043 0.00008 -0.00003 -0.00004 0.00005 0.00004 -0.00045 -0.00035 0.00034 0.00034 0.00027 0.00027 -0.00002 -0.00011 0.00005 -0.00004 0.00022 0.00023 -0.00007 -0.00012 0.00000 -0.00005 -0.00005 -0.00016 -0.00009 -0.00020 1.86023 1.82274 3.32844 3.27944 1.90799 3.02992 1.82027 1.83938 1.83873 1.81773 3.23393 1.93023 1.95384 2.86537 2.80641 1.86832 3.29587 1.82141 1.89310 1.83867 3.07487 1.85679 1.81738 1.82031 1.82029 1.81970 1.86280 1.84840 2.06485 2.00420 1.88385 1.96396 2.28497 1.88919 1.90694 1.91653 1.87978 2.15069 1.79171 2.78351 2.11186 1.73329 1.89757 1.89599 2.17561 1.94963 2.12340 2.18921 1.90841 2.19690 2.20664 1.85881 2.09240 2.00752 1.88857 3.13814 2.96384 3.05673 3.06204 2.98861 2.98187 2.96483 3.12852 3.00060 3.08896 3.15762 3.28385 2.92603 3.40056 -1.79991 1.03246 2.21338 -1.23743 -1.23034 1.66154 2.77201 -0.61929 2.52094 -1.20198 0.83190 3.06537 -1.18393 0.64842 -3.13544 -1.08017 2.44634 0.97321 -1.78347 -1.94149 0.37168 2.29920 -1.67082 3.02576 0.73255 3.06082 -0.87516 -1.08067 1.26654 -0.87067 1.36182 1.34871 -2.70198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.001421 0.000306 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.906013e-09 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 1 1 1 2 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 25 25 2 3 20 22 9 15 13 17 8 11 14 10 12 19 25 14 27 16 28 18 28 20 21 23 24 26 27 0.9844 0.9646 1.7613 1.7354 1.0097 1.6034 0.9632 0.9734 0.973 0.9619 1.7113 1.0214 1.0339 1.5163 1.485 0.9887 1.7441 0.9638 1.0018 0.973 1.6272 0.9826 0.9617 0.9633 0.9633 0.9629 0.9858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 8 8 11 4 4 10 5 5 14 7 4 4 16 6 6 18 10 10 20 2 2 23 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 14 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 20 20 11 14 14 10 12 12 14 27 27 13 16 28 28 18 28 28 20 21 21 23 24 24 26 27 27 105.9061 118.2989 114.8391 107.9361 112.5281 130.9155 108.2429 109.2603 109.8135 107.7043 123.2282 102.6534 159.4782 121.0036 99.31 108.7228 108.6329 124.6563 111.7091 121.6579 125.4353 109.3444 125.8743 126.431 106.5019 119.888 115.0241 108.2073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 1 9 9 9 1 13 15 1 9 9 9 1 13 2 4 10 12 20 27 28 2 4 10 12 20 27 22 15 19 25 19 25 17 22 15 19 25 19 25 5 1 6 1 5 1 7 5 1 6 1 5 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.7999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.8123 175.1388 175.4424 171.2307 170.8541 169.8679 179.2458 171.9204 176.9791 180.9169 188.1553 167.646 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 2 2 3 3 3 3 20 20 8 10 10 12 12 8 11 4 4 12 12 4 4 10 10 5 27 5 5 14 14 4 4 16 1 1 1 1 1 1 1 1 7 9 9 9 9 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 19 19 19 19 22 22 22 22 11 15 15 15 15 14 14 19 19 19 19 25 25 25 25 14 14 25 25 25 25 17 17 17 10 21 10 21 23 24 23 24 14 16 28 16 28 13 13 20 21 20 21 26 27 26 27 7 7 12 26 12 26 6 18 6 -103.1122 59.1717 126.8311 -70.885 -70.5184 95.1793 158.7947 -35.5077 144.4343 -68.8667 47.6668 175.6302 -67.8363 37.1772 -179.6271 -61.9084 140.1454 55.7454 -102.2008 -111.2377 21.302 131.7316 -95.7286 173.3505 41.9587 175.3759 -50.1362 -61.9179 72.5699 -49.8832 78.0358 77.2804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0237937794 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9519,-2.0283,.462;-2.438,-2.2724,-.3595;-2.0926,-2.7526,1.0779;.4894,1.2457,1.562;1.964,.2269,-2.8057;-.0921,-1.7917,.1537;3.596,1.0636,-.1996;3.175,.851,.6466;-.2743,1.8391,1.2634;-1.159,1.3183,1.3191;4.4978,.7395,-.1512;-.1049,2.1311,.2741;1.703,.3634,-1.8914;2.5222,.581,-1.3791;1.6516,.2113,1.7661;1.8392,-.0983,2.6564;.8575,-1.5894,.1183;1.0319,-1.1749,-.7396;-2.3975,.5069,1.3037;-2.3264,-.4376,1.0461;-3.0487,.5909,2.0028;-3.2593,-2.7105,-1.7674;-3.1381,-3.53,-2.2516;-4.1168,-2.3641,-2.0232;.1453,2.396,-1.1185;.5497,3.2431,-1.3216;.6963,1.6894,-1.5338;1.3745,-.5801,1.2066; 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0.9048737 0.4438637 0.3998445 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= 320 320 320 320 320 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= 1.64D-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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 1.33757407e+00 -4.89410651e-01 -3.89834210e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.002771558 0.002584128 0.000028130 -0.000678154 -0.000843253 -0.000947751 -0.000628596 -0.002683783 0.002102206 -0.001177846 0.000924429 -0.000134241 0.000513337 -0.000897392 -0.003012184 -0.003284086 -0.001263714 -0.000399985 -0.002035588 0.000573966 -0.001650012 -0.001631400 -0.000757795 0.004224348 -0.000448276 0.000654652 -0.000074616 0.002221748 0.001180915 -0.000033232 0.003862893 -0.000126754 0.000202299 -0.000319235 -0.000723009 0.002085570 -0.002497701 -0.001666194 0.002269911 0.001689295 0.000133034 -0.000715764 0.002192587 0.001705563 -0.001268440 0.001315136 -0.000698418 0.002613483 0.001008312 0.000084335 0.000878235 0.000679821 0.001457933 -0.004009105 0.000602546 0.000772211 -0.000409107 -0.000341137 -0.002145384 -0.000581408 -0.003112744 0.000396500 0.001974872 0.001870834 0.001450123 0.002128415 0.000731795 -0.003306592 -0.002306125 -0.003501938 0.001624754 -0.001306295 -0.000905084 -0.000482368 0.000267532 0.000703414 0.003089465 -0.001727805 0.000439296 -0.000424278 -0.001294372 -0.000040788 -0.000613073 0.001095442 0.004224348 0.001712007 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.659498952733 -688.659499310692 -0.000000357959 -688.659499312723 -0.000000002031 -688.659499314427 -0.000000001704 -688.659499314478 -0.000000000050 -688.659499314495 -0.000000000017 -688.659499314 6 6.864500216514e+02 -2.804599146790e+03 8.353407340758e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364960 LenY= 1415261478 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) PT21718.200S Tue Aug 1 12:38:54 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 -0.778138 0.490315 0.299618 0.445586 0.325237 0.373847 -0.613315 0.337238 -0.604187 0.489258 0.310864 0.462997 -0.731985 0.403892 -0.764307 0.324322 -0.597267 0.303745 -0.701302 0.427329 0.319115 -0.618801 0.309170 0.309726 -0.649558 0.299737 0.411575 0.415288 1.00000 -19.30899 -19.27484 -19.27277 -19.27232 -19.26866 -19.26813 -19.26359 -19.25105 -19.24187 -1.21613 -1.16926 -1.16292 -1.16161 -1.15955 -1.15053 -1.14716 -1.13630 -1.12641 -0.71818 -0.71650 -0.69234 -0.68883 -0.68632 -0.68429 -0.68310 -0.67645 -0.66383 -0.65908 -0.58330 -0.57235 -0.56040 -0.54436 -0.53581 -0.52648 -0.51910 -0.51409 -0.50118 -0.47417 -0.46975 -0.46819 -0.46625 -0.46542 -0.46129 -0.44488 -0.44113 -0.12641 -0.10779 -0.08796 -0.08229 -0.07040 -0.06159 -0.05523 -0.03161 -0.02069 -0.01381 -0.01058 0.00106 0.00349 0.01015 0.02008 0.02062 0.02568 0.03289 0.03658 0.04270 0.04912 0.05690 0.06368 0.06811 0.07534 0.08780 0.09021 0.09082 0.10379 0.10635 0.10986 0.11579 0.11994 0.12498 0.12956 0.13564 0.13886 0.14589 0.15445 0.15752 0.16595 0.17253 0.17852 0.17973 0.18188 0.19307 0.19955 0.21351 0.23072 0.26015 0.27874 0.31835 0.32745 0.33390 0.35346 0.36580 0.37677 0.37726 0.38703 0.40205 0.41352 0.41513 0.42130 0.43376 0.44647 0.45794 0.46724 0.47336 0.47668 0.48406 0.50093 0.51095 0.53529 0.55938 0.75316 0.78508 0.79002 0.80016 0.81825 0.82694 0.84798 0.85594 0.86907 0.87439 0.88577 0.89000 0.89601 0.90667 0.91378 0.92017 0.92701 0.93239 0.94053 0.94732 0.95838 0.96656 0.96882 0.98019 0.99259 1.00018 1.03324 1.07730 1.10376 1.11835 1.12964 1.14707 1.15210 1.15548 1.16568 1.16597 1.17440 1.18805 1.21957 1.22833 1.23031 1.23960 1.26070 1.28542 1.29425 1.29800 1.31575 1.32553 1.33243 1.34109 1.36916 1.38675 1.39963 1.41059 1.42964 1.44201 1.45963 1.46617 1.48094 1.50219 1.50848 1.53648 1.55576 1.56265 1.59309 1.60139 1.61974 1.62310 1.67117 1.70245 1.73603 1.78174 1.79414 1.84169 1.88490 1.88760 1.90025 1.90295 1.90891 1.92434 1.94584 2.02935 2.06267 2.10565 2.12151 2.13050 2.15628 2.17372 2.20341 2.21224 2.21510 2.23758 2.24317 2.25617 2.33379 2.34410 2.36929 2.41310 2.41794 2.42585 2.43435 2.49301 2.51371 2.54686 2.57569 2.59083 2.61215 2.61825 2.64110 2.67838 2.69037 2.71495 2.93812 2.95036 2.96060 2.96613 2.97652 2.97978 2.99438 2.99674 3.00223 3.02590 3.02757 3.03124 3.03866 3.05465 3.06290 3.08030 3.13670 3.15145 3.15864 3.16523 3.16839 3.17981 3.18875 3.20496 3.21905 3.23914 3.49653 3.54983 3.55767 3.56421 3.58060 3.59283 3.60400 3.61503 3.63889 3.69261 3.72481 3.73085 3.76011 3.76523 3.78039 3.78364 3.78785 3.81191 3.81964 4.79445 4.81710 4.82582 4.83985 4.87767 4.89417 4.90107 4.91824 4.96540 5.19115 5.21201 5.23337 5.24966 5.26701 5.30963 5.31488 5.36833 5.47953 5.51792 5.52743 5.53287 5.53356 5.53958 5.54895 5.61122 5.61747 5.68621 49.71650 49.72516 49.74689 49.75589 49.76845 49.78468 49.78978 49.80385 49.82645 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 -0.778531 0.489932 0.298894 0.431512 0.331856 0.393360 -0.652273 0.345714 -0.555265 0.488414 0.334185 0.457587 -0.713299 0.384874 -0.737972 0.328148 -0.670900 0.340270 -0.724996 0.430633 0.331118 -0.622118 0.307955 0.309086 -0.660298 0.306549 0.402190 0.403375 1.00000 1.21245555e+00 -5.16900740e-01 8.01892292e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0818 -1.3138 0.2038 3.3563 5.2729 -32.4933 -43.7004 -1.1800 3.8526 -5.3005 28.9131 -8.8530 -20.0601 -1.1800 3.8526 -5.3005 122.2384 -32.4369 14.5663 27.1662 -65.7772 -7.3967 -12.9183 13.7577 5.5978 10.9747 -696.9120 -540.5602 -397.1461 -198.8915 227.7466 18.3019 -8.2904 -56.3841 -51.9157 -205.1837 -279.3712 -191.0089 -27.1336 38.1448 -1.1759 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6594993 4.972E-9 3.03E-6 13.1779921,-8.6846267,-4.4933654,15.1810117,3.4841671,3.3446446 C01 [X(H19O9)] -0.908561 -0.7392285 -0.6096911 -0.000005092 0.000005971 -0.000002367 0.000004352 -0.000005830 0.000002404 -0.000000285 -0.000000292 -0.000002338 0.000003029 -0.000004366 0.000000494 0.000000941 -0.000001597 0.000000759 0.000002412 0.000000972 0.000000860 0.000003772 -0.000002886 -0.000000253 0.000000634 0.000000649 -0.000003563 0.000004783 0.000005348 0.000001088 -0.000004502 -0.000001695 0.000000819 -0.000001193 0.000000379 0.000000932 -0.000002739 -0.000001675 0.000009201 -0.000000475 -0.000000816 -0.000001225 -0.000002590 0.000002535 0.000001482 -0.000001533 0.000000446 0.000000156 -0.000000861 0.000000525 0.000000302 0.000001426 0.000000197 -0.000006141 -0.000001526 -0.000000784 0.000001861 -0.000002326 -0.000007381 -0.000005185 0.000006191 -0.000002163 0.000002980 -0.000000601 0.000006999 0.000003435 -0.000001510 0.000000420 0.000000744 -0.000001747 0.000001315 0.000000053 0.000000767 -0.000000109 -0.000001543 0.000001092 -0.000002638 -0.000007494 0.000000279 -0.000000883 0.000002157 -0.000003029 0.000005263 0.000000378 0.000000329 0.000002096 0.000000005 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0135,-2.0612,.3828;-2.5195,-2.2513,-.4398;-2.1266,-2.8349,.9476;.5834,1.3137,1.6248;2.0956,-.0325,-2.8145;-.1811,-1.6769,.1217;3.5529,1.0765,-.1198;3.1886,.8392,.7507;-.2011,1.8459,1.2774;-1.0491,1.2941,1.4177;4.5058,1.1688,-.027;-.0671,2.0325,.2693;1.8048,.2153,-1.9303;2.6055,.4766,-1.4126;1.7573,.2548,1.8925;1.9496,-.0586,2.7834;.7497,-1.3939,.152;1.0002,-1.0546,-.7248;-2.2189,.3549,1.6385;-2.2744,-.515,1.1851;-3.0957,.6164,1.9345;-3.3976,-2.6049,-1.8943;-3.1473,-3.2531,-2.5614;-4.3022,-2.3414,-2.0948;.0976,2.185,-1.1986;.2831,3.0526,-1.5731;.7034,1.5316,-1.6204;1.4104,-.5124,1.3496; Gaussian 16 GINC-CIBELES2-190 LAMSABHI Optimization basicity/ CONF203 gas EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0135,-2.0612,.3828;-2.5195,-2.2513,-.4398;-2.1266,-2.8349,.9476;.5834,1.3137,1.6248;2.0956,-.0325,-2.8145;-.1811,-1.6769,.1217;3.5529,1.0765,-.1198;3.1886,.8392,.7507;-.2011,1.8459,1.2774;-1.0491,1.2941,1.4177;4.5058,1.1688,-.027;-.0671,2.0325,.2693;1.8048,.2153,-1.9303;2.6055,.4766,-1.4126;1.7573,.2548,1.8925;1.9496,-.0586,2.7834;.7497,-1.3939,.152;1.0002,-1.0546,-.7248;-2.2189,.3549,1.6385;-2.2744,-.515,1.1851;-3.0957,.6164,1.9345;-3.3976,-2.6049,-1.8943;-3.1473,-3.2531,-2.5614;-4.3022,-2.3414,-2.0948;.0976,2.185,-1.1986;.2831,3.0526,-1.5731;.7034,1.5316,-1.6204;1.4104,-.5124,1.3496; Optimization basicity/ CONF203 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/CONF203/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 1 1 1 2 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 25 25 2 3 20 22 9 15 13 17 8 11 14 10 12 19 25 14 27 16 28 18 28 20 21 23 24 26 27 0.9844 0.9646 1.7613 1.7354 1.0097 1.6034 0.9632 0.9734 0.973 0.9619 1.7113 1.0214 1.0339 1.5163 1.485 0.9887 1.7441 0.9638 1.0018 0.973 1.6272 0.9826 0.9617 0.9633 0.9633 0.9629 0.9858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 11 4 4 10 5 5 14 7 4 4 16 6 6 18 10 10 20 2 2 23 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 14 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 20 20 11 14 14 10 12 12 14 27 27 13 16 28 28 18 28 28 20 21 21 23 24 24 26 27 27 105.9061 118.2989 114.8391 107.9361 112.5281 130.9155 108.2429 109.2603 109.8135 107.7043 123.2282 102.6534 159.4782 121.0036 99.31 108.7228 108.6329 124.6563 111.7091 121.6579 125.4353 109.3444 125.8743 126.431 106.5019 119.888 115.0241 108.2073 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 9 9 9 1 13 15 1 9 9 9 1 13 15 2 4 10 12 20 27 28 2 4 10 12 20 27 28 22 15 19 25 19 25 17 22 15 19 25 19 25 17 5 1 6 1 5 1 7 5 1 6 1 5 1 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.7999 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.8123 175.1388 175.4424 171.2307 170.8541 169.8679 179.2458 171.9204 176.9791 180.9169 188.1553 167.646 194.8423 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 2 2 3 3 3 3 20 20 8 10 10 12 12 8 11 4 4 12 12 4 4 10 10 5 27 5 5 14 14 4 4 16 16 1 1 1 1 1 1 1 1 7 9 9 9 9 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 19 19 19 19 22 22 22 22 11 15 15 15 15 14 14 19 19 19 19 25 25 25 25 14 14 25 25 25 25 17 17 17 17 10 21 10 21 23 24 23 24 14 16 28 16 28 13 13 20 21 20 21 26 27 26 27 7 7 12 26 12 26 6 18 6 18 -103.1122 59.1717 126.8311 -70.885 -70.5184 95.1793 158.7947 -35.5077 144.4343 -68.8667 47.6668 175.6302 -67.8363 37.1772 -179.6271 -61.9084 140.1454 55.7454 -102.2008 -111.2377 21.302 131.7316 -95.7286 173.3505 41.9587 175.3759 -50.1362 -61.9179 72.5699 -49.8832 78.0358 77.2804 -154.8005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00061 0.00079 0.00088 0.00125 0.00158 0.00171 0.00330 0.00374 0.00413 0.00622 0.00636 0.00747 0.00843 0.00877 0.01056 0.01183 0.01260 0.01326 0.01400 0.01451 0.01568 0.01638 0.01752 0.01888 0.01987 0.02075 0.02139 0.02206 0.02246 0.02286 0.02416 0.02492 0.02740 0.03057 0.03095 0.03366 0.03617 0.03870 0.04186 0.04440 0.05960 0.06388 0.06539 0.06955 0.07203 0.08363 0.08641 0.08798 0.09863 0.10343 0.10482 0.19576 0.21568 0.28434 0.34327 0.36018 0.38790 0.43168 0.45052 0.45194 0.46176 0.47350 0.47746 0.47960 0.48324 0.52057 0.53349 0.53451 0.53542 0.53734 0.53785 0.53949 0.54174 0.54318 0.65316 1.62067 2.46220 Angle between quadratic step and forces= 79.57 degrees. 1 2 0.00041591 0.00000021 0.00000014 0.00000001 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 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 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 1.86023 1.82274 3.32844 3.27944 1.90799 3.02997 1.82027 1.83938 1.83874 1.81773 3.23396 1.93022 1.95385 2.86538 2.80632 1.86831 3.29582 1.82140 1.89309 1.83867 3.07491 1.85678 1.81737 1.82031 1.82029 1.81970 1.86280 1.84841 2.06471 2.00432 1.88384 1.96399 2.28491 1.88919 1.90695 1.91661 1.87979 2.15074 1.79164 2.78342 2.11191 1.73329 1.89757 1.89600 2.17566 1.94969 2.12333 2.18926 1.90842 2.19692 2.20664 1.85881 2.09244 2.00755 1.88857 3.13810 2.96378 3.05675 3.06205 2.98854 2.98197 2.96475 3.12843 3.00058 3.08887 3.15759 3.28393 2.92597 3.40064 -1.79965 1.03274 2.21362 -1.23718 -1.23078 1.66119 2.77149 -0.61973 2.52085 -1.20195 0.83194 3.06532 -1.18397 0.64887 -3.13508 -1.08050 2.44600 0.97294 -1.78374 -1.94146 0.37179 2.29915 -1.67078 3.02554 0.73232 3.06089 -0.87504 -1.08067 1.26658 -0.87063 1.36198 1.34880 -2.70178 -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 0.00001 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 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -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 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00009 0.00006 0.00006 -0.00032 0.00000 -0.00001 -0.00002 -0.00000 -0.00003 0.00004 -0.00011 -0.00011 0.00040 -0.00000 0.00026 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00004 0.00029 -0.00010 0.00001 0.00004 0.00026 0.00001 -0.00005 -0.00011 -0.00003 0.00016 0.00011 0.00023 -0.00015 0.00003 0.00001 -0.00001 -0.00010 -0.00003 0.00010 -0.00016 0.00008 0.00005 0.00005 -0.00001 0.00000 0.00007 -0.00002 0.00009 0.00010 0.00002 -0.00007 0.00001 -0.00011 0.00010 0.00008 0.00007 0.00010 0.00002 -0.00002 -0.00010 0.00000 -0.00013 -0.00013 -0.00026 -0.00026 0.00079 0.00127 0.00077 0.00126 0.00055 -0.00009 -0.00009 0.00002 0.00001 -0.00102 -0.00045 0.00035 0.00031 0.00025 0.00022 -0.00014 -0.00008 -0.00004 0.00002 0.00083 0.00059 -0.00014 -0.00010 0.00007 0.00011 0.00002 -0.00011 -0.00013 -0.00026 -0.00001 0.00000 -0.00009 0.00006 0.00006 -0.00032 0.00000 -0.00001 -0.00002 -0.00000 -0.00003 0.00004 -0.00011 -0.00011 0.00040 -0.00000 0.00026 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00004 0.00029 -0.00010 0.00001 0.00004 0.00026 0.00001 -0.00005 -0.00011 -0.00003 0.00016 0.00011 0.00023 -0.00015 0.00003 0.00001 -0.00001 -0.00010 -0.00003 0.00010 -0.00016 0.00008 0.00005 0.00005 -0.00001 0.00000 0.00007 -0.00002 0.00009 0.00010 0.00002 -0.00007 0.00001 -0.00011 0.00010 0.00008 0.00007 0.00010 0.00002 -0.00002 -0.00010 0.00000 -0.00013 -0.00013 -0.00026 -0.00026 0.00079 0.00127 0.00077 0.00126 0.00055 -0.00009 -0.00009 0.00002 0.00001 -0.00102 -0.00045 0.00035 0.00031 0.00025 0.00022 -0.00014 -0.00008 -0.00004 0.00002 0.00083 0.00059 -0.00014 -0.00010 0.00007 0.00011 0.00002 -0.00011 -0.00013 -0.00026 1.86023 1.82274 3.32836 3.27950 1.90804 3.02964 1.82027 1.83937 1.83872 1.81772 3.23392 1.93026 1.95374 2.86527 2.80672 1.86831 3.29608 1.82141 1.89310 1.83867 3.07488 1.85678 1.81737 1.82031 1.82029 1.81970 1.86277 1.84837 2.06500 2.00422 1.88385 1.96402 2.28516 1.88920 1.90691 1.91650 1.87976 2.15089 1.79175 2.78365 2.11176 1.73332 1.89758 1.89599 2.17557 1.94966 2.12343 2.18910 1.90850 2.19697 2.20668 1.85880 2.09244 2.00762 1.88855 3.13819 2.96388 3.05676 3.06198 2.98855 2.98185 2.96485 3.12851 3.00064 3.08897 3.15761 3.28391 2.92588 3.40064 -1.79977 1.03261 2.21336 -1.23744 -1.22999 1.66247 2.77226 -0.61847 2.52141 -1.20204 0.83185 3.06535 -1.18395 0.64784 -3.13553 -1.08016 2.44631 0.97319 -1.78352 -1.94161 0.37171 2.29911 -1.67076 3.02637 0.73291 3.06075 -0.87514 -1.08060 1.26669 -0.87060 1.36187 1.34867 -2.70204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.001883 0.000416 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.978424e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 594.1725635762 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) -0.0236718282 0.000000 0.984393 0.000000 0.964554 1.555583 0.000000 4.435725 5.157515 5.001305 0.000000 5.587729 5.644580 6.311361 4.879213 0.000000 1.890369 2.472574 2.409976 3.433230 4.063087 0.000000 6.409488 6.931844 6.978127 3.452237 3.258054 4.645608 0.000000 5.967339 6.599352 6.464447 2.788631 3.829530 4.252190 0.973018 0.000000 4.398902 5.011138 5.072108 1.009663 5.054436 3.707593 4.078815 3.575073 0.000000 3.641258 4.264096 4.293082 1.645727 5.436960 3.355567 4.856924 4.313969 1.021426 0.000000 7.287086 7.824502 7.808198 4.258536 3.875890 5.485155 0.961900 1.564760 4.931056 5.741114 0.000000 4.534221 4.986809 5.328479 1.666473 4.295499 3.714035 3.764219 3.500719 1.033932 1.681745 4.663169 0.000000 5.011182 5.196659 5.748178 3.916254 0.963244 3.425629 2.659940 3.080906 4.119691 4.529610 3.439082 3.412342 0.000000 5.567660 5.886741 6.239320 3.743783 1.576236 3.841452 1.711336 2.269670 4.121739 4.694197 2.451566 3.520310 0.988668 0.000000 4.675569 5.478222 5.052039 1.603389 4.727838 3.259433 2.819324 1.921958 2.597158 3.030106 3.474806 3.020406 3.823246 3.419383 0.000000 5.047633 5.930425 5.262412 2.256529 5.599876 3.773977 3.505376 2.544252 3.243561 3.561939 3.992406 3.841875 4.723876 4.280566 0.963846 0.000000 2.851992 3.431252 3.314012 3.086695 3.530559 0.973358 3.746207 3.360538 3.559081 3.473211 4.550539 3.524314 2.835258 3.064403 2.600444 3.185396 0.000000 3.364848 3.728486 3.967749 3.362081 2.571244 1.580917 3.379918 3.248548 3.723645 3.782431 4.209511 3.414330 1.926990 2.322650 3.022908 3.768448 0.972982 0.000000 2.730627 3.346980 3.265080 2.961767 6.212384 3.252906 6.076624 5.501247 2.534730 1.516293 6.975519 3.052695 5.380083 5.709542 3.985514 4.342576 3.752416 4.234925 0.000000 1.761337 2.390664 2.336664 3.421201 5.943650 2.619706 6.180073 5.645144 3.143463 2.197379 7.090588 3.492976 5.184513 5.616547 4.165040 4.539284 3.314417 3.829149 0.982566 0.000000 3.278505 3.767458 3.718179 3.757375 7.065718 4.128040 6.973942 6.398752 3.212831 2.216970 7.869962 3.735084 6.254014 6.612668 4.866624 5.160545 4.691093 5.161528 0.961711 1.586298 0.000000 2.719742 1.735406 3.121678 6.602111 6.135084 3.907934 8.062925 7.889013 6.331462 5.629105 8.954998 6.105650 5.917760 6.765008 7.006445 7.546999 4.780664 4.807477 4.757143 3.887411 5.012797 0.000000 3.372662 2.428731 3.678285 7.231717 6.158225 4.299085 8.342573 8.237751 7.029695 6.396278 9.194895 6.740762 6.078735 6.951609 7.496441 8.046718 5.099621 5.040606 5.614149 4.721795 5.932073 0.963267 0.000000 3.384577 2.434115 3.772626 7.145888 6.839645 4.726332 8.791160 8.621210 6.761970 6.011360 9.704552 6.531146 6.622618 7.491535 7.704229 8.251805 5.609634 5.625648 5.054426 4.266732 5.141937 0.963256 1.543652 0.000000 4.998777 5.206366 5.895141 2.994533 3.394170 4.090886 3.785708 3.894279 2.516969 2.992285 4.673098 1.485040 2.707271 3.042085 4.004385 4.931565 3.880470 3.396247 4.094449 4.312678 4.740753 5.970237 6.477606 6.375713 0.000000 5.937167 6.104910 6.842679 3.652506 3.787377 5.045362 4.087649 4.329134 3.133036 3.716386 4.875560 2.134894 3.239311 3.472117 4.691594 5.606781 4.792160 4.254767 4.883752 5.184234 5.445591 6.757011 7.246042 7.098686 0.962944 0.000000 4.929733 5.107969 5.802546 3.254764 2.410557 3.756578 3.252502 3.504018 3.051930 3.515322 4.138775 2.101308 1.744071 2.185104 3.883461 4.845156 3.420859 2.752991 4.532582 4.574608 5.282827 5.831275 6.213400 6.346721 0.985753 1.578655 0.000000 3.880208 4.655101 4.250375 2.023392 4.247307 2.323017 3.045318 2.312498 2.857221 3.052420 3.781954 3.134654 3.382733 3.168006 1.001778 1.597631 1.627173 2.183032 3.742616 3.688480 4.682011 6.165914 6.601494 6.916825 3.936096 4.745737 3.674080 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.719,.2263,-.9388;3.3297,-.4036,-.4925;3.1516,.4738,-1.7646;-1.3353,1.7266,.0551;-1.5145,-3.1301,.4875;.9797,-.4408,-1.2604;-3.5892,-.8259,-.5131;-3.2426,-.0353,-.962;-.8979,1.8648,.9545;.0942,2.0538,.8018;-4.4618,-1.012,-.8724;-1.008,1.0079,1.5225;-1.4775,-2.1735,.3813;-2.3468,-1.8778,.0149;-1.8325,1.203,-1.3766;-1.9264,1.8079,-2.1212;.0358,-.605,-1.4321;-.2642,-1.3279,-.8541;1.55,2.2735,.4392;2.0821,1.5763,-.0037;2.1403,2.9054,.8602;4.4041,-1.5288,.2763;4.5828,-2.4289,-.0166;5.066,-1.3222,.945;-1.082,-.2737,2.2691;-1.6427,-.3431,3.0488;-1.2294,-1.0731,1.7115;-1.0939,.557,-1.5783; 0.9048737 0.4438637 0.3998445 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= 1.64D-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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.659499314499 -688.659499314 1 6.864500215229e+02 -2.804599135033e+03 8.353407224472e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364960 LenY= 1415261478 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. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818808. 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= 3.51D+01 1.55D+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= 1.32D+00 2.09D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.02D-02 1.16D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.49D-05 7.40D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 2.98D-08 2.89D-05. 48 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.39D-11 4.17D-07. 5 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.73D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 473 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.514 0.298 76.178 1.226 -1.536 71.021 88.823 0.118 89.728 1.450 -1.792 84.727 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3625S Tue Aug 1 12:46:28 2023 -19.30899 -19.27484 -19.27277 -19.27232 -19.26866 -19.26813 -19.26359 -19.25105 -19.24187 -1.21613 -1.16926 -1.16292 -1.16161 -1.15955 -1.15053 -1.14716 -1.13630 -1.12641 -0.71818 -0.71650 -0.69234 -0.68883 -0.68632 -0.68429 -0.68310 -0.67645 -0.66383 -0.65908 -0.58330 -0.57235 -0.56040 -0.54436 -0.53581 -0.52648 -0.51910 -0.51409 -0.50118 -0.47417 -0.46975 -0.46819 -0.46625 -0.46542 -0.46129 -0.44488 -0.44113 -0.12641 -0.10779 -0.08796 -0.08229 -0.07040 -0.06159 -0.05523 -0.03161 -0.02069 -0.01381 -0.01058 0.00106 0.00349 0.01015 0.02008 0.02062 0.02568 0.03289 0.03658 0.04270 0.04912 0.05690 0.06368 0.06811 0.07534 0.08780 0.09021 0.09082 0.10379 0.10635 0.10986 0.11579 0.11994 0.12498 0.12956 0.13564 0.13886 0.14589 0.15445 0.15752 0.16595 0.17253 0.17852 0.17973 0.18188 0.19307 0.19955 0.21351 0.23072 0.26015 0.27874 0.31835 0.32745 0.33390 0.35346 0.36580 0.37677 0.37726 0.38703 0.40205 0.41352 0.41513 0.42130 0.43376 0.44647 0.45794 0.46724 0.47336 0.47668 0.48406 0.50093 0.51095 0.53529 0.55938 0.75316 0.78508 0.79002 0.80016 0.81825 0.82694 0.84798 0.85594 0.86907 0.87439 0.88577 0.89000 0.89601 0.90667 0.91378 0.92017 0.92701 0.93239 0.94053 0.94732 0.95838 0.96656 0.96882 0.98019 0.99259 1.00018 1.03324 1.07730 1.10376 1.11835 1.12964 1.14707 1.15210 1.15548 1.16568 1.16597 1.17440 1.18805 1.21957 1.22833 1.23031 1.23960 1.26070 1.28542 1.29425 1.29800 1.31575 1.32553 1.33243 1.34109 1.36916 1.38675 1.39963 1.41059 1.42964 1.44201 1.45963 1.46617 1.48094 1.50219 1.50848 1.53648 1.55576 1.56265 1.59309 1.60139 1.61974 1.62310 1.67117 1.70245 1.73603 1.78174 1.79414 1.84169 1.88490 1.88760 1.90025 1.90295 1.90891 1.92434 1.94584 2.02935 2.06267 2.10565 2.12151 2.13050 2.15628 2.17372 2.20341 2.21224 2.21510 2.23758 2.24317 2.25617 2.33379 2.34410 2.36929 2.41310 2.41794 2.42585 2.43435 2.49301 2.51371 2.54686 2.57569 2.59083 2.61215 2.61825 2.64110 2.67838 2.69037 2.71495 2.93812 2.95036 2.96060 2.96613 2.97652 2.97978 2.99438 2.99674 3.00223 3.02590 3.02757 3.03124 3.03866 3.05465 3.06290 3.08030 3.13670 3.15145 3.15864 3.16523 3.16839 3.17981 3.18875 3.20496 3.21905 3.23914 3.49653 3.54983 3.55767 3.56421 3.58060 3.59283 3.60400 3.61503 3.63889 3.69261 3.72481 3.73085 3.76011 3.76523 3.78039 3.78364 3.78785 3.81191 3.81964 4.79445 4.81710 4.82582 4.83985 4.87767 4.89417 4.90107 4.91824 4.96540 5.19115 5.21201 5.23337 5.24966 5.26701 5.30963 5.31488 5.36833 5.47953 5.51792 5.52743 5.53287 5.53356 5.53958 5.54895 5.61122 5.61747 5.68621 49.71650 49.72516 49.74689 49.75589 49.76845 49.78468 49.78978 49.80385 49.82645 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 -0.778531 0.489932 0.298894 0.431512 0.331856 0.393360 -0.652273 0.345714 -0.555265 0.488414 0.334185 0.457587 -0.713299 0.384874 -0.737972 0.328148 -0.670900 0.340270 -0.724996 0.430633 0.331118 -0.622118 0.307955 0.309086 -0.660298 0.306549 0.402190 0.403375 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 0.010294 0.027626 0.822249 0.003431 -0.006449 0.062730 0.036755 -0.005077 0.048441 1.00000 1.21245555e+00 -5.16900855e-01 8.01893129e-02 8.05144899e+01 2.98464160e-01 7.61775138e+01 1.22554191e+00 -1.53642164e+00 7.10210365e+01 -2.4189 -0.0011 -0.0010 -0.0008 1.8218 4.2178 18.2898 26.2033 45.7369 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 18.2866 26.2029 45.7312 49.2325 57.8736 71.5433 76.8281 81.5866 86.3800 91.5259 115.7596 156.2494 180.2533 190.6142 195.5868 198.6181 210.6101 213.9608 237.6220 271.9688 284.5897 289.8657 297.4021 308.0265 329.8095 355.1813 369.5532 380.5668 393.5689 406.0017 439.5610 482.7298 513.9117 525.9486 543.4841 578.1113 590.1302 629.1542 672.0786 708.0042 762.6697 791.4804 804.6726 902.2204 915.8149 949.0015 1038.6281 1085.6721 1380.3814 1626.9138 1630.6900 1637.6904 1639.9115 1644.8520 1658.7886 1673.2444 1677.3004 1746.1746 1771.9722 2558.3179 2790.7682 3007.9002 3153.4952 3350.3898 3429.8836 3434.9299 3489.1994 3624.0936 3657.8965 3694.0199 3813.7695 3846.2122 3854.8373 3863.9765 3868.5914 3886.2558 3888.5564 3909.3701 5.1335 4.5721 5.0656 5.2559 5.7334 5.1268 5.8590 4.1431 1.5434 2.5122 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6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0135,-2.0612,.3828;-2.5195,-2.2513,-.4398;-2.1266,-2.8349,.9476;.5834,1.3137,1.6248;2.0956,-.0325,-2.8145;-.1811,-1.6769,.1217;3.5529,1.0765,-.1198;3.1886,.8392,.7507;-.2011,1.8459,1.2774;-1.0491,1.2941,1.4177;4.5058,1.1688,-.027;-.0671,2.0325,.2693;1.8048,.2153,-1.9303;2.6055,.4766,-1.4126;1.7573,.2548,1.8925;1.9496,-.0586,2.7834;.7497,-1.3939,.152;1.0002,-1.0546,-.7248;-2.2189,.3549,1.6385;-2.2744,-.515,1.1851;-3.0957,.6164,1.9345;-3.3976,-2.6049,-1.8943;-3.1473,-3.2531,-2.5614;-4.3022,-2.3414,-2.0948;.0976,2.185,-1.1986;.2831,3.0526,-1.5731;.7034,1.5316,-1.6204;1.4104,-.5124,1.3496; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF203 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 45 594.1725635762 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) -0.0236718282 0.000000 0.984393 0.000000 0.964554 1.555583 0.000000 4.435725 5.157515 5.001305 0.000000 5.587729 5.644580 6.311361 4.879213 0.000000 1.890369 2.472574 2.409976 3.433230 4.063087 0.000000 6.409488 6.931844 6.978127 3.452237 3.258054 4.645608 0.000000 5.967339 6.599352 6.464447 2.788631 3.829530 4.252190 0.973018 0.000000 4.398902 5.011138 5.072108 1.009663 5.054436 3.707593 4.078815 3.575073 0.000000 3.641258 4.264096 4.293082 1.645727 5.436960 3.355567 4.856924 4.313969 1.021426 0.000000 7.287086 7.824502 7.808198 4.258536 3.875890 5.485155 0.961900 1.564760 4.931056 5.741114 0.000000 4.534221 4.986809 5.328479 1.666473 4.295499 3.714035 3.764219 3.500719 1.033932 1.681745 4.663169 0.000000 5.011182 5.196659 5.748178 3.916254 0.963244 3.425629 2.659940 3.080906 4.119691 4.529610 3.439082 3.412342 0.000000 5.567660 5.886741 6.239320 3.743783 1.576236 3.841452 1.711336 2.269670 4.121739 4.694197 2.451566 3.520310 0.988668 0.000000 4.675569 5.478222 5.052039 1.603389 4.727838 3.259433 2.819324 1.921958 2.597158 3.030106 3.474806 3.020406 3.823246 3.419383 0.000000 5.047633 5.930425 5.262412 2.256529 5.599876 3.773977 3.505376 2.544252 3.243561 3.561939 3.992406 3.841875 4.723876 4.280566 0.963846 0.000000 2.851992 3.431252 3.314012 3.086695 3.530559 0.973358 3.746207 3.360538 3.559081 3.473211 4.550539 3.524314 2.835258 3.064403 2.600444 3.185396 0.000000 3.364848 3.728486 3.967749 3.362081 2.571244 1.580917 3.379918 3.248548 3.723645 3.782431 4.209511 3.414330 1.926990 2.322650 3.022908 3.768448 0.972982 0.000000 2.730627 3.346980 3.265080 2.961767 6.212384 3.252906 6.076624 5.501247 2.534730 1.516293 6.975519 3.052695 5.380083 5.709542 3.985514 4.342576 3.752416 4.234925 0.000000 1.761337 2.390664 2.336664 3.421201 5.943650 2.619706 6.180073 5.645144 3.143463 2.197379 7.090588 3.492976 5.184513 5.616547 4.165040 4.539284 3.314417 3.829149 0.982566 0.000000 3.278505 3.767458 3.718179 3.757375 7.065718 4.128040 6.973942 6.398752 3.212831 2.216970 7.869962 3.735084 6.254014 6.612668 4.866624 5.160545 4.691093 5.161528 0.961711 1.586298 0.000000 2.719742 1.735406 3.121678 6.602111 6.135084 3.907934 8.062925 7.889013 6.331462 5.629105 8.954998 6.105650 5.917760 6.765008 7.006445 7.546999 4.780664 4.807477 4.757143 3.887411 5.012797 0.000000 3.372662 2.428731 3.678285 7.231717 6.158225 4.299085 8.342573 8.237751 7.029695 6.396278 9.194895 6.740762 6.078735 6.951609 7.496441 8.046718 5.099621 5.040606 5.614149 4.721795 5.932073 0.963267 0.000000 3.384577 2.434115 3.772626 7.145888 6.839645 4.726332 8.791160 8.621210 6.761970 6.011360 9.704552 6.531146 6.622618 7.491535 7.704229 8.251805 5.609634 5.625648 5.054426 4.266732 5.141937 0.963256 1.543652 0.000000 4.998777 5.206366 5.895141 2.994533 3.394170 4.090886 3.785708 3.894279 2.516969 2.992285 4.673098 1.485040 2.707271 3.042085 4.004385 4.931565 3.880470 3.396247 4.094449 4.312678 4.740753 5.970237 6.477606 6.375713 0.000000 5.937167 6.104910 6.842679 3.652506 3.787377 5.045362 4.087649 4.329134 3.133036 3.716386 4.875560 2.134894 3.239311 3.472117 4.691594 5.606781 4.792160 4.254767 4.883752 5.184234 5.445591 6.757011 7.246042 7.098686 0.962944 0.000000 4.929733 5.107969 5.802546 3.254764 2.410557 3.756578 3.252502 3.504018 3.051930 3.515322 4.138775 2.101308 1.744071 2.185104 3.883461 4.845156 3.420859 2.752991 4.532582 4.574608 5.282827 5.831275 6.213400 6.346721 0.985753 1.578655 0.000000 3.880208 4.655101 4.250375 2.023392 4.247307 2.323017 3.045318 2.312498 2.857221 3.052420 3.781954 3.134654 3.382733 3.168006 1.001778 1.597631 1.627173 2.183032 3.742616 3.688480 4.682011 6.165914 6.601494 6.916825 3.936096 4.745737 3.674080 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.719,.2263,-.9388;3.3297,-.4036,-.4925;3.1516,.4738,-1.7646;-1.3353,1.7266,.0551;-1.5145,-3.1301,.4875;.9797,-.4408,-1.2604;-3.5892,-.8259,-.5131;-3.2426,-.0353,-.962;-.8979,1.8648,.9545;.0942,2.0538,.8018;-4.4618,-1.012,-.8724;-1.008,1.0079,1.5225;-1.4775,-2.1735,.3813;-2.3468,-1.8778,.0149;-1.8325,1.203,-1.3766;-1.9264,1.8079,-2.1212;.0358,-.605,-1.4321;-.2642,-1.3279,-.8541;1.55,2.2735,.4392;2.0821,1.5763,-.0037;2.1403,2.9054,.8602;4.4041,-1.5288,.2763;4.5828,-2.4289,-.0166;5.066,-1.3222,.945;-1.082,-.2737,2.2691;-1.6427,-.3431,3.0488;-1.2294,-1.0731,1.7115;-1.0939,.557,-1.5783; 0.9048737 0.4438637 0.3998445 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= 1.64D-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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.659499314505 -688.659499315 1 6.864500217573e+02 -2.804599135102e+03 8.353407222818e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364960 LenY= 1415261478 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT50.600S Tue Aug 1 12:46:35 2023 -19.30899 -19.27484 -19.27277 -19.27232 -19.26866 -19.26813 -19.26359 -19.25105 -19.24187 -1.21613 -1.16926 -1.16292 -1.16161 -1.15955 -1.15053 -1.14716 -1.13630 -1.12641 -0.71818 -0.71650 -0.69234 -0.68883 -0.68632 -0.68429 -0.68310 -0.67645 -0.66383 -0.65908 -0.58330 -0.57235 -0.56040 -0.54436 -0.53581 -0.52648 -0.51910 -0.51409 -0.50118 -0.47417 -0.46975 -0.46819 -0.46625 -0.46542 -0.46129 -0.44488 -0.44113 -0.12641 -0.10779 -0.08796 -0.08229 -0.07040 -0.06159 -0.05523 -0.03161 -0.02069 -0.01381 -0.01058 0.00106 0.00349 0.01015 0.02008 0.02062 0.02568 0.03289 0.03658 0.04270 0.04912 0.05690 0.06368 0.06811 0.07534 0.08780 0.09021 0.09082 0.10379 0.10635 0.10986 0.11579 0.11994 0.12498 0.12956 0.13564 0.13886 0.14589 0.15445 0.15752 0.16595 0.17253 0.17852 0.17973 0.18188 0.19307 0.19955 0.21351 0.23072 0.26015 0.27874 0.31835 0.32745 0.33390 0.35346 0.36580 0.37677 0.37726 0.38703 0.40205 0.41352 0.41513 0.42130 0.43376 0.44647 0.45794 0.46724 0.47336 0.47668 0.48406 0.50093 0.51095 0.53529 0.55938 0.75316 0.78508 0.79002 0.80016 0.81825 0.82694 0.84798 0.85594 0.86907 0.87439 0.88577 0.89000 0.89601 0.90667 0.91378 0.92017 0.92701 0.93239 0.94053 0.94732 0.95838 0.96656 0.96882 0.98019 0.99259 1.00018 1.03324 1.07730 1.10376 1.11835 1.12964 1.14707 1.15210 1.15548 1.16568 1.16597 1.17440 1.18805 1.21957 1.22833 1.23031 1.23960 1.26070 1.28542 1.29425 1.29800 1.31575 1.32553 1.33243 1.34109 1.36916 1.38675 1.39963 1.41059 1.42964 1.44201 1.45963 1.46617 1.48094 1.50219 1.50848 1.53648 1.55576 1.56265 1.59309 1.60139 1.61974 1.62310 1.67117 1.70245 1.73603 1.78174 1.79414 1.84169 1.88490 1.88760 1.90025 1.90295 1.90891 1.92434 1.94584 2.02935 2.06267 2.10565 2.12151 2.13050 2.15628 2.17372 2.20341 2.21224 2.21510 2.23758 2.24317 2.25617 2.33379 2.34410 2.36929 2.41310 2.41794 2.42585 2.43435 2.49301 2.51371 2.54686 2.57569 2.59083 2.61215 2.61825 2.64110 2.67838 2.69037 2.71495 2.93812 2.95036 2.96060 2.96613 2.97652 2.97978 2.99438 2.99674 3.00223 3.02590 3.02757 3.03124 3.03866 3.05465 3.06290 3.08030 3.13670 3.15145 3.15864 3.16523 3.16839 3.17981 3.18875 3.20496 3.21905 3.23914 3.49653 3.54983 3.55767 3.56421 3.58060 3.59283 3.60400 3.61503 3.63889 3.69261 3.72481 3.73085 3.76011 3.76523 3.78039 3.78364 3.78785 3.81191 3.81964 4.79445 4.81709 4.82582 4.83985 4.87767 4.89417 4.90107 4.91824 4.96540 5.19115 5.21201 5.23337 5.24966 5.26701 5.30963 5.31488 5.36833 5.47953 5.51792 5.52743 5.53287 5.53356 5.53958 5.54895 5.61122 5.61747 5.68621 49.71650 49.72516 49.74689 49.75589 49.76845 49.78467 49.78978 49.80385 49.82645 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 -0.778531 0.489932 0.298894 0.431512 0.331856 0.393360 -0.652273 0.345714 -0.555265 0.488414 0.334185 0.457587 -0.713299 0.384874 -0.737972 0.328148 -0.670900 0.340270 -0.724996 0.430633 0.331118 -0.622118 0.307955 0.309086 -0.660298 0.306549 0.402190 0.403375 1.00000 3.0818 -1.3138 0.2038 3.3563 5.2729 -32.4933 -43.7004 -1.1800 3.8526 -5.3005 28.9131 -8.8530 -20.0601 -1.1800 3.8526 -5.3005 122.2384 -32.4369 14.5663 27.1662 -65.7772 -7.3967 -12.9183 13.7577 5.5978 10.9747 -696.9120 -540.5601 -397.1461 -198.8915 227.7466 18.3019 -8.2904 -56.3841 -51.9157 -205.1837 -279.3712 -191.0089 -27.1336 38.1448 -1.1759 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-190 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF203 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6594993 RMSD=1.202e-09 Dipole=-0.908561,-0.7392285,-0.6096911 Quadrupole=13.177992,-8.6846265,-4.4933654,15.181011,3.4841668,3.3446444 PG=C01 [X(H19O9)] 0 -2.0134644099 -2.0611644909 0.3828316758 0 -2.519505861 -2.2513238952 -0.4398413379 0 -2.1265911134 -2.8348794413 0.9475730621 0 0.5833861336 1.3136602033 1.624839381 0 2.0956026846 -0.0325255299 -2.8144965674 0 -0.1810726635 -1.6768873256 0.1217429067 0 3.5528837021 1.0764561438 -0.1197970644 0 3.1886208334 0.8391980477 0.7507113252 0 -0.2011003158 1.8459274908 1.2774330565 0 -1.0491314717 1.2941212828 1.4176647023 0 4.5058359178 1.1687565024 -0.0269846342 0 -0.0670568952 2.0324615728 0.2693393917 0 1.8047783781 0.2153341517 -1.9302874619 0 2.6055464015 0.4765515279 -1.4125989575 0 1.7572655644 0.2547721761 1.8924601557 0 1.9495697406 -0.0586260371 2.7834144372 0 0.7497440729 -1.3938861886 0.1520184531 0 1.000201087 -1.0546430534 -0.7248396408 0 -2.2188844492 0.3549335054 1.6384571944 0 -2.2744378948 -0.5150275647 1.1851168395 0 -3.0957195361 0.6164289069 1.9345450263 0 -3.3976341918 -2.6048596504 -1.8943299376 0 -3.1472747533 -3.2530730209 -2.5614297763 0 -4.302209703 -2.341364172 -2.0947667162 0 0.0976274347 2.1850132764 -1.1986355576 0 0.2830566794 3.0525713144 -1.5730960464 0 0.7033623805 1.5316313483 -1.620400641 0 1.4103708628 -0.5123907566 1.3496124213 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0135,-2.0612,.3828;-2.5195,-2.2513,-.4398;-2.1266,-2.8349,.9476;.5834,1.3137,1.6248;2.0956,-.0325,-2.8145;-.1811,-1.6769,.1217;3.5529,1.0765,-.1198;3.1886,.8392,.7507;-.2011,1.8459,1.2774;-1.0491,1.2941,1.4177;4.5058,1.1688,-.027;-.0671,2.0325,.2693;1.8048,.2153,-1.9303;2.6055,.4766,-1.4126;1.7573,.2548,1.8925;1.9496,-.0586,2.7834;.7497,-1.3939,.152;1.0002,-1.0546,-.7248;-2.2189,.3549,1.6385;-2.2744,-.515,1.1851;-3.0957,.6164,1.9345;-3.3976,-2.6049,-1.8943;-3.1473,-3.2531,-2.5614;-4.3022,-2.3414,-2.0948;.0976,2.185,-1.1986;.2831,3.0526,-1.5731;.7034,1.5316,-1.6204;1.4104,-.5124,1.3496; 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/ CONF203 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 45 594.1725635762 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) -0.0236718282 0.000000 0.984393 0.000000 0.964554 1.555583 0.000000 4.435725 5.157515 5.001305 0.000000 5.587729 5.644580 6.311361 4.879213 0.000000 1.890369 2.472574 2.409976 3.433230 4.063087 0.000000 6.409488 6.931844 6.978127 3.452237 3.258054 4.645608 0.000000 5.967339 6.599352 6.464447 2.788631 3.829530 4.252190 0.973018 0.000000 4.398902 5.011138 5.072108 1.009663 5.054436 3.707593 4.078815 3.575073 0.000000 3.641258 4.264096 4.293082 1.645727 5.436960 3.355567 4.856924 4.313969 1.021426 0.000000 7.287086 7.824502 7.808198 4.258536 3.875890 5.485155 0.961900 1.564760 4.931056 5.741114 0.000000 4.534221 4.986809 5.328479 1.666473 4.295499 3.714035 3.764219 3.500719 1.033932 1.681745 4.663169 0.000000 5.011182 5.196659 5.748178 3.916254 0.963244 3.425629 2.659940 3.080906 4.119691 4.529610 3.439082 3.412342 0.000000 5.567660 5.886741 6.239320 3.743783 1.576236 3.841452 1.711336 2.269670 4.121739 4.694197 2.451566 3.520310 0.988668 0.000000 4.675569 5.478222 5.052039 1.603389 4.727838 3.259433 2.819324 1.921958 2.597158 3.030106 3.474806 3.020406 3.823246 3.419383 0.000000 5.047633 5.930425 5.262412 2.256529 5.599876 3.773977 3.505376 2.544252 3.243561 3.561939 3.992406 3.841875 4.723876 4.280566 0.963846 0.000000 2.851992 3.431252 3.314012 3.086695 3.530559 0.973358 3.746207 3.360538 3.559081 3.473211 4.550539 3.524314 2.835258 3.064403 2.600444 3.185396 0.000000 3.364848 3.728486 3.967749 3.362081 2.571244 1.580917 3.379918 3.248548 3.723645 3.782431 4.209511 3.414330 1.926990 2.322650 3.022908 3.768448 0.972982 0.000000 2.730627 3.346980 3.265080 2.961767 6.212384 3.252906 6.076624 5.501247 2.534730 1.516293 6.975519 3.052695 5.380083 5.709542 3.985514 4.342576 3.752416 4.234925 0.000000 1.761337 2.390664 2.336664 3.421201 5.943650 2.619706 6.180073 5.645144 3.143463 2.197379 7.090588 3.492976 5.184513 5.616547 4.165040 4.539284 3.314417 3.829149 0.982566 0.000000 3.278505 3.767458 3.718179 3.757375 7.065718 4.128040 6.973942 6.398752 3.212831 2.216970 7.869962 3.735084 6.254014 6.612668 4.866624 5.160545 4.691093 5.161528 0.961711 1.586298 0.000000 2.719742 1.735406 3.121678 6.602111 6.135084 3.907934 8.062925 7.889013 6.331462 5.629105 8.954998 6.105650 5.917760 6.765008 7.006445 7.546999 4.780664 4.807477 4.757143 3.887411 5.012797 0.000000 3.372662 2.428731 3.678285 7.231717 6.158225 4.299085 8.342573 8.237751 7.029695 6.396278 9.194895 6.740762 6.078735 6.951609 7.496441 8.046718 5.099621 5.040606 5.614149 4.721795 5.932073 0.963267 0.000000 3.384577 2.434115 3.772626 7.145888 6.839645 4.726332 8.791160 8.621210 6.761970 6.011360 9.704552 6.531146 6.622618 7.491535 7.704229 8.251805 5.609634 5.625648 5.054426 4.266732 5.141937 0.963256 1.543652 0.000000 4.998777 5.206366 5.895141 2.994533 3.394170 4.090886 3.785708 3.894279 2.516969 2.992285 4.673098 1.485040 2.707271 3.042085 4.004385 4.931565 3.880470 3.396247 4.094449 4.312678 4.740753 5.970237 6.477606 6.375713 0.000000 5.937167 6.104910 6.842679 3.652506 3.787377 5.045362 4.087649 4.329134 3.133036 3.716386 4.875560 2.134894 3.239311 3.472117 4.691594 5.606781 4.792160 4.254767 4.883752 5.184234 5.445591 6.757011 7.246042 7.098686 0.962944 0.000000 4.929733 5.107969 5.802546 3.254764 2.410557 3.756578 3.252502 3.504018 3.051930 3.515322 4.138775 2.101308 1.744071 2.185104 3.883461 4.845156 3.420859 2.752991 4.532582 4.574608 5.282827 5.831275 6.213400 6.346721 0.985753 1.578655 0.000000 3.880208 4.655101 4.250375 2.023392 4.247307 2.323017 3.045318 2.312498 2.857221 3.052420 3.781954 3.134654 3.382733 3.168006 1.001778 1.597631 1.627173 2.183032 3.742616 3.688480 4.682011 6.165914 6.601494 6.916825 3.936096 4.745737 3.674080 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.719,.2263,-.9388;3.3297,-.4036,-.4925;3.1516,.4738,-1.7646;-1.3353,1.7266,.0551;-1.5145,-3.1301,.4875;.9797,-.4408,-1.2604;-3.5892,-.8259,-.5131;-3.2426,-.0353,-.962;-.8979,1.8648,.9545;.0942,2.0538,.8018;-4.4618,-1.012,-.8724;-1.008,1.0079,1.5225;-1.4775,-2.1735,.3813;-2.3468,-1.8778,.0149;-1.8325,1.203,-1.3766;-1.9264,1.8079,-2.1212;.0358,-.605,-1.4321;-.2642,-1.3279,-.8541;1.55,2.2735,.4392;2.0821,1.5763,-.0037;2.1403,2.9054,.8602;4.4041,-1.5288,.2763;4.5828,-2.4289,-.0166;5.066,-1.3222,.945;-1.082,-.2737,2.2691;-1.6427,-.3431,3.0488;-1.2294,-1.0731,1.7115;-1.0939,.557,-1.5783; 0.9048737 0.4438637 0.3998445 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= 1.64D-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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.659499314505 -688.659499315 1 6.864500217573e+02 -2.804599135102e+03 8.353407222818e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364960 LenY= 1415261478 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. PT1151.400S Tue Aug 1 12:49:19 2023 -19.30899 -19.27484 -19.27277 -19.27232 -19.26866 -19.26813 -19.26359 -19.25105 -19.24187 -1.21613 -1.16926 -1.16292 -1.16161 -1.15955 -1.15053 -1.14716 -1.13630 -1.12641 -0.71818 -0.71650 -0.69234 -0.68883 -0.68632 -0.68429 -0.68310 -0.67645 -0.66383 -0.65908 -0.58330 -0.57235 -0.56040 -0.54436 -0.53581 -0.52648 -0.51910 -0.51409 -0.50118 -0.47417 -0.46975 -0.46819 -0.46625 -0.46542 -0.46129 -0.44488 -0.44113 -0.12641 -0.10779 -0.08796 -0.08229 -0.07040 -0.06159 -0.05523 -0.03161 -0.02069 -0.01381 -0.01058 0.00106 0.00349 0.01015 0.02008 0.02062 0.02568 0.03289 0.03658 0.04270 0.04912 0.05690 0.06368 0.06811 0.07534 0.08780 0.09021 0.09082 0.10379 0.10635 0.10986 0.11579 0.11994 0.12498 0.12956 0.13564 0.13886 0.14589 0.15445 0.15752 0.16595 0.17253 0.17852 0.17973 0.18188 0.19307 0.19955 0.21351 0.23072 0.26015 0.27874 0.31835 0.32745 0.33390 0.35346 0.36580 0.37677 0.37726 0.38703 0.40205 0.41352 0.41513 0.42130 0.43376 0.44647 0.45794 0.46724 0.47336 0.47668 0.48406 0.50093 0.51095 0.53529 0.55938 0.75316 0.78508 0.79002 0.80016 0.81825 0.82694 0.84798 0.85594 0.86907 0.87439 0.88577 0.89000 0.89601 0.90667 0.91378 0.92017 0.92701 0.93239 0.94053 0.94732 0.95838 0.96656 0.96882 0.98019 0.99259 1.00018 1.03324 1.07730 1.10376 1.11835 1.12964 1.14707 1.15210 1.15548 1.16568 1.16597 1.17440 1.18805 1.21957 1.22833 1.23031 1.23960 1.26070 1.28542 1.29425 1.29800 1.31575 1.32553 1.33243 1.34109 1.36916 1.38675 1.39963 1.41059 1.42964 1.44201 1.45963 1.46617 1.48094 1.50219 1.50848 1.53648 1.55576 1.56265 1.59309 1.60139 1.61974 1.62310 1.67117 1.70245 1.73603 1.78174 1.79414 1.84169 1.88490 1.88760 1.90025 1.90295 1.90891 1.92434 1.94584 2.02935 2.06267 2.10565 2.12151 2.13050 2.15628 2.17372 2.20341 2.21224 2.21510 2.23758 2.24317 2.25617 2.33379 2.34410 2.36929 2.41310 2.41794 2.42585 2.43435 2.49301 2.51371 2.54686 2.57569 2.59083 2.61215 2.61825 2.64110 2.67838 2.69037 2.71495 2.93812 2.95036 2.96060 2.96613 2.97652 2.97978 2.99438 2.99674 3.00223 3.02590 3.02757 3.03124 3.03866 3.05465 3.06290 3.08030 3.13670 3.15145 3.15864 3.16523 3.16839 3.17981 3.18875 3.20496 3.21905 3.23914 3.49653 3.54983 3.55767 3.56421 3.58060 3.59283 3.60400 3.61503 3.63889 3.69261 3.72481 3.73085 3.76011 3.76523 3.78039 3.78364 3.78785 3.81191 3.81964 4.79445 4.81709 4.82582 4.83985 4.87767 4.89417 4.90107 4.91824 4.96540 5.19115 5.21201 5.23337 5.24966 5.26701 5.30963 5.31488 5.36833 5.47953 5.51792 5.52743 5.53287 5.53356 5.53958 5.54895 5.61122 5.61747 5.68621 49.71650 49.72516 49.74689 49.75589 49.76845 49.78467 49.78978 49.80385 49.82645 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 -0.778531 0.489932 0.298894 0.431512 0.331856 0.393360 -0.652273 0.345714 -0.555265 0.488414 0.334185 0.457587 -0.713299 0.384874 -0.737972 0.328148 -0.670900 0.340270 -0.724996 0.430633 0.331118 -0.622118 0.307955 0.309086 -0.660298 0.306549 0.402190 0.403375 1.00000 3.0818 -1.3138 0.2038 3.3563 5.2729 -32.4933 -43.7004 -1.1800 3.8526 -5.3005 28.9131 -8.8530 -20.0601 -1.1800 3.8526 -5.3005 122.2384 -32.4369 14.5663 27.1662 -65.7772 -7.3967 -12.9183 13.7577 5.5978 10.9747 -696.9120 -540.5601 -397.1461 -198.8915 227.7466 18.3019 -8.2904 -56.3841 -51.9157 -205.1837 -279.3712 -191.0089 -27.1336 38.1448 -1.1759 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-190 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF203 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6594993 RMSD=1.202e-09 Dipole=-0.908561,-0.7392285,-0.6096911 Quadrupole=13.177992,-8.6846265,-4.4933654,15.181011,3.4841668,3.3446444 PG=C01 [X(H19O9)] 0 -2.0134644099 -2.0611644909 0.3828316758 0 -2.519505861 -2.2513238952 -0.4398413379 0 -2.1265911134 -2.8348794413 0.9475730621 0 0.5833861336 1.3136602033 1.624839381 0 2.0956026846 -0.0325255299 -2.8144965674 0 -0.1810726635 -1.6768873256 0.1217429067 0 3.5528837021 1.0764561438 -0.1197970644 0 3.1886208334 0.8391980477 0.7507113252 0 -0.2011003158 1.8459274908 1.2774330565 0 -1.0491314717 1.2941212828 1.4176647023 0 4.5058359178 1.1687565024 -0.0269846342 0 -0.0670568952 2.0324615728 0.2693393917 0 1.8047783781 0.2153341517 -1.9302874619 0 2.6055464015 0.4765515279 -1.4125989575 0 1.7572655644 0.2547721761 1.8924601557 0 1.9495697406 -0.0586260371 2.7834144372 0 0.7497440729 -1.3938861886 0.1520184531 0 1.000201087 -1.0546430534 -0.7248396408 0 -2.2188844492 0.3549335054 1.6384571944 0 -2.2744378948 -0.5150275647 1.1851168395 0 -3.0957195361 0.6164289069 1.9345450263 0 -3.3976341918 -2.6048596504 -1.8943299376 0 -3.1472747533 -3.2530730209 -2.5614297763 0 -4.302209703 -2.341364172 -2.0947667162 0 0.0976274347 2.1850132764 -1.1986355576 0 0.2830566794 3.0525713144 -1.5730960464 0 0.7033623805 1.5316313483 -1.620400641 0 1.4103708628 -0.5123907566 1.3496124213 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0135,-2.0612,.3828;-2.5195,-2.2513,-.4398;-2.1266,-2.8349,.9476;.5834,1.3137,1.6248;2.0956,-.0325,-2.8145;-.1811,-1.6769,.1217;3.5529,1.0765,-.1198;3.1886,.8392,.7507;-.2011,1.8459,1.2774;-1.0491,1.2941,1.4177;4.5058,1.1688,-.027;-.0671,2.0325,.2693;1.8048,.2153,-1.9303;2.6055,.4766,-1.4126;1.7573,.2548,1.8925;1.9496,-.0586,2.7834;.7497,-1.3939,.152;1.0002,-1.0546,-.7248;-2.2189,.3549,1.6385;-2.2744,-.515,1.1851;-3.0957,.6164,1.9345;-3.3976,-2.6049,-1.8943;-3.1473,-3.2531,-2.5614;-4.3022,-2.3414,-2.0948;.0976,2.185,-1.1986;.2831,3.0526,-1.5731;.7034,1.5316,-1.6204;1.4104,-.5124,1.3496; 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/ CONF203 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 45 594.1725635762 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) -0.0236718282 0.000000 0.984393 0.000000 0.964554 1.555583 0.000000 4.435725 5.157515 5.001305 0.000000 5.587729 5.644580 6.311361 4.879213 0.000000 1.890369 2.472574 2.409976 3.433230 4.063087 0.000000 6.409488 6.931844 6.978127 3.452237 3.258054 4.645608 0.000000 5.967339 6.599352 6.464447 2.788631 3.829530 4.252190 0.973018 0.000000 4.398902 5.011138 5.072108 1.009663 5.054436 3.707593 4.078815 3.575073 0.000000 3.641258 4.264096 4.293082 1.645727 5.436960 3.355567 4.856924 4.313969 1.021426 0.000000 7.287086 7.824502 7.808198 4.258536 3.875890 5.485155 0.961900 1.564760 4.931056 5.741114 0.000000 4.534221 4.986809 5.328479 1.666473 4.295499 3.714035 3.764219 3.500719 1.033932 1.681745 4.663169 0.000000 5.011182 5.196659 5.748178 3.916254 0.963244 3.425629 2.659940 3.080906 4.119691 4.529610 3.439082 3.412342 0.000000 5.567660 5.886741 6.239320 3.743783 1.576236 3.841452 1.711336 2.269670 4.121739 4.694197 2.451566 3.520310 0.988668 0.000000 4.675569 5.478222 5.052039 1.603389 4.727838 3.259433 2.819324 1.921958 2.597158 3.030106 3.474806 3.020406 3.823246 3.419383 0.000000 5.047633 5.930425 5.262412 2.256529 5.599876 3.773977 3.505376 2.544252 3.243561 3.561939 3.992406 3.841875 4.723876 4.280566 0.963846 0.000000 2.851992 3.431252 3.314012 3.086695 3.530559 0.973358 3.746207 3.360538 3.559081 3.473211 4.550539 3.524314 2.835258 3.064403 2.600444 3.185396 0.000000 3.364848 3.728486 3.967749 3.362081 2.571244 1.580917 3.379918 3.248548 3.723645 3.782431 4.209511 3.414330 1.926990 2.322650 3.022908 3.768448 0.972982 0.000000 2.730627 3.346980 3.265080 2.961767 6.212384 3.252906 6.076624 5.501247 2.534730 1.516293 6.975519 3.052695 5.380083 5.709542 3.985514 4.342576 3.752416 4.234925 0.000000 1.761337 2.390664 2.336664 3.421201 5.943650 2.619706 6.180073 5.645144 3.143463 2.197379 7.090588 3.492976 5.184513 5.616547 4.165040 4.539284 3.314417 3.829149 0.982566 0.000000 3.278505 3.767458 3.718179 3.757375 7.065718 4.128040 6.973942 6.398752 3.212831 2.216970 7.869962 3.735084 6.254014 6.612668 4.866624 5.160545 4.691093 5.161528 0.961711 1.586298 0.000000 2.719742 1.735406 3.121678 6.602111 6.135084 3.907934 8.062925 7.889013 6.331462 5.629105 8.954998 6.105650 5.917760 6.765008 7.006445 7.546999 4.780664 4.807477 4.757143 3.887411 5.012797 0.000000 3.372662 2.428731 3.678285 7.231717 6.158225 4.299085 8.342573 8.237751 7.029695 6.396278 9.194895 6.740762 6.078735 6.951609 7.496441 8.046718 5.099621 5.040606 5.614149 4.721795 5.932073 0.963267 0.000000 3.384577 2.434115 3.772626 7.145888 6.839645 4.726332 8.791160 8.621210 6.761970 6.011360 9.704552 6.531146 6.622618 7.491535 7.704229 8.251805 5.609634 5.625648 5.054426 4.266732 5.141937 0.963256 1.543652 0.000000 4.998777 5.206366 5.895141 2.994533 3.394170 4.090886 3.785708 3.894279 2.516969 2.992285 4.673098 1.485040 2.707271 3.042085 4.004385 4.931565 3.880470 3.396247 4.094449 4.312678 4.740753 5.970237 6.477606 6.375713 0.000000 5.937167 6.104910 6.842679 3.652506 3.787377 5.045362 4.087649 4.329134 3.133036 3.716386 4.875560 2.134894 3.239311 3.472117 4.691594 5.606781 4.792160 4.254767 4.883752 5.184234 5.445591 6.757011 7.246042 7.098686 0.962944 0.000000 4.929733 5.107969 5.802546 3.254764 2.410557 3.756578 3.252502 3.504018 3.051930 3.515322 4.138775 2.101308 1.744071 2.185104 3.883461 4.845156 3.420859 2.752991 4.532582 4.574608 5.282827 5.831275 6.213400 6.346721 0.985753 1.578655 0.000000 3.880208 4.655101 4.250375 2.023392 4.247307 2.323017 3.045318 2.312498 2.857221 3.052420 3.781954 3.134654 3.382733 3.168006 1.001778 1.597631 1.627173 2.183032 3.742616 3.688480 4.682011 6.165914 6.601494 6.916825 3.936096 4.745737 3.674080 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.719,.2263,-.9388;3.3297,-.4036,-.4925;3.1516,.4738,-1.7646;-1.3353,1.7266,.0551;-1.5145,-3.1301,.4875;.9797,-.4408,-1.2604;-3.5892,-.8259,-.5131;-3.2426,-.0353,-.962;-.8979,1.8648,.9545;.0942,2.0538,.8018;-4.4618,-1.012,-.8724;-1.008,1.0079,1.5225;-1.4775,-2.1735,.3813;-2.3468,-1.8778,.0149;-1.8325,1.203,-1.3766;-1.9264,1.8079,-2.1212;.0358,-.605,-1.4321;-.2642,-1.3279,-.8541;1.55,2.2735,.4392;2.0821,1.5763,-.0037;2.1403,2.9054,.8602;4.4041,-1.5288,.2763;4.5828,-2.4289,-.0166;5.066,-1.3222,.945;-1.082,-.2737,2.2691;-1.6427,-.3431,3.0488;-1.2294,-1.0731,1.7115;-1.0939,.557,-1.5783; 0.9048737 0.4438637 0.3998445 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= 9.52D-05 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= 569 569 569 569 569 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.667517252476 -688.685955933893 -0.018438681417 -688.686039392111 -0.000083458218 -688.686076920160 -0.000037528049 -688.686087673171 -0.000010753012 -688.686087802929 -0.000000129757 -688.686087851662 -0.000000048733 -688.686087852827 -0.000000001166 -688.686087852933 -0.000000000105 -688.686087853 9 6.863828426406e+02 -2.804611151505e+03 8.353933292634e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903664 LenY= 1414571312 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. PT1117.900S Tue Aug 1 12:51:39 2023 -19.30931 -19.27398 -19.27236 -19.27191 -19.26883 -19.26859 -19.26308 -19.25090 -19.24213 -1.21559 -1.16800 -1.16187 -1.16072 -1.15826 -1.14948 -1.14621 -1.13516 -1.12555 -0.71760 -0.71585 -0.69122 -0.68796 -0.68528 -0.68248 -0.68198 -0.67540 -0.66272 -0.65822 -0.58355 -0.57221 -0.56036 -0.54433 -0.53597 -0.52661 -0.52013 -0.51422 -0.50161 -0.47426 -0.47028 -0.46865 -0.46726 -0.46574 -0.46170 -0.44557 -0.44205 -0.12745 -0.10846 -0.08905 -0.08352 -0.07160 -0.06289 -0.05631 -0.03263 -0.02190 -0.01533 -0.01124 0.00036 0.00256 0.00963 0.01867 0.01988 0.02466 0.03154 0.03497 0.04153 0.04719 0.05429 0.06120 0.06527 0.07488 0.08537 0.08731 0.08812 0.09841 0.10193 0.10534 0.11142 0.11603 0.12068 0.12612 0.13141 0.13528 0.14269 0.14931 0.15260 0.16314 0.16746 0.17173 0.17422 0.17745 0.18660 0.19257 0.20630 0.22293 0.24970 0.26724 0.30039 0.31550 0.32205 0.32662 0.34188 0.35242 0.35476 0.36481 0.37131 0.38294 0.38321 0.39058 0.40202 0.41015 0.41642 0.42848 0.42895 0.43615 0.44407 0.45344 0.46384 0.47075 0.47341 0.48363 0.49378 0.50144 0.51297 0.51679 0.53061 0.53608 0.55282 0.56123 0.57164 0.58374 0.59967 0.60911 0.62059 0.62233 0.64235 0.65229 0.66085 0.66147 0.67802 0.68960 0.69779 0.70881 0.71214 0.72573 0.73055 0.73916 0.74985 0.76105 0.76454 0.77219 0.77348 0.78491 0.79002 0.79580 0.80487 0.81945 0.82404 0.82949 0.83303 0.83943 0.84760 0.86269 0.87082 0.87420 0.88704 0.89223 0.89929 0.90259 0.91256 0.92444 0.93298 0.94362 0.95059 0.96390 0.96998 0.97341 0.98277 0.98938 0.99773 1.00299 1.01123 1.01849 1.02396 1.03493 1.03814 1.04580 1.05499 1.06289 1.07068 1.08081 1.09075 1.09398 1.10598 1.10868 1.13479 1.15060 1.15772 1.17235 1.17691 1.18223 1.18594 1.19443 1.20499 1.21178 1.22115 1.23434 1.23715 1.25388 1.27251 1.28893 1.30063 1.31555 1.32218 1.34738 1.36473 1.36653 1.38256 1.38805 1.39503 1.39973 1.40827 1.41238 1.42882 1.44046 1.45092 1.45944 1.47114 1.49023 1.50812 1.51985 1.54582 1.55123 1.56671 1.58198 1.59446 1.60314 1.63472 1.64207 1.65120 1.68914 1.73617 1.74758 1.79082 1.80850 1.83271 1.87782 1.91878 1.96388 2.01414 2.03775 2.06123 2.07690 2.08243 2.11521 2.14523 2.17350 2.21720 2.55668 2.57782 2.58413 2.59502 2.61806 2.62186 2.64104 2.65055 2.65544 2.68729 2.71972 2.73240 2.73844 2.76043 2.78379 2.79084 2.81450 2.85429 2.90917 2.91407 2.96953 2.98054 2.99824 3.02016 3.03680 3.04481 3.06998 3.07908 3.09092 3.11205 3.11896 3.12793 3.13707 3.15410 3.15916 3.16993 3.18075 3.20052 3.20718 3.22027 3.22429 3.23996 3.24188 3.25175 3.25903 3.26747 3.29344 3.29763 3.30827 3.31037 3.32723 3.34126 3.34963 3.36209 3.36651 3.37926 3.38269 3.39738 3.40104 3.41499 3.44563 3.45299 3.48046 3.50170 3.55581 3.64422 3.65679 3.66248 3.69190 3.71035 3.72270 3.75790 3.79625 3.81339 3.84311 3.85706 3.86103 3.86807 3.88073 3.89975 3.91681 3.93255 3.95102 3.98539 3.99071 4.00957 4.02915 4.04635 4.04985 4.06563 4.08032 4.09823 4.11116 4.16116 4.20027 4.21127 4.21286 4.23962 4.25677 4.27960 4.30510 4.34748 4.43984 4.49011 4.50088 4.50419 4.51193 4.52052 4.53204 4.56499 4.60097 4.65238 4.68307 4.69732 4.70575 4.72847 4.74331 4.74876 4.75970 4.78065 4.80112 4.86500 4.90921 4.94059 4.96194 4.97987 4.99936 5.00614 5.02687 5.04083 5.04430 5.05319 5.07478 5.08229 5.08618 5.08978 5.09290 5.09837 5.10548 5.11563 5.12165 5.13910 5.14004 5.14643 5.18310 5.19751 5.20360 5.22138 5.23115 5.24745 5.26248 5.28389 5.28767 5.29629 5.30791 5.31606 5.32130 5.32164 5.32750 5.34119 5.35339 5.36340 5.37221 5.38041 5.41250 5.41769 5.43356 5.43687 5.44432 5.44613 5.45214 5.45843 5.46664 5.48127 5.48982 5.51834 5.52776 5.55599 5.56034 5.59949 5.61815 5.62762 5.63897 5.64304 5.65581 5.67775 5.69253 5.69959 5.70647 5.74281 5.77217 5.78190 6.56395 6.62978 6.77739 6.81128 6.82184 6.85030 6.85361 6.86659 6.87030 6.87930 6.88194 6.88550 6.89100 6.89884 6.92323 6.95115 6.96492 6.99320 7.00890 14.19317 14.20834 14.21673 14.21841 14.22453 14.23263 14.23945 14.24892 14.25387 14.25539 14.26141 14.26945 14.28399 14.28593 14.29459 14.30579 14.30737 14.31445 14.32695 14.33628 14.35133 14.35740 14.36559 14.36914 14.38892 14.40753 14.41330 14.52725 14.53382 14.54426 14.55339 14.55787 14.56636 14.57313 14.60583 14.70885 14.75987 14.87728 14.91458 14.91549 14.92087 14.92947 14.94874 14.95418 14.95900 49.83623 49.84098 49.86546 49.87642 49.89533 49.91095 49.91879 49.92837 49.95373 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 -0.747822 0.487243 0.263304 0.472223 0.282268 0.394601 -0.594582 0.340911 -0.673020 0.542415 0.265428 0.552845 -0.682185 0.414600 -0.746900 0.275827 -0.680024 0.319188 -0.670996 0.441068 0.254004 -0.507721 0.252623 0.252114 -0.658045 0.254515 0.418693 0.477426 1.00000 2.9428 -1.1653 0.2731 3.1769 4.1350 -32.3866 -43.3811 -1.2318 3.5964 -5.0948 28.0125 -8.5090 -19.5035 -1.2318 3.5964 -5.0948 116.9505 -30.4397 14.5381 25.8977 -63.4805 -6.9191 -12.5028 13.8493 5.6813 10.7618 -728.7962 -538.8122 -394.5424 -189.3757 220.2922 17.7636 -7.0727 -56.4106 -50.2042 -210.8132 -281.2203 -190.7313 -26.1986 36.8295 -1.5450 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-190 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF203 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6860879 RMSD=7.121e-09 Dipole=-0.8912468,-0.6689227,-0.5660607 Quadrupole=12.665681,-8.3167447,-4.3489363,14.7635685,3.3479059,3.3060027 PG=C01 [X(H19O9)] 0 -2.0134644099 -2.0611644909 0.3828316758 0 -2.519505861 -2.2513238952 -0.4398413379 0 -2.1265911134 -2.8348794413 0.9475730621 0 0.5833861336 1.3136602033 1.624839381 0 2.0956026846 -0.0325255299 -2.8144965674 0 -0.1810726635 -1.6768873256 0.1217429067 0 3.5528837021 1.0764561438 -0.1197970644 0 3.1886208334 0.8391980477 0.7507113252 0 -0.2011003158 1.8459274908 1.2774330565 0 -1.0491314717 1.2941212828 1.4176647023 0 4.5058359178 1.1687565024 -0.0269846342 0 -0.0670568952 2.0324615728 0.2693393917 0 1.8047783781 0.2153341517 -1.9302874619 0 2.6055464015 0.4765515279 -1.4125989575 0 1.7572655644 0.2547721761 1.8924601557 0 1.9495697406 -0.0586260371 2.7834144372 0 0.7497440729 -1.3938861886 0.1520184531 0 1.000201087 -1.0546430534 -0.7248396408 0 -2.2188844492 0.3549335054 1.6384571944 0 -2.2744378948 -0.5150275647 1.1851168395 0 -3.0957195361 0.6164289069 1.9345450263 0 -3.3976341918 -2.6048596504 -1.8943299376 0 -3.1472747533 -3.2530730209 -2.5614297763 0 -4.302209703 -2.341364172 -2.0947667162 0 0.0976274347 2.1850132764 -1.1986355576 0 0.2830566794 3.0525713144 -1.5730960464 0 0.7033623805 1.5316313483 -1.620400641 0 1.4103708628 -0.5123907566 1.3496124213