Gaussian 16 GINC-CIBELES2-189 LAMSABHI Optimization basicity/ CONF120 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5935,.4547,1.572;-3.4058,.2525,2.0399;-1.8631,.2001,2.1498;.9578,.821,1.7491;1.753,-1.6904,-.8036;-.289,-2.794,-.0624;-3.2836,-.4922,-2.9638;-4.2428,-.4985,-2.943;1.4305,1.527,1.2269;2.3542,1.1327,.8754;-3.0361,-.2298,-3.853;.825,1.8028,.4319;2.6337,-1.419,-1.115;3.1442,-2.2192,-1.2535;.114,-.4884,2.319;.467,-.9019,3.1117;.0745,-1.9063,-.0027;-.58,-1.3034,-.4438;3.5027,.4947,.4229;4.1559,1.0553,-.004;3.2713,-.2478,-.2009;-1.6445,-.0781,-.8544;-2.2557,-.2146,-1.611;-2.1792,.0795,-.0427;-.0418,2.0686,-.7182;-.5524,2.8809,-.6752;-.6714,1.3282,-.8888;.1418,-1.1545,1.5963; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228799/Gau-16232.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228799/" 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/ CONF120 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 24 9 15 13 17 8 11 23 10 12 19 25 14 21 16 28 18 28 22 20 21 23 24 27 26 27 0.959 0.9654 1.7087 0.9973 1.6587 0.9727 0.961 0.9595 0.9596 1.7215 1.0641 1.0367 1.3895 1.4645 0.9593 1.6167 0.9611 0.9832 0.9932 1.7682 1.6742 0.9609 0.997 0.9822 0.9847 1.7105 0.9604 0.9868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 3 8 8 11 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 18 18 18 23 23 24 1 12 12 26 15 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 24 25 25 25 28 3 24 24 11 23 23 10 12 12 14 21 21 16 28 28 18 28 28 20 21 21 23 24 27 24 27 27 22 26 27 27 17 107.0583 128.326 108.9143 106.2511 125.5151 122.0072 108.7939 108.2441 110.6224 107.1731 112.2252 118.4337 115.8594 105.5351 107.7228 106.4907 117.6071 99.7077 116.019 110.7268 108.3144 118.8756 105.0813 104.1803 108.6213 116.9222 101.1799 161.0483 115.6563 112.167 107.6522 162.1149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 9 9 9 17 13 7 22 9 9 9 17 13 7 22 4 10 12 18 21 23 27 4 10 12 18 21 23 27 15 19 25 22 19 22 25 15 19 25 22 19 22 25 5 6 1 4 1 6 4 5 6 1 4 1 6 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 169.9916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.6014 178.172 167.567 170.005 178.3993 167.5678 185.7273 181.5681 184.7459 185.4244 179.552 178.3134 181.083 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 4 16 6 6 6 28 28 28 6 18 18 23 27 18 18 23 23 24 24 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 3 24 24 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 19 19 19 19 28 28 22 22 22 22 22 22 28 28 24 24 24 25 25 25 25 25 25 24 22 22 18 24 27 18 24 27 16 28 16 28 20 21 20 21 26 27 26 27 10 20 10 20 17 17 23 24 27 23 24 27 15 15 1 1 1 12 26 12 26 12 26 142.264 -161.6825 -29.9129 119.4258 -0.6498 -115.1885 -91.4819 148.4425 33.9039 65.689 -52.2206 -177.7038 64.3867 -171.7972 64.0606 71.0575 -53.0847 103.1281 -20.7732 -139.4491 96.6496 -28.5886 -155.8547 -153.3024 79.4315 -44.6306 -168.9701 -36.7895 84.9725 -170.8906 -157.3306 -35.5686 68.5683 -143.8447 -29.3603 58.6811 -173.1077 -49.4913 -37.9172 -163.284 -172.1684 62.4648 69.4942 -55.8726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 601.9660398207 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.27D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 41 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00066 0.00099 0.00199 0.00251 0.00314 0.00419 0.00486 0.00539 0.00654 0.00931 0.00952 0.01083 0.01111 0.01406 0.01460 0.01868 0.02182 0.02413 0.02689 0.02880 0.03136 0.03258 0.03503 0.03929 0.04021 0.04553 0.04699 0.05363 0.05674 0.05916 0.06646 0.06889 0.06962 0.07300 0.07559 0.08583 0.08628 0.09113 0.09620 0.09797 0.10391 0.11112 0.11561 0.11992 0.12674 0.13324 0.13613 0.14524 0.15323 0.15497 0.15903 0.16162 0.17630 0.19154 0.21137 0.26408 0.37036 0.39207 0.44694 0.46516 0.48623 0.49147 0.49436 0.50403 0.50992 0.52734 0.53697 0.55007 0.55285 0.55398 0.55433 0.55529 0.55583 0.55676 0.55926 0.74757 1.60372 -2.51861799e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 1.81734 1.83371 3.32807 1.88561 3.15566 1.84265 1.82218 1.81995 1.82014 3.32758 1.97722 1.95203 2.72822 2.80852 1.81726 3.18598 1.82256 1.86448 1.87613 3.36162 3.24282 1.81855 1.86991 1.85424 1.85678 3.28539 1.81923 1.86542 1.88555 2.37005 1.98640 1.85712 2.22960 2.19008 1.89273 1.90111 1.93104 1.88355 2.07236 2.22338 2.05232 1.87139 1.88039 1.85993 2.04409 1.78148 2.14061 1.94935 1.90876 2.05899 1.81880 1.82759 1.89609 2.05233 1.77641 2.71956 2.10163 1.98990 1.89176 2.80466 2.97641 3.01519 3.12213 2.90012 2.86272 3.12707 2.88748 3.22494 3.19216 3.23479 3.21613 3.12911 3.08614 3.13013 2.88672 3.07855 -0.41404 1.52951 -0.54775 -2.56549 -1.73572 2.47021 0.45246 1.12599 -0.97225 -3.11428 1.07065 -2.81684 1.13523 1.42022 -0.91090 2.04490 -0.25822 -2.19209 1.78798 -0.52934 -2.93739 -3.12582 0.74931 -0.77711 -3.00173 -0.61800 1.49142 -2.96636 -2.73534 -0.62592 1.19948 -2.51727 -0.49410 0.89158 3.10090 -1.00542 -0.71306 -3.05925 -3.04695 0.89004 1.14746 -1.19873 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -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 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 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 -0.00000 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 -0.00002 0.00027 0.00000 -0.00009 -0.00001 0.00000 -0.00000 0.00000 0.00008 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00019 0.00000 0.00002 -0.00003 -0.00007 0.00022 0.00000 -0.00002 -0.00000 -0.00002 0.00005 0.00000 -0.00001 0.00005 -0.00037 -0.00013 0.00001 0.00019 -0.00006 0.00002 -0.00003 0.00001 0.00004 0.00009 0.00005 -0.00002 0.00008 -0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00006 0.00002 0.00006 0.00014 0.00002 -0.00005 -0.00009 -0.00008 -0.00025 -0.00028 -0.00003 0.00000 -0.00011 0.00004 -0.00015 0.00012 -0.00002 -0.00006 0.00028 -0.00009 -0.00006 -0.00002 -0.00001 -0.00010 -0.00018 0.00021 0.00012 -0.00141 0.00018 -0.00166 -0.00182 -0.00202 -0.00167 -0.00049 -0.00070 -0.00034 0.00002 -0.00002 0.00004 0.00000 0.00021 0.00012 0.00027 0.00019 -0.00026 0.00006 -0.00024 0.00008 -0.00014 -0.00026 -0.00055 -0.00068 0.00006 0.00004 0.00008 0.00020 0.00017 0.00002 0.00014 0.00011 -0.00009 -0.00007 0.00079 0.00092 0.00075 -0.00007 0.00044 -0.00014 0.00037 0.00006 0.00057 0.00001 0.00001 -0.00003 -0.00001 0.00007 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00001 -0.00000 -0.00000 0.00004 0.00004 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00003 0.00003 -0.00002 0.00004 0.00005 -0.00002 -0.00003 0.00000 0.00001 -0.00006 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00004 -0.00002 -0.00002 0.00001 -0.00002 0.00005 -0.00001 0.00000 0.00000 0.00006 -0.00002 0.00019 -0.00019 -0.00007 -0.00024 -0.00008 0.00019 0.00014 0.00002 -0.00003 0.00016 0.00016 0.00003 -0.00025 -0.00005 0.00026 0.00018 0.00007 0.00006 0.00006 0.00004 0.00003 0.00003 0.00004 0.00008 0.00009 0.00013 0.00012 0.00013 -0.00000 0.00000 -0.00012 -0.00005 -0.00010 -0.00003 -0.00037 -0.00025 -0.00035 -0.00023 -0.00001 0.00003 -0.00015 -0.00016 -0.00019 -0.00010 -0.00012 -0.00014 -0.00014 -0.00013 0.00008 0.00011 0.00010 0.00014 0.00002 0.00022 0.00010 0.00020 0.00008 0.00001 -0.00001 0.00025 -0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00014 0.00001 0.00002 0.00001 -0.00004 0.00000 0.00015 0.00001 0.00002 -0.00003 -0.00002 0.00026 0.00001 -0.00001 -0.00000 -0.00001 0.00004 0.00001 -0.00000 0.00002 -0.00036 -0.00014 0.00000 0.00016 -0.00003 -0.00000 0.00001 0.00006 0.00002 0.00006 0.00005 -0.00001 0.00003 -0.00003 0.00002 0.00003 -0.00000 -0.00001 0.00003 0.00003 0.00008 0.00018 -0.00000 -0.00007 -0.00008 -0.00009 -0.00020 -0.00029 -0.00003 0.00001 -0.00005 0.00003 0.00004 -0.00007 -0.00008 -0.00031 0.00020 0.00010 0.00008 -0.00000 -0.00004 0.00006 -0.00002 0.00024 -0.00013 -0.00146 0.00044 -0.00148 -0.00175 -0.00196 -0.00161 -0.00045 -0.00066 -0.00031 0.00005 0.00006 0.00013 0.00013 0.00033 0.00025 0.00027 0.00019 -0.00037 0.00001 -0.00033 0.00005 -0.00051 -0.00052 -0.00090 -0.00090 0.00005 0.00007 -0.00007 0.00004 -0.00002 -0.00008 0.00003 -0.00004 -0.00023 -0.00020 0.00087 0.00103 0.00085 0.00007 0.00046 0.00008 0.00047 0.00025 0.00064 1.81735 1.83370 3.32832 1.88561 3.15564 1.84264 1.82219 1.81995 1.82015 3.32771 1.97722 1.95205 2.72823 2.80849 1.81726 3.18613 1.82257 1.86450 1.87610 3.36159 3.24308 1.81856 1.86990 1.85424 1.85677 3.28543 1.81924 1.86541 1.88557 2.36969 1.98627 1.85712 2.22975 2.19005 1.89273 1.90112 1.93110 1.88357 2.07242 2.22343 2.05230 1.87142 1.88036 1.85995 2.04412 1.78148 2.14060 1.94937 1.90879 2.05907 1.81898 1.82759 1.89603 2.05225 1.77632 2.71937 2.10134 1.98987 1.89177 2.80461 2.97644 3.01523 3.12206 2.90004 2.86241 3.12727 2.88758 3.22502 3.19216 3.23476 3.21619 3.12908 3.08638 3.13000 2.88525 3.07899 -0.41552 1.52777 -0.54971 -2.56710 -1.73616 2.46954 0.45215 1.12605 -0.97220 -3.11416 1.07079 -2.81652 1.13547 1.42049 -0.91071 2.04453 -0.25821 -2.19242 1.78803 -0.52985 -2.93791 -3.12672 0.74841 -0.77706 -3.00166 -0.61807 1.49146 -2.96638 -2.73543 -0.62590 1.19945 -2.51750 -0.49430 0.89244 3.10194 -1.00457 -0.71299 -3.05879 -3.04687 0.89051 1.14772 -1.19809 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000005 0.001558 0.000364 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.259849e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 24 9 15 13 17 8 11 23 10 12 19 25 14 21 16 28 18 28 22 20 21 23 24 27 26 27 0.9617 0.9704 1.7611 0.9978 1.6699 0.9751 0.9643 0.9631 0.9632 1.7609 1.0463 1.033 1.4437 1.4862 0.9617 1.686 0.9645 0.9866 0.9928 1.7789 1.716 0.9623 0.9895 0.9812 0.9826 1.7386 0.9627 0.9871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 3 8 8 11 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 18 18 18 23 23 24 1 12 12 26 15 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 24 25 25 25 28 3 24 24 11 23 23 10 12 12 14 21 21 16 28 28 18 28 28 20 21 21 23 24 27 24 27 27 22 26 27 27 17 108.0339 135.7936 113.8124 106.4049 127.7466 125.4825 108.4455 108.9255 110.6403 107.9195 118.7377 127.39 117.5893 107.223 107.7381 106.5662 117.1177 102.0713 122.6481 111.6894 109.364 117.9713 104.2096 104.7134 108.6382 117.5899 101.781 155.8195 120.4145 114.0128 108.3898 160.6954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 9 9 9 17 13 7 22 9 9 9 17 13 7 4 10 12 18 21 23 27 4 10 12 18 21 23 15 19 25 22 19 22 25 15 19 25 22 19 22 5 6 1 4 1 6 4 5 6 1 4 1 6 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.5356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.7574 178.8848 166.1645 164.0217 179.1679 165.4404 184.7753 182.8972 185.34 184.2705 179.2846 176.8228 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 3 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 4 16 6 6 6 28 28 28 6 18 18 23 27 18 18 23 23 24 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 3 24 24 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 19 19 19 19 28 28 22 22 22 22 22 22 28 28 24 24 24 25 25 25 25 25 24 22 22 18 24 27 18 24 27 16 28 16 28 20 21 20 21 26 27 26 27 10 20 10 20 17 17 23 24 27 23 24 27 15 15 1 1 1 12 26 12 26 12 165.3966 176.3881 -23.7229 87.6347 -31.3835 -146.9919 -99.4492 141.5325 25.9241 64.5147 -55.706 -178.4354 61.3439 -161.3931 65.0437 81.3726 -52.1906 117.1644 -14.7947 -125.5973 102.4437 -30.3289 -168.3001 -179.0965 42.9323 -44.5249 -171.9866 -35.4088 85.452 -169.9598 -156.7236 -35.8628 68.7254 -144.2288 -28.3098 51.0835 177.6686 -57.6066 -40.8555 -175.2824 -174.5774 50.9957 65.7447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0241124729 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:-2.5935,.4547,1.572;-3.4058,.2525,2.0399;-1.8631,.2002,2.1498;.9578,.821,1.7491;1.753,-1.6904,-.8037;-.289,-2.794,-.0624;-3.2836,-.4922,-2.9638;-4.2428,-.4985,-2.943;1.4305,1.527,1.2269;2.3542,1.1327,.8754;-3.0361,-.2298,-3.853;.825,1.8028,.4319;2.6337,-1.419,-1.115;3.1442,-2.2192,-1.2535;.114,-.4884,2.319;.467,-.9019,3.1117;.0745,-1.9064,-.0026;-.58,-1.3034,-.4438;3.5027,.4947,.4229;4.1559,1.0553,-.004;3.2713,-.2478,-.2009;-1.6445,-.0781,-.8544;-2.2557,-.2146,-1.611;-2.1792,.0795,-.0427;-.0418,2.0686,-.7182;-.5524,2.8809,-.6751;-.6714,1.3282,-.8888;.1418,-1.1545,1.5963; 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0.8564692 0.4752775 0.4237419 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= 2.50D-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 1.22881916e+00 -1.99832692e-01 -8.37780773e-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 0.000734758 0.000717663 -0.002779283 -0.003405257 0.000140415 0.001990354 0.003957689 -0.001431567 0.003114685 0.000480101 0.000827000 -0.000015672 -0.003411325 -0.001824728 0.000837379 -0.000949777 -0.003151376 -0.000269571 0.002175968 -0.000262063 0.002564446 -0.004045337 -0.000497748 0.000096265 -0.000587931 0.000487139 0.000515440 -0.001756697 0.000664259 0.000967165 0.001163473 0.000689858 -0.004021522 0.001242601 -0.000541016 0.001526815 0.000392525 0.002427295 0.000199557 0.001768977 -0.003160187 -0.001499767 -0.002430394 0.003377236 -0.000828061 0.000533991 -0.001484197 0.002926326 0.003050650 0.002240709 0.000523196 -0.001524659 -0.000171443 -0.000979235 0.000614779 -0.000063399 -0.000018452 0.002907538 0.001099175 -0.000577688 0.000810009 0.000152756 -0.000252758 0.001446714 0.000533775 -0.000245271 -0.000521525 -0.000325595 -0.000435223 -0.001367594 0.000075510 -0.000107944 0.001367084 -0.000073563 -0.000053254 -0.001534396 0.002944808 -0.000971488 -0.001320450 -0.000728508 -0.001090377 0.000208482 -0.002662210 -0.001116064 0.004045337 0.001707329 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.659258209935 -688.659259133480 -0.000000923544 -688.659259138982 -0.000000005502 -688.659259142504 -0.000000003522 -688.659259142874 -0.000000000369 -688.659259142880 -0.000000000006 -688.659259143 6 6.864512982519e+02 -2.812515832279e+03 8.392429588978e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15937.200S Tue Aug 1 12:26:41 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 -0.619297 0.323417 0.329171 0.417202 0.364415 0.312175 -0.612667 0.304405 -0.619845 0.505281 0.302738 0.461838 -0.641153 0.300519 -0.693337 0.326214 -0.689875 0.395347 -0.680634 0.310706 0.439788 -0.895041 0.536850 0.402339 -0.650579 0.296936 0.408482 0.364605 1.00000 -19.30660 -19.28673 -19.27631 -19.26910 -19.26667 -19.26336 -19.25803 -19.25639 -19.25039 -1.21391 -1.17679 -1.16509 -1.15961 -1.15713 -1.15165 -1.14701 -1.13632 -1.13378 -0.71630 -0.71493 -0.70274 -0.68832 -0.68304 -0.68190 -0.67953 -0.67753 -0.66748 -0.66658 -0.58324 -0.57458 -0.55887 -0.54705 -0.53983 -0.52500 -0.52312 -0.51058 -0.50522 -0.48422 -0.47489 -0.46812 -0.46355 -0.46295 -0.45678 -0.44878 -0.44468 -0.13134 -0.10202 -0.09065 -0.08463 -0.07615 -0.06663 -0.05074 -0.02299 -0.01885 -0.01692 -0.00541 -0.00328 0.00335 0.00761 0.00952 0.01640 0.01933 0.02721 0.03286 0.04867 0.05763 0.06001 0.06446 0.06850 0.07602 0.08157 0.08728 0.09088 0.09515 0.09692 0.10950 0.11723 0.11985 0.13209 0.13356 0.13553 0.13991 0.14219 0.15039 0.16157 0.16529 0.17112 0.17622 0.18983 0.19487 0.19958 0.22366 0.23715 0.24500 0.25828 0.26961 0.29121 0.32245 0.32760 0.35309 0.37267 0.37623 0.38925 0.39208 0.40212 0.41031 0.41989 0.42429 0.43620 0.43960 0.45681 0.45894 0.47234 0.48231 0.49624 0.49970 0.51676 0.54071 0.55682 0.77123 0.79024 0.80243 0.80611 0.82018 0.84060 0.85514 0.86235 0.86741 0.87260 0.87953 0.89080 0.89765 0.90651 0.91585 0.92267 0.93039 0.93395 0.94148 0.94540 0.95067 0.95491 0.97685 0.98267 1.01323 1.02097 1.03574 1.08260 1.09292 1.11297 1.12345 1.13465 1.14001 1.14996 1.15375 1.16542 1.17789 1.18781 1.20419 1.22385 1.22685 1.25133 1.25585 1.27296 1.29176 1.29866 1.31871 1.33710 1.34199 1.35949 1.36942 1.37768 1.39330 1.39431 1.42015 1.43261 1.44816 1.46060 1.49019 1.49385 1.50742 1.52015 1.52699 1.53543 1.56560 1.59935 1.60657 1.65611 1.67751 1.70562 1.75171 1.76316 1.77942 1.84920 1.88254 1.89348 1.90468 1.90740 1.91014 1.92676 1.94811 2.01738 2.07504 2.10286 2.11819 2.14519 2.16092 2.19523 2.21286 2.22073 2.22964 2.23412 2.24915 2.27454 2.33501 2.33548 2.35851 2.39420 2.40670 2.43132 2.44105 2.49898 2.53109 2.54932 2.58075 2.58510 2.62611 2.64085 2.65591 2.66515 2.68305 2.70961 2.93279 2.94067 2.95388 2.95611 2.96939 2.98069 2.98722 3.00200 3.00338 3.01286 3.02181 3.02649 3.03587 3.05113 3.06830 3.11202 3.12139 3.15087 3.15564 3.16067 3.16755 3.18836 3.19502 3.20776 3.22506 3.22994 3.49452 3.55736 3.55929 3.57443 3.58533 3.59110 3.60537 3.61576 3.62284 3.69212 3.70740 3.73440 3.76197 3.76765 3.77790 3.78325 3.79316 3.79775 3.82953 4.79716 4.81487 4.82816 4.83724 4.84262 4.88303 4.91545 4.94678 4.96354 5.17172 5.23796 5.24696 5.26827 5.27066 5.31284 5.33556 5.33970 5.48683 5.49805 5.51303 5.53193 5.53643 5.54629 5.57290 5.58707 5.61363 5.71341 49.72150 49.72749 49.74993 49.75341 49.76591 49.77728 49.78974 49.79360 49.83537 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 -0.666743 0.345516 0.339722 0.421436 0.367804 0.309393 -0.624495 0.307739 -0.594801 0.496952 0.305102 0.466562 -0.672267 0.320948 -0.690501 0.327205 -0.688980 0.390033 -0.681536 0.319205 0.425430 -0.878102 0.537476 0.402964 -0.664726 0.308672 0.404719 0.365272 1.00000 1.11365181e+00 -2.88438717e-01 -6.59703914e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8306 -0.7331 -1.6768 3.3707 -7.4869 -32.6091 -36.5267 -1.7070 1.6144 -2.1596 18.0540 -7.0682 -10.9858 -1.7070 1.6144 -2.1596 115.9052 2.4888 -2.3010 17.7919 -74.0930 28.1369 -1.5487 -1.1807 -29.4420 -4.7172 -687.2324 -536.6898 -366.1600 -175.8013 -80.3471 83.1189 -29.2308 29.3889 25.7567 -186.2669 -321.2168 -172.5700 -89.8174 65.9098 -16.1466 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6592591 4.712E-9 4.713E-6 9.9221646,-8.8760821,-1.0460826,0.5488632,7.3076816,0.0980631 C01 [X(H19O9)] -0.9883732 -0.7784212 -0.4192914 0.000004713 0.000009440 -0.000005365 -0.000004275 -0.000001205 0.000004371 -0.000002203 -0.000004965 0.000001111 0.000011464 0.000006359 -0.000005315 0.000002627 -0.000002702 0.000003733 -0.000000604 -0.000005036 0.000000836 0.000000922 0.000001971 -0.000002133 -0.000003562 -0.000002122 0.000002451 -0.000003431 -0.000005716 -0.000008110 -0.000002724 -0.000003786 0.000007843 -0.000000751 0.000001458 -0.000004593 -0.000007208 0.000010296 -0.000001282 -0.000002154 0.000007441 0.000002493 -0.000001141 -0.000004207 -0.000003882 -0.000004138 0.000001439 0.000013947 0.000001394 -0.000004612 0.000001537 -0.000001209 0.000003575 -0.000004674 0.000011672 -0.000004268 -0.000001765 0.000002411 0.000000543 0.000005150 0.000004397 0.000001184 -0.000000665 -0.000003890 -0.000003186 -0.000006498 0.000001263 0.000001192 0.000000816 -0.000001071 0.000003580 0.000004237 -0.000002737 -0.000006878 0.000000304 0.000000159 -0.000005867 -0.000003806 0.000002353 0.000004507 0.000004710 -0.000000882 -0.000003066 0.000004389 -0.000001394 0.000004632 -0.000009842 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:-2.4822,.3982,1.6342;-3.2425,.5634,2.1995;-1.748,.1043,2.1964;.9258,.8113,1.7633;1.7265,-1.7109,-.7613;-.3313,-2.8255,-.0866;-3.3513,-.4641,-3.0451;-4.2267,-.8653,-3.0621;1.3852,1.543,1.2642;2.3202,1.1936,.9507;-3.1868,-.1324,-3.9343;.8052,1.81,.4521;2.6135,-1.4004,-1.0214;3.0411,-2.1063,-1.515;.1224,-.5422,2.3213;.4614,-.9658,3.1186;.0221,-1.9303,-.0269;-.6371,-1.3356,-.4712;3.5364,.5313,.5425;4.3211,1.013,.2626;3.3565,-.2024,-.0967;-1.6985,-.056,-.8964;-2.3141,-.1989,-1.6471;-2.2266,.0999,-.0826;-.0199,2.061,-.7583;-.4345,2.9189,-.8961;-.6891,1.3588,-.941;.1378,-1.2108,1.5959; Gaussian 16 GINC-CIBELES2-189 LAMSABHI Optimization basicity/ CONF120 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:-2.4822,.3982,1.6342;-3.2425,.5634,2.1995;-1.748,.1043,2.1964;.9258,.8113,1.7633;1.7265,-1.7109,-.7613;-.3313,-2.8255,-.0866;-3.3513,-.4641,-3.0451;-4.2267,-.8653,-3.0621;1.3852,1.543,1.2642;2.3202,1.1936,.9507;-3.1868,-.1324,-3.9343;.8053,1.81,.4521;2.6135,-1.4004,-1.0214;3.0411,-2.1063,-1.515;.1224,-.5422,2.3213;.4614,-.9658,3.1186;.0221,-1.9303,-.0269;-.6371,-1.3356,-.4712;3.5364,.5313,.5425;4.3211,1.013,.2626;3.3565,-.2024,-.0967;-1.6985,-.056,-.8964;-2.3141,-.1989,-1.6471;-2.2266,.0999,-.0826;-.0199,2.061,-.7582;-.4345,2.9189,-.8961;-.6891,1.3588,-.941;.1378,-1.2108,1.5959; Optimization basicity/ CONF120 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/CONF120/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 24 9 15 13 17 8 11 23 10 12 19 25 14 21 16 28 18 28 22 20 21 23 24 27 26 27 0.9617 0.9704 1.7611 0.9978 1.6699 0.9751 0.9643 0.9631 0.9632 1.7609 1.0463 1.033 1.4437 1.4862 0.9617 1.686 0.9645 0.9866 0.9928 1.7789 1.716 0.9623 0.9895 0.9812 0.9826 1.7386 0.9627 0.9871 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 3 8 8 11 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 18 18 18 23 23 24 1 12 12 26 15 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 24 25 25 25 28 3 24 24 11 23 23 10 12 12 14 21 21 16 28 28 18 28 28 20 21 21 23 24 27 24 27 27 22 26 27 27 17 108.0339 135.7936 113.8124 106.4049 127.7466 125.4825 108.4455 108.9255 110.6403 107.9195 118.7377 127.39 117.5893 107.223 107.7381 106.5662 117.1177 102.0713 122.6481 111.6894 109.364 117.9713 104.2096 104.7134 108.6382 117.5899 101.781 155.8195 120.4145 114.0128 108.3898 160.6954 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 9 9 9 17 13 7 22 9 9 9 17 13 7 22 4 10 12 18 21 23 27 4 10 12 18 21 23 27 15 19 25 22 19 22 25 15 19 25 22 19 22 25 5 6 1 4 1 6 4 5 6 1 4 1 6 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.5356 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.7574 178.8848 166.1645 164.0217 179.1679 165.4404 184.7753 182.8972 185.34 184.2705 179.2846 176.8228 179.3433 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 4 16 6 6 6 28 28 28 6 18 18 23 27 18 18 23 23 24 24 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 3 24 24 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 19 19 19 19 28 28 22 22 22 22 22 22 28 28 24 24 24 25 25 25 25 25 25 24 22 22 18 24 27 18 24 27 16 28 16 28 20 21 20 21 26 27 26 27 10 20 10 20 17 17 23 24 27 23 24 27 15 15 1 1 1 12 26 12 26 12 26 165.3966 176.3881 -23.7229 87.6347 -31.3835 -146.9919 -99.4492 141.5325 25.9241 64.5147 -55.706 -178.4354 61.3439 -161.3931 65.0437 81.3726 -52.1906 117.1644 -14.7947 -125.5973 102.4437 -30.3289 -168.3001 -179.0965 42.9323 -44.5249 -171.9866 -35.4088 85.452 -169.9598 -156.7236 -35.8628 68.7254 -144.2288 -28.3098 51.0835 177.6686 -57.6066 -40.8555 -175.2824 -174.5774 50.9957 65.7447 -68.6822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00007 0.00040 0.00044 0.00066 0.00069 0.00093 0.00107 0.00119 0.00265 0.00346 0.00370 0.00522 0.00545 0.00592 0.00714 0.00747 0.00852 0.00979 0.01091 0.01204 0.01234 0.01329 0.01428 0.01494 0.01525 0.01620 0.01737 0.01775 0.01799 0.01883 0.01932 0.02007 0.02053 0.02329 0.02407 0.02577 0.02623 0.02885 0.03101 0.03364 0.03675 0.04038 0.04307 0.04449 0.05542 0.06000 0.06138 0.06949 0.07250 0.07438 0.07896 0.08636 0.09438 0.10385 0.11222 0.15454 0.25332 0.31602 0.32670 0.35744 0.41138 0.44043 0.44391 0.45439 0.45788 0.46889 0.47428 0.47870 0.50211 0.53247 0.53271 0.53487 0.53829 0.53966 0.53994 0.54215 0.54266 1.35902 Angle between quadratic step and forces= 82.63 degrees. 1 2 3 0.00151002 0.00000249 0.00000000 0.00000239 0.00000094 0.00000094 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 1.81734 1.83371 3.32807 1.88561 3.15566 1.84265 1.82218 1.81995 1.82014 3.32758 1.97722 1.95203 2.72822 2.80852 1.81726 3.18598 1.82256 1.86448 1.87613 3.36162 3.24282 1.81855 1.86991 1.85424 1.85678 3.28539 1.81923 1.86542 1.88555 2.37005 1.98640 1.85712 2.22960 2.19008 1.89273 1.90111 1.93104 1.88355 2.07236 2.22338 2.05232 1.87139 1.88039 1.85993 2.04409 1.78148 2.14061 1.94935 1.90876 2.05899 1.81880 1.82759 1.89609 2.05233 1.77641 2.71956 2.10163 1.98990 1.89176 2.80466 2.97641 3.01519 3.12213 2.90012 2.86272 3.12707 2.88748 3.22494 3.19216 3.23479 3.21613 3.12911 3.08614 3.13013 2.88672 3.07855 -0.41404 1.52951 -0.54775 -2.56549 -1.73572 2.47021 0.45246 1.12599 -0.97225 -3.11428 1.07065 -2.81684 1.13523 1.42022 -0.91090 2.04490 -0.25822 -2.19209 1.78798 -0.52934 -2.93739 -3.12582 0.74931 -0.77711 -3.00173 -0.61800 1.49142 -2.96636 -2.73534 -0.62592 1.19948 -2.51727 -0.49410 0.89158 3.10090 -1.00542 -0.71306 -3.05925 -3.04695 0.89004 1.14746 -1.19873 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -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 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 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 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00008 -0.00008 0.00060 -0.00001 0.00001 0.00001 0.00001 0.00025 -0.00007 0.00015 0.00017 -0.00045 0.00000 0.00004 0.00001 -0.00000 -0.00005 0.00023 0.00034 0.00000 -0.00000 -0.00001 0.00002 0.00005 0.00002 0.00002 -0.00012 -0.00098 -0.00056 0.00000 -0.00014 0.00033 -0.00005 0.00002 0.00029 0.00001 -0.00009 0.00049 0.00010 -0.00040 -0.00006 0.00006 -0.00006 -0.00010 0.00020 -0.00015 0.00004 0.00067 0.00051 -0.00033 -0.00005 -0.00032 -0.00055 -0.00006 -0.00074 -0.00012 -0.00006 0.00050 -0.00026 -0.00011 -0.00008 -0.00043 -0.00046 0.00037 0.00037 0.00024 0.00009 -0.00021 0.00019 -0.00014 0.00037 0.00007 -0.00515 0.00164 -0.00525 -0.00510 -0.00619 -0.00500 -0.00324 -0.00433 -0.00314 -0.00065 -0.00029 -0.00041 -0.00005 0.00187 0.00166 0.00176 0.00155 -0.00146 -0.00030 -0.00129 -0.00012 -0.00217 -0.00242 -0.00334 -0.00359 -0.00005 0.00012 -0.00015 0.00059 0.00001 0.00005 0.00079 0.00021 -0.00042 -0.00044 0.00278 0.00386 0.00316 -0.00018 0.00107 -0.00057 0.00068 0.00018 0.00143 0.00002 0.00002 0.00008 -0.00008 0.00060 -0.00001 0.00001 0.00001 0.00001 0.00025 -0.00007 0.00015 0.00017 -0.00045 0.00000 0.00004 0.00001 -0.00000 -0.00005 0.00023 0.00034 0.00000 -0.00000 -0.00001 0.00002 0.00005 0.00002 0.00002 -0.00012 -0.00099 -0.00057 0.00000 -0.00014 0.00033 -0.00005 0.00002 0.00029 0.00001 -0.00009 0.00049 0.00010 -0.00040 -0.00006 0.00006 -0.00006 -0.00010 0.00020 -0.00015 0.00004 0.00067 0.00051 -0.00033 -0.00006 -0.00032 -0.00055 -0.00006 -0.00074 -0.00012 -0.00006 0.00050 -0.00026 -0.00011 -0.00008 -0.00043 -0.00046 0.00037 0.00037 0.00024 0.00009 -0.00021 0.00019 -0.00014 0.00037 0.00007 -0.00515 0.00164 -0.00524 -0.00510 -0.00619 -0.00500 -0.00324 -0.00432 -0.00314 -0.00065 -0.00029 -0.00041 -0.00005 0.00187 0.00166 0.00176 0.00155 -0.00146 -0.00030 -0.00129 -0.00012 -0.00217 -0.00242 -0.00334 -0.00359 -0.00005 0.00012 -0.00015 0.00059 0.00001 0.00005 0.00079 0.00021 -0.00042 -0.00044 0.00278 0.00386 0.00316 -0.00018 0.00107 -0.00057 0.00068 0.00018 0.00143 1.81736 1.83373 3.32815 1.88552 3.15626 1.84264 1.82219 1.81995 1.82015 3.32783 1.97715 1.95218 2.72839 2.80808 1.81726 3.18603 1.82257 1.86447 1.87608 3.36184 3.24316 1.81856 1.86991 1.85423 1.85679 3.28544 1.81924 1.86543 1.88542 2.36906 1.98583 1.85712 2.22946 2.19041 1.89268 1.90113 1.93133 1.88356 2.07228 2.22386 2.05242 1.87099 1.88032 1.85999 2.04403 1.78138 2.14082 1.94919 1.90880 2.05966 1.81932 1.82726 1.89604 2.05201 1.77587 2.71951 2.10089 1.98978 1.89170 2.80516 2.97615 3.01507 3.12205 2.89969 2.86226 3.12744 2.88785 3.22518 3.19224 3.23459 3.21632 3.12897 3.08651 3.13020 2.88156 3.08019 -0.41929 1.52442 -0.55393 -2.57050 -1.73895 2.46588 0.44932 1.12534 -0.97254 -3.11470 1.07061 -2.81498 1.13688 1.42198 -0.90935 2.04344 -0.25851 -2.19337 1.78786 -0.53151 -2.93981 -3.12917 0.74572 -0.77715 -3.00161 -0.61815 1.49201 -2.96635 -2.73529 -0.62513 1.19969 -2.51769 -0.49454 0.89435 3.10477 -1.00227 -0.71324 -3.05819 -3.04752 0.89072 1.14765 -1.19730 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000005 0.005869 0.001510 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.543214e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 598.1859653391 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) -0.0236493531 0.000000 0.961696 0.000000 0.970356 1.563408 0.000000 3.435386 4.198364 2.799378 0.000000 5.282025 6.215244 4.910738 3.657342 0.000000 4.240212 5.018488 3.975279 4.269475 2.435627 0.000000 4.836776 5.345362 5.510677 6.560613 5.705702 4.842531 0.000000 5.166704 5.540231 5.893782 7.255637 6.438116 5.279235 0.963074 0.000000 4.050201 4.821785 3.571504 0.997821 3.847974 4.884120 6.710653 7.483978 0.000000 4.915623 5.735897 4.391916 1.658627 3.423354 4.925404 7.133100 7.950099 1.046297 0.000000 5.637883 6.173347 6.301750 7.089922 6.058033 5.496487 0.963179 1.542461 7.122779 7.479886 0.000000 3.767985 4.581627 3.531418 1.652658 3.836337 4.803065 5.888888 6.695327 1.032969 1.709889 6.240978 0.000000 6.021088 6.965859 5.625075 3.936332 0.975087 3.402453 6.368049 7.158176 3.923848 3.271708 6.613352 3.968353 0.000000 6.833513 7.772259 6.449588 4.871796 1.566075 3.732393 6.775095 7.533563 4.876858 4.181960 6.966769 4.919971 0.961653 0.000000 2.853139 3.543933 1.982897 1.669902 3.666265 3.349197 6.393063 6.928217 2.657091 3.118013 7.088789 3.081027 4.256272 5.067802 0.000000 3.567810 4.111248 2.622449 2.282663 4.148421 3.789449 7.265035 7.758244 3.253716 3.580267 7.984219 3.864410 4.686156 5.424564 0.964460 0.000000 3.801603 4.672480 3.495106 3.396726 1.868893 0.964256 4.758104 5.329055 3.948266 3.999498 5.366281 3.851292 2.825875 3.370495 2.729613 3.319234 0.000000 3.292810 4.186407 3.228523 3.470545 2.410789 1.568873 3.840783 4.451858 3.922674 4.142994 4.465579 3.581521 3.297540 3.900407 3.000702 3.772295 0.992806 0.000000 6.118265 6.978530 5.553622 2.895535 3.162731 5.159738 7.829589 8.672318 2.484394 1.443710 8.104506 3.017009 2.651218 3.381662 3.996505 4.281766 4.328312 4.683062 0.000000 6.967348 7.820555 6.434212 3.717641 3.898675 6.041579 8.484612 9.361947 3.147006 2.123541 8.677195 3.610005 3.223206 3.811625 4.928069 5.193240 5.218094 5.535169 0.962338 0.000000 6.119347 7.028831 5.604257 3.224145 2.318199 4.525533 7.331876 8.169300 2.963816 2.029622 7.585919 3.295348 1.685950 2.395043 4.052301 4.393422 3.756178 4.168113 0.989514 1.592703 0.000000 2.687797 3.514512 3.097405 3.835847 3.806312 3.193027 2.741366 3.425895 4.090764 4.596084 3.383686 3.401376 4.518541 5.201056 3.729067 4.649089 2.688808 1.716027 5.460772 6.222700 5.119974 0.000000 3.339348 4.029727 3.896791 4.811269 4.404247 3.642241 1.760878 2.470730 5.019379 5.492220 2.448949 4.262904 5.110464 5.686321 4.669300 5.568107 3.328757 2.342446 6.289326 7.010069 5.878692 0.981222 0.000000 1.761139 2.540598 2.328765 3.721726 4.400765 3.485710 3.218615 3.716119 4.115981 4.789328 3.976356 3.521696 5.153564 5.887960 3.421817 4.313852 3.030071 2.176685 5.812833 6.620048 5.591252 0.982564 1.595140 0.000000 3.814692 4.623456 3.942761 2.968949 4.156588 4.942310 4.764942 5.618618 2.516478 3.024734 4.992800 1.486206 4.357277 5.225833 4.034921 4.942052 4.058023 3.464157 4.083983 4.580849 4.118277 2.705353 3.340773 3.028574 0.000000 4.116967 4.797493 4.383029 3.655823 5.111031 5.802057 4.956885 5.778653 3.141795 3.738403 5.110426 2.141084 5.287956 6.141294 4.758223 5.657899 4.947584 4.280414 4.851566 5.252618 4.975169 3.232304 3.717171 3.438046 0.962695 0.000000 3.281684 4.124922 3.540956 3.197022 3.910238 4.285558 3.851976 4.686207 3.033009 3.558320 4.173985 2.092195 4.304272 5.123534 3.861931 4.817459 3.487010 2.735467 4.554100 5.164263 4.417714 1.738551 2.359132 2.164610 0.987135 1.581400 0.000000 3.074798 3.864944 2.376152 2.176627 2.886299 2.378651 5.854085 6.392561 3.041295 3.310677 6.542043 3.298289 3.607720 4.348474 0.986639 1.575901 1.778890 2.211062 3.961748 4.921713 3.773826 3.304118 4.189561 3.182049 4.033815 4.857116 3.704310 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6765,2.4468,-.4218;2.168,3.2656,-.5349;.8048,2.5606,-.8326;-1.5607,1.4855,.2092;-1.2479,-1.8878,-1.1689;.4788,-.9736,-2.6232;4.238,-1.5791,.3688;5.0794,-1.4253,-.0736;-1.845,1.1567,1.1073;-2.581,.425,.9743;4.3915,-2.2828,1.0084;-1.0241,.7629,1.5953;-1.9943,-2.3171,-.7112;-2.1736,-3.151,-1.1554;-.9445,1.7628,-1.3179;-1.5277,2.1734,-1.9671;.0803,-.7244,-1.7812;.823,-.6545,-1.1261;-3.5268,-.6025,.608;-4.18,-.95,1.2233;-3.0868,-1.3537,.1377;1.8958,-.1757,.1247;2.7495,-.6524,.2064;2.0813,.7703,-.0656;.1708,.1087,2.1893;.5602,.4499,3.001;.8974,-.0631,1.5436;-.6581,.8909,-1.6801; 0.8564692 0.4752775 0.4237419 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.50D-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 -688.659259142895 -688.659259143 1 6.864512960697e+02 -2.812515813678e+03 8.392429424798e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. 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= 3.57D+01 9.71D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.19D+00 1.52D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.09D-02 1.07D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.78D-05 4.82D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.07D-08 2.66D-05. 47 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.84D-11 4.42D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.42D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 470 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.682 0.179 74.252 -0.239 -0.167 71.450 90.641 0.130 86.382 -0.618 -0.479 85.461 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3749.600S Tue Aug 1 12:34:31 2023 -19.30660 -19.28673 -19.27631 -19.26910 -19.26667 -19.26336 -19.25803 -19.25639 -19.25039 -1.21391 -1.17679 -1.16509 -1.15961 -1.15713 -1.15165 -1.14701 -1.13632 -1.13378 -0.71630 -0.71493 -0.70274 -0.68832 -0.68304 -0.68190 -0.67953 -0.67753 -0.66748 -0.66658 -0.58324 -0.57458 -0.55887 -0.54705 -0.53983 -0.52500 -0.52312 -0.51058 -0.50522 -0.48422 -0.47489 -0.46812 -0.46355 -0.46295 -0.45678 -0.44878 -0.44468 -0.13134 -0.10202 -0.09065 -0.08463 -0.07615 -0.06663 -0.05074 -0.02299 -0.01885 -0.01692 -0.00541 -0.00328 0.00335 0.00761 0.00952 0.01640 0.01933 0.02721 0.03286 0.04867 0.05763 0.06001 0.06446 0.06850 0.07602 0.08157 0.08728 0.09088 0.09515 0.09692 0.10950 0.11723 0.11985 0.13209 0.13356 0.13553 0.13991 0.14219 0.15039 0.16157 0.16529 0.17112 0.17622 0.18983 0.19487 0.19958 0.22366 0.23715 0.24500 0.25828 0.26961 0.29121 0.32245 0.32760 0.35309 0.37267 0.37623 0.38925 0.39208 0.40212 0.41031 0.41989 0.42429 0.43620 0.43960 0.45681 0.45894 0.47234 0.48231 0.49624 0.49970 0.51676 0.54071 0.55682 0.77123 0.79024 0.80243 0.80611 0.82018 0.84060 0.85514 0.86235 0.86741 0.87260 0.87953 0.89080 0.89765 0.90651 0.91585 0.92267 0.93039 0.93395 0.94148 0.94540 0.95067 0.95491 0.97685 0.98267 1.01323 1.02097 1.03574 1.08260 1.09292 1.11297 1.12345 1.13465 1.14001 1.14996 1.15375 1.16542 1.17789 1.18781 1.20419 1.22385 1.22685 1.25133 1.25585 1.27296 1.29176 1.29866 1.31871 1.33710 1.34199 1.35949 1.36942 1.37768 1.39330 1.39431 1.42015 1.43261 1.44816 1.46060 1.49019 1.49385 1.50742 1.52015 1.52699 1.53543 1.56560 1.59935 1.60657 1.65611 1.67751 1.70562 1.75171 1.76316 1.77942 1.84920 1.88254 1.89348 1.90468 1.90740 1.91014 1.92676 1.94811 2.01738 2.07504 2.10286 2.11819 2.14519 2.16092 2.19523 2.21286 2.22073 2.22964 2.23412 2.24915 2.27454 2.33501 2.33548 2.35851 2.39420 2.40670 2.43132 2.44105 2.49898 2.53109 2.54932 2.58075 2.58510 2.62611 2.64085 2.65591 2.66515 2.68305 2.70961 2.93279 2.94067 2.95388 2.95611 2.96939 2.98069 2.98722 3.00200 3.00338 3.01286 3.02181 3.02649 3.03587 3.05113 3.06830 3.11202 3.12139 3.15087 3.15564 3.16067 3.16755 3.18836 3.19502 3.20776 3.22506 3.22994 3.49452 3.55736 3.55929 3.57443 3.58533 3.59110 3.60537 3.61576 3.62284 3.69212 3.70740 3.73440 3.76197 3.76765 3.77790 3.78325 3.79315 3.79775 3.82953 4.79716 4.81487 4.82816 4.83724 4.84262 4.88303 4.91545 4.94678 4.96354 5.17172 5.23796 5.24696 5.26827 5.27066 5.31284 5.33556 5.33970 5.48683 5.49805 5.51303 5.53193 5.53643 5.54629 5.57290 5.58707 5.61363 5.71341 49.72150 49.72749 49.74993 49.75341 49.76591 49.77728 49.78974 49.79360 49.83537 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 -0.666743 0.345516 0.339722 0.421436 0.367804 0.309393 -0.624495 0.307739 -0.594801 0.496952 0.305102 0.466562 -0.672267 0.320948 -0.690501 0.327205 -0.688980 0.390033 -0.681536 0.319205 0.425430 -0.878103 0.537476 0.402964 -0.664726 0.308672 0.404719 0.365272 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 0.018496 -0.011655 0.790149 0.016486 0.001976 0.010445 0.063099 0.062338 0.048665 1.00000 1.11365158e+00 -2.88438586e-01 -6.59704019e-01 8.16816775e+01 1.79010960e-01 7.42520449e+01 -2.38860244e-01 -1.66554489e-01 7.14498593e+01 -2.0175 -0.0012 -0.0011 -0.0009 1.8928 3.2790 25.5877 29.0317 37.4487 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 25.5873 29.0309 37.4487 40.0265 51.8925 62.6637 66.6327 72.0888 77.1881 92.3302 110.4126 158.0864 167.0432 173.3255 182.0695 190.0274 195.5220 215.8218 255.8360 260.4426 272.3806 278.1300 285.9552 291.9710 311.1599 317.7903 369.4534 377.8766 397.4456 412.7811 459.8366 484.6029 508.9663 519.8163 531.8618 574.3415 618.1885 656.4729 658.1988 724.4097 783.0113 800.3958 825.2776 848.0065 935.8181 979.6670 1030.4741 1075.8990 1391.8976 1626.4529 1632.4297 1637.7424 1645.0288 1653.9528 1658.1878 1665.1713 1686.5055 1746.1139 1779.0739 2359.9238 2638.2684 3201.3981 3264.5369 3351.3427 3371.5276 3424.0672 3507.5000 3528.3045 3616.5398 3705.5046 3815.1510 3847.4526 3850.2049 3871.0618 3876.1421 3888.5720 3894.6321 3910.9389 4.6158 5.2410 4.1640 5.6677 1.2835 3.5113 4.4992 4.7131 4.4098 4.9143 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-0.000003808 0.000002349 0.000004509 0.000004707 -0.000000872 -0.000003053 0.000004390 -0.000001396 0.000004627 -0.000009856 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:-2.4822,.3982,1.6342;-3.2425,.5634,2.1995;-1.748,.1043,2.1964;.9258,.8113,1.7633;1.7265,-1.7109,-.7613;-.3313,-2.8255,-.0866;-3.3513,-.4641,-3.0451;-4.2267,-.8653,-3.0621;1.3852,1.543,1.2642;2.3202,1.1936,.9507;-3.1868,-.1324,-3.9343;.8052,1.81,.4521;2.6135,-1.4004,-1.0214;3.0411,-2.1063,-1.515;.1224,-.5422,2.3213;.4614,-.9658,3.1186;.0221,-1.9303,-.0269;-.6371,-1.3356,-.4712;3.5364,.5313,.5425;4.3211,1.013,.2626;3.3565,-.2024,-.0967;-1.6985,-.056,-.8964;-2.3141,-.1989,-1.6471;-2.2266,.0999,-.0826;-.0199,2.061,-.7583;-.4345,2.9189,-.8961;-.6891,1.3588,-.941;.1378,-1.2108,1.5959; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4822,.3982,1.6342;-3.2425,.5634,2.1995;-1.748,.1043,2.1964;.9258,.8113,1.7633;1.7265,-1.7109,-.7613;-.3313,-2.8255,-.0866;-3.3513,-.4641,-3.0451;-4.2267,-.8653,-3.0621;1.3852,1.543,1.2642;2.3202,1.1936,.9507;-3.1868,-.1324,-3.9343;.8053,1.81,.4521;2.6135,-1.4004,-1.0214;3.0411,-2.1063,-1.515;.1224,-.5422,2.3213;.4614,-.9658,3.1186;.0221,-1.9303,-.0269;-.6371,-1.3356,-.4712;3.5364,.5313,.5425;4.3211,1.013,.2626;3.3565,-.2024,-.0967;-1.6985,-.056,-.8964;-2.3141,-.1989,-1.6471;-2.2266,.0999,-.0826;-.0199,2.061,-.7582;-.4345,2.9189,-.8961;-.6891,1.3588,-.941;.1378,-1.2108,1.5959; 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/ CONF120 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 45 598.1859653391 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) -0.0236493531 0.000000 0.961696 0.000000 0.970356 1.563408 0.000000 3.435386 4.198364 2.799378 0.000000 5.282025 6.215244 4.910738 3.657342 0.000000 4.240212 5.018488 3.975279 4.269475 2.435627 0.000000 4.836776 5.345362 5.510677 6.560613 5.705702 4.842531 0.000000 5.166704 5.540231 5.893782 7.255637 6.438116 5.279235 0.963074 0.000000 4.050201 4.821785 3.571504 0.997821 3.847974 4.884120 6.710653 7.483978 0.000000 4.915623 5.735897 4.391916 1.658627 3.423354 4.925404 7.133100 7.950099 1.046297 0.000000 5.637883 6.173347 6.301750 7.089922 6.058033 5.496487 0.963179 1.542461 7.122779 7.479886 0.000000 3.767985 4.581627 3.531418 1.652658 3.836337 4.803065 5.888888 6.695327 1.032969 1.709889 6.240978 0.000000 6.021088 6.965859 5.625075 3.936332 0.975087 3.402453 6.368049 7.158176 3.923848 3.271708 6.613352 3.968353 0.000000 6.833513 7.772259 6.449588 4.871796 1.566075 3.732393 6.775095 7.533563 4.876858 4.181960 6.966769 4.919971 0.961653 0.000000 2.853139 3.543933 1.982897 1.669902 3.666265 3.349197 6.393063 6.928217 2.657091 3.118013 7.088789 3.081027 4.256272 5.067802 0.000000 3.567810 4.111248 2.622449 2.282663 4.148421 3.789449 7.265035 7.758244 3.253716 3.580267 7.984219 3.864410 4.686156 5.424564 0.964460 0.000000 3.801603 4.672480 3.495106 3.396726 1.868893 0.964256 4.758104 5.329055 3.948266 3.999498 5.366281 3.851292 2.825875 3.370495 2.729613 3.319234 0.000000 3.292810 4.186407 3.228523 3.470545 2.410789 1.568873 3.840783 4.451858 3.922674 4.142994 4.465579 3.581521 3.297540 3.900407 3.000702 3.772295 0.992806 0.000000 6.118265 6.978530 5.553622 2.895535 3.162731 5.159738 7.829589 8.672318 2.484394 1.443710 8.104506 3.017009 2.651218 3.381662 3.996505 4.281766 4.328312 4.683062 0.000000 6.967348 7.820555 6.434212 3.717641 3.898675 6.041579 8.484612 9.361947 3.147006 2.123541 8.677195 3.610005 3.223206 3.811625 4.928069 5.193240 5.218094 5.535169 0.962338 0.000000 6.119347 7.028831 5.604257 3.224145 2.318199 4.525533 7.331876 8.169300 2.963816 2.029622 7.585919 3.295348 1.685950 2.395043 4.052301 4.393422 3.756178 4.168113 0.989514 1.592703 0.000000 2.687797 3.514512 3.097405 3.835847 3.806312 3.193027 2.741366 3.425895 4.090764 4.596084 3.383686 3.401376 4.518541 5.201056 3.729067 4.649089 2.688808 1.716027 5.460772 6.222700 5.119974 0.000000 3.339348 4.029727 3.896791 4.811269 4.404247 3.642241 1.760878 2.470730 5.019379 5.492220 2.448949 4.262904 5.110464 5.686321 4.669300 5.568107 3.328757 2.342446 6.289326 7.010069 5.878692 0.981222 0.000000 1.761139 2.540598 2.328765 3.721726 4.400765 3.485710 3.218615 3.716119 4.115981 4.789328 3.976356 3.521696 5.153564 5.887960 3.421817 4.313852 3.030071 2.176685 5.812833 6.620048 5.591252 0.982564 1.595140 0.000000 3.814692 4.623456 3.942761 2.968949 4.156588 4.942310 4.764942 5.618618 2.516478 3.024734 4.992800 1.486206 4.357277 5.225833 4.034921 4.942052 4.058023 3.464157 4.083983 4.580849 4.118277 2.705353 3.340773 3.028574 0.000000 4.116967 4.797493 4.383029 3.655823 5.111031 5.802057 4.956885 5.778653 3.141795 3.738403 5.110426 2.141084 5.287956 6.141294 4.758223 5.657899 4.947584 4.280414 4.851566 5.252618 4.975169 3.232304 3.717171 3.438046 0.962695 0.000000 3.281684 4.124922 3.540956 3.197022 3.910238 4.285558 3.851976 4.686207 3.033009 3.558320 4.173985 2.092195 4.304272 5.123534 3.861931 4.817459 3.487010 2.735467 4.554100 5.164263 4.417714 1.738551 2.359132 2.164610 0.987135 1.581400 0.000000 3.074798 3.864944 2.376152 2.176627 2.886299 2.378651 5.854085 6.392561 3.041295 3.310677 6.542043 3.298289 3.607720 4.348474 0.986639 1.575901 1.778890 2.211062 3.961748 4.921713 3.773826 3.304118 4.189561 3.182049 4.033815 4.857116 3.704310 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6765,2.4468,-.4218;2.168,3.2656,-.5349;.8048,2.5606,-.8326;-1.5607,1.4855,.2092;-1.2479,-1.8878,-1.1689;.4788,-.9736,-2.6232;4.238,-1.5791,.3688;5.0794,-1.4253,-.0736;-1.845,1.1567,1.1073;-2.581,.425,.9743;4.3915,-2.2828,1.0084;-1.0241,.7629,1.5953;-1.9943,-2.3171,-.7112;-2.1736,-3.151,-1.1554;-.9445,1.7628,-1.3179;-1.5277,2.1734,-1.9671;.0803,-.7244,-1.7812;.823,-.6545,-1.1261;-3.5268,-.6025,.608;-4.18,-.95,1.2233;-3.0868,-1.3537,.1377;1.8958,-.1757,.1247;2.7495,-.6524,.2064;2.0813,.7703,-.0656;.1708,.1087,2.1893;.5602,.4499,3.001;.8974,-.0631,1.5436;-.6581,.8909,-1.6801; 0.8564692 0.4752775 0.4237419 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.50D-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 -688.659259142905 -688.659259143 1 6.864512990499e+02 -2.812515815001e+03 8.392429408217e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT49.100S Tue Aug 1 12:34:37 2023 -19.30660 -19.28673 -19.27631 -19.26910 -19.26667 -19.26336 -19.25803 -19.25639 -19.25038 -1.21391 -1.17679 -1.16509 -1.15962 -1.15713 -1.15165 -1.14701 -1.13632 -1.13378 -0.71630 -0.71493 -0.70274 -0.68832 -0.68304 -0.68190 -0.67953 -0.67753 -0.66748 -0.66658 -0.58324 -0.57458 -0.55887 -0.54705 -0.53983 -0.52500 -0.52312 -0.51058 -0.50522 -0.48422 -0.47489 -0.46812 -0.46355 -0.46295 -0.45678 -0.44878 -0.44468 -0.13134 -0.10202 -0.09065 -0.08464 -0.07615 -0.06663 -0.05074 -0.02299 -0.01885 -0.01692 -0.00541 -0.00328 0.00335 0.00761 0.00952 0.01640 0.01933 0.02721 0.03286 0.04867 0.05763 0.06001 0.06446 0.06850 0.07602 0.08157 0.08728 0.09088 0.09515 0.09692 0.10950 0.11723 0.11985 0.13209 0.13356 0.13553 0.13991 0.14219 0.15039 0.16157 0.16529 0.17112 0.17622 0.18983 0.19487 0.19958 0.22366 0.23715 0.24500 0.25828 0.26961 0.29121 0.32245 0.32760 0.35309 0.37267 0.37623 0.38925 0.39208 0.40212 0.41031 0.41989 0.42429 0.43620 0.43960 0.45681 0.45894 0.47234 0.48231 0.49624 0.49970 0.51676 0.54071 0.55682 0.77123 0.79024 0.80243 0.80611 0.82018 0.84060 0.85514 0.86235 0.86741 0.87260 0.87953 0.89080 0.89765 0.90651 0.91585 0.92267 0.93039 0.93395 0.94148 0.94540 0.95067 0.95491 0.97685 0.98267 1.01323 1.02097 1.03574 1.08260 1.09292 1.11297 1.12345 1.13465 1.14001 1.14996 1.15375 1.16542 1.17789 1.18781 1.20419 1.22385 1.22685 1.25133 1.25585 1.27296 1.29176 1.29866 1.31871 1.33710 1.34199 1.35949 1.36942 1.37768 1.39330 1.39431 1.42015 1.43261 1.44816 1.46060 1.49019 1.49385 1.50742 1.52015 1.52699 1.53543 1.56560 1.59935 1.60657 1.65611 1.67751 1.70562 1.75171 1.76316 1.77942 1.84920 1.88254 1.89348 1.90468 1.90740 1.91014 1.92676 1.94811 2.01738 2.07504 2.10286 2.11819 2.14519 2.16092 2.19523 2.21286 2.22073 2.22964 2.23412 2.24915 2.27454 2.33501 2.33548 2.35851 2.39420 2.40670 2.43132 2.44105 2.49898 2.53109 2.54932 2.58075 2.58510 2.62611 2.64085 2.65591 2.66515 2.68305 2.70961 2.93279 2.94067 2.95388 2.95611 2.96939 2.98069 2.98722 3.00200 3.00338 3.01286 3.02181 3.02649 3.03587 3.05113 3.06830 3.11202 3.12139 3.15087 3.15564 3.16067 3.16755 3.18836 3.19502 3.20776 3.22506 3.22994 3.49452 3.55736 3.55929 3.57443 3.58533 3.59110 3.60537 3.61576 3.62284 3.69212 3.70740 3.73440 3.76197 3.76765 3.77790 3.78325 3.79315 3.79775 3.82953 4.79716 4.81487 4.82816 4.83724 4.84262 4.88303 4.91545 4.94678 4.96354 5.17172 5.23796 5.24696 5.26827 5.27066 5.31284 5.33556 5.33970 5.48683 5.49805 5.51303 5.53193 5.53643 5.54629 5.57290 5.58707 5.61363 5.71341 49.72150 49.72749 49.74993 49.75341 49.76591 49.77728 49.78974 49.79360 49.83537 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 -0.666743 0.345516 0.339722 0.421436 0.367804 0.309393 -0.624495 0.307739 -0.594801 0.496952 0.305102 0.466562 -0.672267 0.320948 -0.690501 0.327205 -0.688980 0.390033 -0.681537 0.319205 0.425430 -0.878102 0.537476 0.402964 -0.664726 0.308672 0.404719 0.365272 1.00000 2.8306 -0.7331 -1.6768 3.3707 -7.4869 -32.6091 -36.5267 -1.7070 1.6144 -2.1596 18.0540 -7.0682 -10.9858 -1.7070 1.6144 -2.1596 115.9052 2.4888 -2.3010 17.7919 -74.0930 28.1369 -1.5487 -1.1807 -29.4420 -4.7172 -687.2322 -536.6898 -366.1600 -175.8013 -80.3471 83.1189 -29.2308 29.3889 25.7567 -186.2669 -321.2168 -172.5700 -89.8175 65.9098 -16.1466 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-189 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF120 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6592591 RMSD=1.618e-09 Dipole=-0.9883734,-0.7784212,-0.4192915 Quadrupole=9.9221656,-8.8760828,-1.0460828,0.548863,7.3076819,0.098063 PG=C01 [X(H19O9)] 0 -2.4822027769 0.3981886247 1.6341566017 0 -3.2424750294 0.563368468 2.1994535499 0 -1.7479830753 0.1043166899 2.1964308655 0 0.9258113284 0.8112604591 1.7633371241 0 1.7265235995 -1.7108722861 -0.7613122559 0 -0.331294739 -2.8254921044 -0.086563049 0 -3.3513440881 -0.4640500265 -3.0451102739 0 -4.2266753248 -0.8653196466 -3.0621393305 0 1.3851751123 1.543017115 1.2641732459 0 2.320249434 1.1935927041 0.9506821076 0 -3.1867696849 -0.1324397676 -3.9343026552 0 0.8052499858 1.8099723091 0.4521099019 0 2.6135338627 -1.4004387142 -1.0213869869 0 3.0411159663 -2.1063405668 -1.5149984169 0 0.1224007137 -0.5421774083 2.3212901533 0 0.4614405729 -0.9658465636 3.1186226908 0 0.0220597212 -1.9303014474 -0.0268643042 0 -0.6371318267 -1.3355599166 -0.4711762678 0 3.5364050085 0.531310839 0.5424567422 0 4.3210821269 1.0130187473 0.2625761817 0 3.3564598249 -0.2023615437 -0.0966702594 0 -1.6985470414 -0.0559863691 -0.8964281647 0 -2.3140985922 -0.198861134 -1.6470806034 0 -2.2265979505 0.0999109527 -0.0826155736 0 -0.0198542467 2.0610477559 -0.7582504462 0 -0.4344540262 2.9188842671 -0.8961074332 0 -0.6890581168 1.3587598432 -0.9409914762 0 0.1377501551 -1.2107746685 1.5958949024 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:-2.4822,.3982,1.6342;-3.2425,.5634,2.1995;-1.748,.1043,2.1964;.9258,.8113,1.7633;1.7265,-1.7109,-.7613;-.3313,-2.8255,-.0866;-3.3513,-.4641,-3.0451;-4.2267,-.8653,-3.0621;1.3852,1.543,1.2642;2.3202,1.1936,.9507;-3.1868,-.1324,-3.9343;.8053,1.81,.4521;2.6135,-1.4004,-1.0214;3.0411,-2.1063,-1.515;.1224,-.5422,2.3213;.4614,-.9658,3.1186;.0221,-1.9303,-.0269;-.6371,-1.3356,-.4712;3.5364,.5313,.5425;4.3211,1.013,.2626;3.3565,-.2024,-.0967;-1.6985,-.056,-.8964;-2.3141,-.1989,-1.6471;-2.2266,.0999,-.0826;-.0199,2.061,-.7582;-.4345,2.9189,-.8961;-.6891,1.3588,-.941;.1378,-1.2108,1.5959; 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/ CONF120 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 45 598.1859653391 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) -0.0236493531 0.000000 0.961696 0.000000 0.970356 1.563408 0.000000 3.435386 4.198364 2.799378 0.000000 5.282025 6.215244 4.910738 3.657342 0.000000 4.240212 5.018488 3.975279 4.269475 2.435627 0.000000 4.836776 5.345362 5.510677 6.560613 5.705702 4.842531 0.000000 5.166704 5.540231 5.893782 7.255637 6.438116 5.279235 0.963074 0.000000 4.050201 4.821785 3.571504 0.997821 3.847974 4.884120 6.710653 7.483978 0.000000 4.915623 5.735897 4.391916 1.658627 3.423354 4.925404 7.133100 7.950099 1.046297 0.000000 5.637883 6.173347 6.301750 7.089922 6.058033 5.496487 0.963179 1.542461 7.122779 7.479886 0.000000 3.767985 4.581627 3.531418 1.652658 3.836337 4.803065 5.888888 6.695327 1.032969 1.709889 6.240978 0.000000 6.021088 6.965859 5.625075 3.936332 0.975087 3.402453 6.368049 7.158176 3.923848 3.271708 6.613352 3.968353 0.000000 6.833513 7.772259 6.449588 4.871796 1.566075 3.732393 6.775095 7.533563 4.876858 4.181960 6.966769 4.919971 0.961653 0.000000 2.853139 3.543933 1.982897 1.669902 3.666265 3.349197 6.393063 6.928217 2.657091 3.118013 7.088789 3.081027 4.256272 5.067802 0.000000 3.567810 4.111248 2.622449 2.282663 4.148421 3.789449 7.265035 7.758244 3.253716 3.580267 7.984219 3.864410 4.686156 5.424564 0.964460 0.000000 3.801603 4.672480 3.495106 3.396726 1.868893 0.964256 4.758104 5.329055 3.948266 3.999498 5.366281 3.851292 2.825875 3.370495 2.729613 3.319234 0.000000 3.292810 4.186407 3.228523 3.470545 2.410789 1.568873 3.840783 4.451858 3.922674 4.142994 4.465579 3.581521 3.297540 3.900407 3.000702 3.772295 0.992806 0.000000 6.118265 6.978530 5.553622 2.895535 3.162731 5.159738 7.829589 8.672318 2.484394 1.443710 8.104506 3.017009 2.651218 3.381662 3.996505 4.281766 4.328312 4.683062 0.000000 6.967348 7.820555 6.434212 3.717641 3.898675 6.041579 8.484612 9.361947 3.147006 2.123541 8.677195 3.610005 3.223206 3.811625 4.928069 5.193240 5.218094 5.535169 0.962338 0.000000 6.119347 7.028831 5.604257 3.224145 2.318199 4.525533 7.331876 8.169300 2.963816 2.029622 7.585919 3.295348 1.685950 2.395043 4.052301 4.393422 3.756178 4.168113 0.989514 1.592703 0.000000 2.687797 3.514512 3.097405 3.835847 3.806312 3.193027 2.741366 3.425895 4.090764 4.596084 3.383686 3.401376 4.518541 5.201056 3.729067 4.649089 2.688808 1.716027 5.460772 6.222700 5.119974 0.000000 3.339348 4.029727 3.896791 4.811269 4.404247 3.642241 1.760878 2.470730 5.019379 5.492220 2.448949 4.262904 5.110464 5.686321 4.669300 5.568107 3.328757 2.342446 6.289326 7.010069 5.878692 0.981222 0.000000 1.761139 2.540598 2.328765 3.721726 4.400765 3.485710 3.218615 3.716119 4.115981 4.789328 3.976356 3.521696 5.153564 5.887960 3.421817 4.313852 3.030071 2.176685 5.812833 6.620048 5.591252 0.982564 1.595140 0.000000 3.814692 4.623456 3.942761 2.968949 4.156588 4.942310 4.764942 5.618618 2.516478 3.024734 4.992800 1.486206 4.357277 5.225833 4.034921 4.942052 4.058023 3.464157 4.083983 4.580849 4.118277 2.705353 3.340773 3.028574 0.000000 4.116967 4.797493 4.383029 3.655823 5.111031 5.802057 4.956885 5.778653 3.141795 3.738403 5.110426 2.141084 5.287956 6.141294 4.758223 5.657899 4.947584 4.280414 4.851566 5.252618 4.975169 3.232304 3.717171 3.438046 0.962695 0.000000 3.281684 4.124922 3.540956 3.197022 3.910238 4.285558 3.851976 4.686207 3.033009 3.558320 4.173985 2.092195 4.304272 5.123534 3.861931 4.817459 3.487010 2.735467 4.554100 5.164263 4.417714 1.738551 2.359132 2.164610 0.987135 1.581400 0.000000 3.074798 3.864944 2.376152 2.176627 2.886299 2.378651 5.854085 6.392561 3.041295 3.310677 6.542043 3.298289 3.607720 4.348474 0.986639 1.575901 1.778890 2.211062 3.961748 4.921713 3.773826 3.304118 4.189561 3.182049 4.033815 4.857116 3.704310 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6765,2.4468,-.4218;2.168,3.2656,-.5349;.8048,2.5606,-.8326;-1.5607,1.4855,.2092;-1.2479,-1.8878,-1.1689;.4788,-.9736,-2.6232;4.238,-1.5791,.3688;5.0794,-1.4253,-.0736;-1.845,1.1567,1.1073;-2.581,.425,.9743;4.3915,-2.2828,1.0084;-1.0241,.7629,1.5953;-1.9943,-2.3171,-.7112;-2.1736,-3.151,-1.1554;-.9445,1.7628,-1.3179;-1.5277,2.1734,-1.9671;.0803,-.7244,-1.7812;.823,-.6545,-1.1261;-3.5268,-.6025,.608;-4.18,-.95,1.2233;-3.0868,-1.3537,.1377;1.8958,-.1757,.1247;2.7495,-.6524,.2064;2.0813,.7703,-.0656;.1708,.1087,2.1893;.5602,.4499,3.001;.8974,-.0631,1.5436;-.6581,.8909,-1.6801; 0.8564692 0.4752775 0.4237419 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.50D-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 -688.659259142905 -688.659259143 1 6.864512990499e+02 -2.812515815001e+03 8.392429408217e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1251.800S Tue Aug 1 12:37:35 2023 -19.30660 -19.28673 -19.27631 -19.26910 -19.26667 -19.26336 -19.25803 -19.25639 -19.25038 -1.21391 -1.17679 -1.16509 -1.15962 -1.15713 -1.15165 -1.14701 -1.13632 -1.13378 -0.71630 -0.71493 -0.70274 -0.68832 -0.68304 -0.68190 -0.67953 -0.67753 -0.66748 -0.66658 -0.58324 -0.57458 -0.55887 -0.54705 -0.53983 -0.52500 -0.52312 -0.51058 -0.50522 -0.48422 -0.47489 -0.46812 -0.46355 -0.46295 -0.45678 -0.44878 -0.44468 -0.13134 -0.10202 -0.09065 -0.08464 -0.07615 -0.06663 -0.05074 -0.02299 -0.01885 -0.01692 -0.00541 -0.00328 0.00335 0.00761 0.00952 0.01640 0.01933 0.02721 0.03286 0.04867 0.05763 0.06001 0.06446 0.06850 0.07602 0.08157 0.08728 0.09088 0.09515 0.09692 0.10950 0.11723 0.11985 0.13209 0.13356 0.13553 0.13991 0.14219 0.15039 0.16157 0.16529 0.17112 0.17622 0.18983 0.19487 0.19958 0.22366 0.23715 0.24500 0.25828 0.26961 0.29121 0.32245 0.32760 0.35309 0.37267 0.37623 0.38925 0.39208 0.40212 0.41031 0.41989 0.42429 0.43620 0.43960 0.45681 0.45894 0.47234 0.48231 0.49624 0.49970 0.51676 0.54071 0.55682 0.77123 0.79024 0.80243 0.80611 0.82018 0.84060 0.85514 0.86235 0.86741 0.87260 0.87953 0.89080 0.89765 0.90651 0.91585 0.92267 0.93039 0.93395 0.94148 0.94540 0.95067 0.95491 0.97685 0.98267 1.01323 1.02097 1.03574 1.08260 1.09292 1.11297 1.12345 1.13465 1.14001 1.14996 1.15375 1.16542 1.17789 1.18781 1.20419 1.22385 1.22685 1.25133 1.25585 1.27296 1.29176 1.29866 1.31871 1.33710 1.34199 1.35949 1.36942 1.37768 1.39330 1.39431 1.42015 1.43261 1.44816 1.46060 1.49019 1.49385 1.50742 1.52015 1.52699 1.53543 1.56560 1.59935 1.60657 1.65611 1.67751 1.70562 1.75171 1.76316 1.77942 1.84920 1.88254 1.89348 1.90468 1.90740 1.91014 1.92676 1.94811 2.01738 2.07504 2.10286 2.11819 2.14519 2.16092 2.19523 2.21286 2.22073 2.22964 2.23412 2.24915 2.27454 2.33501 2.33548 2.35851 2.39420 2.40670 2.43132 2.44105 2.49898 2.53109 2.54932 2.58075 2.58510 2.62611 2.64085 2.65591 2.66515 2.68305 2.70961 2.93279 2.94067 2.95388 2.95611 2.96939 2.98069 2.98722 3.00200 3.00338 3.01286 3.02181 3.02649 3.03587 3.05113 3.06830 3.11202 3.12139 3.15087 3.15564 3.16067 3.16755 3.18836 3.19502 3.20776 3.22506 3.22994 3.49452 3.55736 3.55929 3.57443 3.58533 3.59110 3.60537 3.61576 3.62284 3.69212 3.70740 3.73440 3.76197 3.76765 3.77790 3.78325 3.79315 3.79775 3.82953 4.79716 4.81487 4.82816 4.83724 4.84262 4.88303 4.91545 4.94678 4.96354 5.17172 5.23796 5.24696 5.26827 5.27066 5.31284 5.33556 5.33970 5.48683 5.49805 5.51303 5.53193 5.53643 5.54629 5.57290 5.58707 5.61363 5.71341 49.72150 49.72749 49.74993 49.75341 49.76591 49.77728 49.78974 49.79360 49.83537 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 -0.666743 0.345516 0.339722 0.421436 0.367804 0.309393 -0.624495 0.307739 -0.594801 0.496952 0.305102 0.466562 -0.672267 0.320948 -0.690501 0.327205 -0.688980 0.390033 -0.681537 0.319205 0.425430 -0.878102 0.537476 0.402964 -0.664726 0.308672 0.404719 0.365272 1.00000 2.8306 -0.7331 -1.6768 3.3707 -7.4869 -32.6091 -36.5267 -1.7070 1.6144 -2.1596 18.0540 -7.0682 -10.9858 -1.7070 1.6144 -2.1596 115.9052 2.4888 -2.3010 17.7919 -74.0930 28.1369 -1.5487 -1.1807 -29.4420 -4.7172 -687.2322 -536.6898 -366.1600 -175.8013 -80.3471 83.1189 -29.2308 29.3889 25.7567 -186.2669 -321.2168 -172.5700 -89.8175 65.9098 -16.1466 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-189 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF120 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6592591 RMSD=1.618e-09 Dipole=-0.9883734,-0.7784212,-0.4192915 Quadrupole=9.9221656,-8.8760828,-1.0460828,0.548863,7.3076819,0.098063 PG=C01 [X(H19O9)] 0 -2.4822027769 0.3981886247 1.6341566017 0 -3.2424750294 0.563368468 2.1994535499 0 -1.7479830753 0.1043166899 2.1964308655 0 0.9258113284 0.8112604591 1.7633371241 0 1.7265235995 -1.7108722861 -0.7613122559 0 -0.331294739 -2.8254921044 -0.086563049 0 -3.3513440881 -0.4640500265 -3.0451102739 0 -4.2266753248 -0.8653196466 -3.0621393305 0 1.3851751123 1.543017115 1.2641732459 0 2.320249434 1.1935927041 0.9506821076 0 -3.1867696849 -0.1324397676 -3.9343026552 0 0.8052499858 1.8099723091 0.4521099019 0 2.6135338627 -1.4004387142 -1.0213869869 0 3.0411159663 -2.1063405668 -1.5149984169 0 0.1224007137 -0.5421774083 2.3212901533 0 0.4614405729 -0.9658465636 3.1186226908 0 0.0220597212 -1.9303014474 -0.0268643042 0 -0.6371318267 -1.3355599166 -0.4711762678 0 3.5364050085 0.531310839 0.5424567422 0 4.3210821269 1.0130187473 0.2625761817 0 3.3564598249 -0.2023615437 -0.0966702594 0 -1.6985470414 -0.0559863691 -0.8964281647 0 -2.3140985922 -0.198861134 -1.6470806034 0 -2.2265979505 0.0999109527 -0.0826155736 0 -0.0198542467 2.0610477559 -0.7582504462 0 -0.4344540262 2.9188842671 -0.8961074332 0 -0.6890581168 1.3587598432 -0.9409914762 0 0.1377501551 -1.2107746685 1.5958949024 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:-2.4822,.3982,1.6342;-3.2425,.5634,2.1995;-1.748,.1043,2.1964;.9258,.8113,1.7633;1.7265,-1.7109,-.7613;-.3313,-2.8255,-.0866;-3.3513,-.4641,-3.0451;-4.2267,-.8653,-3.0621;1.3852,1.543,1.2642;2.3202,1.1936,.9507;-3.1868,-.1324,-3.9343;.8053,1.81,.4521;2.6135,-1.4004,-1.0214;3.0411,-2.1063,-1.515;.1224,-.5422,2.3213;.4614,-.9658,3.1186;.0221,-1.9303,-.0269;-.6371,-1.3356,-.4712;3.5364,.5313,.5425;4.3211,1.013,.2626;3.3565,-.2024,-.0967;-1.6985,-.056,-.8964;-2.3141,-.1989,-1.6471;-2.2266,.0999,-.0826;-.0199,2.061,-.7582;-.4345,2.9189,-.8961;-.6891,1.3588,-.941;.1378,-1.2108,1.5959; 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/ CONF120 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 45 598.1859653391 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) -0.0236493531 0.000000 0.961696 0.000000 0.970356 1.563408 0.000000 3.435386 4.198364 2.799378 0.000000 5.282025 6.215244 4.910738 3.657342 0.000000 4.240212 5.018488 3.975279 4.269475 2.435627 0.000000 4.836776 5.345362 5.510677 6.560613 5.705702 4.842531 0.000000 5.166704 5.540231 5.893782 7.255637 6.438116 5.279235 0.963074 0.000000 4.050201 4.821785 3.571504 0.997821 3.847974 4.884120 6.710653 7.483978 0.000000 4.915623 5.735897 4.391916 1.658627 3.423354 4.925404 7.133100 7.950099 1.046297 0.000000 5.637883 6.173347 6.301750 7.089922 6.058033 5.496487 0.963179 1.542461 7.122779 7.479886 0.000000 3.767985 4.581627 3.531418 1.652658 3.836337 4.803065 5.888888 6.695327 1.032969 1.709889 6.240978 0.000000 6.021088 6.965859 5.625075 3.936332 0.975087 3.402453 6.368049 7.158176 3.923848 3.271708 6.613352 3.968353 0.000000 6.833513 7.772259 6.449588 4.871796 1.566075 3.732393 6.775095 7.533563 4.876858 4.181960 6.966769 4.919971 0.961653 0.000000 2.853139 3.543933 1.982897 1.669902 3.666265 3.349197 6.393063 6.928217 2.657091 3.118013 7.088789 3.081027 4.256272 5.067802 0.000000 3.567810 4.111248 2.622449 2.282663 4.148421 3.789449 7.265035 7.758244 3.253716 3.580267 7.984219 3.864410 4.686156 5.424564 0.964460 0.000000 3.801603 4.672480 3.495106 3.396726 1.868893 0.964256 4.758104 5.329055 3.948266 3.999498 5.366281 3.851292 2.825875 3.370495 2.729613 3.319234 0.000000 3.292810 4.186407 3.228523 3.470545 2.410789 1.568873 3.840783 4.451858 3.922674 4.142994 4.465579 3.581521 3.297540 3.900407 3.000702 3.772295 0.992806 0.000000 6.118265 6.978530 5.553622 2.895535 3.162731 5.159738 7.829589 8.672318 2.484394 1.443710 8.104506 3.017009 2.651218 3.381662 3.996505 4.281766 4.328312 4.683062 0.000000 6.967348 7.820555 6.434212 3.717641 3.898675 6.041579 8.484612 9.361947 3.147006 2.123541 8.677195 3.610005 3.223206 3.811625 4.928069 5.193240 5.218094 5.535169 0.962338 0.000000 6.119347 7.028831 5.604257 3.224145 2.318199 4.525533 7.331876 8.169300 2.963816 2.029622 7.585919 3.295348 1.685950 2.395043 4.052301 4.393422 3.756178 4.168113 0.989514 1.592703 0.000000 2.687797 3.514512 3.097405 3.835847 3.806312 3.193027 2.741366 3.425895 4.090764 4.596084 3.383686 3.401376 4.518541 5.201056 3.729067 4.649089 2.688808 1.716027 5.460772 6.222700 5.119974 0.000000 3.339348 4.029727 3.896791 4.811269 4.404247 3.642241 1.760878 2.470730 5.019379 5.492220 2.448949 4.262904 5.110464 5.686321 4.669300 5.568107 3.328757 2.342446 6.289326 7.010069 5.878692 0.981222 0.000000 1.761139 2.540598 2.328765 3.721726 4.400765 3.485710 3.218615 3.716119 4.115981 4.789328 3.976356 3.521696 5.153564 5.887960 3.421817 4.313852 3.030071 2.176685 5.812833 6.620048 5.591252 0.982564 1.595140 0.000000 3.814692 4.623456 3.942761 2.968949 4.156588 4.942310 4.764942 5.618618 2.516478 3.024734 4.992800 1.486206 4.357277 5.225833 4.034921 4.942052 4.058023 3.464157 4.083983 4.580849 4.118277 2.705353 3.340773 3.028574 0.000000 4.116967 4.797493 4.383029 3.655823 5.111031 5.802057 4.956885 5.778653 3.141795 3.738403 5.110426 2.141084 5.287956 6.141294 4.758223 5.657899 4.947584 4.280414 4.851566 5.252618 4.975169 3.232304 3.717171 3.438046 0.962695 0.000000 3.281684 4.124922 3.540956 3.197022 3.910238 4.285558 3.851976 4.686207 3.033009 3.558320 4.173985 2.092195 4.304272 5.123534 3.861931 4.817459 3.487010 2.735467 4.554100 5.164263 4.417714 1.738551 2.359132 2.164610 0.987135 1.581400 0.000000 3.074798 3.864944 2.376152 2.176627 2.886299 2.378651 5.854085 6.392561 3.041295 3.310677 6.542043 3.298289 3.607720 4.348474 0.986639 1.575901 1.778890 2.211062 3.961748 4.921713 3.773826 3.304118 4.189561 3.182049 4.033815 4.857116 3.704310 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6765,2.4468,-.4218;2.168,3.2656,-.5349;.8048,2.5606,-.8326;-1.5607,1.4855,.2092;-1.2479,-1.8878,-1.1689;.4788,-.9736,-2.6232;4.238,-1.5791,.3688;5.0794,-1.4253,-.0736;-1.845,1.1567,1.1073;-2.581,.425,.9743;4.3915,-2.2828,1.0084;-1.0241,.7629,1.5953;-1.9943,-2.3171,-.7112;-2.1736,-3.151,-1.1554;-.9445,1.7628,-1.3179;-1.5277,2.1734,-1.9671;.0803,-.7244,-1.7812;.823,-.6545,-1.1261;-3.5268,-.6025,.608;-4.18,-.95,1.2233;-3.0868,-1.3537,.1377;1.8958,-.1757,.1247;2.7495,-.6524,.2064;2.0813,.7703,-.0656;.1708,.1087,2.1893;.5602,.4499,3.001;.8974,-.0631,1.5436;-.6581,.8909,-1.6801; 0.8564692 0.4752775 0.4237419 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.50D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 569 569 569 569 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.667237874828 -688.685906370458 -0.018668495629 -688.685988446650 -0.000082076192 -688.686030826546 -0.000042379896 -688.686042878332 -0.000012051786 -688.686042981757 -0.000000103424 -688.686043039406 -0.000000057650 -688.686043040012 -0.000000000605 -688.686043040151 -0.000000000139 -688.686043040 9 6.863833406174e+02 -2.812520236312e+03 8.392885366688e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1139.500S Tue Aug 1 12:39:58 2023 -19.30707 -19.28592 -19.27543 -19.26837 -19.26746 -19.26422 -19.25802 -19.25611 -19.25063 -1.21346 -1.17529 -1.16397 -1.15860 -1.15603 -1.15109 -1.14596 -1.13550 -1.13292 -0.71585 -0.71432 -0.70127 -0.68742 -0.68267 -0.68067 -0.67838 -0.67615 -0.66639 -0.66573 -0.58356 -0.57452 -0.55883 -0.54721 -0.54013 -0.52498 -0.52411 -0.51104 -0.50592 -0.48407 -0.47458 -0.46896 -0.46507 -0.46388 -0.45730 -0.44939 -0.44590 -0.13219 -0.10250 -0.09194 -0.08617 -0.07684 -0.06780 -0.05200 -0.02385 -0.02021 -0.01789 -0.00626 -0.00383 0.00262 0.00683 0.00817 0.01525 0.01813 0.02559 0.03150 0.04676 0.05471 0.05766 0.06262 0.06616 0.07336 0.07941 0.08382 0.08764 0.09091 0.09378 0.10567 0.11288 0.11752 0.12793 0.12992 0.13186 0.13764 0.13995 0.14572 0.15679 0.15998 0.16573 0.17319 0.18263 0.18879 0.19159 0.21340 0.22974 0.23760 0.25009 0.26055 0.27924 0.30525 0.31401 0.32937 0.34487 0.35563 0.36251 0.36730 0.36965 0.37871 0.38468 0.39322 0.39456 0.40236 0.41123 0.41245 0.43062 0.44333 0.44722 0.44983 0.45476 0.46426 0.47064 0.47601 0.48298 0.50524 0.51144 0.52185 0.53549 0.54118 0.54835 0.56908 0.57856 0.59275 0.60424 0.61218 0.62570 0.62686 0.63877 0.64931 0.66408 0.66663 0.67435 0.69218 0.69347 0.70193 0.70550 0.73233 0.73651 0.73890 0.74701 0.75441 0.76220 0.77174 0.77647 0.78337 0.79127 0.79698 0.79963 0.80987 0.82030 0.82432 0.84122 0.84402 0.85001 0.85868 0.86945 0.87639 0.88467 0.89219 0.89646 0.90222 0.91536 0.92784 0.93598 0.94244 0.94932 0.96011 0.97038 0.97506 0.98689 0.98944 0.99750 1.01059 1.01449 1.02148 1.02778 1.03567 1.03826 1.04124 1.05631 1.06162 1.07310 1.07349 1.09218 1.09992 1.11796 1.12824 1.13108 1.14046 1.14626 1.15695 1.16428 1.17096 1.17390 1.18203 1.19552 1.21320 1.22804 1.23624 1.24575 1.25518 1.26534 1.27542 1.28426 1.30123 1.30627 1.33392 1.34978 1.35987 1.36783 1.37658 1.38895 1.40442 1.41019 1.42062 1.44236 1.44637 1.45538 1.47440 1.47974 1.49521 1.51237 1.52343 1.53731 1.55487 1.58212 1.59879 1.60910 1.61523 1.63572 1.64645 1.65348 1.68394 1.70754 1.73926 1.79723 1.80321 1.85969 1.87222 1.92402 1.98926 2.04544 2.07980 2.08336 2.09149 2.11188 2.11761 2.12575 2.15868 2.21777 2.54955 2.57623 2.58269 2.59850 2.60280 2.61491 2.63540 2.64174 2.66308 2.68654 2.69020 2.72209 2.73615 2.77934 2.78984 2.82110 2.83288 2.87643 2.92083 2.92631 2.94262 2.96664 2.99204 3.01382 3.03426 3.04707 3.05613 3.09117 3.09893 3.10600 3.11512 3.12513 3.14115 3.15053 3.15950 3.16211 3.17640 3.19636 3.20632 3.20653 3.21295 3.22005 3.23839 3.24116 3.25708 3.28398 3.29518 3.29747 3.30418 3.30785 3.32889 3.33349 3.35816 3.36606 3.37639 3.38072 3.39432 3.40353 3.41240 3.41979 3.44092 3.44661 3.46806 3.47760 3.56512 3.62679 3.65527 3.67271 3.70422 3.72068 3.74403 3.77418 3.80129 3.84092 3.84782 3.85945 3.86122 3.86674 3.87759 3.90054 3.91686 3.93478 3.95536 3.95850 3.97886 3.98278 3.99455 4.01264 4.02205 4.04662 4.10027 4.10189 4.12159 4.17058 4.19609 4.20909 4.23096 4.25590 4.28585 4.29456 4.31754 4.36151 4.44627 4.46665 4.48781 4.50946 4.51333 4.52281 4.53835 4.55179 4.61375 4.66118 4.68141 4.68885 4.71236 4.72156 4.72975 4.73973 4.76097 4.77943 4.78580 4.85562 4.90082 4.91177 4.93503 4.96539 4.97412 4.99108 5.01380 5.02831 5.04068 5.04324 5.06527 5.07109 5.08334 5.08992 5.10130 5.10770 5.11652 5.12814 5.12961 5.14238 5.14812 5.15808 5.16809 5.18969 5.20753 5.21589 5.21846 5.22741 5.25336 5.26237 5.28181 5.29268 5.31534 5.31836 5.32659 5.33163 5.33449 5.35217 5.35375 5.37262 5.38496 5.39583 5.40443 5.41767 5.42721 5.43102 5.43520 5.44992 5.45160 5.46117 5.46817 5.47230 5.48323 5.49613 5.53007 5.53970 5.56085 5.59439 5.62037 5.62196 5.64613 5.66190 5.66721 5.67779 5.69602 5.71197 5.72899 5.73623 5.76233 5.78531 6.54080 6.65073 6.78747 6.82344 6.82887 6.83577 6.84462 6.84968 6.87320 6.87824 6.88822 6.89281 6.89966 6.90533 6.91137 6.94981 6.95736 6.97094 7.03542 14.19671 14.20571 14.20995 14.22565 14.22813 14.23486 14.23891 14.24575 14.24939 14.25707 14.26306 14.27580 14.27866 14.28278 14.29134 14.29329 14.30845 14.31543 14.32171 14.32235 14.33308 14.35975 14.36666 14.38280 14.39262 14.39644 14.41383 14.53130 14.53631 14.54124 14.54906 14.55613 14.56944 14.57766 14.58533 14.68265 14.77188 14.88998 14.89783 14.90274 14.90458 14.91594 14.96223 14.96482 14.96695 49.83334 49.84591 49.86744 49.87272 49.89449 49.90525 49.91707 49.93182 49.95564 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 -0.584483 0.271033 0.320616 0.464529 0.379137 0.270271 -0.504611 0.251787 -0.736242 0.578249 0.248254 0.564128 -0.617715 0.252176 -0.673239 0.285398 -0.729675 0.468334 -0.663197 0.254835 0.440432 -0.877508 0.494823 0.411337 -0.672744 0.254632 0.441327 0.408116 1.00000 2.5748 -0.6817 -1.4910 3.0524 -7.7962 -32.7322 -36.5791 -1.7699 1.3808 -2.0724 17.9063 -7.0297 -10.8766 -1.7699 1.3808 -2.0724 109.4248 2.6005 -1.3819 16.5576 -71.0965 27.5287 -1.9471 -1.1347 -28.1689 -4.4387 -705.3570 -540.4520 -365.7409 -168.3561 -82.9000 81.8970 -28.6056 27.9137 25.7199 -190.7972 -321.7649 -173.0768 -86.9475 64.7081 -16.7088 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-189 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF120 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.686043 RMSD=6.530e-09 Dipole=-0.8957867,-0.6976644,-0.3912214 Quadrupole=9.824127,-8.7393562,-1.0847708,0.6923759,7.2513353,0.185392 PG=C01 [X(H19O9)] 0 -2.4822027769 0.3981886247 1.6341566017 0 -3.2424750294 0.563368468 2.1994535499 0 -1.7479830753 0.1043166899 2.1964308655 0 0.9258113284 0.8112604591 1.7633371241 0 1.7265235995 -1.7108722861 -0.7613122559 0 -0.331294739 -2.8254921044 -0.086563049 0 -3.3513440881 -0.4640500265 -3.0451102739 0 -4.2266753248 -0.8653196466 -3.0621393305 0 1.3851751123 1.543017115 1.2641732459 0 2.320249434 1.1935927041 0.9506821076 0 -3.1867696849 -0.1324397676 -3.9343026552 0 0.8052499858 1.8099723091 0.4521099019 0 2.6135338627 -1.4004387142 -1.0213869869 0 3.0411159663 -2.1063405668 -1.5149984169 0 0.1224007137 -0.5421774083 2.3212901533 0 0.4614405729 -0.9658465636 3.1186226908 0 0.0220597212 -1.9303014474 -0.0268643042 0 -0.6371318267 -1.3355599166 -0.4711762678 0 3.5364050085 0.531310839 0.5424567422 0 4.3210821269 1.0130187473 0.2625761817 0 3.3564598249 -0.2023615437 -0.0966702594 0 -1.6985470414 -0.0559863691 -0.8964281647 0 -2.3140985922 -0.198861134 -1.6470806034 0 -2.2265979505 0.0999109527 -0.0826155736 0 -0.0198542467 2.0610477559 -0.7582504462 0 -0.4344540262 2.9188842671 -0.8961074332 0 -0.6890581168 1.3587598432 -0.9409914762 0 0.1377501551 -1.2107746685 1.5958949024