Gaussian 16 GINC-CIBELES2-182 LAMSABHI Optimization basicity/ CONF118 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9309,1.2,.434;-2.2152,.4217,-.0822;-2.6963,1.7712,.534;3.052,1.784,.727;-1.9783,-1.7558,.1948;-1.2374,-.0461,1.8974;-4.0769,-2.738,-1.8326;-4.8593,-2.3757,-2.2531;2.1082,1.5195,.9269;1.9938,.4732,1.0222;-3.9973,-3.6428,-2.1421;1.4513,1.7961,.1649;-2.1002,-1.3328,-.6633;-2.8176,-1.8228,-1.1222;4.5657,2.198,.3882;5.2792,1.8276,.9142;-.8968,-.9262,2.1159;-1.0939,-1.0804,3.0426;1.6396,-.9008,1.008;.8266,-1.0221,1.539;1.3742,-1.1074,.0922;.449,-.8912,-1.5438;-.4808,-1.1431,-1.3667;.7261,-1.3625,-2.3326;.4264,1.9214,-.8648;.4785,1.1142,-1.4023;-.4488,1.8709,-.4335;4.7725,3.1281,.2652; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228787/Gau-12786.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228787/" 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/ CONF118 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 2 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 19 19 21 22 22 25 25 2 3 27 13 9 15 13 17 8 11 14 10 12 19 25 14 23 16 28 18 20 20 21 22 23 24 26 27 0.9762 0.9602 1.8438 1.8518 1.0004 1.6055 0.9645 0.9686 0.9593 0.9596 1.7112 1.0568 1.0434 1.419 1.4582 0.9825 1.7757 0.9607 0.9607 0.9599 1.8199 0.9786 0.9756 1.8919 0.9794 0.9598 0.9713 0.977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 3 1 8 8 11 4 4 10 2 2 2 5 5 14 4 4 16 6 6 18 10 10 20 17 19 21 21 23 13 12 12 26 1 1 1 1 2 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 20 21 22 22 22 23 25 25 25 27 3 27 27 13 11 14 14 10 12 12 5 14 23 14 23 23 16 28 28 18 20 20 20 21 21 19 22 23 24 24 22 26 27 27 25 107.292 105.9825 118.2456 154.5846 106.4033 125.4616 125.2544 112.4491 112.2055 105.0814 98.2895 125.0129 94.5727 106.8042 106.4998 122.2868 119.0309 118.6637 106.47 106.955 108.0184 119.4656 108.7845 106.3981 104.8999 162.2096 157.0117 106.1687 120.8888 107.2452 164.7606 106.3549 108.268 104.4413 161.1989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 A38 A39 A40 A41 A42 A43 9 9 9 7 9 9 9 7 4 10 12 14 4 10 12 14 15 19 25 13 15 19 25 13 24 1 6 24 24 1 6 24 -1 -1 -1 -1 -2 -2 -2 -2 179.2587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.0435 171.1428 181.9149 179.9195 175.4983 186.8635 183.9067 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 3 27 2 3 1 1 1 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 10 10 2 5 14 6 6 18 10 21 10 20 19 19 21 24 12 26 1 1 1 1 2 2 2 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 17 17 17 19 19 19 19 21 21 22 22 25 25 2 2 27 27 13 13 13 13 13 13 13 13 13 15 15 15 15 19 19 19 19 25 25 25 25 23 23 23 18 20 20 20 20 21 21 22 22 23 23 27 27 13 13 25 25 5 14 23 2 5 23 2 5 23 16 28 16 28 20 21 20 21 26 27 26 27 22 22 22 20 19 19 17 17 22 22 23 24 13 13 1 1 -157.0344 75.7549 -51.708 -172.0295 47.3311 164.6395 -60.1013 19.1432 130.8711 -107.5378 178.9063 -69.3657 52.2254 -48.5705 178.8462 -166.462 60.9547 157.998 -91.5306 -81.2802 29.1911 87.0892 -163.3569 -33.5915 75.9624 38.5658 -61.486 175.5696 -122.9337 -35.179 -157.5903 64.5258 -48.9941 -50.206 64.9854 -72.3979 165.3848 45.3499 175.8671 -71.8626 41.1676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 585.9403581044 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= 2.67D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 29 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00147 0.00206 0.00247 0.00384 0.00467 0.00564 0.00628 0.00679 0.00881 0.00943 0.01102 0.01358 0.01668 0.01809 0.02225 0.02550 0.02998 0.03037 0.03389 0.03504 0.03653 0.04034 0.04203 0.04825 0.05072 0.05354 0.05409 0.05839 0.05969 0.06379 0.06798 0.07033 0.07258 0.08289 0.08614 0.09258 0.09431 0.11118 0.11180 0.12369 0.12726 0.13176 0.13666 0.14251 0.14413 0.14619 0.15278 0.15693 0.15875 0.16157 0.16739 0.17341 0.19003 0.19596 0.22189 0.23321 0.37080 0.41556 0.46542 0.48281 0.50936 0.50997 0.51749 0.52651 0.53128 0.53491 0.54448 0.54806 0.55324 0.55375 0.55431 0.55538 0.55595 0.56134 0.57076 0.68279 1.79621 -4.60091373e-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 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 1.85237 1.82127 3.53873 3.51215 1.88385 3.09884 1.83560 1.84340 1.82003 1.82005 3.30927 1.97328 1.97375 2.77652 2.77405 1.85522 3.36378 1.82123 1.82132 1.82128 3.50991 1.84809 1.84594 3.59869 1.86011 1.82068 1.84626 1.84747 1.87616 1.85772 2.06251 2.59005 1.85785 2.21046 2.21416 1.97434 1.97336 1.80492 1.67179 2.18583 1.69122 1.87941 1.88159 2.09646 2.16077 2.15093 1.86430 1.87110 1.92976 2.08172 1.92481 1.88564 1.83166 2.82385 2.72571 1.81802 2.15220 1.87399 2.81145 1.88445 1.94549 1.82318 2.78729 3.12258 2.93570 2.97089 3.13813 3.13405 3.04541 3.28883 3.14296 -2.74360 1.31379 -0.84140 -2.95160 0.73054 2.76293 -1.16798 -0.03466 1.90051 -2.22344 3.05969 -1.28833 0.87091 -0.72428 2.95301 -2.76003 0.91726 2.80293 -1.53733 -1.38051 0.56242 1.52753 -2.81386 -0.57140 1.37039 0.80902 -0.90783 -3.06717 -2.20831 -0.64499 -2.82539 1.18002 -0.84678 -0.94449 1.10914 -1.28738 2.86129 0.75962 3.06792 -1.38810 0.64253 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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 -0.00017 0.00008 0.00003 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00011 -0.00001 -0.00002 0.00005 0.00008 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00018 -0.00001 0.00000 0.00015 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00010 0.00004 0.00004 -0.00004 0.00004 -0.00003 0.00000 -0.00000 -0.00002 -0.00004 -0.00007 0.00005 -0.00006 0.00010 0.00003 0.00001 0.00004 -0.00002 -0.00006 -0.00002 -0.00002 0.00006 0.00005 -0.00004 -0.00018 -0.00001 -0.00007 -0.00003 0.00020 0.00003 0.00002 -0.00006 0.00007 0.00003 -0.00003 -0.00000 -0.00014 0.00003 0.00003 -0.00003 -0.00016 -0.00007 0.00005 -0.00017 -0.00010 0.00003 0.00008 0.00011 -0.00107 -0.00097 -0.00089 -0.00012 -0.00002 0.00005 0.00015 -0.00004 0.00015 -0.00004 -0.00004 0.00004 -0.00004 0.00004 0.00003 -0.00001 0.00006 0.00001 -0.00046 -0.00041 -0.00051 0.00012 -0.00033 -0.00023 0.00020 0.00010 -0.00016 -0.00013 0.00018 0.00029 0.00044 0.00033 0.00015 0.00016 -0.00001 0.00000 -0.00006 0.00002 0.00001 -0.00013 -0.00000 -0.00002 -0.00000 -0.00000 0.00002 -0.00001 -0.00003 0.00006 0.00009 0.00000 -0.00006 -0.00000 -0.00000 0.00000 0.00021 -0.00001 -0.00000 0.00014 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00005 0.00008 0.00005 -0.00007 -0.00002 0.00006 0.00011 0.00007 0.00007 -0.00003 -0.00009 -0.00001 0.00003 0.00004 0.00018 0.00012 0.00001 -0.00002 -0.00007 -0.00008 -0.00006 0.00006 0.00000 -0.00001 -0.00017 -0.00002 0.00008 -0.00000 0.00015 0.00001 -0.00002 0.00002 0.00008 0.00009 0.00002 -0.00005 0.00022 0.00002 -0.00001 0.00005 0.00015 -0.00009 -0.00005 -0.00013 -0.00013 0.00015 0.00019 0.00012 0.00039 0.00032 0.00037 -0.00086 -0.00092 -0.00088 0.00044 -0.00024 0.00020 -0.00049 -0.00025 -0.00024 -0.00004 -0.00003 0.00013 0.00014 -0.00003 -0.00001 -0.00020 -0.00025 -0.00030 0.00019 -0.00021 -0.00004 0.00010 0.00005 -0.00000 -0.00004 0.00005 0.00002 0.00025 0.00033 0.00017 0.00019 -0.00001 0.00000 -0.00023 0.00010 0.00004 -0.00031 -0.00001 -0.00002 -0.00000 -0.00000 0.00013 -0.00003 -0.00005 0.00011 0.00017 -0.00001 -0.00009 -0.00000 -0.00000 0.00001 0.00040 -0.00002 -0.00000 0.00029 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00015 0.00011 0.00009 -0.00012 0.00001 0.00003 0.00011 0.00007 0.00006 -0.00006 -0.00016 0.00004 -0.00003 0.00014 0.00020 0.00013 0.00005 -0.00003 -0.00014 -0.00011 -0.00008 0.00013 0.00005 -0.00005 -0.00035 -0.00003 0.00001 -0.00004 0.00035 0.00003 -0.00000 -0.00003 0.00016 0.00011 -0.00001 -0.00005 0.00008 0.00005 0.00002 0.00002 -0.00001 -0.00017 -0.00000 -0.00029 -0.00022 0.00018 0.00026 0.00023 -0.00068 -0.00064 -0.00052 -0.00098 -0.00094 -0.00082 0.00059 -0.00029 0.00035 -0.00052 -0.00029 -0.00021 -0.00008 0.00001 0.00016 0.00013 0.00003 -0.00000 -0.00066 -0.00066 -0.00080 0.00030 -0.00054 -0.00027 0.00029 0.00016 -0.00016 -0.00017 0.00023 0.00031 0.00069 0.00066 0.00032 0.00034 1.85236 1.82128 3.53850 3.51226 1.88390 3.09853 1.83559 1.84338 1.82003 1.82005 3.30940 1.97326 1.97370 2.77663 2.77422 1.85522 3.36368 1.82122 1.82132 1.82129 3.51031 1.84807 1.84594 3.59897 1.86012 1.82069 1.84626 1.84748 1.87618 1.85773 2.06236 2.59017 1.85794 2.21034 2.21418 1.97437 1.97347 1.80499 1.67185 2.18576 1.69105 1.87945 1.88156 2.09660 2.16097 2.15106 1.86436 1.87107 1.92962 2.08162 1.92473 1.88577 1.83171 2.82380 2.72536 1.81799 2.15221 1.87395 2.81180 1.88448 1.94548 1.82314 2.78745 3.12269 2.93569 2.97084 3.13821 3.13410 3.04543 3.28884 3.14295 -2.74377 1.31379 -0.84169 -2.95182 0.73072 2.76319 -1.16775 -0.03534 1.89986 -2.22396 3.05871 -1.28927 0.87008 -0.72369 2.95273 -2.75968 0.91674 2.80264 -1.53753 -1.38059 0.56243 1.52770 -2.81373 -0.57137 1.37039 0.80836 -0.90850 -3.06797 -2.20800 -0.64553 -2.82567 1.18031 -0.84662 -0.94466 1.10897 -1.28715 2.86159 0.76031 3.06858 -1.38778 0.64287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.001256 0.000412 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.299273e-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 2 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 19 19 21 22 22 25 25 2 3 27 13 9 15 13 17 8 11 14 10 12 19 25 14 23 16 28 18 20 20 21 22 23 24 26 27 0.9802 0.9638 1.8726 1.8586 0.9969 1.6398 0.9714 0.9755 0.9631 0.9631 1.7512 1.0442 1.0445 1.4693 1.468 0.9817 1.78 0.9638 0.9638 0.9638 1.8574 0.978 0.9768 1.9043 0.9843 0.9635 0.977 0.9776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 3 1 8 8 11 4 4 10 2 2 2 5 5 14 4 4 16 6 6 18 10 10 20 17 19 21 21 23 13 12 12 26 1 1 1 1 2 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 20 21 22 22 22 23 25 25 25 27 3 27 27 13 11 14 14 10 12 12 5 14 23 14 23 23 16 28 28 18 20 20 20 21 21 19 22 23 24 24 22 26 27 27 25 107.4963 106.4395 118.173 148.3992 106.447 126.6498 126.8623 113.1215 113.0651 103.4143 95.7867 125.2388 96.8996 107.6821 107.8072 120.1182 123.8029 123.2393 106.8166 107.2063 110.5669 119.274 110.2832 108.0394 104.9465 161.7947 156.1716 104.1648 123.3122 107.3715 161.0843 107.971 111.4682 104.4604 159.7 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 A37 A38 A39 A40 A41 A42 9 9 9 7 9 9 9 4 10 12 14 4 10 12 15 19 25 13 15 19 25 24 1 6 24 24 1 6 -1 -1 -1 -1 -2 -2 -2 178.9106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.2034 170.2194 179.8018 179.5679 174.4891 188.4359 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 3 27 2 3 1 1 1 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 10 10 2 5 14 6 6 18 10 21 10 20 19 19 21 24 12 1 1 1 1 2 2 2 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 17 17 17 19 19 19 19 21 21 22 22 25 2 2 27 27 13 13 13 13 13 13 13 13 13 15 15 15 15 19 19 19 19 25 25 25 25 23 23 23 18 20 20 20 20 21 21 22 22 23 23 27 13 13 25 25 5 14 23 2 5 23 2 5 23 16 28 16 28 20 21 20 21 26 27 26 27 22 22 22 20 19 19 17 17 22 22 23 24 13 13 1 -157.197 75.2749 -48.2087 -169.114 41.8569 158.3044 -66.9202 -1.9856 108.891 -127.3939 175.3075 -73.8159 49.8992 -41.4982 169.1951 -158.1379 52.5554 160.5961 -88.0823 -79.0972 32.2244 87.5211 -161.2223 -32.739 78.5176 46.3535 -52.0151 -175.7357 -126.5267 -36.9552 -161.8832 67.6102 -48.5168 -54.1154 63.5488 -73.7615 163.9397 43.5229 175.7791 -79.5324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0239212823 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:-1.9309,1.2,.434;-2.2152,.4217,-.0822;-2.6963,1.7712,.534;3.052,1.784,.727;-1.9783,-1.7558,.1948;-1.2374,-.0461,1.8974;-4.0769,-2.738,-1.8326;-4.8593,-2.3757,-2.2531;2.1081,1.5195,.9269;1.9938,.4732,1.0222;-3.9973,-3.6428,-2.1421;1.4513,1.7961,.1649;-2.1002,-1.3328,-.6633;-2.8176,-1.8228,-1.1222;4.5657,2.198,.3882;5.2792,1.8276,.9142;-.8968,-.9261,2.1158;-1.0939,-1.0804,3.0426;1.6396,-.9008,1.008;.8266,-1.0221,1.539;1.3742,-1.1074,.0922;.449,-.8912,-1.5438;-.4808,-1.1431,-1.3667;.7261,-1.3625,-2.3326;.4264,1.9214,-.8648;.4785,1.1142,-1.4023;-.4488,1.8709,-.4335;4.7725,3.1281,.2652; 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1.2956345 0.3361679 0.3316597 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 314 314 314 314 314 MxSgAt= 28 MxSgA2= 28. 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= 2.80D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 314 314 314 314 314 MxSgAt= 28 MxSgA2= 28. 1 7.94759503e-01 -9.69930395e-02 9.24829903e-03 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 0.004360419 -0.000942625 0.001691713 -0.001907679 -0.002565606 -0.002057516 -0.002723639 0.002175542 0.000624387 -0.001455540 -0.000183909 0.000588889 0.000375631 -0.001663751 0.004082150 -0.002452819 0.004352329 -0.000895122 0.002206970 0.001592478 0.001544655 -0.003576157 0.001655953 -0.001427761 0.001306045 0.001004433 0.000256070 0.000423989 0.001500919 -0.000060621 0.000354025 -0.003791162 -0.001028469 0.001051743 -0.000100993 0.001127204 0.001967851 0.003229478 -0.000052287 -0.000768187 -0.000709055 -0.000472944 -0.002217524 -0.001094716 -0.000427105 0.003290896 -0.001606884 0.001423939 0.001950427 -0.002161552 -0.004429479 -0.001043498 -0.001023805 0.003526383 0.000450000 -0.000607451 0.000610943 -0.001069933 -0.001185256 0.000778690 -0.000644355 -0.000968838 -0.001957685 0.002683747 0.003803784 0.002951649 -0.003119467 -0.001271172 -0.000699143 0.000954683 -0.001743620 -0.003081757 0.000591372 0.001065844 0.000001215 -0.000197481 -0.002542636 -0.001836301 -0.002062052 0.000224198 0.000346437 0.001270532 0.003558072 -0.001128133 0.004429479 0.001965259 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.657338592777 -688.657338952650 -0.000000359873 -688.657338952226 0.000000000424 -688.657338957436 -0.000000005209 -688.657338957590 -0.000000000154 -688.657338957588 0.000000000001 -688.657338958 6 6.864471719823e+02 -2.789079169280e+03 8.276094697062e+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) PT11085S Tue Aug 1 12:16:17 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 -0.684965 0.354454 0.323778 0.502929 0.324708 0.323484 -0.619007 0.308260 -0.673083 0.458122 0.306831 0.445721 -0.827746 0.555185 -0.597367 0.308317 -0.649885 0.323972 -0.612392 0.386630 0.335853 -0.734851 0.394909 0.329213 -0.547555 0.306843 0.348326 0.309315 1.00000 -19.29690 -19.27991 -19.27188 -19.27106 -19.26867 -19.26469 -19.26089 -19.25432 -19.25425 -1.20433 -1.16917 -1.16704 -1.15926 -1.15661 -1.15475 -1.14404 -1.14289 -1.13519 -0.71954 -0.69937 -0.69292 -0.68739 -0.68034 -0.67825 -0.67354 -0.66988 -0.66675 -0.66159 -0.57950 -0.56556 -0.55684 -0.55334 -0.53671 -0.52773 -0.52348 -0.51444 -0.50274 -0.47517 -0.47227 -0.46468 -0.46327 -0.46020 -0.45717 -0.45478 -0.45057 -0.12645 -0.10510 -0.09531 -0.08443 -0.07606 -0.04885 -0.03215 -0.02799 -0.01850 -0.01532 -0.01164 -0.00396 -0.00138 0.00965 0.01852 0.02262 0.02806 0.03299 0.04145 0.04640 0.05224 0.06066 0.06140 0.06717 0.07248 0.07707 0.08072 0.08872 0.09509 0.10450 0.10638 0.11599 0.12033 0.12514 0.12979 0.13031 0.13983 0.14051 0.14586 0.15289 0.16261 0.17177 0.17204 0.18031 0.19013 0.19449 0.21021 0.21897 0.24095 0.25481 0.28388 0.30119 0.31270 0.35106 0.36111 0.36856 0.37280 0.37502 0.38580 0.39204 0.39838 0.40747 0.41395 0.42851 0.43747 0.44207 0.47594 0.48767 0.49895 0.50888 0.51362 0.53409 0.55869 0.57132 0.75922 0.78222 0.78657 0.81292 0.81688 0.82121 0.82583 0.83651 0.84359 0.85213 0.86797 0.87180 0.87723 0.88360 0.89497 0.90265 0.91767 0.92077 0.92594 0.93534 0.94526 0.95324 0.96184 0.96869 0.99776 1.01156 1.02495 1.09040 1.10418 1.11398 1.11841 1.12391 1.13231 1.14160 1.15629 1.16880 1.17671 1.19241 1.20461 1.21632 1.23883 1.25570 1.26854 1.27042 1.28138 1.29431 1.33193 1.33396 1.35464 1.36343 1.37568 1.39248 1.40676 1.40913 1.42281 1.43628 1.44133 1.46841 1.50871 1.52276 1.52849 1.53906 1.55117 1.56872 1.58226 1.59545 1.64147 1.66002 1.68869 1.70460 1.74693 1.76391 1.79811 1.84260 1.84892 1.88851 1.89202 1.90960 1.92855 1.94888 1.98341 1.99111 2.04889 2.05909 2.08363 2.11049 2.14233 2.14938 2.17991 2.20158 2.22091 2.24058 2.24711 2.25989 2.30555 2.36417 2.37785 2.40643 2.42651 2.42909 2.47954 2.50334 2.51465 2.52529 2.57901 2.58906 2.59813 2.63048 2.65376 2.68819 2.73112 2.75571 2.93815 2.93844 2.95216 2.95639 2.97066 2.97541 2.98800 3.00208 3.00304 3.00896 3.02048 3.02477 3.03382 3.04985 3.07391 3.08616 3.14277 3.16019 3.16324 3.16529 3.18451 3.19731 3.20878 3.21822 3.23638 3.24942 3.44546 3.54608 3.54697 3.55322 3.56051 3.57793 3.58495 3.60459 3.63003 3.71082 3.71658 3.72917 3.73487 3.76037 3.77639 3.78389 3.80750 3.83583 3.85789 4.79602 4.79731 4.83466 4.85631 4.86176 4.88093 4.91431 4.93774 4.98559 5.21654 5.21896 5.23255 5.24792 5.28880 5.30955 5.32859 5.36966 5.47707 5.48159 5.48747 5.50651 5.53056 5.53901 5.56276 5.57302 5.63603 5.66193 49.70176 49.72375 49.74947 49.75680 49.77455 49.78195 49.80306 49.81503 49.83845 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 -0.681166 0.347058 0.326656 0.511224 0.338980 0.330851 -0.624442 0.307340 -0.646843 0.447929 0.308164 0.445476 -0.832983 0.554215 -0.616345 0.313185 -0.665065 0.325513 -0.596443 0.371578 0.325512 -0.731039 0.387882 0.334681 -0.567401 0.320660 0.351265 0.313559 1.00000 6.62432865e-01 -1.05999956e-01 -2.76279472e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6837 -0.2694 -0.0070 1.7052 38.3394 -38.3392 -52.5881 1.6489 1.5399 1.7739 55.8687 -20.8099 -35.0588 1.6489 1.5399 1.7739 -37.5405 2.8291 3.2794 36.3320 -86.6361 1.7377 13.0720 23.4890 -6.8244 8.6349 707.8352 -324.0328 -455.4171 -78.5211 43.4510 1.4142 -9.1907 12.1249 8.4821 -470.7480 -439.4695 -94.5388 68.0312 -14.3111 28.8380 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.657339 5.321E-9 7.119E-6 26.7152785,-9.502495,-17.2127836,24.8957466,7.644491,9.9108144 C01 [X(H19O9)] -0.5215683 -0.3600861 -0.2199214 -0.000008448 -0.000000326 -0.000002782 0.000006637 0.000001335 0.000001319 0.000003880 0.000001970 -0.000000138 0.000000443 -0.000001267 0.000005320 -0.000004860 -0.000009407 -0.000002915 0.000007811 -0.000008259 0.000002184 -0.000005525 -0.000009928 0.000004069 0.000003477 0.000005253 0.000000312 0.000000119 -0.000006316 -0.000017393 0.000002547 0.000014693 0.000004504 0.000003429 0.000004081 -0.000002183 0.000007085 0.000000072 0.000008244 0.000005251 0.000008609 -0.000003439 -0.000003890 -0.000000703 -0.000000501 -0.000014309 -0.000004517 0.000008978 0.000005513 0.000006173 -0.000004875 -0.000021379 0.000006528 -0.000004854 0.000004530 0.000000031 0.000001757 -0.000011596 -0.000002855 0.000002841 0.000010568 0.000008771 -0.000007143 0.000009100 -0.000016161 0.000004024 -0.000000666 0.000001345 -0.000014592 0.000001473 0.000001657 0.000022694 -0.000003593 0.000002311 -0.000002532 -0.000004074 0.000009999 0.000003898 -0.000000174 -0.000001324 0.000000564 -0.000000136 -0.000008879 -0.000007322 0.000006788 -0.000002887 -0.000000039 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:-2.0098,1.2408,.4118;-2.3014,.4841,-.139;-2.7587,1.8411,.4992;3.1113,1.7688,.8008;-1.9008,-1.625,.252;-1.3914,.0052,1.8058;-3.9798,-2.8739,-1.7841;-4.8927,-2.6305,-1.9712;2.1682,1.5127,.9974;2.0288,.4798,1.0624;-3.8648,-3.7726,-2.1108;1.501,1.8005,.2471;-2.0673,-1.2891,-.644;-2.756,-1.8574,-1.0523;4.6579,2.1822,.4456;5.4297,1.7585,.8376;-1.0492,-.891,1.983;-1.2957,-1.1167,2.8869;1.5636,-.9106,.9679;.73,-1.0239,1.4667;1.3262,-1.0876,.037;.4338,-.7934,-1.6193;-.4931,-1.0767,-1.4472;.7095,-1.1996,-2.4483;.4513,1.8979,-.7745;.4795,1.0841,-1.3143;-.4401,1.8939,-.3731;4.9235,3.0767,.204; Gaussian 16 GINC-CIBELES2-182 LAMSABHI Optimization basicity/ CONF118 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:-2.0098,1.2408,.4118;-2.3014,.4841,-.139;-2.7587,1.8411,.4992;3.1113,1.7688,.8008;-1.9008,-1.625,.252;-1.3914,.0052,1.8058;-3.9798,-2.8739,-1.7841;-4.8927,-2.6305,-1.9712;2.1682,1.5127,.9974;2.0288,.4798,1.0624;-3.8648,-3.7726,-2.1108;1.501,1.8005,.2471;-2.0673,-1.2891,-.644;-2.756,-1.8574,-1.0523;4.6579,2.1822,.4456;5.4297,1.7585,.8376;-1.0492,-.891,1.983;-1.2957,-1.1167,2.8869;1.5636,-.9106,.9679;.73,-1.0239,1.4667;1.3262,-1.0876,.037;.4338,-.7934,-1.6193;-.4931,-1.0767,-1.4472;.7095,-1.1996,-2.4483;.4513,1.8979,-.7745;.4795,1.0841,-1.3143;-.4401,1.8939,-.3731;4.9235,3.0767,.204; Optimization basicity/ CONF118 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/CONF118/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 2 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 19 19 21 22 22 25 25 2 3 27 13 9 15 13 17 8 11 14 10 12 19 25 14 23 16 28 18 20 20 21 22 23 24 26 27 0.9802 0.9638 1.8726 1.8586 0.9969 1.6398 0.9714 0.9755 0.9631 0.9631 1.7512 1.0442 1.0445 1.4693 1.468 0.9817 1.78 0.9638 0.9638 0.9638 1.8574 0.978 0.9768 1.9043 0.9843 0.9635 0.977 0.9776 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 3 1 8 8 11 4 4 10 2 2 2 5 5 14 4 4 16 6 6 18 10 10 20 17 19 21 21 23 13 12 12 26 1 1 1 1 2 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 20 21 22 22 22 23 25 25 25 27 3 27 27 13 11 14 14 10 12 12 5 14 23 14 23 23 16 28 28 18 20 20 20 21 21 19 22 23 24 24 22 26 27 27 25 107.4963 106.4395 118.173 148.3992 106.447 126.6498 126.8623 113.1215 113.0651 103.4143 95.7867 125.2388 96.8996 107.6821 107.8072 120.1182 123.8029 123.2393 106.8166 107.2063 110.5669 119.274 110.2832 108.0394 104.9465 161.7947 156.1716 104.1648 123.3122 107.3715 161.0843 107.971 111.4682 104.4604 159.7 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A36 A37 A38 A39 A40 A41 A42 A43 9 9 9 7 9 9 9 7 4 10 12 14 4 10 12 14 15 19 25 13 15 19 25 13 24 1 6 24 24 1 6 24 -1 -1 -1 -1 -2 -2 -2 -2 178.9106 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.2034 170.2194 179.8018 179.5679 174.4891 188.4359 180.0784 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 3 27 2 3 1 1 1 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 10 10 2 5 14 6 6 18 10 21 10 20 19 19 21 24 12 26 1 1 1 1 2 2 2 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 17 17 17 19 19 19 19 21 21 22 22 25 25 2 2 27 27 13 13 13 13 13 13 13 13 13 15 15 15 15 19 19 19 19 25 25 25 25 23 23 23 18 20 20 20 20 21 21 22 22 23 23 27 27 13 13 25 25 5 14 23 2 5 23 2 5 23 16 28 16 28 20 21 20 21 26 27 26 27 22 22 22 20 19 19 17 17 22 22 23 24 13 13 1 1 -157.197 75.2749 -48.2087 -169.114 41.8569 158.3044 -66.9202 -1.9856 108.891 -127.3939 175.3075 -73.8159 49.8992 -41.4982 169.1951 -158.1379 52.5554 160.5961 -88.0823 -79.0972 32.2244 87.5211 -161.2223 -32.739 78.5176 46.3535 -52.0151 -175.7357 -126.5267 -36.9552 -161.8832 67.6102 -48.5168 -54.1154 63.5488 -73.7615 163.9397 43.5229 175.7791 -79.5324 36.8143 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00001 0.00013 0.00048 0.00063 0.00073 0.00076 0.00140 0.00161 0.00223 0.00300 0.00351 0.00469 0.00597 0.00656 0.00700 0.00773 0.00827 0.00962 0.01028 0.01133 0.01190 0.01211 0.01267 0.01406 0.01476 0.01489 0.01601 0.01730 0.01793 0.01844 0.01945 0.02031 0.02118 0.02238 0.02292 0.02408 0.02552 0.02637 0.02769 0.02832 0.03710 0.04089 0.04657 0.05003 0.05573 0.06218 0.06430 0.06890 0.07760 0.08404 0.08642 0.09183 0.10170 0.10400 0.11086 0.12104 0.19949 0.31070 0.33255 0.41566 0.42937 0.44901 0.46367 0.46927 0.47273 0.47937 0.48639 0.48804 0.49345 0.52276 0.53308 0.53469 0.53498 0.53518 0.53647 0.53759 0.53999 0.94900 Angle between quadratic step and forces= 81.28 degrees. 1 2 3 0.00242770 0.00001175 0.00000000 0.00001139 0.00000044 0.00000044 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 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 1.85237 1.82127 3.53873 3.51215 1.88385 3.09884 1.83560 1.84340 1.82003 1.82005 3.30927 1.97328 1.97375 2.77652 2.77405 1.85522 3.36378 1.82123 1.82132 1.82128 3.50991 1.84809 1.84594 3.59869 1.86011 1.82068 1.84626 1.84747 1.87616 1.85772 2.06251 2.59005 1.85785 2.21046 2.21416 1.97434 1.97336 1.80492 1.67179 2.18583 1.69122 1.87941 1.88159 2.09646 2.16077 2.15093 1.86430 1.87110 1.92976 2.08172 1.92481 1.88564 1.83166 2.82385 2.72571 1.81802 2.15220 1.87399 2.81145 1.88445 1.94549 1.82318 2.78729 3.12258 2.93570 2.97089 3.13813 3.13405 3.04541 3.28883 3.14296 -2.74360 1.31379 -0.84140 -2.95160 0.73054 2.76293 -1.16798 -0.03466 1.90051 -2.22344 3.05969 -1.28833 0.87091 -0.72428 2.95301 -2.76003 0.91726 2.80293 -1.53733 -1.38051 0.56242 1.52753 -2.81386 -0.57140 1.37039 0.80902 -0.90783 -3.06717 -2.20831 -0.64499 -2.82539 1.18002 -0.84678 -0.94449 1.10914 -1.28738 2.86129 0.75962 3.06792 -1.38810 0.64253 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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 -0.00001 -0.00045 -0.00025 -0.00001 -0.00025 -0.00000 -0.00004 -0.00000 -0.00001 -0.00015 -0.00031 0.00013 0.00086 -0.00043 0.00002 -0.00036 -0.00001 -0.00000 0.00000 0.00029 -0.00002 -0.00007 0.00188 0.00002 -0.00000 0.00003 0.00002 0.00005 -0.00003 -0.00014 0.00026 0.00004 -0.00021 0.00004 0.00017 0.00035 0.00020 0.00039 -0.00001 -0.00044 -0.00012 -0.00006 0.00026 0.00123 -0.00006 -0.00001 0.00002 -0.00030 -0.00062 -0.00012 0.00035 0.00001 0.00068 -0.00158 -0.00050 0.00067 -0.00009 0.00130 -0.00010 -0.00000 -0.00009 0.00045 0.00035 -0.00014 -0.00020 0.00055 -0.00090 -0.00006 -0.00023 0.00067 -0.00024 -0.00008 -0.00026 -0.00021 0.00041 0.00059 0.00047 -0.00244 -0.00239 -0.00254 -0.00624 -0.00620 -0.00635 0.01248 0.00983 0.01171 0.00907 -0.00026 -0.00016 0.00039 0.00049 0.00064 0.00046 0.00003 -0.00015 -0.00131 -0.00157 -0.00156 0.00090 -0.00008 0.00070 -0.00063 -0.00099 -0.00080 -0.00077 0.00098 0.00109 0.00156 0.00200 0.00040 0.00022 -0.00000 -0.00001 -0.00045 -0.00025 -0.00001 -0.00025 -0.00000 -0.00004 -0.00000 -0.00001 -0.00015 -0.00031 0.00013 0.00086 -0.00043 0.00002 -0.00036 -0.00001 -0.00000 0.00000 0.00029 -0.00002 -0.00007 0.00188 0.00002 -0.00000 0.00003 0.00002 0.00005 -0.00003 -0.00014 0.00026 0.00004 -0.00021 0.00003 0.00017 0.00035 0.00019 0.00039 -0.00001 -0.00044 -0.00012 -0.00006 0.00026 0.00123 -0.00007 -0.00001 0.00001 -0.00030 -0.00062 -0.00012 0.00035 0.00001 0.00068 -0.00158 -0.00050 0.00067 -0.00009 0.00130 -0.00010 -0.00000 -0.00009 0.00045 0.00035 -0.00014 -0.00020 0.00055 -0.00090 -0.00006 -0.00023 0.00067 -0.00024 -0.00008 -0.00026 -0.00021 0.00041 0.00059 0.00047 -0.00244 -0.00239 -0.00254 -0.00624 -0.00620 -0.00635 0.01248 0.00983 0.01171 0.00907 -0.00026 -0.00016 0.00039 0.00049 0.00064 0.00046 0.00003 -0.00015 -0.00132 -0.00157 -0.00156 0.00090 -0.00008 0.00070 -0.00063 -0.00099 -0.00080 -0.00077 0.00098 0.00109 0.00156 0.00200 0.00040 0.00022 1.85237 1.82127 3.53829 3.51190 1.88384 3.09859 1.83559 1.84336 1.82002 1.82004 3.30912 1.97297 1.97388 2.77738 2.77362 1.85524 3.36342 1.82122 1.82132 1.82128 3.51020 1.84807 1.84587 3.60056 1.86013 1.82068 1.84628 1.84748 1.87622 1.85769 2.06236 2.59031 1.85789 2.21024 2.21420 1.97451 1.97371 1.80511 1.67219 2.18582 1.69078 1.87929 1.88153 2.09672 2.16200 2.15087 1.86429 1.87112 1.92946 2.08111 1.92469 1.88599 1.83167 2.82453 2.72413 1.81752 2.15288 1.87390 2.81275 1.88435 1.94548 1.82309 2.78774 3.12293 2.93556 2.97069 3.13869 3.13315 3.04535 3.28859 3.14363 -2.74385 1.31372 -0.84166 -2.95181 0.73096 2.76352 -1.16750 -0.03709 1.89811 -2.22599 3.05345 -1.29453 0.86456 -0.71180 2.96285 -2.74831 0.92633 2.80267 -1.53748 -1.38012 0.56291 1.52817 -2.81340 -0.57137 1.37025 0.80771 -0.90941 -3.06872 -2.20741 -0.64507 -2.82469 1.17939 -0.84776 -0.94529 1.10837 -1.28640 2.86237 0.76117 3.06992 -1.38770 0.64275 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.016398 0.002429 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.016696e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 586.3892530088 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) -0.0240643744 0.000000 0.980234 0.000000 0.963777 1.567730 0.000000 5.162949 5.641836 5.878212 0.000000 2.872299 2.182152 3.579249 6.077809 0.000000 1.962721 2.199877 2.635784 4.939083 2.308923 0.000000 5.062943 4.098782 5.379175 8.861168 3.166726 5.279818 0.000000 5.382984 4.446695 5.536407 9.544729 3.860783 5.785484 0.963118 0.000000 4.227575 4.725016 4.962886 0.996891 5.191983 3.949215 8.048388 8.708296 0.000000 4.160835 4.493694 5.009025 1.703445 4.530817 3.532051 7.446709 8.172145 1.044217 0.000000 5.910853 4.944900 6.288776 9.372843 3.748653 5.977351 0.963128 1.542879 8.601831 7.930100 0.000000 3.559012 4.042270 4.267409 1.703099 4.827640 3.744161 7.484327 8.089137 1.044464 1.639309 8.087687 0.000000 2.741974 1.858551 3.403396 6.185196 0.971355 2.851974 2.732927 3.397558 5.337024 4.776957 3.398507 4.803425 0.000000 3.506993 2.554130 4.010728 7.141983 1.576910 3.674221 1.751189 2.451081 6.309170 5.729599 2.453133 5.761107 0.981742 0.000000 6.733951 7.187245 7.424662 1.639834 7.586072 6.571415 10.254084 10.964367 2.636599 3.192316 10.706606 3.186056 7.646331 8.574821 0.000000 7.469643 7.895982 8.195808 2.318693 8.094834 7.109042 10.810699 11.563059 3.274679 3.640289 11.210411 3.972995 8.227303 9.146096 0.963752 0.000000 2.817023 2.821591 3.547991 5.077553 2.064012 0.975486 5.168329 5.782240 4.135220 3.492903 5.743704 4.093994 2.845411 3.613850 6.661745 7.092764 0.000000 3.491959 3.567898 4.073109 5.665704 2.750820 1.560983 5.666617 6.231470 4.741568 4.114637 6.215343 4.827086 3.618391 4.265938 7.231109 7.595920 0.963781 0.000000 4.207979 4.255388 5.145298 3.098829 3.608949 3.205086 6.492888 7.299335 2.497760 1.469271 6.865610 2.806003 3.990659 4.861702 4.406065 4.699789 2.803081 3.449741 0.000000 3.707872 3.747211 4.616887 3.730018 2.959364 2.382096 6.014414 6.783493 2.953405 2.027662 6.439424 3.171593 3.514389 4.380896 5.172043 5.497659 1.857366 2.475752 0.977967 0.000000 4.085456 3.957341 5.047530 3.453827 3.278463 3.421684 5.887401 6.714804 2.897011 2.000464 6.226466 2.900981 3.467088 4.294571 4.686034 5.057640 3.076972 3.872617 0.976832 1.550291 0.000000 3.772897 3.362229 4.649829 4.426178 3.105398 3.962364 4.882144 5.645356 3.895323 3.369997 5.253069 3.369095 2.729919 3.409977 5.564320 6.124360 3.896812 4.837546 2.825604 3.108765 1.904343 0.000000 3.335746 2.723523 4.175544 5.112897 2.273673 3.543912 3.937116 4.695286 4.445572 3.883372 4.367699 3.889100 1.780034 2.426131 6.382454 6.952518 3.479910 4.407988 3.176508 3.160628 2.347947 0.984330 0.000000 4.640105 4.151295 5.473773 5.013696 3.779706 4.895168 5.023321 5.801662 4.621431 4.109321 5.259094 4.110034 3.312723 3.793510 5.949954 6.467478 4.777509 5.700230 3.533262 3.919043 2.563220 0.963465 1.569544 0.000000 2.810075 3.159121 3.453984 3.094105 4.358570 3.692678 6.589745 7.106162 2.497098 2.805954 7.250488 1.467963 4.064227 4.946352 4.389141 5.234691 4.199166 5.054325 3.487276 3.692914 3.215183 2.820904 3.192628 3.530331 0.000000 3.033302 3.078096 3.787890 3.445056 3.931694 3.794614 5.980980 6.564342 2.894653 2.900648 6.564677 1.998611 3.545109 4.380563 4.664947 5.439588 4.136367 5.064094 3.219071 3.498582 2.694272 1.902680 2.373307 2.560124 0.976998 0.000000 1.872616 2.346595 2.477854 3.742425 3.860921 3.036348 6.103463 6.545972 2.970915 3.186713 6.845222 2.039893 3.585063 4.460560 5.171331 5.994821 3.698252 4.519197 3.698383 3.642404 3.489564 3.088418 3.159241 3.898439 0.977637 1.545097 0.000000 7.175253 7.683547 7.786517 2.313137 8.287220 7.202573 10.891750 11.561158 3.266088 3.982410 11.379990 3.652883 8.285561 9.213945 0.963801 1.547641 7.387784 7.966245 5.269814 5.999491 5.505389 6.201568 7.022513 6.563486 4.727233 5.101371 5.522639 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:1.0251,1.6184,1.4424;1.7484,.997,1.2154;1.3575,2.2135,2.1238;-3.6766,.0731,-.0281;2.3443,.391,-.7944;.8139,2.0856,-.4522;5.1269,-.9356,-.0695;5.8259,-.6354,.5211;-2.7878,.5245,-.0197;-2.1844,.257,-.8288;5.5269,-1.585,-.6576;-2.2072,.2696,.8103;2.5038,-.1703,-.0179;3.4467,-.4431,-.0357;-5.1244,-.697,-.0305;-5.6572,-.8346,-.8217;.9181,1.7681,-1.3686;1.0565,2.5429,-1.9248;-1.0988,-.1438,-1.7342;-.4328,.5691,-1.8014;-.625,-.8936,-1.3249;.3259,-1.8152,.0437;1.2188,-1.4008,.0375;.4521,-2.7703,.0491;-1.1543,-.1282,1.7526;-.6784,-.8903,1.3688;-.472,.5664,1.8408;-5.7335,-.6791,.7162; 1.2956345 0.3361679 0.3316597 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= 2.80D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 314 314 314 314 314 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657338957591 -688.657338958 1 6.864471721177e+02 -2.789079172998e+03 8.276094732883e+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. 8597 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818906. 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= 3.70D+01 1.21D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.50D+00 2.12D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.19D-02 1.79D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.91D-05 7.36D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.24D-08 2.89D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.73D-11 5.55D-07. 5 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.69D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 474 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.717 0.514 70.321 0.143 0.655 70.487 92.292 0.307 85.103 0.287 1.608 85.989 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3780.400S Tue Aug 1 12:24:11 2023 -19.29690 -19.27991 -19.27188 -19.27106 -19.26867 -19.26469 -19.26089 -19.25432 -19.25425 -1.20433 -1.16917 -1.16704 -1.15926 -1.15661 -1.15475 -1.14404 -1.14289 -1.13519 -0.71954 -0.69937 -0.69292 -0.68739 -0.68034 -0.67825 -0.67354 -0.66988 -0.66675 -0.66159 -0.57950 -0.56556 -0.55684 -0.55334 -0.53671 -0.52773 -0.52348 -0.51444 -0.50274 -0.47517 -0.47227 -0.46468 -0.46327 -0.46020 -0.45717 -0.45478 -0.45057 -0.12645 -0.10510 -0.09531 -0.08443 -0.07606 -0.04885 -0.03215 -0.02799 -0.01850 -0.01532 -0.01164 -0.00396 -0.00138 0.00965 0.01852 0.02262 0.02806 0.03299 0.04145 0.04640 0.05224 0.06066 0.06140 0.06717 0.07248 0.07707 0.08072 0.08872 0.09509 0.10450 0.10638 0.11599 0.12033 0.12514 0.12979 0.13031 0.13983 0.14051 0.14586 0.15289 0.16261 0.17177 0.17204 0.18031 0.19013 0.19449 0.21021 0.21897 0.24095 0.25481 0.28388 0.30119 0.31270 0.35106 0.36111 0.36856 0.37280 0.37502 0.38580 0.39204 0.39838 0.40747 0.41395 0.42851 0.43747 0.44207 0.47594 0.48767 0.49895 0.50888 0.51362 0.53409 0.55869 0.57132 0.75922 0.78222 0.78657 0.81292 0.81688 0.82121 0.82583 0.83651 0.84359 0.85213 0.86797 0.87180 0.87723 0.88360 0.89497 0.90265 0.91767 0.92077 0.92594 0.93534 0.94526 0.95324 0.96184 0.96869 0.99776 1.01156 1.02495 1.09040 1.10418 1.11398 1.11841 1.12391 1.13231 1.14160 1.15629 1.16880 1.17671 1.19241 1.20461 1.21632 1.23883 1.25570 1.26854 1.27042 1.28138 1.29431 1.33193 1.33396 1.35464 1.36343 1.37568 1.39248 1.40676 1.40913 1.42281 1.43628 1.44133 1.46841 1.50871 1.52276 1.52849 1.53906 1.55117 1.56872 1.58226 1.59545 1.64147 1.66002 1.68869 1.70460 1.74693 1.76391 1.79811 1.84260 1.84892 1.88851 1.89202 1.90960 1.92855 1.94888 1.98341 1.99111 2.04889 2.05909 2.08363 2.11049 2.14233 2.14938 2.17991 2.20158 2.22091 2.24058 2.24711 2.25989 2.30555 2.36417 2.37785 2.40643 2.42651 2.42909 2.47954 2.50334 2.51465 2.52529 2.57901 2.58906 2.59813 2.63048 2.65376 2.68819 2.73112 2.75571 2.93815 2.93844 2.95216 2.95639 2.97066 2.97541 2.98800 3.00208 3.00304 3.00896 3.02048 3.02477 3.03382 3.04985 3.07391 3.08616 3.14277 3.16019 3.16324 3.16529 3.18451 3.19731 3.20878 3.21822 3.23638 3.24942 3.44546 3.54608 3.54697 3.55322 3.56051 3.57793 3.58495 3.60459 3.63003 3.71082 3.71658 3.72917 3.73487 3.76037 3.77639 3.78389 3.80750 3.83583 3.85789 4.79602 4.79731 4.83466 4.85631 4.86176 4.88093 4.91431 4.93774 4.98559 5.21654 5.21896 5.23255 5.24792 5.28880 5.30955 5.32859 5.36966 5.47707 5.48159 5.48747 5.50651 5.53056 5.53901 5.56276 5.57302 5.63603 5.66193 49.70176 49.72375 49.74947 49.75680 49.77455 49.78195 49.80306 49.81503 49.83845 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 -0.681166 0.347058 0.326656 0.511224 0.338980 0.330851 -0.624442 0.307340 -0.646843 0.447928 0.308164 0.445476 -0.832983 0.554215 -0.616345 0.313185 -0.665065 0.325513 -0.596443 0.371578 0.325512 -0.731039 0.387882 0.334681 -0.567401 0.320660 0.351265 0.313559 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 -0.007452 -0.008938 0.757786 0.060212 0.010399 -0.008702 0.100647 -0.008476 0.104524 1.00000 6.62432968e-01 -1.05999899e-01 -2.76257666e-03 8.67170603e+01 5.14194517e-01 7.03213385e+01 1.42556823e-01 6.54865810e-01 7.04873200e+01 -8.6918 -5.7971 0.0006 0.0007 0.0008 0.7660 1.2850 25.9907 30.6536 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 -8.6390 25.9905 30.6532 44.2134 51.2798 67.8476 71.1101 72.9152 86.5770 95.4848 120.1195 135.1564 150.4512 175.1076 184.5138 194.4582 201.9939 213.9166 225.4067 238.2086 243.9939 279.0461 299.8509 306.8222 328.5934 347.5851 356.7800 379.6425 396.0266 420.8731 424.6925 479.1277 493.4009 555.1796 574.2587 620.5012 631.0731 641.8033 660.7971 714.9020 751.5914 829.5332 861.5331 868.1908 882.6722 889.6709 913.8658 1103.8013 1421.0280 1624.4289 1632.0125 1638.2008 1638.7072 1642.7090 1661.0203 1663.4830 1710.5257 1717.2016 1773.7532 2333.8448 2574.5212 3227.3402 3422.6057 3483.0705 3545.9630 3564.9707 3586.9413 3590.8710 3635.7431 3639.9911 3720.4687 3808.8855 3815.4924 3858.9692 3861.8159 3863.6404 3903.0205 3911.1832 1.0817 4.5936 4.3981 4.7527 4.4892 2.7430 1.5251 3.1133 5.6038 5.7412 6.1808 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0.000003899 -0.000000172 -0.000001326 0.000000561 -0.000000135 -0.000008877 -0.000007321 0.000006788 -0.000002884 -0.000000039 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:-2.0098,1.2408,.4118;-2.3014,.4841,-.139;-2.7587,1.8411,.4992;3.1113,1.7688,.8008;-1.9008,-1.625,.252;-1.3914,.0052,1.8058;-3.9798,-2.8739,-1.7841;-4.8927,-2.6305,-1.9712;2.1682,1.5127,.9974;2.0288,.4798,1.0624;-3.8648,-3.7726,-2.1108;1.501,1.8005,.2471;-2.0673,-1.2891,-.644;-2.756,-1.8574,-1.0523;4.6579,2.1822,.4456;5.4297,1.7585,.8376;-1.0492,-.891,1.983;-1.2957,-1.1167,2.8869;1.5636,-.9106,.9679;.73,-1.0239,1.4667;1.3262,-1.0876,.037;.4338,-.7934,-1.6193;-.4931,-1.0767,-1.4472;.7095,-1.1996,-2.4483;.4513,1.8979,-.7745;.4795,1.0841,-1.3143;-.4401,1.8939,-.3731;4.9235,3.0767,.204; 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:-2.0098,1.2408,.4118;-2.3014,.4841,-.139;-2.7587,1.8411,.4992;3.1113,1.7688,.8008;-1.9008,-1.625,.252;-1.3914,.0052,1.8058;-3.9798,-2.8739,-1.7841;-4.8927,-2.6305,-1.9712;2.1682,1.5127,.9974;2.0288,.4798,1.0624;-3.8648,-3.7726,-2.1108;1.501,1.8005,.2471;-2.0673,-1.2891,-.644;-2.756,-1.8574,-1.0523;4.6579,2.1822,.4456;5.4297,1.7585,.8376;-1.0492,-.891,1.983;-1.2957,-1.1167,2.8869;1.5636,-.9106,.9679;.73,-1.0239,1.4667;1.3262,-1.0876,.037;.4338,-.7934,-1.6193;-.4931,-1.0767,-1.4472;.7095,-1.1996,-2.4483;.4513,1.8979,-.7745;.4795,1.0841,-1.3143;-.4401,1.8939,-.3731;4.9235,3.0767,.204; 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/ CONF118 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 45 586.3892530088 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) -0.0240643744 0.000000 0.980234 0.000000 0.963777 1.567730 0.000000 5.162949 5.641836 5.878212 0.000000 2.872299 2.182152 3.579249 6.077809 0.000000 1.962721 2.199877 2.635784 4.939083 2.308923 0.000000 5.062943 4.098782 5.379175 8.861168 3.166726 5.279818 0.000000 5.382984 4.446695 5.536407 9.544729 3.860783 5.785484 0.963118 0.000000 4.227575 4.725016 4.962886 0.996891 5.191983 3.949215 8.048388 8.708296 0.000000 4.160835 4.493694 5.009025 1.703445 4.530817 3.532051 7.446709 8.172145 1.044217 0.000000 5.910853 4.944900 6.288776 9.372843 3.748653 5.977351 0.963128 1.542879 8.601831 7.930100 0.000000 3.559012 4.042270 4.267409 1.703099 4.827640 3.744161 7.484327 8.089137 1.044464 1.639309 8.087687 0.000000 2.741974 1.858551 3.403396 6.185196 0.971355 2.851974 2.732927 3.397558 5.337024 4.776957 3.398507 4.803425 0.000000 3.506993 2.554130 4.010728 7.141983 1.576910 3.674221 1.751189 2.451081 6.309170 5.729599 2.453133 5.761107 0.981742 0.000000 6.733951 7.187245 7.424662 1.639834 7.586072 6.571415 10.254084 10.964367 2.636599 3.192316 10.706606 3.186056 7.646331 8.574821 0.000000 7.469643 7.895982 8.195808 2.318693 8.094834 7.109042 10.810699 11.563059 3.274679 3.640289 11.210411 3.972995 8.227303 9.146096 0.963752 0.000000 2.817023 2.821591 3.547991 5.077553 2.064012 0.975486 5.168329 5.782240 4.135220 3.492903 5.743704 4.093994 2.845411 3.613850 6.661745 7.092764 0.000000 3.491959 3.567898 4.073109 5.665704 2.750820 1.560983 5.666617 6.231470 4.741568 4.114637 6.215343 4.827086 3.618391 4.265938 7.231109 7.595920 0.963781 0.000000 4.207979 4.255388 5.145298 3.098829 3.608949 3.205086 6.492888 7.299335 2.497760 1.469271 6.865610 2.806003 3.990659 4.861702 4.406065 4.699789 2.803081 3.449741 0.000000 3.707872 3.747211 4.616887 3.730018 2.959364 2.382096 6.014414 6.783493 2.953405 2.027662 6.439424 3.171593 3.514389 4.380896 5.172043 5.497659 1.857366 2.475752 0.977967 0.000000 4.085456 3.957341 5.047530 3.453827 3.278463 3.421684 5.887401 6.714804 2.897011 2.000464 6.226466 2.900981 3.467088 4.294571 4.686034 5.057640 3.076972 3.872617 0.976832 1.550291 0.000000 3.772897 3.362229 4.649829 4.426178 3.105398 3.962364 4.882144 5.645356 3.895323 3.369997 5.253069 3.369095 2.729919 3.409977 5.564320 6.124360 3.896812 4.837546 2.825604 3.108765 1.904343 0.000000 3.335746 2.723523 4.175544 5.112897 2.273673 3.543912 3.937116 4.695286 4.445572 3.883372 4.367699 3.889100 1.780034 2.426131 6.382454 6.952518 3.479910 4.407988 3.176508 3.160628 2.347947 0.984330 0.000000 4.640105 4.151295 5.473773 5.013696 3.779706 4.895168 5.023321 5.801662 4.621431 4.109321 5.259094 4.110034 3.312723 3.793510 5.949954 6.467478 4.777509 5.700230 3.533262 3.919043 2.563220 0.963465 1.569544 0.000000 2.810075 3.159121 3.453984 3.094105 4.358570 3.692678 6.589745 7.106162 2.497098 2.805954 7.250488 1.467963 4.064227 4.946352 4.389141 5.234691 4.199166 5.054325 3.487276 3.692914 3.215183 2.820904 3.192628 3.530331 0.000000 3.033302 3.078096 3.787890 3.445056 3.931694 3.794614 5.980980 6.564342 2.894653 2.900648 6.564677 1.998611 3.545109 4.380563 4.664947 5.439588 4.136367 5.064094 3.219071 3.498582 2.694272 1.902680 2.373307 2.560124 0.976998 0.000000 1.872616 2.346595 2.477854 3.742425 3.860921 3.036348 6.103463 6.545972 2.970915 3.186713 6.845222 2.039893 3.585063 4.460560 5.171331 5.994821 3.698252 4.519197 3.698383 3.642404 3.489564 3.088418 3.159241 3.898439 0.977637 1.545097 0.000000 7.175253 7.683547 7.786517 2.313137 8.287220 7.202573 10.891750 11.561158 3.266088 3.982410 11.379990 3.652883 8.285561 9.213945 0.963801 1.547641 7.387784 7.966245 5.269814 5.999491 5.505389 6.201568 7.022513 6.563486 4.727233 5.101371 5.522639 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:1.0251,1.6184,1.4424;1.7484,.997,1.2154;1.3575,2.2135,2.1238;-3.6766,.0731,-.0281;2.3443,.391,-.7944;.8139,2.0856,-.4522;5.1269,-.9356,-.0695;5.8259,-.6354,.5211;-2.7878,.5245,-.0197;-2.1844,.257,-.8288;5.5269,-1.585,-.6576;-2.2072,.2696,.8103;2.5038,-.1703,-.0179;3.4467,-.4431,-.0357;-5.1244,-.697,-.0305;-5.6572,-.8346,-.8217;.9181,1.7681,-1.3686;1.0565,2.5429,-1.9248;-1.0988,-.1438,-1.7342;-.4328,.5691,-1.8014;-.625,-.8936,-1.3249;.3259,-1.8152,.0437;1.2188,-1.4008,.0375;.4521,-2.7703,.0491;-1.1543,-.1282,1.7526;-.6784,-.8903,1.3688;-.472,.5664,1.8408;-5.7335,-.6791,.7162; 1.2956345 0.3361679 0.3316597 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= 2.80D-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= 313 313 313 313 313 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657338957595 -688.657338958 1 6.864471720940e+02 -2.789079172448e+03 8.276094727618e+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. PT49.800S Tue Aug 1 12:24:17 2023 -19.29690 -19.27991 -19.27188 -19.27106 -19.26867 -19.26469 -19.26089 -19.25432 -19.25425 -1.20433 -1.16917 -1.16704 -1.15926 -1.15661 -1.15475 -1.14404 -1.14289 -1.13519 -0.71954 -0.69937 -0.69292 -0.68739 -0.68034 -0.67825 -0.67354 -0.66988 -0.66675 -0.66159 -0.57950 -0.56556 -0.55684 -0.55334 -0.53671 -0.52773 -0.52348 -0.51444 -0.50274 -0.47517 -0.47227 -0.46468 -0.46327 -0.46020 -0.45717 -0.45478 -0.45057 -0.12645 -0.10510 -0.09531 -0.08443 -0.07606 -0.04885 -0.03215 -0.02799 -0.01850 -0.01532 -0.01164 -0.00396 -0.00138 0.00965 0.01852 0.02262 0.02806 0.03299 0.04145 0.04640 0.05224 0.06066 0.06140 0.06717 0.07248 0.07707 0.08072 0.08872 0.09509 0.10450 0.10638 0.11599 0.12033 0.12514 0.12979 0.13031 0.13983 0.14051 0.14586 0.15289 0.16261 0.17177 0.17204 0.18031 0.19013 0.19449 0.21021 0.21897 0.24095 0.25481 0.28388 0.30119 0.31270 0.35106 0.36111 0.36856 0.37280 0.37502 0.38580 0.39204 0.39838 0.40747 0.41395 0.42851 0.43747 0.44207 0.47594 0.48767 0.49895 0.50888 0.51362 0.53409 0.55869 0.57132 0.75922 0.78222 0.78657 0.81292 0.81688 0.82121 0.82583 0.83651 0.84359 0.85213 0.86797 0.87180 0.87723 0.88360 0.89497 0.90265 0.91767 0.92077 0.92594 0.93534 0.94526 0.95324 0.96184 0.96869 0.99776 1.01156 1.02495 1.09040 1.10418 1.11398 1.11841 1.12391 1.13231 1.14160 1.15629 1.16880 1.17671 1.19241 1.20461 1.21632 1.23883 1.25570 1.26854 1.27042 1.28138 1.29431 1.33193 1.33396 1.35464 1.36343 1.37568 1.39248 1.40676 1.40913 1.42281 1.43628 1.44133 1.46841 1.50871 1.52276 1.52849 1.53906 1.55117 1.56872 1.58226 1.59545 1.64147 1.66002 1.68869 1.70460 1.74693 1.76391 1.79811 1.84260 1.84892 1.88851 1.89202 1.90960 1.92855 1.94888 1.98341 1.99111 2.04889 2.05909 2.08363 2.11049 2.14233 2.14938 2.17991 2.20158 2.22091 2.24058 2.24711 2.25989 2.30555 2.36417 2.37785 2.40643 2.42651 2.42909 2.47954 2.50334 2.51465 2.52529 2.57901 2.58906 2.59813 2.63048 2.65376 2.68819 2.73112 2.75571 2.93815 2.93844 2.95216 2.95639 2.97066 2.97541 2.98800 3.00208 3.00304 3.00896 3.02048 3.02477 3.03382 3.04985 3.07391 3.08616 3.14277 3.16019 3.16324 3.16529 3.18451 3.19731 3.20878 3.21822 3.23638 3.24942 3.44546 3.54608 3.54697 3.55322 3.56051 3.57793 3.58495 3.60459 3.63003 3.71082 3.71658 3.72917 3.73487 3.76037 3.77639 3.78389 3.80750 3.83583 3.85789 4.79602 4.79731 4.83466 4.85631 4.86176 4.88093 4.91431 4.93774 4.98559 5.21654 5.21896 5.23255 5.24792 5.28880 5.30955 5.32859 5.36966 5.47707 5.48159 5.48747 5.50651 5.53056 5.53901 5.56276 5.57302 5.63603 5.66193 49.70176 49.72375 49.74947 49.75680 49.77455 49.78195 49.80306 49.81503 49.83845 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 -0.681166 0.347058 0.326656 0.511224 0.338980 0.330851 -0.624442 0.307340 -0.646843 0.447928 0.308164 0.445476 -0.832983 0.554215 -0.616345 0.313185 -0.665065 0.325513 -0.596443 0.371578 0.325512 -0.731039 0.387882 0.334681 -0.567401 0.320660 0.351265 0.313559 1.00000 1.6837 -0.2694 -0.0070 1.7052 38.3394 -38.3392 -52.5881 1.6489 1.5399 1.7739 55.8687 -20.8099 -35.0588 1.6489 1.5399 1.7739 -37.5405 2.8291 3.2794 36.3320 -86.6361 1.7377 13.0720 23.4890 -6.8244 8.6349 707.8351 -324.0328 -455.4171 -78.5211 43.4510 1.4142 -9.1907 12.1249 8.4821 -470.7480 -439.4695 -94.5388 68.0312 -14.3111 28.8380 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF118 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.657339 RMSD=9.109e-10 Dipole=-0.5215685,-0.3600859,-0.2199216 Quadrupole=26.7152784,-9.502495,-17.2127833,24.8957465,7.6444916,9.9108141 PG=C01 [X(H19O9)] 0 -2.009821653 1.2407765238 0.4118272704 0 -2.3013509335 0.4841334994 -0.138955284 0 -2.7587186571 1.8410975756 0.4991999391 0 3.1113072 1.7688013069 0.8007638026 0 -1.9007551239 -1.6249992767 0.2520299383 0 -1.3913745352 0.005186929 1.8057839457 0 -3.9798396556 -2.8738610296 -1.7841196641 0 -4.8927181396 -2.6304644915 -1.971220585 0 2.16816282 1.5126755875 0.997410845 0 2.0287794819 0.4798450555 1.062391774 0 -3.8648191549 -3.7725807868 -2.1107531171 0 1.5010415255 1.8004734856 0.2470599395 0 -2.0673462581 -1.2890951762 -0.6440431996 0 -2.7559616497 -1.8573879651 -1.0522946348 0 4.6579091628 2.1822237636 0.4455744163 0 5.429685583 1.7585112542 0.8375530829 0 -1.049175298 -0.8909594226 1.9829663346 0 -1.2957257168 -1.1167220957 2.8869121433 0 1.5635920439 -0.9106344552 0.9679171033 0 0.7300396868 -1.0238913189 1.4666987955 0 1.3262104732 -1.0876082202 0.0370406726 0 0.4337750035 -0.793433894 -1.6193237068 0 -0.4930680282 -1.0766987217 -1.4471964692 0 0.7094519799 -1.1996167454 -2.4483486303 0 0.4513442002 1.8979298351 -0.7744843155 0 0.4795438294 1.0840755218 -1.3142730583 0 -0.4400661602 1.8938592016 -0.3730550059 0 4.9234736468 3.0766607691 0.2039738295 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:-2.0098,1.2408,.4118;-2.3014,.4841,-.139;-2.7587,1.8411,.4992;3.1113,1.7688,.8008;-1.9008,-1.625,.252;-1.3914,.0052,1.8058;-3.9798,-2.8739,-1.7841;-4.8927,-2.6305,-1.9712;2.1682,1.5127,.9974;2.0288,.4798,1.0624;-3.8648,-3.7726,-2.1108;1.501,1.8005,.2471;-2.0673,-1.2891,-.644;-2.756,-1.8574,-1.0523;4.6579,2.1822,.4456;5.4297,1.7585,.8376;-1.0492,-.891,1.983;-1.2957,-1.1167,2.8869;1.5636,-.9106,.9679;.73,-1.0239,1.4667;1.3262,-1.0876,.037;.4338,-.7934,-1.6193;-.4931,-1.0767,-1.4472;.7095,-1.1996,-2.4483;.4513,1.8979,-.7745;.4795,1.0841,-1.3143;-.4401,1.8939,-.3731;4.9235,3.0767,.204; 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/ CONF118 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 45 586.3892530088 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) -0.0240643744 0.000000 0.980234 0.000000 0.963777 1.567730 0.000000 5.162949 5.641836 5.878212 0.000000 2.872299 2.182152 3.579249 6.077809 0.000000 1.962721 2.199877 2.635784 4.939083 2.308923 0.000000 5.062943 4.098782 5.379175 8.861168 3.166726 5.279818 0.000000 5.382984 4.446695 5.536407 9.544729 3.860783 5.785484 0.963118 0.000000 4.227575 4.725016 4.962886 0.996891 5.191983 3.949215 8.048388 8.708296 0.000000 4.160835 4.493694 5.009025 1.703445 4.530817 3.532051 7.446709 8.172145 1.044217 0.000000 5.910853 4.944900 6.288776 9.372843 3.748653 5.977351 0.963128 1.542879 8.601831 7.930100 0.000000 3.559012 4.042270 4.267409 1.703099 4.827640 3.744161 7.484327 8.089137 1.044464 1.639309 8.087687 0.000000 2.741974 1.858551 3.403396 6.185196 0.971355 2.851974 2.732927 3.397558 5.337024 4.776957 3.398507 4.803425 0.000000 3.506993 2.554130 4.010728 7.141983 1.576910 3.674221 1.751189 2.451081 6.309170 5.729599 2.453133 5.761107 0.981742 0.000000 6.733951 7.187245 7.424662 1.639834 7.586072 6.571415 10.254084 10.964367 2.636599 3.192316 10.706606 3.186056 7.646331 8.574821 0.000000 7.469643 7.895982 8.195808 2.318693 8.094834 7.109042 10.810699 11.563059 3.274679 3.640289 11.210411 3.972995 8.227303 9.146096 0.963752 0.000000 2.817023 2.821591 3.547991 5.077553 2.064012 0.975486 5.168329 5.782240 4.135220 3.492903 5.743704 4.093994 2.845411 3.613850 6.661745 7.092764 0.000000 3.491959 3.567898 4.073109 5.665704 2.750820 1.560983 5.666617 6.231470 4.741568 4.114637 6.215343 4.827086 3.618391 4.265938 7.231109 7.595920 0.963781 0.000000 4.207979 4.255388 5.145298 3.098829 3.608949 3.205086 6.492888 7.299335 2.497760 1.469271 6.865610 2.806003 3.990659 4.861702 4.406065 4.699789 2.803081 3.449741 0.000000 3.707872 3.747211 4.616887 3.730018 2.959364 2.382096 6.014414 6.783493 2.953405 2.027662 6.439424 3.171593 3.514389 4.380896 5.172043 5.497659 1.857366 2.475752 0.977967 0.000000 4.085456 3.957341 5.047530 3.453827 3.278463 3.421684 5.887401 6.714804 2.897011 2.000464 6.226466 2.900981 3.467088 4.294571 4.686034 5.057640 3.076972 3.872617 0.976832 1.550291 0.000000 3.772897 3.362229 4.649829 4.426178 3.105398 3.962364 4.882144 5.645356 3.895323 3.369997 5.253069 3.369095 2.729919 3.409977 5.564320 6.124360 3.896812 4.837546 2.825604 3.108765 1.904343 0.000000 3.335746 2.723523 4.175544 5.112897 2.273673 3.543912 3.937116 4.695286 4.445572 3.883372 4.367699 3.889100 1.780034 2.426131 6.382454 6.952518 3.479910 4.407988 3.176508 3.160628 2.347947 0.984330 0.000000 4.640105 4.151295 5.473773 5.013696 3.779706 4.895168 5.023321 5.801662 4.621431 4.109321 5.259094 4.110034 3.312723 3.793510 5.949954 6.467478 4.777509 5.700230 3.533262 3.919043 2.563220 0.963465 1.569544 0.000000 2.810075 3.159121 3.453984 3.094105 4.358570 3.692678 6.589745 7.106162 2.497098 2.805954 7.250488 1.467963 4.064227 4.946352 4.389141 5.234691 4.199166 5.054325 3.487276 3.692914 3.215183 2.820904 3.192628 3.530331 0.000000 3.033302 3.078096 3.787890 3.445056 3.931694 3.794614 5.980980 6.564342 2.894653 2.900648 6.564677 1.998611 3.545109 4.380563 4.664947 5.439588 4.136367 5.064094 3.219071 3.498582 2.694272 1.902680 2.373307 2.560124 0.976998 0.000000 1.872616 2.346595 2.477854 3.742425 3.860921 3.036348 6.103463 6.545972 2.970915 3.186713 6.845222 2.039893 3.585063 4.460560 5.171331 5.994821 3.698252 4.519197 3.698383 3.642404 3.489564 3.088418 3.159241 3.898439 0.977637 1.545097 0.000000 7.175253 7.683547 7.786517 2.313137 8.287220 7.202573 10.891750 11.561158 3.266088 3.982410 11.379990 3.652883 8.285561 9.213945 0.963801 1.547641 7.387784 7.966245 5.269814 5.999491 5.505389 6.201568 7.022513 6.563486 4.727233 5.101371 5.522639 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:1.0251,1.6184,1.4424;1.7484,.997,1.2154;1.3575,2.2135,2.1238;-3.6766,.0731,-.0281;2.3443,.391,-.7944;.8139,2.0856,-.4522;5.1269,-.9356,-.0695;5.8259,-.6354,.5211;-2.7878,.5245,-.0197;-2.1844,.257,-.8288;5.5269,-1.585,-.6576;-2.2072,.2696,.8103;2.5038,-.1703,-.0179;3.4467,-.4431,-.0357;-5.1244,-.697,-.0305;-5.6572,-.8346,-.8217;.9181,1.7681,-1.3686;1.0565,2.5429,-1.9248;-1.0988,-.1438,-1.7342;-.4328,.5691,-1.8014;-.625,-.8936,-1.3249;.3259,-1.8152,.0437;1.2188,-1.4008,.0375;.4521,-2.7703,.0491;-1.1543,-.1282,1.7526;-.6784,-.8903,1.3688;-.472,.5664,1.8408;-5.7335,-.6791,.7162; 1.2956345 0.3361679 0.3316597 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= 2.80D-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= 313 313 313 313 313 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657338957595 -688.657338958 1 6.864471720940e+02 -2.789079172448e+03 8.276094727618e+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. PT1592.200S Tue Aug 1 12:28:04 2023 -19.29690 -19.27991 -19.27188 -19.27106 -19.26867 -19.26469 -19.26089 -19.25432 -19.25425 -1.20433 -1.16917 -1.16704 -1.15926 -1.15661 -1.15475 -1.14404 -1.14289 -1.13519 -0.71954 -0.69937 -0.69292 -0.68739 -0.68034 -0.67825 -0.67354 -0.66988 -0.66675 -0.66159 -0.57950 -0.56556 -0.55684 -0.55334 -0.53671 -0.52773 -0.52348 -0.51444 -0.50274 -0.47517 -0.47227 -0.46468 -0.46327 -0.46020 -0.45717 -0.45478 -0.45057 -0.12645 -0.10510 -0.09531 -0.08443 -0.07606 -0.04885 -0.03215 -0.02799 -0.01850 -0.01532 -0.01164 -0.00396 -0.00138 0.00965 0.01852 0.02262 0.02806 0.03299 0.04145 0.04640 0.05224 0.06066 0.06140 0.06717 0.07248 0.07707 0.08072 0.08872 0.09509 0.10450 0.10638 0.11599 0.12033 0.12514 0.12979 0.13031 0.13983 0.14051 0.14586 0.15289 0.16261 0.17177 0.17204 0.18031 0.19013 0.19449 0.21021 0.21897 0.24095 0.25481 0.28388 0.30119 0.31270 0.35106 0.36111 0.36856 0.37280 0.37502 0.38580 0.39204 0.39838 0.40747 0.41395 0.42851 0.43747 0.44207 0.47594 0.48767 0.49895 0.50888 0.51362 0.53409 0.55869 0.57132 0.75922 0.78222 0.78657 0.81292 0.81688 0.82121 0.82583 0.83651 0.84359 0.85213 0.86797 0.87180 0.87723 0.88360 0.89497 0.90265 0.91767 0.92077 0.92594 0.93534 0.94526 0.95324 0.96184 0.96869 0.99776 1.01156 1.02495 1.09040 1.10418 1.11398 1.11841 1.12391 1.13231 1.14160 1.15629 1.16880 1.17671 1.19241 1.20461 1.21632 1.23883 1.25570 1.26854 1.27042 1.28138 1.29431 1.33193 1.33396 1.35464 1.36343 1.37568 1.39248 1.40676 1.40913 1.42281 1.43628 1.44133 1.46841 1.50871 1.52276 1.52849 1.53906 1.55117 1.56872 1.58226 1.59545 1.64147 1.66002 1.68869 1.70460 1.74693 1.76391 1.79811 1.84260 1.84892 1.88851 1.89202 1.90960 1.92855 1.94888 1.98341 1.99111 2.04889 2.05909 2.08363 2.11049 2.14233 2.14938 2.17991 2.20158 2.22091 2.24058 2.24711 2.25989 2.30555 2.36417 2.37785 2.40643 2.42651 2.42909 2.47954 2.50334 2.51465 2.52529 2.57901 2.58906 2.59813 2.63048 2.65376 2.68819 2.73112 2.75571 2.93815 2.93844 2.95216 2.95639 2.97066 2.97541 2.98800 3.00208 3.00304 3.00896 3.02048 3.02477 3.03382 3.04985 3.07391 3.08616 3.14277 3.16019 3.16324 3.16529 3.18451 3.19731 3.20878 3.21822 3.23638 3.24942 3.44546 3.54608 3.54697 3.55322 3.56051 3.57793 3.58495 3.60459 3.63003 3.71082 3.71658 3.72917 3.73487 3.76037 3.77639 3.78389 3.80750 3.83583 3.85789 4.79602 4.79731 4.83466 4.85631 4.86176 4.88093 4.91431 4.93774 4.98559 5.21654 5.21896 5.23255 5.24792 5.28880 5.30955 5.32859 5.36966 5.47707 5.48159 5.48747 5.50651 5.53056 5.53901 5.56276 5.57302 5.63603 5.66193 49.70176 49.72375 49.74947 49.75680 49.77455 49.78195 49.80306 49.81503 49.83845 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 -0.681166 0.347058 0.326656 0.511224 0.338980 0.330851 -0.624442 0.307340 -0.646843 0.447928 0.308164 0.445476 -0.832983 0.554215 -0.616345 0.313185 -0.665065 0.325513 -0.596443 0.371578 0.325512 -0.731039 0.387882 0.334681 -0.567401 0.320660 0.351265 0.313559 1.00000 1.6837 -0.2694 -0.0070 1.7052 38.3394 -38.3392 -52.5881 1.6489 1.5399 1.7739 55.8687 -20.8099 -35.0588 1.6489 1.5399 1.7739 -37.5405 2.8291 3.2794 36.3320 -86.6361 1.7377 13.0720 23.4890 -6.8244 8.6349 707.8351 -324.0328 -455.4171 -78.5211 43.4510 1.4142 -9.1907 12.1249 8.4821 -470.7480 -439.4695 -94.5388 68.0312 -14.3111 28.8380 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF118 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.657339 RMSD=9.108e-10 Dipole=-0.5215685,-0.3600859,-0.2199216 Quadrupole=26.7152784,-9.502495,-17.2127833,24.8957465,7.6444916,9.9108141 PG=C01 [X(H19O9)] 0 -2.009821653 1.2407765238 0.4118272704 0 -2.3013509335 0.4841334994 -0.138955284 0 -2.7587186571 1.8410975756 0.4991999391 0 3.1113072 1.7688013069 0.8007638026 0 -1.9007551239 -1.6249992767 0.2520299383 0 -1.3913745352 0.005186929 1.8057839457 0 -3.9798396556 -2.8738610296 -1.7841196641 0 -4.8927181396 -2.6304644915 -1.971220585 0 2.16816282 1.5126755875 0.997410845 0 2.0287794819 0.4798450555 1.062391774 0 -3.8648191549 -3.7725807868 -2.1107531171 0 1.5010415255 1.8004734856 0.2470599395 0 -2.0673462581 -1.2890951762 -0.6440431996 0 -2.7559616497 -1.8573879651 -1.0522946348 0 4.6579091628 2.1822237636 0.4455744163 0 5.429685583 1.7585112542 0.8375530829 0 -1.049175298 -0.8909594226 1.9829663346 0 -1.2957257168 -1.1167220957 2.8869121433 0 1.5635920439 -0.9106344552 0.9679171033 0 0.7300396868 -1.0238913189 1.4666987955 0 1.3262104732 -1.0876082202 0.0370406726 0 0.4337750035 -0.793433894 -1.6193237068 0 -0.4930680282 -1.0766987217 -1.4471964692 0 0.7094519799 -1.1996167454 -2.4483486303 0 0.4513442002 1.8979298351 -0.7744843155 0 0.4795438294 1.0840755218 -1.3142730583 0 -0.4400661602 1.8938592016 -0.3730550059 0 4.9234736468 3.0766607691 0.2039738295 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:-2.0098,1.2408,.4118;-2.3014,.4841,-.139;-2.7587,1.8411,.4992;3.1113,1.7688,.8008;-1.9008,-1.625,.252;-1.3914,.0052,1.8058;-3.9798,-2.8739,-1.7841;-4.8927,-2.6305,-1.9712;2.1682,1.5127,.9974;2.0288,.4798,1.0624;-3.8648,-3.7726,-2.1108;1.501,1.8005,.2471;-2.0673,-1.2891,-.644;-2.756,-1.8574,-1.0523;4.6579,2.1822,.4456;5.4297,1.7585,.8376;-1.0492,-.891,1.983;-1.2957,-1.1167,2.8869;1.5636,-.9106,.9679;.73,-1.0239,1.4667;1.3262,-1.0876,.037;.4338,-.7934,-1.6193;-.4931,-1.0767,-1.4472;.7095,-1.1996,-2.4483;.4513,1.8979,-.7745;.4795,1.0841,-1.3143;-.4401,1.8939,-.3731;4.9235,3.0767,.204; 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/ CONF118 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 45 586.3892530088 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) -0.0240643744 0.000000 0.980234 0.000000 0.963777 1.567730 0.000000 5.162949 5.641836 5.878212 0.000000 2.872299 2.182152 3.579249 6.077809 0.000000 1.962721 2.199877 2.635784 4.939083 2.308923 0.000000 5.062943 4.098782 5.379175 8.861168 3.166726 5.279818 0.000000 5.382984 4.446695 5.536407 9.544729 3.860783 5.785484 0.963118 0.000000 4.227575 4.725016 4.962886 0.996891 5.191983 3.949215 8.048388 8.708296 0.000000 4.160835 4.493694 5.009025 1.703445 4.530817 3.532051 7.446709 8.172145 1.044217 0.000000 5.910853 4.944900 6.288776 9.372843 3.748653 5.977351 0.963128 1.542879 8.601831 7.930100 0.000000 3.559012 4.042270 4.267409 1.703099 4.827640 3.744161 7.484327 8.089137 1.044464 1.639309 8.087687 0.000000 2.741974 1.858551 3.403396 6.185196 0.971355 2.851974 2.732927 3.397558 5.337024 4.776957 3.398507 4.803425 0.000000 3.506993 2.554130 4.010728 7.141983 1.576910 3.674221 1.751189 2.451081 6.309170 5.729599 2.453133 5.761107 0.981742 0.000000 6.733951 7.187245 7.424662 1.639834 7.586072 6.571415 10.254084 10.964367 2.636599 3.192316 10.706606 3.186056 7.646331 8.574821 0.000000 7.469643 7.895982 8.195808 2.318693 8.094834 7.109042 10.810699 11.563059 3.274679 3.640289 11.210411 3.972995 8.227303 9.146096 0.963752 0.000000 2.817023 2.821591 3.547991 5.077553 2.064012 0.975486 5.168329 5.782240 4.135220 3.492903 5.743704 4.093994 2.845411 3.613850 6.661745 7.092764 0.000000 3.491959 3.567898 4.073109 5.665704 2.750820 1.560983 5.666617 6.231470 4.741568 4.114637 6.215343 4.827086 3.618391 4.265938 7.231109 7.595920 0.963781 0.000000 4.207979 4.255388 5.145298 3.098829 3.608949 3.205086 6.492888 7.299335 2.497760 1.469271 6.865610 2.806003 3.990659 4.861702 4.406065 4.699789 2.803081 3.449741 0.000000 3.707872 3.747211 4.616887 3.730018 2.959364 2.382096 6.014414 6.783493 2.953405 2.027662 6.439424 3.171593 3.514389 4.380896 5.172043 5.497659 1.857366 2.475752 0.977967 0.000000 4.085456 3.957341 5.047530 3.453827 3.278463 3.421684 5.887401 6.714804 2.897011 2.000464 6.226466 2.900981 3.467088 4.294571 4.686034 5.057640 3.076972 3.872617 0.976832 1.550291 0.000000 3.772897 3.362229 4.649829 4.426178 3.105398 3.962364 4.882144 5.645356 3.895323 3.369997 5.253069 3.369095 2.729919 3.409977 5.564320 6.124360 3.896812 4.837546 2.825604 3.108765 1.904343 0.000000 3.335746 2.723523 4.175544 5.112897 2.273673 3.543912 3.937116 4.695286 4.445572 3.883372 4.367699 3.889100 1.780034 2.426131 6.382454 6.952518 3.479910 4.407988 3.176508 3.160628 2.347947 0.984330 0.000000 4.640105 4.151295 5.473773 5.013696 3.779706 4.895168 5.023321 5.801662 4.621431 4.109321 5.259094 4.110034 3.312723 3.793510 5.949954 6.467478 4.777509 5.700230 3.533262 3.919043 2.563220 0.963465 1.569544 0.000000 2.810075 3.159121 3.453984 3.094105 4.358570 3.692678 6.589745 7.106162 2.497098 2.805954 7.250488 1.467963 4.064227 4.946352 4.389141 5.234691 4.199166 5.054325 3.487276 3.692914 3.215183 2.820904 3.192628 3.530331 0.000000 3.033302 3.078096 3.787890 3.445056 3.931694 3.794614 5.980980 6.564342 2.894653 2.900648 6.564677 1.998611 3.545109 4.380563 4.664947 5.439588 4.136367 5.064094 3.219071 3.498582 2.694272 1.902680 2.373307 2.560124 0.976998 0.000000 1.872616 2.346595 2.477854 3.742425 3.860921 3.036348 6.103463 6.545972 2.970915 3.186713 6.845222 2.039893 3.585063 4.460560 5.171331 5.994821 3.698252 4.519197 3.698383 3.642404 3.489564 3.088418 3.159241 3.898439 0.977637 1.545097 0.000000 7.175253 7.683547 7.786517 2.313137 8.287220 7.202573 10.891750 11.561158 3.266088 3.982410 11.379990 3.652883 8.285561 9.213945 0.963801 1.547641 7.387784 7.966245 5.269814 5.999491 5.505389 6.201568 7.022513 6.563486 4.727233 5.101371 5.522639 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:1.0251,1.6184,1.4424;1.7484,.997,1.2154;1.3575,2.2135,2.1238;-3.6766,.0731,-.0281;2.3443,.391,-.7944;.8139,2.0856,-.4522;5.1269,-.9356,-.0695;5.8259,-.6354,.5211;-2.7878,.5245,-.0197;-2.1844,.257,-.8288;5.5269,-1.585,-.6576;-2.2072,.2696,.8103;2.5038,-.1703,-.0179;3.4467,-.4431,-.0357;-5.1244,-.697,-.0305;-5.6572,-.8346,-.8217;.9181,1.7681,-1.3686;1.0565,2.5429,-1.9248;-1.0988,-.1438,-1.7342;-.4328,.5691,-1.8014;-.625,-.8936,-1.3249;.3259,-1.8152,.0437;1.2188,-1.4008,.0375;.4521,-2.7703,.0491;-1.1543,-.1282,1.7526;-.6784,-.8903,1.3688;-.472,.5664,1.8408;-5.7335,-.6791,.7162; 1.2956345 0.3361679 0.3316597 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= 1.64D-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= 547 547 547 547 547 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.664980979600 -688.684311514609 -0.019330535009 -688.684410956874 -0.000099442265 -688.684463311529 -0.000052354655 -688.684475072141 -0.000011760612 -688.684475287791 -0.000000215650 -688.684475341238 -0.000000053447 -688.684475344065 -0.000000002826 -688.684475344123 -0.000000000058 -688.684475344 9 6.863772447235e+02 -2.789109223762e+03 8.276823150599e+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. PT1091.300S Tue Aug 1 12:30:21 2023 -19.29731 -19.27995 -19.27094 -19.27006 -19.26746 -19.26390 -19.26010 -19.25503 -19.25501 -1.20372 -1.16773 -1.16583 -1.15729 -1.15496 -1.15315 -1.14301 -1.14170 -1.13405 -0.71866 -0.69758 -0.69227 -0.68649 -0.67872 -0.67596 -0.67162 -0.66837 -0.66610 -0.66103 -0.57976 -0.56537 -0.55682 -0.55321 -0.53637 -0.52800 -0.52416 -0.51435 -0.50361 -0.47539 -0.47301 -0.46435 -0.46299 -0.46012 -0.45689 -0.45599 -0.45183 -0.12711 -0.10582 -0.09538 -0.08536 -0.07707 -0.04933 -0.03270 -0.02990 -0.01954 -0.01633 -0.01233 -0.00441 -0.00176 0.00867 0.01797 0.02079 0.02677 0.03154 0.03971 0.04555 0.05079 0.05908 0.06040 0.06537 0.07014 0.07493 0.07735 0.08607 0.09235 0.10113 0.10342 0.11288 0.11719 0.12205 0.12513 0.12823 0.13278 0.13744 0.14257 0.14866 0.15728 0.16711 0.16760 0.17754 0.18289 0.19076 0.20101 0.21020 0.22435 0.24386 0.26291 0.28230 0.29865 0.31267 0.33614 0.34894 0.35160 0.35578 0.35888 0.36932 0.37600 0.37957 0.38214 0.38684 0.39571 0.40432 0.43251 0.43477 0.44646 0.45628 0.46248 0.47264 0.47795 0.48549 0.49354 0.50197 0.50383 0.51173 0.53091 0.54187 0.55471 0.56330 0.57642 0.58953 0.60252 0.60541 0.60642 0.61750 0.62376 0.63545 0.64163 0.64717 0.66924 0.67204 0.68533 0.69353 0.70184 0.70863 0.71292 0.72102 0.72825 0.74780 0.75064 0.75509 0.76853 0.77937 0.78326 0.78821 0.80528 0.81168 0.81531 0.82516 0.82951 0.84121 0.84305 0.85266 0.85520 0.87100 0.87523 0.88186 0.89243 0.89806 0.90135 0.90274 0.91287 0.92112 0.93299 0.93434 0.94512 0.95093 0.96155 0.96873 0.98523 1.00043 1.00320 1.00642 1.01746 1.01851 1.03361 1.03835 1.04613 1.04777 1.05264 1.05967 1.08264 1.08840 1.09246 1.09652 1.11218 1.11671 1.12483 1.14315 1.15203 1.16486 1.18549 1.19113 1.21314 1.21599 1.23098 1.24000 1.25434 1.26286 1.26467 1.27889 1.29582 1.29963 1.30996 1.32423 1.34182 1.35141 1.35378 1.36195 1.37081 1.38447 1.39924 1.41375 1.41666 1.42625 1.44069 1.45973 1.46891 1.47012 1.49304 1.50040 1.51729 1.54296 1.56517 1.58557 1.59994 1.61598 1.62021 1.64300 1.66477 1.67400 1.69301 1.72787 1.76456 1.79732 1.84517 1.88266 1.89494 1.90543 1.94121 1.96887 1.98582 2.01620 2.02608 2.06725 2.08802 2.08926 2.15567 2.24248 2.54586 2.55434 2.56926 2.57265 2.57893 2.59134 2.60855 2.63788 2.64155 2.65563 2.68115 2.70576 2.73496 2.79681 2.80512 2.83226 2.86902 2.90347 2.91613 2.92300 2.94820 2.96774 3.00616 3.02556 3.05241 3.06526 3.07579 3.09033 3.09632 3.10762 3.12471 3.13664 3.14671 3.15634 3.16067 3.18346 3.18831 3.19209 3.20771 3.20986 3.21782 3.22744 3.25167 3.25743 3.26937 3.27708 3.29271 3.29719 3.31153 3.32069 3.32275 3.33770 3.36041 3.37587 3.37818 3.38484 3.40309 3.40792 3.41958 3.43591 3.44534 3.45404 3.49015 3.52808 3.55094 3.56490 3.66257 3.68089 3.70924 3.76832 3.78521 3.79403 3.81565 3.82844 3.83459 3.84703 3.87406 3.88659 3.89241 3.90549 3.93159 3.94220 3.95270 3.97068 3.98449 4.02135 4.03445 4.03672 4.06135 4.07965 4.09289 4.10830 4.11292 4.16888 4.19896 4.20199 4.21605 4.23210 4.27032 4.31179 4.33349 4.33951 4.43528 4.44793 4.47680 4.49520 4.51220 4.52144 4.55711 4.57567 4.60682 4.63246 4.65523 4.67825 4.68693 4.69799 4.70572 4.72472 4.75816 4.77384 4.78972 4.84871 4.89196 4.94333 4.96139 4.96542 4.97517 4.98021 4.98092 5.00690 5.04233 5.04487 5.05362 5.05913 5.06848 5.09219 5.09385 5.09772 5.10258 5.10362 5.11953 5.12230 5.13620 5.15565 5.16136 5.16666 5.18400 5.19377 5.20810 5.21653 5.23512 5.24579 5.24684 5.25790 5.29161 5.30228 5.31714 5.31943 5.32969 5.33353 5.34532 5.37138 5.37941 5.38446 5.40093 5.41558 5.43094 5.43807 5.44466 5.44842 5.45029 5.45176 5.46131 5.46322 5.48399 5.49310 5.50466 5.51668 5.57478 5.58612 5.62482 5.62899 5.63696 5.64144 5.64209 5.64760 5.65322 5.66915 5.67820 5.68569 5.74290 5.75919 6.57885 6.60477 6.80975 6.82091 6.83559 6.84002 6.84150 6.86478 6.86554 6.87374 6.88389 6.88893 6.89131 6.91084 6.92744 6.94005 6.96508 6.98955 7.02044 14.19547 14.20438 14.20884 14.22160 14.22764 14.23178 14.23724 14.24285 14.24852 14.25941 14.26821 14.28846 14.29040 14.30021 14.30598 14.30957 14.31760 14.32926 14.33308 14.33532 14.34215 14.34851 14.35321 14.36906 14.38732 14.40115 14.41594 14.51771 14.53899 14.54007 14.55323 14.55730 14.56323 14.57610 14.59251 14.72722 14.73078 14.90784 14.92141 14.92627 14.93093 14.93618 14.94140 14.94427 14.96382 49.82778 49.84248 49.86295 49.86829 49.87446 49.89028 49.93300 49.93838 49.97860 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 -0.652508 0.363188 0.285147 0.513997 0.319406 0.322276 -0.501926 0.248962 -0.786214 0.554096 0.251470 0.555541 -0.787250 0.510883 -0.505372 0.255226 -0.609207 0.288367 -0.646865 0.371637 0.321317 -0.678846 0.410157 0.292334 -0.633346 0.319777 0.361806 0.255947 1.00000 1.3988 -0.2705 -0.0132 1.4247 36.6980 -38.3766 -51.8474 1.6823 1.4287 1.7544 54.5400 -20.5346 -34.0054 1.6823 1.4287 1.7544 -39.4572 2.5983 2.8479 34.6855 -84.4846 1.9175 11.7288 23.2236 -6.5276 8.3547 610.3079 -325.3842 -449.4165 -72.7716 42.7120 1.4011 -8.2690 11.2088 7.9735 -471.7439 -437.1347 -94.4223 66.8858 -14.4160 29.1324 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF118 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6844753 RMSD=7.328e-09 Dipole=-0.4249398,-0.3081607,-0.1966246 Quadrupole=26.0816487,-9.1616378,-16.9200109,24.2997328,7.4820919,9.5367331 PG=C01 [X(H19O9)] 0 -2.009821653 1.2407765238 0.4118272704 0 -2.3013509335 0.4841334994 -0.138955284 0 -2.7587186571 1.8410975756 0.4991999391 0 3.1113072 1.7688013069 0.8007638026 0 -1.9007551239 -1.6249992767 0.2520299383 0 -1.3913745352 0.005186929 1.8057839457 0 -3.9798396556 -2.8738610296 -1.7841196641 0 -4.8927181396 -2.6304644915 -1.971220585 0 2.16816282 1.5126755875 0.997410845 0 2.0287794819 0.4798450555 1.062391774 0 -3.8648191549 -3.7725807868 -2.1107531171 0 1.5010415255 1.8004734856 0.2470599395 0 -2.0673462581 -1.2890951762 -0.6440431996 0 -2.7559616497 -1.8573879651 -1.0522946348 0 4.6579091628 2.1822237636 0.4455744163 0 5.429685583 1.7585112542 0.8375530829 0 -1.049175298 -0.8909594226 1.9829663346 0 -1.2957257168 -1.1167220957 2.8869121433 0 1.5635920439 -0.9106344552 0.9679171033 0 0.7300396868 -1.0238913189 1.4666987955 0 1.3262104732 -1.0876082202 0.0370406726 0 0.4337750035 -0.793433894 -1.6193237068 0 -0.4930680282 -1.0766987217 -1.4471964692 0 0.7094519799 -1.1996167454 -2.4483486303 0 0.4513442002 1.8979298351 -0.7744843155 0 0.4795438294 1.0840755218 -1.3142730583 0 -0.4400661602 1.8938592016 -0.3730550059 0 4.9234736468 3.0766607691 0.2039738295