Gaussian 16 GINC-DEPAZ03 LAMSABHI Optimization basicity/ CONF2 water 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 scrf=(smd,Solvent=Water) opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3174,-1.2829,-.5929;-2.5234,-.3835,-.2623;-3.1585,-1.7454,-.6611;2.0796,1.0767,.6964;.9913,-1.9448,-.0021;-1.1097,-1.8091,.5394;-2.4148,1.28,.37;-1.768,1.6627,-.2505;1.2806,1.7211,.8379;.6042,1.2621,1.4812;-3.1729,1.8732,.364;.7833,1.8122,-.0469;1.6748,-1.7856,-.6926;2.0446,-2.6496,-.9024;3.1761,.1035,.4756;2.7232,-.6516,.027;-.3283,-1.9174,1.1293;-.4856,-2.7223,1.6339;-.4577,.5896,2.2693;-1.258,.8977,1.8016;-.3828,-.3513,1.9983;-.2142,-.5334,-2.3755;.5092,-.9987,-1.9151;-1.0168,-.8659,-1.9373;-.1731,1.8637,-1.2587;.0033,2.5506,-1.9105;-.1558,.9919,-1.7431;3.7785,.4691,-.1821; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228836/Gau-13256.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228836/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/w #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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/ CONF2 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 4 4 5 5 6 7 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 7 9 15 13 17 17 8 11 20 25 10 12 19 25 14 16 16 28 18 21 20 21 23 24 27 26 27 0.9802 0.9623 1.7371 1.783 1.0362 1.4827 0.9845 1.7384 0.985 0.9746 0.9625 1.8799 1.8975 1.0401 1.0191 1.4836 1.5445 0.9629 1.7038 0.9882 0.9639 0.963 1.7918 0.9768 0.982 0.9755 0.973 1.6522 0.9632 0.9976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 3 1 2 2 2 8 8 11 7 4 4 10 5 5 14 4 4 16 5 5 5 6 6 18 10 10 20 7 23 23 24 8 8 8 12 12 26 1 1 1 2 7 7 7 7 7 7 8 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 20 22 22 22 25 25 25 25 25 25 3 6 6 7 8 11 20 11 20 20 25 10 12 12 14 16 16 16 28 28 6 18 21 18 21 21 20 21 21 19 24 27 27 12 26 27 26 27 27 106.3361 101.7824 120.5468 164.3624 100.425 121.6553 96.7659 106.0671 98.989 127.9303 159.6751 108.1494 108.2559 105.0156 105.9264 103.807 116.9292 103.3127 108.3488 105.4563 102.3634 116.8582 110.6415 106.0349 99.8024 118.1284 100.8994 103.4829 103.4547 158.8984 103.6603 103.5026 99.9195 95.7444 126.0912 100.3731 116.187 109.9435 106.9377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 9 13 1 9 9 13 17 22 9 13 1 9 9 13 17 22 4 5 6 10 12 16 21 27 4 5 6 10 12 16 21 27 15 17 17 19 25 15 19 25 15 17 17 19 25 15 19 25 1 4 12 5 5 7 2 2 1 4 12 5 5 7 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.2334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.3867 167.2371 177.6883 177.1403 169.2071 169.1865 173.5182 180.175 171.633 180.86 185.8779 170.9046 179.9613 187.8421 176.7801 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3 6 2 2 2 3 3 3 1 1 1 10 10 12 12 4 4 12 12 4 4 4 10 10 10 5 5 14 14 14 14 14 16 16 16 2 11 20 2 8 11 7 7 7 5 5 6 6 18 18 10 21 23 23 23 24 24 24 1 1 1 1 1 1 1 1 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 8 8 8 17 17 17 17 17 17 19 19 22 22 22 22 22 22 2 2 17 17 17 17 17 17 7 7 7 15 15 15 15 19 19 19 19 25 25 25 25 25 25 15 15 15 15 17 17 17 17 17 17 8 8 8 20 20 20 25 25 25 19 19 19 19 19 19 20 20 25 25 25 25 25 25 7 7 5 18 21 5 18 21 8 11 20 16 28 16 28 20 21 20 21 8 26 27 8 26 27 4 28 4 28 6 18 21 6 18 21 25 25 25 19 19 19 12 26 27 10 20 10 20 10 20 7 7 8 12 26 8 12 26 171.7293 44.7043 -112.2973 123.1228 -0.5955 130.4406 5.8607 -117.8576 50.6059 166.9671 -49.8693 63.4997 174.7564 -48.9119 62.3448 -139.7899 -33.7642 -25.6683 80.3574 133.5225 -92.2858 31.7098 19.8062 153.9979 -82.0065 -56.7481 -168.6445 -173.2208 74.8829 -102.9809 12.8405 153.1341 130.9646 -113.214 27.0796 -52.4792 -179.9458 46.17 58.915 -42.812 -161.4013 -55.5593 175.9637 55.9669 4.6456 106.989 -100.7051 1.6383 145.7393 -111.9173 48.8478 -58.0226 -107.8209 -9.5455 119.1948 -1.8794 96.3959 -134.8638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 641.5065915400 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.77D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 24 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00247 0.00297 0.00408 0.00462 0.00659 0.00782 0.00902 0.01097 0.01115 0.01309 0.01648 0.01677 0.01934 0.02458 0.02529 0.02818 0.03289 0.03618 0.03751 0.03949 0.04420 0.04562 0.04828 0.05007 0.05175 0.05267 0.05569 0.05744 0.06092 0.06226 0.06293 0.06474 0.06580 0.06748 0.07070 0.07168 0.07348 0.07523 0.07887 0.08208 0.08514 0.09045 0.09406 0.09503 0.09914 0.10476 0.10873 0.11002 0.11256 0.11862 0.12970 0.14079 0.15268 0.15827 0.17638 0.19414 0.37525 0.39706 0.41784 0.45254 0.46574 0.47149 0.48621 0.49123 0.50003 0.50546 0.51149 0.52076 0.53785 0.54702 0.54780 0.54869 0.54900 0.55007 0.58491 0.68430 2.31493 -5.43548205e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 1.85731 1.82346 3.36457 3.38600 1.94008 2.89454 1.86115 3.34811 1.86012 1.85112 1.82377 3.47929 3.49907 1.95503 1.91786 2.86736 2.98532 1.82421 3.27971 1.86657 1.82533 1.82438 3.42031 1.85236 1.85699 1.84887 1.84890 3.22099 1.82452 1.87996 1.86139 1.83055 2.14500 2.85575 1.78185 2.12158 1.62863 1.86210 1.77431 2.22762 2.77987 1.88887 1.88597 1.84119 1.85443 1.88014 2.05777 1.80776 1.93738 1.84947 1.82494 2.06707 1.89441 1.85522 1.69976 2.06684 1.73690 1.83386 1.81538 2.80368 1.81446 1.85131 1.73264 1.63254 2.20405 1.77522 2.06389 1.87919 1.87119 3.09106 2.98749 2.86964 3.12861 3.05252 2.96110 2.96440 2.99456 3.17033 2.96439 3.15761 3.25767 2.99674 3.10447 3.25572 3.06902 -3.13657 0.84685 -1.93259 2.10655 -0.03094 2.21872 -0.02532 -2.16281 0.87313 2.94035 -0.91891 1.04010 3.01586 -0.92974 1.04602 -2.41709 -0.55699 -0.42113 1.43896 2.38424 -1.55366 0.59876 0.40298 2.74828 -1.38249 -0.97239 -2.98886 -3.07008 1.19664 -1.80786 0.26134 2.70980 2.19120 -2.02279 0.42567 -0.85907 -3.10245 0.81650 1.20084 -0.59814 -2.72685 -1.04033 2.98571 0.85977 0.10035 1.87167 -1.76006 0.01126 2.56475 -1.94712 0.71547 -1.17430 -1.87579 -0.20876 2.06673 -0.01934 1.64770 -2.36000 0.00004 0.00003 0.00002 0.00006 0.00006 -0.00000 0.00011 -0.00003 0.00001 0.00009 0.00002 -0.00007 0.00012 -0.00002 0.00004 0.00002 0.00015 0.00001 -0.00011 0.00007 0.00001 0.00001 -0.00005 0.00004 0.00004 -0.00005 0.00019 -0.00008 0.00002 0.00003 -0.00004 0.00010 0.00003 0.00004 0.00015 0.00007 -0.00014 -0.00006 0.00002 -0.00001 -0.00013 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00003 0.00005 -0.00006 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00003 0.00004 0.00010 -0.00006 0.00004 0.00019 0.00002 0.00005 -0.00005 -0.00005 0.00010 -0.00005 0.00002 -0.00001 -0.00001 -0.00000 0.00014 0.00001 0.00003 0.00001 0.00007 0.00002 -0.00015 0.00004 -0.00004 0.00001 -0.00004 0.00012 0.00010 0.00003 0.00003 -0.00005 -0.00000 0.00001 -0.00006 -0.00002 -0.00001 0.00007 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00005 -0.00001 0.00005 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00005 -0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00004 -0.00002 -0.00002 0.00015 0.00002 0.00005 0.00007 -0.00006 0.00002 0.00004 0.00006 0.00014 -0.00000 0.00004 -0.00001 0.00003 -0.00001 0.00003 -0.00003 -0.00008 -0.00004 -0.00001 -0.00002 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00005 0.00002 -0.00004 0.00001 -0.00007 -0.00001 -0.00001 -0.00000 -0.00028 0.00028 0.00001 -0.00002 -0.00004 0.00012 -0.00000 -0.00017 0.00001 -0.00000 -0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00007 -0.00000 0.00000 0.00001 0.00023 0.00023 -0.00005 0.00020 0.00011 -0.00035 0.00000 0.00009 0.00001 -0.00015 0.00001 -0.00006 -0.00003 -0.00000 0.00011 0.00007 -0.00000 -0.00006 -0.00002 -0.00003 0.00019 -0.00015 0.00001 -0.00007 0.00001 0.00009 0.00006 0.00002 0.00015 -0.00001 0.00011 0.00007 -0.00008 0.00010 0.00001 -0.00001 -0.00005 0.00001 -0.00001 0.00000 -0.00009 -0.00001 0.00000 0.00011 -0.00006 -0.00010 -0.00007 0.00001 -0.00018 0.00003 0.00005 0.00008 -0.00011 -0.00006 0.00091 0.00047 0.00008 -0.00021 -0.00011 -0.00031 -0.00060 -0.00050 -0.00042 -0.00019 -0.00045 -0.00035 -0.00041 -0.00029 -0.00035 0.00021 0.00027 0.00012 0.00018 0.00011 0.00018 0.00012 0.00012 0.00019 0.00013 0.00015 0.00023 -0.00002 0.00006 0.00003 0.00013 0.00016 -0.00014 -0.00005 -0.00001 0.00024 0.00000 -0.00006 0.00105 0.00091 0.00081 -0.00012 -0.00010 -0.00020 -0.00014 -0.00003 -0.00006 0.00005 0.00001 0.00012 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2.98749 2.86955 3.12860 3.05252 2.96121 2.96435 2.99446 3.17026 2.96440 3.15743 3.25770 2.99680 3.10456 3.25561 3.06896 -3.13566 0.84732 -1.93252 2.10634 -0.03105 2.21841 -0.02592 -2.16331 0.87272 2.94016 -0.91936 1.03975 3.01545 -0.93004 1.04566 -2.41688 -0.55673 -0.42101 1.43915 2.38435 -1.55348 0.59888 0.40311 2.74847 -1.38236 -0.97224 -2.98863 -3.07009 1.19670 -1.80783 0.26146 2.70995 2.19106 -2.02284 0.42566 -0.85883 -3.10245 0.81643 1.20189 -0.59723 -2.72604 -1.04046 2.98561 0.85957 0.10021 1.87164 -1.76012 0.01131 2.56475 -1.94700 0.71459 -1.17528 -1.87588 -0.20896 2.06651 -0.01940 1.64752 -2.36020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000058 0.000748 0.000189 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.597238e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 4 4 5 5 6 7 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 7 9 15 13 17 17 8 11 20 25 10 12 19 25 14 16 16 28 18 21 20 21 23 24 27 26 27 0.9828 0.9649 1.7805 1.7918 1.0266 1.5317 0.9849 1.7717 0.9843 0.9796 0.9651 1.8412 1.8516 1.0346 1.0149 1.5173 1.5798 0.9653 1.7355 0.9877 0.9659 0.9654 1.8099 0.9802 0.9827 0.9784 0.9784 1.7045 0.9655 0.9948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 3 1 2 2 2 8 8 11 7 4 4 10 5 5 14 4 4 16 5 5 5 6 6 18 10 10 20 7 23 23 24 8 8 8 12 12 26 1 1 1 2 7 7 7 7 7 7 8 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 20 22 22 22 25 25 25 25 25 25 3 6 6 7 8 11 20 11 20 20 25 10 12 12 14 16 16 16 28 28 6 18 21 18 21 21 20 21 21 19 24 27 27 12 26 27 26 27 27 106.65 104.8831 122.8995 163.6225 102.0927 121.5576 93.3139 106.6904 101.6602 127.6334 159.2746 108.2242 108.0581 105.4926 106.251 107.7241 117.9018 103.5768 111.0039 105.967 104.5615 118.4346 108.5417 106.2963 97.3888 118.4212 99.5169 105.0722 104.0137 160.6393 103.961 106.0722 99.2729 93.5377 126.283 101.7125 118.252 107.6695 107.211 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 9 13 1 9 9 13 17 22 9 13 1 9 9 13 17 4 5 6 10 12 16 21 27 4 5 6 10 12 16 21 15 17 17 19 25 15 19 25 15 17 17 19 25 15 19 1 4 12 5 5 7 2 2 1 4 12 5 5 7 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.1705 164.4184 179.2562 174.8966 169.6585 169.8477 171.5757 181.6467 169.8468 180.9177 186.6507 171.7008 177.8733 186.5391 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3 6 2 2 2 3 3 3 1 1 1 10 10 12 12 4 4 12 12 4 4 4 10 10 10 5 5 14 14 14 14 14 16 16 16 2 11 20 2 8 11 7 7 7 5 5 6 6 18 18 10 21 23 23 23 24 24 1 1 1 1 1 1 1 1 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 8 8 8 17 17 17 17 17 17 19 19 22 22 22 22 22 2 2 17 17 17 17 17 17 7 7 7 15 15 15 15 19 19 19 19 25 25 25 25 25 25 15 15 15 15 17 17 17 17 17 17 8 8 8 20 20 20 25 25 25 19 19 19 19 19 19 20 20 25 25 25 25 25 7 7 5 18 21 5 18 21 8 11 20 16 28 16 28 20 21 20 21 8 26 27 8 26 27 4 28 4 28 6 18 21 6 18 21 25 25 25 19 19 19 12 26 27 10 20 10 20 10 20 7 7 8 12 26 8 12 -179.7123 48.5212 -110.7295 120.6964 -1.7727 127.1231 -1.4509 -123.9201 50.0269 168.4697 -52.6496 59.5934 172.7962 -53.2704 59.9323 -138.4888 -31.9134 -24.1288 82.4466 136.6067 -89.0179 34.3065 23.0893 157.4646 -79.2109 -55.7137 -171.2489 -175.9024 68.5624 -103.5827 14.9735 155.26 125.5465 -115.8974 24.3891 -49.221 -177.7574 46.7818 68.8032 -34.2712 -156.2371 -59.6068 171.0686 49.2612 5.7498 107.2387 -100.8439 0.645 146.9492 -111.5619 40.9935 -67.2824 -107.475 -11.9609 118.4149 -1.1079 94.4062 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0284262934 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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:-2.3174,-1.2829,-.5929;-2.5234,-.3835,-.2623;-3.1585,-1.7455,-.6611;2.0796,1.0767,.6964;.9913,-1.9448,-.0021;-1.1097,-1.809,.5394;-2.4148,1.2801,.37;-1.768,1.6627,-.2505;1.2806,1.7211,.8379;.6042,1.2621,1.4812;-3.1729,1.8732,.364;.7833,1.8122,-.0469;1.6748,-1.7856,-.6926;2.0446,-2.6496,-.9024;3.1761,.1035,.4756;2.7232,-.6516,.027;-.3283,-1.9173,1.1293;-.4856,-2.7223,1.6339;-.4577,.5896,2.2693;-1.258,.8977,1.8016;-.3828,-.3513,1.9983;-.2142,-.5334,-2.3755;.5092,-.9987,-1.9151;-1.0167,-.8659,-1.9373;-.1731,1.8637,-1.2586;.0033,2.5506,-1.9105;-.1558,.9919,-1.7432;3.7785,.4691,-.1821; 0.000000 0.980156 0.000000 0.962301 1.554775 0.000000 5.154012 4.923322 6.102871 0.000000 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3.89775 3.90763 3.91551 3.92419 3.92813 3.93053 3.94457 3.95988 3.98270 4.95639 4.98896 5.00791 5.02710 5.02924 5.03774 5.05335 5.07268 5.17613 5.36173 5.40599 5.41166 5.42633 5.45988 5.47060 5.50516 5.51308 5.64286 5.64686 5.66792 5.66897 5.67357 5.68902 5.69879 5.71777 5.75919 5.79978 49.86542 49.90314 49.91374 49.92182 49.92502 49.93087 49.93909 49.94617 49.97600 1-A. -2.9634 2.6635 1.3696 4.2133 -27.3142 -43.1151 -54.5945 6.7088 7.6813 -21.6370 14.3604 -1.4405 -12.9199 6.7088 7.6813 -21.6370 -47.2949 41.5027 3.3906 -11.2215 10.8419 24.8132 1.1454 -1.8698 -4.9536 5.9344 -732.2029 -703.7093 -580.6348 29.4978 108.8555 80.1618 -91.8349 10.6978 -173.3494 -183.6553 -285.3797 -213.5584 -35.0427 6.9466 -1.9614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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0.000000 2.741309 3.089029 3.425155 4.006321 1.771744 0.984333 4.004853 4.248633 4.112407 3.419306 4.898640 4.224223 2.739576 3.256027 4.240415 3.609115 0.000000 3.284350 3.719066 3.769105 4.834480 2.387471 1.560211 4.731891 5.090592 4.972633 4.222064 5.566238 5.156838 3.365812 3.669647 4.941958 4.302846 0.965420 0.000000 3.805323 3.334557 4.583690 3.058098 3.705049 3.014265 2.784982 3.048874 2.547786 1.517344 3.521660 2.925420 4.334905 5.181671 4.140302 4.116299 2.778676 3.392475 0.000000 3.302975 2.642311 4.024765 3.522477 4.071293 2.988402 1.841163 2.253545 2.838788 1.937784 2.547798 2.899703 4.683131 5.560222 4.732202 4.645291 3.074302 3.736899 0.980227 0.000000 3.303789 3.076518 4.084931 3.199858 2.907656 2.168655 3.092813 3.379332 2.958205 2.010831 3.933223 3.266966 3.662474 4.436395 3.983326 3.748711 1.809950 2.423070 0.982676 1.546934 0.000000 2.803795 3.099019 3.518810 4.086105 3.007072 3.274959 3.932121 3.438297 4.154366 4.237967 4.708066 3.459952 2.819597 3.427960 4.403148 3.733114 3.727213 4.555042 4.667107 4.416388 4.269820 0.000000 3.132719 3.517455 3.918950 3.635552 2.179042 3.046316 4.356075 3.914468 3.919575 4.001397 5.225943 3.423436 1.856068 2.472133 3.680715 2.902699 3.262577 4.070764 4.479065 4.436206 3.971959 0.978378 0.000000 1.843149 2.250836 2.543023 4.416321 2.973499 2.581254 3.406221 3.134342 4.357748 4.212180 4.175061 3.717659 3.099520 3.705805 4.864309 4.173997 3.231244 4.003131 4.318440 3.971270 3.859052 0.978397 1.541550 0.000000 3.868825 3.395191 4.683169 3.090649 4.358037 4.341863 2.789435 1.851630 2.585842 2.941388 3.380239 1.579761 4.279676 5.181663 4.203954 4.114143 4.640370 5.595679 3.806287 3.401542 4.022599 2.690947 3.096672 2.962145 0.000000 4.666209 4.197999 5.416961 3.667640 5.163369 5.264276 3.522639 2.544913 3.202490 3.733947 3.941755 2.207210 4.958720 5.815857 4.711070 4.697576 5.577555 6.535589 4.705702 4.288681 4.972713 3.193246 3.679398 3.610833 0.965493 0.000000 3.347625 3.111960 4.164963 3.270088 3.748414 3.853834 3.073730 2.272908 3.024618 3.293629 3.774915 2.106984 3.609735 4.450462 4.091529 3.779448 4.213256 5.158989 4.027736 3.674973 4.000047 1.704476 2.187651 2.097604 0.994834 1.578062 0.000000 6.396993 6.400129 7.340652 2.083220 3.785359 5.564304 6.284632 5.693324 3.054899 3.725169 7.132879 3.365193 3.180047 3.684889 0.965923 1.559988 5.075367 5.801724 4.976869 5.488562 4.868402 4.629112 3.950042 5.246179 4.395196 4.720970 4.282457 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.93D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 -1.16589693e+00 1.04790623e+00 5.38849585e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.002689636 -0.000323144 -0.001617702 -0.000940119 0.002105176 0.000974604 -0.002367148 -0.001586407 -0.000401585 -0.002296130 0.001620226 -0.000153651 -0.001417290 -0.000553185 0.001551657 -0.001454450 0.000013482 -0.000847206 0.000841334 -0.001799428 0.001663545 0.002988097 0.001349572 -0.002042650 0.000252202 0.000756105 0.001220072 0.001773529 0.000849830 -0.001302035 -0.002446203 0.001545591 0.000232827 0.000531851 0.000315368 0.001216448 0.000005161 0.001842308 -0.001496227 0.001282140 -0.002264482 -0.000894233 0.001858760 -0.000693374 0.001625604 -0.000722448 -0.001206426 -0.000906996 0.001490287 0.001142333 0.000136970 -0.000037377 -0.002259963 0.001693111 -0.000661987 -0.000098016 0.002471792 -0.002017693 0.000636190 -0.001051950 0.000166787 -0.001796619 -0.000229931 -0.000053896 0.000544295 -0.002580967 0.002680046 -0.001574133 0.001332998 -0.002807288 -0.001429936 0.001705475 -0.002084289 -0.000318802 0.000628035 0.000261815 0.001920740 -0.001300534 0.000152685 0.000388164 -0.000257058 0.002331989 0.000874535 -0.001370414 0.002988097 0.001459715 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.775662749942 -688.775687003465 -0.000024253523 -688.775686963184 0.000000040282 -688.775687328662 -0.000000365478 -688.775687333172 -0.000000004510 -688.775687333792 -0.000000000620 -688.775687333892 -0.000000000100 -688.775687334 7 6.863642312924e+02 -2.889851722028e+03 8.764730184010e+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) PT23519.700S Tue Aug 1 12:45:26 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 -0.748795 0.393831 0.368165 0.516822 0.390431 0.410120 -0.711461 0.369754 -0.665467 0.453983 0.367679 0.477681 -0.719699 0.350419 -0.736710 0.430760 -0.729286 0.352377 -0.684114 0.357710 0.385766 -0.703546 0.366753 0.357268 -0.781506 0.362137 0.437152 0.331775 1.00000 -19.17543 -19.14116 -19.13808 -19.13785 -19.13687 -19.13558 -19.13523 -19.13067 -19.12013 -1.08066 -1.03735 -1.03289 -1.02890 -1.02342 -1.02027 -1.01426 -1.01074 -1.00111 -0.57867 -0.56899 -0.55824 -0.55269 -0.54937 -0.54446 -0.54147 -0.53536 -0.53335 -0.52636 -0.45044 -0.44120 -0.42683 -0.41769 -0.41542 -0.40277 -0.39920 -0.39473 -0.37853 -0.34397 -0.34035 -0.33831 -0.33556 -0.33365 -0.33091 -0.32990 -0.32350 0.00082 0.03448 0.04096 0.05574 0.06790 0.07127 0.09124 0.10052 0.10393 0.10810 0.12561 0.12962 0.13289 0.14394 0.14670 0.15035 0.15371 0.16180 0.16919 0.17487 0.18427 0.19511 0.19844 0.20737 0.21065 0.21669 0.22203 0.23207 0.24174 0.24385 0.24512 0.25054 0.25603 0.25766 0.26515 0.26598 0.26772 0.27404 0.27879 0.28225 0.29242 0.29887 0.30190 0.30893 0.31454 0.32841 0.35343 0.39112 0.41726 0.43933 0.44722 0.45704 0.46545 0.47018 0.48842 0.50227 0.51664 0.52778 0.54064 0.54901 0.55098 0.55697 0.56354 0.58010 0.58435 0.59624 0.60410 0.60984 0.62282 0.64522 0.65460 0.65623 0.67215 0.69090 0.91420 0.92686 0.93288 0.94709 0.95546 0.96967 0.98633 0.99634 1.00052 1.00867 1.02323 1.03035 1.03973 1.04525 1.04783 1.05114 1.06623 1.07163 1.07841 1.08935 1.09386 1.11044 1.11610 1.11940 1.13058 1.14931 1.17717 1.19007 1.20391 1.24904 1.26704 1.27676 1.28473 1.28726 1.30208 1.31227 1.31406 1.34271 1.34889 1.34968 1.37523 1.38210 1.40789 1.41928 1.43369 1.45290 1.45753 1.48696 1.50023 1.51480 1.53362 1.54191 1.56189 1.56568 1.58288 1.59807 1.60882 1.61705 1.62492 1.65554 1.66653 1.67329 1.69352 1.70364 1.72820 1.74503 1.75450 1.77574 1.81272 1.81947 1.83174 1.86981 1.88978 2.00641 2.02902 2.03612 2.04343 2.05049 2.05289 2.18759 2.19537 2.22184 2.25577 2.26880 2.29957 2.31238 2.33278 2.34955 2.37172 2.38079 2.41200 2.44423 2.48517 2.54465 2.55320 2.55968 2.57558 2.58995 2.63077 2.66890 2.68438 2.69384 2.70605 2.73045 2.73722 2.76779 2.79015 2.81611 2.83687 2.85001 2.89311 2.91182 3.07402 3.08152 3.08501 3.09345 3.09598 3.10311 3.11964 3.12638 3.14296 3.14748 3.16062 3.16517 3.16638 3.18810 3.19286 3.19755 3.26803 3.28159 3.29810 3.30394 3.31194 3.32236 3.33368 3.34178 3.35113 3.39297 3.51758 3.65961 3.67556 3.68354 3.70109 3.71685 3.72049 3.74131 3.75797 3.85543 3.88273 3.90401 3.90920 3.91535 3.92151 3.92555 3.93945 3.95152 3.97447 4.95681 4.99127 5.00611 5.01925 5.02935 5.04280 5.04724 5.06325 5.16010 5.36445 5.39747 5.41034 5.42586 5.45463 5.46094 5.49468 5.50499 5.63823 5.63886 5.65429 5.65734 5.66499 5.67382 5.70303 5.72167 5.72631 5.75531 49.85781 49.90071 49.91525 49.91959 49.92154 49.92504 49.93300 49.93984 49.97176 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 -0.745140 0.390617 0.370114 0.513508 0.383934 0.396356 -0.723185 0.375869 -0.637214 0.458988 0.374544 0.471622 -0.709799 0.351531 -0.737829 0.421191 -0.725996 0.354878 -0.706456 0.364234 0.391734 -0.726534 0.365500 0.370097 -0.769292 0.369467 0.424023 0.333235 1.00000 -1.07713640e+00 7.92183776e-01 8.01118071e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7378 2.0135 2.0362 3.9618 -26.1607 -35.7373 -60.6439 4.8847 7.1654 -19.6081 14.6866 5.1100 -19.7966 4.8847 7.1654 -19.6081 -43.9484 41.3252 4.8280 -10.8898 8.1719 29.8630 2.3392 -3.7270 2.3221 2.0060 -724.3562 -666.8895 -666.2169 17.3735 105.1161 65.8192 -98.2045 1.0590 -160.2951 -170.1217 -292.1457 -185.3204 -11.2249 13.7044 0.3241 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7756873 3.346E-9 9.547E-5 10.9154135,9.6085913,-20.5240048,-2.1844845,-5.7124276,-8.6877966 C01 [X(H19O9)] -1.0928107 -0.4946565 -0.9953129 0.000026074 0.000070048 0.000067535 -0.000014399 -0.000132247 0.000270674 -0.000026541 0.000010575 -0.000092931 0.000046788 -0.000030651 -0.000100273 -0.000123360 0.000012085 0.000091451 0.000060345 -0.000040987 -0.000073268 0.000052910 0.000013769 -0.000096565 -0.000137061 0.000200407 -0.000011421 -0.000022549 0.000136036 0.000106291 0.000068300 -0.000015485 -0.000016709 0.000017852 0.000061286 0.000015167 0.000087681 -0.000077999 0.000048527 0.000188851 0.000053382 0.000029926 -0.000014252 -0.000021503 0.000002039 0.000030903 -0.000028081 0.000065780 -0.000102419 -0.000134786 -0.000057654 0.000024346 -0.000018916 0.000030267 -0.000057005 0.000036724 0.000058617 0.000053341 0.000275915 -0.000055876 -0.000187695 -0.000302612 -0.000103920 0.000041753 -0.000073237 0.000017469 0.000096941 0.000230263 0.000005830 -0.000043918 -0.000013121 -0.000036785 -0.000120341 -0.000182510 0.000082861 0.000005353 0.000018243 -0.000110532 0.000090868 -0.000003066 -0.000016333 -0.000011133 -0.000095777 -0.000099398 -0.000031631 0.000052245 -0.000020766 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:-2.3286,-1.2387,-.583;-2.5271,-.3357,-.2497;-3.1781,-1.6629,-.755;2.0573,1.1375,.6564;1.0307,-2.0386,.0312;-1.1335,-1.8961,.5613;-2.3795,1.3377,.3737;-1.7418,1.7352,-.2546;1.2516,1.7475,.8373;.5965,1.2424,1.4587;-3.1392,1.9318,.4106;.7518,1.876,-.0365;1.7115,-1.8442,-.6533;2.1025,-2.6933,-.8943;3.2072,.1584,.4008;2.7624,-.6169,-.0196;-.3497,-2.0281,1.1419;-.5279,-2.8221,1.6613;-.4834,.5199,2.2424;-1.2746,.8381,1.7592;-.405,-.4227,1.9761;-.2034,-.5729,-2.2864;.5353,-1.0288,-1.8351;-.9991,-.8832,-1.8091;-.215,1.9248,-1.285;-.0596,2.6001,-1.9573;-.1667,1.0409,-1.739;3.8174,.5064,-.2622; Gaussian 16 GINC-DEPAZ03 LAMSABHI Optimization basicity/ CONF2 water 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:-2.3286,-1.2387,-.583;-2.5271,-.3357,-.2497;-3.1781,-1.6629,-.755;2.0573,1.1375,.6564;1.0307,-2.0386,.0312;-1.1335,-1.8961,.5613;-2.3795,1.3377,.3737;-1.7418,1.7352,-.2546;1.2516,1.7475,.8373;.5965,1.2424,1.4587;-3.1392,1.9318,.4106;.7518,1.876,-.0365;1.7115,-1.8442,-.6533;2.1025,-2.6933,-.8943;3.2072,.1584,.4008;2.7624,-.6169,-.0196;-.3497,-2.0281,1.1419;-.5279,-2.8221,1.6613;-.4834,.5199,2.2424;-1.2746,.8381,1.7592;-.405,-.4227,1.9761;-.2034,-.5729,-2.2864;.5353,-1.0288,-1.8351;-.9991,-.8832,-1.8091;-.215,1.9248,-1.285;-.0596,2.6001,-1.9573;-.1667,1.0409,-1.739;3.8173,.5064,-.2622; Optimization basicity/ CONF2 water 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/water/CONF2/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 4 4 5 5 6 7 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 7 9 15 13 17 17 8 11 20 25 10 12 19 25 14 16 16 28 18 21 20 21 23 24 27 26 27 0.9828 0.9649 1.7805 1.7918 1.0266 1.5317 0.9849 1.7717 0.9843 0.9796 0.9651 1.8412 1.8516 1.0346 1.0149 1.5173 1.5798 0.9653 1.7355 0.9877 0.9659 0.9654 1.8099 0.9802 0.9827 0.9784 0.9784 1.7045 0.9655 0.9948 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 3 1 2 2 2 8 8 11 7 4 4 10 5 5 14 4 4 16 5 5 5 6 6 18 10 10 20 7 23 23 24 8 8 8 12 12 26 1 1 1 2 7 7 7 7 7 7 8 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 20 22 22 22 25 25 25 25 25 25 3 6 6 7 8 11 20 11 20 20 25 10 12 12 14 16 16 16 28 28 6 18 21 18 21 21 20 21 21 19 24 27 27 12 26 27 26 27 27 106.65 104.8831 122.8995 163.6225 102.0927 121.5576 93.3139 106.6904 101.6602 127.6334 159.2746 108.2242 108.0581 105.4926 106.251 107.7241 117.9018 103.5768 111.0039 105.967 104.5615 118.4346 108.5417 106.2963 97.3888 118.4212 99.5169 105.0722 104.0137 160.6393 103.961 106.0722 99.2729 93.5377 126.283 101.7125 118.252 107.6695 107.211 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 9 13 1 9 9 13 17 22 9 13 1 9 9 13 17 22 4 5 6 10 12 16 21 27 4 5 6 10 12 16 21 27 15 17 17 19 25 15 19 25 15 17 17 19 25 15 19 25 1 4 12 5 5 7 2 2 1 4 12 5 5 7 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.1048 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.1705 164.4184 179.2562 174.8966 169.6585 169.8477 171.5757 181.6467 169.8468 180.9177 186.6507 171.7008 177.8733 186.5391 175.8419 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3 6 2 2 2 3 3 3 1 1 1 10 10 12 12 4 4 12 12 4 4 4 10 10 10 5 5 14 14 14 14 14 16 16 16 2 11 20 2 8 11 7 7 7 5 5 6 6 18 18 10 21 23 23 23 24 24 24 1 1 1 1 1 1 1 1 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 8 8 8 17 17 17 17 17 17 19 19 22 22 22 22 22 22 2 2 17 17 17 17 17 17 7 7 7 15 15 15 15 19 19 19 19 25 25 25 25 25 25 15 15 15 15 17 17 17 17 17 17 8 8 8 20 20 20 25 25 25 19 19 19 19 19 19 20 20 25 25 25 25 25 25 7 7 5 18 21 5 18 21 8 11 20 16 28 16 28 20 21 20 21 8 26 27 8 26 27 4 28 4 28 6 18 21 6 18 21 25 25 25 19 19 19 12 26 27 10 20 10 20 10 20 7 7 8 12 26 8 12 26 -179.7123 48.5212 -110.7295 120.6964 -1.7727 127.1231 -1.4509 -123.9201 50.0269 168.4697 -52.6496 59.5934 172.7962 -53.2704 59.9323 -138.4888 -31.9134 -24.1288 82.4466 136.6067 -89.0179 34.3065 23.0893 157.4646 -79.2109 -55.7137 -171.2489 -175.9024 68.5624 -103.5827 14.9735 155.26 125.5465 -115.8974 24.3891 -49.221 -177.7574 46.7818 68.8032 -34.2712 -156.2371 -59.6068 171.0686 49.2612 5.7498 107.2387 -100.8439 0.645 146.9492 -111.5619 40.9935 -67.2824 -107.475 -11.9609 118.4149 -1.1079 94.4062 -135.218 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00046 0.00050 0.00108 0.00118 0.00153 0.00180 0.00190 0.00245 0.00308 0.00320 0.00428 0.00510 0.00556 0.00627 0.00668 0.00719 0.00763 0.00793 0.00854 0.00931 0.00986 0.01123 0.01140 0.01185 0.01216 0.01322 0.01329 0.01411 0.01500 0.01580 0.01660 0.01743 0.01771 0.01871 0.01931 0.02027 0.02134 0.02276 0.02391 0.02538 0.02759 0.02969 0.03310 0.03603 0.04321 0.04723 0.05109 0.05312 0.05586 0.05741 0.06207 0.06443 0.06558 0.06811 0.07975 0.10532 0.29341 0.33604 0.33903 0.39311 0.40343 0.42450 0.42762 0.43902 0.44711 0.44920 0.45578 0.45726 0.46300 0.52421 0.52522 0.52657 0.52680 0.52726 0.52729 0.60651 0.71274 Angle between quadratic step and forces= 70.59 degrees. 1 2 3 4 0.01688467 0.00072244 0.00000204 0.00000000 0.00091482 0.00022400 0.00022399 0.00022399 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 1.85731 1.82346 3.36457 3.38600 1.94008 2.89454 1.86115 3.34811 1.86012 1.85112 1.82377 3.47929 3.49907 1.95503 1.91786 2.86736 2.98532 1.82421 3.27971 1.86657 1.82533 1.82438 3.42031 1.85236 1.85699 1.84887 1.84890 3.22099 1.82452 1.87996 1.86139 1.83055 2.14500 2.85575 1.78185 2.12158 1.62863 1.86210 1.77431 2.22762 2.77987 1.88887 1.88597 1.84119 1.85443 1.88014 2.05777 1.80776 1.93738 1.84947 1.82494 2.06707 1.89441 1.85522 1.69976 2.06684 1.73690 1.83386 1.81538 2.80368 1.81446 1.85131 1.73264 1.63254 2.20405 1.77522 2.06389 1.87919 1.87119 3.09106 2.98749 2.86964 3.12861 3.05252 2.96110 2.96440 2.99456 3.17033 2.96439 3.15761 3.25767 2.99674 3.10447 3.25572 3.06902 -3.13657 0.84685 -1.93259 2.10655 -0.03094 2.21872 -0.02532 -2.16281 0.87313 2.94035 -0.91891 1.04010 3.01586 -0.92974 1.04602 -2.41709 -0.55699 -0.42113 1.43896 2.38424 -1.55366 0.59876 0.40298 2.74828 -1.38249 -0.97239 -2.98886 -3.07008 1.19664 -1.80786 0.26134 2.70980 2.19120 -2.02279 0.42567 -0.85907 -3.10245 0.81650 1.20084 -0.59814 -2.72685 -1.04033 2.98571 0.85977 0.10035 1.87167 -1.76006 0.01126 2.56475 -1.94712 0.71547 -1.17430 -1.87579 -0.20876 2.06673 -0.01934 1.64770 -2.36000 0.00004 0.00003 0.00002 0.00006 0.00006 -0.00000 0.00010 -0.00003 0.00001 0.00009 0.00002 -0.00007 0.00012 -0.00002 0.00004 0.00002 0.00015 0.00001 -0.00011 0.00007 0.00001 0.00001 -0.00005 0.00004 0.00004 -0.00005 0.00019 -0.00008 0.00002 0.00003 -0.00004 0.00010 0.00003 0.00004 0.00015 0.00007 -0.00014 -0.00006 0.00002 -0.00001 -0.00013 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00003 0.00005 -0.00006 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00003 0.00004 0.00010 -0.00006 0.00004 0.00019 0.00002 0.00005 -0.00005 -0.00005 0.00010 -0.00005 0.00002 -0.00001 -0.00001 -0.00000 0.00014 0.00001 0.00003 0.00001 0.00007 0.00002 -0.00015 0.00004 -0.00004 0.00001 -0.00004 0.00012 0.00010 0.00003 0.00003 -0.00005 -0.00000 0.00001 -0.00006 -0.00002 -0.00001 0.00007 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00005 -0.00001 0.00005 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00005 -0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00004 -0.00002 -0.00002 0.00015 0.00002 0.00005 0.00007 -0.00006 0.00002 0.00004 0.00006 0.00014 -0.00000 0.00004 -0.00001 0.00003 -0.00001 0.00003 -0.00003 -0.00008 -0.00004 -0.00001 -0.00002 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00072 0.00003 0.00326 0.00471 0.00056 -0.00099 0.00012 -0.00146 -0.00066 -0.00131 -0.00008 -0.01540 0.02722 0.00036 0.00021 -0.00210 0.00193 -0.00002 -0.00801 0.00073 0.00007 -0.00002 0.00238 0.00085 -0.00016 -0.00049 0.00097 -0.00731 0.00009 0.00065 0.00022 0.01794 0.02256 -0.00090 0.02476 0.02203 -0.03735 0.00120 0.01208 -0.01478 -0.02587 -0.00076 -0.00207 -0.00167 0.00038 0.00845 0.00501 0.00162 -0.00617 -0.00005 0.00390 0.01453 -0.00952 0.00023 -0.00976 -0.00254 0.00391 0.00604 0.00134 0.02234 -0.00016 0.00813 0.00906 0.00278 0.02243 -0.01016 -0.00718 -0.01013 -0.00164 0.00095 -0.00195 -0.00918 0.00160 -0.00079 0.00407 -0.00765 0.00469 -0.00145 -0.00005 -0.00664 0.00150 0.00204 -0.00037 -0.00450 0.00067 0.09107 0.05206 0.00749 -0.01730 -0.00523 -0.02656 -0.05136 -0.03928 -0.04105 -0.00661 -0.04745 -0.01971 -0.02164 -0.01686 -0.01878 0.02179 0.02569 0.01818 0.02208 0.00928 0.03815 0.01954 0.01154 0.04041 0.02181 0.00328 0.00903 -0.00803 -0.00228 0.00236 0.01467 0.01446 -0.01070 0.00162 0.00141 0.00333 -0.03663 -0.02726 0.09804 0.07973 0.07616 0.01115 0.00326 -0.00000 -0.01349 -0.00856 -0.01204 -0.00711 -0.00238 0.00255 -0.08436 -0.09237 -0.01991 -0.02044 -0.04081 -0.01506 -0.01559 -0.03596 -0.00077 0.00003 0.00305 0.00469 0.00059 -0.00095 0.00015 -0.00144 -0.00087 -0.00121 -0.00008 -0.01532 0.02735 0.00020 0.00034 -0.00226 0.00209 -0.00002 -0.00806 0.00069 0.00007 -0.00002 0.00242 0.00090 -0.00010 -0.00049 0.00097 -0.00730 0.00009 0.00065 -0.00025 0.01743 0.02222 -0.00043 0.02461 0.02117 -0.03688 0.00103 0.01191 -0.01483 -0.02611 -0.00073 -0.00196 -0.00179 0.00033 0.00849 0.00494 0.00162 -0.00613 -0.00007 0.00376 0.01458 -0.00952 0.00005 -0.00974 -0.00249 0.00336 0.00595 0.00200 0.02165 -0.00024 0.00812 0.00904 0.00294 0.02245 -0.01031 -0.00739 -0.01025 -0.00165 0.00108 -0.00192 -0.00891 0.00169 -0.00102 0.00399 -0.00717 0.00466 -0.00109 -0.00031 -0.00706 0.00186 0.00227 -0.00033 -0.00434 0.00064 0.09117 0.05240 0.00755 -0.01739 -0.00520 -0.02659 -0.05154 -0.03934 -0.04146 -0.00612 -0.04707 -0.01979 -0.02164 -0.01690 -0.01875 0.02130 0.02572 0.01773 0.02214 0.00912 0.03810 0.01948 0.01140 0.04039 0.02176 0.00335 0.00908 -0.00802 -0.00229 0.00239 0.01459 0.01454 -0.01080 0.00140 0.00135 0.00313 -0.03661 -0.02696 0.09779 0.07985 0.07688 0.01131 0.00311 0.00006 -0.01348 -0.00893 -0.01207 -0.00753 -0.00241 0.00213 -0.08441 -0.09234 -0.02005 -0.02038 -0.04080 -0.01515 -0.01549 -0.03590 1.85654 1.82349 3.36761 3.39069 1.94067 2.89359 1.86130 3.34667 1.85925 1.84991 1.82370 3.46397 3.52642 1.95524 1.91820 2.86511 2.98741 1.82419 3.27165 1.86726 1.82540 1.82436 3.42273 1.85326 1.85689 1.84838 1.84988 3.21369 1.82461 1.88061 1.86114 1.84799 2.16722 2.85532 1.80646 2.14276 1.59175 1.86313 1.78622 2.21279 2.75376 1.88813 1.88401 1.83940 1.85476 1.88863 2.06272 1.80938 1.93125 1.84941 1.82870 2.08165 1.88489 1.85527 1.69001 2.06435 1.74025 1.83981 1.81738 2.82534 1.81423 1.85943 1.74168 1.63548 2.22650 1.76491 2.05650 1.86893 1.86954 3.09215 2.98556 2.86073 3.13030 3.05150 2.96509 2.95723 2.99923 3.16924 2.96407 3.15055 3.25953 2.99901 3.10414 3.25138 3.06966 -3.04540 0.89926 -1.92504 2.08916 -0.03614 2.19213 -0.07686 -2.20215 0.83167 2.93423 -0.96598 1.02031 2.99422 -0.94664 1.02727 -2.39578 -0.53128 -0.40340 1.46110 2.39335 -1.51555 0.61824 0.41439 2.78867 -1.36073 -0.96904 -2.97978 -3.07810 1.19435 -1.80547 0.27593 2.72434 2.18040 -2.02139 0.42702 -0.85594 -3.13906 0.78953 1.29863 -0.51829 -2.64998 -1.02902 2.98882 0.85983 0.08687 1.86273 -1.77213 0.00373 2.56233 -1.94499 0.63107 -1.26664 -1.89584 -0.22914 2.02593 -0.03449 1.63221 -2.39590 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000058 0.064918 0.017432 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.299576e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 638.2560211079 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) -0.0281158903 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.982845 0.000000 0.964936 1.562228 0.000000 5.139976 4.899851 6.102796 0.000000 3.507411 3.954327 4.298027 3.396006 0.000000 1.780452 2.243861 2.442837 4.403828 2.232696 0.000000 2.748766 1.791794 3.303784 4.450348 4.811027 3.470637 0.000000 3.049039 2.214834 3.722980 3.952258 4.691485 3.771288 0.979571 0.000000 4.873699 4.449718 5.812785 1.026646 3.877284 4.363601 3.683466 3.186346 0.000000 4.345210 3.894341 5.252488 1.669924 3.604322 3.694401 3.169071 2.940382 1.034559 0.000000 3.419990 2.439667 3.779103 5.262613 5.770234 4.324157 0.965098 1.560129 4.415328 3.940703 0.000000 4.414657 3.960842 5.337043 1.652260 3.925150 4.259221 3.203612 2.507025 1.014890 1.631329 3.916985 0.000000 4.085895 4.517166 4.894072 3.274987 0.984880 3.093922 5.283540 4.989646 3.915838 3.902655 6.238548 3.891211 0.000000 4.674102 5.235156 5.381971 4.133020 1.560117 3.636734 6.159920 5.899071 4.841808 4.826379 7.111183 4.841348 0.965328 0.000000 5.793525 5.792183 6.739787 1.531725 3.114592 4.805040 5.709866 5.235269 2.557360 3.018225 6.589488 3.028279 2.712635 3.321107 0.000000 5.159725 5.301995 6.076563 2.008022 2.241172 4.141516 5.514932 5.086784 2.933819 3.214561 6.442806 3.202744 1.735546 2.347762 0.987748 0.000000 2.741309 3.089029 3.425155 4.006321 1.771744 0.984333 4.004853 4.248633 4.112407 3.419306 4.898640 4.224223 2.739576 3.256027 4.240415 3.609115 0.000000 3.284350 3.719066 3.769105 4.834480 2.387471 1.560211 4.731891 5.090592 4.972633 4.222064 5.566238 5.156838 3.365812 3.669647 4.941958 4.302846 0.965420 0.000000 3.805323 3.334557 4.583690 3.058098 3.705049 3.014265 2.784982 3.048874 2.547786 1.517344 3.521660 2.925420 4.334905 5.181671 4.140302 4.116299 2.778676 3.392475 0.000000 3.302975 2.642311 4.024765 3.522477 4.071293 2.988402 1.841163 2.253545 2.838788 1.937784 2.547798 2.899703 4.683131 5.560222 4.732202 4.645291 3.074302 3.736899 0.980227 0.000000 3.303789 3.076518 4.084931 3.199858 2.907656 2.168655 3.092813 3.379332 2.958205 2.010831 3.933223 3.266966 3.662474 4.436395 3.983326 3.748711 1.809950 2.423070 0.982676 1.546934 0.000000 2.803795 3.099019 3.518810 4.086105 3.007072 3.274959 3.932121 3.438297 4.154366 4.237967 4.708066 3.459952 2.819597 3.427960 4.403148 3.733114 3.727213 4.555042 4.667107 4.416388 4.269820 0.000000 3.132719 3.517455 3.918950 3.635552 2.179042 3.046316 4.356075 3.914468 3.919575 4.001397 5.225943 3.423436 1.856068 2.472133 3.680715 2.902699 3.262577 4.070764 4.479065 4.436206 3.971959 0.978378 0.000000 1.843149 2.250836 2.543023 4.416321 2.973499 2.581254 3.406221 3.134342 4.357748 4.212180 4.175061 3.717659 3.099520 3.705805 4.864309 4.173997 3.231244 4.003131 4.318440 3.971270 3.859052 0.978397 1.541550 0.000000 3.868825 3.395191 4.683169 3.090649 4.358037 4.341863 2.789435 1.851630 2.585842 2.941388 3.380239 1.579761 4.279676 5.181663 4.203954 4.114143 4.640370 5.595679 3.806287 3.401542 4.022599 2.690947 3.096672 2.962145 0.000000 4.666209 4.197999 5.416961 3.667640 5.163369 5.264276 3.522639 2.544913 3.202490 3.733947 3.941755 2.207210 4.958720 5.815857 4.711070 4.697576 5.577555 6.535589 4.705702 4.288681 4.972713 3.193246 3.679398 3.610833 0.965493 0.000000 3.347625 3.111960 4.164963 3.270088 3.748414 3.853834 3.073730 2.272908 3.024618 3.293629 3.774915 2.106984 3.609735 4.450462 4.091529 3.779448 4.213256 5.158989 4.027736 3.674973 4.000047 1.704476 2.187651 2.097604 0.994834 1.578062 0.000000 6.396993 6.400129 7.340652 2.083220 3.785359 5.564304 6.284632 5.693324 3.054899 3.725169 7.132879 3.365193 3.180047 3.684889 0.965923 1.559988 5.075367 5.801724 4.976869 5.488562 4.868402 4.629112 3.950042 5.246179 4.395196 4.720970 4.282457 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2271,1.5097,.1741;-2.4962,.5745,.0361;-3.0394,2.0299,.202;1.9619,-1.4352,-.2714;1.2114,1.8737,-.4143;-.9365,1.795,-1.0187;-2.4817,-1.202,-.1967;-1.9061,-1.5005,.5376;1.1102,-2.0019,-.3586;.5271,-1.5959,-1.1105;-3.2912,-1.7249,-.1445;.57,-1.8908,.4934;1.8466,1.7815,.3327;2.3055,2.6279,.4031;3.1874,-.5216,-.1734;2.8015,.3617,.0419;-.1237,1.7293,-1.5701;-.2092,2.3995,-2.2597;-.4529,-.98,-2.0917;-1.2869,-1.1164,-1.5949;-.2973,-.0115,-2.0343;-.2344,1.068,2.0964;.5589,1.3496,1.5976;-.9806,1.3285,1.5196;-.441,-1.5804,1.667;-.3726,-2.0993,2.4783;-.3274,-.6246,1.9184;3.7389,-.762,.5823; 0.8313122 0.6745210 0.6027421 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.93D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.775687333897 -688.775687334 1 6.863642379115e+02 -2.889851720330e+03 8.764730100841e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. 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= 3.73D+01 1.18D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.23D+00 1.49D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.18D-02 1.15D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.05D-05 4.77D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.09D-08 1.93D-05. 46 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.58D-11 6.91D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.37D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 469 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.063 1.062 97.021 0.922 -1.273 94.148 93.252 1.091 90.794 1.248 -2.064 87.692 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9141.500S Tue Aug 1 13:04:42 2023 -19.17543 -19.14116 -19.13809 -19.13785 -19.13687 -19.13558 -19.13523 -19.13066 -19.12013 -1.08066 -1.03736 -1.03289 -1.02890 -1.02342 -1.02027 -1.01426 -1.01074 -1.00111 -0.57867 -0.56899 -0.55824 -0.55269 -0.54937 -0.54446 -0.54147 -0.53536 -0.53335 -0.52636 -0.45044 -0.44120 -0.42683 -0.41769 -0.41542 -0.40277 -0.39920 -0.39473 -0.37853 -0.34397 -0.34035 -0.33831 -0.33556 -0.33365 -0.33091 -0.32990 -0.32350 0.00082 0.03448 0.04096 0.05574 0.06790 0.07127 0.09124 0.10052 0.10393 0.10810 0.12561 0.12962 0.13289 0.14394 0.14670 0.15035 0.15371 0.16180 0.16919 0.17487 0.18427 0.19511 0.19844 0.20737 0.21065 0.21669 0.22203 0.23207 0.24174 0.24385 0.24512 0.25054 0.25603 0.25766 0.26515 0.26598 0.26772 0.27404 0.27879 0.28225 0.29242 0.29887 0.30190 0.30893 0.31454 0.32841 0.35343 0.39112 0.41726 0.43933 0.44722 0.45704 0.46545 0.47018 0.48842 0.50227 0.51664 0.52778 0.54064 0.54901 0.55098 0.55697 0.56354 0.58010 0.58435 0.59624 0.60410 0.60984 0.62282 0.64522 0.65460 0.65623 0.67215 0.69090 0.91420 0.92686 0.93288 0.94709 0.95546 0.96967 0.98633 0.99634 1.00052 1.00867 1.02323 1.03035 1.03973 1.04525 1.04783 1.05114 1.06623 1.07163 1.07841 1.08935 1.09386 1.11044 1.11610 1.11940 1.13058 1.14931 1.17717 1.19007 1.20391 1.24904 1.26704 1.27676 1.28473 1.28726 1.30208 1.31227 1.31406 1.34271 1.34889 1.34968 1.37523 1.38210 1.40789 1.41928 1.43369 1.45290 1.45753 1.48696 1.50023 1.51480 1.53362 1.54191 1.56189 1.56568 1.58288 1.59807 1.60882 1.61705 1.62492 1.65554 1.66653 1.67329 1.69352 1.70364 1.72820 1.74503 1.75450 1.77574 1.81272 1.81947 1.83174 1.86981 1.88978 2.00641 2.02902 2.03612 2.04343 2.05049 2.05289 2.18759 2.19537 2.22184 2.25577 2.26880 2.29957 2.31238 2.33278 2.34955 2.37172 2.38079 2.41200 2.44423 2.48517 2.54465 2.55320 2.55968 2.57558 2.58995 2.63077 2.66890 2.68438 2.69384 2.70605 2.73045 2.73722 2.76779 2.79015 2.81611 2.83687 2.85001 2.89311 2.91182 3.07402 3.08152 3.08501 3.09345 3.09598 3.10311 3.11964 3.12638 3.14296 3.14748 3.16062 3.16517 3.16638 3.18810 3.19286 3.19755 3.26803 3.28159 3.29810 3.30394 3.31194 3.32236 3.33368 3.34178 3.35113 3.39297 3.51758 3.65961 3.67556 3.68354 3.70109 3.71685 3.72049 3.74131 3.75797 3.85543 3.88273 3.90401 3.90920 3.91535 3.92151 3.92555 3.93945 3.95152 3.97447 4.95681 4.99127 5.00611 5.01925 5.02935 5.04280 5.04724 5.06325 5.16010 5.36445 5.39747 5.41034 5.42586 5.45463 5.46094 5.49468 5.50499 5.63823 5.63886 5.65429 5.65734 5.66499 5.67382 5.70303 5.72167 5.72631 5.75531 49.85781 49.90071 49.91525 49.91959 49.92154 49.92504 49.93300 49.93984 49.97176 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 -0.745140 0.390617 0.370114 0.513508 0.383934 0.396357 -0.723185 0.375869 -0.637215 0.458988 0.374544 0.471623 -0.709799 0.351531 -0.737828 0.421191 -0.725996 0.354879 -0.706456 0.364233 0.391734 -0.726534 0.365500 0.370097 -0.769292 0.369467 0.424023 0.333234 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 0.015591 0.027228 0.806904 0.025667 0.016597 0.025239 0.049512 0.009064 0.024199 1.00000 -1.07713656e+00 7.92183718e-01 8.01117689e-01 1.00062858e+02 1.06180383e+00 9.70212381e+01 9.22274642e-01 -1.27340894e+00 9.41476001e+01 -11.5017 -10.1992 -0.0010 -0.0009 -0.0002 9.2796 42.7739 57.2462 67.4208 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 42.7252 57.2325 67.2543 70.0553 75.3636 84.5237 101.6203 124.3745 173.2229 176.0161 180.6680 182.3013 194.7453 199.5948 215.3349 226.9928 239.9546 244.9217 247.4037 253.3609 287.1778 291.1331 301.3943 310.4828 315.5619 324.6976 352.5105 398.4726 430.6451 461.4974 482.3106 491.6670 517.3585 529.7005 545.0374 600.2631 646.4873 682.3181 717.2622 726.7110 738.9489 756.6225 769.3243 823.0566 867.8018 925.7930 974.0680 1040.8526 1351.1303 1596.5823 1598.0246 1606.2682 1609.6360 1614.3836 1623.7152 1656.1294 1657.8751 1709.2089 1767.9135 2432.8098 2615.3571 2867.2364 3195.6334 3334.6130 3383.7624 3412.1745 3440.3021 3476.1633 3500.7172 3530.8563 3541.5106 3559.7176 3819.1665 3823.7211 3828.8220 3830.4795 3832.4719 3834.0008 5.2740 6.0345 6.4527 5.8604 5.5682 6.3005 6.4095 6.7198 2.2456 3.0397 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0.156792 0.361027 20 0.141734e+01 0.151474 0.348781 21 0.133354e+01 0.125006 0.287837 22 0.132518e+01 0.122276 0.281551 23 0.130469e+01 0.115506 0.265963 24 0.128785e+01 0.109865 0.252974 25 0.127894e+01 0.106849 0.246028 26 0.126373e+01 0.101655 0.234070 27 0.122321e+01 0.087503 0.201482 28 0.117121e+01 0.068635 0.158037 29 0.114307e+01 0.058072 0.133715 30 0.112088e+01 0.049561 0.114118 31 0.110808e+01 0.044573 0.102633 32 0.110282e+01 0.042505 0.097872 33 0.108976e+01 0.037330 0.085954 34 0.108413e+01 0.035082 0.080778 35 0.107766e+01 0.032483 0.074794 36 0.105843e+01 0.024663 0.056789 0.100000e+01 0.000000 0.000000 0.818741e+08 7.913146 18.220693 0.149287e+07 6.174022 14.216212 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7378 2.0135 2.0362 3.9618 -26.1607 -35.7373 -60.6439 4.8847 7.1654 -19.6081 14.6866 5.1100 -19.7966 4.8847 7.1654 -19.6081 -43.9484 41.3252 4.8280 -10.8898 8.1719 29.8630 2.3392 -3.7270 2.3221 2.0060 -724.3562 -666.8894 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7756873 2.77E-9 9.547E-5 0.2335514 0.2551088 -688.5205785 -688.5196343 -688.5898543 10.9154133,9.6085905,-20.5240039,-2.184484,-5.712428,-8.6877955 C01 [X(H19O9)] -1.0928109 -0.4946565 -0.9953125 -0.8735589 0.0259446 -0.0087922 -0.0123393 -1.0807831 0.0183696 -0.0239591 0.0152399 -1.0296261 0.3041343 0.0280779 0.0019795 0.0115699 0.9500013 0.182128 -0.008275 0.1805222 0.4789541 0.2924673 -0.0110937 -0.0039859 0.0463603 0.397347 -0.0061518 0.0190597 -0.0092753 0.4207893 1.2218847 -0.5801762 -0.1786598 -0.5916549 0.8051415 0.150084 -0.1774338 0.1537793 0.4012863 0.8006564 0.0227926 -0.3129989 0.0120556 0.3089867 -0.0002908 -0.3169716 -0.017341 0.6749204 0.6895711 -0.1868839 0.2841043 -0.1998277 0.4303998 -0.1117121 0.2923244 -0.1007085 0.6438734 -0.9998976 -0.0451062 0.00871 -0.0675777 -0.9221746 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-0.000110513 0.000090871 -0.000003055 -0.000016340 -0.000011131 -0.000095789 -0.000099394 -0.000031646 0.000052231 -0.000020743 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:-2.3286,-1.2387,-.583;-2.5271,-.3357,-.2497;-3.1781,-1.6629,-.755;2.0573,1.1375,.6564;1.0307,-2.0386,.0312;-1.1335,-1.8961,.5613;-2.3795,1.3377,.3737;-1.7418,1.7352,-.2546;1.2516,1.7475,.8373;.5965,1.2424,1.4587;-3.1392,1.9318,.4106;.7518,1.876,-.0365;1.7115,-1.8442,-.6533;2.1025,-2.6933,-.8943;3.2072,.1584,.4008;2.7624,-.6169,-.0196;-.3497,-2.0281,1.1419;-.5279,-2.8221,1.6613;-.4834,.5199,2.2424;-1.2746,.8381,1.7592;-.405,-.4227,1.9761;-.2034,-.5729,-2.2864;.5353,-1.0288,-1.8351;-.9991,-.8832,-1.8091;-.215,1.9248,-1.285;-.0596,2.6001,-1.9573;-.1667,1.0409,-1.739;3.8174,.5064,-.2622; 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 scrf=(smd,Solvent=Water) 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:-2.3286,-1.2387,-.583;-2.5271,-.3357,-.2497;-3.1781,-1.6629,-.755;2.0573,1.1375,.6564;1.0307,-2.0386,.0312;-1.1335,-1.8961,.5613;-2.3795,1.3377,.3737;-1.7418,1.7352,-.2546;1.2516,1.7475,.8373;.5965,1.2424,1.4587;-3.1392,1.9318,.4106;.7518,1.876,-.0365;1.7115,-1.8442,-.6533;2.1025,-2.6933,-.8943;3.2072,.1584,.4008;2.7624,-.6169,-.0196;-.3497,-2.0281,1.1419;-.5279,-2.8221,1.6613;-.4834,.5199,2.2424;-1.2746,.8381,1.7592;-.405,-.4227,1.9761;-.2034,-.5729,-2.2864;.5353,-1.0288,-1.8351;-.9991,-.8832,-1.8091;-.215,1.9248,-1.285;-.0596,2.6001,-1.9573;-.1667,1.0409,-1.739;3.8173,.5064,-.2622; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF2 water 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 45 638.2560211079 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) -0.0281158903 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982845 0.000000 0.964936 1.562228 0.000000 5.139976 4.899851 6.102796 0.000000 3.507411 3.954327 4.298027 3.396006 0.000000 1.780452 2.243861 2.442837 4.403828 2.232696 0.000000 2.748766 1.791794 3.303784 4.450348 4.811027 3.470637 0.000000 3.049039 2.214834 3.722980 3.952258 4.691485 3.771288 0.979571 0.000000 4.873699 4.449718 5.812785 1.026646 3.877284 4.363601 3.683466 3.186346 0.000000 4.345210 3.894341 5.252488 1.669924 3.604322 3.694401 3.169071 2.940382 1.034559 0.000000 3.419990 2.439667 3.779103 5.262613 5.770234 4.324157 0.965098 1.560129 4.415328 3.940703 0.000000 4.414657 3.960842 5.337043 1.652260 3.925150 4.259221 3.203612 2.507025 1.014890 1.631329 3.916985 0.000000 4.085895 4.517166 4.894072 3.274987 0.984880 3.093922 5.283540 4.989646 3.915838 3.902655 6.238548 3.891211 0.000000 4.674102 5.235156 5.381971 4.133020 1.560117 3.636734 6.159920 5.899071 4.841808 4.826379 7.111183 4.841348 0.965328 0.000000 5.793525 5.792183 6.739787 1.531725 3.114592 4.805040 5.709866 5.235269 2.557360 3.018225 6.589488 3.028279 2.712635 3.321107 0.000000 5.159725 5.301995 6.076563 2.008022 2.241172 4.141516 5.514932 5.086784 2.933819 3.214561 6.442806 3.202744 1.735546 2.347762 0.987748 0.000000 2.741309 3.089029 3.425155 4.006321 1.771744 0.984333 4.004853 4.248633 4.112407 3.419306 4.898640 4.224223 2.739576 3.256027 4.240415 3.609115 0.000000 3.284350 3.719066 3.769105 4.834480 2.387471 1.560211 4.731891 5.090592 4.972633 4.222064 5.566238 5.156838 3.365812 3.669647 4.941958 4.302846 0.965420 0.000000 3.805323 3.334557 4.583690 3.058098 3.705049 3.014265 2.784982 3.048874 2.547786 1.517344 3.521660 2.925420 4.334905 5.181671 4.140302 4.116299 2.778676 3.392475 0.000000 3.302975 2.642311 4.024765 3.522477 4.071293 2.988402 1.841163 2.253545 2.838788 1.937784 2.547798 2.899703 4.683131 5.560222 4.732202 4.645291 3.074302 3.736899 0.980227 0.000000 3.303789 3.076518 4.084931 3.199858 2.907656 2.168655 3.092813 3.379332 2.958205 2.010831 3.933223 3.266966 3.662474 4.436395 3.983326 3.748711 1.809950 2.423070 0.982676 1.546934 0.000000 2.803795 3.099019 3.518810 4.086105 3.007072 3.274959 3.932121 3.438297 4.154366 4.237967 4.708066 3.459952 2.819597 3.427960 4.403148 3.733114 3.727213 4.555042 4.667107 4.416388 4.269820 0.000000 3.132719 3.517455 3.918950 3.635552 2.179042 3.046316 4.356075 3.914468 3.919575 4.001397 5.225943 3.423436 1.856068 2.472133 3.680715 2.902699 3.262577 4.070764 4.479065 4.436206 3.971959 0.978378 0.000000 1.843149 2.250836 2.543023 4.416321 2.973499 2.581254 3.406221 3.134342 4.357748 4.212180 4.175061 3.717659 3.099520 3.705805 4.864309 4.173997 3.231244 4.003131 4.318440 3.971270 3.859052 0.978397 1.541550 0.000000 3.868825 3.395191 4.683169 3.090649 4.358037 4.341863 2.789435 1.851630 2.585842 2.941388 3.380239 1.579761 4.279676 5.181663 4.203954 4.114143 4.640370 5.595679 3.806287 3.401542 4.022599 2.690947 3.096672 2.962145 0.000000 4.666209 4.197999 5.416961 3.667640 5.163369 5.264276 3.522639 2.544913 3.202490 3.733947 3.941755 2.207210 4.958720 5.815857 4.711070 4.697576 5.577555 6.535589 4.705702 4.288681 4.972713 3.193246 3.679398 3.610833 0.965493 0.000000 3.347625 3.111960 4.164963 3.270088 3.748414 3.853834 3.073730 2.272908 3.024618 3.293629 3.774915 2.106984 3.609735 4.450462 4.091529 3.779448 4.213256 5.158989 4.027736 3.674973 4.000047 1.704476 2.187651 2.097604 0.994834 1.578062 0.000000 6.396993 6.400129 7.340652 2.083220 3.785359 5.564304 6.284632 5.693324 3.054899 3.725169 7.132879 3.365193 3.180047 3.684889 0.965923 1.559988 5.075367 5.801724 4.976869 5.488562 4.868402 4.629112 3.950042 5.246179 4.395196 4.720970 4.282457 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2271,1.5097,.1741;-2.4962,.5745,.0361;-3.0394,2.0299,.202;1.9619,-1.4352,-.2714;1.2114,1.8737,-.4143;-.9365,1.795,-1.0187;-2.4817,-1.202,-.1967;-1.9061,-1.5005,.5376;1.1102,-2.0019,-.3586;.5271,-1.5959,-1.1105;-3.2912,-1.7249,-.1445;.57,-1.8908,.4934;1.8466,1.7815,.3327;2.3055,2.6279,.4031;3.1874,-.5216,-.1734;2.8015,.3617,.0419;-.1237,1.7293,-1.5701;-.2092,2.3995,-2.2597;-.4529,-.98,-2.0917;-1.2869,-1.1164,-1.5949;-.2973,-.0115,-2.0343;-.2344,1.068,2.0964;.5589,1.3496,1.5976;-.9806,1.3285,1.5196;-.441,-1.5804,1.667;-.3726,-2.0993,2.4783;-.3274,-.6246,1.9184;3.7389,-.762,.5823; 0.8313122 0.6745210 0.6027421 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.93D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.775687333894 -688.775687334 1 6.863642284169e+02 -2.889851718310e+03 8.764730175584e+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. PT147S Tue Aug 1 13:05:01 2023 -19.17543 -19.14116 -19.13808 -19.13785 -19.13687 -19.13558 -19.13523 -19.13067 -19.12013 -1.08066 -1.03735 -1.03289 -1.02890 -1.02342 -1.02027 -1.01426 -1.01074 -1.00111 -0.57867 -0.56899 -0.55824 -0.55269 -0.54937 -0.54446 -0.54147 -0.53536 -0.53335 -0.52636 -0.45044 -0.44120 -0.42683 -0.41769 -0.41542 -0.40277 -0.39920 -0.39473 -0.37853 -0.34397 -0.34035 -0.33831 -0.33556 -0.33365 -0.33091 -0.32990 -0.32350 0.00082 0.03448 0.04096 0.05574 0.06790 0.07127 0.09124 0.10052 0.10393 0.10810 0.12561 0.12962 0.13289 0.14394 0.14670 0.15035 0.15371 0.16180 0.16919 0.17487 0.18427 0.19511 0.19844 0.20737 0.21065 0.21669 0.22203 0.23207 0.24174 0.24385 0.24512 0.25054 0.25603 0.25766 0.26515 0.26598 0.26772 0.27404 0.27879 0.28225 0.29242 0.29887 0.30190 0.30893 0.31454 0.32841 0.35343 0.39112 0.41726 0.43933 0.44722 0.45704 0.46545 0.47018 0.48842 0.50227 0.51664 0.52778 0.54064 0.54901 0.55098 0.55697 0.56354 0.58010 0.58435 0.59624 0.60410 0.60984 0.62282 0.64522 0.65460 0.65623 0.67215 0.69090 0.91420 0.92686 0.93288 0.94709 0.95546 0.96967 0.98633 0.99634 1.00052 1.00867 1.02323 1.03035 1.03973 1.04525 1.04783 1.05114 1.06623 1.07163 1.07841 1.08935 1.09386 1.11044 1.11610 1.11940 1.13058 1.14931 1.17717 1.19007 1.20391 1.24904 1.26704 1.27676 1.28473 1.28726 1.30208 1.31227 1.31406 1.34271 1.34889 1.34968 1.37523 1.38210 1.40789 1.41928 1.43369 1.45290 1.45753 1.48696 1.50023 1.51480 1.53362 1.54191 1.56189 1.56568 1.58288 1.59807 1.60882 1.61705 1.62492 1.65554 1.66653 1.67329 1.69352 1.70364 1.72820 1.74503 1.75450 1.77574 1.81272 1.81947 1.83174 1.86981 1.88978 2.00641 2.02902 2.03612 2.04343 2.05049 2.05289 2.18759 2.19537 2.22184 2.25577 2.26880 2.29957 2.31238 2.33278 2.34955 2.37172 2.38079 2.41200 2.44423 2.48517 2.54465 2.55320 2.55968 2.57558 2.58995 2.63077 2.66890 2.68438 2.69384 2.70605 2.73045 2.73722 2.76779 2.79015 2.81611 2.83687 2.85001 2.89311 2.91182 3.07402 3.08152 3.08501 3.09345 3.09598 3.10311 3.11964 3.12638 3.14296 3.14748 3.16062 3.16517 3.16638 3.18810 3.19286 3.19755 3.26803 3.28159 3.29810 3.30394 3.31194 3.32236 3.33368 3.34178 3.35113 3.39297 3.51758 3.65961 3.67556 3.68354 3.70109 3.71685 3.72049 3.74131 3.75797 3.85543 3.88273 3.90401 3.90920 3.91535 3.92151 3.92555 3.93945 3.95152 3.97447 4.95681 4.99127 5.00611 5.01925 5.02935 5.04280 5.04724 5.06325 5.16010 5.36445 5.39747 5.41034 5.42586 5.45463 5.46094 5.49469 5.50499 5.63823 5.63886 5.65429 5.65734 5.66499 5.67382 5.70303 5.72167 5.72631 5.75531 49.85781 49.90071 49.91526 49.91959 49.92154 49.92504 49.93300 49.93984 49.97176 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 -0.745140 0.390617 0.370114 0.513508 0.383934 0.396356 -0.723185 0.375869 -0.637214 0.458988 0.374544 0.471622 -0.709799 0.351531 -0.737829 0.421191 -0.725995 0.354878 -0.706457 0.364234 0.391734 -0.726534 0.365500 0.370097 -0.769291 0.369467 0.424023 0.333235 1.00000 -2.7378 2.0135 2.0362 3.9618 -26.1608 -35.7373 -60.6439 4.8847 7.1654 -19.6081 14.6866 5.1100 -19.7966 4.8847 7.1654 -19.6081 -43.9484 41.3252 4.8280 -10.8898 8.1719 29.8630 2.3392 -3.7270 2.3221 2.0060 -724.3562 -666.8896 -666.2169 17.3735 105.1161 65.8192 -98.2045 1.0590 -160.2951 -170.1217 -292.1457 -185.3204 -11.2249 13.7044 0.3242 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ03 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF2water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7756873 RMSD=4.242e-09 Dipole=-1.0928106,-0.4946562,-0.9953134 Quadrupole=10.9154129,9.6085917,-20.5240046,-2.1844844,-5.7124273,-8.6877965 PG=C01 [X(H19O9)] 0 -2.3286367911 -1.2387070721 -0.583001641 0 -2.5271262754 -0.335667521 -0.2496748641 0 -3.1781198911 -1.6628624866 -0.7549644553 0 2.0573311812 1.1375491769 0.656371177 0 1.0306529065 -2.0386079856 0.0312171881 0 -1.1335125136 -1.8961252075 0.5613268193 0 -2.3795186457 1.3376938014 0.3737022903 0 -1.7417731478 1.7352464401 -0.2546229537 0 1.2515998622 1.7475095738 0.8373343257 0 0.5965175698 1.242406697 1.4586637784 0 -3.139197313 1.9317797361 0.4106470385 0 0.7517773651 1.8760358893 -0.0365425963 0 1.711536284 -1.8441766756 -0.6533140914 0 2.1024535558 -2.6932679804 -0.8943245945 0 3.2071718518 0.1584049482 0.4007860505 0 2.7624058208 -0.6168847792 -0.0196355494 0 -0.3496717573 -2.0280757018 1.1419245108 0 -0.5278529639 -2.8221418646 1.6612945778 0 -0.4833565406 0.5199027293 2.2423676749 0 -1.2746370156 0.8380703336 1.7591603313 0 -0.4049830699 -0.422747531 1.9760588591 0 -0.203428558 -0.5728772925 -2.2863586387 0 0.5352949497 -1.0288227812 -1.8351097971 0 -0.9991410851 -0.8832034989 -1.8090747558 0 -0.2150155645 1.9247792582 -1.2849738861 0 -0.0596177196 2.600106845 -1.9572543976 0 -0.1667440835 1.0408911308 -1.7389622028 0 3.8173502611 0.5064169545 -0.2622205732 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 scrf=(smd,Solvent=Water) 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:-2.3286,-1.2387,-.583;-2.5271,-.3357,-.2497;-3.1781,-1.6629,-.755;2.0573,1.1375,.6564;1.0307,-2.0386,.0312;-1.1335,-1.8961,.5613;-2.3795,1.3377,.3737;-1.7418,1.7352,-.2546;1.2516,1.7475,.8373;.5965,1.2424,1.4587;-3.1392,1.9318,.4106;.7518,1.876,-.0365;1.7115,-1.8442,-.6533;2.1025,-2.6933,-.8943;3.2072,.1584,.4008;2.7624,-.6169,-.0196;-.3497,-2.0281,1.1419;-.5279,-2.8221,1.6613;-.4834,.5199,2.2424;-1.2746,.8381,1.7592;-.405,-.4227,1.9761;-.2034,-.5729,-2.2864;.5353,-1.0288,-1.8351;-.9991,-.8832,-1.8091;-.215,1.9248,-1.285;-.0596,2.6001,-1.9573;-.1667,1.0409,-1.739;3.8173,.5064,-.2622; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 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/ CONF2 water 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 45 638.2560211079 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) -0.0281158903 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982845 0.000000 0.964936 1.562228 0.000000 5.139976 4.899851 6.102796 0.000000 3.507411 3.954327 4.298027 3.396006 0.000000 1.780452 2.243861 2.442837 4.403828 2.232696 0.000000 2.748766 1.791794 3.303784 4.450348 4.811027 3.470637 0.000000 3.049039 2.214834 3.722980 3.952258 4.691485 3.771288 0.979571 0.000000 4.873699 4.449718 5.812785 1.026646 3.877284 4.363601 3.683466 3.186346 0.000000 4.345210 3.894341 5.252488 1.669924 3.604322 3.694401 3.169071 2.940382 1.034559 0.000000 3.419990 2.439667 3.779103 5.262613 5.770234 4.324157 0.965098 1.560129 4.415328 3.940703 0.000000 4.414657 3.960842 5.337043 1.652260 3.925150 4.259221 3.203612 2.507025 1.014890 1.631329 3.916985 0.000000 4.085895 4.517166 4.894072 3.274987 0.984880 3.093922 5.283540 4.989646 3.915838 3.902655 6.238548 3.891211 0.000000 4.674102 5.235156 5.381971 4.133020 1.560117 3.636734 6.159920 5.899071 4.841808 4.826379 7.111183 4.841348 0.965328 0.000000 5.793525 5.792183 6.739787 1.531725 3.114592 4.805040 5.709866 5.235269 2.557360 3.018225 6.589488 3.028279 2.712635 3.321107 0.000000 5.159725 5.301995 6.076563 2.008022 2.241172 4.141516 5.514932 5.086784 2.933819 3.214561 6.442806 3.202744 1.735546 2.347762 0.987748 0.000000 2.741309 3.089029 3.425155 4.006321 1.771744 0.984333 4.004853 4.248633 4.112407 3.419306 4.898640 4.224223 2.739576 3.256027 4.240415 3.609115 0.000000 3.284350 3.719066 3.769105 4.834480 2.387471 1.560211 4.731891 5.090592 4.972633 4.222064 5.566238 5.156838 3.365812 3.669647 4.941958 4.302846 0.965420 0.000000 3.805323 3.334557 4.583690 3.058098 3.705049 3.014265 2.784982 3.048874 2.547786 1.517344 3.521660 2.925420 4.334905 5.181671 4.140302 4.116299 2.778676 3.392475 0.000000 3.302975 2.642311 4.024765 3.522477 4.071293 2.988402 1.841163 2.253545 2.838788 1.937784 2.547798 2.899703 4.683131 5.560222 4.732202 4.645291 3.074302 3.736899 0.980227 0.000000 3.303789 3.076518 4.084931 3.199858 2.907656 2.168655 3.092813 3.379332 2.958205 2.010831 3.933223 3.266966 3.662474 4.436395 3.983326 3.748711 1.809950 2.423070 0.982676 1.546934 0.000000 2.803795 3.099019 3.518810 4.086105 3.007072 3.274959 3.932121 3.438297 4.154366 4.237967 4.708066 3.459952 2.819597 3.427960 4.403148 3.733114 3.727213 4.555042 4.667107 4.416388 4.269820 0.000000 3.132719 3.517455 3.918950 3.635552 2.179042 3.046316 4.356075 3.914468 3.919575 4.001397 5.225943 3.423436 1.856068 2.472133 3.680715 2.902699 3.262577 4.070764 4.479065 4.436206 3.971959 0.978378 0.000000 1.843149 2.250836 2.543023 4.416321 2.973499 2.581254 3.406221 3.134342 4.357748 4.212180 4.175061 3.717659 3.099520 3.705805 4.864309 4.173997 3.231244 4.003131 4.318440 3.971270 3.859052 0.978397 1.541550 0.000000 3.868825 3.395191 4.683169 3.090649 4.358037 4.341863 2.789435 1.851630 2.585842 2.941388 3.380239 1.579761 4.279676 5.181663 4.203954 4.114143 4.640370 5.595679 3.806287 3.401542 4.022599 2.690947 3.096672 2.962145 0.000000 4.666209 4.197999 5.416961 3.667640 5.163369 5.264276 3.522639 2.544913 3.202490 3.733947 3.941755 2.207210 4.958720 5.815857 4.711070 4.697576 5.577555 6.535589 4.705702 4.288681 4.972713 3.193246 3.679398 3.610833 0.965493 0.000000 3.347625 3.111960 4.164963 3.270088 3.748414 3.853834 3.073730 2.272908 3.024618 3.293629 3.774915 2.106984 3.609735 4.450462 4.091529 3.779448 4.213256 5.158989 4.027736 3.674973 4.000047 1.704476 2.187651 2.097604 0.994834 1.578062 0.000000 6.396993 6.400129 7.340652 2.083220 3.785359 5.564304 6.284632 5.693324 3.054899 3.725169 7.132879 3.365193 3.180047 3.684889 0.965923 1.559988 5.075367 5.801724 4.976869 5.488562 4.868402 4.629112 3.950042 5.246179 4.395196 4.720970 4.282457 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2271,1.5097,.1741;-2.4962,.5745,.0361;-3.0394,2.0299,.202;1.9619,-1.4352,-.2714;1.2114,1.8737,-.4143;-.9365,1.795,-1.0187;-2.4817,-1.202,-.1967;-1.9061,-1.5005,.5376;1.1102,-2.0019,-.3586;.5271,-1.5959,-1.1105;-3.2912,-1.7249,-.1445;.57,-1.8908,.4934;1.8466,1.7815,.3327;2.3055,2.6279,.4031;3.1874,-.5216,-.1734;2.8015,.3617,.0419;-.1237,1.7293,-1.5701;-.2092,2.3995,-2.2597;-.4529,-.98,-2.0917;-1.2869,-1.1164,-1.5949;-.2973,-.0115,-2.0343;-.2344,1.068,2.0964;.5589,1.3496,1.5976;-.9806,1.3285,1.5196;-.441,-1.5804,1.667;-.3726,-2.0993,2.4783;-.3274,-.6246,1.9184;3.7389,-.762,.5823; 0.8313122 0.6745210 0.6027421 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.93D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.775687333894 -688.775687334 1 6.863642284169e+02 -2.889851718310e+03 8.764730175584e+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. PT1944.200S Tue Aug 1 13:09:37 2023 -19.17543 -19.14116 -19.13808 -19.13785 -19.13687 -19.13558 -19.13523 -19.13067 -19.12013 -1.08066 -1.03735 -1.03289 -1.02890 -1.02342 -1.02027 -1.01426 -1.01074 -1.00111 -0.57867 -0.56899 -0.55824 -0.55269 -0.54937 -0.54446 -0.54147 -0.53536 -0.53335 -0.52636 -0.45044 -0.44120 -0.42683 -0.41769 -0.41542 -0.40277 -0.39920 -0.39473 -0.37853 -0.34397 -0.34035 -0.33831 -0.33556 -0.33365 -0.33091 -0.32990 -0.32350 0.00082 0.03448 0.04096 0.05574 0.06790 0.07127 0.09124 0.10052 0.10393 0.10810 0.12561 0.12962 0.13289 0.14394 0.14670 0.15035 0.15371 0.16180 0.16919 0.17487 0.18427 0.19511 0.19844 0.20737 0.21065 0.21669 0.22203 0.23207 0.24174 0.24385 0.24512 0.25054 0.25603 0.25766 0.26515 0.26598 0.26772 0.27404 0.27879 0.28225 0.29242 0.29887 0.30190 0.30893 0.31454 0.32841 0.35343 0.39112 0.41726 0.43933 0.44722 0.45704 0.46545 0.47018 0.48842 0.50227 0.51664 0.52778 0.54064 0.54901 0.55098 0.55697 0.56354 0.58010 0.58435 0.59624 0.60410 0.60984 0.62282 0.64522 0.65460 0.65623 0.67215 0.69090 0.91420 0.92686 0.93288 0.94709 0.95546 0.96967 0.98633 0.99634 1.00052 1.00867 1.02323 1.03035 1.03973 1.04525 1.04783 1.05114 1.06623 1.07163 1.07841 1.08935 1.09386 1.11044 1.11610 1.11940 1.13058 1.14931 1.17717 1.19007 1.20391 1.24904 1.26704 1.27676 1.28473 1.28726 1.30208 1.31227 1.31406 1.34271 1.34889 1.34968 1.37523 1.38210 1.40789 1.41928 1.43369 1.45290 1.45753 1.48696 1.50023 1.51480 1.53362 1.54191 1.56189 1.56568 1.58288 1.59807 1.60882 1.61705 1.62492 1.65554 1.66653 1.67329 1.69352 1.70364 1.72820 1.74503 1.75450 1.77574 1.81272 1.81947 1.83174 1.86981 1.88978 2.00641 2.02902 2.03612 2.04343 2.05049 2.05289 2.18759 2.19537 2.22184 2.25577 2.26880 2.29957 2.31238 2.33278 2.34955 2.37172 2.38079 2.41200 2.44423 2.48517 2.54465 2.55320 2.55968 2.57558 2.58995 2.63077 2.66890 2.68438 2.69384 2.70605 2.73045 2.73722 2.76779 2.79015 2.81611 2.83687 2.85001 2.89311 2.91182 3.07402 3.08152 3.08501 3.09345 3.09598 3.10311 3.11964 3.12638 3.14296 3.14748 3.16062 3.16517 3.16638 3.18810 3.19286 3.19755 3.26803 3.28159 3.29810 3.30394 3.31194 3.32236 3.33368 3.34178 3.35113 3.39297 3.51758 3.65961 3.67556 3.68354 3.70109 3.71685 3.72049 3.74131 3.75797 3.85543 3.88273 3.90401 3.90920 3.91535 3.92151 3.92555 3.93945 3.95152 3.97447 4.95681 4.99127 5.00611 5.01925 5.02935 5.04280 5.04724 5.06325 5.16010 5.36445 5.39747 5.41034 5.42586 5.45463 5.46094 5.49469 5.50499 5.63823 5.63886 5.65429 5.65734 5.66499 5.67382 5.70303 5.72167 5.72631 5.75531 49.85781 49.90071 49.91526 49.91959 49.92154 49.92504 49.93300 49.93984 49.97176 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 -0.745140 0.390617 0.370114 0.513508 0.383934 0.396356 -0.723185 0.375869 -0.637214 0.458988 0.374544 0.471622 -0.709799 0.351531 -0.737829 0.421191 -0.725995 0.354878 -0.706457 0.364234 0.391734 -0.726534 0.365500 0.370097 -0.769291 0.369467 0.424023 0.333235 1.00000 -2.7378 2.0135 2.0362 3.9618 -26.1608 -35.7373 -60.6439 4.8847 7.1654 -19.6081 14.6866 5.1100 -19.7966 4.8847 7.1654 -19.6081 -43.9484 41.3252 4.8280 -10.8898 8.1719 29.8630 2.3392 -3.7270 2.3221 2.0060 -724.3562 -666.8896 -666.2169 17.3735 105.1161 65.8192 -98.2045 1.0590 -160.2951 -170.1217 -292.1457 -185.3204 -11.2249 13.7044 0.3242 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ03 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF2 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7756873 RMSD=4.242e-09 Dipole=-1.0928106,-0.4946562,-0.9953134 Quadrupole=10.9154129,9.6085917,-20.5240046,-2.1844844,-5.7124273,-8.6877965 PG=C01 [X(H19O9)] 0 -2.3286367911 -1.2387070721 -0.583001641 0 -2.5271262754 -0.335667521 -0.2496748641 0 -3.1781198911 -1.6628624866 -0.7549644553 0 2.0573311812 1.1375491769 0.656371177 0 1.0306529065 -2.0386079856 0.0312171881 0 -1.1335125136 -1.8961252075 0.5613268193 0 -2.3795186457 1.3376938014 0.3737022903 0 -1.7417731478 1.7352464401 -0.2546229537 0 1.2515998622 1.7475095738 0.8373343257 0 0.5965175698 1.242406697 1.4586637784 0 -3.139197313 1.9317797361 0.4106470385 0 0.7517773651 1.8760358893 -0.0365425963 0 1.711536284 -1.8441766756 -0.6533140914 0 2.1024535558 -2.6932679804 -0.8943245945 0 3.2071718518 0.1584049482 0.4007860505 0 2.7624058208 -0.6168847792 -0.0196355494 0 -0.3496717573 -2.0280757018 1.1419245108 0 -0.5278529639 -2.8221418646 1.6612945778 0 -0.4833565406 0.5199027293 2.2423676749 0 -1.2746370156 0.8380703336 1.7591603313 0 -0.4049830699 -0.422747531 1.9760588591 0 -0.203428558 -0.5728772925 -2.2863586387 0 0.5352949497 -1.0288227812 -1.8351097971 0 -0.9991410851 -0.8832034989 -1.8090747558 0 -0.2150155645 1.9247792582 -1.2849738861 0 -0.0596177196 2.600106845 -1.9572543976 0 -0.1667440835 1.0408911308 -1.7389622028 0 3.8173502611 0.5064169545 -0.2622205732 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 scrf=(smd,Solvent=Water) 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:-2.3286,-1.2387,-.583;-2.5271,-.3357,-.2497;-3.1781,-1.6629,-.755;2.0573,1.1375,.6564;1.0307,-2.0386,.0312;-1.1335,-1.8961,.5613;-2.3795,1.3377,.3737;-1.7418,1.7352,-.2546;1.2516,1.7475,.8373;.5965,1.2424,1.4587;-3.1392,1.9318,.4106;.7518,1.876,-.0365;1.7115,-1.8442,-.6533;2.1025,-2.6933,-.8943;3.2072,.1584,.4008;2.7624,-.6169,-.0196;-.3497,-2.0281,1.1419;-.5279,-2.8221,1.6613;-.4834,.5199,2.2424;-1.2746,.8381,1.7592;-.405,-.4227,1.9761;-.2034,-.5729,-2.2864;.5353,-1.0288,-1.8351;-.9991,-.8832,-1.8091;-.215,1.9248,-1.285;-.0596,2.6001,-1.9573;-.1667,1.0409,-1.739;3.8173,.5064,-.2622; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF2 water 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 45 638.2560211079 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) -0.0281158903 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982845 0.000000 0.964936 1.562228 0.000000 5.139976 4.899851 6.102796 0.000000 3.507411 3.954327 4.298027 3.396006 0.000000 1.780452 2.243861 2.442837 4.403828 2.232696 0.000000 2.748766 1.791794 3.303784 4.450348 4.811027 3.470637 0.000000 3.049039 2.214834 3.722980 3.952258 4.691485 3.771288 0.979571 0.000000 4.873699 4.449718 5.812785 1.026646 3.877284 4.363601 3.683466 3.186346 0.000000 4.345210 3.894341 5.252488 1.669924 3.604322 3.694401 3.169071 2.940382 1.034559 0.000000 3.419990 2.439667 3.779103 5.262613 5.770234 4.324157 0.965098 1.560129 4.415328 3.940703 0.000000 4.414657 3.960842 5.337043 1.652260 3.925150 4.259221 3.203612 2.507025 1.014890 1.631329 3.916985 0.000000 4.085895 4.517166 4.894072 3.274987 0.984880 3.093922 5.283540 4.989646 3.915838 3.902655 6.238548 3.891211 0.000000 4.674102 5.235156 5.381971 4.133020 1.560117 3.636734 6.159920 5.899071 4.841808 4.826379 7.111183 4.841348 0.965328 0.000000 5.793525 5.792183 6.739787 1.531725 3.114592 4.805040 5.709866 5.235269 2.557360 3.018225 6.589488 3.028279 2.712635 3.321107 0.000000 5.159725 5.301995 6.076563 2.008022 2.241172 4.141516 5.514932 5.086784 2.933819 3.214561 6.442806 3.202744 1.735546 2.347762 0.987748 0.000000 2.741309 3.089029 3.425155 4.006321 1.771744 0.984333 4.004853 4.248633 4.112407 3.419306 4.898640 4.224223 2.739576 3.256027 4.240415 3.609115 0.000000 3.284350 3.719066 3.769105 4.834480 2.387471 1.560211 4.731891 5.090592 4.972633 4.222064 5.566238 5.156838 3.365812 3.669647 4.941958 4.302846 0.965420 0.000000 3.805323 3.334557 4.583690 3.058098 3.705049 3.014265 2.784982 3.048874 2.547786 1.517344 3.521660 2.925420 4.334905 5.181671 4.140302 4.116299 2.778676 3.392475 0.000000 3.302975 2.642311 4.024765 3.522477 4.071293 2.988402 1.841163 2.253545 2.838788 1.937784 2.547798 2.899703 4.683131 5.560222 4.732202 4.645291 3.074302 3.736899 0.980227 0.000000 3.303789 3.076518 4.084931 3.199858 2.907656 2.168655 3.092813 3.379332 2.958205 2.010831 3.933223 3.266966 3.662474 4.436395 3.983326 3.748711 1.809950 2.423070 0.982676 1.546934 0.000000 2.803795 3.099019 3.518810 4.086105 3.007072 3.274959 3.932121 3.438297 4.154366 4.237967 4.708066 3.459952 2.819597 3.427960 4.403148 3.733114 3.727213 4.555042 4.667107 4.416388 4.269820 0.000000 3.132719 3.517455 3.918950 3.635552 2.179042 3.046316 4.356075 3.914468 3.919575 4.001397 5.225943 3.423436 1.856068 2.472133 3.680715 2.902699 3.262577 4.070764 4.479065 4.436206 3.971959 0.978378 0.000000 1.843149 2.250836 2.543023 4.416321 2.973499 2.581254 3.406221 3.134342 4.357748 4.212180 4.175061 3.717659 3.099520 3.705805 4.864309 4.173997 3.231244 4.003131 4.318440 3.971270 3.859052 0.978397 1.541550 0.000000 3.868825 3.395191 4.683169 3.090649 4.358037 4.341863 2.789435 1.851630 2.585842 2.941388 3.380239 1.579761 4.279676 5.181663 4.203954 4.114143 4.640370 5.595679 3.806287 3.401542 4.022599 2.690947 3.096672 2.962145 0.000000 4.666209 4.197999 5.416961 3.667640 5.163369 5.264276 3.522639 2.544913 3.202490 3.733947 3.941755 2.207210 4.958720 5.815857 4.711070 4.697576 5.577555 6.535589 4.705702 4.288681 4.972713 3.193246 3.679398 3.610833 0.965493 0.000000 3.347625 3.111960 4.164963 3.270088 3.748414 3.853834 3.073730 2.272908 3.024618 3.293629 3.774915 2.106984 3.609735 4.450462 4.091529 3.779448 4.213256 5.158989 4.027736 3.674973 4.000047 1.704476 2.187651 2.097604 0.994834 1.578062 0.000000 6.396993 6.400129 7.340652 2.083220 3.785359 5.564304 6.284632 5.693324 3.054899 3.725169 7.132879 3.365193 3.180047 3.684889 0.965923 1.559988 5.075367 5.801724 4.976869 5.488562 4.868402 4.629112 3.950042 5.246179 4.395196 4.720970 4.282457 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2271,1.5097,.1741;-2.4962,.5745,.0361;-3.0394,2.0299,.202;1.9619,-1.4352,-.2714;1.2114,1.8737,-.4143;-.9365,1.795,-1.0187;-2.4817,-1.202,-.1967;-1.9061,-1.5005,.5376;1.1102,-2.0019,-.3586;.5271,-1.5959,-1.1105;-3.2912,-1.7249,-.1445;.57,-1.8908,.4934;1.8466,1.7815,.3327;2.3055,2.6279,.4031;3.1874,-.5216,-.1734;2.8015,.3617,.0419;-.1237,1.7293,-1.5701;-.2092,2.3995,-2.2597;-.4529,-.98,-2.0917;-1.2869,-1.1164,-1.5949;-.2973,-.0115,-2.0343;-.2344,1.068,2.0964;.5589,1.3496,1.5976;-.9806,1.3285,1.5196;-.441,-1.5804,1.667;-.3726,-2.0993,2.4783;-.3274,-.6246,1.9184;3.7389,-.762,.5823; 0.8313122 0.6745210 0.6027421 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= 1.03D-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= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.783132562674 -688.799669091923 -0.016536529250 -688.799728130773 -0.000059038849 -688.799738861985 -0.000010731212 -688.799744132669 -0.000005270684 -688.799744180265 -0.000000047596 -688.799744195507 -0.000000015243 -688.799744195645 -0.000000000138 -688.799744196 8 6.863049689738e+02 -2.889988838377e+03 8.766453402067e+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. PT2424.100S Tue Aug 1 13:14:41 2023 -19.17500 -19.14085 -19.13792 -19.13771 -19.13663 -19.13534 -19.13506 -19.13067 -19.12010 -1.07975 -1.03657 -1.03207 -1.02805 -1.02258 -1.01945 -1.01337 -1.00983 -1.00019 -0.57770 -0.56805 -0.55733 -0.55177 -0.54839 -0.54348 -0.54054 -0.53446 -0.53245 -0.52545 -0.45043 -0.44124 -0.42700 -0.41780 -0.41542 -0.40290 -0.39943 -0.39479 -0.37867 -0.34421 -0.34065 -0.33855 -0.33583 -0.33394 -0.33118 -0.33005 -0.32377 -0.00047 0.03274 0.03897 0.05443 0.06582 0.06924 0.08954 0.09945 0.10330 0.10741 0.12430 0.12860 0.13164 0.14152 0.14530 0.14859 0.15218 0.15977 0.16773 0.17346 0.18207 0.19273 0.19563 0.20559 0.20704 0.21321 0.21669 0.22848 0.23612 0.24018 0.24072 0.24680 0.25240 0.25437 0.26133 0.26327 0.26448 0.27057 0.27571 0.27897 0.28478 0.29590 0.29958 0.30322 0.30538 0.31872 0.34661 0.37092 0.40311 0.42287 0.42949 0.43737 0.44679 0.45535 0.46140 0.48359 0.48606 0.49275 0.49941 0.50583 0.50760 0.51202 0.52437 0.53191 0.53442 0.54626 0.55261 0.55864 0.56072 0.56530 0.58175 0.58817 0.60062 0.61488 0.62951 0.64170 0.64566 0.66067 0.66819 0.68045 0.68938 0.69470 0.70196 0.72558 0.73594 0.73996 0.75105 0.78440 0.79279 0.81042 0.83048 0.83978 0.84610 0.84841 0.85598 0.85754 0.86642 0.87081 0.88070 0.88607 0.88854 0.88969 0.90049 0.90711 0.90858 0.91231 0.93074 0.93479 0.93729 0.94674 0.95752 0.95851 0.96628 0.97331 0.97952 0.99237 0.99919 1.01229 1.01844 1.02551 1.03274 1.04857 1.05336 1.06090 1.06384 1.07234 1.08861 1.09995 1.10373 1.10770 1.11732 1.12269 1.13465 1.13843 1.15316 1.17060 1.17208 1.18580 1.19497 1.20220 1.21325 1.23817 1.24319 1.24528 1.25542 1.25875 1.26490 1.28254 1.28309 1.29648 1.30922 1.31937 1.33009 1.33335 1.34988 1.36534 1.36939 1.38012 1.38826 1.41090 1.42655 1.43538 1.44683 1.46310 1.48518 1.49254 1.49470 1.50814 1.51772 1.53261 1.53750 1.54478 1.55495 1.56861 1.58787 1.59220 1.61594 1.62792 1.63916 1.64572 1.67511 1.69280 1.70115 1.72424 1.73317 1.74946 1.77299 1.77605 1.79174 1.82413 1.85095 1.85456 1.89321 1.92178 1.96509 1.98015 1.99473 2.03733 2.08108 2.10615 2.11087 2.16875 2.19355 2.21858 2.22655 2.25095 2.28084 2.29999 2.30994 2.33942 2.34443 2.42828 2.69548 2.72229 2.72467 2.74521 2.75348 2.76827 2.77655 2.79470 2.79923 2.81325 2.82465 2.85988 2.89637 2.90317 2.94002 2.97927 3.00665 3.02886 3.05877 3.08429 3.10881 3.15103 3.15784 3.17808 3.18751 3.19907 3.22199 3.23860 3.25793 3.26284 3.27735 3.28775 3.31167 3.33283 3.33966 3.35191 3.35866 3.36896 3.38672 3.38932 3.40486 3.40660 3.42133 3.42372 3.42696 3.44426 3.45044 3.45860 3.46865 3.47412 3.48074 3.49392 3.49882 3.51164 3.51560 3.52975 3.53741 3.55774 3.56419 3.58084 3.58388 3.59816 3.60415 3.63082 3.77695 3.79265 3.81561 3.84780 3.85092 3.88201 3.91571 3.94147 3.96301 4.00475 4.02076 4.03095 4.03811 4.05394 4.06772 4.07902 4.11973 4.12935 4.13628 4.15092 4.15998 4.17370 4.18847 4.20005 4.21012 4.21641 4.24637 4.28528 4.31071 4.33890 4.35152 4.35760 4.36502 4.39342 4.40319 4.41869 4.42365 4.44712 4.61675 4.63063 4.63291 4.64363 4.65595 4.65746 4.69282 4.73825 4.75777 4.81769 4.83685 4.84662 4.84848 4.85838 4.86892 4.87695 4.89412 4.90467 4.92498 5.03772 5.05756 5.07707 5.09824 5.13209 5.15312 5.16506 5.17674 5.18827 5.20187 5.21973 5.22884 5.23491 5.24791 5.26194 5.26877 5.27913 5.27957 5.28826 5.30280 5.30770 5.31945 5.33264 5.34187 5.35283 5.36629 5.37822 5.39157 5.39659 5.40867 5.42061 5.42644 5.42986 5.43558 5.44561 5.46106 5.46372 5.47711 5.48394 5.52520 5.53599 5.55060 5.55598 5.57141 5.57609 5.58194 5.59048 5.59251 5.59448 5.60228 5.60744 5.62515 5.63952 5.64042 5.66812 5.68455 5.71696 5.72483 5.73247 5.75464 5.76643 5.78195 5.78501 5.79337 5.79635 5.83301 5.86711 5.89229 5.93102 5.93480 5.96588 6.73808 6.77413 6.93643 6.94847 6.95789 6.96632 6.98451 6.98955 6.99842 7.00433 7.00835 7.03298 7.04474 7.05045 7.07723 7.09441 7.11151 7.12527 7.19167 14.36249 14.36809 14.37267 14.37610 14.38644 14.39534 14.39777 14.40324 14.40542 14.40747 14.41520 14.42149 14.42776 14.43714 14.44172 14.44984 14.45532 14.46750 14.46972 14.47572 14.48348 14.48514 14.49238 14.49845 14.50407 14.50830 14.51535 14.66454 14.66764 14.67144 14.67949 14.68260 14.68830 14.69600 14.69919 14.84718 14.88951 15.03487 15.03929 15.05295 15.05596 15.06002 15.06346 15.06573 15.08119 49.99010 50.01934 50.02025 50.03310 50.04505 50.05975 50.07873 50.08103 50.10920 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 -0.731572 0.423979 0.324947 0.616686 0.447530 0.443373 -0.693803 0.393089 -0.832700 0.605189 0.327994 0.566477 -0.736651 0.303467 -0.828114 0.504998 -0.744826 0.308386 -0.833505 0.384888 0.438012 -0.818085 0.398019 0.400834 -0.795107 0.327215 0.496115 0.303162 1.00000 -2.5715 1.8171 1.9130 3.6843 -26.0827 -35.4249 -59.6436 4.6630 6.8549 -18.9612 14.3011 4.9588 -19.2598 4.6630 6.8549 -18.9612 -42.2219 39.2955 4.6757 -10.3839 7.4974 28.6609 2.6619 -3.9685 2.1079 2.0673 -722.5253 -663.9599 -655.5393 15.5341 102.2451 63.2555 -96.1458 0.2735 -155.5278 -169.5305 -290.9025 -183.1165 -9.4478 13.1228 0.6275 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ03 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF2 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7997442 RMSD=9.692e-09 Dipole=-1.0240332,-0.4362524,-0.928534 Quadrupole=10.6293523,9.2943896,-19.9237419,-2.0877218,-5.4530941,-8.3849252 PG=C01 [X(H19O9)] 0 -2.3286367911 -1.2387070721 -0.583001641 0 -2.5271262754 -0.335667521 -0.2496748641 0 -3.1781198911 -1.6628624866 -0.7549644553 0 2.0573311812 1.1375491769 0.656371177 0 1.0306529065 -2.0386079856 0.0312171881 0 -1.1335125136 -1.8961252075 0.5613268193 0 -2.3795186457 1.3376938014 0.3737022903 0 -1.7417731478 1.7352464401 -0.2546229537 0 1.2515998622 1.7475095738 0.8373343257 0 0.5965175698 1.242406697 1.4586637784 0 -3.139197313 1.9317797361 0.4106470385 0 0.7517773651 1.8760358893 -0.0365425963 0 1.711536284 -1.8441766756 -0.6533140914 0 2.1024535558 -2.6932679804 -0.8943245945 0 3.2071718518 0.1584049482 0.4007860505 0 2.7624058208 -0.6168847792 -0.0196355494 0 -0.3496717573 -2.0280757018 1.1419245108 0 -0.5278529639 -2.8221418646 1.6612945778 0 -0.4833565406 0.5199027293 2.2423676749 0 -1.2746370156 0.8380703336 1.7591603313 0 -0.4049830699 -0.422747531 1.9760588591 0 -0.203428558 -0.5728772925 -2.2863586387 0 0.5352949497 -1.0288227812 -1.8351097971 0 -0.9991410851 -0.8832034989 -1.8090747558 0 -0.2150155645 1.9247792582 -1.2849738861 0 -0.0596177196 2.600106845 -1.9572543976 0 -0.1667440835 1.0408911308 -1.7389622028 0 3.8173502611 0.5064169545 -0.2622205732