Gaussian 16 GINC-CIBELES2-002 LAMSABHI Optimization basicity/ CONF154 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:-2.5451,-.1232,1.8444;-2.6873,.8046,2.058;-1.6479,-.3076,2.1683;.9803,.6657,1.6302;1.833,-1.8454,-.7409;-.2478,-2.7968,-.1452;-3.5242,-.2586,-2.6804;-4.2609,.2841,-2.3792;1.3852,1.4753,1.1711;2.2128,1.1494,.6243;-3.1715,.2195,-3.4379;.6808,1.8306,.4974;2.7822,-1.7471,-.9652;2.8141,-1.7635,-1.926;.2763,-.6148,2.2004;.7803,-1.0578,2.8921;.1747,-1.9316,-.1515;-.4981,-1.3037,-.5127;3.3512,.7146,-.1711;4.1189,.6555,.4075;3.1709,-.2157,-.4738;-1.6387,-.0464,-.7494;-2.3335,-.1361,-1.4427;-2.0954,-.083,.1204;-.3543,2.2699,-.4674;.0912,2.4859,-1.2942;-.8696,1.4433,-.6557;.2809,-1.2225,1.4218; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228880/Gau-27997.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228880/" 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/ CONF154 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 1 1 1 4 4 5 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 24 9 15 13 17 17 8 11 23 10 12 19 25 14 21 16 28 18 28 22 20 21 23 24 27 26 27 0.9626 0.9716 1.7821 1.015 1.5686 0.9803 1.762 0.9629 0.9633 0.9628 1.7218 1.0441 1.0375 1.4552 1.4816 0.9614 1.6545 0.9637 0.9877 0.9886 1.729 1.714 0.9632 0.9948 0.9856 0.9831 1.6792 0.9637 0.9921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 11 4 4 10 5 5 14 4 4 16 5 5 5 6 6 18 10 10 20 18 18 18 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 24 24 11 23 23 10 12 12 14 21 21 16 28 28 6 18 28 18 28 28 20 21 21 23 24 27 24 27 27 26 27 27 104.2058 103.3105 95.3798 104.2655 105.3118 106.0765 107.7098 107.2209 107.753 105.0128 104.6169 107.7497 113.666 102.3294 106.2945 117.3324 119.158 103.0901 105.9287 112.9235 96.5322 108.2698 107.6993 105.6565 119.9695 99.1847 109.7684 106.9505 116.2903 101.3224 107.5886 103.8536 105.3096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 9 13 9 9 17 13 7 1 22 15 9 13 9 9 17 13 7 1 22 15 4 5 10 12 18 21 23 24 27 28 4 5 10 12 18 21 23 24 27 28 15 17 19 25 22 19 22 22 25 17 15 17 19 25 22 19 22 22 25 17 5 9 6 1 3 1 26 4 2 1 5 9 6 1 3 1 26 4 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.4673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.5481 180.1154 177.8034 166.7112 176.9744 178.4045 167.0587 174.7708 172.9667 184.8652 184.3299 178.3757 181.8792 174.6691 180.9032 180.4178 177.9737 172.2311 167.1393 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 2 2 2 3 3 3 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 10 10 14 14 14 21 21 21 5 5 14 14 4 4 4 16 16 16 5 5 5 6 6 6 28 28 28 18 18 23 23 24 24 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 19 19 19 19 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 18 23 27 18 23 27 18 24 27 18 24 27 16 28 16 28 20 21 20 21 26 27 26 27 6 18 28 6 18 28 10 20 10 20 5 6 18 5 6 18 23 24 27 23 24 27 23 24 27 12 26 12 26 12 26 141.4217 -92.6416 30.9253 36.5928 162.5295 -73.9036 153.5168 41.1193 -71.2008 -96.5104 151.092 38.772 68.8203 -45.1169 -177.1167 68.9461 -83.348 30.7953 161.4477 -84.4091 -136.8212 -25.8542 -21.873 89.0941 79.4592 -52.931 -156.8586 -167.019 60.5908 -43.3368 11.644 127.0252 122.5939 -122.0249 51.1773 -178.3847 -69.445 -68.2067 62.2313 171.171 100.9354 -144.2882 -40.667 -41.7322 73.0442 176.6654 -155.2045 -40.428 63.1932 -29.9149 82.1164 -171.4129 -59.3816 72.9112 -175.0575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 603.8621633696 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= 1.75D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 36 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00145 0.00162 0.00282 0.00313 0.00365 0.00444 0.00492 0.00669 0.00738 0.00773 0.00990 0.01094 0.01158 0.01483 0.01876 0.01963 0.02025 0.02139 0.02721 0.02748 0.03148 0.03375 0.03562 0.03621 0.03780 0.03873 0.04169 0.04441 0.04501 0.04775 0.05054 0.05384 0.05655 0.05956 0.06258 0.06793 0.06884 0.07109 0.07284 0.07390 0.07602 0.08045 0.08273 0.08523 0.08905 0.09110 0.09347 0.09456 0.09947 0.11032 0.11361 0.12135 0.12547 0.14506 0.15737 0.16041 0.17671 0.37869 0.39106 0.40424 0.42080 0.46996 0.47583 0.49069 0.50162 0.50786 0.51001 0.52294 0.54493 0.54747 0.54811 0.54834 0.54886 0.55072 0.55142 0.57273 0.67344 -1.18909166e-07 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 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 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 1.82426 1.84886 3.41239 1.91589 2.99555 1.85849 3.34637 1.82485 1.82585 1.82581 3.37194 1.95071 1.94371 2.85624 2.89288 1.82394 3.23078 1.82535 1.86620 1.86768 3.32705 3.29578 1.82553 1.87443 1.85625 1.85790 3.25499 1.82546 1.87152 1.83428 1.91436 1.65906 1.82590 1.92790 1.92775 1.87802 1.87012 1.87721 1.84002 1.87065 1.94211 2.01013 1.80005 1.86766 2.01901 1.98282 1.88744 1.85070 2.01585 1.68164 1.94232 1.84790 1.84892 2.10019 1.76323 1.82813 1.87085 2.06882 1.78297 1.92514 1.83839 1.84902 3.07433 3.06045 3.11847 3.09809 2.94288 3.06135 3.13711 2.89453 3.00667 2.97174 3.21380 3.22014 3.09212 3.16024 3.01863 3.15890 3.20189 3.07077 3.02126 2.87325 2.46391 -1.60431 0.62240 0.61170 2.82666 -1.22981 2.62583 0.62589 -1.40001 -1.64032 2.64292 0.61703 1.17950 -0.84508 -3.11634 1.14226 -1.17013 0.83411 3.11588 -1.16307 -2.31814 -0.33429 -0.31211 1.67174 1.49616 -0.68381 -2.51416 -2.71455 1.38867 -0.44168 -0.16660 1.88700 1.82227 -2.40732 0.71279 3.07902 -1.29777 -1.41938 0.94685 2.85324 1.73248 -2.50035 -0.67992 -0.60706 1.44329 -3.01947 -2.64585 -0.59550 1.22493 -0.64353 1.38591 -3.07230 -1.04286 1.16702 -3.08672 -0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00008 0.00007 -0.00016 0.00001 -0.00008 0.00001 0.00001 0.00001 -0.00006 -0.00003 -0.00005 0.00013 0.00024 -0.00000 0.00031 -0.00001 0.00003 -0.00000 -0.00017 0.00011 -0.00001 -0.00007 -0.00002 -0.00004 -0.00026 -0.00001 0.00002 0.00002 0.00036 0.00026 -0.00002 0.00015 0.00013 0.00013 -0.00001 -0.00015 0.00004 0.00012 0.00014 0.00008 -0.00028 0.00007 -0.00010 -0.00045 0.00065 -0.00011 -0.00014 0.00014 -0.00053 0.00007 0.00005 0.00012 0.00027 -0.00082 0.00019 0.00034 -0.00009 -0.00001 0.00015 0.00020 0.00004 -0.00043 -0.00015 -0.00007 0.00003 -0.00012 0.00001 -0.00034 -0.00031 -0.00010 -0.00020 0.00061 -0.00019 -0.00007 0.00063 -0.00003 0.00021 -0.00000 0.00024 -0.00002 -0.00095 -0.00057 -0.00010 -0.00106 -0.00068 -0.00021 0.00006 -0.00050 -0.00082 0.00022 -0.00034 -0.00066 -0.00035 -0.00028 -0.00044 -0.00036 0.00048 0.00031 0.00057 0.00040 -0.00023 0.00010 -0.00013 0.00019 -0.00030 0.00013 -0.00014 -0.00001 0.00042 0.00015 0.00010 -0.00048 0.00028 -0.00030 -0.00011 0.00030 0.00022 -0.00001 0.00040 0.00032 -0.00064 -0.00023 -0.00040 0.00009 0.00049 0.00032 0.00020 0.00060 0.00044 -0.00021 0.00002 0.00011 0.00034 -0.00015 0.00008 -0.00000 -0.00005 0.00008 -0.00002 -0.00004 -0.00002 0.00008 -0.00001 -0.00002 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-0.00002 0.00025 0.00014 0.00010 -0.00012 -0.00021 -0.00014 -0.00024 -0.00015 -0.00025 -0.00001 -0.00001 0.00016 0.00005 -0.00021 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00009 -0.00004 -0.00007 0.00015 0.00021 -0.00002 0.00034 -0.00001 0.00002 -0.00002 -0.00024 0.00023 -0.00000 -0.00008 -0.00002 -0.00004 -0.00025 -0.00003 -0.00000 -0.00004 0.00043 0.00041 -0.00000 0.00014 0.00013 0.00014 0.00007 -0.00018 0.00004 0.00015 0.00019 0.00005 -0.00041 0.00004 -0.00013 -0.00043 0.00074 -0.00013 -0.00023 0.00018 -0.00069 0.00001 0.00001 0.00020 0.00027 -0.00101 0.00012 0.00050 -0.00009 -0.00006 0.00023 0.00010 0.00009 -0.00050 -0.00006 -0.00006 -0.00010 -0.00018 -0.00006 -0.00027 -0.00023 0.00007 -0.00006 0.00040 -0.00028 -0.00007 0.00080 0.00006 0.00013 0.00005 0.00014 0.00003 -0.00095 -0.00051 0.00009 -0.00108 -0.00064 -0.00004 0.00019 -0.00040 -0.00073 0.00035 -0.00024 -0.00057 -0.00059 -0.00040 -0.00067 -0.00048 0.00056 0.00027 0.00055 0.00026 0.00004 0.00026 0.00017 0.00040 -0.00031 0.00019 -0.00016 -0.00001 0.00049 0.00014 0.00013 -0.00068 0.00032 -0.00049 -0.00008 0.00025 0.00018 0.00018 0.00052 0.00044 -0.00050 -0.00021 -0.00041 0.00022 0.00050 0.00030 0.00045 0.00074 0.00054 -0.00033 -0.00019 -0.00003 0.00010 -0.00030 -0.00017 1.82425 1.84885 3.41255 1.91594 2.99534 1.85848 3.34636 1.82486 1.82585 1.82580 3.37185 1.95067 1.94363 2.85639 2.89309 1.82393 3.23112 1.82534 1.86622 1.86766 3.32682 3.29601 1.82553 1.87436 1.85623 1.85785 3.25474 1.82544 1.87152 1.83424 1.91480 1.65947 1.82589 1.92804 1.92788 1.87816 1.87020 1.87702 1.84006 1.87080 1.94231 2.01018 1.79964 1.86770 2.01887 1.98239 1.88818 1.85057 2.01561 1.68182 1.94163 1.84792 1.84893 2.10039 1.76350 1.82712 1.87097 2.06932 1.78288 1.92508 1.83862 1.84912 3.07442 3.05995 3.11841 3.09803 2.94278 3.06116 3.13705 2.89426 3.00643 2.97181 3.21374 3.22055 3.09183 3.16017 3.01943 3.15895 3.20201 3.07082 3.02140 2.87328 2.46296 -1.60481 0.62249 0.61061 2.82603 -1.22985 2.62601 0.62548 -1.40074 -1.63997 2.64268 0.61646 1.17891 -0.84548 -3.11701 1.14179 -1.16957 0.83438 3.11643 -1.16281 -2.31810 -0.33403 -0.31193 1.67214 1.49585 -0.68362 -2.51432 -2.71455 1.38916 -0.44154 -0.16647 1.88633 1.82259 -2.40780 0.71271 3.07927 -1.29760 -1.41919 0.94737 2.85369 1.73198 -2.50056 -0.68034 -0.60685 1.44379 -3.01917 -2.64540 -0.59476 1.22547 -0.64385 1.38572 -3.07233 -1.04275 1.16672 -3.08689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.001797 0.000609 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.222608e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 4 4 5 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 24 9 15 13 17 17 8 11 23 10 12 19 25 14 21 16 28 18 28 22 20 21 23 24 27 26 27 0.9654 0.9784 1.8058 1.0138 1.5852 0.9835 1.7708 0.9657 0.9662 0.9662 1.7844 1.0323 1.0286 1.5115 1.5308 0.9652 1.7097 0.9659 0.9875 0.9883 1.7606 1.7441 0.966 0.9919 0.9823 0.9832 1.7225 0.966 0.9904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 8 8 11 4 4 10 5 5 14 4 4 16 5 5 5 6 6 18 10 10 20 18 18 18 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 24 24 11 23 23 10 12 12 14 21 21 16 28 28 6 18 28 18 28 28 20 21 21 23 24 27 24 27 27 26 27 27 105.0966 109.685 95.0573 104.6163 110.4603 110.4518 107.6025 107.1501 107.5559 105.4252 107.1802 111.275 115.1717 103.1355 107.0093 115.6806 113.607 108.1425 106.0375 115.4994 96.3509 111.2868 105.8771 105.9355 120.3322 101.0255 104.7444 107.1918 118.5349 102.1565 110.3026 105.3318 105.941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 13 9 9 17 13 7 1 22 15 9 13 9 9 17 13 7 1 22 4 5 10 12 18 21 23 24 27 28 4 5 10 12 18 21 23 24 27 15 17 19 25 22 19 22 22 25 17 15 17 19 25 22 19 22 22 25 5 9 6 1 3 1 26 4 2 1 5 9 6 1 3 1 26 4 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.1462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.3511 178.675 177.5073 168.6147 175.4023 179.7431 165.8441 172.2693 170.2682 184.1371 184.5007 177.1653 181.0684 172.955 180.9914 183.4545 175.9424 173.1056 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 2 2 3 3 3 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 10 10 14 14 14 21 21 21 5 5 14 14 4 4 4 16 16 16 5 5 5 6 6 6 28 28 28 18 18 23 23 24 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 19 19 19 19 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 25 25 25 25 25 18 23 27 18 23 27 18 24 27 18 24 27 16 28 16 28 20 21 20 21 26 27 26 27 6 18 28 6 18 28 10 20 10 20 5 6 18 5 6 18 23 24 27 23 24 27 23 24 27 12 26 12 26 12 141.1716 -91.9201 35.6611 35.0476 161.9559 -70.4629 150.4487 35.8606 -80.2146 -93.9836 151.4283 35.3531 67.5805 -48.4196 -178.5531 65.4468 -67.0435 47.7908 178.5267 -66.6389 -132.8196 -19.1537 -17.8824 95.7836 85.7236 -39.1794 -144.0507 -155.5321 79.5649 -25.3064 -9.5453 108.1173 104.4083 -137.929 40.84 176.4149 -74.3569 -81.3242 54.2507 163.4789 99.2639 -143.2597 -38.9568 -34.782 82.6944 -173.0026 -151.596 -34.1196 70.1833 -36.8714 79.4069 -176.0297 -59.7514 66.8655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0250289910 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:-2.5451,-.1232,1.8444;-2.6873,.8046,2.058;-1.6479,-.3076,2.1683;.9803,.6657,1.6302;1.833,-1.8454,-.7409;-.2478,-2.7968,-.1452;-3.5242,-.2586,-2.6804;-4.2609,.2841,-2.3792;1.3852,1.4753,1.1711;2.2128,1.1494,.6243;-3.1715,.2195,-3.4379;.6808,1.8306,.4974;2.7822,-1.7471,-.9652;2.8141,-1.7635,-1.926;.2763,-.6148,2.2004;.7803,-1.0578,2.8921;.1747,-1.9316,-.1515;-.4981,-1.3037,-.5127;3.3511,.7146,-.1711;4.1189,.6555,.4075;3.1709,-.2157,-.4738;-1.6387,-.0464,-.7494;-2.3335,-.1361,-1.4427;-2.0954,-.083,.1204;-.3543,2.2699,-.4674;.0912,2.4859,-1.2942;-.8696,1.4433,-.6557;.281,-1.2225,1.4218; 0.000000 0.962625 0.000000 0.971564 1.526308 0.000000 3.618926 3.695104 2.853805 0.000000 5.368181 5.940508 4.790070 3.557360 0.000000 4.047709 4.875983 3.675374 4.080353 2.364329 0.000000 4.631420 4.927747 5.199268 6.302862 5.914321 4.858435 0.000000 4.576941 4.736641 5.278039 6.609933 6.659904 5.530610 0.963277 0.000000 4.296021 4.221619 3.656883 1.014966 3.857861 4.759232 6.476335 6.775133 0.000000 5.074028 5.117202 4.405889 1.662832 3.313103 4.713750 6.768772 7.188751 1.044093 0.000000 5.330337 5.548154 5.833438 6.566778 6.048347 5.337428 0.962781 1.520498 6.601819 6.808561 0.000000 4.004775 3.851313 3.575862 1.652282 4.046465 4.763240 5.669683 5.923432 1.037486 1.681396 5.737836 0.000000 6.237870 6.750310 5.613977 3.975495 0.980301 3.309947 6.702855 7.465272 4.110832 3.352633 6.740030 4.399413 0.000000 6.754770 7.261729 6.228309 4.680852 1.540650 3.689756 6.558032 7.379245 4.703560 3.917958 6.484218 4.831291 0.961425 0.000000 2.885968 3.289098 1.948826 1.568580 3.548099 3.246172 6.196197 6.509013 2.580240 3.057258 6.661411 3.007340 4.193195 4.978655 0.000000 3.609671 4.023539 2.642518 2.145370 3.863553 3.647781 7.086605 7.416279 3.121523 3.473711 7.570829 3.753297 4.400167 5.277114 0.963667 0.000000 3.827690 4.534301 3.367587 3.251048 1.762023 0.962930 4.782897 5.435678 3.849847 3.774658 5.159922 3.851148 2.737740 3.184835 2.697359 3.223933 0.000000 3.337579 3.980696 3.082492 3.264364 2.404065 1.557921 3.866331 4.490404 3.755621 3.828733 4.245499 3.497706 3.340927 3.630333 2.904325 3.645162 0.988617 0.000000 6.287288 6.437428 5.613226 2.977964 3.030326 5.028266 7.383364 7.937514 2.499039 1.455191 7.311757 2.970380 2.648386 3.083664 4.104435 4.374216 4.134291 4.359681 0.000000 6.861473 7.005074 6.106047 3.368374 3.577521 5.593969 8.293834 8.838806 2.954327 1.980938 8.253908 3.634458 3.073021 3.605483 4.426496 4.500504 4.749959 5.099197 0.963191 0.000000 6.168913 6.462995 5.496380 3.162717 2.125350 4.296274 7.049496 7.688433 2.958728 1.996845 7.014356 3.366215 1.654541 2.152147 3.961030 4.213477 3.467744 3.827114 0.994787 1.560289 0.000000 2.748670 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3.876334 4.740063 4.178065 3.114773 3.574362 3.657978 0.963654 0.000000 3.392843 3.328079 3.412644 3.041689 4.257521 4.315749 3.747411 3.976869 2.902106 3.350438 3.812822 1.970588 4.858968 5.046436 3.702164 4.643701 3.568538 2.775671 4.310475 5.160963 4.371593 1.679195 2.292857 2.105784 0.992061 1.554879 0.000000 3.061648 3.650288 2.261585 2.024275 2.733850 2.283295 5.677659 6.111105 2.925755 3.161301 6.133129 3.214918 3.497016 4.232814 0.987719 1.561526 1.728951 2.086991 3.964295 4.391505 3.599814 3.127672 4.027509 2.939196 4.021045 4.600428 3.570108 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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3.86105 3.87477 3.89267 3.90171 3.90556 3.92141 3.93204 3.94052 3.96017 3.98529 4.95233 4.98056 4.98121 4.98982 5.01408 5.03542 5.06465 5.08569 5.16668 5.35653 5.36194 5.38531 5.39499 5.41932 5.46344 5.48184 5.50568 5.59343 5.62986 5.65810 5.66213 5.66710 5.67532 5.67739 5.74902 5.76625 5.82326 49.86171 49.86671 49.87905 49.88284 49.89984 49.92409 49.93288 49.94163 49.98393 1-A. 0.3957 -1.5942 0.6886 1.7811 -28.9939 -44.6502 -49.0336 -9.1960 14.0999 -8.5745 11.8987 -3.7576 -8.1410 -9.1960 14.0999 -8.5745 33.5295 -19.2040 -16.8630 -1.3940 -5.5259 62.1958 9.4733 -18.9202 4.4111 0.0377 -1122.3070 -628.7399 -528.3026 -140.3730 185.8227 35.0160 -33.0960 26.9299 -40.1613 -397.2402 -416.3343 -230.7355 -87.1989 92.8378 -92.8568 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 3.893248 4.650451 3.404420 3.270525 1.770821 0.965670 4.828053 5.546015 3.867234 3.840194 5.237593 3.807391 2.750321 3.199525 2.718901 3.284234 0.000000 3.371960 4.088319 3.087405 3.304961 2.348266 1.560981 3.916579 4.605668 3.814581 3.960396 4.341685 3.510151 3.286745 3.530606 2.907828 3.671591 0.988333 0.000000 6.314451 6.520863 5.573771 3.014070 3.110713 5.096729 7.765927 8.401223 2.542819 1.511459 7.804612 2.990624 2.699448 3.182108 4.146868 4.431050 4.241322 4.559278 0.000000 6.800259 7.021042 5.978141 3.385309 3.590594 5.494186 8.585561 9.223687 3.046532 2.068301 8.672152 3.705678 3.131418 3.752241 4.373532 4.448988 4.709620 5.168327 0.966029 0.000000 6.198398 6.537426 5.484210 3.210252 2.209848 4.361775 7.268206 7.978644 2.960733 2.022052 7.303935 3.261381 1.709654 2.247664 4.062727 4.386119 3.568336 3.970728 0.991908 1.563092 0.000000 2.767967 3.236444 2.934474 3.679337 3.808115 3.202026 2.765899 3.246211 3.989483 4.436775 3.226844 3.321876 4.613786 4.660379 3.588176 4.516462 2.715562 1.744052 5.340007 6.090427 4.964026 0.000000 3.325326 3.771256 3.693342 4.658767 4.446462 3.673573 1.784356 2.307115 4.929064 5.353116 2.306995 4.193459 5.238303 5.148629 4.519323 5.427623 3.376122 2.395190 6.180625 6.964638 5.751455 0.982286 0.000000 1.805759 2.316693 2.128253 3.529463 4.349222 3.439263 3.218329 3.479936 3.989862 4.609588 3.848806 3.434607 5.202207 5.389240 3.207698 4.111062 3.012481 2.159668 5.697204 6.367015 5.415051 0.983157 1.581890 0.000000 4.030865 3.919431 3.907298 2.994028 4.332461 5.026943 4.789456 5.103184 2.558722 3.043145 4.830491 1.530844 4.705476 4.720154 4.021001 4.916336 4.157752 3.534316 4.083984 4.940584 4.167828 2.703112 3.328759 3.022769 0.000000 4.916810 4.860383 4.779635 3.613178 4.300538 5.326011 4.952297 5.349914 3.041779 3.241261 4.810725 2.074327 4.516177 4.361328 4.719004 5.588907 4.457818 3.875295 3.962588 4.890900 4.005947 3.181251 3.674059 3.715867 0.965992 0.000000 3.458496 3.526112 3.434231 3.091513 3.966225 4.293060 3.899951 4.268784 2.962898 3.440869 4.035582 2.031268 4.506603 4.510292 3.746305 4.696805 3.506465 2.745493 4.438529 5.283616 4.317933 1.722469 2.355474 2.155626 0.990368 1.561881 0.000000 3.059319 3.702749 2.239149 2.049280 2.859565 2.344371 5.757833 6.273283 2.954043 3.200502 6.278993 3.222614 3.648906 4.334993 0.987550 1.570470 1.760600 2.112220 4.031379 4.325452 3.713985 3.188926 4.076922 3.002917 4.044761 4.620647 3.611110 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= 1.89D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 1.55697847e-01 -6.27217491e-01 2.70896601e-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 -0.001478114 -0.001541199 -0.000953601 -0.001511250 0.002955705 0.001058589 0.004180606 -0.001092428 0.001099049 0.000456155 0.001100664 -0.000768732 -0.002870757 -0.000608822 0.001148816 -0.000891916 -0.002670074 -0.000133989 0.000013559 -0.002549518 0.000779972 -0.003228840 0.001365624 0.001007848 -0.000234993 0.000407310 0.000779141 -0.002134088 0.001306096 0.001380977 0.001598742 0.001229626 -0.003582465 0.001634994 -0.001132823 0.001872933 0.001391757 -0.000615670 0.002005608 0.000754260 -0.000537123 -0.004300416 -0.002433822 0.000081560 0.000320310 0.000895623 -0.000767178 0.002225364 0.001833893 0.000671663 -0.000052443 -0.000627313 0.000485530 -0.000046222 0.000925323 0.000877383 -0.001465193 0.003056273 0.000283937 0.001446459 -0.000031450 -0.000504856 -0.000508865 0.000034568 -0.000234554 -0.000633398 0.000477268 0.000104028 0.000531981 -0.000584494 -0.000288591 0.000429942 -0.001610679 0.001797120 -0.000092933 0.001114846 0.001589502 -0.002399687 -0.000740044 -0.001167102 -0.000245095 0.000009892 -0.000545810 -0.000903951 0.004300416 0.001501981 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.767049989493 -688.767050530438 -0.000000540944 -688.767050530631 -0.000000000193 -688.767050536896 -0.000000006265 -688.767050537038 -0.000000000142 -688.767050537 5 6.863505123537e+02 -2.812357420780e+03 8.380904856597e+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) PT17559S Tue Aug 1 12:31:21 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 -0.653467 0.306997 0.359701 0.486848 0.432159 0.342027 -0.637046 0.322412 -0.707686 0.533940 0.323641 0.504249 -0.750371 0.326516 -0.745178 0.354233 -0.732149 0.405486 -0.766481 0.335847 0.469681 -0.907081 0.519410 0.415740 -0.730742 0.325172 0.443781 0.422364 1.00000 -19.17596 -19.14495 -19.14066 -19.13725 -19.13699 -19.13622 -19.12853 -19.12820 -19.12522 -1.08107 -1.03740 -1.03126 -1.02939 -1.02592 -1.01954 -1.01566 -1.00948 -1.00163 -0.57700 -0.57307 -0.55982 -0.54788 -0.54434 -0.54175 -0.53997 -0.53860 -0.53633 -0.52881 -0.44575 -0.43992 -0.42939 -0.41567 -0.41172 -0.40753 -0.39884 -0.39118 -0.38086 -0.34462 -0.34056 -0.33767 -0.33662 -0.33491 -0.32873 -0.32762 -0.32564 -0.00098 0.02758 0.03898 0.04735 0.05776 0.06847 0.08167 0.10229 0.10682 0.10919 0.11351 0.12790 0.13024 0.13348 0.13870 0.14289 0.14919 0.15400 0.16106 0.16863 0.17148 0.17671 0.18842 0.19133 0.19358 0.19964 0.20291 0.21181 0.21619 0.22596 0.22976 0.23477 0.24738 0.25509 0.25656 0.26192 0.26316 0.26982 0.27665 0.28075 0.29090 0.29493 0.29922 0.30425 0.30765 0.32190 0.34145 0.35830 0.37705 0.38724 0.40229 0.41992 0.45036 0.45940 0.47820 0.48799 0.48900 0.50083 0.51198 0.51880 0.54580 0.55407 0.55449 0.56267 0.57875 0.58163 0.59161 0.61708 0.62509 0.62960 0.64566 0.66471 0.68812 0.69543 0.91427 0.92812 0.93172 0.94652 0.95065 0.95352 0.96910 0.97156 1.00126 1.00533 1.00619 1.02269 1.02762 1.03634 1.04052 1.04982 1.06214 1.06860 1.07111 1.07708 1.10076 1.10477 1.11300 1.12067 1.14377 1.15143 1.15922 1.19084 1.21822 1.23972 1.25195 1.25640 1.27334 1.27797 1.29530 1.29567 1.30028 1.31539 1.32670 1.34112 1.35320 1.36405 1.37026 1.39152 1.40177 1.41018 1.42075 1.44572 1.45036 1.47067 1.50088 1.50332 1.52483 1.55433 1.57116 1.58101 1.59213 1.60122 1.61470 1.62791 1.63626 1.64760 1.66047 1.67378 1.71395 1.73301 1.73715 1.76060 1.78032 1.80233 1.85032 1.87598 1.88283 1.96717 2.00704 2.01348 2.02132 2.02680 2.03121 2.04712 2.08556 2.19981 2.22237 2.24842 2.26187 2.29040 2.29054 2.33205 2.34977 2.36562 2.39947 2.41961 2.43516 2.54233 2.56310 2.56569 2.57498 2.59593 2.59781 2.61200 2.62573 2.68074 2.69874 2.71889 2.73191 2.75126 2.77368 2.79806 2.80440 2.82204 2.85456 2.85746 3.07515 3.08185 3.08902 3.10045 3.10598 3.10915 3.11619 3.12021 3.12980 3.14008 3.15310 3.16375 3.17138 3.17976 3.18874 3.20152 3.27147 3.28628 3.29062 3.29572 3.29976 3.30414 3.31192 3.32235 3.32627 3.34975 3.51754 3.65687 3.66850 3.68180 3.70021 3.71102 3.72612 3.73775 3.74793 3.84737 3.86822 3.86955 3.89448 3.90319 3.91501 3.92226 3.92779 3.94549 3.97076 4.95165 4.97201 4.98490 4.98808 5.01400 5.03261 5.06042 5.08218 5.15146 5.35295 5.36209 5.37577 5.38584 5.39564 5.45402 5.47602 5.49801 5.58911 5.62686 5.64325 5.65292 5.65329 5.66216 5.67993 5.72859 5.73357 5.76013 49.85479 49.85797 49.87571 49.87861 49.89705 49.91885 49.92378 49.93842 49.97055 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 -0.688116 0.311805 0.376961 0.492730 0.415458 0.343616 -0.647325 0.324587 -0.680308 0.530542 0.324799 0.495556 -0.732706 0.320327 -0.711398 0.355929 -0.715651 0.404418 -0.751136 0.332537 0.445688 -0.877875 0.500888 0.409419 -0.725578 0.327002 0.430968 0.386865 1.00000 2.79797892e-01 -4.66053948e-01 -1.77693832e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7112 -1.1846 -0.0452 1.3824 -27.7545 -41.9158 -50.2665 -14.2043 15.6097 -9.7378 12.2244 -1.9368 -10.2876 -14.2043 15.6097 -9.7378 60.5442 -12.7705 -28.4241 10.8904 -11.7571 46.1643 10.0150 -12.6716 15.0470 6.6163 -1034.7333 -651.2341 -494.0625 -223.0128 290.2350 -39.2718 -40.4146 6.1199 -49.2458 -411.4442 -425.6244 -220.6453 -91.6138 87.8839 -70.3855 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7670505 9.615E-9 1.197E-5 2.5686332,-11.6793736,9.1107405,-6.1422239,13.770452,-5.46423 C01 [X(H19O9)] -0.1578121 -0.1640928 -0.4939411 0.000021840 -0.000005176 -0.000004948 0.000008538 -0.000008716 0.000006641 -0.000017858 0.000010605 0.000004540 0.000002230 -0.000006635 0.000002545 0.000014951 -0.000006380 -0.000019243 -0.000003974 0.000006250 -0.000000467 -0.000000712 0.000011224 -0.000009639 0.000008892 -0.000003696 -0.000000679 -0.000019136 -0.000015585 -0.000004205 0.000001681 0.000006196 0.000016096 -0.000004690 -0.000001927 0.000009824 0.000026862 0.000007349 -0.000010345 -0.000016543 0.000007529 0.000001628 0.000000237 -0.000003027 0.000010942 -0.000014646 -0.000014268 0.000021365 0.000002457 0.000004746 -0.000008150 -0.000000892 0.000007678 -0.000002408 0.000021178 -0.000012516 0.000007863 0.000004903 -0.000019822 -0.000031444 -0.000016663 0.000004044 0.000008332 0.000009985 0.000021120 0.000014137 -0.000034306 0.000017973 -0.000006693 0.000002806 0.000001238 0.000010865 0.000004102 -0.000009955 -0.000021469 -0.000008331 -0.000017495 -0.000005577 0.000001215 -0.000000758 0.000016396 0.000005629 0.000010955 0.000000533 0.000000245 0.000009049 -0.000006440 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:-2.4885,.0301,1.8949;-2.6426,.9409,2.1752;-1.5736,-.1718,2.1764;.9704,.6563,1.6901;1.7533,-1.6741,-.9286;-.1758,-2.8228,-.2146;-3.6332,-.4018,-2.688;-4.4417,.0788,-2.4669;1.4119,1.4579,1.2538;2.2891,1.1323,.8177;-3.3411,-.0159,-3.5242;.7888,1.7739,.4989;2.6629,-1.502,-1.2604;2.5609,-1.3074,-2.2002;.2148,-.6265,2.2342;.6379,-1.0657,2.9833;.1818,-1.9279,-.1528;-.5271,-1.3268,-.4888;3.5349,.6564,.1064;4.2041,.3555,.7347;3.2635,-.1471,-.408;-1.6876,-.052,-.7534;-2.3976,-.1588,-1.4238;-2.1233,-.0087,.1269;-.1825,2.1886,-.6093;.2957,2.3401,-1.4348;-.7536,1.3952,-.7674;.2566,-1.2521,1.4712; Gaussian 16 GINC-CIBELES2-002 LAMSABHI Optimization basicity/ CONF154 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:-2.4885,.0301,1.8949;-2.6426,.9409,2.1752;-1.5736,-.1718,2.1764;.9704,.6563,1.6901;1.7533,-1.6741,-.9286;-.1758,-2.8228,-.2146;-3.6332,-.4018,-2.688;-4.4417,.0788,-2.4669;1.4119,1.4579,1.2538;2.2891,1.1323,.8177;-3.3411,-.0159,-3.5242;.7888,1.7739,.4989;2.6629,-1.502,-1.2604;2.5609,-1.3074,-2.2002;.2148,-.6265,2.2342;.6379,-1.0657,2.9833;.1818,-1.9279,-.1528;-.5271,-1.3268,-.4888;3.5349,.6564,.1064;4.2041,.3555,.7347;3.2635,-.1471,-.408;-1.6876,-.052,-.7534;-2.3976,-.1588,-1.4238;-2.1233,-.0087,.1269;-.1825,2.1886,-.6093;.2958,2.3401,-1.4348;-.7536,1.3952,-.7674;.2566,-1.2521,1.4712; Optimization basicity/ CONF154 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/CONF154/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 1 1 1 4 4 5 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 24 9 15 13 17 17 8 11 23 10 12 19 25 14 21 16 28 18 28 22 20 21 23 24 27 26 27 0.9654 0.9784 1.8058 1.0138 1.5852 0.9835 1.7708 0.9657 0.9662 0.9662 1.7844 1.0323 1.0286 1.5115 1.5308 0.9652 1.7097 0.9659 0.9875 0.9883 1.7606 1.7441 0.966 0.9919 0.9823 0.9832 1.7225 0.966 0.9904 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 11 4 4 10 5 5 14 4 4 16 5 5 5 6 6 18 10 10 20 18 18 18 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 24 24 11 23 23 10 12 12 14 21 21 16 28 28 6 18 28 18 28 28 20 21 21 23 24 27 24 27 27 26 27 27 105.0966 109.685 95.0573 104.6163 110.4603 110.4518 107.6025 107.1501 107.5559 105.4252 107.1802 111.275 115.1717 103.1355 107.0093 115.6806 113.607 108.1425 106.0375 115.4994 96.3509 111.2868 105.8771 105.9355 120.3322 101.0255 104.7444 107.1918 118.5349 102.1565 110.3026 105.3318 105.941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 9 13 9 9 17 13 7 1 22 15 9 13 9 9 17 13 7 1 22 15 4 5 10 12 18 21 23 24 27 28 4 5 10 12 18 21 23 24 27 28 15 17 19 25 22 19 22 22 25 17 15 17 19 25 22 19 22 22 25 17 5 9 6 1 3 1 26 4 2 1 5 9 6 1 3 1 26 4 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.1462 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.3511 178.675 177.5073 168.6147 175.4023 179.7431 165.8441 172.2693 170.2682 184.1371 184.5007 177.1653 181.0684 172.955 180.9914 183.4545 175.9424 173.1056 164.6252 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 2 2 2 3 3 3 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 10 10 14 14 14 21 21 21 5 5 14 14 4 4 4 16 16 16 5 5 5 6 6 6 28 28 28 18 18 23 23 24 24 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 19 19 19 19 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 18 23 27 18 23 27 18 24 27 18 24 27 16 28 16 28 20 21 20 21 26 27 26 27 6 18 28 6 18 28 10 20 10 20 5 6 18 5 6 18 23 24 27 23 24 27 23 24 27 12 26 12 26 12 26 141.1716 -91.9201 35.6611 35.0476 161.9559 -70.4629 150.4487 35.8606 -80.2146 -93.9836 151.4283 35.3531 67.5805 -48.4196 -178.5531 65.4468 -67.0435 47.7908 178.5267 -66.6389 -132.8196 -19.1537 -17.8824 95.7836 85.7236 -39.1794 -144.0507 -155.5321 79.5649 -25.3064 -9.5453 108.1173 104.4083 -137.929 40.84 176.4149 -74.3569 -81.3242 54.2507 163.4789 99.2639 -143.2597 -38.9568 -34.782 82.6944 -173.0026 -151.596 -34.1196 70.1833 -36.8714 79.4069 -176.0297 -59.7514 66.8655 -176.8561 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00055 0.00078 0.00093 0.00156 0.00198 0.00219 0.00244 0.00256 0.00278 0.00313 0.00398 0.00413 0.00501 0.00599 0.00673 0.00730 0.00789 0.00883 0.00922 0.01008 0.01078 0.01193 0.01225 0.01280 0.01311 0.01375 0.01391 0.01406 0.01438 0.01460 0.01540 0.01607 0.01692 0.01706 0.01870 0.01933 0.02031 0.02169 0.02301 0.02393 0.02566 0.02603 0.02927 0.03079 0.03282 0.03531 0.03706 0.03928 0.04581 0.05723 0.06103 0.06214 0.06586 0.06664 0.06873 0.07149 0.07581 0.09209 0.32303 0.33596 0.34854 0.36644 0.42156 0.42355 0.43723 0.44484 0.45575 0.46337 0.46716 0.50999 0.52278 0.52343 0.52361 0.52488 0.52564 0.52615 0.52660 0.52785 Angle between quadratic step and forces= 72.10 degrees. 1 2 3 0.00184605 0.00000166 0.00000000 0.00000098 0.00000032 0.00000032 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 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 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 1.82426 1.84886 3.41239 1.91589 2.99555 1.85849 3.34637 1.82485 1.82585 1.82581 3.37194 1.95071 1.94371 2.85624 2.89288 1.82394 3.23078 1.82535 1.86620 1.86768 3.32705 3.29578 1.82553 1.87443 1.85625 1.85790 3.25499 1.82546 1.87152 1.83428 1.91436 1.65906 1.82590 1.92790 1.92775 1.87802 1.87012 1.87721 1.84002 1.87065 1.94211 2.01013 1.80005 1.86766 2.01901 1.98282 1.88744 1.85070 2.01585 1.68164 1.94232 1.84790 1.84892 2.10019 1.76323 1.82813 1.87085 2.06882 1.78297 1.92514 1.83839 1.84902 3.07433 3.06045 3.11847 3.09809 2.94288 3.06135 3.13711 2.89453 3.00667 2.97174 3.21380 3.22014 3.09212 3.16024 3.01863 3.15890 3.20189 3.07077 3.02126 2.87325 2.46391 -1.60431 0.62240 0.61170 2.82666 -1.22981 2.62583 0.62589 -1.40001 -1.64032 2.64292 0.61703 1.17950 -0.84508 -3.11634 1.14226 -1.17013 0.83411 3.11588 -1.16307 -2.31814 -0.33429 -0.31211 1.67174 1.49616 -0.68381 -2.51416 -2.71455 1.38867 -0.44168 -0.16660 1.88700 1.82227 -2.40732 0.71279 3.07902 -1.29777 -1.41938 0.94685 2.85324 1.73248 -2.50035 -0.67992 -0.60706 1.44329 -3.01947 -2.64585 -0.59550 1.22493 -0.64353 1.38591 -3.07230 -1.04286 1.16702 -3.08672 -0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00024 0.00001 -0.00000 -0.00008 0.00054 0.00000 -0.00002 -0.00002 -0.00001 -0.00007 0.00003 0.00033 -0.00027 -0.00002 0.00037 -0.00001 0.00003 -0.00011 -0.00031 0.00118 -0.00000 -0.00009 -0.00004 -0.00007 -0.00011 -0.00002 -0.00004 -0.00008 0.00071 0.00119 0.00001 -0.00005 0.00005 0.00017 0.00015 -0.00023 -0.00000 0.00040 0.00036 -0.00045 -0.00113 0.00003 -0.00020 0.00059 0.00041 -0.00019 -0.00101 0.00053 -0.00104 -0.00054 -0.00004 0.00076 -0.00038 -0.00287 0.00008 0.00151 0.00081 -0.00043 0.00086 0.00009 0.00000 -0.00060 -0.00014 0.00005 -0.00005 -0.00019 -0.00015 -0.00003 -0.00011 0.00026 0.00003 0.00044 -0.00040 -0.00032 0.00090 0.00006 0.00025 0.00022 0.00027 0.00038 -0.00103 -0.00038 0.00190 -0.00149 -0.00084 0.00144 0.00067 0.00061 -0.00153 0.00069 0.00064 -0.00150 -0.00271 -0.00176 -0.00283 -0.00188 0.00209 0.00124 0.00203 0.00118 0.00144 0.00188 0.00171 0.00215 0.00056 0.00025 -0.00074 0.00116 0.00084 -0.00015 0.00005 -0.00147 0.00042 -0.00110 0.00059 -0.00033 -0.00036 0.00194 0.00102 0.00099 0.00036 0.00029 0.00050 0.00031 0.00024 0.00045 0.00126 0.00119 0.00140 -0.00160 -0.00161 -0.00099 -0.00101 -0.00242 -0.00244 -0.00001 -0.00005 0.00024 0.00001 -0.00000 -0.00008 0.00054 0.00000 -0.00002 -0.00002 -0.00001 -0.00007 0.00003 0.00033 -0.00027 -0.00002 0.00037 -0.00001 0.00003 -0.00011 -0.00031 0.00118 -0.00000 -0.00009 -0.00004 -0.00007 -0.00011 -0.00002 -0.00004 -0.00008 0.00071 0.00119 0.00001 -0.00005 0.00005 0.00017 0.00015 -0.00023 -0.00000 0.00040 0.00036 -0.00045 -0.00113 0.00003 -0.00020 0.00059 0.00041 -0.00019 -0.00101 0.00053 -0.00104 -0.00055 -0.00004 0.00076 -0.00038 -0.00287 0.00008 0.00151 0.00081 -0.00043 0.00086 0.00009 -0.00000 -0.00060 -0.00014 0.00005 -0.00005 -0.00019 -0.00015 -0.00003 -0.00011 0.00026 0.00003 0.00044 -0.00040 -0.00032 0.00090 0.00006 0.00025 0.00022 0.00027 0.00038 -0.00103 -0.00038 0.00190 -0.00149 -0.00084 0.00144 0.00067 0.00061 -0.00153 0.00069 0.00064 -0.00150 -0.00271 -0.00176 -0.00283 -0.00188 0.00209 0.00124 0.00203 0.00118 0.00144 0.00188 0.00171 0.00215 0.00056 0.00025 -0.00074 0.00116 0.00084 -0.00015 0.00005 -0.00147 0.00042 -0.00110 0.00059 -0.00033 -0.00036 0.00194 0.00102 0.00099 0.00036 0.00029 0.00050 0.00031 0.00024 0.00045 0.00126 0.00119 0.00140 -0.00160 -0.00161 -0.00099 -0.00101 -0.00242 -0.00244 1.82425 1.84881 3.41263 1.91590 2.99555 1.85841 3.34691 1.82486 1.82584 1.82579 3.37194 1.95064 1.94373 2.85657 2.89260 1.82392 3.23114 1.82534 1.86623 1.86757 3.32674 3.29696 1.82553 1.87434 1.85621 1.85783 3.25488 1.82544 1.87148 1.83420 1.91507 1.66025 1.82591 1.92785 1.92780 1.87819 1.87027 1.87697 1.84002 1.87105 1.94248 2.00968 1.79893 1.86769 2.01881 1.98340 1.88786 1.85052 2.01483 1.68217 1.94128 1.84736 1.84888 2.10095 1.76285 1.82527 1.87093 2.07034 1.78378 1.92472 1.83925 1.84911 3.07433 3.05985 3.11833 3.09814 2.94284 3.06116 3.13696 2.89450 3.00656 2.97200 3.21383 3.22059 3.09172 3.15992 3.01954 3.15895 3.20214 3.07100 3.02153 2.87363 2.46288 -1.60469 0.62431 0.61020 2.82582 -1.22837 2.62649 0.62650 -1.40154 -1.63963 2.64356 0.61553 1.17679 -0.84684 -3.11917 1.14038 -1.16804 0.83534 3.11791 -1.16189 -2.31670 -0.33242 -0.31039 1.67389 1.49672 -0.68356 -2.51490 -2.71339 1.38951 -0.44183 -0.16655 1.88553 1.82269 -2.40842 0.71338 3.07869 -1.29814 -1.41744 0.94787 2.85423 1.73284 -2.50007 -0.67942 -0.60675 1.44353 -3.01901 -2.64459 -0.59431 1.22633 -0.64513 1.38430 -3.07329 -1.04386 1.16460 -3.08916 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.006720 0.001846 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.579010e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 599.1614954305 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) -0.0245276666 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965355 0.000000 0.978374 1.543080 0.000000 3.521115 3.656476 2.719205 0.000000 5.373019 5.982929 4.792240 3.591848 0.000000 4.235307 5.095277 3.833825 4.128672 2.355934 0.000000 4.743377 5.141490 5.287468 6.440518 5.807610 4.892045 0.000000 4.779367 5.052625 5.463440 6.848678 6.619410 5.629365 0.966200 0.000000 4.202760 4.189883 3.524273 1.013843 3.832631 4.795998 6.667037 7.071755 0.000000 5.020000 5.118619 4.297276 1.651194 3.348508 4.773227 7.050982 7.563124 1.032270 0.000000 5.485945 5.821232 5.970376 6.799232 5.953083 5.371269 0.966178 1.529111 6.898722 7.202005 0.000000 3.966152 3.908706 3.490070 1.643417 3.854435 4.750663 5.868891 6.247138 1.028566 1.662546 6.036937 0.000000 6.232245 6.776408 5.615051 4.028459 0.983472 3.300977 6.549035 7.377686 4.080125 3.376058 6.586464 4.164013 0.000000 6.637432 7.160678 6.126823 4.639029 1.550407 3.705154 6.278892 7.143413 4.571388 3.890250 6.184963 4.463190 0.965189 0.000000 2.802525 3.259576 1.846127 1.585176 3.669835 3.312532 6.251828 6.654349 2.596041 3.066362 6.795305 3.017082 4.355710 5.062812 0.000000 3.487145 3.929555 2.518078 2.179068 4.112972 3.738424 7.130657 7.537673 3.155800 3.499586 7.699450 3.776003 4.722229 5.533947 0.965936 0.000000 3.893248 4.650451 3.404420 3.270525 1.770821 0.965670 4.828053 5.546015 3.867234 3.840194 5.237593 3.807391 2.750321 3.199525 2.718901 3.284234 0.000000 3.371960 4.088319 3.087405 3.304961 2.348266 1.560981 3.916579 4.605668 3.814581 3.960396 4.341685 3.510151 3.286745 3.530606 2.907828 3.671591 0.988333 0.000000 6.314451 6.520863 5.573771 3.014070 3.110713 5.096729 7.765927 8.401223 2.542819 1.511459 7.804612 2.990624 2.699448 3.182108 4.146868 4.431050 4.241322 4.559278 0.000000 6.800259 7.021042 5.978141 3.385309 3.590594 5.494186 8.585561 9.223687 3.046532 2.068301 8.672152 3.705678 3.131418 3.752241 4.373532 4.448988 4.709620 5.168327 0.966029 0.000000 6.198398 6.537426 5.484210 3.210252 2.209848 4.361775 7.268206 7.978644 2.960733 2.022052 7.303935 3.261381 1.709654 2.247664 4.062727 4.386119 3.568336 3.970728 0.991908 1.563092 0.000000 2.767967 3.236444 2.934474 3.679337 3.808115 3.202026 2.765899 3.246211 3.989483 4.436775 3.226844 3.321876 4.613786 4.660379 3.588176 4.516462 2.715562 1.744052 5.340007 6.090427 4.964026 0.000000 3.325326 3.771256 3.693342 4.658767 4.446462 3.673573 1.784356 2.307115 4.929064 5.353116 2.306995 4.193459 5.238303 5.148629 4.519323 5.427623 3.376122 2.395190 6.180625 6.964638 5.751455 0.982286 0.000000 1.805759 2.316693 2.128253 3.529463 4.349222 3.439263 3.218329 3.479936 3.989862 4.609588 3.848806 3.434607 5.202207 5.389240 3.207698 4.111062 3.012481 2.159668 5.697204 6.367015 5.415051 0.983157 1.581890 0.000000 4.030865 3.919431 3.907298 2.994028 4.332461 5.026943 4.789456 5.103184 2.558722 3.043145 4.830491 1.530844 4.705476 4.720154 4.021001 4.916336 4.157752 3.534316 4.083984 4.940584 4.167828 2.703112 3.328759 3.022769 0.000000 4.916810 4.860383 4.779635 3.613178 4.300538 5.326011 4.952297 5.349914 3.041779 3.241261 4.810725 2.074327 4.516177 4.361328 4.719004 5.588907 4.457818 3.875295 3.962588 4.890900 4.005947 3.181251 3.674059 3.715867 0.965992 0.000000 3.458496 3.526112 3.434231 3.091513 3.966225 4.293060 3.899951 4.268784 2.962898 3.440869 4.035582 2.031268 4.506603 4.510292 3.746305 4.696805 3.506465 2.745493 4.438529 5.283616 4.317933 1.722469 2.355474 2.155626 0.990368 1.561881 0.000000 3.059319 3.702749 2.239149 2.049280 2.859565 2.344371 5.757833 6.273283 2.954043 3.200502 6.278993 3.222614 3.648906 4.334993 0.987550 1.570470 1.760600 2.112220 4.031379 4.325452 3.713985 3.188926 4.076922 3.002917 4.044761 4.620647 3.611110 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9293,2.383,-.6176;1.9813,2.9501,.1619;.9798,2.359,-.8523;-1.3897,1.5341,.1962;-1.4301,-1.767,-1.2189;.2975,-.9777,-2.6128;4.1823,-1.6951,.2727;4.896,-1.1505,.6297;-1.7343,1.2617,1.11;-2.4662,.5479,.9675;4.0938,-2.4237,.9011;-.9542,.8113,1.6064;-2.2346,-2.2446,-.9157;-1.9097,-3.0292,-.4569;-.7527,1.8397,-1.2228;-1.3339,2.297,-1.8442;-.0916,-.7421,-1.761;.6595,-.7001,-1.1199;-3.4828,-.5548,.7795;-4.2768,-.2281,.3369;-3.0682,-1.2021,.1525;1.8096,-.2815,.1225;2.666,-.7584,.1867;2.0131,.6503,-.1158;.2474,.1494,2.2859;-.0168,-.6845,2.6959;.864,-.0928,1.5497;-.5857,.9394,-1.5925; 0.8436431 0.4741600 0.4255263 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= 1.89D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.767050537050 -688.767050537 1 6.863505324059e+02 -2.812357421736e+03 8.380904665634e+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. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.64D+01 1.02D+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= 1.10D+00 1.62D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.11D-02 1.33D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.12D-05 5.15D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 5.60D-08 2.62D-05. 47 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 6.73D-11 6.47D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 4.49D-14 2.79D-08. 1 vectors produced by pass 7 Test12= 1.38D-14 1.15D-09 XBig12= 4.89D-17 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 471 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.126 -0.117 95.699 0.354 -1.111 92.597 91.078 -0.319 89.646 0.754 -1.400 86.636 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4468.200S Tue Aug 1 12:40:43 2023 -19.17596 -19.14495 -19.14066 -19.13724 -19.13700 -19.13622 -19.12854 -19.12819 -19.12522 -1.08107 -1.03740 -1.03126 -1.02939 -1.02592 -1.01954 -1.01566 -1.00948 -1.00163 -0.57700 -0.57307 -0.55982 -0.54788 -0.54434 -0.54175 -0.53997 -0.53860 -0.53633 -0.52881 -0.44575 -0.43992 -0.42939 -0.41567 -0.41172 -0.40753 -0.39884 -0.39118 -0.38086 -0.34462 -0.34056 -0.33767 -0.33662 -0.33491 -0.32873 -0.32762 -0.32564 -0.00098 0.02758 0.03898 0.04735 0.05776 0.06847 0.08167 0.10229 0.10682 0.10919 0.11351 0.12790 0.13024 0.13348 0.13870 0.14289 0.14919 0.15400 0.16106 0.16863 0.17148 0.17671 0.18842 0.19133 0.19358 0.19964 0.20291 0.21181 0.21619 0.22596 0.22976 0.23477 0.24738 0.25509 0.25656 0.26192 0.26316 0.26982 0.27665 0.28075 0.29090 0.29493 0.29922 0.30425 0.30765 0.32190 0.34145 0.35830 0.37705 0.38724 0.40229 0.41992 0.45036 0.45940 0.47820 0.48799 0.48900 0.50083 0.51198 0.51880 0.54580 0.55407 0.55449 0.56267 0.57875 0.58163 0.59161 0.61708 0.62509 0.62960 0.64566 0.66471 0.68812 0.69543 0.91427 0.92811 0.93172 0.94652 0.95065 0.95352 0.96910 0.97156 1.00126 1.00533 1.00619 1.02269 1.02762 1.03634 1.04052 1.04982 1.06214 1.06860 1.07111 1.07708 1.10076 1.10477 1.11300 1.12067 1.14377 1.15143 1.15922 1.19084 1.21822 1.23972 1.25195 1.25640 1.27334 1.27797 1.29530 1.29567 1.30028 1.31539 1.32670 1.34112 1.35320 1.36405 1.37026 1.39152 1.40177 1.41018 1.42075 1.44572 1.45036 1.47067 1.50088 1.50332 1.52483 1.55433 1.57116 1.58101 1.59213 1.60122 1.61470 1.62791 1.63626 1.64760 1.66047 1.67378 1.71395 1.73301 1.73715 1.76060 1.78032 1.80233 1.85032 1.87598 1.88283 1.96717 2.00704 2.01348 2.02132 2.02680 2.03121 2.04712 2.08556 2.19981 2.22237 2.24842 2.26187 2.29040 2.29054 2.33205 2.34977 2.36562 2.39947 2.41961 2.43516 2.54233 2.56310 2.56569 2.57498 2.59593 2.59781 2.61200 2.62573 2.68074 2.69874 2.71889 2.73191 2.75126 2.77368 2.79806 2.80440 2.82204 2.85456 2.85746 3.07515 3.08185 3.08902 3.10045 3.10598 3.10915 3.11619 3.12021 3.12980 3.14008 3.15310 3.16375 3.17138 3.17976 3.18874 3.20152 3.27147 3.28628 3.29062 3.29572 3.29976 3.30414 3.31192 3.32235 3.32627 3.34975 3.51754 3.65687 3.66850 3.68180 3.70021 3.71102 3.72612 3.73775 3.74793 3.84737 3.86822 3.86955 3.89448 3.90319 3.91501 3.92226 3.92779 3.94549 3.97076 4.95165 4.97201 4.98489 4.98808 5.01400 5.03261 5.06042 5.08218 5.15146 5.35295 5.36209 5.37577 5.38584 5.39564 5.45402 5.47602 5.49801 5.58911 5.62686 5.64325 5.65292 5.65329 5.66216 5.67993 5.72859 5.73357 5.76013 49.85479 49.85797 49.87570 49.87860 49.89705 49.91885 49.92378 49.93842 49.97055 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 -0.688118 0.311806 0.376961 0.492730 0.415457 0.343616 -0.647327 0.324588 -0.680307 0.530542 0.324799 0.495556 -0.732706 0.320327 -0.711398 0.355929 -0.715652 0.404418 -0.751135 0.332536 0.445687 -0.877874 0.500888 0.409419 -0.725579 0.327003 0.430969 0.386864 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 0.000649 0.002061 0.838521 0.003079 0.031396 0.032383 0.027088 0.032432 0.032392 1.00000 2.79796158e-01 -4.66053849e-01 -1.77673817e-02 9.81261701e+01 -1.16574635e-01 9.56991372e+01 3.54496725e-01 -1.11074853e+00 9.25967321e+01 -5.5465 -0.0011 -0.0008 0.0002 7.8961 15.7155 28.9097 34.8448 40.1205 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 28.6123 34.4899 39.8480 42.5468 59.6873 66.2399 68.2440 75.2144 89.7797 114.3404 151.8274 176.9825 192.0284 198.4916 212.8532 226.3348 235.8057 245.0025 256.2825 276.6594 278.4242 281.3401 289.0787 306.2658 318.4969 323.4301 337.3808 353.9214 379.9751 384.0057 402.4360 434.3264 459.4959 489.9768 517.7989 554.6557 614.8342 687.5939 701.6134 717.1841 738.8802 748.9735 777.9982 846.1403 892.7255 898.2243 958.2355 1009.9851 1342.5192 1597.4561 1598.1838 1607.9234 1614.2433 1621.3127 1627.1686 1632.1412 1639.2202 1717.0739 1759.5707 2454.2299 2606.0202 2877.1424 3257.7278 3278.5877 3303.3358 3359.3352 3435.8796 3448.5148 3462.1226 3546.7171 3778.0896 3815.7193 3816.6063 3822.0491 3824.2039 3828.3742 3828.8156 3856.4440 5.3347 5.0807 5.1972 5.2869 5.1122 5.6520 5.2751 5.4559 5.9667 6.0905 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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 -688.7670505 9.003E-9 1.196E-5 0.2320346 0.2547859 -688.5122647 -688.5113205 -688.5869175 2.5686316,-11.6793807,9.1107491,-6.1422297,13.7704609,-5.4642281 C01 [X(H19O9)] -0.1578104 -0.1640908 -0.4939411 -0.9925431 0.1291783 0.0971597 0.1141156 -0.7004395 0.0718526 0.0906853 0.1005768 -1.0708976 0.3911811 -0.047764 -0.0450687 -0.0009585 0.3174747 -0.0415429 -0.0227688 -0.0650625 0.3962802 0.8322328 -0.1469578 0.0216232 -0.1823047 0.4110929 -0.0548727 0.0263237 -0.0495219 0.4035575 0.5680688 0.393856 -0.2262899 0.4206437 1.0779954 -0.368021 -0.2403386 -0.3753832 0.6160561 0.8797532 0.0881087 -0.2676097 0.105923 0.4343085 -0.0470676 -0.2938967 -0.0566678 0.4741567 0.3271475 -0.065301 -0.0228218 -0.0133183 0.3759751 -0.0005728 -0.0311835 -0.0261323 0.407949 -0.8737434 -0.112159 -0.1336396 -0.1183934 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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:-2.4885,.0301,1.8949;-2.6426,.9409,2.1752;-1.5736,-.1718,2.1764;.9704,.6563,1.6901;1.7533,-1.6741,-.9286;-.1758,-2.8228,-.2146;-3.6332,-.4018,-2.688;-4.4417,.0788,-2.4669;1.4119,1.4579,1.2538;2.2891,1.1323,.8177;-3.3411,-.0159,-3.5242;.7888,1.7739,.4989;2.6629,-1.502,-1.2604;2.5609,-1.3074,-2.2002;.2148,-.6265,2.2342;.6379,-1.0657,2.9833;.1818,-1.9279,-.1528;-.5271,-1.3268,-.4888;3.5349,.6564,.1064;4.2041,.3555,.7347;3.2635,-.1471,-.408;-1.6876,-.052,-.7534;-2.3976,-.1588,-1.4238;-2.1233,-.0087,.1269;-.1825,2.1886,-.6093;.2958,2.3401,-1.4348;-.7536,1.3952,-.7674;.2566,-1.2521,1.4712; 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/ CONF154 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 45 599.1614954305 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) -0.0245276666 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965355 0.000000 0.978374 1.543080 0.000000 3.521115 3.656476 2.719205 0.000000 5.373019 5.982929 4.792240 3.591848 0.000000 4.235307 5.095277 3.833825 4.128672 2.355934 0.000000 4.743377 5.141490 5.287468 6.440518 5.807610 4.892045 0.000000 4.779367 5.052625 5.463440 6.848678 6.619410 5.629365 0.966200 0.000000 4.202760 4.189883 3.524273 1.013843 3.832631 4.795998 6.667037 7.071755 0.000000 5.020000 5.118619 4.297276 1.651194 3.348508 4.773227 7.050982 7.563124 1.032270 0.000000 5.485945 5.821232 5.970376 6.799232 5.953083 5.371269 0.966178 1.529111 6.898722 7.202005 0.000000 3.966152 3.908706 3.490070 1.643417 3.854435 4.750663 5.868891 6.247138 1.028566 1.662546 6.036937 0.000000 6.232245 6.776408 5.615051 4.028459 0.983472 3.300977 6.549035 7.377686 4.080125 3.376058 6.586464 4.164013 0.000000 6.637432 7.160678 6.126823 4.639029 1.550407 3.705154 6.278892 7.143413 4.571388 3.890250 6.184963 4.463190 0.965189 0.000000 2.802525 3.259576 1.846127 1.585176 3.669835 3.312532 6.251828 6.654349 2.596041 3.066362 6.795305 3.017082 4.355710 5.062812 0.000000 3.487145 3.929555 2.518078 2.179068 4.112972 3.738424 7.130657 7.537673 3.155800 3.499586 7.699450 3.776003 4.722229 5.533947 0.965936 0.000000 3.893248 4.650451 3.404420 3.270525 1.770821 0.965670 4.828053 5.546015 3.867234 3.840194 5.237593 3.807391 2.750321 3.199525 2.718901 3.284234 0.000000 3.371960 4.088319 3.087405 3.304961 2.348266 1.560981 3.916579 4.605668 3.814581 3.960396 4.341685 3.510151 3.286745 3.530606 2.907828 3.671591 0.988333 0.000000 6.314451 6.520863 5.573771 3.014070 3.110713 5.096729 7.765927 8.401223 2.542819 1.511459 7.804612 2.990624 2.699448 3.182108 4.146868 4.431050 4.241322 4.559278 0.000000 6.800259 7.021042 5.978141 3.385309 3.590594 5.494186 8.585561 9.223687 3.046532 2.068301 8.672152 3.705678 3.131418 3.752241 4.373532 4.448988 4.709620 5.168327 0.966029 0.000000 6.198398 6.537426 5.484210 3.210252 2.209848 4.361775 7.268206 7.978644 2.960733 2.022052 7.303935 3.261381 1.709654 2.247664 4.062727 4.386119 3.568336 3.970728 0.991908 1.563092 0.000000 2.767967 3.236444 2.934474 3.679337 3.808115 3.202026 2.765899 3.246211 3.989483 4.436775 3.226844 3.321876 4.613786 4.660379 3.588176 4.516462 2.715562 1.744052 5.340007 6.090427 4.964026 0.000000 3.325326 3.771256 3.693342 4.658767 4.446462 3.673573 1.784356 2.307115 4.929064 5.353116 2.306995 4.193459 5.238303 5.148629 4.519323 5.427623 3.376122 2.395190 6.180625 6.964638 5.751455 0.982286 0.000000 1.805759 2.316693 2.128253 3.529463 4.349222 3.439263 3.218329 3.479936 3.989862 4.609588 3.848806 3.434607 5.202207 5.389240 3.207698 4.111062 3.012481 2.159668 5.697204 6.367015 5.415051 0.983157 1.581890 0.000000 4.030865 3.919431 3.907298 2.994028 4.332461 5.026943 4.789456 5.103184 2.558722 3.043145 4.830491 1.530844 4.705476 4.720154 4.021001 4.916336 4.157752 3.534316 4.083984 4.940584 4.167828 2.703112 3.328759 3.022769 0.000000 4.916810 4.860383 4.779635 3.613178 4.300538 5.326011 4.952297 5.349914 3.041779 3.241261 4.810725 2.074327 4.516177 4.361328 4.719004 5.588907 4.457818 3.875295 3.962588 4.890900 4.005947 3.181251 3.674059 3.715867 0.965992 0.000000 3.458496 3.526112 3.434231 3.091513 3.966225 4.293060 3.899951 4.268784 2.962898 3.440869 4.035582 2.031268 4.506603 4.510292 3.746305 4.696805 3.506465 2.745493 4.438529 5.283616 4.317933 1.722469 2.355474 2.155626 0.990368 1.561881 0.000000 3.059319 3.702749 2.239149 2.049280 2.859565 2.344371 5.757833 6.273283 2.954043 3.200502 6.278993 3.222614 3.648906 4.334993 0.987550 1.570470 1.760600 2.112220 4.031379 4.325452 3.713985 3.188926 4.076922 3.002917 4.044761 4.620647 3.611110 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9293,2.383,-.6176;1.9813,2.9501,.1619;.9798,2.359,-.8523;-1.3897,1.5341,.1962;-1.4301,-1.767,-1.2189;.2975,-.9777,-2.6128;4.1823,-1.6951,.2727;4.896,-1.1505,.6297;-1.7343,1.2617,1.11;-2.4662,.5479,.9675;4.0938,-2.4237,.9011;-.9542,.8113,1.6064;-2.2346,-2.2446,-.9157;-1.9097,-3.0292,-.4569;-.7527,1.8397,-1.2228;-1.3339,2.297,-1.8442;-.0916,-.7421,-1.761;.6595,-.7001,-1.1199;-3.4828,-.5548,.7795;-4.2768,-.2281,.3369;-3.0682,-1.2021,.1525;1.8096,-.2815,.1225;2.666,-.7584,.1867;2.0131,.6503,-.1158;.2474,.1494,2.2859;-.0168,-.6845,2.6959;.864,-.0928,1.5497;-.5857,.9394,-1.5925; 0.8436431 0.4741600 0.4255263 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= 1.89D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.767050537045 -688.767050537028 0.000000000016 -688.767050537 2 6.863505198150e+02 -2.812357396374e+03 8.380904537927e+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. PT126.700S Tue Aug 1 12:41:00 2023 -19.17596 -19.14495 -19.14066 -19.13724 -19.13699 -19.13622 -19.12853 -19.12820 -19.12522 -1.08107 -1.03740 -1.03126 -1.02939 -1.02592 -1.01954 -1.01566 -1.00948 -1.00163 -0.57700 -0.57307 -0.55982 -0.54788 -0.54434 -0.54175 -0.53997 -0.53860 -0.53633 -0.52881 -0.44575 -0.43992 -0.42939 -0.41567 -0.41172 -0.40753 -0.39884 -0.39118 -0.38086 -0.34462 -0.34056 -0.33767 -0.33662 -0.33491 -0.32873 -0.32762 -0.32564 -0.00098 0.02758 0.03898 0.04735 0.05776 0.06847 0.08167 0.10229 0.10682 0.10919 0.11351 0.12790 0.13024 0.13348 0.13870 0.14289 0.14919 0.15400 0.16106 0.16863 0.17148 0.17671 0.18842 0.19133 0.19358 0.19964 0.20291 0.21181 0.21619 0.22596 0.22976 0.23477 0.24738 0.25509 0.25656 0.26192 0.26316 0.26982 0.27665 0.28075 0.29090 0.29493 0.29922 0.30425 0.30765 0.32190 0.34145 0.35830 0.37705 0.38724 0.40229 0.41992 0.45036 0.45940 0.47820 0.48799 0.48900 0.50083 0.51198 0.51880 0.54580 0.55407 0.55449 0.56267 0.57875 0.58163 0.59161 0.61708 0.62509 0.62960 0.64566 0.66471 0.68812 0.69543 0.91427 0.92811 0.93172 0.94652 0.95065 0.95352 0.96910 0.97156 1.00126 1.00533 1.00619 1.02269 1.02762 1.03634 1.04052 1.04982 1.06214 1.06860 1.07111 1.07708 1.10076 1.10477 1.11300 1.12067 1.14377 1.15143 1.15922 1.19084 1.21822 1.23972 1.25195 1.25640 1.27334 1.27797 1.29530 1.29567 1.30028 1.31539 1.32670 1.34112 1.35320 1.36405 1.37026 1.39152 1.40177 1.41018 1.42075 1.44572 1.45036 1.47067 1.50088 1.50332 1.52483 1.55433 1.57116 1.58101 1.59213 1.60122 1.61470 1.62791 1.63626 1.64760 1.66047 1.67378 1.71395 1.73301 1.73715 1.76060 1.78032 1.80233 1.85032 1.87598 1.88283 1.96717 2.00704 2.01348 2.02132 2.02680 2.03121 2.04712 2.08556 2.19981 2.22237 2.24842 2.26187 2.29040 2.29054 2.33205 2.34977 2.36562 2.39947 2.41961 2.43516 2.54233 2.56310 2.56569 2.57498 2.59593 2.59781 2.61200 2.62573 2.68074 2.69874 2.71889 2.73191 2.75126 2.77368 2.79806 2.80440 2.82204 2.85456 2.85746 3.07515 3.08185 3.08902 3.10045 3.10598 3.10915 3.11619 3.12021 3.12980 3.14008 3.15310 3.16375 3.17138 3.17976 3.18874 3.20152 3.27147 3.28628 3.29062 3.29572 3.29976 3.30414 3.31192 3.32235 3.32627 3.34975 3.51754 3.65687 3.66850 3.68180 3.70021 3.71102 3.72612 3.73775 3.74793 3.84737 3.86822 3.86955 3.89448 3.90319 3.91501 3.92226 3.92779 3.94549 3.97076 4.95165 4.97201 4.98490 4.98808 5.01400 5.03261 5.06042 5.08218 5.15146 5.35295 5.36209 5.37577 5.38584 5.39564 5.45402 5.47602 5.49801 5.58911 5.62686 5.64325 5.65292 5.65329 5.66216 5.67993 5.72859 5.73357 5.76013 49.85479 49.85797 49.87571 49.87861 49.89705 49.91885 49.92378 49.93842 49.97055 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 -0.688117 0.311806 0.376961 0.492730 0.415458 0.343616 -0.647326 0.324588 -0.680307 0.530542 0.324799 0.495556 -0.732706 0.320327 -0.711398 0.355929 -0.715652 0.404418 -0.751136 0.332537 0.445688 -0.877875 0.500888 0.409419 -0.725578 0.327002 0.430968 0.386864 1.00000 0.7112 -1.1846 -0.0452 1.3824 -27.7545 -41.9158 -50.2665 -14.2043 15.6097 -9.7378 12.2244 -1.9368 -10.2876 -14.2043 15.6097 -9.7378 60.5443 -12.7705 -28.4241 10.8904 -11.7571 46.1643 10.0150 -12.6716 15.0470 6.6163 -1034.7330 -651.2339 -494.0625 -223.0128 290.2351 -39.2718 -40.4146 6.1199 -49.2459 -411.4441 -425.6243 -220.6453 -91.6139 87.8840 -70.3855 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-002 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF154 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7670505 RMSD=8.886e-09 Dipole=-0.1578115,-0.1640921,-0.493941 Quadrupole=2.5686334,-11.6793766,9.1107432,-6.1422262,13.7704557,-5.4642289 PG=C01 [X(H19O9)] 0 -2.4885278812 0.0301142636 1.8949035629 0 -2.64256545 0.9409447696 2.175206608 0 -1.5735541045 -0.1718493122 2.1764157092 0 0.9703949483 0.6563377404 1.690097226 0 1.7532761463 -1.6741248682 -0.9285697027 0 -0.1757929032 -2.822774964 -0.2146240753 0 -3.6331949065 -0.4018242353 -2.6879763618 0 -4.4416615621 0.0788471538 -2.4668900234 0 1.411916275 1.4579429673 1.2537880519 0 2.2890518399 1.1322880045 0.8177110752 0 -3.3410712453 -0.0159469694 -3.5241955564 0 0.7887919083 1.7738817965 0.4989064194 0 2.66294648 -1.5020118387 -1.2603739469 0 2.5608700869 -1.3074362454 -2.2002198972 0 0.214771686 -0.6265296559 2.2342194012 0 0.6379351978 -1.0657352787 2.983260933 0 0.181785466 -1.927882166 -0.152791043 0 -0.5271344667 -1.3267599478 -0.4887783146 0 3.534874679 0.6563807925 0.1064113567 0 4.2041268917 0.3554563631 0.7347089092 0 3.2634522753 -0.1470930754 -0.4080217984 0 -1.6876316844 -0.0520265298 -0.7533905129 0 -2.3975796555 -0.1588143437 -1.4238051397 0 -2.1233378522 -0.0087080046 0.1268834504 0 -0.1825023079 2.1886492742 -0.6092620775 0 0.2957496482 2.3400987377 -1.4347794847 0 -0.7536189637 1.3951506121 -0.7674188053 0 0.256620272 -1.2521090788 1.4712292241 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:-2.4885,.0301,1.8949;-2.6426,.9409,2.1752;-1.5736,-.1718,2.1764;.9704,.6563,1.6901;1.7533,-1.6741,-.9286;-.1758,-2.8228,-.2146;-3.6332,-.4018,-2.688;-4.4417,.0788,-2.4669;1.4119,1.4579,1.2538;2.2891,1.1323,.8177;-3.3411,-.0159,-3.5242;.7888,1.7739,.4989;2.6629,-1.502,-1.2604;2.5609,-1.3074,-2.2002;.2148,-.6265,2.2342;.6379,-1.0657,2.9833;.1818,-1.9279,-.1528;-.5271,-1.3268,-.4888;3.5349,.6564,.1064;4.2041,.3555,.7347;3.2635,-.1471,-.408;-1.6876,-.052,-.7534;-2.3976,-.1588,-1.4238;-2.1233,-.0087,.1269;-.1825,2.1886,-.6093;.2958,2.3401,-1.4348;-.7536,1.3952,-.7674;.2566,-1.2521,1.4712; 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/ CONF154 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 45 599.1614954305 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) -0.0245276666 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965355 0.000000 0.978374 1.543080 0.000000 3.521115 3.656476 2.719205 0.000000 5.373019 5.982929 4.792240 3.591848 0.000000 4.235307 5.095277 3.833825 4.128672 2.355934 0.000000 4.743377 5.141490 5.287468 6.440518 5.807610 4.892045 0.000000 4.779367 5.052625 5.463440 6.848678 6.619410 5.629365 0.966200 0.000000 4.202760 4.189883 3.524273 1.013843 3.832631 4.795998 6.667037 7.071755 0.000000 5.020000 5.118619 4.297276 1.651194 3.348508 4.773227 7.050982 7.563124 1.032270 0.000000 5.485945 5.821232 5.970376 6.799232 5.953083 5.371269 0.966178 1.529111 6.898722 7.202005 0.000000 3.966152 3.908706 3.490070 1.643417 3.854435 4.750663 5.868891 6.247138 1.028566 1.662546 6.036937 0.000000 6.232245 6.776408 5.615051 4.028459 0.983472 3.300977 6.549035 7.377686 4.080125 3.376058 6.586464 4.164013 0.000000 6.637432 7.160678 6.126823 4.639029 1.550407 3.705154 6.278892 7.143413 4.571388 3.890250 6.184963 4.463190 0.965189 0.000000 2.802525 3.259576 1.846127 1.585176 3.669835 3.312532 6.251828 6.654349 2.596041 3.066362 6.795305 3.017082 4.355710 5.062812 0.000000 3.487145 3.929555 2.518078 2.179068 4.112972 3.738424 7.130657 7.537673 3.155800 3.499586 7.699450 3.776003 4.722229 5.533947 0.965936 0.000000 3.893248 4.650451 3.404420 3.270525 1.770821 0.965670 4.828053 5.546015 3.867234 3.840194 5.237593 3.807391 2.750321 3.199525 2.718901 3.284234 0.000000 3.371960 4.088319 3.087405 3.304961 2.348266 1.560981 3.916579 4.605668 3.814581 3.960396 4.341685 3.510151 3.286745 3.530606 2.907828 3.671591 0.988333 0.000000 6.314451 6.520863 5.573771 3.014070 3.110713 5.096729 7.765927 8.401223 2.542819 1.511459 7.804612 2.990624 2.699448 3.182108 4.146868 4.431050 4.241322 4.559278 0.000000 6.800259 7.021042 5.978141 3.385309 3.590594 5.494186 8.585561 9.223687 3.046532 2.068301 8.672152 3.705678 3.131418 3.752241 4.373532 4.448988 4.709620 5.168327 0.966029 0.000000 6.198398 6.537426 5.484210 3.210252 2.209848 4.361775 7.268206 7.978644 2.960733 2.022052 7.303935 3.261381 1.709654 2.247664 4.062727 4.386119 3.568336 3.970728 0.991908 1.563092 0.000000 2.767967 3.236444 2.934474 3.679337 3.808115 3.202026 2.765899 3.246211 3.989483 4.436775 3.226844 3.321876 4.613786 4.660379 3.588176 4.516462 2.715562 1.744052 5.340007 6.090427 4.964026 0.000000 3.325326 3.771256 3.693342 4.658767 4.446462 3.673573 1.784356 2.307115 4.929064 5.353116 2.306995 4.193459 5.238303 5.148629 4.519323 5.427623 3.376122 2.395190 6.180625 6.964638 5.751455 0.982286 0.000000 1.805759 2.316693 2.128253 3.529463 4.349222 3.439263 3.218329 3.479936 3.989862 4.609588 3.848806 3.434607 5.202207 5.389240 3.207698 4.111062 3.012481 2.159668 5.697204 6.367015 5.415051 0.983157 1.581890 0.000000 4.030865 3.919431 3.907298 2.994028 4.332461 5.026943 4.789456 5.103184 2.558722 3.043145 4.830491 1.530844 4.705476 4.720154 4.021001 4.916336 4.157752 3.534316 4.083984 4.940584 4.167828 2.703112 3.328759 3.022769 0.000000 4.916810 4.860383 4.779635 3.613178 4.300538 5.326011 4.952297 5.349914 3.041779 3.241261 4.810725 2.074327 4.516177 4.361328 4.719004 5.588907 4.457818 3.875295 3.962588 4.890900 4.005947 3.181251 3.674059 3.715867 0.965992 0.000000 3.458496 3.526112 3.434231 3.091513 3.966225 4.293060 3.899951 4.268784 2.962898 3.440869 4.035582 2.031268 4.506603 4.510292 3.746305 4.696805 3.506465 2.745493 4.438529 5.283616 4.317933 1.722469 2.355474 2.155626 0.990368 1.561881 0.000000 3.059319 3.702749 2.239149 2.049280 2.859565 2.344371 5.757833 6.273283 2.954043 3.200502 6.278993 3.222614 3.648906 4.334993 0.987550 1.570470 1.760600 2.112220 4.031379 4.325452 3.713985 3.188926 4.076922 3.002917 4.044761 4.620647 3.611110 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9293,2.383,-.6176;1.9813,2.9501,.1619;.9798,2.359,-.8523;-1.3897,1.5341,.1962;-1.4301,-1.767,-1.2189;.2975,-.9777,-2.6128;4.1823,-1.6951,.2727;4.896,-1.1505,.6297;-1.7343,1.2617,1.11;-2.4662,.5479,.9675;4.0938,-2.4237,.9011;-.9542,.8113,1.6064;-2.2346,-2.2446,-.9157;-1.9097,-3.0292,-.4569;-.7527,1.8397,-1.2228;-1.3339,2.297,-1.8442;-.0916,-.7421,-1.761;.6595,-.7001,-1.1199;-3.4828,-.5548,.7795;-4.2768,-.2281,.3369;-3.0682,-1.2021,.1525;1.8096,-.2815,.1225;2.666,-.7584,.1867;2.0131,.6503,-.1158;.2474,.1494,2.2859;-.0168,-.6845,2.6959;.864,-.0928,1.5497;-.5857,.9394,-1.5925; 0.8436431 0.4741600 0.4255263 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= 1.89D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.767050537044 -688.767050537029 0.000000000015 -688.767050537 2 6.863505198150e+02 -2.812357396374e+03 8.380904537927e+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. PT1443.600S Tue Aug 1 12:44:24 2023 -19.17596 -19.14495 -19.14066 -19.13724 -19.13699 -19.13622 -19.12853 -19.12820 -19.12522 -1.08107 -1.03740 -1.03126 -1.02939 -1.02592 -1.01954 -1.01566 -1.00948 -1.00163 -0.57700 -0.57307 -0.55982 -0.54788 -0.54434 -0.54175 -0.53997 -0.53860 -0.53633 -0.52881 -0.44575 -0.43992 -0.42939 -0.41567 -0.41172 -0.40753 -0.39884 -0.39118 -0.38086 -0.34462 -0.34056 -0.33767 -0.33662 -0.33491 -0.32873 -0.32762 -0.32564 -0.00098 0.02758 0.03898 0.04735 0.05776 0.06847 0.08167 0.10229 0.10682 0.10919 0.11351 0.12790 0.13024 0.13348 0.13870 0.14289 0.14919 0.15400 0.16106 0.16863 0.17148 0.17671 0.18842 0.19133 0.19358 0.19964 0.20291 0.21181 0.21619 0.22596 0.22976 0.23477 0.24738 0.25509 0.25656 0.26192 0.26316 0.26982 0.27665 0.28075 0.29090 0.29493 0.29922 0.30425 0.30765 0.32190 0.34145 0.35830 0.37705 0.38724 0.40229 0.41992 0.45036 0.45940 0.47820 0.48799 0.48900 0.50083 0.51198 0.51880 0.54580 0.55407 0.55449 0.56267 0.57875 0.58163 0.59161 0.61708 0.62509 0.62960 0.64566 0.66471 0.68812 0.69543 0.91427 0.92811 0.93172 0.94652 0.95065 0.95352 0.96910 0.97156 1.00126 1.00533 1.00619 1.02269 1.02762 1.03634 1.04052 1.04982 1.06214 1.06860 1.07111 1.07708 1.10076 1.10477 1.11300 1.12067 1.14377 1.15143 1.15922 1.19084 1.21822 1.23972 1.25195 1.25640 1.27334 1.27797 1.29530 1.29567 1.30028 1.31539 1.32670 1.34112 1.35320 1.36405 1.37026 1.39152 1.40177 1.41018 1.42075 1.44572 1.45036 1.47067 1.50088 1.50332 1.52483 1.55433 1.57116 1.58101 1.59213 1.60122 1.61470 1.62791 1.63626 1.64760 1.66047 1.67378 1.71395 1.73301 1.73715 1.76060 1.78032 1.80233 1.85032 1.87598 1.88283 1.96717 2.00704 2.01348 2.02132 2.02680 2.03121 2.04712 2.08556 2.19981 2.22237 2.24842 2.26187 2.29040 2.29054 2.33205 2.34977 2.36562 2.39947 2.41961 2.43516 2.54233 2.56310 2.56569 2.57498 2.59593 2.59781 2.61200 2.62573 2.68074 2.69874 2.71889 2.73191 2.75126 2.77368 2.79806 2.80440 2.82204 2.85456 2.85746 3.07515 3.08185 3.08902 3.10045 3.10598 3.10915 3.11619 3.12021 3.12980 3.14008 3.15310 3.16375 3.17138 3.17976 3.18874 3.20152 3.27147 3.28628 3.29062 3.29572 3.29976 3.30414 3.31192 3.32235 3.32627 3.34975 3.51754 3.65687 3.66850 3.68180 3.70021 3.71102 3.72612 3.73775 3.74793 3.84737 3.86822 3.86955 3.89448 3.90319 3.91501 3.92226 3.92779 3.94549 3.97076 4.95165 4.97201 4.98490 4.98808 5.01400 5.03261 5.06042 5.08218 5.15146 5.35295 5.36209 5.37577 5.38584 5.39564 5.45402 5.47602 5.49801 5.58911 5.62686 5.64325 5.65292 5.65329 5.66216 5.67993 5.72859 5.73357 5.76013 49.85479 49.85797 49.87571 49.87861 49.89705 49.91885 49.92378 49.93842 49.97055 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 -0.688117 0.311806 0.376961 0.492730 0.415458 0.343616 -0.647326 0.324588 -0.680307 0.530542 0.324799 0.495556 -0.732706 0.320327 -0.711398 0.355929 -0.715652 0.404418 -0.751136 0.332537 0.445688 -0.877875 0.500888 0.409419 -0.725578 0.327002 0.430968 0.386864 1.00000 0.7112 -1.1846 -0.0452 1.3824 -27.7545 -41.9158 -50.2665 -14.2043 15.6097 -9.7378 12.2244 -1.9368 -10.2876 -14.2043 15.6097 -9.7378 60.5443 -12.7705 -28.4241 10.8904 -11.7571 46.1643 10.0150 -12.6716 15.0470 6.6163 -1034.7330 -651.2339 -494.0625 -223.0128 290.2351 -39.2718 -40.4146 6.1199 -49.2459 -411.4441 -425.6243 -220.6453 -91.6139 87.8840 -70.3855 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-002 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/CONF154 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7670505 RMSD=8.886e-09 Dipole=-0.1578115,-0.1640921,-0.493941 Quadrupole=2.5686334,-11.6793766,9.1107432,-6.1422262,13.7704557,-5.4642289 PG=C01 [X(H19O9)] 0 -2.4885278812 0.0301142636 1.8949035629 0 -2.64256545 0.9409447696 2.175206608 0 -1.5735541045 -0.1718493122 2.1764157092 0 0.9703949483 0.6563377404 1.690097226 0 1.7532761463 -1.6741248682 -0.9285697027 0 -0.1757929032 -2.822774964 -0.2146240753 0 -3.6331949065 -0.4018242353 -2.6879763618 0 -4.4416615621 0.0788471538 -2.4668900234 0 1.411916275 1.4579429673 1.2537880519 0 2.2890518399 1.1322880045 0.8177110752 0 -3.3410712453 -0.0159469694 -3.5241955564 0 0.7887919083 1.7738817965 0.4989064194 0 2.66294648 -1.5020118387 -1.2603739469 0 2.5608700869 -1.3074362454 -2.2002198972 0 0.214771686 -0.6265296559 2.2342194012 0 0.6379351978 -1.0657352787 2.983260933 0 0.181785466 -1.927882166 -0.152791043 0 -0.5271344667 -1.3267599478 -0.4887783146 0 3.534874679 0.6563807925 0.1064113567 0 4.2041268917 0.3554563631 0.7347089092 0 3.2634522753 -0.1470930754 -0.4080217984 0 -1.6876316844 -0.0520265298 -0.7533905129 0 -2.3975796555 -0.1588143437 -1.4238051397 0 -2.1233378522 -0.0087080046 0.1268834504 0 -0.1825023079 2.1886492742 -0.6092620775 0 0.2957496482 2.3400987377 -1.4347794847 0 -0.7536189637 1.3951506121 -0.7674188053 0 0.256620272 -1.2521090788 1.4712292241 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:-2.4885,.0301,1.8949;-2.6426,.9409,2.1752;-1.5736,-.1718,2.1764;.9704,.6563,1.6901;1.7533,-1.6741,-.9286;-.1758,-2.8228,-.2146;-3.6332,-.4018,-2.688;-4.4417,.0788,-2.4669;1.4119,1.4579,1.2538;2.2891,1.1323,.8177;-3.3411,-.0159,-3.5242;.7888,1.7739,.4989;2.6629,-1.502,-1.2604;2.5609,-1.3074,-2.2002;.2148,-.6265,2.2342;.6379,-1.0657,2.9833;.1818,-1.9279,-.1528;-.5271,-1.3268,-.4888;3.5349,.6564,.1064;4.2041,.3555,.7347;3.2635,-.1471,-.408;-1.6876,-.052,-.7534;-2.3976,-.1588,-1.4238;-2.1233,-.0087,.1269;-.1825,2.1886,-.6093;.2958,2.3401,-1.4348;-.7536,1.3952,-.7674;.2566,-1.2521,1.4712; 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/ CONF154 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 45 599.1614954305 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) -0.0245276666 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965355 0.000000 0.978374 1.543080 0.000000 3.521115 3.656476 2.719205 0.000000 5.373019 5.982929 4.792240 3.591848 0.000000 4.235307 5.095277 3.833825 4.128672 2.355934 0.000000 4.743377 5.141490 5.287468 6.440518 5.807610 4.892045 0.000000 4.779367 5.052625 5.463440 6.848678 6.619410 5.629365 0.966200 0.000000 4.202760 4.189883 3.524273 1.013843 3.832631 4.795998 6.667037 7.071755 0.000000 5.020000 5.118619 4.297276 1.651194 3.348508 4.773227 7.050982 7.563124 1.032270 0.000000 5.485945 5.821232 5.970376 6.799232 5.953083 5.371269 0.966178 1.529111 6.898722 7.202005 0.000000 3.966152 3.908706 3.490070 1.643417 3.854435 4.750663 5.868891 6.247138 1.028566 1.662546 6.036937 0.000000 6.232245 6.776408 5.615051 4.028459 0.983472 3.300977 6.549035 7.377686 4.080125 3.376058 6.586464 4.164013 0.000000 6.637432 7.160678 6.126823 4.639029 1.550407 3.705154 6.278892 7.143413 4.571388 3.890250 6.184963 4.463190 0.965189 0.000000 2.802525 3.259576 1.846127 1.585176 3.669835 3.312532 6.251828 6.654349 2.596041 3.066362 6.795305 3.017082 4.355710 5.062812 0.000000 3.487145 3.929555 2.518078 2.179068 4.112972 3.738424 7.130657 7.537673 3.155800 3.499586 7.699450 3.776003 4.722229 5.533947 0.965936 0.000000 3.893248 4.650451 3.404420 3.270525 1.770821 0.965670 4.828053 5.546015 3.867234 3.840194 5.237593 3.807391 2.750321 3.199525 2.718901 3.284234 0.000000 3.371960 4.088319 3.087405 3.304961 2.348266 1.560981 3.916579 4.605668 3.814581 3.960396 4.341685 3.510151 3.286745 3.530606 2.907828 3.671591 0.988333 0.000000 6.314451 6.520863 5.573771 3.014070 3.110713 5.096729 7.765927 8.401223 2.542819 1.511459 7.804612 2.990624 2.699448 3.182108 4.146868 4.431050 4.241322 4.559278 0.000000 6.800259 7.021042 5.978141 3.385309 3.590594 5.494186 8.585561 9.223687 3.046532 2.068301 8.672152 3.705678 3.131418 3.752241 4.373532 4.448988 4.709620 5.168327 0.966029 0.000000 6.198398 6.537426 5.484210 3.210252 2.209848 4.361775 7.268206 7.978644 2.960733 2.022052 7.303935 3.261381 1.709654 2.247664 4.062727 4.386119 3.568336 3.970728 0.991908 1.563092 0.000000 2.767967 3.236444 2.934474 3.679337 3.808115 3.202026 2.765899 3.246211 3.989483 4.436775 3.226844 3.321876 4.613786 4.660379 3.588176 4.516462 2.715562 1.744052 5.340007 6.090427 4.964026 0.000000 3.325326 3.771256 3.693342 4.658767 4.446462 3.673573 1.784356 2.307115 4.929064 5.353116 2.306995 4.193459 5.238303 5.148629 4.519323 5.427623 3.376122 2.395190 6.180625 6.964638 5.751455 0.982286 0.000000 1.805759 2.316693 2.128253 3.529463 4.349222 3.439263 3.218329 3.479936 3.989862 4.609588 3.848806 3.434607 5.202207 5.389240 3.207698 4.111062 3.012481 2.159668 5.697204 6.367015 5.415051 0.983157 1.581890 0.000000 4.030865 3.919431 3.907298 2.994028 4.332461 5.026943 4.789456 5.103184 2.558722 3.043145 4.830491 1.530844 4.705476 4.720154 4.021001 4.916336 4.157752 3.534316 4.083984 4.940584 4.167828 2.703112 3.328759 3.022769 0.000000 4.916810 4.860383 4.779635 3.613178 4.300538 5.326011 4.952297 5.349914 3.041779 3.241261 4.810725 2.074327 4.516177 4.361328 4.719004 5.588907 4.457818 3.875295 3.962588 4.890900 4.005947 3.181251 3.674059 3.715867 0.965992 0.000000 3.458496 3.526112 3.434231 3.091513 3.966225 4.293060 3.899951 4.268784 2.962898 3.440869 4.035582 2.031268 4.506603 4.510292 3.746305 4.696805 3.506465 2.745493 4.438529 5.283616 4.317933 1.722469 2.355474 2.155626 0.990368 1.561881 0.000000 3.059319 3.702749 2.239149 2.049280 2.859565 2.344371 5.757833 6.273283 2.954043 3.200502 6.278993 3.222614 3.648906 4.334993 0.987550 1.570470 1.760600 2.112220 4.031379 4.325452 3.713985 3.188926 4.076922 3.002917 4.044761 4.620647 3.611110 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9293,2.383,-.6176;1.9813,2.9501,.1619;.9798,2.359,-.8523;-1.3897,1.5341,.1962;-1.4301,-1.767,-1.2189;.2975,-.9777,-2.6128;4.1823,-1.6951,.2727;4.896,-1.1505,.6297;-1.7343,1.2617,1.11;-2.4662,.5479,.9675;4.0938,-2.4237,.9011;-.9542,.8113,1.6064;-2.2346,-2.2446,-.9157;-1.9097,-3.0292,-.4569;-.7527,1.8397,-1.2228;-1.3339,2.297,-1.8442;-.0916,-.7421,-1.761;.6595,-.7001,-1.1199;-3.4828,-.5548,.7795;-4.2768,-.2281,.3369;-3.0682,-1.2021,.1525;1.8096,-.2815,.1225;2.666,-.7584,.1867;2.0131,.6503,-.1158;.2474,.1494,2.2859;-.0168,-.6845,2.6959;.864,-.0928,1.5497;-.5857,.9394,-1.5925; 0.8436431 0.4741600 0.4255263 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= 1.09D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 565 565 565 569 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.774511362106 -688.791520590624 -0.017009228518 -688.791586079740 -0.000065489116 -688.791598806668 -0.000012726928 -688.791605504383 -0.000006697715 -688.791605556005 -0.000000051622 -688.791605588347 -0.000000032342 -688.791605588423 -0.000000000076 -688.791605588551 -0.000000000128 -688.791605589 9 6.862929950251e+02 -2.812487488507e+03 8.382535156641e+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. PT1384.100S Tue Aug 1 12:47:18 2023 -19.17555 -19.14467 -19.14038 -19.13705 -19.13684 -19.13602 -19.12845 -19.12807 -19.12495 -1.08019 -1.03659 -1.03034 -1.02847 -1.02495 -1.01860 -1.01467 -1.00850 -1.00075 -0.57607 -0.57211 -0.55889 -0.54690 -0.54324 -0.54063 -0.53906 -0.53759 -0.53533 -0.52784 -0.44572 -0.43995 -0.42947 -0.41586 -0.41188 -0.40784 -0.39898 -0.39139 -0.38105 -0.34485 -0.34083 -0.33791 -0.33692 -0.33511 -0.32905 -0.32795 -0.32578 -0.00204 0.02663 0.03752 0.04583 0.05612 0.06698 0.07995 0.10100 0.10549 0.10755 0.11218 0.12636 0.12936 0.13248 0.13697 0.14140 0.14795 0.15262 0.15906 0.16721 0.16982 0.17540 0.18559 0.18848 0.19088 0.19752 0.19958 0.20927 0.21276 0.22168 0.22685 0.23174 0.24297 0.25089 0.25202 0.25911 0.25970 0.26691 0.27340 0.27514 0.28709 0.29151 0.29325 0.30096 0.30483 0.31534 0.32991 0.34932 0.36410 0.36746 0.38995 0.40415 0.43132 0.44845 0.46475 0.47144 0.47415 0.48073 0.49226 0.49446 0.50391 0.51133 0.51416 0.52664 0.53298 0.53785 0.54239 0.55244 0.56311 0.57662 0.58588 0.58913 0.59277 0.60312 0.61072 0.62334 0.64071 0.65663 0.66371 0.66796 0.67748 0.68497 0.69921 0.70822 0.72583 0.73058 0.74740 0.76216 0.77456 0.77809 0.79283 0.79928 0.80898 0.81467 0.82262 0.82798 0.84251 0.84778 0.85455 0.86651 0.87501 0.88252 0.88863 0.89398 0.90442 0.91588 0.91966 0.92934 0.93706 0.93769 0.94582 0.94749 0.95520 0.96455 0.97027 0.98083 0.98677 0.99339 1.00041 1.00660 1.01725 1.02262 1.02530 1.03378 1.03933 1.04798 1.05864 1.06981 1.07262 1.08637 1.09232 1.10531 1.11492 1.12139 1.12532 1.13097 1.14216 1.15134 1.15824 1.16093 1.16550 1.17566 1.18932 1.20507 1.20855 1.22395 1.23266 1.24359 1.24655 1.27980 1.28874 1.30088 1.30193 1.30937 1.32089 1.33412 1.34032 1.34422 1.35487 1.37263 1.38905 1.39793 1.41376 1.42704 1.44501 1.44545 1.46264 1.47850 1.49645 1.51203 1.52963 1.53558 1.54009 1.55127 1.55375 1.56395 1.57916 1.58529 1.59320 1.61332 1.61648 1.63765 1.65559 1.67378 1.68534 1.69648 1.71193 1.71877 1.74820 1.75798 1.78381 1.79498 1.80863 1.82146 1.86655 1.89873 1.90631 1.93087 1.98127 2.01907 2.03763 2.15486 2.16572 2.19262 2.22727 2.23483 2.24680 2.28490 2.31468 2.32674 2.34285 2.40053 2.66400 2.68681 2.68881 2.72045 2.73619 2.73946 2.75167 2.75833 2.77367 2.80435 2.83107 2.83997 2.86445 2.89680 2.91085 2.94110 2.95771 2.99145 3.05146 3.09994 3.10676 3.11909 3.12407 3.13316 3.14421 3.16069 3.18750 3.18874 3.21863 3.22318 3.22765 3.26173 3.26863 3.28744 3.30355 3.31533 3.32354 3.32963 3.34076 3.35299 3.36262 3.36694 3.37538 3.39855 3.41144 3.42363 3.43995 3.44843 3.45535 3.46390 3.47415 3.47867 3.48808 3.49956 3.51771 3.53693 3.54438 3.54860 3.55459 3.58334 3.59687 3.60180 3.61455 3.61838 3.65747 3.78206 3.78764 3.79372 3.82856 3.85102 3.87911 3.94062 3.95403 3.98113 4.00691 4.01200 4.01922 4.03251 4.03594 4.05854 4.06284 4.06981 4.11898 4.13790 4.15198 4.15788 4.16134 4.19341 4.21107 4.21728 4.22002 4.23443 4.26696 4.29322 4.32247 4.33483 4.34516 4.36862 4.39347 4.43420 4.44342 4.48673 4.55761 4.61039 4.63041 4.63930 4.64569 4.64901 4.65925 4.68867 4.72714 4.75904 4.82647 4.83551 4.85393 4.86385 4.87588 4.87785 4.88920 4.90350 4.92115 5.02887 5.04469 5.07152 5.08492 5.09369 5.10283 5.11764 5.12412 5.14676 5.14866 5.15939 5.17640 5.20308 5.21442 5.21683 5.22745 5.25546 5.26795 5.27605 5.28606 5.29626 5.31635 5.31942 5.33246 5.33693 5.34191 5.35591 5.36116 5.37051 5.38368 5.40074 5.40198 5.41726 5.42523 5.42946 5.44914 5.45567 5.46979 5.47332 5.48331 5.50821 5.54161 5.55697 5.56645 5.57556 5.57814 5.58165 5.58486 5.59358 5.59945 5.60328 5.62711 5.63431 5.65880 5.66104 5.68279 5.68654 5.70539 5.71912 5.72581 5.74247 5.74814 5.76575 5.78210 5.81105 5.84949 5.87964 5.91053 5.91450 5.94373 5.96546 6.73395 6.77497 6.92111 6.93112 6.94100 6.94659 6.97096 6.97333 6.98622 6.99097 6.99487 7.00070 7.01125 7.03506 7.04940 7.05736 7.08523 7.11268 7.18307 14.35887 14.37427 14.37598 14.38009 14.38458 14.38800 14.39479 14.39572 14.40025 14.40439 14.40626 14.40913 14.41491 14.41780 14.42669 14.42937 14.43515 14.44026 14.44851 14.45211 14.45779 14.47752 14.48473 14.49223 14.50188 14.52906 14.53739 14.63988 14.66237 14.66392 14.67252 14.67728 14.68275 14.69238 14.71268 14.85132 14.88488 15.03478 15.03640 15.03858 15.04811 15.05301 15.06162 15.06697 15.07176 49.95924 49.98366 50.00221 50.00906 50.02113 50.04737 50.05281 50.05885 50.08999 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 -0.746620 0.286932 0.439943 0.590121 0.492482 0.297450 -0.618456 0.301725 -0.869185 0.650856 0.301359 0.615697 -0.799279 0.296647 -0.744830 0.306999 -0.780973 0.495239 -0.838727 0.306179 0.528865 -0.940845 0.514515 0.459196 -0.824969 0.299763 0.523725 0.456192 1.00000 0.6005 -1.0785 -0.0326 1.2348 -27.2187 -41.6344 -49.5949 -13.8122 14.7922 -9.3367 12.2639 -2.1517 -10.1122 -13.8122 14.7922 -9.3367 57.6975 -12.3876 -27.1759 10.2502 -11.2155 44.2791 8.9905 -11.9712 14.6854 6.4614 -1036.6575 -651.6186 -489.1128 -213.3165 276.5162 -38.5360 -39.6977 4.7044 -46.7971 -407.3986 -421.3379 -218.6055 -87.7482 85.4012 -68.0035 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-002 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF154 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7916056 RMSD=4.312e-09 Dipole=-0.1256335,-0.1456231,-0.4461175 Quadrupole=2.7714582,-11.3751563,8.6036981,-5.7088492,13.4355351,-5.200111 PG=C01 [X(H19O9)] 0 -2.4885278812 0.0301142636 1.8949035629 0 -2.64256545 0.9409447696 2.175206608 0 -1.5735541045 -0.1718493122 2.1764157092 0 0.9703949483 0.6563377404 1.690097226 0 1.7532761463 -1.6741248682 -0.9285697027 0 -0.1757929032 -2.822774964 -0.2146240753 0 -3.6331949065 -0.4018242353 -2.6879763618 0 -4.4416615621 0.0788471538 -2.4668900234 0 1.411916275 1.4579429673 1.2537880519 0 2.2890518399 1.1322880045 0.8177110752 0 -3.3410712453 -0.0159469694 -3.5241955564 0 0.7887919083 1.7738817965 0.4989064194 0 2.66294648 -1.5020118387 -1.2603739469 0 2.5608700869 -1.3074362454 -2.2002198972 0 0.214771686 -0.6265296559 2.2342194012 0 0.6379351978 -1.0657352787 2.983260933 0 0.181785466 -1.927882166 -0.152791043 0 -0.5271344667 -1.3267599478 -0.4887783146 0 3.534874679 0.6563807925 0.1064113567 0 4.2041268917 0.3554563631 0.7347089092 0 3.2634522753 -0.1470930754 -0.4080217984 0 -1.6876316844 -0.0520265298 -0.7533905129 0 -2.3975796555 -0.1588143437 -1.4238051397 0 -2.1233378522 -0.0087080046 0.1268834504 0 -0.1825023079 2.1886492742 -0.6092620775 0 0.2957496482 2.3400987377 -1.4347794847 0 -0.7536189637 1.3951506121 -0.7674188053 0 0.256620272 -1.2521090788 1.4712292241