Gaussian 16 GINC-DEPAZ03 LAMSABHI Optimization basicity/ CONF70 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:.1589,1.2901,-4.0931;.2572,2.2366,-4.2409;-.525,1.0259,-4.7173;1.4692,1.3779,-.0223;-1.6566,-1.476,1.9785;.5504,-1.8161,-.1578;-.0045,-1.1536,2.6832;.5806,-1.4606,1.9571;.6156,1.9382,.0423;.2199,1.7775,.9755;.3549,-1.5195,3.4977;-.0653,1.5653,-.6793;-2.4336,-1.5331,1.3897;-2.8136,-.6487,1.418;2.6974,.4684,-.0947;2.3075,-.4238,.0546;1.3566,-1.8189,.4082;1.7446,-2.6958,.3186;-.3588,1.5009,2.3514;-.2022,.5459,2.5385;.1712,1.9765,3.0008;-1.0103,-1.5618,-.888;-1.6072,-1.5916,-.0984;-1.33,-2.241,-1.4913;-.9713,1.0507,-1.6374;-.5607,1.127,-2.5306;-1.0324,.0872,-1.4484;2.9967,.4606,-1.0104; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228837/Gau-13443.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228837/" 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/ CONF70 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 4 4 5 5 6 6 7 7 7 8 9 9 10 12 13 13 15 15 16 17 19 19 22 22 22 25 25 2 3 26 9 15 7 13 17 22 8 11 20 17 10 12 19 25 14 23 16 28 17 18 20 21 23 24 27 26 27 0.963 0.9628 1.728 1.0232 1.53 1.8248 0.9765 0.9851 1.7418 0.9818 0.9625 1.717 1.7691 1.0262 1.0599 1.518 1.4155 0.963 1.7032 0.9851 0.9633 1.7249 0.9631 0.9857 0.9637 0.9902 0.963 1.7418 0.9859 0.9838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 7 5 5 5 8 8 11 4 4 10 5 5 14 4 4 16 6 6 6 8 8 16 10 10 20 6 6 6 23 23 24 12 12 26 1 1 1 5 7 7 7 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 26 26 13 8 11 20 11 20 20 10 12 12 14 23 23 16 28 28 8 16 18 16 18 18 20 21 21 23 24 27 24 27 27 26 27 27 104.0455 105.9086 105.3386 164.4726 101.4605 126.7044 92.1843 106.5245 108.4062 119.3791 107.0584 107.4776 108.4408 104.0362 98.2087 104.4009 102.3262 107.4086 105.0516 98.2537 109.3322 106.185 104.922 116.2728 119.6858 106.739 108.1357 105.2392 101.6234 117.2011 106.5239 106.1539 106.1022 117.5128 108.5707 105.4075 106.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 9 17 7 9 9 15 7 13 1 22 9 17 7 9 9 15 7 13 1 22 4 6 8 10 12 16 20 23 26 27 4 6 8 10 12 16 20 23 26 27 15 22 17 19 25 17 19 22 25 25 15 22 17 19 25 17 19 22 25 25 1 4 9 6 5 1 1 8 15 4 1 4 9 6 5 1 1 8 15 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.2571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.8602 170.6013 178.5216 179.4355 176.6982 174.0967 171.8069 180.1043 172.1243 183.4132 190.9785 189.8749 179.7782 180.454 190.7557 176.8281 183.3969 179.0016 184.0636 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2 2 3 3 5 5 5 11 11 11 20 20 20 5 5 8 8 11 11 10 10 12 12 13 13 13 7 7 4 4 12 12 4 4 10 10 5 5 5 14 14 14 4 4 4 28 28 28 8 8 8 16 16 16 18 18 18 6 6 23 23 24 24 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 5 5 5 5 5 9 9 9 9 9 9 9 9 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 25 25 25 25 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 7 7 7 13 13 19 19 19 19 25 25 25 25 22 22 22 22 22 22 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 12 27 12 27 6 16 18 6 16 18 6 16 18 10 21 10 21 10 21 16 28 16 28 8 11 20 14 23 20 21 20 21 26 27 26 27 6 24 27 6 24 27 6 8 18 6 8 18 23 24 27 23 24 27 23 24 27 12 26 12 26 12 26 -63.8644 -176.8651 -173.6416 73.3576 12.9832 124.1199 -98.3089 147.7211 -101.1422 36.429 -80.4344 30.7023 168.2736 -91.5041 153.2467 10.6327 -104.6165 133.428 18.1788 59.1428 169.0967 -56.1609 53.7929 -46.2269 -167.0988 63.0505 -78.8946 28.2676 -37.6293 75.0079 77.5921 -169.7707 -59.6773 53.4358 -174.8704 -61.7573 11.6934 134.4866 -97.493 117.591 -119.6158 8.4046 46.0179 -56.7156 169.931 -64.5278 -167.2613 59.3853 -14.3652 -129.0533 94.7563 -120.3784 124.9335 -11.2569 104.8833 -9.8047 -145.9952 -27.7045 86.0951 78.656 -167.5444 -161.8353 -48.0357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 611.4302777755 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.69D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 31 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00125 0.00197 0.00232 0.00270 0.00378 0.00432 0.00563 0.00657 0.00846 0.00879 0.01198 0.01237 0.01283 0.01557 0.01750 0.01887 0.02066 0.02241 0.02665 0.02742 0.03212 0.03432 0.03630 0.03674 0.03779 0.04051 0.04205 0.04521 0.04655 0.04948 0.05063 0.05274 0.05414 0.05657 0.05866 0.06085 0.06153 0.06536 0.06658 0.06769 0.06924 0.07204 0.07396 0.07486 0.07815 0.08031 0.08571 0.08940 0.09111 0.09356 0.09932 0.10043 0.10871 0.10948 0.11636 0.13263 0.14845 0.17980 0.35207 0.38676 0.41604 0.46054 0.47007 0.48010 0.48240 0.49101 0.49936 0.50243 0.51098 0.54704 0.54786 0.54795 0.54827 0.54860 0.54906 0.55012 0.55748 -5.01874814e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 1.82569 1.82565 3.35689 1.92644 2.95435 3.41927 1.85303 1.86264 3.34347 1.85902 1.82363 3.31233 3.37734 1.92953 1.97222 2.93867 2.79110 1.82457 3.30982 1.86409 1.82527 3.29719 1.82440 1.86269 1.82537 1.86767 1.82446 3.33772 1.85903 1.86034 1.82677 1.93676 1.92574 2.92247 1.79886 2.17769 1.53462 1.86426 1.93564 2.11811 1.87556 1.86660 1.89500 1.83191 1.71429 1.90351 1.78283 1.92589 1.84364 1.72361 1.93649 1.85661 1.80629 2.04005 2.07075 1.86017 1.92526 1.84519 1.78203 2.06294 1.82635 1.85772 1.86531 2.04382 1.90497 1.84297 1.84977 3.14344 2.99980 2.96340 3.11751 3.12248 3.12305 3.00080 2.96663 3.11105 3.02840 3.21373 3.32697 3.33130 3.14719 3.16368 3.32821 3.07074 3.21279 3.13776 3.21176 -1.04166 -3.01045 -3.06397 1.25042 0.16375 2.12949 -1.79000 2.49275 -1.82470 0.53900 -1.39585 0.56988 2.93358 -1.65229 2.57149 0.13441 -1.92499 2.36100 0.30160 1.05823 3.00330 -0.95197 0.99310 -0.46129 -2.58206 1.47577 -1.79552 0.16527 -0.60320 1.39131 1.40202 -2.88665 -1.00904 0.96761 -3.01932 -1.04267 0.24530 2.41253 -1.62324 2.12223 -1.99372 0.25370 0.77866 -1.02376 2.96631 -1.21737 -3.01978 0.97028 -0.23343 -2.25875 1.67978 -2.06258 2.19528 -0.14937 1.86862 -0.15670 -2.50136 -0.53830 1.46640 1.32295 -2.95554 -2.86790 -0.86321 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 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0.00001 0.00014 -0.00005 -0.00005 -0.00001 -0.00003 0.00000 -0.00002 -0.00005 0.00012 -0.00000 -0.00006 -0.00001 0.00008 0.00001 -0.00001 -0.00004 -0.00010 0.00001 0.00006 -0.00000 -0.00010 0.00001 0.00000 -0.00005 -0.00005 0.00005 -0.00002 -0.00015 -0.00007 0.00006 0.00016 -0.00004 -0.00006 -0.00005 -0.00001 -0.00018 -0.00021 -0.00016 -0.00020 -0.00004 -0.00001 -0.00003 0.00002 0.00005 0.00003 -0.00022 -0.00020 -0.00021 0.00026 0.00029 0.00022 0.00025 0.00006 0.00010 -0.00004 0.00002 -0.00011 -0.00005 -0.00008 -0.00002 -0.00008 0.00000 0.00003 -0.00021 -0.00024 -0.00016 -0.00019 0.00000 0.00002 0.00001 0.00003 0.00005 -0.00003 -0.00007 0.00005 -0.00003 -0.00007 0.00015 0.00018 0.00014 0.00018 0.00021 0.00017 0.00003 0.00005 -0.00001 -0.00010 -0.00008 -0.00014 -0.00004 -0.00002 -0.00008 0.00002 0.00009 0.00002 0.00010 -0.00002 0.00006 1.82569 1.82565 3.35680 1.92643 2.95441 3.41928 1.85304 1.86263 3.34352 1.85902 1.82363 3.31236 3.37732 1.92954 1.97218 2.93862 2.79120 1.82457 3.30991 1.86409 1.82527 3.29709 1.82440 1.86269 1.82538 1.86766 1.82446 3.33760 1.85904 1.86035 1.82678 1.93667 1.92577 2.92246 1.79877 2.17777 1.53480 1.86424 1.93560 2.11800 1.87552 1.86660 1.89510 1.83191 1.71429 1.90354 1.78300 1.92583 1.84365 1.72356 1.93649 1.85662 1.80642 2.04000 2.07070 1.86016 1.92523 1.84519 1.78201 2.06289 1.82647 1.85772 1.86525 2.04381 1.90504 1.84298 1.84976 3.14340 2.99971 2.96342 3.11757 3.12248 3.12295 3.00080 2.96664 3.11100 3.02835 3.21378 3.32695 3.33115 3.14712 3.16374 3.32837 3.07070 3.21273 3.13771 3.21175 -1.04184 -3.01067 -3.06413 1.25022 0.16371 2.12948 -1.79003 2.49277 -1.82465 0.53903 -1.39608 0.56968 2.93337 -1.65204 2.57179 0.13463 -1.92474 2.36106 0.30170 1.05819 3.00332 -0.95208 0.99304 -0.46137 -2.58208 1.47569 -1.79552 0.16530 -0.60341 1.39107 1.40186 -2.88684 -1.00904 0.96763 -3.01930 -1.04264 0.24534 2.41250 -1.62331 2.12228 -1.99375 0.25363 0.77881 -1.02358 2.96645 -1.21719 -3.01958 0.97045 -0.23340 -2.25870 1.67976 -2.06268 2.19521 -0.14951 1.86858 -0.15672 -2.50144 -0.53828 1.46649 1.32297 -2.95545 -2.86792 -0.86316 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000850 0.000136 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.056561e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 4 4 5 5 6 6 7 7 7 8 9 9 10 12 13 13 15 15 16 17 19 19 22 22 22 25 25 2 3 26 9 15 7 13 17 22 8 11 20 17 10 12 19 25 14 23 16 28 17 18 20 21 23 24 27 26 27 0.9661 0.9661 1.7764 1.0194 1.5634 1.8094 0.9806 0.9857 1.7693 0.9838 0.965 1.7528 1.7872 1.0211 1.0437 1.5551 1.477 0.9655 1.7515 0.9864 0.9659 1.7448 0.9654 0.9857 0.9659 0.9883 0.9655 1.7662 0.9838 0.9844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 7 5 5 5 8 8 11 4 4 10 5 5 14 4 4 16 6 6 6 8 8 16 10 10 20 6 6 6 23 23 24 12 12 26 1 1 1 5 7 7 7 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 26 26 13 8 11 20 11 20 20 10 12 12 14 23 23 16 28 28 8 16 18 16 18 18 20 21 21 23 24 27 24 27 27 26 27 27 104.6661 110.9683 110.337 167.4451 103.0669 124.7725 87.9275 106.8141 110.9039 121.3585 107.4618 106.9481 108.5756 104.9608 98.2218 109.0629 102.1487 110.3454 105.6329 98.7556 110.9525 106.3761 103.4926 116.8864 118.645 106.5798 110.3094 105.7214 102.1027 118.1976 104.6423 106.4397 106.8741 117.1025 109.1466 105.5945 105.9839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 9 17 7 9 9 15 7 13 1 22 9 17 7 9 9 15 7 13 1 4 6 8 10 12 16 20 23 26 27 4 6 8 10 12 16 20 23 26 15 22 17 19 25 17 19 22 25 25 15 22 17 19 25 17 19 22 25 1 4 9 6 5 1 1 8 15 4 1 4 9 6 5 1 1 8 15 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.876 169.7905 178.6203 178.9051 178.9375 171.933 169.9757 178.2502 173.5143 184.1333 190.6212 190.8692 180.3207 181.2656 190.6926 175.9402 184.0791 179.7805 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 2 3 3 5 5 5 11 11 11 20 20 20 5 5 8 8 11 11 10 10 12 12 13 13 13 7 7 4 4 12 12 4 4 10 10 5 5 5 14 14 14 4 4 4 28 28 28 8 8 8 16 16 16 18 18 18 6 6 23 23 24 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 5 5 5 5 5 9 9 9 9 9 9 9 9 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 25 25 25 25 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 7 7 7 13 13 19 19 19 19 25 25 25 25 22 22 22 22 22 22 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 25 25 25 25 25 12 27 12 27 6 16 18 6 16 18 6 16 18 10 21 10 21 10 21 16 28 16 28 8 11 20 14 23 20 21 20 21 26 27 26 27 6 24 27 6 24 27 6 8 18 6 8 18 23 24 27 23 24 27 23 24 27 12 26 12 26 12 -59.6826 -172.4863 -175.5527 71.6437 9.3823 122.0107 -102.5594 142.8241 -104.5475 30.8824 -79.9766 32.6518 168.0817 -94.6694 147.3357 7.7011 -110.2938 135.2754 17.2805 60.6321 172.0762 -54.5438 56.9003 -26.43 -147.941 84.5552 -102.876 9.4693 -34.5611 79.7162 80.3296 -165.3931 -57.8136 55.4398 -172.9941 -59.7407 14.0545 138.2279 -93.0047 121.5949 -114.2316 14.5357 44.6137 -58.657 169.9569 -69.7501 -173.0208 55.5931 -13.3744 -129.4168 96.244 -118.1771 125.7806 -8.5586 107.0642 -8.9782 -143.3173 -30.8422 84.0183 75.7994 -169.3401 -164.3188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0252923371 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:.1589,1.2901,-4.0931;.2572,2.2366,-4.2409;-.525,1.026,-4.7173;1.4692,1.3779,-.0223;-1.6566,-1.476,1.9785;.5504,-1.8161,-.1578;-.0045,-1.1536,2.6832;.5806,-1.4606,1.9571;.6156,1.9382,.0423;.2199,1.7775,.9755;.3549,-1.5195,3.4977;-.0653,1.5653,-.6793;-2.4336,-1.5331,1.3897;-2.8136,-.6487,1.418;2.6974,.4684,-.0947;2.3075,-.4238,.0546;1.3566,-1.8189,.4082;1.7446,-2.6958,.3186;-.3588,1.5009,2.3514;-.2022,.5459,2.5385;.1712,1.9765,3.0008;-1.0103,-1.5618,-.888;-1.6072,-1.5916,-.0984;-1.33,-2.241,-1.4913;-.9713,1.0507,-1.6374;-.5607,1.127,-2.5306;-1.0324,.0872,-1.4484;2.9967,.4606,-1.0104; 0.000000 0.962998 0.000000 0.962794 1.518015 0.000000 4.277429 4.472514 5.113070 0.000000 6.914639 7.491858 7.236985 4.681788 0.000000 5.028769 5.760417 5.479257 3.326335 3.090467 0.000000 7.205364 7.714018 7.732304 3.987527 1.824821 2.969629 0.000000 6.659528 7.224231 7.207786 3.572786 2.237357 2.144835 0.981766 0.000000 4.210763 4.308586 4.978631 1.023158 4.535242 3.760230 4.113148 3.901188 0.000000 5.092335 5.236721 5.790240 1.648039 3.887461 3.782531 3.399670 3.402723 1.026233 0.000000 8.096457 8.602569 8.645160 4.693295 2.521096 3.672757 0.962501 1.558143 4.895207 4.153262 0.000000 3.432210 3.638657 4.099669 1.679766 4.341210 3.476410 4.324686 4.064972 1.059894 1.692530 5.209609 0.000000 6.689773 7.290789 6.891081 5.069511 0.976526 3.373365 2.778033 3.067950 4.812774 4.262909 3.495601 4.414758 0.000000 6.554960 7.055420 6.759016 4.952230 1.528798 3.894018 3.121956 3.531336 4.510417 3.909505 3.888789 4.105367 0.963039 0.000000 4.806932 5.125650 5.662374 1.529995 5.199700 3.135701 4.201014 3.523078 2.552096 2.999511 4.727018 3.029461 5.704120 5.823060 0.000000 4.975694 5.452806 5.735421 1.988690 4.530197 2.251821 3.575992 2.770668 2.905503 3.170446 4.107072 3.182056 5.048835 5.304262 0.985129 0.000000 5.600238 6.266626 6.156632 3.227642 3.415122 0.985054 2.733318 1.769082 3.846924 3.814137 3.261576 3.828529 3.925638 4.447472 2.698618 1.724929 0.000000 6.153448 6.879679 6.660463 4.097210 3.976379 1.557787 3.321063 2.359124 4.777539 4.771386 3.663571 4.735891 4.467245 5.116319 3.330307 2.355483 0.963068 0.000000 6.468693 6.661794 7.086537 2.998509 3.268832 4.257404 2.698475 3.131781 2.544069 1.518045 3.308464 3.045555 3.799313 3.393834 4.048422 4.011070 4.211807 5.115513 0.000000 6.683005 7.002173 7.278787 3.169157 2.552827 3.662745 1.717006 2.230807 2.972898 2.034203 2.344360 3.378217 3.258991 3.082543 3.917586 3.661755 3.543999 4.384772 0.985695 0.000000 7.127060 7.246932 7.807476 3.344008 4.037978 4.950219 3.151008 3.615265 2.991912 2.035667 3.535855 3.710555 4.658038 4.278485 4.270659 4.359533 4.746735 5.612484 0.963709 1.549097 0.000000 4.446748 5.222758 4.647108 3.942068 2.939731 1.741773 3.732548 3.261247 3.969809 4.017079 4.593445 3.273520 2.685992 3.066530 4.300999 3.631970 2.710829 3.214191 4.505381 4.103218 5.388719 0.000000 5.232661 5.940668 5.418150 4.276477 2.080771 2.170085 3.240064 3.004769 4.173728 3.980217 4.097193 3.561061 1.703247 2.155085 4.772136 4.087973 3.015354 3.553490 4.138086 3.673732 5.049651 0.990208 0.000000 4.631969 5.488980 4.661338 4.805226 3.568111 2.344061 4.512847 4.018779 4.858279 4.963365 5.314986 4.092304 3.165313 3.633283 5.050878 4.350041 3.317243 3.596571 5.450780 5.027686 6.341860 0.963006 1.561568 0.000000 2.713860 3.113496 3.112110 2.944833 4.464202 3.567055 4.945884 4.651419 2.475359 2.962161 5.893578 1.415513 4.240065 3.951959 4.022276 3.973377 4.223594 5.023790 4.060605 4.276078 4.865744 2.718233 3.123269 3.314442 0.000000 1.728016 2.196739 2.189338 3.236528 5.320563 3.940379 5.717867 5.304455 2.943033 3.650302 6.646953 1.965877 5.094354 4.880571 4.120994 4.161088 4.581596 5.295827 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4.111090 2.932615 3.240057 5.421523 1.983024 3.618312 3.609430 4.014456 3.695753 3.569367 4.307860 4.147592 4.158571 5.040691 1.766246 2.260493 2.367594 0.984449 1.571714 0.000000 4.284818 4.561402 5.163275 2.104071 5.889299 3.547830 5.037841 4.302940 3.064403 3.719846 5.619440 3.339129 6.349794 6.577211 0.965890 1.555472 3.190995 3.666434 4.951688 4.851765 5.284650 4.642517 5.251630 5.293817 4.146489 4.001984 4.168750 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= 1.85D-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 -5.35690423e-01 1.52980258e-01 1.65375095e+00 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 0.001398416 -0.001298680 0.001459985 0.001395793 0.003612092 -0.000355612 -0.002253108 -0.001934419 -0.002788869 -0.001924197 0.001365113 0.000107209 0.002874898 0.000157899 0.001990297 -0.001467041 0.000032843 -0.000962193 -0.002005714 0.000328934 -0.000182074 0.001602836 -0.000729634 -0.001797790 -0.000011177 0.000617193 0.000747813 0.000843415 0.000374448 -0.002359751 0.000694590 -0.000842355 0.002500718 0.001775573 0.001336470 0.001711246 -0.001321561 -0.001654653 -0.000479741 -0.002469537 0.002466798 0.000112562 0.001959799 0.000303540 0.001167146 -0.001021112 -0.001644182 0.000567592 0.000467746 0.001054394 0.001141847 0.001427815 -0.002111553 -0.000043190 -0.001864397 0.000951741 0.000554747 -0.000174757 -0.002044871 0.000491793 0.000775591 0.001785449 0.001953910 0.000817235 0.000976931 -0.000137633 -0.000389922 -0.000480054 0.000263082 -0.000584238 -0.001642088 -0.002009400 -0.002187803 0.000295008 -0.001136708 -0.000188184 0.000096068 -0.000400621 -0.000018407 -0.001649779 0.000485697 0.001847448 0.000277346 -0.002602061 0.003612092 0.001432974 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.768758491120 -688.768758817529 -0.000000326409 -688.768758819596 -0.000000002067 -688.768758820724 -0.000000001128 -688.768758820840 -0.000000000116 -688.768758821 5 6.863563213549e+02 -2.826769791751e+03 8.454918864040e+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) PT25808.700S Tue Aug 1 12:50:59 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 -0.641195 0.326883 0.328257 0.491764 0.378354 0.380547 -0.743543 0.392239 -0.725277 0.515753 0.354343 0.510556 -0.666313 0.302421 -0.698568 0.405890 -0.694210 0.351426 -0.760571 0.450839 0.334173 -0.753861 0.440833 0.342241 -0.792872 0.442970 0.408759 0.318160 1.00000 -19.17081 -19.14110 -19.13757 -19.13731 -19.13664 -19.13643 -19.13563 -19.12880 -19.12712 -1.07588 -1.03692 -1.03152 -1.02948 -1.02582 -1.01753 -1.01656 -1.01084 -1.00514 -0.57147 -0.56888 -0.55788 -0.54772 -0.54504 -0.54301 -0.54182 -0.53861 -0.53741 -0.53129 -0.44598 -0.43746 -0.43174 -0.41702 -0.41216 -0.40144 -0.40075 -0.39135 -0.37998 -0.34324 -0.33929 -0.33674 -0.33624 -0.33416 -0.33197 -0.32911 -0.32819 -0.00067 0.02672 0.04165 0.04516 0.05932 0.07172 0.08566 0.09257 0.10451 0.10487 0.12058 0.12693 0.13161 0.13391 0.13672 0.14561 0.14942 0.15365 0.16152 0.16429 0.17272 0.17743 0.18695 0.19438 0.20009 0.21235 0.21779 0.22325 0.22453 0.23145 0.23279 0.23901 0.24062 0.25598 0.26345 0.26495 0.26954 0.27459 0.27604 0.27887 0.28496 0.29342 0.29971 0.30626 0.31257 0.32272 0.33924 0.34804 0.35758 0.38434 0.41480 0.42902 0.43915 0.45891 0.47010 0.49247 0.50207 0.50894 0.52030 0.53197 0.53618 0.54604 0.55821 0.57050 0.58315 0.58771 0.59368 0.60656 0.62658 0.62892 0.63855 0.65808 0.66524 0.67784 0.91691 0.93479 0.94478 0.95073 0.95830 0.96593 0.98701 0.99059 1.00238 1.00956 1.01303 1.01736 1.02969 1.04069 1.04748 1.05835 1.06262 1.06947 1.07544 1.07740 1.09110 1.09986 1.10477 1.10980 1.14000 1.15052 1.16466 1.18077 1.20550 1.23067 1.25549 1.27019 1.27869 1.28253 1.28385 1.29264 1.30566 1.32345 1.32901 1.34066 1.35495 1.36964 1.38299 1.38510 1.39735 1.41698 1.42215 1.43810 1.44431 1.47284 1.49642 1.51807 1.54963 1.56992 1.58125 1.58781 1.59896 1.61168 1.61522 1.62874 1.64325 1.66300 1.66382 1.69367 1.71221 1.72718 1.73997 1.75787 1.77600 1.80988 1.83723 1.85207 1.90299 1.97075 2.01440 2.01542 2.02180 2.03738 2.04511 2.05506 2.08699 2.18925 2.21890 2.23039 2.25545 2.28835 2.31144 2.33895 2.34170 2.36235 2.39272 2.42260 2.43342 2.55299 2.56019 2.56544 2.58314 2.60115 2.60733 2.61928 2.63241 2.69277 2.69636 2.70858 2.71996 2.76200 2.78040 2.79045 2.80804 2.82138 2.85765 2.87325 3.07036 3.08527 3.09015 3.09916 3.10573 3.11203 3.12045 3.12608 3.13160 3.14491 3.15680 3.16074 3.16409 3.17559 3.19737 3.21226 3.27939 3.28112 3.28672 3.29431 3.30224 3.31046 3.31167 3.31915 3.32790 3.34969 3.51629 3.66519 3.67425 3.68827 3.69353 3.71322 3.71819 3.73793 3.75491 3.85120 3.87835 3.88970 3.89692 3.90936 3.91592 3.92231 3.93066 3.94317 3.95347 4.96105 4.96682 4.98190 4.98904 5.01165 5.01621 5.04240 5.06811 5.14061 5.36302 5.37200 5.37960 5.38479 5.42801 5.45322 5.46266 5.48336 5.59394 5.62654 5.63984 5.65719 5.66281 5.66499 5.68898 5.72617 5.73388 5.78069 49.84018 49.85421 49.88643 49.89474 49.90983 49.92068 49.92764 49.93311 49.95814 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 -0.649526 0.327765 0.330017 0.491447 0.387789 0.378658 -0.737502 0.387194 -0.686848 0.516237 0.354096 0.501328 -0.688461 0.307239 -0.705318 0.404649 -0.692217 0.351835 -0.752653 0.434643 0.337695 -0.745318 0.432427 0.343179 -0.787881 0.431817 0.405789 0.321919 1.00000 -6.98379865e-01 -1.03585848e-02 1.65439976e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7751 -0.0263 4.2051 4.5645 -10.7766 -49.7251 -45.3022 -14.3090 2.9598 6.3093 24.4914 -14.4572 -10.0342 -14.3090 2.9598 6.3093 -121.5488 18.4786 51.3934 -24.0136 -16.9055 -11.9232 23.0151 0.3871 -1.1124 8.2341 -528.8839 -800.7518 -469.2132 -256.8811 185.7853 -120.9615 87.1646 7.5790 12.7608 -335.9317 -334.6225 -191.4113 1.9716 -61.0748 5.9268 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7687588 6.69E-9 5.653E-6 -16.1199651,-4.19159,20.3115551,-2.9264492,3.8928678,-4.7627083 C01 [X(H19O9)] 1.1345745 -0.9970767 -0.9713182 0.000003371 -0.000000948 0.000003907 0.000008597 -0.000000780 -0.000000366 0.000007327 -0.000005400 -0.000001907 -0.000004179 0.000010698 0.000007152 0.000003059 0.000006676 0.000003080 0.000009459 -0.000004197 0.000007722 -0.000004729 -0.000003200 -0.000005240 -0.000008239 -0.000001944 0.000004828 -0.000004250 -0.000008305 -0.000013763 0.000000700 -0.000000287 -0.000000280 -0.000003757 0.000005034 0.000001946 0.000005102 0.000010113 0.000011446 -0.000008803 -0.000012055 -0.000004399 -0.000003600 0.000003117 -0.000005124 -0.000001850 -0.000000567 0.000007664 0.000004563 -0.000009320 0.000002933 -0.000005226 0.000010638 -0.000001902 0.000003552 0.000001649 0.000005069 -0.000008318 -0.000002998 -0.000002616 -0.000004249 0.000004106 0.000002488 -0.000004413 0.000003432 -0.000000731 0.000007788 0.000004052 -0.000000494 0.000001756 0.000003900 -0.000009240 0.000002666 -0.000001945 -0.000000461 0.000004519 0.000001422 0.000000345 0.000003499 -0.000004909 -0.000010657 -0.000004830 -0.000010598 -0.000004370 0.000000484 0.000002617 0.000002970 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:.2132,1.2462,-4.1228;.4196,2.165,-4.3388;-.3863,.9589,-4.8238;1.4447,1.4297,-.0058;-1.6064,-1.415,2.0304;.5235,-1.8341,-.2048;.0683,-1.1881,2.6768;.6367,-1.4917,1.9334;.5896,1.9785,.0766;.1977,1.7981,1.002;.4102,-1.6042,3.4776;-.0748,1.6163,-.6422;-2.4185,-1.5129,1.4897;-2.8772,-.6674,1.5735;2.6957,.4975,-.107;2.2962,-.3982,-.0015;1.3514,-1.8271,.33;1.762,-2.6922,.2074;-.406,1.487,2.401;-.2017,.5417,2.5916;.05,1.9961,3.0836;-1.0863,-1.5727,-.8909;-1.6609,-1.5988,-.0871;-1.4364,-2.2362,-1.4986;-1.0011,1.0637,-1.6512;-.5859,1.1292,-2.5406;-1.0659,.1018,-1.4523;3.0576,.5173,-1.0023; Gaussian 16 GINC-DEPAZ03 LAMSABHI Optimization basicity/ CONF70 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:.2132,1.2462,-4.1228;.4196,2.165,-4.3388;-.3863,.9589,-4.8238;1.4447,1.4297,-.0058;-1.6064,-1.415,2.0304;.5235,-1.8341,-.2048;.0683,-1.1881,2.6768;.6367,-1.4917,1.9334;.5896,1.9785,.0766;.1977,1.7981,1.002;.4102,-1.6042,3.4776;-.0748,1.6163,-.6422;-2.4185,-1.5129,1.4897;-2.8772,-.6674,1.5735;2.6957,.4975,-.107;2.2962,-.3982,-.0015;1.3514,-1.8271,.33;1.762,-2.6922,.2074;-.406,1.487,2.401;-.2017,.5417,2.5916;.05,1.9961,3.0836;-1.0863,-1.5727,-.8909;-1.6609,-1.5988,-.0871;-1.4364,-2.2362,-1.4986;-1.0011,1.0637,-1.6512;-.5859,1.1292,-2.5406;-1.0659,.1018,-1.4523;3.0576,.5173,-1.0023; Optimization basicity/ CONF70 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/CONF70/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 4 4 5 5 6 6 7 7 7 8 9 9 10 12 13 13 15 15 16 17 19 19 22 22 22 25 25 2 3 26 9 15 7 13 17 22 8 11 20 17 10 12 19 25 14 23 16 28 17 18 20 21 23 24 27 26 27 0.9661 0.9661 1.7764 1.0194 1.5634 1.8094 0.9806 0.9857 1.7693 0.9838 0.965 1.7528 1.7872 1.0211 1.0437 1.5551 1.477 0.9655 1.7515 0.9864 0.9659 1.7448 0.9654 0.9857 0.9659 0.9883 0.9655 1.7662 0.9838 0.9844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 7 5 5 5 8 8 11 4 4 10 5 5 14 4 4 16 6 6 6 8 8 16 10 10 20 6 6 6 23 23 24 12 12 26 1 1 1 5 7 7 7 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 26 26 13 8 11 20 11 20 20 10 12 12 14 23 23 16 28 28 8 16 18 16 18 18 20 21 21 23 24 27 24 27 27 26 27 27 104.6661 110.9683 110.337 167.4451 103.0669 124.7725 87.9275 106.8141 110.9039 121.3585 107.4618 106.9481 108.5756 104.9608 98.2218 109.0629 102.1487 110.3454 105.6329 98.7556 110.9525 106.3761 103.4926 116.8864 118.645 106.5798 110.3094 105.7214 102.1027 118.1976 104.6423 106.4397 106.8741 117.1025 109.1466 105.5945 105.9839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 9 17 7 9 9 15 7 13 1 22 9 17 7 9 9 15 7 13 1 22 4 6 8 10 12 16 20 23 26 27 4 6 8 10 12 16 20 23 26 27 15 22 17 19 25 17 19 22 25 25 15 22 17 19 25 17 19 22 25 25 1 4 9 6 5 1 1 8 15 4 1 4 9 6 5 1 1 8 15 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.106 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.876 169.7905 178.6203 178.9051 178.9375 171.933 169.9757 178.2502 173.5143 184.1333 190.6212 190.8692 180.3207 181.2656 190.6926 175.9402 184.0791 179.7805 184.0206 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2 2 3 3 5 5 5 11 11 11 20 20 20 5 5 8 8 11 11 10 10 12 12 13 13 13 7 7 4 4 12 12 4 4 10 10 5 5 5 14 14 14 4 4 4 28 28 28 8 8 8 16 16 16 18 18 18 6 6 23 23 24 24 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 5 5 5 5 5 9 9 9 9 9 9 9 9 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 25 25 25 25 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 7 7 7 13 13 19 19 19 19 25 25 25 25 22 22 22 22 22 22 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 12 27 12 27 6 16 18 6 16 18 6 16 18 10 21 10 21 10 21 16 28 16 28 8 11 20 14 23 20 21 20 21 26 27 26 27 6 24 27 6 24 27 6 8 18 6 8 18 23 24 27 23 24 27 23 24 27 12 26 12 26 12 26 -59.6826 -172.4863 -175.5527 71.6437 9.3823 122.0107 -102.5594 142.8241 -104.5475 30.8824 -79.9766 32.6518 168.0817 -94.6694 147.3357 7.7011 -110.2938 135.2754 17.2805 60.6321 172.0762 -54.5438 56.9003 -26.43 -147.941 84.5552 -102.876 9.4693 -34.5611 79.7162 80.3296 -165.3931 -57.8136 55.4398 -172.9941 -59.7407 14.0545 138.2279 -93.0047 121.5949 -114.2316 14.5357 44.6137 -58.657 169.9569 -69.7501 -173.0208 55.5931 -13.3744 -129.4168 96.244 -118.1771 125.7806 -8.5586 107.0642 -8.9782 -143.3173 -30.8422 84.0183 75.7994 -169.3401 -164.3188 -49.4583 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00043 0.00059 0.00094 0.00114 0.00121 0.00128 0.00181 0.00221 0.00273 0.00285 0.00368 0.00464 0.00506 0.00515 0.00546 0.00636 0.00683 0.00727 0.00742 0.00842 0.00870 0.00952 0.01036 0.01052 0.01128 0.01133 0.01241 0.01252 0.01290 0.01318 0.01426 0.01478 0.01561 0.01600 0.01616 0.01687 0.01697 0.01818 0.01905 0.01988 0.02114 0.02207 0.02220 0.02876 0.02956 0.03184 0.03253 0.03725 0.03797 0.03995 0.04716 0.05151 0.05595 0.05991 0.06199 0.06491 0.06783 0.08319 0.30208 0.33400 0.34872 0.41068 0.41705 0.42940 0.43907 0.44664 0.45542 0.46100 0.46218 0.52315 0.52397 0.52449 0.52573 0.52584 0.52590 0.52632 0.52753 Angle between quadratic step and forces= 73.85 degrees. 1 2 0.00097919 0.00000046 0.00000037 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 1.82569 1.82565 3.35689 1.92644 2.95435 3.41927 1.85303 1.86264 3.34347 1.85902 1.82363 3.31233 3.37734 1.92953 1.97222 2.93867 2.79110 1.82457 3.30982 1.86409 1.82527 3.29719 1.82440 1.86269 1.82537 1.86767 1.82446 3.33772 1.85903 1.86034 1.82677 1.93676 1.92574 2.92247 1.79886 2.17769 1.53462 1.86426 1.93564 2.11811 1.87556 1.86660 1.89500 1.83191 1.71429 1.90351 1.78283 1.92589 1.84364 1.72361 1.93649 1.85661 1.80629 2.04005 2.07075 1.86017 1.92526 1.84519 1.78203 2.06294 1.82635 1.85772 1.86531 2.04382 1.90497 1.84297 1.84977 3.14344 2.99980 2.96340 3.11751 3.12248 3.12305 3.00080 2.96663 3.11105 3.02840 3.21373 3.32697 3.33130 3.14719 3.16368 3.32821 3.07074 3.21279 3.13776 3.21176 -1.04166 -3.01045 -3.06397 1.25042 0.16375 2.12949 -1.79000 2.49275 -1.82470 0.53900 -1.39585 0.56988 2.93358 -1.65229 2.57149 0.13441 -1.92499 2.36100 0.30160 1.05823 3.00330 -0.95197 0.99310 -0.46129 -2.58206 1.47577 -1.79552 0.16527 -0.60320 1.39131 1.40202 -2.88665 -1.00904 0.96761 -3.01932 -1.04267 0.24530 2.41253 -1.62324 2.12223 -1.99372 0.25370 0.77866 -1.02376 2.96631 -1.21737 -3.01978 0.97028 -0.23343 -2.25875 1.67978 -2.06258 2.19528 -0.14937 1.86862 -0.15670 -2.50136 -0.53830 1.46640 1.32295 -2.95554 -2.86790 -0.86321 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00002 0.00012 -0.00005 0.00002 -0.00003 0.00014 -0.00001 0.00000 -0.00004 0.00001 0.00004 -0.00013 -0.00012 0.00035 0.00001 0.00024 0.00003 0.00000 -0.00025 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00016 0.00001 0.00002 0.00003 0.00034 0.00017 -0.00013 0.00011 0.00051 0.00073 -0.00002 -0.00035 -0.00085 -0.00000 0.00009 -0.00003 -0.00000 -0.00005 -0.00012 0.00017 -0.00016 0.00002 -0.00014 -0.00042 0.00001 0.00105 -0.00013 -0.00038 0.00019 -0.00012 0.00001 0.00002 -0.00002 0.00087 -0.00007 -0.00044 -0.00040 0.00029 -0.00003 -0.00006 -0.00006 -0.00037 -0.00010 0.00013 -0.00016 -0.00005 0.00002 0.00005 -0.00007 -0.00031 -0.00003 0.00007 -0.00016 0.00012 -0.00003 0.00029 0.00003 -0.00023 0.00024 -0.00018 0.00035 0.00034 -0.00004 -0.00006 -0.00010 -0.00039 -0.00002 0.00071 0.00042 0.00078 -0.00088 -0.00117 -0.00081 0.00059 0.00061 0.00094 0.00096 -0.00025 -0.00023 -0.00050 -0.00047 -0.00052 -0.00049 0.00172 0.00130 0.00154 -0.00207 -0.00222 -0.00043 -0.00034 -0.00030 -0.00021 -0.00051 -0.00046 -0.00051 -0.00045 0.00075 0.00067 -0.00014 0.00072 0.00064 -0.00017 0.00109 0.00097 0.00046 0.00122 0.00110 0.00059 -0.00010 -0.00010 -0.00038 -0.00109 -0.00109 -0.00137 -0.00027 -0.00027 -0.00055 0.00104 0.00124 0.00121 0.00141 0.00063 0.00083 0.00000 0.00000 -0.00021 -0.00002 0.00012 -0.00005 0.00002 -0.00003 0.00014 -0.00001 0.00000 -0.00004 0.00001 0.00004 -0.00013 -0.00012 0.00035 0.00001 0.00024 0.00003 0.00000 -0.00025 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00016 0.00001 0.00002 0.00003 0.00034 0.00017 -0.00013 0.00011 0.00051 0.00073 -0.00002 -0.00035 -0.00085 -0.00000 0.00009 -0.00003 -0.00001 -0.00006 -0.00012 0.00017 -0.00016 0.00002 -0.00014 -0.00042 0.00001 0.00105 -0.00013 -0.00038 0.00019 -0.00012 0.00001 0.00002 -0.00002 0.00087 -0.00007 -0.00044 -0.00040 0.00029 -0.00003 -0.00006 -0.00006 -0.00037 -0.00010 0.00013 -0.00016 -0.00005 0.00002 0.00005 -0.00007 -0.00031 -0.00003 0.00007 -0.00016 0.00012 -0.00003 0.00029 0.00003 -0.00023 0.00024 -0.00018 0.00035 0.00034 -0.00004 -0.00006 -0.00010 -0.00039 -0.00002 0.00071 0.00042 0.00078 -0.00088 -0.00117 -0.00081 0.00059 0.00061 0.00094 0.00096 -0.00025 -0.00023 -0.00050 -0.00047 -0.00052 -0.00049 0.00172 0.00130 0.00154 -0.00207 -0.00222 -0.00043 -0.00034 -0.00030 -0.00021 -0.00051 -0.00046 -0.00051 -0.00045 0.00075 0.00067 -0.00014 0.00072 0.00064 -0.00017 0.00109 0.00097 0.00046 0.00122 0.00110 0.00059 -0.00010 -0.00010 -0.00038 -0.00109 -0.00109 -0.00137 -0.00027 -0.00027 -0.00055 0.00104 0.00124 0.00121 0.00141 0.00063 0.00083 1.82569 1.82565 3.35668 1.92642 2.95447 3.41922 1.85305 1.86261 3.34361 1.85901 1.82363 3.31229 3.37735 1.92956 1.97209 2.93854 2.79145 1.82458 3.31006 1.86412 1.82527 3.29693 1.82441 1.86270 1.82538 1.86766 1.82446 3.33757 1.85905 1.86036 1.82680 1.93710 1.92592 2.92233 1.79896 2.17820 1.53536 1.86424 1.93529 2.11725 1.87556 1.86669 1.89498 1.83191 1.71424 1.90338 1.78300 1.92573 1.84366 1.72347 1.93607 1.85663 1.80734 2.03992 2.07036 1.86036 1.92514 1.84520 1.78205 2.06292 1.82723 1.85765 1.86487 2.04343 1.90526 1.84294 1.84971 3.14338 2.99943 2.96331 3.11764 3.12232 3.12300 3.00082 2.96669 3.11098 3.02809 3.21370 3.32704 3.33113 3.14731 3.16365 3.32851 3.07076 3.21255 3.13800 3.21159 -1.04130 -3.01011 -3.06401 1.25036 0.16366 2.12910 -1.79002 2.49346 -1.82428 0.53978 -1.39674 0.56871 2.93277 -1.65170 2.57210 0.13535 -1.92403 2.36075 0.30137 1.05773 3.00283 -0.95249 0.99261 -0.45957 -2.58076 1.47731 -1.79759 0.16305 -0.60364 1.39097 1.40172 -2.88686 -1.00955 0.96715 -3.01982 -1.04313 0.24604 2.41320 -1.62338 2.12295 -1.99308 0.25353 0.77975 -1.02279 2.96677 -1.21615 -3.01868 0.97088 -0.23353 -2.25885 1.67939 -2.06367 2.19420 -0.15074 1.86835 -0.15697 -2.50191 -0.53726 1.46763 1.32416 -2.95413 -2.86728 -0.86238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.003914 0.000979 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.716708e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 606.1652174144 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) -0.0247005763 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.966113 0.000000 0.966092 1.529487 0.000000 4.301160 4.512903 5.175636 0.000000 6.946538 7.582001 7.355495 4.641898 0.000000 4.993539 5.752682 5.473898 3.397136 3.115717 0.000000 7.223633 7.783589 7.815009 3.992895 1.809400 2.987942 0.000000 6.659803 7.263505 7.260257 3.598281 2.246458 2.168401 0.983751 0.000000 4.279327 4.422556 5.099552 1.019429 4.489466 3.823535 4.130365 3.935994 0.000000 5.154465 5.357973 5.914826 1.645141 3.825707 3.841259 3.426185 3.447126 1.021062 0.000000 8.119639 8.677627 8.724425 4.733685 2.489353 3.691234 0.965021 1.564691 4.943079 4.212910 0.000000 3.512054 3.769640 4.244396 1.657930 4.321697 3.529090 4.347474 4.098702 1.043653 1.676516 5.251547 0.000000 6.785149 7.453325 7.078073 5.081286 0.980584 3.410233 2.774736 3.087352 4.820271 4.247896 3.458622 4.453027 0.000000 6.757189 7.337931 7.055068 5.056672 1.543569 4.010940 3.188130 3.627124 4.610778 3.982382 3.912802 4.239968 0.965519 0.000000 4.780147 5.086152 5.653264 1.563376 5.170487 3.188204 4.182557 3.515639 2.581231 3.026805 4.742286 3.035414 5.722443 5.936118 0.000000 4.901864 5.376226 5.682614 2.016505 4.515815 2.290375 3.572185 2.773727 2.927031 3.199171 4.137007 3.176559 5.069020 5.414492 0.986433 0.000000 5.528860 6.213100 6.110886 3.275358 3.436457 0.985666 2.749855 1.787211 3.889347 3.863219 3.292754 3.851764 3.956739 4.557586 2.720657 1.744796 0.000000 6.054777 6.786890 6.577097 4.139558 4.037364 1.562109 3.350918 2.384688 4.817367 4.820907 3.702015 4.760115 4.529008 5.242882 3.338403 2.364612 0.965432 0.000000 6.557516 6.823891 7.244064 3.036571 3.162257 4.322425 2.730743 3.190298 2.575949 1.555075 3.373458 3.063868 3.725578 3.381212 4.109658 4.077694 4.284862 5.193966 0.000000 6.763959 7.144970 7.429369 3.200825 2.473234 3.740300 1.752811 2.295778 3.002596 2.065097 2.400853 3.409990 3.217129 3.107485 3.959670 3.721138 3.624592 4.471954 0.985691 0.000000 7.247155 7.433499 7.987049 3.436629 3.935524 5.070298 3.210099 3.719067 3.055110 2.096198 3.639582 3.747187 4.576772 4.235844 4.407433 4.505109 4.887977 5.760505 0.965947 1.555832 0.000000 4.481144 5.303430 4.729376 4.025406 2.971349 1.769288 3.769499 3.309355 4.044229 4.073580 4.617756 3.354837 2.728611 3.178022 4.382237 3.689456 2.738183 3.251493 4.545435 4.169030 5.461140 0.000000 5.281385 6.047393 5.531940 4.338526 2.126136 2.200099 3.285995 3.061484 4.229455 4.022335 4.122655 3.627748 1.751482 2.259327 4.834722 4.136093 3.049541 3.605292 4.157815 3.726440 5.089561 0.988330 0.000000 4.662060 5.557125 4.729490 4.895714 3.627251 2.382598 4.560327 4.078098 4.934522 5.019846 5.345261 4.174827 3.227635 3.738293 5.146273 4.421786 3.359037 3.653517 5.489148 5.096173 6.412359 0.965461 1.564926 0.000000 2.759845 3.233301 3.233317 2.970415 4.479329 3.579659 4.994567 4.697013 2.520378 3.002649 5.950930 1.476985 4.302656 4.112738 4.046188 3.966284 4.220953 5.019587 4.117461 4.348872 4.938875 2.745247 3.157649 3.332022 0.000000 1.776387 2.305906 2.298207 3.261701 5.329924 3.932896 5.746180 5.327308 2.992082 3.689369 6.684411 2.025436 5.155783 5.040159 4.133993 4.133570 4.553343 5.259921 4.957780 5.179947 5.726039 3.205071 3.823241 3.624226 0.983758 0.000000 3.174436 3.846405 3.544431 3.187292 3.836937 2.798196 4.472104 4.111090 2.932615 3.240057 5.421523 1.983024 3.618312 3.609430 4.014456 3.695753 3.569367 4.307860 4.147592 4.158571 5.040691 1.766246 2.260493 2.367594 0.984449 1.571714 0.000000 4.284818 4.561402 5.163275 2.104071 5.889299 3.547830 5.037841 4.302940 3.064403 3.719846 5.619440 3.339129 6.349794 6.577211 0.965890 1.555472 3.190995 3.666434 4.951688 4.851765 5.284650 4.642517 5.251630 5.293817 4.146489 4.001984 4.168750 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:-4.2886,.5394,.0054;-4.8486,-.0469,-.5201;-4.7451,1.3907,-.0083;-.7372,-1.8788,-.1937;2.6029,1.3415,-.337;.3886,.6701,1.7495;2.8766,-.288,.4006;2.2194,-.3142,1.1322;-.7365,-1.5449,-1.1569;.2377,-1.4525,-1.4485;3.7156,-.5919,.7679;-1.173,-.5969,-1.1506;2.2564,2.2006,-.6584;2.0945,2.0672,-1.6009;-.6738,-2.3035,1.3095;-.1962,-1.5442,1.7198;.7602,-.1499,2.1508;.9002,.0441,3.0861;1.7258,-1.2833,-1.867;2.213,-.9908,-1.0616;2.1059,-2.1383,-2.1068;-.107,1.9975,.69;.7255,2.1874,.1924;-.3777,2.8299,1.0975;-1.7708,.7529,-1.1043;-2.6736,.6929,-.7183;-1.2313,1.2591,-.4548;-1.5579,-2.2956,1.6983; 0.8437042 0.5148341 0.4673824 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= 1.85D-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 -688.768758820831 -688.768758821 1 6.863563400447e+02 -2.826769790395e+03 8.454918663588e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.67D+01 1.06D+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= 1.18D+00 1.44D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.13D-02 1.41D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.68D-05 4.63D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.37D-08 1.55D-05. 47 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 5.31D-11 5.76D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.24D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 471 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.474 -0.698 93.991 -1.905 -0.685 94.459 91.310 -1.123 88.040 -1.199 0.401 88.482 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8334.200S Tue Aug 1 13:08:26 2023 -19.17081 -19.14110 -19.13757 -19.13731 -19.13664 -19.13643 -19.13563 -19.12879 -19.12712 -1.07588 -1.03692 -1.03152 -1.02948 -1.02582 -1.01753 -1.01656 -1.01084 -1.00514 -0.57147 -0.56888 -0.55788 -0.54772 -0.54504 -0.54301 -0.54182 -0.53861 -0.53741 -0.53129 -0.44598 -0.43746 -0.43174 -0.41702 -0.41216 -0.40144 -0.40075 -0.39135 -0.37998 -0.34324 -0.33929 -0.33674 -0.33625 -0.33416 -0.33197 -0.32911 -0.32819 -0.00067 0.02672 0.04165 0.04516 0.05932 0.07172 0.08566 0.09257 0.10451 0.10487 0.12058 0.12693 0.13161 0.13391 0.13672 0.14561 0.14942 0.15365 0.16152 0.16429 0.17272 0.17743 0.18695 0.19438 0.20009 0.21235 0.21779 0.22325 0.22453 0.23145 0.23279 0.23901 0.24062 0.25598 0.26345 0.26495 0.26954 0.27459 0.27604 0.27887 0.28496 0.29342 0.29971 0.30626 0.31257 0.32272 0.33924 0.34804 0.35758 0.38434 0.41480 0.42902 0.43915 0.45891 0.47010 0.49247 0.50207 0.50894 0.52030 0.53197 0.53618 0.54604 0.55821 0.57050 0.58315 0.58771 0.59368 0.60656 0.62658 0.62892 0.63854 0.65808 0.66524 0.67784 0.91691 0.93479 0.94478 0.95073 0.95830 0.96593 0.98701 0.99059 1.00238 1.00956 1.01303 1.01736 1.02969 1.04069 1.04748 1.05835 1.06262 1.06947 1.07544 1.07739 1.09110 1.09986 1.10477 1.10980 1.14000 1.15052 1.16466 1.18077 1.20550 1.23067 1.25549 1.27019 1.27869 1.28253 1.28385 1.29264 1.30566 1.32345 1.32901 1.34066 1.35495 1.36964 1.38299 1.38510 1.39735 1.41698 1.42215 1.43810 1.44431 1.47284 1.49642 1.51807 1.54963 1.56992 1.58125 1.58781 1.59896 1.61168 1.61522 1.62874 1.64325 1.66300 1.66382 1.69367 1.71221 1.72718 1.73997 1.75787 1.77600 1.80988 1.83723 1.85207 1.90299 1.97075 2.01440 2.01542 2.02180 2.03738 2.04511 2.05506 2.08699 2.18925 2.21890 2.23039 2.25545 2.28835 2.31144 2.33895 2.34170 2.36235 2.39272 2.42260 2.43342 2.55299 2.56019 2.56544 2.58314 2.60115 2.60733 2.61928 2.63241 2.69277 2.69636 2.70858 2.71996 2.76200 2.78040 2.79045 2.80804 2.82138 2.85765 2.87325 3.07036 3.08527 3.09015 3.09916 3.10573 3.11203 3.12045 3.12608 3.13160 3.14491 3.15680 3.16074 3.16409 3.17559 3.19737 3.21226 3.27939 3.28112 3.28672 3.29431 3.30224 3.31046 3.31167 3.31915 3.32790 3.34969 3.51629 3.66519 3.67425 3.68827 3.69353 3.71322 3.71819 3.73793 3.75491 3.85120 3.87835 3.88970 3.89692 3.90936 3.91592 3.92231 3.93066 3.94317 3.95347 4.96105 4.96682 4.98190 4.98904 5.01165 5.01621 5.04240 5.06811 5.14061 5.36302 5.37200 5.37960 5.38479 5.42801 5.45322 5.46266 5.48336 5.59394 5.62654 5.63984 5.65719 5.66281 5.66499 5.68898 5.72617 5.73388 5.78069 49.84018 49.85421 49.88643 49.89474 49.90983 49.92068 49.92764 49.93311 49.95814 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 -0.649525 0.327765 0.330017 0.491447 0.387789 0.378659 -0.737503 0.387195 -0.686850 0.516238 0.354096 0.501328 -0.688461 0.307239 -0.705318 0.404649 -0.692217 0.351836 -0.752653 0.434643 0.337695 -0.745317 0.432427 0.343179 -0.787881 0.431817 0.405789 0.321919 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 0.008256 0.003788 0.822164 0.006566 0.021249 0.038277 0.019685 0.030289 0.049725 1.00000 -6.98379276e-01 -1.03575772e-02 1.65440157e+00 9.84736926e+01 -6.97814233e-01 9.39908444e+01 -1.90487285e+00 -6.84567291e-01 9.44590204e+01 -7.2728 -0.0006 0.0004 0.0012 5.6629 13.3881 18.3384 28.0557 38.2200 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 17.8677 27.7098 38.0926 44.7269 46.6384 62.2792 68.3367 83.9647 97.4127 117.7344 156.8899 177.3169 186.4062 193.8670 201.2607 217.6093 236.2941 242.3298 245.3601 254.1022 258.6384 287.1168 290.0669 293.3040 298.2854 303.7186 326.9909 335.6239 356.1387 359.8146 392.1920 414.6635 465.0675 477.1636 499.7235 515.3856 618.4207 645.6408 717.3754 726.0603 737.9616 762.5032 763.4333 811.8470 879.6339 905.9017 988.0885 1047.7255 1361.0379 1595.7314 1597.3249 1598.4631 1606.7419 1615.1662 1623.1224 1626.2402 1644.3618 1724.8944 1736.0557 2282.1430 2664.1135 2813.8025 3308.0046 3353.2776 3368.0386 3392.9148 3417.3261 3432.0376 3447.0023 3505.1225 3777.9556 3818.1747 3820.2358 3825.4213 3826.8899 3828.6638 3833.5420 3856.6428 5.0515 4.9780 5.3485 5.3222 5.5337 5.8223 5.4493 5.6812 6.7257 6.3661 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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 -688.7687588 5.817E-9 5.626E-6 0.2312229 0.254342 -688.5144168 -688.5134726 -688.5903949 -16.1199621,-4.1915943,20.3115565,-2.9264491,3.8928658,-4.7627058 C01 [X(H19O9)] 1.1345748 -0.9970788 -0.9713184 -0.8259636 -0.0169729 0.2038567 -0.0121891 -0.7003854 -0.0609201 0.1815326 -0.0538158 -0.9068648 0.4295072 0.0118547 -0.0340954 -0.0108188 0.3491912 0.0376436 -0.0153846 0.0700426 0.3551114 0.4030661 -0.0123558 -0.0474914 0.0075279 0.3986495 0.0560641 -0.0576013 0.0173983 0.3349301 1.2354256 -0.5280708 -0.1138989 -0.5195474 0.7454565 0.0654013 -0.1203417 0.0715016 0.3592201 0.8565127 0.0373368 0.2071605 -0.003427 0.3525461 -0.0436595 0.202203 -0.0191438 0.497572 0.9494554 -0.0612524 0.2498115 -0.0780787 0.3281307 -0.0717035 0.2471501 -0.059642 0.5169268 -0.9845766 -0.0342954 0.075634 -0.0328859 -1.0311106 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0.000000470 0.000003557 -0.000004903 -0.000010739 -0.000004818 -0.000010674 -0.000004344 0.000000479 0.000002624 0.000002956 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:.2132,1.2462,-4.1228;.4196,2.165,-4.3388;-.3863,.9589,-4.8238;1.4447,1.4297,-.0058;-1.6064,-1.415,2.0304;.5235,-1.8341,-.2048;.0683,-1.1881,2.6768;.6367,-1.4917,1.9334;.5896,1.9785,.0766;.1977,1.7981,1.002;.4102,-1.6042,3.4776;-.0748,1.6163,-.6422;-2.4185,-1.5129,1.4897;-2.8772,-.6674,1.5735;2.6957,.4975,-.107;2.2962,-.3982,-.0015;1.3514,-1.8271,.33;1.762,-2.6922,.2074;-.406,1.487,2.401;-.2017,.5417,2.5916;.05,1.9961,3.0836;-1.0863,-1.5727,-.8909;-1.6609,-1.5988,-.0871;-1.4364,-2.2362,-1.4986;-1.0011,1.0637,-1.6512;-.5859,1.1292,-2.5406;-1.0659,.1018,-1.4523;3.0576,.5173,-1.0023; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2132,1.2462,-4.1228;.4196,2.165,-4.3388;-.3863,.9589,-4.8238;1.4447,1.4297,-.0058;-1.6064,-1.415,2.0304;.5235,-1.8341,-.2048;.0683,-1.1881,2.6768;.6367,-1.4917,1.9334;.5896,1.9785,.0766;.1977,1.7981,1.002;.4102,-1.6042,3.4776;-.0748,1.6163,-.6422;-2.4185,-1.5129,1.4897;-2.8772,-.6674,1.5735;2.6957,.4975,-.107;2.2962,-.3982,-.0015;1.3514,-1.8271,.33;1.762,-2.6922,.2074;-.406,1.487,2.401;-.2017,.5417,2.5916;.05,1.9961,3.0836;-1.0863,-1.5727,-.8909;-1.6609,-1.5988,-.0871;-1.4364,-2.2362,-1.4986;-1.0011,1.0637,-1.6512;-.5859,1.1292,-2.5406;-1.0659,.1018,-1.4523;3.0576,.5173,-1.0023; 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/ CONF70 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 45 606.1652174144 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) -0.0247005763 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966113 0.000000 0.966092 1.529487 0.000000 4.301160 4.512903 5.175636 0.000000 6.946538 7.582001 7.355495 4.641898 0.000000 4.993539 5.752682 5.473898 3.397136 3.115717 0.000000 7.223633 7.783589 7.815009 3.992895 1.809400 2.987942 0.000000 6.659803 7.263505 7.260257 3.598281 2.246458 2.168401 0.983751 0.000000 4.279327 4.422556 5.099552 1.019429 4.489466 3.823535 4.130365 3.935994 0.000000 5.154465 5.357973 5.914826 1.645141 3.825707 3.841259 3.426185 3.447126 1.021062 0.000000 8.119639 8.677627 8.724425 4.733685 2.489353 3.691234 0.965021 1.564691 4.943079 4.212910 0.000000 3.512054 3.769640 4.244396 1.657930 4.321697 3.529090 4.347474 4.098702 1.043653 1.676516 5.251547 0.000000 6.785149 7.453325 7.078073 5.081286 0.980584 3.410233 2.774736 3.087352 4.820271 4.247896 3.458622 4.453027 0.000000 6.757189 7.337931 7.055068 5.056672 1.543569 4.010940 3.188130 3.627124 4.610778 3.982382 3.912802 4.239968 0.965519 0.000000 4.780147 5.086152 5.653264 1.563376 5.170487 3.188204 4.182557 3.515639 2.581231 3.026805 4.742286 3.035414 5.722443 5.936118 0.000000 4.901864 5.376226 5.682614 2.016505 4.515815 2.290375 3.572185 2.773727 2.927031 3.199171 4.137007 3.176559 5.069020 5.414492 0.986433 0.000000 5.528860 6.213100 6.110886 3.275358 3.436457 0.985666 2.749855 1.787211 3.889347 3.863219 3.292754 3.851764 3.956739 4.557586 2.720657 1.744796 0.000000 6.054777 6.786890 6.577097 4.139558 4.037364 1.562109 3.350918 2.384688 4.817367 4.820907 3.702015 4.760115 4.529008 5.242882 3.338403 2.364612 0.965432 0.000000 6.557516 6.823891 7.244064 3.036571 3.162257 4.322425 2.730743 3.190298 2.575949 1.555075 3.373458 3.063868 3.725578 3.381212 4.109658 4.077694 4.284862 5.193966 0.000000 6.763959 7.144970 7.429369 3.200825 2.473234 3.740300 1.752811 2.295778 3.002596 2.065097 2.400853 3.409990 3.217129 3.107485 3.959670 3.721138 3.624592 4.471954 0.985691 0.000000 7.247155 7.433499 7.987049 3.436629 3.935524 5.070298 3.210099 3.719067 3.055110 2.096198 3.639582 3.747187 4.576772 4.235844 4.407433 4.505109 4.887977 5.760505 0.965947 1.555832 0.000000 4.481144 5.303430 4.729376 4.025406 2.971349 1.769288 3.769499 3.309355 4.044229 4.073580 4.617756 3.354837 2.728611 3.178022 4.382237 3.689456 2.738183 3.251493 4.545435 4.169030 5.461140 0.000000 5.281385 6.047393 5.531940 4.338526 2.126136 2.200099 3.285995 3.061484 4.229455 4.022335 4.122655 3.627748 1.751482 2.259327 4.834722 4.136093 3.049541 3.605292 4.157815 3.726440 5.089561 0.988330 0.000000 4.662060 5.557125 4.729490 4.895714 3.627251 2.382598 4.560327 4.078098 4.934522 5.019846 5.345261 4.174827 3.227635 3.738293 5.146273 4.421786 3.359037 3.653517 5.489148 5.096173 6.412359 0.965461 1.564926 0.000000 2.759845 3.233301 3.233317 2.970415 4.479329 3.579659 4.994567 4.697013 2.520378 3.002649 5.950930 1.476985 4.302656 4.112738 4.046188 3.966284 4.220953 5.019587 4.117461 4.348872 4.938875 2.745247 3.157649 3.332022 0.000000 1.776387 2.305906 2.298207 3.261701 5.329924 3.932896 5.746180 5.327308 2.992082 3.689369 6.684411 2.025436 5.155783 5.040159 4.133993 4.133570 4.553343 5.259921 4.957780 5.179947 5.726039 3.205071 3.823241 3.624226 0.983758 0.000000 3.174436 3.846405 3.544431 3.187292 3.836937 2.798196 4.472104 4.111090 2.932615 3.240057 5.421523 1.983024 3.618312 3.609430 4.014456 3.695753 3.569367 4.307860 4.147592 4.158571 5.040691 1.766246 2.260493 2.367594 0.984449 1.571714 0.000000 4.284818 4.561402 5.163275 2.104071 5.889299 3.547830 5.037841 4.302940 3.064403 3.719846 5.619440 3.339129 6.349794 6.577211 0.965890 1.555472 3.190995 3.666434 4.951688 4.851765 5.284650 4.642517 5.251630 5.293817 4.146489 4.001984 4.168750 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:-4.2886,.5394,.0054;-4.8486,-.0469,-.5201;-4.7451,1.3907,-.0083;-.7372,-1.8788,-.1937;2.6029,1.3415,-.337;.3886,.6701,1.7495;2.8766,-.288,.4006;2.2194,-.3142,1.1322;-.7365,-1.5449,-1.1569;.2377,-1.4525,-1.4485;3.7156,-.5919,.7679;-1.173,-.5969,-1.1506;2.2564,2.2006,-.6584;2.0945,2.0672,-1.6009;-.6738,-2.3035,1.3095;-.1962,-1.5442,1.7198;.7602,-.1499,2.1508;.9002,.0441,3.0861;1.7258,-1.2833,-1.867;2.213,-.9908,-1.0616;2.1059,-2.1383,-2.1068;-.107,1.9975,.69;.7255,2.1874,.1924;-.3777,2.8299,1.0975;-1.7708,.7529,-1.1043;-2.6736,.6929,-.7183;-1.2313,1.2591,-.4548;-1.5579,-2.2956,1.6983; 0.8437042 0.5148341 0.4673824 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= 1.85D-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 -688.768758820828 -688.768758821 1 6.863563157113e+02 -2.826769785216e+03 8.454918855129e+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. PT142.100S Tue Aug 1 13:08:45 2023 -19.17081 -19.14110 -19.13757 -19.13731 -19.13664 -19.13643 -19.13563 -19.12880 -19.12712 -1.07588 -1.03692 -1.03152 -1.02948 -1.02582 -1.01753 -1.01656 -1.01084 -1.00514 -0.57147 -0.56888 -0.55788 -0.54772 -0.54504 -0.54301 -0.54182 -0.53861 -0.53741 -0.53129 -0.44598 -0.43746 -0.43174 -0.41702 -0.41216 -0.40144 -0.40075 -0.39135 -0.37998 -0.34324 -0.33929 -0.33674 -0.33624 -0.33416 -0.33197 -0.32911 -0.32819 -0.00067 0.02672 0.04165 0.04516 0.05932 0.07172 0.08566 0.09257 0.10451 0.10487 0.12058 0.12693 0.13161 0.13391 0.13672 0.14561 0.14942 0.15365 0.16152 0.16429 0.17272 0.17743 0.18695 0.19438 0.20009 0.21235 0.21779 0.22325 0.22453 0.23145 0.23279 0.23901 0.24062 0.25598 0.26345 0.26495 0.26954 0.27459 0.27604 0.27887 0.28496 0.29342 0.29971 0.30626 0.31257 0.32272 0.33924 0.34804 0.35758 0.38434 0.41480 0.42902 0.43915 0.45891 0.47010 0.49247 0.50207 0.50894 0.52030 0.53197 0.53618 0.54604 0.55821 0.57050 0.58315 0.58771 0.59368 0.60656 0.62658 0.62892 0.63855 0.65808 0.66524 0.67784 0.91691 0.93479 0.94478 0.95073 0.95830 0.96593 0.98701 0.99059 1.00238 1.00956 1.01303 1.01736 1.02969 1.04069 1.04748 1.05835 1.06262 1.06947 1.07544 1.07740 1.09110 1.09986 1.10477 1.10980 1.14000 1.15052 1.16466 1.18077 1.20550 1.23067 1.25549 1.27019 1.27869 1.28253 1.28385 1.29264 1.30566 1.32345 1.32901 1.34066 1.35495 1.36964 1.38299 1.38510 1.39735 1.41698 1.42215 1.43810 1.44431 1.47284 1.49642 1.51807 1.54963 1.56992 1.58125 1.58781 1.59896 1.61168 1.61522 1.62874 1.64325 1.66300 1.66382 1.69367 1.71221 1.72718 1.73997 1.75787 1.77600 1.80988 1.83723 1.85207 1.90299 1.97075 2.01440 2.01542 2.02180 2.03738 2.04511 2.05506 2.08699 2.18925 2.21890 2.23039 2.25545 2.28835 2.31144 2.33895 2.34170 2.36235 2.39272 2.42260 2.43342 2.55299 2.56019 2.56544 2.58314 2.60115 2.60733 2.61928 2.63241 2.69277 2.69636 2.70858 2.71996 2.76200 2.78040 2.79045 2.80804 2.82138 2.85765 2.87325 3.07036 3.08527 3.09015 3.09916 3.10573 3.11203 3.12045 3.12608 3.13160 3.14491 3.15680 3.16074 3.16409 3.17559 3.19737 3.21226 3.27939 3.28112 3.28672 3.29431 3.30224 3.31046 3.31167 3.31915 3.32790 3.34969 3.51629 3.66519 3.67425 3.68827 3.69353 3.71322 3.71819 3.73793 3.75491 3.85120 3.87835 3.88970 3.89692 3.90936 3.91592 3.92231 3.93066 3.94317 3.95347 4.96105 4.96682 4.98190 4.98904 5.01165 5.01621 5.04240 5.06811 5.14061 5.36302 5.37200 5.37960 5.38479 5.42801 5.45322 5.46266 5.48336 5.59394 5.62654 5.63984 5.65719 5.66281 5.66499 5.68898 5.72617 5.73388 5.78069 49.84018 49.85421 49.88643 49.89474 49.90983 49.92068 49.92764 49.93311 49.95814 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 -0.649526 0.327765 0.330018 0.491447 0.387789 0.378658 -0.737502 0.387194 -0.686848 0.516237 0.354096 0.501328 -0.688461 0.307239 -0.705318 0.404649 -0.692217 0.351835 -0.752653 0.434643 0.337695 -0.745318 0.432427 0.343180 -0.787881 0.431816 0.405789 0.321919 1.00000 -1.7751 -0.0263 4.2051 4.5645 -10.7766 -49.7251 -45.3022 -14.3090 2.9598 6.3093 24.4914 -14.4572 -10.0342 -14.3090 2.9598 6.3093 -121.5489 18.4786 51.3934 -24.0136 -16.9055 -11.9233 23.0151 0.3871 -1.1125 8.2341 -528.8837 -800.7518 -469.2132 -256.8811 185.7853 -120.9616 87.1646 7.5790 12.7608 -335.9317 -334.6225 -191.4113 1.9716 -61.0748 5.9268 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ03 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF70water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7687588 RMSD=8.442e-09 Dipole=1.1345745,-0.9970756,-0.9713181 Quadrupole=-16.1199678,-4.1915886,20.3115564,-2.9264492,3.8928675,-4.7627098 PG=C01 [X(H19O9)] 0 0.213204288 1.2462196849 -4.1227814523 0 0.4195708387 2.1649918527 -4.3387546627 0 -0.3862912797 0.958890964 -4.8237671292 0 1.4446887383 1.4296792891 -0.0057719264 0 -1.6063777877 -1.4150214384 2.0303726167 0 0.5234557744 -1.834100946 -0.2047721708 0 0.0683151497 -1.188095384 2.6767763575 0 0.6366779237 -1.4916672201 1.9334235161 0 0.589554783 1.9784941659 0.0765965736 0 0.1976522574 1.7980812192 1.0020324826 0 0.4102470495 -1.6041557936 3.477552379 0 -0.0748162981 1.616293982 -0.6421758449 0 -2.4185432536 -1.5128634855 1.4896703597 0 -2.8771505839 -0.6673573546 1.5734921655 0 2.6956860605 0.4975292162 -0.1069931646 0 2.2962205481 -0.3982065896 -0.0014733674 0 1.3513799054 -1.8270815178 0.3300456124 0 1.7619943939 -2.6921905831 0.2074034059 0 -0.4059729133 1.4869661823 2.400996741 0 -0.2016803828 0.5416996933 2.5915814672 0 0.0499730525 1.9960637402 3.0836281789 0 -1.0863155639 -1.5727432095 -0.8908553405 0 -1.6608585941 -1.5988141029 -0.0871037889 0 -1.4364094961 -2.2362070804 -1.4986092466 0 -1.0011409703 1.0637379094 -1.6511802715 0 -0.5858603573 1.1291860287 -2.5405836363 0 -1.0658626913 0.1017523166 -1.4523453514 0 3.0576381974 0.517280288 -1.0022835505 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:.2132,1.2462,-4.1228;.4196,2.165,-4.3388;-.3863,.9589,-4.8238;1.4447,1.4297,-.0058;-1.6064,-1.415,2.0304;.5235,-1.8341,-.2048;.0683,-1.1881,2.6768;.6367,-1.4917,1.9334;.5896,1.9785,.0766;.1977,1.7981,1.002;.4102,-1.6042,3.4776;-.0748,1.6163,-.6422;-2.4185,-1.5129,1.4897;-2.8772,-.6674,1.5735;2.6957,.4975,-.107;2.2962,-.3982,-.0015;1.3514,-1.8271,.33;1.762,-2.6922,.2074;-.406,1.487,2.401;-.2017,.5417,2.5916;.05,1.9961,3.0836;-1.0863,-1.5727,-.8909;-1.6609,-1.5988,-.0871;-1.4364,-2.2362,-1.4986;-1.0011,1.0637,-1.6512;-.5859,1.1292,-2.5406;-1.0659,.1018,-1.4523;3.0576,.5173,-1.0023; 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/ CONF70 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 45 606.1652174144 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) -0.0247005763 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966113 0.000000 0.966092 1.529487 0.000000 4.301160 4.512903 5.175636 0.000000 6.946538 7.582001 7.355495 4.641898 0.000000 4.993539 5.752682 5.473898 3.397136 3.115717 0.000000 7.223633 7.783589 7.815009 3.992895 1.809400 2.987942 0.000000 6.659803 7.263505 7.260257 3.598281 2.246458 2.168401 0.983751 0.000000 4.279327 4.422556 5.099552 1.019429 4.489466 3.823535 4.130365 3.935994 0.000000 5.154465 5.357973 5.914826 1.645141 3.825707 3.841259 3.426185 3.447126 1.021062 0.000000 8.119639 8.677627 8.724425 4.733685 2.489353 3.691234 0.965021 1.564691 4.943079 4.212910 0.000000 3.512054 3.769640 4.244396 1.657930 4.321697 3.529090 4.347474 4.098702 1.043653 1.676516 5.251547 0.000000 6.785149 7.453325 7.078073 5.081286 0.980584 3.410233 2.774736 3.087352 4.820271 4.247896 3.458622 4.453027 0.000000 6.757189 7.337931 7.055068 5.056672 1.543569 4.010940 3.188130 3.627124 4.610778 3.982382 3.912802 4.239968 0.965519 0.000000 4.780147 5.086152 5.653264 1.563376 5.170487 3.188204 4.182557 3.515639 2.581231 3.026805 4.742286 3.035414 5.722443 5.936118 0.000000 4.901864 5.376226 5.682614 2.016505 4.515815 2.290375 3.572185 2.773727 2.927031 3.199171 4.137007 3.176559 5.069020 5.414492 0.986433 0.000000 5.528860 6.213100 6.110886 3.275358 3.436457 0.985666 2.749855 1.787211 3.889347 3.863219 3.292754 3.851764 3.956739 4.557586 2.720657 1.744796 0.000000 6.054777 6.786890 6.577097 4.139558 4.037364 1.562109 3.350918 2.384688 4.817367 4.820907 3.702015 4.760115 4.529008 5.242882 3.338403 2.364612 0.965432 0.000000 6.557516 6.823891 7.244064 3.036571 3.162257 4.322425 2.730743 3.190298 2.575949 1.555075 3.373458 3.063868 3.725578 3.381212 4.109658 4.077694 4.284862 5.193966 0.000000 6.763959 7.144970 7.429369 3.200825 2.473234 3.740300 1.752811 2.295778 3.002596 2.065097 2.400853 3.409990 3.217129 3.107485 3.959670 3.721138 3.624592 4.471954 0.985691 0.000000 7.247155 7.433499 7.987049 3.436629 3.935524 5.070298 3.210099 3.719067 3.055110 2.096198 3.639582 3.747187 4.576772 4.235844 4.407433 4.505109 4.887977 5.760505 0.965947 1.555832 0.000000 4.481144 5.303430 4.729376 4.025406 2.971349 1.769288 3.769499 3.309355 4.044229 4.073580 4.617756 3.354837 2.728611 3.178022 4.382237 3.689456 2.738183 3.251493 4.545435 4.169030 5.461140 0.000000 5.281385 6.047393 5.531940 4.338526 2.126136 2.200099 3.285995 3.061484 4.229455 4.022335 4.122655 3.627748 1.751482 2.259327 4.834722 4.136093 3.049541 3.605292 4.157815 3.726440 5.089561 0.988330 0.000000 4.662060 5.557125 4.729490 4.895714 3.627251 2.382598 4.560327 4.078098 4.934522 5.019846 5.345261 4.174827 3.227635 3.738293 5.146273 4.421786 3.359037 3.653517 5.489148 5.096173 6.412359 0.965461 1.564926 0.000000 2.759845 3.233301 3.233317 2.970415 4.479329 3.579659 4.994567 4.697013 2.520378 3.002649 5.950930 1.476985 4.302656 4.112738 4.046188 3.966284 4.220953 5.019587 4.117461 4.348872 4.938875 2.745247 3.157649 3.332022 0.000000 1.776387 2.305906 2.298207 3.261701 5.329924 3.932896 5.746180 5.327308 2.992082 3.689369 6.684411 2.025436 5.155783 5.040159 4.133993 4.133570 4.553343 5.259921 4.957780 5.179947 5.726039 3.205071 3.823241 3.624226 0.983758 0.000000 3.174436 3.846405 3.544431 3.187292 3.836937 2.798196 4.472104 4.111090 2.932615 3.240057 5.421523 1.983024 3.618312 3.609430 4.014456 3.695753 3.569367 4.307860 4.147592 4.158571 5.040691 1.766246 2.260493 2.367594 0.984449 1.571714 0.000000 4.284818 4.561402 5.163275 2.104071 5.889299 3.547830 5.037841 4.302940 3.064403 3.719846 5.619440 3.339129 6.349794 6.577211 0.965890 1.555472 3.190995 3.666434 4.951688 4.851765 5.284650 4.642517 5.251630 5.293817 4.146489 4.001984 4.168750 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:-4.2886,.5394,.0054;-4.8486,-.0469,-.5201;-4.7451,1.3907,-.0083;-.7372,-1.8788,-.1937;2.6029,1.3415,-.337;.3886,.6701,1.7495;2.8766,-.288,.4006;2.2194,-.3142,1.1322;-.7365,-1.5449,-1.1569;.2377,-1.4525,-1.4485;3.7156,-.5919,.7679;-1.173,-.5969,-1.1506;2.2564,2.2006,-.6584;2.0945,2.0672,-1.6009;-.6738,-2.3035,1.3095;-.1962,-1.5442,1.7198;.7602,-.1499,2.1508;.9002,.0441,3.0861;1.7258,-1.2833,-1.867;2.213,-.9908,-1.0616;2.1059,-2.1383,-2.1068;-.107,1.9975,.69;.7255,2.1874,.1924;-.3777,2.8299,1.0975;-1.7708,.7529,-1.1043;-2.6736,.6929,-.7183;-1.2313,1.2591,-.4548;-1.5579,-2.2956,1.6983; 0.8437042 0.5148341 0.4673824 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= 1.85D-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 -688.768758820827 -688.768758821 1 6.863563157113e+02 -2.826769785216e+03 8.454918855129e+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. PT1888.300S Tue Aug 1 13:13:13 2023 -19.17081 -19.14110 -19.13757 -19.13731 -19.13664 -19.13643 -19.13563 -19.12880 -19.12712 -1.07588 -1.03692 -1.03152 -1.02948 -1.02582 -1.01753 -1.01656 -1.01084 -1.00514 -0.57147 -0.56888 -0.55788 -0.54772 -0.54504 -0.54301 -0.54182 -0.53861 -0.53741 -0.53129 -0.44598 -0.43746 -0.43174 -0.41702 -0.41216 -0.40144 -0.40075 -0.39135 -0.37998 -0.34324 -0.33929 -0.33674 -0.33624 -0.33416 -0.33197 -0.32911 -0.32819 -0.00067 0.02672 0.04165 0.04516 0.05932 0.07172 0.08566 0.09257 0.10451 0.10487 0.12058 0.12693 0.13161 0.13391 0.13672 0.14561 0.14942 0.15365 0.16152 0.16429 0.17272 0.17743 0.18695 0.19438 0.20009 0.21235 0.21779 0.22325 0.22453 0.23145 0.23279 0.23901 0.24062 0.25598 0.26345 0.26495 0.26954 0.27459 0.27604 0.27887 0.28496 0.29342 0.29971 0.30626 0.31257 0.32272 0.33924 0.34804 0.35758 0.38434 0.41480 0.42902 0.43915 0.45891 0.47010 0.49247 0.50207 0.50894 0.52030 0.53197 0.53618 0.54604 0.55821 0.57050 0.58315 0.58771 0.59368 0.60656 0.62658 0.62892 0.63855 0.65808 0.66524 0.67784 0.91691 0.93479 0.94478 0.95073 0.95830 0.96593 0.98701 0.99059 1.00238 1.00956 1.01303 1.01736 1.02969 1.04069 1.04748 1.05835 1.06262 1.06947 1.07544 1.07740 1.09110 1.09986 1.10477 1.10980 1.14000 1.15052 1.16466 1.18077 1.20550 1.23067 1.25549 1.27019 1.27869 1.28253 1.28385 1.29264 1.30566 1.32345 1.32901 1.34066 1.35495 1.36964 1.38299 1.38510 1.39735 1.41698 1.42215 1.43810 1.44431 1.47284 1.49642 1.51807 1.54963 1.56992 1.58125 1.58781 1.59896 1.61168 1.61522 1.62874 1.64325 1.66300 1.66382 1.69367 1.71221 1.72718 1.73997 1.75787 1.77600 1.80988 1.83723 1.85207 1.90299 1.97075 2.01440 2.01542 2.02180 2.03738 2.04511 2.05506 2.08699 2.18925 2.21890 2.23039 2.25545 2.28835 2.31144 2.33895 2.34170 2.36235 2.39272 2.42260 2.43342 2.55299 2.56019 2.56544 2.58314 2.60115 2.60733 2.61928 2.63241 2.69277 2.69636 2.70858 2.71996 2.76200 2.78040 2.79045 2.80804 2.82138 2.85765 2.87325 3.07036 3.08527 3.09015 3.09916 3.10573 3.11203 3.12045 3.12608 3.13160 3.14491 3.15680 3.16074 3.16409 3.17559 3.19737 3.21226 3.27939 3.28112 3.28672 3.29431 3.30224 3.31046 3.31167 3.31915 3.32790 3.34969 3.51629 3.66519 3.67425 3.68827 3.69353 3.71322 3.71819 3.73793 3.75491 3.85120 3.87835 3.88970 3.89692 3.90936 3.91592 3.92231 3.93066 3.94317 3.95347 4.96105 4.96682 4.98190 4.98904 5.01165 5.01621 5.04240 5.06811 5.14061 5.36302 5.37200 5.37960 5.38479 5.42801 5.45322 5.46266 5.48336 5.59394 5.62654 5.63984 5.65719 5.66281 5.66499 5.68898 5.72617 5.73388 5.78069 49.84018 49.85421 49.88643 49.89474 49.90983 49.92068 49.92764 49.93311 49.95814 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 -0.649526 0.327765 0.330018 0.491447 0.387789 0.378658 -0.737502 0.387194 -0.686848 0.516237 0.354096 0.501328 -0.688461 0.307239 -0.705318 0.404649 -0.692217 0.351835 -0.752653 0.434643 0.337695 -0.745318 0.432427 0.343180 -0.787881 0.431816 0.405789 0.321919 1.00000 -1.7751 -0.0263 4.2051 4.5645 -10.7766 -49.7251 -45.3022 -14.3090 2.9598 6.3093 24.4914 -14.4572 -10.0342 -14.3090 2.9598 6.3093 -121.5489 18.4786 51.3934 -24.0136 -16.9055 -11.9233 23.0151 0.3871 -1.1125 8.2341 -528.8837 -800.7518 -469.2132 -256.8811 185.7853 -120.9616 87.1646 7.5790 12.7608 -335.9317 -334.6225 -191.4113 1.9716 -61.0748 5.9268 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ03 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF70 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7687588 RMSD=8.442e-09 Dipole=1.1345745,-0.9970756,-0.9713181 Quadrupole=-16.1199678,-4.1915886,20.3115564,-2.9264492,3.8928675,-4.7627098 PG=C01 [X(H19O9)] 0 0.213204288 1.2462196849 -4.1227814523 0 0.4195708387 2.1649918527 -4.3387546627 0 -0.3862912797 0.958890964 -4.8237671292 0 1.4446887383 1.4296792891 -0.0057719264 0 -1.6063777877 -1.4150214384 2.0303726167 0 0.5234557744 -1.834100946 -0.2047721708 0 0.0683151497 -1.188095384 2.6767763575 0 0.6366779237 -1.4916672201 1.9334235161 0 0.589554783 1.9784941659 0.0765965736 0 0.1976522574 1.7980812192 1.0020324826 0 0.4102470495 -1.6041557936 3.477552379 0 -0.0748162981 1.616293982 -0.6421758449 0 -2.4185432536 -1.5128634855 1.4896703597 0 -2.8771505839 -0.6673573546 1.5734921655 0 2.6956860605 0.4975292162 -0.1069931646 0 2.2962205481 -0.3982065896 -0.0014733674 0 1.3513799054 -1.8270815178 0.3300456124 0 1.7619943939 -2.6921905831 0.2074034059 0 -0.4059729133 1.4869661823 2.400996741 0 -0.2016803828 0.5416996933 2.5915814672 0 0.0499730525 1.9960637402 3.0836281789 0 -1.0863155639 -1.5727432095 -0.8908553405 0 -1.6608585941 -1.5988141029 -0.0871037889 0 -1.4364094961 -2.2362070804 -1.4986092466 0 -1.0011409703 1.0637379094 -1.6511802715 0 -0.5858603573 1.1291860287 -2.5405836363 0 -1.0658626913 0.1017523166 -1.4523453514 0 3.0576381974 0.517280288 -1.0022835505 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:.2132,1.2462,-4.1228;.4196,2.165,-4.3388;-.3863,.9589,-4.8238;1.4447,1.4297,-.0058;-1.6064,-1.415,2.0304;.5235,-1.8341,-.2048;.0683,-1.1881,2.6768;.6367,-1.4917,1.9334;.5896,1.9785,.0766;.1977,1.7981,1.002;.4102,-1.6042,3.4776;-.0748,1.6163,-.6422;-2.4185,-1.5129,1.4897;-2.8772,-.6674,1.5735;2.6957,.4975,-.107;2.2962,-.3982,-.0015;1.3514,-1.8271,.33;1.762,-2.6922,.2074;-.406,1.487,2.401;-.2017,.5417,2.5916;.05,1.9961,3.0836;-1.0863,-1.5727,-.8909;-1.6609,-1.5988,-.0871;-1.4364,-2.2362,-1.4986;-1.0011,1.0637,-1.6512;-.5859,1.1292,-2.5406;-1.0659,.1018,-1.4523;3.0576,.5173,-1.0023; 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/ CONF70 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 45 606.1652174144 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) -0.0247005763 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966113 0.000000 0.966092 1.529487 0.000000 4.301160 4.512903 5.175636 0.000000 6.946538 7.582001 7.355495 4.641898 0.000000 4.993539 5.752682 5.473898 3.397136 3.115717 0.000000 7.223633 7.783589 7.815009 3.992895 1.809400 2.987942 0.000000 6.659803 7.263505 7.260257 3.598281 2.246458 2.168401 0.983751 0.000000 4.279327 4.422556 5.099552 1.019429 4.489466 3.823535 4.130365 3.935994 0.000000 5.154465 5.357973 5.914826 1.645141 3.825707 3.841259 3.426185 3.447126 1.021062 0.000000 8.119639 8.677627 8.724425 4.733685 2.489353 3.691234 0.965021 1.564691 4.943079 4.212910 0.000000 3.512054 3.769640 4.244396 1.657930 4.321697 3.529090 4.347474 4.098702 1.043653 1.676516 5.251547 0.000000 6.785149 7.453325 7.078073 5.081286 0.980584 3.410233 2.774736 3.087352 4.820271 4.247896 3.458622 4.453027 0.000000 6.757189 7.337931 7.055068 5.056672 1.543569 4.010940 3.188130 3.627124 4.610778 3.982382 3.912802 4.239968 0.965519 0.000000 4.780147 5.086152 5.653264 1.563376 5.170487 3.188204 4.182557 3.515639 2.581231 3.026805 4.742286 3.035414 5.722443 5.936118 0.000000 4.901864 5.376226 5.682614 2.016505 4.515815 2.290375 3.572185 2.773727 2.927031 3.199171 4.137007 3.176559 5.069020 5.414492 0.986433 0.000000 5.528860 6.213100 6.110886 3.275358 3.436457 0.985666 2.749855 1.787211 3.889347 3.863219 3.292754 3.851764 3.956739 4.557586 2.720657 1.744796 0.000000 6.054777 6.786890 6.577097 4.139558 4.037364 1.562109 3.350918 2.384688 4.817367 4.820907 3.702015 4.760115 4.529008 5.242882 3.338403 2.364612 0.965432 0.000000 6.557516 6.823891 7.244064 3.036571 3.162257 4.322425 2.730743 3.190298 2.575949 1.555075 3.373458 3.063868 3.725578 3.381212 4.109658 4.077694 4.284862 5.193966 0.000000 6.763959 7.144970 7.429369 3.200825 2.473234 3.740300 1.752811 2.295778 3.002596 2.065097 2.400853 3.409990 3.217129 3.107485 3.959670 3.721138 3.624592 4.471954 0.985691 0.000000 7.247155 7.433499 7.987049 3.436629 3.935524 5.070298 3.210099 3.719067 3.055110 2.096198 3.639582 3.747187 4.576772 4.235844 4.407433 4.505109 4.887977 5.760505 0.965947 1.555832 0.000000 4.481144 5.303430 4.729376 4.025406 2.971349 1.769288 3.769499 3.309355 4.044229 4.073580 4.617756 3.354837 2.728611 3.178022 4.382237 3.689456 2.738183 3.251493 4.545435 4.169030 5.461140 0.000000 5.281385 6.047393 5.531940 4.338526 2.126136 2.200099 3.285995 3.061484 4.229455 4.022335 4.122655 3.627748 1.751482 2.259327 4.834722 4.136093 3.049541 3.605292 4.157815 3.726440 5.089561 0.988330 0.000000 4.662060 5.557125 4.729490 4.895714 3.627251 2.382598 4.560327 4.078098 4.934522 5.019846 5.345261 4.174827 3.227635 3.738293 5.146273 4.421786 3.359037 3.653517 5.489148 5.096173 6.412359 0.965461 1.564926 0.000000 2.759845 3.233301 3.233317 2.970415 4.479329 3.579659 4.994567 4.697013 2.520378 3.002649 5.950930 1.476985 4.302656 4.112738 4.046188 3.966284 4.220953 5.019587 4.117461 4.348872 4.938875 2.745247 3.157649 3.332022 0.000000 1.776387 2.305906 2.298207 3.261701 5.329924 3.932896 5.746180 5.327308 2.992082 3.689369 6.684411 2.025436 5.155783 5.040159 4.133993 4.133570 4.553343 5.259921 4.957780 5.179947 5.726039 3.205071 3.823241 3.624226 0.983758 0.000000 3.174436 3.846405 3.544431 3.187292 3.836937 2.798196 4.472104 4.111090 2.932615 3.240057 5.421523 1.983024 3.618312 3.609430 4.014456 3.695753 3.569367 4.307860 4.147592 4.158571 5.040691 1.766246 2.260493 2.367594 0.984449 1.571714 0.000000 4.284818 4.561402 5.163275 2.104071 5.889299 3.547830 5.037841 4.302940 3.064403 3.719846 5.619440 3.339129 6.349794 6.577211 0.965890 1.555472 3.190995 3.666434 4.951688 4.851765 5.284650 4.642517 5.251630 5.293817 4.146489 4.001984 4.168750 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:-4.2886,.5394,.0054;-4.8486,-.0469,-.5201;-4.7451,1.3907,-.0083;-.7372,-1.8788,-.1937;2.6029,1.3415,-.337;.3886,.6701,1.7495;2.8766,-.288,.4006;2.2194,-.3142,1.1322;-.7365,-1.5449,-1.1569;.2377,-1.4525,-1.4485;3.7156,-.5919,.7679;-1.173,-.5969,-1.1506;2.2564,2.2006,-.6584;2.0945,2.0672,-1.6009;-.6738,-2.3035,1.3095;-.1962,-1.5442,1.7198;.7602,-.1499,2.1508;.9002,.0441,3.0861;1.7258,-1.2833,-1.867;2.213,-.9908,-1.0616;2.1059,-2.1383,-2.1068;-.107,1.9975,.69;.7255,2.1874,.1924;-.3777,2.8299,1.0975;-1.7708,.7529,-1.1043;-2.6736,.6929,-.7183;-1.2313,1.2591,-.4548;-1.5579,-2.2956,1.6983; 0.8437042 0.5148341 0.4673824 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= 1.01D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 569 569 569 569 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.776234167269 -688.793093512165 -0.016859344897 -688.793156760626 -0.000063248460 -688.793168926593 -0.000012165967 -688.793175275453 -0.000006348860 -688.793175325131 -0.000000049678 -688.793175353836 -0.000000028705 -688.793175353865 -0.000000000029 -688.793175353960 -0.000000000095 -688.793175354 9 6.862990690340e+02 -2.826873857552e+03 8.456287879929e+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. PT2264.100S Tue Aug 1 13:17:56 2023 -19.17035 -19.14078 -19.13736 -19.13714 -19.13646 -19.13629 -19.13534 -19.12869 -19.12705 -1.07498 -1.03615 -1.03058 -1.02860 -1.02490 -1.01663 -1.01563 -1.00991 -1.00422 -0.57046 -0.56795 -0.55697 -0.54676 -0.54405 -0.54205 -0.54073 -0.53767 -0.53649 -0.53031 -0.44596 -0.43747 -0.43179 -0.41719 -0.41229 -0.40155 -0.40110 -0.39151 -0.38013 -0.34353 -0.33961 -0.33701 -0.33658 -0.33443 -0.33219 -0.32933 -0.32847 -0.00175 0.02568 0.04027 0.04329 0.05759 0.07002 0.08404 0.09119 0.10287 0.10411 0.11905 0.12572 0.13055 0.13248 0.13528 0.14401 0.14835 0.15162 0.15964 0.16271 0.17050 0.17595 0.18467 0.19279 0.19827 0.20905 0.21429 0.21837 0.22186 0.22796 0.22933 0.23493 0.23628 0.25209 0.26037 0.26147 0.26598 0.27053 0.27326 0.27441 0.27926 0.28777 0.29687 0.30201 0.30813 0.31652 0.32827 0.33717 0.34536 0.36818 0.39857 0.41893 0.42700 0.44272 0.45731 0.47522 0.48572 0.48656 0.49240 0.49832 0.50238 0.51423 0.51708 0.52685 0.53678 0.54341 0.54728 0.55116 0.56647 0.57012 0.57526 0.58552 0.58931 0.59531 0.60782 0.62082 0.62918 0.65006 0.66381 0.66663 0.68460 0.69512 0.70012 0.71583 0.73053 0.73694 0.74381 0.76817 0.77012 0.77844 0.79313 0.80743 0.81793 0.82719 0.84051 0.84474 0.85701 0.86151 0.86520 0.87058 0.87695 0.88605 0.89327 0.89914 0.90607 0.91317 0.91744 0.92498 0.93505 0.93982 0.94231 0.94872 0.96617 0.97421 0.98035 0.98087 0.98756 0.99451 1.00695 1.01377 1.01750 1.02492 1.03942 1.04103 1.04784 1.06114 1.06276 1.06986 1.07957 1.09064 1.10063 1.10961 1.11438 1.12752 1.13161 1.13655 1.15185 1.15983 1.16131 1.16799 1.17673 1.19145 1.19581 1.21232 1.21415 1.22170 1.23319 1.24201 1.25079 1.25409 1.27142 1.27944 1.29482 1.30950 1.32255 1.33170 1.34280 1.34549 1.36030 1.36625 1.37338 1.39239 1.40924 1.41837 1.44372 1.44825 1.45888 1.46428 1.49063 1.51086 1.52596 1.53586 1.55232 1.56130 1.56642 1.56682 1.58221 1.58404 1.60534 1.61544 1.63686 1.64773 1.67604 1.67900 1.69617 1.70521 1.71472 1.72532 1.74113 1.75952 1.77831 1.79492 1.82060 1.82862 1.85839 1.89381 1.91905 1.96643 1.99051 2.03475 2.07009 2.09233 2.17336 2.17998 2.21635 2.25067 2.25360 2.28931 2.31203 2.33954 2.35129 2.35713 2.67754 2.71026 2.71319 2.72669 2.73496 2.74461 2.76752 2.77653 2.79470 2.80742 2.81192 2.82514 2.86959 2.89293 2.89800 2.92999 2.97332 2.98795 3.01570 3.09974 3.12056 3.12276 3.13453 3.14477 3.15669 3.16732 3.17476 3.20041 3.21138 3.24315 3.24836 3.26820 3.28178 3.28593 3.30078 3.31988 3.34328 3.34535 3.35231 3.35854 3.36636 3.37239 3.38254 3.40028 3.40533 3.41631 3.43783 3.44396 3.45645 3.45681 3.46245 3.46835 3.48176 3.49045 3.51006 3.52155 3.53063 3.55061 3.55365 3.56135 3.58592 3.59609 3.60735 3.63108 3.67250 3.77739 3.79751 3.80965 3.82487 3.84964 3.88031 3.91670 3.94454 3.97981 4.00442 4.01579 4.02008 4.02736 4.02997 4.04923 4.08075 4.08362 4.11490 4.14120 4.14929 4.15689 4.17079 4.19223 4.20705 4.21530 4.22438 4.23613 4.25724 4.31714 4.32772 4.34347 4.35611 4.36106 4.39719 4.40869 4.43520 4.44591 4.55715 4.62465 4.63156 4.63676 4.64102 4.65514 4.65795 4.66631 4.72844 4.75971 4.80998 4.82708 4.84570 4.85857 4.86130 4.86914 4.88556 4.90201 4.93094 5.04270 5.05003 5.05857 5.07500 5.10824 5.11539 5.12594 5.14947 5.15264 5.16086 5.16846 5.17789 5.20522 5.21308 5.21921 5.23733 5.26672 5.27429 5.28263 5.29020 5.29714 5.30700 5.31923 5.32579 5.33409 5.35377 5.36292 5.37017 5.38193 5.38425 5.39734 5.42105 5.42371 5.43593 5.43922 5.44511 5.46192 5.46490 5.47901 5.49286 5.52640 5.54358 5.55148 5.55685 5.56918 5.57936 5.58023 5.58267 5.59120 5.59590 5.60310 5.60608 5.63920 5.64031 5.65590 5.68146 5.68970 5.70557 5.72240 5.73008 5.74380 5.77112 5.77637 5.79306 5.80987 5.82491 5.84940 5.89462 5.92334 5.94217 5.96669 6.72643 6.77223 6.91773 6.93126 6.94372 6.96026 6.97355 6.98278 6.98439 6.98914 6.99690 7.00829 7.02109 7.02783 7.03795 7.06559 7.08574 7.10992 7.17506 14.36796 14.37186 14.37705 14.38086 14.38289 14.38845 14.38989 14.39724 14.40249 14.40295 14.40649 14.40730 14.41744 14.42542 14.43438 14.43750 14.43940 14.44911 14.45959 14.46342 14.46525 14.47387 14.48223 14.49158 14.49606 14.50945 14.51546 14.63755 14.66370 14.66901 14.67511 14.67727 14.67898 14.68524 14.69907 14.84090 14.88716 15.04097 15.04539 15.04729 15.05045 15.05426 15.06106 15.06693 15.07073 49.95428 49.97556 50.01245 50.01667 50.02417 50.03480 50.05858 50.07225 50.08561 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 -0.627802 0.305688 0.308200 0.601360 0.440854 0.446280 -0.733254 0.437215 -0.884860 0.625991 0.307971 0.650158 -0.746636 0.288714 -0.801305 0.490183 -0.729471 0.303545 -0.825898 0.494155 0.311207 -0.785168 0.501077 0.305072 -0.978143 0.499777 0.500685 0.294405 1.00000 -1.7103 -0.0993 4.0452 4.3930 -11.3582 -48.9106 -44.8590 -13.7250 2.8655 6.2310 23.6844 -13.8680 -9.8164 -13.7250 2.8655 6.2310 -117.2026 17.7644 49.3517 -23.1816 -16.6761 -11.1103 22.5901 -0.0095 -1.0142 7.7409 -554.2139 -788.9034 -466.1287 -248.3527 181.4198 -115.1356 85.1745 7.8253 13.1953 -333.5187 -333.9614 -190.3931 2.6649 -60.3584 5.2800 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ03 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF70 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7931754 RMSD=4.473e-09 Dipole=1.1140131,-0.942978,-0.9256903 Quadrupole=-15.645368,-3.9635685,19.6089365,-2.7020649,3.7374498,-4.6019004 PG=C01 [X(H19O9)] 0 0.213204288 1.2462196849 -4.1227814523 0 0.4195708387 2.1649918527 -4.3387546627 0 -0.3862912797 0.958890964 -4.8237671292 0 1.4446887383 1.4296792891 -0.0057719264 0 -1.6063777877 -1.4150214384 2.0303726167 0 0.5234557744 -1.834100946 -0.2047721708 0 0.0683151497 -1.188095384 2.6767763575 0 0.6366779237 -1.4916672201 1.9334235161 0 0.589554783 1.9784941659 0.0765965736 0 0.1976522574 1.7980812192 1.0020324826 0 0.4102470495 -1.6041557936 3.477552379 0 -0.0748162981 1.616293982 -0.6421758449 0 -2.4185432536 -1.5128634855 1.4896703597 0 -2.8771505839 -0.6673573546 1.5734921655 0 2.6956860605 0.4975292162 -0.1069931646 0 2.2962205481 -0.3982065896 -0.0014733674 0 1.3513799054 -1.8270815178 0.3300456124 0 1.7619943939 -2.6921905831 0.2074034059 0 -0.4059729133 1.4869661823 2.400996741 0 -0.2016803828 0.5416996933 2.5915814672 0 0.0499730525 1.9960637402 3.0836281789 0 -1.0863155639 -1.5727432095 -0.8908553405 0 -1.6608585941 -1.5988141029 -0.0871037889 0 -1.4364094961 -2.2362070804 -1.4986092466 0 -1.0011409703 1.0637379094 -1.6511802715 0 -0.5858603573 1.1291860287 -2.5405836363 0 -1.0658626913 0.1017523166 -1.4523453514 0 3.0576381974 0.517280288 -1.0022835505