Gaussian 16 GINC-CIBELES06 LAMSABHI Optimization basicity/ CONF169 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3024,-.1843,.8729;-2.5655,.3552,.0864;-3.1171,-.375,1.3491;.7634,1.2745,1.3874;-.1378,-2.3159,-.1167;1.0484,-2.6794,1.8574;-2.8314,1.1551,-1.4007;-2.4991,2.0482,-1.266;1.5834,1.4685,.7863;2.2018,.648,.7869;-2.1194,.7073,-1.9004;1.2654,1.638,-.1821;-.9518,-2.131,-.6175;-1.4858,-1.5759,-.0186;-.3843,1.0146,2.2857;-1.1198,.5889,1.7784;1.3566,-2.621,.9459;1.7452,-3.4839,.7628;3.1105,-.5536,.7635;3.638,-.5504,1.5699;2.524,-1.3389,.8419;-.6294,-.1815,-2.3936;-.5204,-.5343,-3.2823;-.668,-.9602,-1.7781;.8309,1.9046,-1.5783;1.6207,1.9565,-2.1277;.3369,1.1144,-1.9064;-.7331,1.8662,2.5711; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228870/Gau-31892.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228870/" 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/ CONF169 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 1 2 4 4 5 5 6 7 7 9 9 10 11 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 14 16 7 9 15 13 17 17 8 11 10 12 19 22 25 14 24 16 28 18 21 20 21 23 24 27 26 27 0.9893 0.9628 1.8434 1.6782 1.7094 1.0351 1.4804 0.9735 1.8589 0.964 0.9624 0.9783 1.0274 1.0332 1.5068 1.8036 1.4863 0.9757 1.6728 0.9897 0.9635 0.9639 1.7371 0.9636 0.9833 0.9624 0.9933 1.6883 0.9635 0.988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 14 2 2 8 4 4 10 5 5 14 4 4 16 5 5 5 6 6 18 10 10 20 11 11 11 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 14 16 14 16 16 8 11 11 10 12 12 14 24 24 16 28 28 6 18 21 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 106.0356 98.3373 111.4161 117.6787 114.8758 107.2528 104.9964 96.716 104.1826 109.0745 109.3447 108.4664 104.4708 110.3608 96.9285 109.9139 107.7711 105.2485 107.0665 111.2521 112.6368 104.7361 108.4329 112.229 108.3281 106.0203 105.2185 121.7839 100.6549 90.8999 106.8055 118.8818 116.4346 107.7979 108.3429 105.2794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 9 13 9 7 9 1 1 17 13 22 1 9 13 9 7 9 1 1 17 13 22 2 4 5 10 11 12 14 16 21 24 27 2 4 5 10 11 12 14 16 21 24 27 7 15 17 19 22 25 13 15 19 22 25 7 15 17 19 22 25 13 15 19 22 25 9 5 4 5 4 1 6 6 4 2 6 9 5 4 5 4 1 6 6 4 2 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.7051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.4003 177.7977 179.8721 166.235 181.1805 183.3186 177.3557 174.778 170.2707 180.1068 172.097 178.6998 176.513 179.0528 174.2175 179.5798 194.5825 178.1768 182.2934 181.8135 185.375 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 3 3 14 14 16 16 2 2 3 3 16 16 2 2 3 3 14 14 2 2 2 8 8 8 10 10 12 12 4 4 12 12 4 4 10 10 14 14 14 24 24 24 5 5 5 14 14 14 5 5 6 6 18 18 11 11 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 19 19 19 19 19 19 25 25 25 25 25 25 8 11 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 611.5565809190 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.13D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 25 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00192 0.00226 0.00233 0.00279 0.00324 0.00372 0.00468 0.00549 0.00755 0.00779 0.00927 0.01016 0.01121 0.01669 0.01850 0.02054 0.02135 0.02540 0.02865 0.03015 0.03148 0.03374 0.03500 0.03743 0.03878 0.04092 0.04475 0.04684 0.04867 0.04952 0.05142 0.05320 0.05420 0.05713 0.05813 0.06092 0.06187 0.06228 0.06712 0.06993 0.07245 0.07444 0.07558 0.07922 0.08140 0.08416 0.08720 0.08961 0.09628 0.09821 0.09852 0.10259 0.11014 0.11208 0.11504 0.11650 0.12290 0.12564 0.39263 0.41202 0.41427 0.45394 0.47256 0.47726 0.48456 0.48837 0.49082 0.51211 0.51695 0.54556 0.54625 0.54699 0.54742 0.54793 0.54915 0.54970 0.55409 -1.19943608e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A58 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 1.86636 1.82422 3.46739 3.25324 3.31632 1.93731 2.89624 1.84616 3.48870 1.82727 1.82444 1.85425 1.93479 1.93702 2.90089 3.41624 2.89750 1.84969 3.25608 1.86810 1.82501 1.82724 3.32186 1.82531 1.86071 1.82311 1.87176 3.27176 1.82539 1.86494 1.85766 1.74829 1.91582 2.07998 2.03056 1.80876 1.92087 1.71449 1.83195 1.90353 1.91238 1.90005 1.84745 2.01438 1.72485 1.92406 1.92889 1.84878 1.93422 1.93425 1.85693 1.83489 1.95031 1.95508 1.93803 1.91607 1.84694 2.15007 1.78440 1.49083 1.86983 2.11834 2.01369 1.91679 1.90606 1.84744 3.01901 3.14918 3.16555 3.16013 2.97736 3.15061 3.28542 3.05362 3.08435 2.93600 3.10985 2.99668 3.09571 3.16341 3.10257 3.00217 3.12097 3.31657 3.07796 3.21440 3.13859 3.28039 1.92646 -2.47505 -2.19389 -0.31222 -0.34669 1.53498 2.43303 0.38131 -1.86419 2.36728 0.47539 -1.57633 -0.98687 1.10549 -3.12287 -1.03051 0.85183 2.94419 2.41601 0.34099 -1.66577 -1.92790 2.28026 0.27350 -1.55438 2.67979 0.53001 -1.51901 -1.46382 0.58291 2.72918 -1.50728 3.14001 -1.12007 -1.05544 0.96767 0.78974 2.81790 -1.34020 2.68725 -1.56777 0.55731 -2.28470 1.73967 -0.76361 -0.35615 -2.61496 1.16494 0.57867 2.67820 -1.52552 0.57400 2.68153 -1.50214 1.66618 -2.52636 -2.42477 -0.33413 -0.08429 2.00635 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00015 -0.00020 0.00025 0.00003 0.00003 0.00001 -0.00028 0.00001 0.00001 0.00004 0.00004 -0.00000 -0.00000 -0.00038 0.00010 -0.00000 -0.00005 0.00004 0.00001 0.00000 -0.00049 0.00001 0.00006 0.00000 0.00000 -0.00041 0.00001 0.00005 -0.00009 -0.00005 -0.00029 0.00003 0.00026 0.00005 -0.00050 -0.00011 -0.00003 -0.00015 -0.00025 -0.00006 -0.00005 -0.00006 0.00004 0.00026 0.00042 -0.00004 0.00036 0.00042 0.00001 0.00000 -0.00070 -0.00008 0.00000 0.00017 -0.00006 -0.00022 0.00031 -0.00025 0.00009 0.00004 0.00000 0.00028 0.00025 -0.00004 0.00006 -0.00015 -0.00012 -0.00013 0.00007 -0.00016 -0.00014 0.00016 0.00011 -0.00021 0.00000 0.00004 0.00008 -0.00001 -0.00015 -0.00000 -0.00000 0.00018 0.00011 -0.00019 0.00017 -0.00020 0.00020 0.00002 0.00018 0.00001 0.00018 0.00001 -0.00012 -0.00004 -0.00023 -0.00015 0.00020 0.00028 0.00003 0.00067 0.00025 0.00089 -0.00006 0.00058 0.00015 -0.00014 -0.00011 -0.00041 -0.00070 -0.00067 0.00041 0.00005 0.00004 -0.00033 -0.00030 -0.00025 0.00018 0.00023 -0.00017 0.00009 -0.00058 -0.00033 -0.00093 -0.00042 -0.00027 -0.00098 -0.00047 -0.00033 0.00023 0.00033 0.00003 0.00016 0.00027 -0.00004 0.00042 0.00046 0.00035 0.00039 0.00093 0.00098 0.00025 0.00067 -0.00018 0.00025 -0.00001 0.00042 0.00001 0.00000 0.00014 -0.00009 -0.00002 -0.00002 0.00002 0.00000 0.00015 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00005 0.00006 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00006 -0.00000 0.00002 -0.00000 0.00001 -0.00004 -0.00000 0.00001 0.00002 0.00001 -0.00007 -0.00006 -0.00001 0.00011 -0.00020 -0.00006 0.00005 0.00008 -0.00010 0.00010 0.00001 -0.00008 -0.00003 0.00011 -0.00003 0.00003 -0.00003 0.00020 0.00015 -0.00002 -0.00031 0.00000 0.00007 -0.00024 0.00003 -0.00012 -0.00000 0.00012 0.00001 -0.00004 0.00004 -0.00003 -0.00010 0.00008 -0.00002 0.00009 0.00013 0.00023 -0.00002 -0.00006 -0.00003 -0.00017 0.00004 0.00004 0.00005 0.00004 0.00012 -0.00005 0.00019 0.00002 -0.00015 0.00011 -0.00001 0.00009 -0.00006 0.00025 -0.00002 -0.00003 -0.00007 -0.00008 0.00004 0.00004 -0.00007 0.00005 -0.00005 0.00006 -0.00001 0.00011 -0.00031 -0.00024 -0.00032 -0.00024 -0.00029 -0.00022 0.00005 0.00010 0.00004 -0.00019 -0.00013 -0.00019 0.00005 -0.00001 0.00019 0.00013 0.00033 0.00023 0.00026 0.00016 -0.00045 -0.00040 -0.00034 -0.00028 -0.00017 -0.00012 0.00011 -0.00018 -0.00013 0.00010 0.00001 0.00013 0.00016 -0.00002 0.00010 0.00013 -0.00040 -0.00041 -0.00030 -0.00032 -0.00007 -0.00008 0.00025 0.00029 0.00013 0.00017 0.00024 0.00028 0.00002 0.00002 0.00030 -0.00030 0.00023 0.00001 0.00005 0.00001 -0.00014 0.00001 0.00002 0.00005 0.00001 -0.00001 0.00005 -0.00032 0.00009 -0.00001 -0.00007 0.00005 0.00001 0.00001 -0.00055 0.00001 0.00008 0.00000 0.00001 -0.00045 0.00001 0.00005 -0.00007 -0.00004 -0.00036 -0.00003 0.00025 0.00016 -0.00071 -0.00016 0.00002 -0.00008 -0.00035 0.00004 -0.00004 -0.00013 0.00001 0.00038 0.00039 -0.00001 0.00034 0.00062 0.00015 -0.00002 -0.00100 -0.00008 0.00007 -0.00007 -0.00003 -0.00034 0.00030 -0.00012 0.00010 -0.00001 0.00005 0.00026 0.00015 0.00003 0.00004 -0.00006 0.00001 0.00010 0.00005 -0.00021 -0.00017 -0.00001 0.00015 -0.00018 0.00005 0.00008 0.00019 -0.00006 0.00004 0.00002 -0.00016 0.00028 0.00010 -0.00010 0.00011 0.00005 0.00017 -0.00000 0.00011 -0.00007 0.00023 0.00005 -0.00018 0.00001 -0.00029 -0.00009 0.00019 0.00039 -0.00028 0.00044 -0.00007 0.00065 -0.00035 0.00036 0.00020 -0.00004 -0.00006 -0.00060 -0.00084 -0.00086 0.00046 0.00004 0.00022 -0.00020 0.00003 -0.00001 0.00044 0.00039 -0.00062 -0.00031 -0.00092 -0.00061 -0.00110 -0.00054 -0.00017 -0.00116 -0.00060 -0.00023 0.00024 0.00047 0.00019 0.00014 0.00037 0.00009 0.00002 0.00005 0.00004 0.00007 0.00086 0.00089 0.00049 0.00096 -0.00005 0.00042 0.00023 0.00069 1.86638 1.82424 3.46768 3.25294 3.31655 1.93731 2.89629 1.84618 3.48856 1.82728 1.82446 1.85430 1.93480 1.93701 2.90094 3.41592 2.89760 1.84968 3.25601 1.86816 1.82502 1.82724 3.32131 1.82532 1.86080 1.82311 1.87177 3.27131 1.82540 1.86499 1.85759 1.74825 1.91546 2.07995 2.03081 1.80892 1.92016 1.71432 1.83198 1.90346 1.91203 1.90009 1.84741 2.01425 1.72486 1.92444 1.92929 1.84877 1.93455 1.93487 1.85708 1.83487 1.94930 1.95500 1.93810 1.91599 1.84691 2.14972 1.78470 1.49071 1.86994 2.11833 2.01374 1.91705 1.90621 1.84747 3.01905 3.14911 3.16556 3.16023 2.97741 3.15039 3.28525 3.05361 3.08449 2.93582 3.10991 2.99676 3.09591 3.16335 3.10261 3.00219 3.12081 3.31686 3.07805 3.21429 3.13869 3.28044 1.92664 -2.47505 -2.19378 -0.31229 -0.34646 1.53503 2.43284 0.38132 -1.86447 2.36719 0.47558 -1.57594 -0.98715 1.10592 -3.12294 -1.02987 0.85147 2.94455 2.41621 0.34095 -1.66583 -1.92850 2.27943 0.27264 -1.55392 2.67983 0.53023 -1.51921 -1.46378 0.58289 2.72962 -1.50689 3.13939 -1.12038 -1.05636 0.96706 0.78864 2.81736 -1.34037 2.68609 -1.56838 0.55708 -2.28446 1.74014 -0.76342 -0.35600 -2.61458 1.16504 0.57870 2.67825 -1.52548 0.57407 2.68239 -1.50125 1.66668 -2.52540 -2.42482 -0.33371 -0.08406 2.00704 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.001680 0.000377 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.964335e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 4 5 5 6 7 7 9 9 10 11 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 14 16 7 9 15 13 17 17 8 11 10 12 19 22 25 14 24 16 28 18 21 20 21 23 24 27 26 27 0.9876 0.9653 1.8349 1.7215 1.7549 1.0252 1.5326 0.9769 1.8461 0.9669 0.9655 0.9812 1.0238 1.025 1.5351 1.8078 1.5333 0.9788 1.723 0.9886 0.9658 0.9669 1.7579 0.9659 0.9846 0.9647 0.9905 1.7313 0.966 0.9869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 14 2 2 8 4 4 10 5 5 14 4 4 16 5 5 5 6 6 18 10 10 20 11 11 11 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 14 16 14 16 16 8 11 11 10 12 12 14 24 24 16 28 28 6 18 21 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 106.4363 100.1698 109.7684 119.1744 116.3425 103.6344 110.0575 98.233 104.9631 109.0645 109.5714 108.8648 105.8511 115.4156 98.8265 110.2406 110.5173 105.9275 110.8226 110.8242 106.3942 105.1315 111.7443 112.0176 111.041 109.7825 105.8218 123.1898 102.2385 85.4185 107.1335 121.3717 115.3761 109.8241 109.2092 105.8502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 9 13 9 7 9 1 1 17 13 22 1 9 13 9 7 9 1 1 17 13 2 4 5 10 11 12 14 16 21 24 27 2 4 5 10 11 12 14 16 21 24 7 15 17 19 22 25 13 15 19 22 25 7 15 17 19 22 25 13 15 19 22 9 5 4 5 4 1 6 6 4 2 6 9 5 4 5 4 1 6 6 4 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.9764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.4345 181.3726 181.0622 170.5901 180.5164 188.2407 174.9595 176.72 168.2201 178.1815 171.6969 177.3711 181.2503 177.7644 172.0116 178.8183 190.0257 176.3539 184.1714 179.8278 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 3 3 14 14 16 16 2 2 3 3 16 16 2 2 3 3 14 14 2 2 2 8 8 8 10 10 12 12 4 4 12 12 4 4 10 10 14 14 14 24 24 24 5 5 5 14 14 14 5 5 6 6 18 18 11 11 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 19 19 19 19 19 19 25 25 25 25 25 8 11 8 11 8 11 5 24 5 24 5 24 4 28 4 28 4 28 23 24 27 23 24 27 16 28 16 28 20 21 20 21 26 27 26 27 6 18 21 6 18 21 11 23 27 11 23 27 10 20 10 20 10 20 12 26 12 26 12 110.3783 -141.8101 -125.7006 -17.8889 -19.8637 87.948 139.4021 21.8475 -106.8101 135.6353 27.2377 -90.3169 -56.5436 63.3398 -178.9273 -59.044 48.806 168.6894 138.4274 19.5374 -95.4414 -110.4606 130.6494 15.6706 -89.0593 153.5405 30.3673 -87.033 -83.8705 33.3981 156.3707 -86.3606 179.9094 -64.1753 -60.4721 55.4432 45.2485 161.4535 -76.788 153.9682 -89.8269 31.9316 -130.9038 99.6759 -43.7518 -20.4056 -149.8259 66.7464 33.1556 153.4493 -87.4061 32.8877 153.6402 -86.0661 95.4652 -144.7499 -138.9292 -19.1443 -4.8295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0247826483 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3024,-.1843,.8729;-2.5655,.3552,.0864;-3.1171,-.375,1.3491;.7634,1.2745,1.3874;-.1378,-2.3159,-.1167;1.0484,-2.6794,1.8574;-2.8314,1.1551,-1.4007;-2.4991,2.0481,-1.266;1.5834,1.4685,.7863;2.2018,.648,.7869;-2.1194,.7073,-1.9004;1.2654,1.638,-.1821;-.9519,-2.131,-.6175;-1.4858,-1.5759,-.0186;-.3843,1.0146,2.2857;-1.1198,.5889,1.7784;1.3566,-2.621,.9459;1.7452,-3.4839,.7628;3.1105,-.5536,.7635;3.638,-.5504,1.5699;2.524,-1.3389,.8419;-.6294,-.1815,-2.3936;-.5205,-.5343,-3.2823;-.668,-.9602,-1.7782;.8309,1.9046,-1.5783;1.6207,1.9565,-2.1277;.3369,1.1144,-1.9064;-.7331,1.8662,2.5711; 0.000000 0.989328 0.000000 0.962799 1.559484 0.000000 3.433921 3.690399 4.216715 0.000000 3.195055 3.615145 3.846028 3.995711 0.000000 4.292151 5.040342 4.787470 3.991959 2.331641 0.000000 2.691251 1.709386 3.159804 4.550844 4.577263 6.353827 0.000000 3.097932 2.167835 3.618351 4.275852 5.093265 6.685077 0.962372 0.000000 4.223552 4.352262 5.080355 1.035089 4.254363 4.317278 4.936713 4.605914 0.000000 4.581205 4.827298 5.445470 1.679923 3.882625 3.680776 5.511356 5.317221 1.027441 0.000000 2.918793 2.066465 3.567375 4.409304 4.030829 5.968725 0.978326 1.531225 4.637697 5.088944 0.000000 4.142783 4.048843 5.059956 1.687449 4.195982 4.779804 4.301371 3.938863 1.033220 1.672028 3.908410 0.000000 2.799086 3.046352 3.411676 4.308070 0.973472 3.229111 3.865765 4.503309 4.621098 4.431762 3.326355 4.394423 0.000000 1.843423 2.214919 2.444191 3.893694 1.540850 3.340542 3.343520 3.964439 4.397310 4.380960 3.025822 4.233795 0.975655 0.000000 2.666956 3.166927 3.205723 1.480416 4.113989 3.985208 4.426928 4.260898 2.515169 3.011419 4.541881 3.033170 4.318102 3.637896 0.000000 1.678198 2.237765 2.258912 2.041896 3.604642 3.922839 3.654734 3.646997 3.010857 3.466896 3.814063 3.260890 3.628560 2.837187 0.989736 0.000000 4.396697 4.997883 5.022043 3.965128 1.858896 0.963979 6.107731 6.446711 4.098951 3.380288 5.591191 4.406801 2.830776 3.178292 4.247794 4.138692 0.000000 5.223305 5.811903 5.800992 4.898692 2.384050 1.526820 6.866307 7.261835 4.955149 4.157157 6.292371 5.230383 3.318119 3.832821 5.204934 5.082073 0.963946 0.000000 5.426596 5.788023 6.257659 3.039838 3.798943 3.157207 6.550548 6.508170 2.534142 1.506781 6.003200 3.016930 4.571454 4.773146 4.121940 4.497877 2.717304 3.232733 0.000000 5.992318 6.442330 6.760977 3.409840 4.496490 3.364729 7.320237 7.242848 2.985222 2.027831 6.839033 3.672560 5.324463 5.461529 4.374968 4.896702 3.143541 3.583249 0.963613 0.000000 4.962727 5.416999 5.745362 3.198111 2.993124 2.237367 6.319003 6.414647 2.961397 2.013687 5.767896 3.390396 3.852149 4.107970 4.010308 4.227427 1.737121 2.283360 0.983257 1.546859 0.000000 3.669925 3.191615 4.498189 4.284380 3.159305 5.208224 2.760566 3.120665 4.210765 4.338088 1.803642 3.433891 2.656828 2.884131 4.835974 4.270776 4.587772 5.148541 4.908458 5.835782 4.663923 0.000000 4.534640 4.039943 5.312046 5.169730 3.652530 5.786118 3.425591 3.827492 4.999037 5.036481 2.451071 4.185591 3.136288 3.559264 5.781027 5.218373 5.074946 5.495068 5.436227 6.390352 5.188909 0.962357 0.000000 3.209581 2.967729 4.015069 4.130834 2.208874 4.372508 3.049166 3.558927 4.188509 4.171457 2.214102 3.610539 1.672815 2.035676 4.527219 3.905535 3.778550 4.318414 4.571892 5.469799 4.146895 0.993295 1.570196 0.000000 4.493198 4.087409 5.417831 3.032631 4.570208 5.732743 3.742386 3.347690 2.519413 3.008680 3.200236 1.486339 4.515204 4.462462 4.147179 4.099233 5.208561 5.945802 4.089450 4.880359 4.386842 2.673774 3.267708 3.239395 0.000000 5.383013 4.999027 6.322261 3.681856 5.038795 6.140056 4.581674 4.209964 2.954769 3.247212 3.949753 2.003258 5.060249 5.155245 4.938143 4.963714 5.520015 6.161850 4.108455 4.901665 4.527054 3.115265 3.481614 3.723894 0.963515 0.000000 4.046838 3.601593 4.974655 3.325213 3.898079 5.391258 3.208649 3.053712 2.988274 3.308938 2.489821 2.027225 3.722171 3.758176 4.254912 3.997049 4.809249 5.500215 4.195694 5.074810 4.284335 1.688323 2.312165 2.308721 0.988003 1.551206 0.000000 3.090487 3.437214 3.492818 1.997640 5.006851 4.934110 4.547923 4.227885 2.951229 3.644284 4.822771 3.409697 5.117880 4.372795 0.963463 1.552233 5.209907 6.167334 4.888398 5.093972 4.885922 5.371374 6.330040 5.187381 4.434484 5.256136 4.664586 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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3.87459 3.88634 3.90024 3.90599 3.91616 3.92475 3.92912 3.93819 3.94997 3.96498 4.95190 4.97628 4.98739 5.01723 5.02435 5.02621 5.05520 5.06119 5.14113 5.35590 5.37343 5.38854 5.39863 5.43792 5.44525 5.47165 5.49233 5.60274 5.64426 5.65511 5.66158 5.66764 5.67679 5.69491 5.74468 5.80535 5.82430 49.85751 49.87709 49.89422 49.89593 49.90953 49.91489 49.92903 49.93720 49.96723 1-A. -5.3195 0.8509 1.3864 5.5626 -35.8508 -46.1268 -36.2887 -14.2615 3.0138 4.7522 3.5713 -6.7047 3.1334 -14.2615 3.0138 4.7522 -127.9811 14.1335 -4.5627 -35.5697 33.4290 15.3280 36.1916 -11.7043 4.1564 12.8670 -1214.8112 -794.8517 -451.5325 -124.5026 -18.1878 -108.8636 76.0613 5.8045 -2.7525 -242.2392 -299.6282 -174.4741 -20.4863 58.2276 -3.7311 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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4.714772 5.116417 4.910765 5.860857 4.714614 0.000000 4.620960 4.124871 5.371048 5.255761 3.776248 5.982430 3.440595 3.891960 5.072878 5.091620 2.471501 4.273937 3.205236 3.634169 5.908707 5.363994 5.180491 5.424506 5.473982 6.438659 5.260260 0.964748 0.000000 3.309215 3.063241 4.098105 4.166138 2.316940 4.584208 3.079573 3.637486 4.188476 4.141529 2.237935 3.618338 1.723045 2.108206 4.623463 4.036281 3.880990 4.285108 4.527094 5.455773 4.153713 0.990492 1.573161 0.000000 4.550302 4.116225 5.479157 3.058862 4.633423 6.081818 3.623177 3.265700 2.558163 3.056462 3.070415 1.533293 4.490422 4.421990 4.220753 4.183871 5.409627 6.008714 4.153651 4.953872 4.504924 2.712375 3.348571 3.249284 0.000000 5.472962 5.050598 6.411720 3.734115 5.178004 6.524385 4.465650 4.105899 3.025002 3.362660 3.836299 2.070901 5.108705 5.176622 5.035858 5.076669 5.781091 6.277793 4.259559 5.037195 4.727411 3.186273 3.607466 3.784360 0.965955 0.000000 4.156230 3.687331 5.080342 3.388031 4.003311 5.733255 3.144475 3.037044 3.036302 3.350667 2.401176 2.078617 3.742941 3.777775 4.377330 4.140855 5.009501 5.546770 4.240884 5.134280 4.391795 1.731341 2.380623 2.334195 0.986882 1.558119 0.000000 3.163379 3.501625 3.592535 2.078258 5.057696 5.447959 4.596169 4.338839 3.036216 3.699502 4.880880 3.510528 5.107586 4.334141 0.965753 1.560098 5.513078 6.475141 4.962890 5.224228 5.024035 5.550743 6.514699 5.332323 4.565241 5.389997 4.843637 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.15D-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 -2.09283404e+00 3.34764539e-01 5.45439847e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.000990921 -0.001279971 -0.000709815 -0.000655807 0.000024042 -0.000435858 -0.002068685 -0.000784506 0.001766420 0.002138824 0.000533858 -0.001619020 0.002901335 -0.001379985 0.001879703 -0.001401901 0.000103213 0.003091993 -0.002408643 -0.000695983 0.000189878 0.000252881 0.003831208 0.000226967 0.000097264 0.000469696 0.000116851 -0.001364159 0.001857903 0.000190617 0.002651864 -0.001325590 -0.001546694 0.001015026 -0.000489606 0.002114482 -0.000635692 -0.001539886 -0.001583411 -0.001904215 0.001939925 0.001982037 0.000126365 -0.000976749 0.001699093 -0.001279434 -0.001021363 -0.000563929 -0.000547350 0.001614518 -0.002013460 0.001431997 -0.002613409 -0.001318409 0.001380359 0.000134120 -0.001488507 0.002255781 -0.000001426 0.001906129 -0.001295177 -0.001961233 -0.000033367 -0.000921887 0.000971590 0.000516587 0.000350585 -0.000788127 -0.002581435 -0.000005443 -0.000524204 -0.000481453 -0.001262613 0.001625749 -0.000466442 0.002287451 0.001003634 -0.001694752 -0.001386704 -0.001087241 -0.000891440 -0.000742944 0.002359825 0.001747236 0.003831208 0.001481229 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.768514252021 -688.768515041836 -0.000000789815 -688.768515039163 0.000000002673 -688.768515052516 -0.000000013353 -688.768515052676 -0.000000000160 -688.768515052672 0.000000000005 -688.768515053 6 6.863557956213e+02 -2.824928708544e+03 8.446570266441e+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) PT12231.900S Tue Aug 1 12:19:48 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 -0.768523 0.442047 0.337321 0.522885 0.403253 0.316418 -0.677535 0.304469 -0.759391 0.527119 0.383022 0.540174 -0.753113 0.364440 -0.766256 0.475874 -0.624760 0.333998 -0.758593 0.337237 0.454420 -0.771622 0.344461 0.422434 -0.762118 0.332632 0.464310 0.335397 1.00000 -19.17282 -19.15090 -19.13881 -19.13762 -19.13675 -19.13456 -19.13272 -19.12820 -19.11729 -1.07746 -1.04091 -1.03305 -1.03025 -1.02333 -1.01777 -1.01547 -1.01071 -0.99831 -0.57614 -0.57504 -0.55271 -0.55081 -0.54722 -0.54680 -0.54499 -0.53965 -0.53203 -0.52697 -0.44838 -0.43353 -0.43053 -0.42499 -0.41018 -0.39799 -0.39692 -0.39422 -0.37439 -0.34484 -0.34292 -0.33834 -0.33748 -0.33255 -0.33151 -0.32807 -0.32082 -0.00184 0.02585 0.04057 0.04609 0.06712 0.07185 0.07774 0.09695 0.10297 0.11171 0.12099 0.12522 0.12744 0.13130 0.13698 0.14078 0.14742 0.15990 0.16176 0.17390 0.17662 0.17781 0.18652 0.19096 0.20271 0.21068 0.21456 0.21707 0.22280 0.22778 0.22957 0.24488 0.24672 0.25761 0.26525 0.26781 0.27091 0.27688 0.28127 0.28400 0.28617 0.29495 0.30838 0.31183 0.31461 0.32316 0.32860 0.33678 0.35219 0.36017 0.40634 0.41491 0.44462 0.45985 0.46999 0.49166 0.50360 0.50913 0.51626 0.52907 0.53204 0.55127 0.55887 0.56264 0.57292 0.59317 0.59824 0.60696 0.62484 0.63083 0.63842 0.64267 0.66634 0.67087 0.92490 0.92609 0.94405 0.96096 0.96348 0.96735 0.96967 0.98954 0.99848 1.00698 1.00896 1.01670 1.02783 1.04027 1.05505 1.05885 1.06401 1.07003 1.07910 1.08813 1.09481 1.09931 1.10595 1.11836 1.13647 1.13709 1.15996 1.18705 1.21829 1.22467 1.25768 1.27399 1.27565 1.28342 1.29162 1.29926 1.30979 1.31478 1.32932 1.34576 1.34683 1.36051 1.37310 1.38763 1.39436 1.41368 1.42952 1.44395 1.45147 1.46069 1.48590 1.51747 1.52761 1.54534 1.57444 1.58539 1.59502 1.60683 1.61179 1.61825 1.63963 1.66589 1.67954 1.69499 1.71806 1.72788 1.72865 1.76167 1.78121 1.81046 1.83359 1.88122 1.89318 1.96781 2.01040 2.01377 2.01842 2.02680 2.04772 2.05195 2.08408 2.14996 2.21905 2.23544 2.26588 2.28121 2.30562 2.31100 2.34548 2.37334 2.39531 2.41256 2.44311 2.53788 2.55096 2.55950 2.57201 2.59774 2.60413 2.60952 2.63903 2.68525 2.70080 2.71464 2.71913 2.73767 2.76337 2.77298 2.79448 2.80363 2.83134 2.83989 3.07525 3.08188 3.09130 3.09533 3.10444 3.11153 3.12546 3.12987 3.14239 3.15404 3.15726 3.16465 3.16816 3.17343 3.20587 3.22636 3.27860 3.28279 3.28413 3.28602 3.29717 3.30832 3.31207 3.31513 3.32689 3.34617 3.54470 3.67088 3.67999 3.68582 3.69425 3.71013 3.72871 3.73431 3.74691 3.85522 3.86704 3.88855 3.89768 3.90863 3.91429 3.91702 3.92827 3.94527 3.95119 4.95520 4.97131 4.98533 5.01356 5.01761 5.02673 5.04929 5.05312 5.11440 5.36234 5.37023 5.37564 5.39171 5.41943 5.43094 5.46739 5.47279 5.59490 5.63352 5.64344 5.65052 5.65520 5.67145 5.68864 5.74578 5.76549 5.76983 49.84914 49.87058 49.88559 49.89146 49.90228 49.90846 49.92189 49.92617 49.95689 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 -0.752888 0.431071 0.338468 0.517974 0.412057 0.321679 -0.687943 0.307546 -0.720594 0.527982 0.385883 0.532455 -0.772121 0.371717 -0.760285 0.456967 -0.629613 0.327444 -0.764949 0.339670 0.456649 -0.756466 0.348032 0.408004 -0.755599 0.335541 0.445986 0.335329 1.00000 -2.21365418e+00 -1.59590734e-02 3.58431197e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6265 -0.0406 0.9110 5.7000 -30.0574 -45.8428 -34.2022 -13.8834 3.3079 3.2991 6.6434 -9.1420 2.4986 -13.8834 3.3079 3.2991 -142.9759 1.9694 -8.7073 -33.7635 32.1002 14.6517 37.8978 -6.0790 3.8022 12.3207 -1118.9920 -825.5949 -460.1943 -154.9838 3.7519 -94.3357 76.6597 12.7894 -15.9784 -222.2499 -296.9892 -159.1872 -25.3501 42.4824 -4.6485 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7685151 4.951E-9 1.154E-5 -3.1809001,1.6474862,1.5334139,-10.5719883,-2.4106724,-5.5189592 C01 [X(H19O9)] 1.6969729 -0.7210082 1.2764884 0.000006256 -0.000003670 0.000009633 0.000004749 0.000020741 -0.000002907 -0.000005021 -0.000001549 -0.000002760 0.000003654 0.000012621 -0.000016031 -0.000007992 0.000012493 0.000004710 0.000015534 0.000012242 0.000014904 -0.000004960 0.000001036 -0.000012160 0.000000284 -0.000000022 0.000003365 0.000025773 -0.000019925 -0.000005262 -0.000011527 -0.000005465 0.000000473 0.000002661 -0.000005252 -0.000006641 -0.000020467 0.000005127 0.000012390 -0.000004200 0.000004810 0.000004961 0.000007135 -0.000014076 -0.000003645 0.000002860 0.000005699 -0.000004668 -0.000021937 0.000001221 -0.000011816 -0.000015344 -0.000007953 -0.000028456 0.000010485 -0.000001983 0.000021477 0.000031977 0.000020856 0.000006245 0.000002033 -0.000004135 0.000001940 -0.000034646 -0.000011386 0.000019868 0.000011830 -0.000007595 -0.000005275 -0.000007323 -0.000001279 -0.000001086 0.000005982 -0.000005827 0.000013249 0.000003566 0.000001047 -0.000015059 0.000002674 0.000003002 0.000001443 -0.000003930 -0.000017802 0.000004982 -0.000000106 0.000007025 -0.000003873 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3771,-.1521,.8948;-2.6139,.3865,.1015;-3.2078,-.366,1.3376;.7277,1.344,1.3762;-.0887,-2.3141,.0244;1.2308,-3.045,1.8511;-2.7579,1.2179,-1.4372;-2.4569,2.1311,-1.3496;1.5475,1.4909,.7784;2.1358,.6533,.8058;-2.0345,.7573,-1.914;1.2439,1.6513,-.1874;-.8889,-2.08,-.4849;-1.416,-1.4969,.0984;-.454,1.1075,2.323;-1.2027,.6833,1.8363;1.4405,-2.7915,.9419;1.8467,-3.5758,.5484;3.0507,-.5793,.7971;3.6458,-.5748,1.5578;2.5092,-1.3969,.8846;-.6232,-.2405,-2.4438;-.5524,-.63,-3.3236;-.6389,-.988,-1.7941;.7906,1.9251,-1.6263;1.5613,2.0653,-2.1915;.3376,1.1238,-1.9821;-.7956,1.9478,2.6545; Gaussian 16 GINC-CIBELES06 LAMSABHI Optimization basicity/ CONF169 water EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3771,-.1521,.8948;-2.6139,.3865,.1015;-3.2078,-.366,1.3376;.7277,1.344,1.3762;-.0887,-2.3141,.0244;1.2308,-3.045,1.8511;-2.7579,1.2179,-1.4372;-2.4569,2.1311,-1.3496;1.5475,1.4909,.7784;2.1358,.6533,.8058;-2.0345,.7573,-1.914;1.2439,1.6513,-.1874;-.8889,-2.08,-.4849;-1.416,-1.4969,.0984;-.454,1.1075,2.323;-1.2027,.6833,1.8363;1.4405,-2.7915,.9419;1.8467,-3.5758,.5484;3.0507,-.5793,.7971;3.6458,-.5748,1.5578;2.5092,-1.3969,.8847;-.6232,-.2405,-2.4438;-.5524,-.63,-3.3236;-.6389,-.988,-1.7941;.7906,1.9251,-1.6263;1.5613,2.0653,-2.1915;.3376,1.1238,-1.9821;-.7956,1.9478,2.6545; Optimization basicity/ CONF169 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/CONF169/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 1 2 4 4 5 5 6 7 7 9 9 10 11 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 14 16 7 9 15 13 17 17 8 11 10 12 19 22 25 14 24 16 28 18 21 20 21 23 24 27 26 27 0.9876 0.9653 1.8349 1.7215 1.7549 1.0252 1.5326 0.9769 1.8461 0.9669 0.9655 0.9812 1.0238 1.025 1.5351 1.8078 1.5333 0.9788 1.723 0.9886 0.9658 0.9669 1.7579 0.9659 0.9846 0.9647 0.9905 1.7313 0.966 0.9869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 14 2 2 8 4 4 10 5 5 14 4 4 16 5 5 5 6 6 18 10 10 20 11 11 11 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 14 16 14 16 16 8 11 11 10 12 12 14 24 24 16 28 28 6 18 21 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 106.4363 100.1698 109.7684 119.1744 116.3425 103.6344 110.0575 98.233 104.9631 109.0645 109.5714 108.8648 105.8511 115.4156 98.8265 110.2406 110.5173 105.9275 110.8226 110.8242 106.3942 105.1315 111.7443 112.0176 111.041 109.7825 105.8218 123.1898 102.2385 85.4185 107.1335 121.3717 115.3761 109.8241 109.2092 105.8502 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 9 13 9 7 9 1 1 17 13 22 1 9 13 9 7 9 1 1 17 13 22 2 4 5 10 11 12 14 16 21 24 27 2 4 5 10 11 12 14 16 21 24 27 7 15 17 19 22 25 13 15 19 22 25 7 15 17 19 22 25 13 15 19 22 25 9 5 4 5 4 1 6 6 4 2 6 9 5 4 5 4 1 6 6 4 2 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.9764 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.4345 181.3726 181.0622 170.5901 180.5164 188.2407 174.9595 176.72 168.2201 178.1815 171.6969 177.3711 181.2503 177.7644 172.0116 178.8183 190.0257 176.3539 184.1714 179.8278 187.9528 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 3 3 14 14 16 16 2 2 3 3 16 16 2 2 3 3 14 14 2 2 2 8 8 8 10 10 12 12 4 4 12 12 4 4 10 10 14 14 14 24 24 24 5 5 5 14 14 14 5 5 6 6 18 18 11 11 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 19 19 19 19 19 19 25 25 25 25 25 25 8 11 8 11 8 11 5 24 5 24 5 24 4 28 4 28 4 28 23 24 27 23 24 27 16 28 16 28 20 21 20 21 26 27 26 27 6 18 21 6 18 21 11 23 27 11 23 27 10 20 10 20 10 20 12 26 12 26 12 26 110.3783 -141.8101 -125.7006 -17.8889 -19.8637 87.948 139.4021 21.8475 -106.8101 135.6353 27.2377 -90.3169 -56.5436 63.3398 -178.9273 -59.044 48.806 168.6894 138.4274 19.5374 -95.4414 -110.4606 130.6494 15.6706 -89.0593 153.5405 30.3673 -87.033 -83.8705 33.3981 156.3707 -86.3606 179.9094 -64.1753 -60.4721 55.4432 45.2485 161.4535 -76.788 153.9682 -89.8269 31.9316 -130.9038 99.6759 -43.7518 -20.4056 -149.8259 66.7464 33.1556 153.4493 -87.4061 32.8877 153.6402 -86.0661 95.4652 -144.7499 -138.9292 -19.1443 -4.8295 114.9554 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00052 0.00068 0.00095 0.00135 0.00149 0.00173 0.00231 0.00272 0.00295 0.00356 0.00374 0.00462 0.00479 0.00532 0.00556 0.00630 0.00660 0.00751 0.00783 0.00821 0.00887 0.00903 0.00929 0.01033 0.01113 0.01132 0.01212 0.01250 0.01278 0.01354 0.01374 0.01396 0.01552 0.01601 0.01672 0.01794 0.01839 0.01880 0.01965 0.01971 0.02080 0.02157 0.02235 0.02880 0.03084 0.03156 0.03279 0.03679 0.04326 0.04521 0.04685 0.05162 0.05323 0.06177 0.06272 0.06780 0.06938 0.07128 0.33978 0.34239 0.35176 0.40052 0.42843 0.43144 0.43623 0.44264 0.45333 0.46505 0.47455 0.51959 0.52313 0.52385 0.52456 0.52475 0.52612 0.52653 0.52832 Angle between quadratic step and forces= 59.28 degrees. 1 2 3 0.00106307 0.00000110 0.00000000 0.00000118 0.00000069 0.00000069 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 A58 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 1.86636 1.82422 3.46739 3.25324 3.31632 1.93731 2.89624 1.84616 3.48870 1.82727 1.82444 1.85425 1.93479 1.93702 2.90089 3.41624 2.89750 1.84969 3.25608 1.86810 1.82501 1.82724 3.32186 1.82531 1.86071 1.82311 1.87176 3.27176 1.82539 1.86494 1.85766 1.74829 1.91582 2.07998 2.03056 1.80876 1.92087 1.71449 1.83195 1.90353 1.91238 1.90005 1.84745 2.01438 1.72485 1.92406 1.92889 1.84878 1.93422 1.93425 1.85693 1.83489 1.95031 1.95508 1.93803 1.91607 1.84694 2.15007 1.78440 1.49083 1.86983 2.11834 2.01369 1.91679 1.90606 1.84744 3.01901 3.14918 3.16555 3.16013 2.97736 3.15061 3.28542 3.05362 3.08435 2.93600 3.10985 2.99668 3.09571 3.16341 3.10257 3.00217 3.12097 3.31657 3.07796 3.21440 3.13859 3.28039 1.92646 -2.47505 -2.19389 -0.31222 -0.34669 1.53498 2.43303 0.38131 -1.86419 2.36728 0.47539 -1.57633 -0.98687 1.10549 -3.12287 -1.03051 0.85183 2.94419 2.41601 0.34099 -1.66577 -1.92790 2.28026 0.27350 -1.55438 2.67979 0.53001 -1.51901 -1.46382 0.58291 2.72918 -1.50728 3.14001 -1.12007 -1.05544 0.96767 0.78974 2.81790 -1.34020 2.68725 -1.56777 0.55731 -2.28470 1.73967 -0.76361 -0.35615 -2.61496 1.16494 0.57867 2.67820 -1.52552 0.57400 2.68153 -1.50214 1.66618 -2.52636 -2.42477 -0.33413 -0.08429 2.00635 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00041 -0.00049 0.00009 -0.00007 0.00023 -0.00004 0.00022 0.00002 0.00000 0.00003 0.00005 -0.00006 -0.00026 0.00024 0.00020 -0.00004 -0.00022 0.00006 -0.00000 0.00000 -0.00058 -0.00000 0.00012 -0.00001 0.00002 -0.00015 -0.00001 -0.00000 -0.00001 0.00048 -0.00129 -0.00031 0.00043 0.00055 -0.00074 -0.00037 0.00005 0.00021 -0.00034 0.00040 0.00003 -0.00013 -0.00004 0.00047 -0.00002 0.00004 0.00123 0.00277 0.00002 -0.00008 -0.00295 -0.00091 0.00033 -0.00052 0.00000 -0.00211 0.00020 -0.00038 0.00006 0.00142 0.00040 0.00009 -0.00022 0.00014 0.00001 0.00004 0.00011 0.00045 0.00051 -0.00013 0.00001 -0.00028 0.00087 0.00019 -0.00006 -0.00012 0.00027 0.00024 0.00018 -0.00010 -0.00020 0.00039 -0.00015 -0.00021 0.00004 0.00075 0.00059 0.00033 0.00045 0.00018 0.00098 0.00072 -0.00066 -0.00044 -0.00048 -0.00026 0.00048 0.00070 -0.00144 -0.00119 -0.00075 -0.00050 -0.00112 -0.00087 -0.00151 -0.00047 -0.00083 -0.00234 -0.00130 -0.00167 0.00080 0.00055 0.00122 0.00096 0.00111 0.00098 0.00098 0.00085 -0.00129 -0.00114 -0.00099 -0.00085 -0.00206 0.00030 0.00076 -0.00211 0.00025 0.00071 0.00060 0.00303 0.00034 0.00059 0.00302 0.00034 -0.00139 -0.00115 -0.00147 -0.00123 0.00154 0.00178 0.00024 0.00048 -0.00233 -0.00209 0.00031 0.00055 0.00002 0.00001 0.00041 -0.00049 0.00009 -0.00007 0.00023 -0.00004 0.00022 0.00002 0.00000 0.00003 0.00005 -0.00006 -0.00026 0.00024 0.00020 -0.00004 -0.00022 0.00006 -0.00000 0.00000 -0.00058 -0.00000 0.00012 -0.00001 0.00002 -0.00015 -0.00001 -0.00000 -0.00001 0.00048 -0.00129 -0.00031 0.00043 0.00055 -0.00074 -0.00037 0.00005 0.00021 -0.00034 0.00040 0.00003 -0.00013 -0.00004 0.00047 -0.00002 0.00004 0.00123 0.00277 0.00002 -0.00009 -0.00296 -0.00091 0.00033 -0.00052 0.00000 -0.00211 0.00020 -0.00038 0.00006 0.00142 0.00039 0.00009 -0.00022 0.00014 0.00001 0.00004 0.00011 0.00045 0.00051 -0.00013 0.00001 -0.00028 0.00087 0.00019 -0.00006 -0.00012 0.00027 0.00024 0.00018 -0.00010 -0.00020 0.00039 -0.00015 -0.00021 0.00004 0.00075 0.00059 0.00033 0.00045 0.00018 0.00098 0.00072 -0.00066 -0.00044 -0.00048 -0.00026 0.00047 0.00070 -0.00144 -0.00119 -0.00075 -0.00050 -0.00112 -0.00087 -0.00151 -0.00047 -0.00083 -0.00234 -0.00130 -0.00167 0.00080 0.00055 0.00122 0.00096 0.00111 0.00098 0.00098 0.00085 -0.00129 -0.00114 -0.00099 -0.00085 -0.00206 0.00030 0.00076 -0.00211 0.00025 0.00071 0.00060 0.00302 0.00034 0.00059 0.00302 0.00034 -0.00139 -0.00115 -0.00146 -0.00123 0.00154 0.00178 0.00024 0.00048 -0.00233 -0.00209 0.00031 0.00055 1.86639 1.82423 3.46780 3.25274 3.31641 1.93723 2.89646 1.84613 3.48892 1.82728 1.82445 1.85428 1.93484 1.93696 2.90063 3.41648 2.89770 1.84965 3.25586 1.86817 1.82501 1.82724 3.32128 1.82531 1.86083 1.82310 1.87178 3.27161 1.82538 1.86493 1.85766 1.74877 1.91453 2.07967 2.03099 1.80931 1.92012 1.71412 1.83200 1.90374 1.91204 1.90045 1.84748 2.01425 1.72480 1.92453 1.92887 1.84882 1.93545 1.93701 1.85695 1.83480 1.94735 1.95416 1.93837 1.91555 1.84694 2.14796 1.78460 1.49045 1.86989 2.11976 2.01409 1.91688 1.90584 1.84758 3.01902 3.14922 3.16566 3.16058 2.97787 3.15048 3.28543 3.05334 3.08521 2.93618 3.10979 2.99656 3.09598 3.16365 3.10276 3.00207 3.12077 3.31697 3.07781 3.21419 3.13862 3.28114 1.92706 -2.47473 -2.19344 -0.31204 -0.34571 1.53570 2.43237 0.38087 -1.86467 2.36702 0.47586 -1.57563 -0.98831 1.10430 -3.12362 -1.03101 0.85071 2.94332 2.41450 0.34053 -1.66660 -1.93024 2.27896 0.27184 -1.55358 2.68033 0.53123 -1.51805 -1.46270 0.58389 2.73017 -1.50642 3.13872 -1.12121 -1.05643 0.96682 0.78768 2.81819 -1.33944 2.68514 -1.56753 0.55803 -2.28411 1.74270 -0.76327 -0.35555 -2.61193 1.16528 0.57728 2.67704 -1.52699 0.57277 2.68307 -1.50036 1.66642 -2.52588 -2.42710 -0.33622 -0.08398 2.00690 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.005040 0.001063 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.008539e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 605.1591537009 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) -0.0241046907 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.987635 0.000000 0.965336 1.564233 0.000000 3.479930 3.702425 4.291137 0.000000 3.266273 3.698001 3.904924 3.984339 0.000000 4.722385 5.442244 5.209872 4.443185 2.369039 0.000000 2.731350 1.754920 3.226575 4.481113 4.662146 6.700411 0.000000 3.202574 2.274643 3.744344 4.265066 5.220626 7.115844 0.965453 0.000000 4.256259 4.358361 5.135555 1.025178 4.209911 4.671767 4.849731 4.579648 0.000000 4.585067 4.809001 5.465881 1.668815 3.790024 3.948354 5.412711 5.284067 1.023849 0.000000 2.972230 2.129724 3.634800 4.335824 4.120315 6.268690 0.981229 1.544054 4.540712 4.979870 0.000000 4.187518 4.070137 5.119864 1.675019 4.188619 5.119642 4.214765 3.908538 1.025026 1.666616 3.811605 0.000000 2.799193 3.066430 3.411340 4.219046 0.976948 3.298704 3.908481 4.575917 4.503654 4.276115 3.377145 4.308052 0.000000 1.834862 2.232057 2.454681 3.781425 1.560410 3.531932 3.395438 4.042548 4.262877 4.211807 3.084468 4.131360 0.978813 0.000000 2.706398 3.181197 3.274986 1.532622 4.138115 4.506080 4.411263 4.306631 2.557142 3.035672 4.535756 3.079113 4.270080 3.557753 0.000000 1.721540 2.255934 2.317419 2.091532 3.675354 4.452278 3.663387 3.717370 3.055287 3.493998 3.842200 3.319351 3.622508 2.796360 0.988558 0.000000 4.641443 5.219547 5.258032 4.218828 1.846138 0.966948 6.273894 6.683674 4.286802 3.516894 5.729380 4.588210 2.822753 3.247640 4.549585 4.456539 0.000000 5.448162 5.982975 6.039384 5.112857 2.369047 1.535599 6.937177 7.395334 5.080704 4.246796 6.316889 5.312882 3.284577 3.894807 5.511412 5.394210 0.966931 0.000000 5.445508 5.788285 6.285473 3.070910 3.669146 3.240840 6.477777 6.502862 2.558401 1.535085 5.915723 3.034605 4.406342 4.613257 4.178140 4.556911 2.740000 3.238939 0.000000 6.074075 6.498397 6.860387 3.497144 4.395848 3.467044 7.293266 7.281316 3.045886 2.086673 6.789297 3.710835 5.196340 5.348174 4.497149 5.016807 3.186939 3.641699 0.965913 0.000000 5.042372 5.480823 5.826838 3.305684 2.886204 2.298788 6.322192 6.488428 3.045554 2.085465 5.754836 3.470080 3.726768 4.004416 4.137796 4.360129 1.757851 2.302047 0.984647 1.556000 0.000000 3.772354 3.291616 4.582069 4.350616 3.267626 5.454265 2.774385 3.191239 4.253519 4.355524 1.807795 3.486591 2.700256 2.944456 4.956656 4.416876 4.714772 5.116417 4.910765 5.860857 4.714614 0.000000 4.620960 4.124871 5.371048 5.255761 3.776248 5.982430 3.440595 3.891960 5.072878 5.091620 2.471501 4.273937 3.205236 3.634169 5.908707 5.363994 5.180491 5.424506 5.473982 6.438659 5.260260 0.964748 0.000000 3.309215 3.063241 4.098105 4.166138 2.316940 4.584208 3.079573 3.637486 4.188476 4.141529 2.237935 3.618338 1.723045 2.108206 4.623463 4.036281 3.880990 4.285108 4.527094 5.455773 4.153713 0.990492 1.573161 0.000000 4.550302 4.116225 5.479157 3.058862 4.633423 6.081818 3.623177 3.265700 2.558163 3.056462 3.070415 1.533293 4.490422 4.421990 4.220753 4.183871 5.409627 6.008714 4.153651 4.953872 4.504924 2.712375 3.348571 3.249284 0.000000 5.472962 5.050598 6.411720 3.734115 5.178004 6.524385 4.465650 4.105899 3.025002 3.362660 3.836299 2.070901 5.108705 5.176622 5.035858 5.076669 5.781091 6.277793 4.259559 5.037195 4.727411 3.186273 3.607466 3.784360 0.965955 0.000000 4.156230 3.687331 5.080342 3.388031 4.003311 5.733255 3.144475 3.037044 3.036302 3.350667 2.401176 2.078617 3.742941 3.777775 4.377330 4.140855 5.009501 5.546770 4.240884 5.134280 4.391795 1.731341 2.380623 2.334195 0.986882 1.558119 0.000000 3.163379 3.501625 3.592535 2.078258 5.057696 5.447959 4.596169 4.338839 3.036216 3.699502 4.880880 3.510528 5.107586 4.334141 0.965753 1.560098 5.513078 6.475141 4.962890 5.224228 5.024035 5.550743 6.514699 5.332323 4.565241 5.389997 4.843637 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4923,1.2395,1.6239;2.2306,.8026,1.1346;1.9029,1.8374,2.2609;-.7043,-1.4449,1.3429;-.8189,2.0703,-.5294;-2.964,2.2762,.4546;3.3241,.0037,.0185;3.3808,-.9373,.2269;-1.0641,-1.9907,.5532;-1.8721,-1.5061,.1523;2.7639,.0517,-.7857;-.338,-2.0747,-.1654;.1453,2.1795,-.6427;.5442,1.943,.2192;-.2316,-.6293,2.5513;.4343,.0448,2.2697;-2.6488,1.8838,-.371;-3.1056,2.3689,-1.0717;-3.0803,-.8189,-.4992;-3.8956,-1.0287,-.0255;-2.9795,.1588,-.4402;1.4611,.2659,-2.0205;1.6371,.5107,-2.9369;.9138,.9905,-1.6248;.7578,-2.2305,-1.2265;.4217,-2.7457,-1.9713;.9835,-1.3425,-1.5931;.22,-1.1982,3.1879; 0.7637359 0.5509396 0.5135421 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.15D-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 -688.768515052679 -688.768515053 1 6.863557910651e+02 -2.824928691642e+03 8.446570142980e+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= 3.59D+01 1.19D+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= 1.02D+00 1.32D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.02D-02 9.38D-03. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.08D-05 4.12D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.28D-08 2.08D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.24D-11 5.06D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.77D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 473 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.732 -1.570 95.081 -0.200 1.280 95.869 89.154 -1.312 88.728 0.130 0.739 90.343 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4625.400S Tue Aug 1 12:29:28 2023 -19.17282 -19.15090 -19.13881 -19.13762 -19.13675 -19.13456 -19.13272 -19.12820 -19.11729 -1.07746 -1.04091 -1.03305 -1.03025 -1.02333 -1.01777 -1.01547 -1.01071 -0.99831 -0.57614 -0.57504 -0.55271 -0.55081 -0.54722 -0.54680 -0.54499 -0.53965 -0.53203 -0.52697 -0.44838 -0.43353 -0.43053 -0.42499 -0.41018 -0.39799 -0.39692 -0.39422 -0.37439 -0.34484 -0.34292 -0.33834 -0.33748 -0.33255 -0.33151 -0.32807 -0.32082 -0.00184 0.02585 0.04057 0.04609 0.06712 0.07185 0.07774 0.09695 0.10297 0.11171 0.12099 0.12522 0.12744 0.13130 0.13698 0.14078 0.14742 0.15990 0.16176 0.17390 0.17662 0.17781 0.18652 0.19096 0.20271 0.21068 0.21456 0.21707 0.22280 0.22778 0.22957 0.24488 0.24672 0.25761 0.26525 0.26781 0.27091 0.27688 0.28127 0.28400 0.28617 0.29495 0.30838 0.31183 0.31461 0.32316 0.32860 0.33678 0.35219 0.36017 0.40634 0.41491 0.44462 0.45985 0.46999 0.49166 0.50360 0.50913 0.51626 0.52907 0.53204 0.55127 0.55887 0.56264 0.57292 0.59317 0.59824 0.60696 0.62484 0.63083 0.63842 0.64267 0.66634 0.67087 0.92490 0.92609 0.94405 0.96096 0.96348 0.96735 0.96967 0.98954 0.99848 1.00698 1.00896 1.01670 1.02783 1.04027 1.05505 1.05885 1.06401 1.07003 1.07910 1.08813 1.09481 1.09931 1.10595 1.11836 1.13647 1.13709 1.15996 1.18705 1.21829 1.22467 1.25768 1.27399 1.27565 1.28342 1.29162 1.29926 1.30979 1.31478 1.32932 1.34576 1.34683 1.36051 1.37310 1.38763 1.39436 1.41368 1.42952 1.44395 1.45147 1.46069 1.48590 1.51747 1.52761 1.54534 1.57444 1.58539 1.59502 1.60683 1.61179 1.61825 1.63963 1.66589 1.67954 1.69499 1.71806 1.72788 1.72865 1.76167 1.78121 1.81046 1.83359 1.88122 1.89318 1.96781 2.01040 2.01377 2.01842 2.02680 2.04772 2.05195 2.08408 2.14996 2.21905 2.23544 2.26588 2.28121 2.30562 2.31100 2.34548 2.37334 2.39531 2.41256 2.44311 2.53788 2.55096 2.55950 2.57201 2.59774 2.60413 2.60952 2.63903 2.68525 2.70080 2.71464 2.71913 2.73767 2.76337 2.77298 2.79448 2.80363 2.83134 2.83989 3.07525 3.08188 3.09130 3.09533 3.10444 3.11153 3.12546 3.12987 3.14239 3.15404 3.15726 3.16465 3.16816 3.17343 3.20587 3.22636 3.27860 3.28279 3.28413 3.28602 3.29717 3.30832 3.31207 3.31513 3.32689 3.34617 3.54470 3.67088 3.67999 3.68582 3.69425 3.71013 3.72871 3.73431 3.74691 3.85522 3.86704 3.88855 3.89768 3.90863 3.91429 3.91702 3.92827 3.94527 3.95119 4.95520 4.97131 4.98533 5.01356 5.01761 5.02673 5.04929 5.05312 5.11440 5.36234 5.37023 5.37564 5.39171 5.41943 5.43094 5.46739 5.47279 5.59490 5.63352 5.64343 5.65052 5.65520 5.67145 5.68864 5.74578 5.76549 5.76983 49.84914 49.87058 49.88559 49.89147 49.90228 49.90846 49.92189 49.92617 49.95689 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 -0.752888 0.431071 0.338468 0.517974 0.412057 0.321679 -0.687943 0.307546 -0.720594 0.527982 0.385883 0.532455 -0.772120 0.371717 -0.760284 0.456967 -0.629612 0.327444 -0.764949 0.339670 0.456649 -0.756466 0.348032 0.408004 -0.755598 0.335541 0.445986 0.335329 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 0.016652 0.005486 0.857818 0.011654 0.032012 0.019510 0.031370 -0.000430 0.025928 1.00000 -2.21365417e+00 -1.59590124e-02 3.58431150e-01 9.67317138e+01 -1.57049020e+00 9.50806720e+01 -2.00233729e-01 1.27993821e+00 9.58690175e+01 -5.6890 -0.0006 0.0004 0.0008 7.5752 16.5943 30.5678 33.6393 41.7833 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 30.0693 33.2408 41.4452 47.4317 54.6443 55.4616 74.1295 76.8781 90.3860 123.4892 166.9080 181.7453 197.6413 206.1857 211.3199 223.3968 238.4948 246.2942 248.8648 265.8782 300.5296 302.9297 304.8080 308.7844 314.1052 319.5528 324.4832 336.3936 349.0252 360.8455 420.6555 455.4905 483.8539 492.5186 503.1626 521.1393 552.3608 598.7109 683.7758 726.2996 736.6167 761.2608 793.7920 835.9464 881.4672 897.7178 997.0013 1026.5294 1313.3026 1589.1139 1595.5142 1601.7945 1616.0487 1622.0021 1626.2282 1628.9044 1639.9826 1717.7548 1730.5998 2569.2079 2581.1214 2777.4275 3258.3483 3299.4520 3352.5264 3366.7158 3407.2556 3492.1295 3518.4267 3570.7738 3767.4532 3817.7816 3820.6607 3820.9781 3827.0551 3829.3117 3835.4859 3847.3745 4.8702 5.6183 5.7180 5.2757 5.7234 4.8842 4.6559 5.5902 5.4552 6.4890 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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 -688.7685151 1.238E-9 1.154E-5 0.2320186 0.2547986 -688.5137165 -688.5127723 -688.5881635 -3.1809013,1.6474874,1.5334138,-10.5719868,-2.4106714,-5.5189581 C01[X(H19O9)] 1.6969729 -0.7210083 1.2764884 -0.8337602 0.0006898 -0.0978428 -0.0318979 -1.0862971 -0.0130416 -0.0688955 -0.022777 -1.1811542 0.3183734 -0.0145871 0.0265076 -0.0327995 0.5977879 -0.3191068 0.0525617 -0.3055134 0.9369054 0.2972197 0.0006443 0.0181356 0.0364025 0.4103557 0.0091826 -0.0331996 0.0127157 0.3936378 1.1752594 0.0998504 -0.6347471 0.1069798 0.3841935 -0.0440729 -0.6417557 -0.0374013 0.8491805 0.7430855 -0.1327684 0.21366 -0.1414052 0.4589023 -0.1096898 0.1685162 -0.0850901 0.4472166 0.4248901 0.0202371 -0.0088585 0.008188 0.339642 0.0609611 0.0066195 0.0214147 0.3809033 -0.8401152 0.2300264 0.0069757 0.2242714 -0.8796722 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-0.000015080 0.000002657 0.000003000 0.000001450 -0.000003917 -0.000017776 0.000004989 -0.000000101 0.000007000 -0.000003879 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3771,-.1521,.8948;-2.6139,.3865,.1015;-3.2078,-.366,1.3376;.7277,1.344,1.3762;-.0887,-2.3141,.0244;1.2308,-3.045,1.8511;-2.7579,1.2179,-1.4372;-2.4569,2.1311,-1.3496;1.5475,1.4909,.7784;2.1358,.6533,.8058;-2.0345,.7573,-1.914;1.2439,1.6513,-.1874;-.8889,-2.08,-.4849;-1.416,-1.4969,.0984;-.454,1.1075,2.323;-1.2027,.6833,1.8363;1.4405,-2.7915,.9419;1.8467,-3.5758,.5484;3.0507,-.5793,.7971;3.6458,-.5748,1.5578;2.5092,-1.3969,.8846;-.6232,-.2405,-2.4438;-.5524,-.63,-3.3236;-.6389,-.988,-1.7941;.7906,1.9251,-1.6263;1.5613,2.0653,-2.1915;.3376,1.1238,-1.9821;-.7956,1.9478,2.6545; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3771,-.1521,.8948;-2.6139,.3865,.1015;-3.2078,-.366,1.3376;.7277,1.344,1.3762;-.0887,-2.3141,.0244;1.2308,-3.045,1.8511;-2.7579,1.2179,-1.4372;-2.4569,2.1311,-1.3496;1.5475,1.4909,.7784;2.1358,.6533,.8058;-2.0345,.7573,-1.914;1.2439,1.6513,-.1874;-.8889,-2.08,-.4849;-1.416,-1.4969,.0984;-.454,1.1075,2.323;-1.2027,.6833,1.8363;1.4405,-2.7915,.9419;1.8467,-3.5758,.5484;3.0507,-.5793,.7971;3.6458,-.5748,1.5578;2.5092,-1.3969,.8847;-.6232,-.2405,-2.4438;-.5524,-.63,-3.3236;-.6389,-.988,-1.7941;.7906,1.9251,-1.6263;1.5613,2.0653,-2.1915;.3376,1.1238,-1.9821;-.7956,1.9478,2.6545; 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/ CONF169 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 45 605.1591537009 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) -0.0241046907 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987635 0.000000 0.965336 1.564233 0.000000 3.479930 3.702425 4.291137 0.000000 3.266273 3.698001 3.904924 3.984339 0.000000 4.722385 5.442244 5.209872 4.443185 2.369039 0.000000 2.731350 1.754920 3.226575 4.481113 4.662146 6.700411 0.000000 3.202574 2.274643 3.744344 4.265066 5.220626 7.115844 0.965453 0.000000 4.256259 4.358361 5.135555 1.025178 4.209911 4.671767 4.849731 4.579648 0.000000 4.585067 4.809001 5.465881 1.668815 3.790024 3.948354 5.412711 5.284067 1.023849 0.000000 2.972230 2.129724 3.634800 4.335824 4.120315 6.268690 0.981229 1.544054 4.540712 4.979870 0.000000 4.187518 4.070137 5.119864 1.675019 4.188619 5.119642 4.214765 3.908538 1.025026 1.666616 3.811605 0.000000 2.799193 3.066430 3.411340 4.219046 0.976948 3.298704 3.908481 4.575917 4.503654 4.276115 3.377145 4.308052 0.000000 1.834862 2.232057 2.454681 3.781425 1.560410 3.531932 3.395438 4.042548 4.262877 4.211807 3.084468 4.131360 0.978813 0.000000 2.706398 3.181197 3.274986 1.532622 4.138115 4.506080 4.411263 4.306631 2.557142 3.035672 4.535756 3.079113 4.270080 3.557753 0.000000 1.721540 2.255934 2.317419 2.091532 3.675354 4.452278 3.663387 3.717370 3.055287 3.493998 3.842200 3.319351 3.622508 2.796360 0.988558 0.000000 4.641443 5.219547 5.258032 4.218828 1.846138 0.966948 6.273894 6.683674 4.286802 3.516894 5.729380 4.588210 2.822753 3.247640 4.549585 4.456539 0.000000 5.448162 5.982975 6.039384 5.112857 2.369047 1.535599 6.937177 7.395334 5.080704 4.246796 6.316889 5.312882 3.284577 3.894807 5.511412 5.394210 0.966931 0.000000 5.445508 5.788285 6.285473 3.070910 3.669146 3.240840 6.477777 6.502862 2.558401 1.535085 5.915723 3.034605 4.406342 4.613257 4.178140 4.556911 2.740000 3.238939 0.000000 6.074075 6.498397 6.860387 3.497144 4.395848 3.467044 7.293266 7.281316 3.045886 2.086673 6.789297 3.710835 5.196340 5.348174 4.497149 5.016807 3.186939 3.641699 0.965913 0.000000 5.042372 5.480823 5.826838 3.305684 2.886204 2.298788 6.322192 6.488428 3.045554 2.085465 5.754836 3.470080 3.726768 4.004416 4.137796 4.360129 1.757851 2.302047 0.984647 1.556000 0.000000 3.772354 3.291616 4.582069 4.350616 3.267626 5.454265 2.774385 3.191239 4.253519 4.355524 1.807795 3.486591 2.700256 2.944456 4.956656 4.416876 4.714772 5.116417 4.910765 5.860857 4.714614 0.000000 4.620960 4.124871 5.371048 5.255761 3.776248 5.982430 3.440595 3.891960 5.072878 5.091620 2.471501 4.273937 3.205236 3.634169 5.908707 5.363994 5.180491 5.424506 5.473982 6.438659 5.260260 0.964748 0.000000 3.309215 3.063241 4.098105 4.166138 2.316940 4.584208 3.079573 3.637486 4.188476 4.141529 2.237935 3.618338 1.723045 2.108206 4.623463 4.036281 3.880990 4.285108 4.527094 5.455773 4.153713 0.990492 1.573161 0.000000 4.550302 4.116225 5.479157 3.058862 4.633423 6.081818 3.623177 3.265700 2.558163 3.056462 3.070415 1.533293 4.490422 4.421990 4.220753 4.183871 5.409627 6.008714 4.153651 4.953872 4.504924 2.712375 3.348571 3.249284 0.000000 5.472962 5.050598 6.411720 3.734115 5.178004 6.524385 4.465650 4.105899 3.025002 3.362660 3.836299 2.070901 5.108705 5.176622 5.035858 5.076669 5.781091 6.277793 4.259559 5.037195 4.727411 3.186273 3.607466 3.784360 0.965955 0.000000 4.156230 3.687331 5.080342 3.388031 4.003311 5.733255 3.144475 3.037044 3.036302 3.350667 2.401176 2.078617 3.742941 3.777775 4.377330 4.140855 5.009501 5.546770 4.240884 5.134280 4.391795 1.731341 2.380623 2.334195 0.986882 1.558119 0.000000 3.163379 3.501625 3.592535 2.078258 5.057696 5.447959 4.596169 4.338839 3.036216 3.699502 4.880880 3.510528 5.107586 4.334141 0.965753 1.560098 5.513078 6.475141 4.962890 5.224228 5.024035 5.550743 6.514699 5.332323 4.565241 5.389997 4.843637 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4923,1.2395,1.6239;2.2306,.8026,1.1346;1.9029,1.8374,2.2609;-.7043,-1.4449,1.3429;-.8189,2.0703,-.5294;-2.964,2.2762,.4546;3.3241,.0037,.0185;3.3808,-.9373,.2269;-1.0641,-1.9907,.5532;-1.8721,-1.5061,.1523;2.7639,.0517,-.7857;-.338,-2.0747,-.1654;.1453,2.1795,-.6427;.5442,1.943,.2192;-.2316,-.6293,2.5513;.4343,.0448,2.2697;-2.6488,1.8838,-.371;-3.1056,2.3689,-1.0717;-3.0803,-.8189,-.4992;-3.8956,-1.0287,-.0255;-2.9795,.1588,-.4402;1.4611,.2659,-2.0205;1.6371,.5107,-2.9369;.9138,.9905,-1.6248;.7578,-2.2305,-1.2265;.4217,-2.7457,-1.9713;.9835,-1.3425,-1.5931;.22,-1.1982,3.1879; 0.7637359 0.5509396 0.5135421 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.15D-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 -688.768515052675 -688.768515053 1 6.863557975746e+02 -2.824928693483e+03 8.446570096299e+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. PT86.300S Tue Aug 1 12:29:39 2023 -19.17282 -19.15090 -19.13881 -19.13762 -19.13675 -19.13456 -19.13272 -19.12820 -19.11729 -1.07746 -1.04091 -1.03305 -1.03025 -1.02333 -1.01777 -1.01547 -1.01071 -0.99831 -0.57614 -0.57504 -0.55271 -0.55081 -0.54722 -0.54680 -0.54499 -0.53965 -0.53203 -0.52697 -0.44838 -0.43353 -0.43053 -0.42499 -0.41018 -0.39799 -0.39692 -0.39422 -0.37439 -0.34484 -0.34292 -0.33834 -0.33748 -0.33255 -0.33151 -0.32807 -0.32082 -0.00184 0.02585 0.04057 0.04609 0.06712 0.07185 0.07774 0.09695 0.10297 0.11171 0.12099 0.12522 0.12744 0.13130 0.13698 0.14078 0.14742 0.15990 0.16176 0.17390 0.17662 0.17781 0.18652 0.19096 0.20271 0.21068 0.21456 0.21707 0.22280 0.22778 0.22957 0.24488 0.24672 0.25761 0.26525 0.26781 0.27091 0.27688 0.28127 0.28400 0.28617 0.29495 0.30838 0.31183 0.31461 0.32316 0.32860 0.33678 0.35219 0.36017 0.40634 0.41491 0.44462 0.45985 0.46999 0.49166 0.50360 0.50913 0.51626 0.52907 0.53204 0.55127 0.55887 0.56264 0.57292 0.59317 0.59824 0.60696 0.62484 0.63083 0.63842 0.64267 0.66634 0.67087 0.92490 0.92609 0.94405 0.96096 0.96348 0.96735 0.96967 0.98954 0.99848 1.00698 1.00896 1.01670 1.02783 1.04027 1.05505 1.05885 1.06401 1.07003 1.07910 1.08813 1.09481 1.09931 1.10595 1.11836 1.13647 1.13709 1.15996 1.18705 1.21829 1.22467 1.25768 1.27399 1.27565 1.28342 1.29162 1.29926 1.30979 1.31478 1.32932 1.34576 1.34683 1.36051 1.37310 1.38763 1.39436 1.41368 1.42952 1.44395 1.45147 1.46069 1.48590 1.51747 1.52761 1.54534 1.57444 1.58539 1.59502 1.60683 1.61179 1.61825 1.63963 1.66589 1.67954 1.69499 1.71806 1.72788 1.72865 1.76167 1.78121 1.81046 1.83359 1.88122 1.89318 1.96781 2.01040 2.01377 2.01842 2.02680 2.04772 2.05195 2.08408 2.14996 2.21905 2.23544 2.26588 2.28121 2.30562 2.31100 2.34548 2.37334 2.39531 2.41256 2.44311 2.53788 2.55096 2.55950 2.57201 2.59774 2.60413 2.60952 2.63903 2.68525 2.70080 2.71464 2.71913 2.73767 2.76337 2.77298 2.79448 2.80363 2.83134 2.83989 3.07525 3.08188 3.09130 3.09533 3.10444 3.11153 3.12546 3.12987 3.14239 3.15404 3.15726 3.16465 3.16816 3.17343 3.20587 3.22636 3.27860 3.28279 3.28413 3.28602 3.29717 3.30832 3.31207 3.31513 3.32689 3.34617 3.54470 3.67088 3.67999 3.68582 3.69425 3.71013 3.72871 3.73431 3.74691 3.85522 3.86704 3.88855 3.89768 3.90863 3.91429 3.91702 3.92827 3.94527 3.95119 4.95520 4.97131 4.98533 5.01356 5.01761 5.02673 5.04929 5.05312 5.11440 5.36234 5.37023 5.37564 5.39171 5.41943 5.43094 5.46739 5.47279 5.59490 5.63352 5.64344 5.65052 5.65520 5.67145 5.68864 5.74578 5.76549 5.76983 49.84914 49.87058 49.88559 49.89146 49.90228 49.90846 49.92189 49.92617 49.95689 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 -0.752888 0.431071 0.338468 0.517974 0.412057 0.321679 -0.687943 0.307546 -0.720594 0.527982 0.385883 0.532455 -0.772121 0.371717 -0.760285 0.456967 -0.629613 0.327444 -0.764949 0.339670 0.456649 -0.756466 0.348032 0.408004 -0.755599 0.335541 0.445986 0.335329 1.00000 -5.6265 -0.0406 0.9110 5.7000 -30.0574 -45.8428 -34.2022 -13.8834 3.3079 3.2991 6.6434 -9.1420 2.4986 -13.8834 3.3079 3.2991 -142.9759 1.9694 -8.7073 -33.7635 32.1002 14.6517 37.8978 -6.0790 3.8022 12.3207 -1118.9920 -825.5949 -460.1943 -154.9838 3.7519 -94.3357 76.6596 12.7894 -15.9784 -222.2499 -296.9892 -159.1872 -25.3501 42.4824 -4.6485 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES06 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF169 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7685151 RMSD=1.770e-09 Dipole=1.6969729,-0.7210082,1.2764884 Quadrupole=-3.1808997,1.6474858,1.5334139,-10.5719885,-2.410673,-5.5189598 PG=C01 [X(H19O9)] 0 -2.377127031 -0.1520781998 0.8948387194 0 -2.6138982149 0.3864625866 0.1015310577 0 -3.2078301288 -0.3659515457 1.3376310938 0 0.7277192414 1.343966082 1.3761812284 0 -0.0887281349 -2.3140519464 0.0244136013 0 1.2308291206 -3.045022531 1.8511032571 0 -2.7578837287 1.2179347286 -1.4371910087 0 -2.4568571763 2.1310643646 -1.3495730052 0 1.547520598 1.490883004 0.778408844 0 2.1357671103 0.6533359334 0.805765266 0 -2.0344903468 0.7573443303 -1.9140223943 0 1.2439277133 1.6512593879 -0.1874007243 0 -0.8888518143 -2.0799652988 -0.4849326479 0 -1.4160279347 -1.4969317647 0.0983616129 0 -0.4540145491 1.1074889478 2.3230260447 0 -1.2026569538 0.68334284 1.836321733 0 1.4405191819 -2.7914651627 0.9418580856 0 1.8466948611 -3.5757860559 0.5483886764 0 3.0507194683 -0.5792520893 0.7970528198 0 3.6458411372 -0.5747779958 1.5578408836 0 2.5091595721 -1.3969127719 0.8846495674 0 -0.6231987686 -0.2405060492 -2.4438098988 0 -0.5523676137 -0.6300127439 -3.323586009 0 -0.6388857926 -0.9880123312 -1.7941459272 0 0.7905721967 1.9251173065 -1.6263089582 0 1.561253828 2.0653234056 -2.1915181568 0 0.3375852748 1.1237742631 -1.9821015146 0 -0.7956148396 1.9478131041 2.6544525799 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3771,-.1521,.8948;-2.6139,.3865,.1015;-3.2078,-.366,1.3376;.7277,1.344,1.3762;-.0887,-2.3141,.0244;1.2308,-3.045,1.8511;-2.7579,1.2179,-1.4372;-2.4569,2.1311,-1.3496;1.5475,1.4909,.7784;2.1358,.6533,.8058;-2.0345,.7573,-1.914;1.2439,1.6513,-.1874;-.8889,-2.08,-.4849;-1.416,-1.4969,.0984;-.454,1.1075,2.323;-1.2027,.6833,1.8363;1.4405,-2.7915,.9419;1.8467,-3.5758,.5484;3.0507,-.5793,.7971;3.6458,-.5748,1.5578;2.5092,-1.3969,.8847;-.6232,-.2405,-2.4438;-.5524,-.63,-3.3236;-.6389,-.988,-1.7941;.7906,1.9251,-1.6263;1.5613,2.0653,-2.1915;.3376,1.1238,-1.9821;-.7956,1.9478,2.6545; 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/ CONF169 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 45 605.1591537009 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) -0.0241046907 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987635 0.000000 0.965336 1.564233 0.000000 3.479930 3.702425 4.291137 0.000000 3.266273 3.698001 3.904924 3.984339 0.000000 4.722385 5.442244 5.209872 4.443185 2.369039 0.000000 2.731350 1.754920 3.226575 4.481113 4.662146 6.700411 0.000000 3.202574 2.274643 3.744344 4.265066 5.220626 7.115844 0.965453 0.000000 4.256259 4.358361 5.135555 1.025178 4.209911 4.671767 4.849731 4.579648 0.000000 4.585067 4.809001 5.465881 1.668815 3.790024 3.948354 5.412711 5.284067 1.023849 0.000000 2.972230 2.129724 3.634800 4.335824 4.120315 6.268690 0.981229 1.544054 4.540712 4.979870 0.000000 4.187518 4.070137 5.119864 1.675019 4.188619 5.119642 4.214765 3.908538 1.025026 1.666616 3.811605 0.000000 2.799193 3.066430 3.411340 4.219046 0.976948 3.298704 3.908481 4.575917 4.503654 4.276115 3.377145 4.308052 0.000000 1.834862 2.232057 2.454681 3.781425 1.560410 3.531932 3.395438 4.042548 4.262877 4.211807 3.084468 4.131360 0.978813 0.000000 2.706398 3.181197 3.274986 1.532622 4.138115 4.506080 4.411263 4.306631 2.557142 3.035672 4.535756 3.079113 4.270080 3.557753 0.000000 1.721540 2.255934 2.317419 2.091532 3.675354 4.452278 3.663387 3.717370 3.055287 3.493998 3.842200 3.319351 3.622508 2.796360 0.988558 0.000000 4.641443 5.219547 5.258032 4.218828 1.846138 0.966948 6.273894 6.683674 4.286802 3.516894 5.729380 4.588210 2.822753 3.247640 4.549585 4.456539 0.000000 5.448162 5.982975 6.039384 5.112857 2.369047 1.535599 6.937177 7.395334 5.080704 4.246796 6.316889 5.312882 3.284577 3.894807 5.511412 5.394210 0.966931 0.000000 5.445508 5.788285 6.285473 3.070910 3.669146 3.240840 6.477777 6.502862 2.558401 1.535085 5.915723 3.034605 4.406342 4.613257 4.178140 4.556911 2.740000 3.238939 0.000000 6.074075 6.498397 6.860387 3.497144 4.395848 3.467044 7.293266 7.281316 3.045886 2.086673 6.789297 3.710835 5.196340 5.348174 4.497149 5.016807 3.186939 3.641699 0.965913 0.000000 5.042372 5.480823 5.826838 3.305684 2.886204 2.298788 6.322192 6.488428 3.045554 2.085465 5.754836 3.470080 3.726768 4.004416 4.137796 4.360129 1.757851 2.302047 0.984647 1.556000 0.000000 3.772354 3.291616 4.582069 4.350616 3.267626 5.454265 2.774385 3.191239 4.253519 4.355524 1.807795 3.486591 2.700256 2.944456 4.956656 4.416876 4.714772 5.116417 4.910765 5.860857 4.714614 0.000000 4.620960 4.124871 5.371048 5.255761 3.776248 5.982430 3.440595 3.891960 5.072878 5.091620 2.471501 4.273937 3.205236 3.634169 5.908707 5.363994 5.180491 5.424506 5.473982 6.438659 5.260260 0.964748 0.000000 3.309215 3.063241 4.098105 4.166138 2.316940 4.584208 3.079573 3.637486 4.188476 4.141529 2.237935 3.618338 1.723045 2.108206 4.623463 4.036281 3.880990 4.285108 4.527094 5.455773 4.153713 0.990492 1.573161 0.000000 4.550302 4.116225 5.479157 3.058862 4.633423 6.081818 3.623177 3.265700 2.558163 3.056462 3.070415 1.533293 4.490422 4.421990 4.220753 4.183871 5.409627 6.008714 4.153651 4.953872 4.504924 2.712375 3.348571 3.249284 0.000000 5.472962 5.050598 6.411720 3.734115 5.178004 6.524385 4.465650 4.105899 3.025002 3.362660 3.836299 2.070901 5.108705 5.176622 5.035858 5.076669 5.781091 6.277793 4.259559 5.037195 4.727411 3.186273 3.607466 3.784360 0.965955 0.000000 4.156230 3.687331 5.080342 3.388031 4.003311 5.733255 3.144475 3.037044 3.036302 3.350667 2.401176 2.078617 3.742941 3.777775 4.377330 4.140855 5.009501 5.546770 4.240884 5.134280 4.391795 1.731341 2.380623 2.334195 0.986882 1.558119 0.000000 3.163379 3.501625 3.592535 2.078258 5.057696 5.447959 4.596169 4.338839 3.036216 3.699502 4.880880 3.510528 5.107586 4.334141 0.965753 1.560098 5.513078 6.475141 4.962890 5.224228 5.024035 5.550743 6.514699 5.332323 4.565241 5.389997 4.843637 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4923,1.2395,1.6239;2.2306,.8026,1.1346;1.9029,1.8374,2.2609;-.7043,-1.4449,1.3429;-.8189,2.0703,-.5294;-2.964,2.2762,.4546;3.3241,.0037,.0185;3.3808,-.9373,.2269;-1.0641,-1.9907,.5532;-1.8721,-1.5061,.1523;2.7639,.0517,-.7857;-.338,-2.0747,-.1654;.1453,2.1795,-.6427;.5442,1.943,.2192;-.2316,-.6293,2.5513;.4343,.0448,2.2697;-2.6488,1.8838,-.371;-3.1056,2.3689,-1.0717;-3.0803,-.8189,-.4992;-3.8956,-1.0287,-.0255;-2.9795,.1588,-.4402;1.4611,.2659,-2.0205;1.6371,.5107,-2.9369;.9138,.9905,-1.6248;.7578,-2.2305,-1.2265;.4217,-2.7457,-1.9713;.9835,-1.3425,-1.5931;.22,-1.1982,3.1879; 0.7637359 0.5509396 0.5135421 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.15D-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 -688.768515052674 -688.768515053 1 6.863557975746e+02 -2.824928693483e+03 8.446570096299e+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. PT1397.200S Tue Aug 1 12:32:58 2023 -19.17282 -19.15090 -19.13881 -19.13762 -19.13675 -19.13456 -19.13272 -19.12820 -19.11729 -1.07746 -1.04091 -1.03305 -1.03025 -1.02333 -1.01777 -1.01547 -1.01071 -0.99831 -0.57614 -0.57504 -0.55271 -0.55081 -0.54722 -0.54680 -0.54499 -0.53965 -0.53203 -0.52697 -0.44838 -0.43353 -0.43053 -0.42499 -0.41018 -0.39799 -0.39692 -0.39422 -0.37439 -0.34484 -0.34292 -0.33834 -0.33748 -0.33255 -0.33151 -0.32807 -0.32082 -0.00184 0.02585 0.04057 0.04609 0.06712 0.07185 0.07774 0.09695 0.10297 0.11171 0.12099 0.12522 0.12744 0.13130 0.13698 0.14078 0.14742 0.15990 0.16176 0.17390 0.17662 0.17781 0.18652 0.19096 0.20271 0.21068 0.21456 0.21707 0.22280 0.22778 0.22957 0.24488 0.24672 0.25761 0.26525 0.26781 0.27091 0.27688 0.28127 0.28400 0.28617 0.29495 0.30838 0.31183 0.31461 0.32316 0.32860 0.33678 0.35219 0.36017 0.40634 0.41491 0.44462 0.45985 0.46999 0.49166 0.50360 0.50913 0.51626 0.52907 0.53204 0.55127 0.55887 0.56264 0.57292 0.59317 0.59824 0.60696 0.62484 0.63083 0.63842 0.64267 0.66634 0.67087 0.92490 0.92609 0.94405 0.96096 0.96348 0.96735 0.96967 0.98954 0.99848 1.00698 1.00896 1.01670 1.02783 1.04027 1.05505 1.05885 1.06401 1.07003 1.07910 1.08813 1.09481 1.09931 1.10595 1.11836 1.13647 1.13709 1.15996 1.18705 1.21829 1.22467 1.25768 1.27399 1.27565 1.28342 1.29162 1.29926 1.30979 1.31478 1.32932 1.34576 1.34683 1.36051 1.37310 1.38763 1.39436 1.41368 1.42952 1.44395 1.45147 1.46069 1.48590 1.51747 1.52761 1.54534 1.57444 1.58539 1.59502 1.60683 1.61179 1.61825 1.63963 1.66589 1.67954 1.69499 1.71806 1.72788 1.72865 1.76167 1.78121 1.81046 1.83359 1.88122 1.89318 1.96781 2.01040 2.01377 2.01842 2.02680 2.04772 2.05195 2.08408 2.14996 2.21905 2.23544 2.26588 2.28121 2.30562 2.31100 2.34548 2.37334 2.39531 2.41256 2.44311 2.53788 2.55096 2.55950 2.57201 2.59774 2.60413 2.60952 2.63903 2.68525 2.70080 2.71464 2.71913 2.73767 2.76337 2.77298 2.79448 2.80363 2.83134 2.83989 3.07525 3.08188 3.09130 3.09533 3.10444 3.11153 3.12546 3.12987 3.14239 3.15404 3.15726 3.16465 3.16816 3.17343 3.20587 3.22636 3.27860 3.28279 3.28413 3.28602 3.29717 3.30832 3.31207 3.31513 3.32689 3.34617 3.54470 3.67088 3.67999 3.68582 3.69425 3.71013 3.72871 3.73431 3.74691 3.85522 3.86704 3.88855 3.89768 3.90863 3.91429 3.91702 3.92827 3.94527 3.95119 4.95520 4.97131 4.98533 5.01356 5.01761 5.02673 5.04929 5.05312 5.11440 5.36234 5.37023 5.37564 5.39171 5.41943 5.43094 5.46739 5.47279 5.59490 5.63352 5.64344 5.65052 5.65520 5.67145 5.68864 5.74578 5.76549 5.76983 49.84914 49.87058 49.88559 49.89146 49.90228 49.90846 49.92189 49.92617 49.95689 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 -0.752888 0.431071 0.338468 0.517974 0.412057 0.321679 -0.687943 0.307546 -0.720594 0.527982 0.385883 0.532455 -0.772121 0.371717 -0.760285 0.456967 -0.629613 0.327444 -0.764949 0.339670 0.456649 -0.756466 0.348032 0.408004 -0.755599 0.335541 0.445986 0.335329 1.00000 -5.6265 -0.0406 0.9110 5.7000 -30.0574 -45.8428 -34.2022 -13.8834 3.3079 3.2991 6.6434 -9.1420 2.4986 -13.8834 3.3079 3.2991 -142.9759 1.9694 -8.7073 -33.7635 32.1002 14.6517 37.8978 -6.0790 3.8022 12.3207 -1118.9920 -825.5949 -460.1943 -154.9838 3.7519 -94.3357 76.6596 12.7894 -15.9784 -222.2499 -296.9892 -159.1872 -25.3501 42.4824 -4.6485 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES06 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF169 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7685151 RMSD=1.770e-09 Dipole=1.6969729,-0.7210082,1.2764884 Quadrupole=-3.1808997,1.6474858,1.5334139,-10.5719885,-2.410673,-5.5189598 PG=C01 [X(H19O9)] 0 -2.377127031 -0.1520781998 0.8948387194 0 -2.6138982149 0.3864625866 0.1015310577 0 -3.2078301288 -0.3659515457 1.3376310938 0 0.7277192414 1.343966082 1.3761812284 0 -0.0887281349 -2.3140519464 0.0244136013 0 1.2308291206 -3.045022531 1.8511032571 0 -2.7578837287 1.2179347286 -1.4371910087 0 -2.4568571763 2.1310643646 -1.3495730052 0 1.547520598 1.490883004 0.778408844 0 2.1357671103 0.6533359334 0.805765266 0 -2.0344903468 0.7573443303 -1.9140223943 0 1.2439277133 1.6512593879 -0.1874007243 0 -0.8888518143 -2.0799652988 -0.4849326479 0 -1.4160279347 -1.4969317647 0.0983616129 0 -0.4540145491 1.1074889478 2.3230260447 0 -1.2026569538 0.68334284 1.836321733 0 1.4405191819 -2.7914651627 0.9418580856 0 1.8466948611 -3.5757860559 0.5483886764 0 3.0507194683 -0.5792520893 0.7970528198 0 3.6458411372 -0.5747779958 1.5578408836 0 2.5091595721 -1.3969127719 0.8846495674 0 -0.6231987686 -0.2405060492 -2.4438098988 0 -0.5523676137 -0.6300127439 -3.323586009 0 -0.6388857926 -0.9880123312 -1.7941459272 0 0.7905721967 1.9251173065 -1.6263089582 0 1.561253828 2.0653234056 -2.1915181568 0 0.3375852748 1.1237742631 -1.9821015146 0 -0.7956148396 1.9478131041 2.6544525799 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3771,-.1521,.8948;-2.6139,.3865,.1015;-3.2078,-.366,1.3376;.7277,1.344,1.3762;-.0887,-2.3141,.0244;1.2308,-3.045,1.8511;-2.7579,1.2179,-1.4372;-2.4569,2.1311,-1.3496;1.5475,1.4909,.7784;2.1358,.6533,.8058;-2.0345,.7573,-1.914;1.2439,1.6513,-.1874;-.8889,-2.08,-.4849;-1.416,-1.4969,.0984;-.454,1.1075,2.323;-1.2027,.6833,1.8363;1.4405,-2.7915,.9419;1.8467,-3.5758,.5484;3.0507,-.5793,.7971;3.6458,-.5748,1.5578;2.5092,-1.3969,.8847;-.6232,-.2405,-2.4438;-.5524,-.63,-3.3236;-.6389,-.988,-1.7941;.7906,1.9251,-1.6263;1.5613,2.0653,-2.1915;.3376,1.1238,-1.9821;-.7956,1.9478,2.6545; 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/ CONF169 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 45 605.1591537009 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) -0.0241046907 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987635 0.000000 0.965336 1.564233 0.000000 3.479930 3.702425 4.291137 0.000000 3.266273 3.698001 3.904924 3.984339 0.000000 4.722385 5.442244 5.209872 4.443185 2.369039 0.000000 2.731350 1.754920 3.226575 4.481113 4.662146 6.700411 0.000000 3.202574 2.274643 3.744344 4.265066 5.220626 7.115844 0.965453 0.000000 4.256259 4.358361 5.135555 1.025178 4.209911 4.671767 4.849731 4.579648 0.000000 4.585067 4.809001 5.465881 1.668815 3.790024 3.948354 5.412711 5.284067 1.023849 0.000000 2.972230 2.129724 3.634800 4.335824 4.120315 6.268690 0.981229 1.544054 4.540712 4.979870 0.000000 4.187518 4.070137 5.119864 1.675019 4.188619 5.119642 4.214765 3.908538 1.025026 1.666616 3.811605 0.000000 2.799193 3.066430 3.411340 4.219046 0.976948 3.298704 3.908481 4.575917 4.503654 4.276115 3.377145 4.308052 0.000000 1.834862 2.232057 2.454681 3.781425 1.560410 3.531932 3.395438 4.042548 4.262877 4.211807 3.084468 4.131360 0.978813 0.000000 2.706398 3.181197 3.274986 1.532622 4.138115 4.506080 4.411263 4.306631 2.557142 3.035672 4.535756 3.079113 4.270080 3.557753 0.000000 1.721540 2.255934 2.317419 2.091532 3.675354 4.452278 3.663387 3.717370 3.055287 3.493998 3.842200 3.319351 3.622508 2.796360 0.988558 0.000000 4.641443 5.219547 5.258032 4.218828 1.846138 0.966948 6.273894 6.683674 4.286802 3.516894 5.729380 4.588210 2.822753 3.247640 4.549585 4.456539 0.000000 5.448162 5.982975 6.039384 5.112857 2.369047 1.535599 6.937177 7.395334 5.080704 4.246796 6.316889 5.312882 3.284577 3.894807 5.511412 5.394210 0.966931 0.000000 5.445508 5.788285 6.285473 3.070910 3.669146 3.240840 6.477777 6.502862 2.558401 1.535085 5.915723 3.034605 4.406342 4.613257 4.178140 4.556911 2.740000 3.238939 0.000000 6.074075 6.498397 6.860387 3.497144 4.395848 3.467044 7.293266 7.281316 3.045886 2.086673 6.789297 3.710835 5.196340 5.348174 4.497149 5.016807 3.186939 3.641699 0.965913 0.000000 5.042372 5.480823 5.826838 3.305684 2.886204 2.298788 6.322192 6.488428 3.045554 2.085465 5.754836 3.470080 3.726768 4.004416 4.137796 4.360129 1.757851 2.302047 0.984647 1.556000 0.000000 3.772354 3.291616 4.582069 4.350616 3.267626 5.454265 2.774385 3.191239 4.253519 4.355524 1.807795 3.486591 2.700256 2.944456 4.956656 4.416876 4.714772 5.116417 4.910765 5.860857 4.714614 0.000000 4.620960 4.124871 5.371048 5.255761 3.776248 5.982430 3.440595 3.891960 5.072878 5.091620 2.471501 4.273937 3.205236 3.634169 5.908707 5.363994 5.180491 5.424506 5.473982 6.438659 5.260260 0.964748 0.000000 3.309215 3.063241 4.098105 4.166138 2.316940 4.584208 3.079573 3.637486 4.188476 4.141529 2.237935 3.618338 1.723045 2.108206 4.623463 4.036281 3.880990 4.285108 4.527094 5.455773 4.153713 0.990492 1.573161 0.000000 4.550302 4.116225 5.479157 3.058862 4.633423 6.081818 3.623177 3.265700 2.558163 3.056462 3.070415 1.533293 4.490422 4.421990 4.220753 4.183871 5.409627 6.008714 4.153651 4.953872 4.504924 2.712375 3.348571 3.249284 0.000000 5.472962 5.050598 6.411720 3.734115 5.178004 6.524385 4.465650 4.105899 3.025002 3.362660 3.836299 2.070901 5.108705 5.176622 5.035858 5.076669 5.781091 6.277793 4.259559 5.037195 4.727411 3.186273 3.607466 3.784360 0.965955 0.000000 4.156230 3.687331 5.080342 3.388031 4.003311 5.733255 3.144475 3.037044 3.036302 3.350667 2.401176 2.078617 3.742941 3.777775 4.377330 4.140855 5.009501 5.546770 4.240884 5.134280 4.391795 1.731341 2.380623 2.334195 0.986882 1.558119 0.000000 3.163379 3.501625 3.592535 2.078258 5.057696 5.447959 4.596169 4.338839 3.036216 3.699502 4.880880 3.510528 5.107586 4.334141 0.965753 1.560098 5.513078 6.475141 4.962890 5.224228 5.024035 5.550743 6.514699 5.332323 4.565241 5.389997 4.843637 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4923,1.2395,1.6239;2.2306,.8026,1.1346;1.9029,1.8374,2.2609;-.7043,-1.4449,1.3429;-.8189,2.0703,-.5294;-2.964,2.2762,.4546;3.3241,.0037,.0185;3.3808,-.9373,.2269;-1.0641,-1.9907,.5532;-1.8721,-1.5061,.1523;2.7639,.0517,-.7857;-.338,-2.0747,-.1654;.1453,2.1795,-.6427;.5442,1.943,.2192;-.2316,-.6293,2.5513;.4343,.0448,2.2697;-2.6488,1.8838,-.371;-3.1056,2.3689,-1.0717;-3.0803,-.8189,-.4992;-3.8956,-1.0287,-.0255;-2.9795,.1588,-.4402;1.4611,.2659,-2.0205;1.6371,.5107,-2.9369;.9138,.9905,-1.6248;.7578,-2.2305,-1.2265;.4217,-2.7457,-1.9713;.9835,-1.3425,-1.5931;.22,-1.1982,3.1879; 0.7637359 0.5509396 0.5135421 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= 1.21D-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= 566 566 566 566 566 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.776069284377 -688.792776802316 -0.016707517939 -688.792837980549 -0.000061178233 -688.792849407920 -0.000011427371 -688.792855559455 -0.000006151535 -688.792855606715 -0.000000047260 -688.792855638064 -0.000000031349 -688.792855638185 -0.000000000121 -688.792855638266 -0.000000000081 -688.792855638 9 6.862975719593e+02 -2.825036702667e+03 8.447989038429e+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. PT1405.300S Tue Aug 1 12:35:54 2023 -19.17238 -19.15057 -19.13869 -19.13746 -19.13661 -19.13427 -19.13248 -19.12809 -19.11732 -1.07663 -1.04007 -1.03222 -1.02941 -1.02242 -1.01679 -1.01464 -1.00975 -0.99745 -0.57519 -0.57410 -0.55173 -0.54983 -0.54625 -0.54582 -0.54404 -0.53869 -0.53099 -0.52609 -0.44834 -0.43359 -0.43055 -0.42496 -0.41040 -0.39807 -0.39723 -0.39443 -0.37455 -0.34512 -0.34329 -0.33856 -0.33773 -0.33272 -0.33183 -0.32837 -0.32119 -0.00282 0.02462 0.03866 0.04450 0.06554 0.07011 0.07571 0.09533 0.10131 0.11029 0.11956 0.12409 0.12620 0.13032 0.13594 0.13941 0.14582 0.15799 0.15983 0.17168 0.17463 0.17577 0.18409 0.18890 0.20048 0.20754 0.21087 0.21417 0.22065 0.22524 0.22607 0.24201 0.24405 0.25359 0.25968 0.26405 0.26772 0.27135 0.27850 0.28101 0.28151 0.28668 0.29850 0.30777 0.31186 0.31394 0.32021 0.32784 0.34093 0.34921 0.39772 0.40444 0.43414 0.44263 0.45466 0.46870 0.48239 0.48464 0.49200 0.49557 0.50770 0.51875 0.52484 0.52821 0.53487 0.54006 0.54880 0.55521 0.56386 0.57416 0.57900 0.58635 0.59733 0.60777 0.61582 0.62157 0.63378 0.63734 0.64710 0.67103 0.67870 0.68700 0.69818 0.71762 0.72103 0.72688 0.74938 0.75764 0.76821 0.77831 0.79023 0.80527 0.81171 0.81860 0.82525 0.83373 0.83866 0.85419 0.85874 0.86607 0.86828 0.87608 0.88732 0.89675 0.90149 0.91310 0.92178 0.92490 0.92780 0.92810 0.94071 0.94819 0.95766 0.96930 0.98387 0.99365 0.99844 1.00388 1.00971 1.01891 1.02206 1.02789 1.03518 1.04332 1.04517 1.05759 1.06893 1.07173 1.08325 1.09748 1.09965 1.10858 1.11765 1.12969 1.13324 1.13650 1.14374 1.15542 1.16522 1.16763 1.18096 1.18633 1.19895 1.20290 1.21210 1.21598 1.22213 1.23789 1.24455 1.26512 1.26915 1.27777 1.28484 1.30077 1.30973 1.32678 1.34131 1.34918 1.35306 1.35709 1.38784 1.38841 1.40540 1.43217 1.44069 1.45229 1.47031 1.47747 1.48984 1.50431 1.51754 1.53714 1.54030 1.55415 1.55871 1.56509 1.57583 1.57748 1.59839 1.61434 1.63066 1.64737 1.65163 1.67541 1.69530 1.70379 1.72720 1.74170 1.74623 1.76193 1.77077 1.79724 1.81348 1.84953 1.86650 1.92688 1.94660 1.95269 1.95788 1.98406 2.08779 2.09493 2.15592 2.19247 2.20348 2.22433 2.25097 2.25799 2.30356 2.32178 2.33802 2.37114 2.69692 2.71473 2.72217 2.72489 2.73216 2.74261 2.76010 2.77584 2.79752 2.80797 2.82004 2.83939 2.85880 2.87335 2.90841 2.91761 2.93535 2.96529 2.99424 3.09956 3.11524 3.12125 3.14007 3.14913 3.16184 3.17338 3.19052 3.19348 3.21732 3.22578 3.23801 3.25432 3.26266 3.27319 3.28615 3.30220 3.32064 3.33111 3.34565 3.35517 3.36044 3.36798 3.38786 3.39601 3.39878 3.40960 3.41983 3.43073 3.44476 3.45515 3.47627 3.48357 3.49322 3.50210 3.50912 3.51793 3.53191 3.53924 3.55644 3.56506 3.57459 3.57771 3.59910 3.62273 3.70656 3.78876 3.79907 3.80535 3.81214 3.84409 3.86219 3.89376 3.94981 3.99525 4.00110 4.00372 4.00887 4.01833 4.02478 4.04331 4.05351 4.07642 4.10073 4.11605 4.15356 4.17882 4.18812 4.20547 4.21343 4.21559 4.22456 4.25177 4.26051 4.31066 4.32604 4.33166 4.34098 4.35274 4.37215 4.39661 4.41232 4.42935 4.55763 4.61849 4.62842 4.63745 4.64455 4.65404 4.65623 4.69058 4.74550 4.75603 4.81740 4.82085 4.84202 4.85828 4.86452 4.88856 4.89443 4.92217 4.92795 5.04285 5.06226 5.08313 5.09019 5.13315 5.14291 5.14668 5.15097 5.15461 5.15957 5.16427 5.18442 5.19787 5.20813 5.21880 5.23667 5.25236 5.26094 5.27381 5.27883 5.28820 5.29567 5.30959 5.31620 5.33172 5.33625 5.36894 5.37527 5.38230 5.39944 5.41112 5.42498 5.42838 5.44193 5.44791 5.46845 5.47371 5.48235 5.49036 5.50765 5.53227 5.54460 5.55306 5.56162 5.57218 5.57529 5.58107 5.58445 5.58917 5.59612 5.60437 5.61425 5.62774 5.64635 5.65138 5.67093 5.68239 5.70888 5.71726 5.71799 5.72990 5.75040 5.78437 5.78822 5.80441 5.82224 5.85994 5.88378 5.91141 5.94086 5.96969 6.73505 6.74244 6.93060 6.94519 6.95092 6.96483 6.97458 6.97581 6.98258 6.98858 6.99547 7.01603 7.03348 7.03644 7.04474 7.04746 7.08685 7.11645 7.15524 14.36911 14.37781 14.38101 14.38552 14.38814 14.39417 14.39571 14.39890 14.40186 14.40620 14.40785 14.40883 14.41954 14.42360 14.43021 14.43325 14.43758 14.43830 14.44846 14.45126 14.45389 14.45956 14.46742 14.49817 14.50912 14.51239 14.52042 14.65299 14.66046 14.66281 14.66917 14.67732 14.68053 14.68675 14.69851 14.85561 14.86397 15.04187 15.04478 15.04571 15.04770 15.05402 15.05741 15.07043 15.07289 49.96630 49.97990 50.01091 50.01445 50.02209 50.04017 50.04843 50.06213 50.08099 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 -0.788959 0.500471 0.302172 0.621970 0.467758 0.291950 -0.746751 0.289951 -0.899617 0.636660 0.444237 0.640892 -0.901315 0.442225 -0.838971 0.531113 -0.599623 0.293870 -0.834098 0.311232 0.525001 -0.769568 0.300918 0.479944 -0.830450 0.309434 0.510490 0.309064 1.00000 -5.5334 -0.0989 0.8837 5.6044 -29.7544 -45.1518 -34.0851 -13.3030 3.2387 3.1029 6.5760 -8.8214 2.2453 -13.3030 3.2387 3.1029 -138.4807 0.8548 -8.4358 -33.1571 31.2972 14.3034 36.5723 -5.7196 3.4862 12.1001 -1111.9196 -817.6866 -460.2639 -147.3842 5.5534 -91.4285 74.0301 11.1484 -16.5255 -222.0072 -295.6050 -158.3700 -24.8929 42.1448 -3.8599 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES06 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF169 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7928556 RMSD=4.623e-09 Dipole=1.6809669,-0.6896405,1.2491773 Quadrupole=-2.9495114,1.5867292,1.3627822,-10.2125543,-2.2289551,-5.2906813 PG=C01 [X(H19O9)] 0 -2.377127031 -0.1520781998 0.8948387194 0 -2.6138982149 0.3864625866 0.1015310577 0 -3.2078301288 -0.3659515457 1.3376310938 0 0.7277192414 1.343966082 1.3761812284 0 -0.0887281349 -2.3140519464 0.0244136013 0 1.2308291206 -3.045022531 1.8511032571 0 -2.7578837287 1.2179347286 -1.4371910087 0 -2.4568571763 2.1310643646 -1.3495730052 0 1.547520598 1.490883004 0.778408844 0 2.1357671103 0.6533359334 0.805765266 0 -2.0344903468 0.7573443303 -1.9140223943 0 1.2439277133 1.6512593879 -0.1874007243 0 -0.8888518143 -2.0799652988 -0.4849326479 0 -1.4160279347 -1.4969317647 0.0983616129 0 -0.4540145491 1.1074889478 2.3230260447 0 -1.2026569538 0.68334284 1.836321733 0 1.4405191819 -2.7914651627 0.9418580856 0 1.8466948611 -3.5757860559 0.5483886764 0 3.0507194683 -0.5792520893 0.7970528198 0 3.6458411372 -0.5747779958 1.5578408836 0 2.5091595721 -1.3969127719 0.8846495674 0 -0.6231987686 -0.2405060492 -2.4438098988 0 -0.5523676137 -0.6300127439 -3.323586009 0 -0.6388857926 -0.9880123312 -1.7941459272 0 0.7905721967 1.9251173065 -1.6263089582 0 1.561253828 2.0653234056 -2.1915181568 0 0.3375852748 1.1237742631 -1.9821015146 0 -0.7956148396 1.9478131041 2.6544525799