Gaussian 16 GINC-CIBELES2-181 LAMSABHI Optimization acidity/ CONF42 water EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 17 17 30 30 198 (5D, 7F) 6-311+G(d,p) 45 45 C1[X(H11O6)] C1[X(H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 -1 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.2956,-.3313,-.8781;-2.1558,.7927,1.1548;.0841,-.276,-1.8154;.2606,1.307,-.3688;-1.0725,-.5624,-.1552;1.9416,-.1197,-.8137;.8769,-2.8775,-.4641;.6402,-1.9277,-.6399;-2.2162,1.6804,1.5805;-2.8049,2.1783,1.0049;1.7861,-2.8312,-.1588;2.9921,.7998,-.1733;-1.9439,-.7037,.3417;-1.7318,-1.3526,1.0194;.1945,2.2285,-.0208;-.5589,2.1808,.5854;2.9208,.0281,-.7402; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187272/Gau-20741.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187272/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/wa #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 acidity/ CONF42 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 -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 1 1 1 1 1 2 2 4 5 6 7 7 9 12 13 15 3 4 5 6 8 9 13 15 13 17 8 11 10 17 14 16 0.9624 1.716 1.5645 1.6608 1.6504 0.9864 1.7161 0.9873 1.0131 0.993 0.9945 0.9602 0.9622 0.9602 0.9619 0.9681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 3 4 4 4 5 5 6 8 2 2 2 5 4 6 1 1 1 1 1 1 1 1 1 1 7 9 13 13 13 15 17 4 5 6 8 5 6 8 6 8 8 11 10 5 14 14 16 12 103.2782 105.4415 104.3739 104.0077 89.198 83.5185 152.2367 150.1802 88.4532 84.8781 103.6211 104.1822 102.535 106.3573 104.4719 103.1044 103.6891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 9 1 1 1 1 9 1 1 1 1 2 4 5 6 8 2 4 5 6 8 13 15 13 17 7 13 15 13 17 7 4 2 16 11 14 4 2 16 11 14 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.4206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.8894 178.9685 180.7148 180.1687 180.4193 178.6403 181.6054 182.3106 182.6968 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 4 5 6 3 3 4 4 6 6 8 8 3 5 6 8 3 4 5 8 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 7 7 7 7 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 13 13 11 11 11 11 2 14 2 14 2 14 2 14 16 16 16 16 12 12 12 12 5 14 119.1934 -49.1845 -135.167 15.8269 -110.3541 139.2735 -6.8637 -117.2361 68.2639 -42.1086 145.501 35.1285 114.6153 9.2536 -141.9204 -73.3288 121.2655 19.3828 -56.7051 -135.4904 96.9153 -154.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 204 A 198 A 304 204 274.6384236664 17 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= 198 RedAO= T EigKep= 4.18D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 46 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00034 0.00068 0.00135 0.00228 0.00507 0.00583 0.01081 0.01230 0.01693 0.01909 0.02164 0.02243 0.02425 0.02592 0.02727 0.03086 0.03533 0.03773 0.04791 0.05316 0.05791 0.06221 0.06649 0.07101 0.08159 0.09759 0.11418 0.14218 0.16110 0.16274 0.16991 0.20610 0.42034 0.44581 0.46034 0.49359 0.50282 0.53181 0.54754 0.55023 0.55336 0.55491 0.57645 1.16673 -4.04928026e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.82227 3.25068 3.04571 3.16076 3.15201 1.86571 3.31481 1.87751 1.91133 1.88887 1.89047 1.82189 1.82311 1.82181 1.82301 1.84082 1.91013 1.88830 1.87651 1.89299 1.51696 1.42627 2.47600 2.51834 1.48889 1.45160 1.82455 1.83571 1.81154 1.95653 1.83524 1.81023 1.82436 3.01138 3.10047 3.10197 3.11535 3.10789 3.12817 3.09952 3.15775 3.15868 3.16918 1.84394 -1.19700 -2.56434 -0.01090 -2.07315 2.16113 -0.16703 -2.21593 1.06027 -0.98863 2.32397 0.27507 2.02746 0.14254 -2.41071 -1.21460 1.91129 0.02788 -1.25432 -2.50312 2.06414 -2.26573 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00023 0.00005 0.00016 0.00007 -0.00000 0.00012 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00015 -0.00002 -0.00005 -0.00004 -0.00002 0.00013 -0.00010 0.00006 -0.00011 -0.00003 -0.00002 -0.00001 -0.00006 -0.00003 0.00004 0.00002 0.00002 0.00006 0.00002 0.00004 -0.00006 -0.00003 0.00010 0.00006 -0.00004 -0.00009 -0.00008 -0.00054 -0.00077 -0.00060 -0.00049 -0.00045 -0.00042 -0.00030 -0.00026 -0.00012 -0.00009 -0.00038 -0.00034 0.00030 0.00031 0.00029 0.00048 -0.00129 -0.00151 -0.00166 -0.00134 -0.00022 -0.00019 0.00000 -0.00006 -0.00008 -0.00025 0.00007 -0.00000 0.00003 0.00001 0.00002 0.00004 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00007 0.00008 -0.00005 0.00005 -0.00000 0.00008 -0.00015 -0.00007 -0.00002 0.00001 -0.00001 0.00007 0.00001 -0.00007 -0.00001 0.00001 -0.00008 -0.00003 -0.00005 0.00003 0.00002 -0.00017 0.00001 0.00009 0.00008 0.00005 0.00028 0.00032 0.00034 0.00022 0.00009 0.00010 0.00008 0.00009 0.00022 0.00024 0.00017 0.00018 0.00007 -0.00002 0.00015 0.00008 -0.00010 -0.00006 -0.00020 -0.00016 -0.00007 -0.00015 0.00000 -0.00029 -0.00003 -0.00009 0.00015 -0.00001 0.00015 0.00004 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00013 0.00006 0.00003 -0.00009 0.00002 0.00013 -0.00003 -0.00009 -0.00018 -0.00005 -0.00000 -0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00003 -0.00000 -0.00007 0.00007 0.00004 -0.00001 -0.00002 -0.00026 -0.00045 -0.00026 -0.00027 -0.00036 -0.00032 -0.00022 -0.00017 0.00010 0.00014 -0.00021 -0.00016 0.00037 0.00029 0.00044 0.00056 -0.00139 -0.00157 -0.00186 -0.00150 -0.00029 -0.00034 1.82227 3.25039 3.04568 3.16067 3.15216 1.86570 3.31496 1.87754 1.91134 1.88889 1.89046 1.82190 1.82311 1.82181 1.82301 1.84081 1.91026 1.88836 1.87653 1.89290 1.51699 1.42639 2.47597 2.51825 1.48871 1.45156 1.82454 1.83569 1.81155 1.95651 1.83521 1.81024 1.82439 3.01136 3.10046 3.10196 3.11533 3.10789 3.12810 3.09958 3.15779 3.15866 3.16915 1.84368 -1.19745 -2.56460 -0.01117 -2.07352 2.16081 -0.16725 -2.21610 1.06037 -0.98849 2.32376 0.27491 2.02783 0.14284 -2.41027 -1.21404 1.90990 0.02631 -1.25618 -2.50462 2.06385 -2.26606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000004 0.001632 0.000343 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.815358e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 1 2 2 4 5 6 7 7 9 12 13 15 3 4 5 6 8 9 13 15 13 17 8 11 10 17 14 16 0.9643 1.7202 1.6117 1.6726 1.668 0.9873 1.7541 0.9935 1.0114 0.9995 1.0004 0.9641 0.9647 0.9641 0.9647 0.9741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 3 4 4 4 5 5 6 8 2 2 2 5 4 6 1 1 1 1 1 1 1 1 1 1 7 9 13 13 13 15 17 4 5 6 8 5 6 8 6 8 8 11 10 5 14 14 16 12 109.4422 108.1918 107.516 108.4605 86.9157 81.719 141.8641 144.29 85.3071 83.1707 104.5388 105.1782 103.7934 112.101 105.1513 103.7185 104.528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A18 A19 A20 A21 A22 A23 A24 A25 A26 9 1 1 1 1 9 1 1 1 2 4 5 6 8 2 4 5 6 13 15 13 17 7 13 15 13 17 4 2 16 11 14 4 2 16 11 -1 -1 -1 -1 -1 -2 -2 -2 -2 172.5394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.6441 177.7298 178.4965 178.0692 179.231 177.5893 180.9257 180.9789 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 4 5 6 3 3 4 4 6 6 8 8 3 5 6 8 3 4 5 8 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 7 7 7 7 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 13 11 11 11 11 2 14 2 14 2 14 2 14 16 16 16 16 12 12 12 12 5 105.65 -68.5833 -146.9261 -0.6243 -118.7829 123.8238 -9.5701 -126.9635 60.7491 -56.6443 133.1537 15.7604 116.1651 8.1672 -138.1235 -69.5914 109.509 1.5974 -71.867 -143.418 118.2666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0133543829 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.2956,-.3313,-.8781;-2.1558,.7927,1.1548;.0841,-.276,-1.8154;.2606,1.307,-.3688;-1.0725,-.5624,-.1553;1.9416,-.1197,-.8137;.8769,-2.8775,-.4641;.6402,-1.9277,-.6399;-2.2162,1.6804,1.5805;-2.8049,2.1783,1.0049;1.7861,-2.8312,-.1588;2.9921,.7998,-.1733;-1.9439,-.7037,.3417;-1.7318,-1.3526,1.0194;.1945,2.2285,-.0208;-.5589,2.1808,.5854;2.9208,.0281,-.7402; 0.000000 3.377230 0.000000 0.962443 3.870577 0.000000 1.716003 2.902481 2.151655 0.000000 1.564526 2.173973 2.043495 2.305917 0.000000 1.660773 4.636414 2.116144 2.249317 3.116806 0.000000 2.644303 5.028750 3.036843 4.230702 3.042210 2.976804 0.000000 1.650443 4.294103 2.102198 3.268161 2.243280 2.234440 0.994497 0.000000 4.049832 0.986351 4.544337 3.173847 3.057975 5.124465 5.875549 5.109587 0.000000 4.411087 1.537495 4.724862 3.470367 3.443702 5.578377 6.424587 5.606620 0.962249 0.000000 2.998069 5.513313 3.488606 4.415431 3.649513 2.793825 0.960224 1.536501 6.276789 6.894010 0.000000 3.007859 5.316469 3.508598 2.785121 4.286859 1.535976 4.252239 3.631608 5.565769 6.074085 3.826118 0.000000 2.577284 1.716136 2.991506 3.067125 1.013092 4.095567 3.651294 3.023209 2.700470 3.080108 4.323203 5.185602 0.000000 2.958689 2.190944 3.534467 3.601300 1.561643 4.286490 3.366195 2.951344 3.122238 3.690406 3.993723 5.326383 0.961924 0.000000 2.701502 2.994544 3.083073 0.987288 3.068021 3.032438 5.170498 4.225698 2.945472 3.170318 5.306003 3.145086 3.647195 4.197213 0.000000 3.030293 2.191151 3.494692 1.531466 2.887486 3.674540 5.361820 4.451846 1.996832 2.284922 5.583261 3.884872 3.209031 3.748135 0.968111 0.000000 2.653211 5.472383 3.048795 2.974929 4.078859 0.992976 3.563204 3.006038 5.874011 6.360234 3.130722 0.960183 5.037013 5.162219 3.576627 4.301046 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.7017,-.0313,.65;2.4767,-.7004,-.2754;-.8382,-.0174,1.6026;.4236,1.2388,.3946;.4459,-1.0669,.4086;-1.7945,1.0717,.0608;-2.4258,-1.8201,-.2555;-1.7752,-1.1621,.1089;3.1695,-.0499,-.5394;3.6908,.0766,.2595;-2.9753,-1.2941,-.8415;-1.8421,2.3597,-.7747;1.193,-1.7252,.2216;.9047,-2.1989,-.5644;1.1127,1.9211,.2093;1.8618,1.3961,-.1077;-2.42,1.7425,-.3198; 2.0347084 1.0908103 0.7530508 -19.11283 -19.10579 -19.10100 -19.10024 -19.09488 -19.05997 -1.00808 -0.99389 -0.98948 -0.98748 -0.98326 -0.91605 -0.52175 -0.51703 -0.51140 -0.50744 -0.50080 -0.42485 -0.40622 -0.39283 -0.38822 -0.38032 -0.36421 -0.31427 -0.31046 -0.30653 -0.30565 -0.30213 -0.27053 -0.26942 0.01582 0.04854 0.06223 0.08496 0.09057 0.10630 0.12208 0.12875 0.13477 0.14704 0.15042 0.15713 0.16433 0.17745 0.18707 0.19017 0.19719 0.20516 0.22365 0.22726 0.23455 0.24078 0.25187 0.25504 0.26464 0.27842 0.29131 0.31644 0.31974 0.32666 0.33501 0.34049 0.38465 0.42925 0.47841 0.50795 0.52027 0.53047 0.53397 0.55354 0.59777 0.60201 0.60958 0.63467 0.64199 0.66435 0.92204 0.95052 0.95588 0.96206 0.97980 0.98864 1.00805 1.01483 1.01658 1.02464 1.04420 1.05471 1.06765 1.07488 1.10641 1.12927 1.21948 1.22930 1.23659 1.26178 1.27251 1.27664 1.30151 1.31625 1.32042 1.33241 1.35787 1.39589 1.42957 1.45200 1.46132 1.48157 1.49243 1.50999 1.52113 1.53037 1.55938 1.57651 1.60858 1.62902 1.63769 1.68821 1.75258 1.76885 1.78548 1.79433 1.85177 2.03890 2.05523 2.06846 2.08514 2.08866 2.25702 2.35968 2.45930 2.46450 2.49607 2.54500 2.57182 2.58418 2.62484 2.65937 2.69723 2.74529 2.76677 2.79415 2.82404 2.88803 2.93074 3.09027 3.09319 3.10823 3.11455 3.12844 3.13512 3.14441 3.15016 3.15752 3.17518 3.20834 3.21374 3.25144 3.31736 3.34349 3.34668 3.35659 3.37694 3.66888 3.69899 3.70704 3.72579 3.78628 3.89964 3.92230 3.93215 3.95896 3.96549 3.99796 4.96186 4.96445 4.96914 5.01621 5.03439 5.20876 5.24100 5.33687 5.35564 5.36345 5.40729 5.44059 5.60795 5.65712 5.67866 5.70776 5.72448 5.78194 49.88524 49.89508 49.91457 49.92572 49.94180 50.03310 1-A. 2.9621 -1.2021 -0.0424 3.1971 -67.6227 -65.7607 -41.3590 -3.4822 6.6556 1.3115 -9.3753 -7.5132 16.8885 -3.4822 6.6556 1.3115 45.7370 -0.3335 4.6708 18.2941 -1.9439 20.0219 -9.6755 -1.7095 -17.1986 1.9916 -1223.0862 -692.7224 -82.7289 57.6289 128.2917 -73.8585 -7.2513 4.7248 0.4095 -399.9827 -208.9410 -113.5724 12.6153 -6.1980 -2.0636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.3014,-.3317,-1.0232;-2.1152,.8115,1.1621;.1395,-.3326,-1.9739;.251,1.2842,-.4355;-1.1071,-.5563,-.2727;1.9428,-.108,-.7924;.8417,-2.8173,-.2189;.6488,-1.8914,-.545;-2.0777,1.6763,1.6371;-2.8626,2.1573,1.3483;1.7922,-2.8238,-.0573;3.007,.8944,-.2682;-1.9804,-.6656,.2257;-1.8555,-1.4406,.7863;.2124,2.196,-.0426;-.5522,2.1558,.5596;2.9227,.0051,-.6309; 0.000000 3.452921 0.000000 0.964304 4.028303 0.000000 1.720188 2.893887 2.234547 0.000000 1.611720 2.223951 2.120838 2.293107 0.000000 1.672600 4.597056 2.167567 2.219877 3.126188 0.000000 2.667780 4.880464 3.121892 4.149453 2.985447 2.980166 0.000000 1.667973 4.226096 2.175004 3.202305 2.222587 2.217258 1.000392 0.000000 4.095034 0.987292 4.689421 3.141988 3.094142 5.024974 5.670964 4.992371 0.000000 4.672258 1.550565 5.123399 3.693049 3.615644 5.727636 6.397206 5.683867 0.964749 0.000000 3.060403 5.474459 3.551105 4.403836 3.686958 2.817544 0.964104 1.553873 6.172280 6.960819 0.000000 3.064900 5.318805 3.554918 2.788496 4.362391 1.553050 4.297329 3.660371 5.485978 6.217748 3.917250 0.000000 2.622586 1.754123 3.072924 3.036100 1.011434 4.091335 3.576589 3.001567 2.736007 3.163379 4.355478 5.248978 0.000000 3.025967 2.298028 3.581371 3.654423 1.569614 4.323806 3.190719 2.871785 3.238559 3.778217 3.991248 5.496199 0.964696 0.000000 2.712636 2.964087 3.182571 0.993534 3.060872 2.977332 5.055640 4.141175 2.887245 3.375197 5.262455 3.091090 3.615081 4.264758 0.000000 3.069489 2.147841 3.617946 1.547597 2.890749 3.630109 5.223113 4.363803 1.928261 2.441340 5.538314 3.865799 3.179905 3.832061 0.974118 0.000000 2.671843 5.407954 3.108687 2.968587 4.084499 0.999548 3.530744 2.962258 5.739426 6.482214 3.099985 0.964060 5.022393 5.189432 3.534353 4.256512 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.7462,-.0318,.8097;2.4618,-.6492,-.3083;-.9447,-.039,1.7533;.3905,1.2146,.4732;.4507,-1.0768,.5394;-1.7892,1.056,.0842;-2.2695,-1.8409,-.4249;-1.7173,-1.16,.0571;3.0754,.0398,-.6597;3.8415,.0185,-.0737;-2.9397,-1.3252,-.8879;-1.8615,2.432,-.6322;1.2207,-1.703,.3444;.8833,-2.3193,-.3167;1.0603,1.9067,.2293;1.8214,1.3893,-.0901;-2.4153,1.6865,-.3736; 1.9798686 1.1160970 0.7806356 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 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= 198 RedAO= T EigKep= 6.18D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 1.16539830e+00 -4.72940089e-01 -1.66691716e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 0.000453205 0.000830205 -0.001860251 0.000272601 -0.002261072 -0.000845655 -0.000631426 0.000201128 -0.002553302 0.000503318 -0.004972500 -0.001491136 0.002256325 -0.000002298 -0.000966590 -0.004938446 -0.000784367 0.000004787 -0.001885303 -0.005163049 0.000023769 -0.001382235 0.004665325 -0.000437899 0.001533950 0.002339491 0.001756208 -0.002279674 0.002007802 -0.000654879 0.004035284 -0.001005984 0.001279588 0.001435738 0.003441840 0.002274188 -0.003250130 0.000456379 0.000424042 -0.000241876 -0.002708530 0.001940704 0.002865041 0.004808282 -0.000191395 -0.003580859 0.000253020 0.002784745 0.004834489 -0.002105671 -0.001486922 0.005163049 0.002393791 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.399851424379 -458.399851982930 -0.000000558551 -458.399851987314 -0.000000004384 -458.399851988189 -0.000000000875 -458.399851988642 -0.000000000453 -458.399851988654 -0.000000000011 -458.399851989 6 4.568348207989e+02 -1.644312368578e+03 4.545425336452e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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) PT8178.900S Tue Jul 18 13:25:19 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.134916 0.429760 0.276562 0.405279 0.461824 0.430333 -0.767324 0.432431 -0.741649 0.304353 0.302589 0.302595 -0.795705 0.305580 -0.802487 0.355662 -0.764888 -1.00000 -19.11577 -19.10840 -19.10181 -19.10164 -19.09359 -19.05971 -1.00777 -0.99244 -0.98891 -0.98578 -0.97917 -0.91301 -0.52597 -0.51641 -0.51195 -0.50860 -0.49955 -0.42312 -0.40435 -0.39021 -0.38491 -0.38076 -0.36189 -0.31502 -0.31235 -0.30714 -0.30510 -0.30025 -0.27022 -0.26904 0.01607 0.04909 0.06185 0.08277 0.09224 0.10505 0.11823 0.12995 0.13567 0.14809 0.15127 0.15932 0.17043 0.17607 0.18442 0.18826 0.19804 0.20119 0.22510 0.22668 0.23512 0.24353 0.25274 0.25495 0.26466 0.27704 0.28696 0.30476 0.31226 0.31608 0.32036 0.32537 0.36181 0.39014 0.47321 0.50617 0.52377 0.52985 0.53803 0.56328 0.59188 0.59401 0.60054 0.62136 0.63690 0.64518 0.93251 0.94895 0.95804 0.96955 0.97897 0.98430 1.00758 1.01173 1.01685 1.02097 1.04794 1.05757 1.07052 1.08396 1.10530 1.12426 1.21207 1.22017 1.22286 1.25762 1.26504 1.28882 1.30775 1.31810 1.32672 1.34331 1.35545 1.39039 1.40947 1.44498 1.46944 1.48308 1.48681 1.49025 1.50308 1.55171 1.57348 1.59475 1.60685 1.63333 1.63715 1.67379 1.75176 1.75907 1.76838 1.78237 1.86623 2.03043 2.05467 2.06803 2.08094 2.08709 2.26314 2.33165 2.44438 2.45804 2.49014 2.52848 2.53685 2.56442 2.60380 2.62354 2.69105 2.72504 2.76220 2.78331 2.80053 2.87894 2.89273 3.07883 3.08470 3.08797 3.10202 3.12423 3.12674 3.14206 3.14747 3.16405 3.17693 3.19785 3.21407 3.23146 3.30594 3.33005 3.33692 3.34259 3.36087 3.67277 3.70206 3.70856 3.72131 3.75431 3.89774 3.91077 3.92038 3.93880 3.94347 3.98181 4.95788 4.96153 4.97162 5.00776 5.01285 5.20580 5.21529 5.33401 5.34476 5.34971 5.39564 5.42137 5.61106 5.63826 5.66033 5.68833 5.70483 5.76454 49.87657 49.88245 49.90914 49.91215 49.93224 50.02245 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.124625 0.417282 0.281523 0.394016 0.439969 0.421123 -0.764187 0.419627 -0.744401 0.312959 0.306475 0.307235 -0.777867 0.311456 -0.807871 0.373151 -0.765865 -1.00000 1.26748723e+00 -6.66183951e-01 2.52350713e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2216 -1.6933 0.6414 3.6956 -59.2590 -62.5853 -44.4299 -4.6184 2.9196 0.9071 -3.8343 -7.1606 10.9949 -4.6184 2.9196 0.9071 64.5146 -0.0626 8.1154 14.2581 -9.6862 17.0343 -11.7448 -0.7542 -12.4532 2.5014 -1000.7833 -651.5624 -108.4041 52.5904 83.4898 -86.0045 -10.5710 1.4355 0.4552 -370.0111 -216.9315 -124.5582 13.2044 -14.3040 1.0115 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.399852 7.349E-9 6.571E-6 1.3067464,-7.0647675,5.7580211,-1.2544222,3.5841464,-3.4344339 C01 [X(H11O6)] -1.4195549 0.1897752 0.2507092 0.000000912 0.000015382 0.000012542 -0.000003800 0.000003882 0.000003956 0.000000537 -0.000005318 -0.000000193 0.000000503 -0.000010352 -0.000005691 0.000013607 -0.000008817 -0.000005721 -0.000019346 -0.000003930 -0.000007107 0.000007059 0.000005843 -0.000000080 -0.000005115 -0.000003850 -0.000005118 0.000005808 -0.000002812 0.000001635 0.000000077 -0.000002490 0.000002625 -0.000001027 -0.000002226 -0.000001331 0.000001090 -0.000001063 -0.000005385 -0.000012447 0.000007784 -0.000004701 0.000007922 -0.000005328 0.000007134 0.000003649 0.000009037 0.000001336 -0.000005293 -0.000002554 0.000002755 0.000005863 0.000006812 0.000003343 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.3014,-.3317,-1.0232;-2.1152,.8115,1.1621;.1395,-.3326,-1.9739;.251,1.2842,-.4355;-1.1071,-.5563,-.2727;1.9428,-.108,-.7924;.8417,-2.8173,-.2189;.6488,-1.8914,-.545;-2.0777,1.6763,1.6371;-2.8626,2.1573,1.3483;1.7922,-2.8238,-.0573;3.007,.8944,-.2682;-1.9804,-.6656,.2257;-1.8555,-1.4406,.7863;.2124,2.196,-.0426;-.5522,2.1558,.5596;2.9227,.0051,-.6309; Gaussian 16 GINC-CIBELES2-181 LAMSABHI Optimization acidity/ CONF42 water EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.3014,-.3317,-1.0232;-2.1152,.8115,1.1621;.1395,-.3326,-1.9739;.251,1.2842,-.4355;-1.1071,-.5563,-.2727;1.9428,-.108,-.7924;.8417,-2.8173,-.2189;.6488,-1.8914,-.545;-2.0777,1.6763,1.6371;-2.8626,2.1573,1.3483;1.7922,-2.8238,-.0573;3.007,.8944,-.2682;-1.9804,-.6656,.2257;-1.8555,-1.4406,.7863;.2124,2.196,-.0426;-.5522,2.1558,.5596;2.9227,.0051,-.6309; Optimization acidity/ CONF42 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/water/CONF42/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 1 2 2 4 5 6 7 7 9 12 13 15 3 4 5 6 8 9 13 15 13 17 8 11 10 17 14 16 0.9643 1.7202 1.6117 1.6726 1.668 0.9873 1.7541 0.9935 1.0114 0.9995 1.0004 0.9641 0.9647 0.9641 0.9647 0.9741 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 3 4 4 4 5 5 6 8 2 2 2 5 4 6 1 1 1 1 1 1 1 1 1 1 7 9 13 13 13 15 17 4 5 6 8 5 6 8 6 8 8 11 10 5 14 14 16 12 109.4422 108.1918 107.516 108.4605 86.9157 81.719 141.8641 144.29 85.3071 83.1707 104.5388 105.1782 103.7934 112.101 105.1513 103.7185 104.528 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 9 1 1 1 1 9 1 1 1 1 2 4 5 6 8 2 4 5 6 8 13 15 13 17 7 13 15 13 17 7 4 2 16 11 14 4 2 16 11 14 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.5394 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.6441 177.7298 178.4965 178.0692 179.231 177.5893 180.9257 180.9789 181.5806 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 4 5 6 3 3 4 4 6 6 8 8 3 5 6 8 3 4 5 8 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 7 7 7 7 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 13 13 11 11 11 11 2 14 2 14 2 14 2 14 16 16 16 16 12 12 12 12 5 14 105.65 -68.5833 -146.9261 -0.6243 -118.7829 123.8238 -9.5701 -126.9635 60.7491 -56.6443 133.1537 15.7604 116.1651 8.1672 -138.1235 -69.5914 109.509 1.5974 -71.867 -143.418 118.2666 -129.8165 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00024 0.00027 0.00117 0.00189 0.00223 0.00258 0.00389 0.00589 0.00648 0.00902 0.01284 0.01427 0.01491 0.01661 0.01781 0.01930 0.02068 0.02263 0.02428 0.02520 0.02633 0.02719 0.02958 0.03173 0.03394 0.05713 0.06450 0.08357 0.12542 0.12604 0.13262 0.18232 0.36532 0.41061 0.41572 0.43834 0.45168 0.46235 0.52488 0.52780 0.52838 0.52958 0.53009 0.69512 Angle between quadratic step and forces= 82.10 degrees. 1 2 3 0.00135705 0.00000539 0.00000000 0.00000547 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.82227 3.25068 3.04571 3.16076 3.15201 1.86571 3.31481 1.87751 1.91133 1.88887 1.89047 1.82189 1.82311 1.82181 1.82301 1.84082 1.91013 1.88830 1.87651 1.89299 1.51696 1.42627 2.47600 2.51834 1.48889 1.45160 1.82455 1.83571 1.81154 1.95653 1.83524 1.81023 1.82436 3.01138 3.10047 3.10197 3.11535 3.10789 3.12817 3.09952 3.15775 3.15868 3.16918 1.84394 -1.19700 -2.56434 -0.01090 -2.07315 2.16113 -0.16703 -2.21593 1.06027 -0.98863 2.32397 0.27507 2.02746 0.14254 -2.41071 -1.21460 1.91129 0.02788 -1.25432 -2.50312 2.06414 -2.26573 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00032 -0.00034 -0.00077 0.00038 -0.00001 0.00027 0.00004 0.00007 0.00011 -0.00005 -0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00009 0.00010 -0.00010 -0.00088 0.00036 0.00042 0.00079 -0.00002 -0.00025 -0.00008 0.00006 -0.00000 -0.00022 -0.00075 -0.00010 -0.00007 0.00015 -0.00010 -0.00022 -0.00015 -0.00038 0.00005 -0.00028 -0.00002 0.00006 -0.00004 -0.00006 -0.00058 -0.00055 -0.00056 -0.00047 -0.00107 -0.00008 -0.00087 0.00013 0.00036 0.00136 -0.00007 0.00092 0.00113 0.00091 0.00118 0.00119 -0.00647 -0.00674 -0.00822 -0.00747 0.00126 0.00068 0.00000 -0.00032 -0.00034 -0.00077 0.00038 -0.00001 0.00027 0.00004 0.00007 0.00011 -0.00005 -0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00009 0.00010 -0.00010 -0.00088 0.00036 0.00042 0.00079 -0.00002 -0.00025 -0.00008 0.00006 -0.00000 -0.00022 -0.00075 -0.00010 -0.00007 0.00015 -0.00010 -0.00022 -0.00015 -0.00038 0.00005 -0.00028 -0.00002 0.00006 -0.00004 -0.00006 -0.00058 -0.00055 -0.00056 -0.00047 -0.00107 -0.00008 -0.00087 0.00013 0.00036 0.00136 -0.00007 0.00092 0.00113 0.00091 0.00118 0.00119 -0.00647 -0.00674 -0.00822 -0.00747 0.00126 0.00068 1.82227 3.25037 3.04537 3.15999 3.15240 1.86570 3.31508 1.87755 1.91140 1.88898 1.89042 1.82189 1.82311 1.82180 1.82303 1.84083 1.91022 1.88840 1.87641 1.89211 1.51733 1.42668 2.47679 2.51832 1.48864 1.45152 1.82460 1.83570 1.81132 1.95578 1.83514 1.81016 1.82451 3.01128 3.10026 3.10182 3.11498 3.10794 3.12789 3.09950 3.15781 3.15864 3.16912 1.84336 -1.19755 -2.56490 -0.01136 -2.07423 2.16106 -0.16790 -2.21580 1.06063 -0.98727 2.32390 0.27599 2.02859 0.14345 -2.40953 -1.21341 1.90482 0.02114 -1.26254 -2.51058 2.06540 -2.26504 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000004 0.007282 0.001357 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.121274e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 274.5415889929 17 17 17 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) -0.0132524484 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.452921 0.000000 0.964304 4.028303 0.000000 1.720188 2.893887 2.234547 0.000000 1.611720 2.223951 2.120838 2.293107 0.000000 1.672600 4.597056 2.167567 2.219877 3.126188 0.000000 2.667780 4.880464 3.121892 4.149453 2.985447 2.980166 0.000000 1.667973 4.226096 2.175004 3.202305 2.222587 2.217258 1.000392 0.000000 4.095034 0.987292 4.689421 3.141988 3.094142 5.024974 5.670964 4.992371 0.000000 4.672258 1.550565 5.123399 3.693049 3.615644 5.727636 6.397206 5.683867 0.964749 0.000000 3.060403 5.474459 3.551105 4.403836 3.686958 2.817544 0.964104 1.553873 6.172280 6.960819 0.000000 3.064900 5.318805 3.554918 2.788496 4.362391 1.553050 4.297329 3.660371 5.485978 6.217748 3.917250 0.000000 2.622586 1.754123 3.072924 3.036100 1.011434 4.091335 3.576589 3.001567 2.736007 3.163379 4.355478 5.248978 0.000000 3.025967 2.298028 3.581371 3.654423 1.569614 4.323806 3.190719 2.871785 3.238559 3.778217 3.991248 5.496199 0.964696 0.000000 2.712636 2.964087 3.182571 0.993534 3.060872 2.977332 5.055640 4.141175 2.887245 3.375197 5.262455 3.091090 3.615081 4.264758 0.000000 3.069489 2.147841 3.617946 1.547597 2.890749 3.630109 5.223113 4.363803 1.928261 2.441340 5.538314 3.865799 3.179905 3.832061 0.974118 0.000000 2.671843 5.407954 3.108687 2.968587 4.084499 0.999548 3.530744 2.962258 5.739426 6.482214 3.099985 0.964060 5.022393 5.189432 3.534353 4.256512 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.7462,-.0318,.8097;2.4618,-.6492,-.3083;-.9447,-.039,1.7533;.3905,1.2146,.4732;.4507,-1.0768,.5394;-1.7892,1.056,.0842;-2.2695,-1.8409,-.4249;-1.7173,-1.16,.0571;3.0754,.0398,-.6597;3.8415,.0185,-.0737;-2.9397,-1.3252,-.8879;-1.8615,2.432,-.6322;1.2207,-1.703,.3444;.8833,-2.3193,-.3167;1.0603,1.9067,.2293;1.8214,1.3893,-.0901;-2.4153,1.6865,-.3736; 1.9798686 1.1160970 0.7806356 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= 198 RedAO= T EigKep= 6.18D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.399851988659 -458.399851989 1 4.568348181834e+02 -1.644312347717e+03 4.545425153997e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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. 5186 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343791. 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= 19701 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.33D-15 1.85D-09 XBig12= 3.02D+01 1.55D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.33D-15 1.85D-09 XBig12= 1.14D+00 1.57D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.70D-02 1.86D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 5.17D-05 9.85D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.28D-07 4.74D-05. 36 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.61D-10 1.42D-06. 3 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 1.11D-13 4.68D-08. 1 vectors produced by pass 7 Test12= 9.33D-15 1.85D-09 XBig12= 1.07D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 295 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.909 0.307 71.445 0.225 0.168 66.026 67.474 0.559 65.060 0.663 -0.031 60.565 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1082.700S Tue Jul 18 13:27:35 2023 -19.11577 -19.10840 -19.10181 -19.10164 -19.09359 -19.05971 -1.00777 -0.99244 -0.98891 -0.98578 -0.97917 -0.91301 -0.52597 -0.51641 -0.51195 -0.50860 -0.49955 -0.42312 -0.40435 -0.39021 -0.38491 -0.38076 -0.36189 -0.31502 -0.31235 -0.30714 -0.30510 -0.30025 -0.27022 -0.26904 0.01607 0.04909 0.06185 0.08277 0.09224 0.10505 0.11823 0.12995 0.13567 0.14809 0.15127 0.15932 0.17043 0.17607 0.18442 0.18826 0.19804 0.20119 0.22510 0.22668 0.23512 0.24353 0.25274 0.25495 0.26466 0.27704 0.28696 0.30476 0.31226 0.31608 0.32036 0.32537 0.36181 0.39014 0.47321 0.50617 0.52377 0.52985 0.53803 0.56328 0.59188 0.59401 0.60054 0.62136 0.63690 0.64518 0.93251 0.94895 0.95804 0.96955 0.97897 0.98430 1.00758 1.01173 1.01685 1.02097 1.04794 1.05757 1.07052 1.08396 1.10530 1.12426 1.21207 1.22017 1.22286 1.25762 1.26504 1.28882 1.30775 1.31810 1.32672 1.34331 1.35545 1.39039 1.40947 1.44498 1.46944 1.48308 1.48681 1.49025 1.50308 1.55171 1.57348 1.59475 1.60685 1.63333 1.63715 1.67379 1.75176 1.75907 1.76838 1.78237 1.86623 2.03043 2.05467 2.06803 2.08094 2.08709 2.26314 2.33165 2.44438 2.45804 2.49014 2.52848 2.53685 2.56442 2.60380 2.62354 2.69105 2.72504 2.76220 2.78331 2.80053 2.87894 2.89273 3.07883 3.08470 3.08797 3.10202 3.12423 3.12674 3.14206 3.14747 3.16405 3.17693 3.19785 3.21407 3.23146 3.30594 3.33005 3.33692 3.34259 3.36087 3.67277 3.70206 3.70856 3.72131 3.75431 3.89774 3.91077 3.92038 3.93880 3.94347 3.98181 4.95788 4.96153 4.97162 5.00776 5.01285 5.20580 5.21529 5.33401 5.34476 5.34971 5.39564 5.42137 5.61106 5.63826 5.66033 5.68833 5.70483 5.76454 49.87657 49.88245 49.90914 49.91215 49.93224 50.02245 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.124625 0.417282 0.281523 0.394016 0.439969 0.421123 -0.764187 0.419627 -0.744401 0.312959 0.306475 0.307235 -0.777867 0.311456 -0.807871 0.373150 -0.765865 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.843101 -0.038085 -0.014160 -0.026443 -0.040704 -0.037507 -1.00000 1.26748733e+00 -6.66183935e-01 2.52350844e-01 7.39093744e+01 3.07015366e-01 7.14453611e+01 2.24526559e-01 1.67738176e-01 6.60263222e+01 -9.3145 -3.9791 -0.0006 0.0002 0.0006 12.4281 21.1077 25.8627 47.7174 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6508 25.3436 47.5190 53.9527 60.8316 81.6602 94.4110 104.8057 161.9180 182.6073 210.2405 221.3348 242.2730 255.1221 278.6212 301.0969 403.4284 415.6138 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0.113392e+01 0.054581 0.125677 20 0.111189e+01 0.046061 0.106058 21 0.109222e+01 0.038308 0.088208 22 0.107739e+01 0.032373 0.074543 23 0.107516e+01 0.031471 0.072465 24 0.105270e+01 0.022303 0.051354 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.660807e+06 5.820075 13.401217 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2216 -1.6933 0.6414 3.6956 -59.2590 -62.5853 -44.4299 -4.6184 2.9196 0.9071 -3.8343 -7.1606 10.9949 -4.6184 2.9196 0.9071 64.5146 -0.0626 8.1154 14.2581 -9.6862 17.0343 -11.7448 -0.7542 -12.4532 2.5014 -1000.7833 -651.5624 -108.4041 52.5904 83.4898 -86.0045 -10.5710 1.4354 0.4552 -370.0111 -216.9315 -124.5582 13.2044 -14.3040 1.0115 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.399852 1.552E-9 6.564E-6 0.1301402 0.1457902 -458.2540617 -458.2531176 -458.3143101 1.3067472,-7.064767,5.7580198,-1.2544218,3.5841469,-3.4344344 C01 [X(H11O6)] -1.419555 0.1897752 0.2507091 -1.7839687 -0.0126168 0.17283 0.0015721 -1.7225314 0.0140927 0.1632491 0.0152627 -0.9664668 0.3648135 -0.0747981 -0.0997528 -0.0618377 0.9505367 0.2848571 -0.0819575 0.265364 0.5528243 0.3465795 -0.0057416 -0.0407545 -0.0015342 0.3577014 -0.0027927 -0.0389972 0.000105 0.1189607 0.3789066 -0.1116234 -0.0084533 -0.0823642 1.0828901 0.2931515 -0.0021823 0.3675656 0.5238708 1.1911676 0.1581871 -0.4878648 0.1936998 0.3844 -0.079287 -0.548941 -0.0624429 0.6818946 1.3020517 0.1816988 0.1416058 0.2111391 0.3846477 0.00264 0.2068956 0.0081985 0.4193292 -0.7122209 0.2141907 -0.0162659 0.2364468 -1.2946388 0.1181168 -0.0349497 0.1518717 -0.9927248 0.4120798 -0.2840772 0.072949 -0.2450431 1.2055163 -0.2588065 0.0744039 -0.3112274 0.4987538 -0.8354824 -0.028852 0.2493243 0.0059627 -1.124587 -0.0991841 0.244396 -0.1195466 -0.9543805 0.3034648 0.0467754 -0.063772 -0.0117612 0.3897098 -0.0239778 -0.0853347 0.0062841 0.3809334 0.2500547 -0.0143456 -0.027179 -0.0830514 0.356496 0.012522 -0.0069421 0.0273103 0.4380493 0.3590987 0.0719001 0.0202343 0.0049803 0.2677529 -0.0690085 -0.0088192 -0.0607212 0.4211546 -1.2567374 -0.1616093 0.3153284 -0.1457205 -0.9710196 -0.162244 0.3275035 -0.1604107 -1.061379 0.356266 0.0878402 -0.0244336 0.0347382 0.3136732 0.0647615 0.0183268 0.0423901 0.3765252 -0.9749744 0.0941299 0.037944 0.1300422 -1.2235028 -0.1771333 0.0538972 -0.1914558 -1.052442 0.649652 0.0281418 -0.1496692 -0.0298613 0.3575591 0.0017351 -0.1609515 -0.0470685 0.5429785 -1.3507512 -0.1892 -0.0920708 -0.1574075 -0.7146037 0.0805571 -0.1195967 0.0685212 -0.9278815 72.0721068|-1.0149498|72.4741508|-2.1606686|0.9157626|66.8348001 0.000000922 0.000015379 0.000012545 -0.000003799 0.000003858 0.000003942 0.000000536 -0.000005318 -0.000000201 0.000000499 -0.000010313 -0.000005673 0.000013568 -0.000008827 -0.000005700 -0.000019341 -0.000003931 -0.000007103 0.000007066 0.000005856 -0.000000085 -0.000005110 -0.000003866 -0.000005111 0.000005812 -0.000002797 0.000001654 0.000000068 -0.000002482 0.000002622 -0.000001038 -0.000002225 -0.000001333 0.000001089 -0.000001066 -0.000005387 -0.000012412 0.000007774 -0.000004698 0.000007919 -0.000005308 0.000007115 0.000003631 0.000009007 0.000001338 -0.000005267 -0.000002556 0.000002734 0.000005857 0.000006815 0.000003340 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.3014,-.3317,-1.0232;-2.1152,.8115,1.1621;.1395,-.3326,-1.9739;.251,1.2842,-.4355;-1.1071,-.5563,-.2727;1.9428,-.108,-.7924;.8417,-2.8173,-.2189;.6488,-1.8914,-.545;-2.0777,1.6763,1.6371;-2.8626,2.1573,1.3483;1.7922,-2.8238,-.0573;3.007,.8944,-.2682;-1.9804,-.6656,.2257;-1.8555,-1.4406,.7863;.2124,2.196,-.0426;-.5522,2.1558,.5596;2.9227,.0051,-.6309; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.3014,-.3317,-1.0232;-2.1152,.8115,1.1621;.1395,-.3326,-1.9739;.251,1.2842,-.4355;-1.1071,-.5563,-.2727;1.9428,-.108,-.7924;.8417,-2.8173,-.2189;.6488,-1.8914,-.545;-2.0777,1.6763,1.6371;-2.8626,2.1573,1.3483;1.7922,-2.8238,-.0573;3.007,.8944,-.2682;-1.9804,-.6656,.2257;-1.8555,-1.4406,.7863;.2124,2.196,-.0426;-.5522,2.1558,.5596;2.9227,.0051,-.6309; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #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 acidity/ CONF42 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 274.5415889929 17 17 17 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) -0.0132524484 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.452921 0.000000 0.964304 4.028303 0.000000 1.720188 2.893887 2.234547 0.000000 1.611720 2.223951 2.120838 2.293107 0.000000 1.672600 4.597056 2.167567 2.219877 3.126188 0.000000 2.667780 4.880464 3.121892 4.149453 2.985447 2.980166 0.000000 1.667973 4.226096 2.175004 3.202305 2.222587 2.217258 1.000392 0.000000 4.095034 0.987292 4.689421 3.141988 3.094142 5.024974 5.670964 4.992371 0.000000 4.672258 1.550565 5.123399 3.693049 3.615644 5.727636 6.397206 5.683867 0.964749 0.000000 3.060403 5.474459 3.551105 4.403836 3.686958 2.817544 0.964104 1.553873 6.172280 6.960819 0.000000 3.064900 5.318805 3.554918 2.788496 4.362391 1.553050 4.297329 3.660371 5.485978 6.217748 3.917250 0.000000 2.622586 1.754123 3.072924 3.036100 1.011434 4.091335 3.576589 3.001567 2.736007 3.163379 4.355478 5.248978 0.000000 3.025967 2.298028 3.581371 3.654423 1.569614 4.323806 3.190719 2.871785 3.238559 3.778217 3.991248 5.496199 0.964696 0.000000 2.712636 2.964087 3.182571 0.993534 3.060872 2.977332 5.055640 4.141175 2.887245 3.375197 5.262455 3.091090 3.615081 4.264758 0.000000 3.069489 2.147841 3.617946 1.547597 2.890749 3.630109 5.223113 4.363803 1.928261 2.441340 5.538314 3.865799 3.179905 3.832061 0.974118 0.000000 2.671843 5.407954 3.108687 2.968587 4.084499 0.999548 3.530744 2.962258 5.739426 6.482214 3.099985 0.964060 5.022393 5.189432 3.534353 4.256512 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.7462,-.0318,.8097;2.4618,-.6492,-.3083;-.9447,-.039,1.7533;.3905,1.2146,.4732;.4507,-1.0768,.5394;-1.7892,1.056,.0842;-2.2695,-1.8409,-.4249;-1.7173,-1.16,.0571;3.0754,.0398,-.6597;3.8415,.0185,-.0737;-2.9397,-1.3252,-.8879;-1.8615,2.432,-.6322;1.2207,-1.703,.3444;.8833,-2.3193,-.3167;1.0603,1.9067,.2293;1.8214,1.3893,-.0901;-2.4153,1.6865,-.3736; 1.9798686 1.1160970 0.7806356 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= 198 RedAO= T EigKep= 6.18D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.399851988657 -458.399851989 1 4.568348220387e+02 -1.644312349219e+03 4.545425130464e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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. PT38.800S Tue Jul 18 13:27:41 2023 -19.11577 -19.10840 -19.10181 -19.10164 -19.09359 -19.05971 -1.00777 -0.99244 -0.98891 -0.98578 -0.97917 -0.91301 -0.52597 -0.51641 -0.51195 -0.50860 -0.49955 -0.42312 -0.40435 -0.39021 -0.38491 -0.38076 -0.36189 -0.31502 -0.31235 -0.30714 -0.30510 -0.30025 -0.27022 -0.26904 0.01607 0.04909 0.06185 0.08277 0.09224 0.10505 0.11823 0.12995 0.13567 0.14809 0.15127 0.15932 0.17043 0.17607 0.18442 0.18826 0.19804 0.20119 0.22510 0.22668 0.23512 0.24353 0.25274 0.25495 0.26466 0.27704 0.28696 0.30476 0.31226 0.31608 0.32036 0.32537 0.36181 0.39014 0.47321 0.50617 0.52377 0.52985 0.53803 0.56328 0.59188 0.59401 0.60054 0.62136 0.63690 0.64518 0.93251 0.94895 0.95804 0.96955 0.97897 0.98430 1.00758 1.01173 1.01685 1.02097 1.04794 1.05757 1.07052 1.08396 1.10530 1.12426 1.21207 1.22017 1.22286 1.25762 1.26504 1.28882 1.30775 1.31810 1.32672 1.34331 1.35545 1.39039 1.40947 1.44498 1.46944 1.48308 1.48681 1.49025 1.50308 1.55171 1.57348 1.59475 1.60685 1.63333 1.63715 1.67379 1.75176 1.75907 1.76838 1.78237 1.86623 2.03043 2.05467 2.06803 2.08094 2.08709 2.26314 2.33165 2.44438 2.45804 2.49014 2.52848 2.53685 2.56442 2.60380 2.62354 2.69105 2.72504 2.76220 2.78331 2.80053 2.87894 2.89273 3.07883 3.08470 3.08797 3.10202 3.12423 3.12674 3.14206 3.14747 3.16405 3.17693 3.19785 3.21407 3.23146 3.30594 3.33005 3.33692 3.34259 3.36087 3.67277 3.70206 3.70856 3.72131 3.75431 3.89774 3.91077 3.92038 3.93880 3.94347 3.98181 4.95788 4.96153 4.97162 5.00776 5.01285 5.20580 5.21529 5.33401 5.34476 5.34971 5.39564 5.42137 5.61106 5.63826 5.66033 5.68833 5.70483 5.76454 49.87657 49.88245 49.90914 49.91215 49.93224 50.02245 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.124625 0.417282 0.281523 0.394016 0.439969 0.421123 -0.764187 0.419627 -0.744401 0.312959 0.306475 0.307235 -0.777867 0.311456 -0.807871 0.373151 -0.765865 -1.00000 3.2216 -1.6933 0.6414 3.6956 -59.2590 -62.5853 -44.4299 -4.6184 2.9196 0.9071 -3.8343 -7.1606 10.9949 -4.6184 2.9196 0.9071 64.5146 -0.0626 8.1154 14.2581 -9.6862 17.0343 -11.7448 -0.7542 -12.4532 2.5014 -1000.7833 -651.5623 -108.4041 52.5905 83.4898 -86.0045 -10.5710 1.4355 0.4552 -370.0111 -216.9315 -124.5582 13.2044 -14.3040 1.0115 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-181 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF42 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.399852 RMSD=2.436e-09 Dipole=-1.4195548,0.1897751,0.2507093 Quadrupole=1.3067459,-7.0647679,5.758022,-1.2544228,3.5841463,-3.4344335 PG=C01 [X(H11O6)] 0 0.3013753627 -0.3316678735 -1.0232475676 0 -2.1152098351 0.8115322838 1.1621297127 0 0.1394802562 -0.3326463228 -1.9738640275 0 0.2509519657 1.2842108319 -0.4355049364 0 -1.1071310865 -0.5562920206 -0.2727187378 0 1.9427914847 -0.1079748512 -0.792366332 0 0.8417239253 -2.8172581936 -0.2189374908 0 0.6487809256 -1.8913979122 -0.5450357672 0 -2.0777393959 1.6762706829 1.6370713313 0 -2.8626164386 2.1572518037 1.3483396556 0 1.7921516093 -2.8237569102 -0.0572536861 0 3.0069909012 0.8943754656 -0.2682133053 0 -1.9804323613 -0.6655747422 0.2256796504 0 -1.8555076507 -1.4406343664 0.786317883 0 0.2123819334 2.1959593036 -0.042647155 0 -0.5521929337 2.1558455892 0.5596172109 0 2.9227094663 0.0051373625 -0.6309303246 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.3014,-.3317,-1.0232;-2.1152,.8115,1.1621;.1395,-.3326,-1.9739;.251,1.2842,-.4355;-1.1071,-.5563,-.2727;1.9428,-.108,-.7924;.8417,-2.8173,-.2189;.6488,-1.8914,-.545;-2.0777,1.6763,1.6371;-2.8626,2.1573,1.3483;1.7922,-2.8238,-.0573;3.007,.8944,-.2682;-1.9804,-.6656,.2257;-1.8555,-1.4406,.7863;.2124,2.196,-.0426;-.5522,2.1558,.5596;2.9227,.0051,-.6309; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #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 acidity/ CONF42 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 274.5415889929 17 17 17 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) -0.0132524484 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.452921 0.000000 0.964304 4.028303 0.000000 1.720188 2.893887 2.234547 0.000000 1.611720 2.223951 2.120838 2.293107 0.000000 1.672600 4.597056 2.167567 2.219877 3.126188 0.000000 2.667780 4.880464 3.121892 4.149453 2.985447 2.980166 0.000000 1.667973 4.226096 2.175004 3.202305 2.222587 2.217258 1.000392 0.000000 4.095034 0.987292 4.689421 3.141988 3.094142 5.024974 5.670964 4.992371 0.000000 4.672258 1.550565 5.123399 3.693049 3.615644 5.727636 6.397206 5.683867 0.964749 0.000000 3.060403 5.474459 3.551105 4.403836 3.686958 2.817544 0.964104 1.553873 6.172280 6.960819 0.000000 3.064900 5.318805 3.554918 2.788496 4.362391 1.553050 4.297329 3.660371 5.485978 6.217748 3.917250 0.000000 2.622586 1.754123 3.072924 3.036100 1.011434 4.091335 3.576589 3.001567 2.736007 3.163379 4.355478 5.248978 0.000000 3.025967 2.298028 3.581371 3.654423 1.569614 4.323806 3.190719 2.871785 3.238559 3.778217 3.991248 5.496199 0.964696 0.000000 2.712636 2.964087 3.182571 0.993534 3.060872 2.977332 5.055640 4.141175 2.887245 3.375197 5.262455 3.091090 3.615081 4.264758 0.000000 3.069489 2.147841 3.617946 1.547597 2.890749 3.630109 5.223113 4.363803 1.928261 2.441340 5.538314 3.865799 3.179905 3.832061 0.974118 0.000000 2.671843 5.407954 3.108687 2.968587 4.084499 0.999548 3.530744 2.962258 5.739426 6.482214 3.099985 0.964060 5.022393 5.189432 3.534353 4.256512 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.7462,-.0318,.8097;2.4618,-.6492,-.3083;-.9447,-.039,1.7533;.3905,1.2146,.4732;.4507,-1.0768,.5394;-1.7892,1.056,.0842;-2.2695,-1.8409,-.4249;-1.7173,-1.16,.0571;3.0754,.0398,-.6597;3.8415,.0185,-.0737;-2.9397,-1.3252,-.8879;-1.8615,2.432,-.6322;1.2207,-1.703,.3444;.8833,-2.3193,-.3167;1.0603,1.9067,.2293;1.8214,1.3893,-.0901;-2.4153,1.6865,-.3736; 1.9798686 1.1160970 0.7806356 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= 198 RedAO= T EigKep= 6.18D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.399851988656 -458.399851989 1 4.568348220387e+02 -1.644312349219e+03 4.545425130464e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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. PT255.800S Tue Jul 18 13:28:17 2023 -19.11577 -19.10840 -19.10181 -19.10164 -19.09359 -19.05971 -1.00777 -0.99244 -0.98891 -0.98578 -0.97917 -0.91301 -0.52597 -0.51641 -0.51195 -0.50860 -0.49955 -0.42312 -0.40435 -0.39021 -0.38491 -0.38076 -0.36189 -0.31502 -0.31235 -0.30714 -0.30510 -0.30025 -0.27022 -0.26904 0.01607 0.04909 0.06185 0.08277 0.09224 0.10505 0.11823 0.12995 0.13567 0.14809 0.15127 0.15932 0.17043 0.17607 0.18442 0.18826 0.19804 0.20119 0.22510 0.22668 0.23512 0.24353 0.25274 0.25495 0.26466 0.27704 0.28696 0.30476 0.31226 0.31608 0.32036 0.32537 0.36181 0.39014 0.47321 0.50617 0.52377 0.52985 0.53803 0.56328 0.59188 0.59401 0.60054 0.62136 0.63690 0.64518 0.93251 0.94895 0.95804 0.96955 0.97897 0.98430 1.00758 1.01173 1.01685 1.02097 1.04794 1.05757 1.07052 1.08396 1.10530 1.12426 1.21207 1.22017 1.22286 1.25762 1.26504 1.28882 1.30775 1.31810 1.32672 1.34331 1.35545 1.39039 1.40947 1.44498 1.46944 1.48308 1.48681 1.49025 1.50308 1.55171 1.57348 1.59475 1.60685 1.63333 1.63715 1.67379 1.75176 1.75907 1.76838 1.78237 1.86623 2.03043 2.05467 2.06803 2.08094 2.08709 2.26314 2.33165 2.44438 2.45804 2.49014 2.52848 2.53685 2.56442 2.60380 2.62354 2.69105 2.72504 2.76220 2.78331 2.80053 2.87894 2.89273 3.07883 3.08470 3.08797 3.10202 3.12423 3.12674 3.14206 3.14747 3.16405 3.17693 3.19785 3.21407 3.23146 3.30594 3.33005 3.33692 3.34259 3.36087 3.67277 3.70206 3.70856 3.72131 3.75431 3.89774 3.91077 3.92038 3.93880 3.94347 3.98181 4.95788 4.96153 4.97162 5.00776 5.01285 5.20580 5.21529 5.33401 5.34476 5.34971 5.39564 5.42137 5.61106 5.63826 5.66033 5.68833 5.70483 5.76454 49.87657 49.88245 49.90914 49.91215 49.93224 50.02245 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.124625 0.417282 0.281523 0.394016 0.439969 0.421123 -0.764187 0.419627 -0.744401 0.312959 0.306475 0.307235 -0.777867 0.311456 -0.807871 0.373151 -0.765865 -1.00000 3.2216 -1.6933 0.6414 3.6956 -59.2590 -62.5853 -44.4299 -4.6184 2.9196 0.9071 -3.8343 -7.1606 10.9949 -4.6184 2.9196 0.9071 64.5146 -0.0626 8.1154 14.2581 -9.6862 17.0343 -11.7448 -0.7542 -12.4532 2.5014 -1000.7833 -651.5623 -108.4041 52.5905 83.4898 -86.0045 -10.5710 1.4355 0.4552 -370.0111 -216.9315 -124.5582 13.2044 -14.3040 1.0115 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-181 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF42 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.399852 RMSD=2.436e-09 Dipole=-1.4195548,0.1897751,0.2507093 Quadrupole=1.3067459,-7.0647679,5.758022,-1.2544228,3.5841463,-3.4344335 PG=C01 [X(H11O6)] 0 0.3013753627 -0.3316678735 -1.0232475676 0 -2.1152098351 0.8115322838 1.1621297127 0 0.1394802562 -0.3326463228 -1.9738640275 0 0.2509519657 1.2842108319 -0.4355049364 0 -1.1071310865 -0.5562920206 -0.2727187378 0 1.9427914847 -0.1079748512 -0.792366332 0 0.8417239253 -2.8172581936 -0.2189374908 0 0.6487809256 -1.8913979122 -0.5450357672 0 -2.0777393959 1.6762706829 1.6370713313 0 -2.8626164386 2.1572518037 1.3483396556 0 1.7921516093 -2.8237569102 -0.0572536861 0 3.0069909012 0.8943754656 -0.2682133053 0 -1.9804323613 -0.6655747422 0.2256796504 0 -1.8555076507 -1.4406343664 0.786317883 0 0.2123819334 2.1959593036 -0.042647155 0 -0.5521929337 2.1558455892 0.5596172109 0 2.9227094663 0.0051373625 -0.6309303246 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.3014,-.3317,-1.0232;-2.1152,.8115,1.1621;.1395,-.3326,-1.9739;.251,1.2842,-.4355;-1.1071,-.5563,-.2727;1.9428,-.108,-.7924;.8417,-2.8173,-.2189;.6488,-1.8914,-.545;-2.0777,1.6763,1.6371;-2.8626,2.1573,1.3483;1.7922,-2.8238,-.0573;3.007,.8944,-.2682;-1.9804,-.6656,.2257;-1.8555,-1.4406,.7863;.2124,2.196,-.0426;-.5522,2.1558,.5596;2.9227,.0051,-.6309; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #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 acidity/ CONF42 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 369 A 333 A 333 469 369 30 30 274.5415889929 17 17 17 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) -0.0132524484 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.452921 0.000000 0.964304 4.028303 0.000000 1.720188 2.893887 2.234547 0.000000 1.611720 2.223951 2.120838 2.293107 0.000000 1.672600 4.597056 2.167567 2.219877 3.126188 0.000000 2.667780 4.880464 3.121892 4.149453 2.985447 2.980166 0.000000 1.667973 4.226096 2.175004 3.202305 2.222587 2.217258 1.000392 0.000000 4.095034 0.987292 4.689421 3.141988 3.094142 5.024974 5.670964 4.992371 0.000000 4.672258 1.550565 5.123399 3.693049 3.615644 5.727636 6.397206 5.683867 0.964749 0.000000 3.060403 5.474459 3.551105 4.403836 3.686958 2.817544 0.964104 1.553873 6.172280 6.960819 0.000000 3.064900 5.318805 3.554918 2.788496 4.362391 1.553050 4.297329 3.660371 5.485978 6.217748 3.917250 0.000000 2.622586 1.754123 3.072924 3.036100 1.011434 4.091335 3.576589 3.001567 2.736007 3.163379 4.355478 5.248978 0.000000 3.025967 2.298028 3.581371 3.654423 1.569614 4.323806 3.190719 2.871785 3.238559 3.778217 3.991248 5.496199 0.964696 0.000000 2.712636 2.964087 3.182571 0.993534 3.060872 2.977332 5.055640 4.141175 2.887245 3.375197 5.262455 3.091090 3.615081 4.264758 0.000000 3.069489 2.147841 3.617946 1.547597 2.890749 3.630109 5.223113 4.363803 1.928261 2.441340 5.538314 3.865799 3.179905 3.832061 0.974118 0.000000 2.671843 5.407954 3.108687 2.968587 4.084499 0.999548 3.530744 2.962258 5.739426 6.482214 3.099985 0.964060 5.022393 5.189432 3.534353 4.256512 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.7462,-.0318,.8097;2.4618,-.6492,-.3083;-.9447,-.039,1.7533;.3905,1.2146,.4732;.4507,-1.0768,.5394;-1.7892,1.056,.0842;-2.2695,-1.8409,-.4249;-1.7173,-1.16,.0571;3.0754,.0398,-.6597;3.8415,.0185,-.0737;-2.9397,-1.3252,-.8879;-1.8615,2.432,-.6322;1.2207,-1.703,.3444;.8833,-2.3193,-.3167;1.0603,1.9067,.2293;1.8214,1.3893,-.0901;-2.4153,1.6865,-.3736; 1.9798686 1.1160970 0.7806356 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= 333 RedAO= T EigKep= 3.83D-04 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 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= 369 369 369 369 369 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.403881980539 -458.415666361677 -0.011784381138 -458.415727071781 -0.000060710105 -458.415741266053 -0.000014194272 -458.415749803535 -0.000008537482 -458.415749820877 -0.000000017342 -458.415749890621 -0.000000069743 -458.415749890660 -0.000000000040 -458.415749890813 -0.000000000153 -458.415749891 9 4.567849614429e+02 -1.644451353378e+03 4.547154798994e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298552 LenY= 1415161950 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. PT389.400S Tue Jul 18 13:29:06 2023 -19.11554 -19.10817 -19.10180 -19.10162 -19.09362 -19.05964 -1.00659 -0.99131 -0.98777 -0.98461 -0.97804 -0.91218 -0.52467 -0.51525 -0.51070 -0.50739 -0.49838 -0.42287 -0.40436 -0.39052 -0.38529 -0.38108 -0.36192 -0.31528 -0.31255 -0.30764 -0.30560 -0.30070 -0.26992 -0.26878 0.01474 0.04763 0.06021 0.08092 0.09064 0.10344 0.11717 0.12922 0.13485 0.14683 0.15040 0.15824 0.16936 0.17465 0.18281 0.18649 0.19623 0.19904 0.22131 0.22484 0.23193 0.24134 0.24985 0.25249 0.25990 0.26980 0.28249 0.29421 0.30007 0.31253 0.31748 0.32132 0.34659 0.37603 0.45670 0.46771 0.50140 0.50413 0.51463 0.51655 0.52159 0.53926 0.54674 0.55633 0.57845 0.61284 0.62520 0.66202 0.67004 0.68866 0.69062 0.71460 0.71497 0.73338 0.74276 0.75965 0.76797 0.77461 0.79221 0.79655 0.80247 0.83338 0.84378 0.85419 0.85869 0.87482 0.89113 0.91675 0.92150 0.92278 0.94924 0.95003 0.96909 0.98265 0.99838 1.00094 1.01524 1.01901 1.02344 1.04332 1.04564 1.05963 1.07249 1.08560 1.09112 1.10285 1.10929 1.12332 1.14052 1.14729 1.15986 1.16599 1.18907 1.19319 1.21353 1.23642 1.25228 1.26846 1.28765 1.30611 1.32617 1.32985 1.34119 1.38298 1.40679 1.43299 1.45754 1.48722 1.52299 1.53516 1.55421 1.56189 1.57921 1.58829 1.60174 1.61409 1.62955 1.64214 1.66650 1.67220 1.70306 1.79823 1.84614 1.86874 1.95953 1.97552 2.02298 2.13429 2.18652 2.23799 2.34303 2.38892 2.60197 2.68902 2.69824 2.72907 2.74329 2.75072 2.77162 2.77889 2.78941 2.80578 2.87205 3.02002 3.06302 3.12547 3.12872 3.14055 3.17452 3.18026 3.20794 3.23273 3.24146 3.24587 3.25900 3.27961 3.32271 3.32773 3.37231 3.39158 3.39803 3.42460 3.44410 3.45565 3.47075 3.48021 3.48776 3.51052 3.54564 3.55281 3.58894 3.60295 3.62984 3.77110 3.77534 3.83719 3.87938 3.90287 3.97523 3.99098 3.99619 4.02458 4.03548 4.10309 4.12508 4.13913 4.19416 4.20994 4.23269 4.25296 4.27262 4.29743 4.30158 4.31501 4.35605 4.44512 4.63842 4.66288 4.66655 4.67854 4.76264 4.79561 4.84934 4.86805 4.89298 4.96795 5.01099 5.01325 5.01635 5.01837 5.02207 5.03817 5.03952 5.06999 5.07468 5.11441 5.13384 5.15512 5.17765 5.19637 5.21855 5.24142 5.26672 5.27479 5.30061 5.30594 5.33106 5.33574 5.34727 5.37078 5.40213 5.40519 5.43286 5.45120 5.45325 5.46593 5.48676 5.49489 5.53737 5.58519 5.58829 5.59291 5.59582 5.60235 5.60675 5.62281 5.63204 5.67415 5.71804 5.73558 5.75451 5.80623 5.81854 5.90310 6.06146 6.07544 6.85433 6.91930 6.95989 6.97104 6.99065 7.00657 7.01106 7.01997 7.04933 7.08583 7.15253 14.33221 14.33670 14.34827 14.34915 14.36238 14.36367 14.37039 14.38335 14.39590 14.40542 14.41070 14.41273 14.42342 14.45585 14.47036 14.47447 14.56093 14.56818 14.63418 14.64016 14.64729 14.66229 14.66930 14.68547 15.03008 15.04750 15.07022 15.07251 15.07703 15.09261 50.00806 50.01936 50.02895 50.03500 50.05535 50.19872 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.206567 0.508685 0.238747 0.494855 0.569287 0.527921 -0.837193 0.528630 -0.794656 0.287281 0.299184 0.299795 -0.873384 0.294216 -0.900965 0.401251 -0.837087 -1.00000 3.1601 -1.6756 0.5842 3.6243 -58.4944 -61.3779 -44.1560 -4.3237 2.7602 0.8166 -3.8183 -6.7018 10.5201 -4.3237 2.7602 0.8166 62.1111 -0.4164 7.9373 13.7394 -8.6501 15.8151 -11.0545 -0.8139 -12.2483 2.2059 -990.5189 -639.0796 -107.3679 50.7599 81.4698 -80.5153 -9.8423 0.3951 0.3004 -364.4234 -214.2024 -123.5370 11.7495 -13.2027 1.0495 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-181 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF42water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4157499 RMSD=4.484e-09 Dipole=-1.3899133,0.1792609,0.2630077 Quadrupole=1.16277,-6.6653948,5.5026247,-1.1092729,3.4746617,-3.2573593 PG=C01 [X(H11O6)] 0 0.3013753627 -0.3316678735 -1.0232475676 0 -2.1152098351 0.8115322838 1.1621297127 0 0.1394802562 -0.3326463228 -1.9738640275 0 0.2509519657 1.2842108319 -0.4355049364 0 -1.1071310865 -0.5562920206 -0.2727187378 0 1.9427914847 -0.1079748512 -0.792366332 0 0.8417239253 -2.8172581936 -0.2189374908 0 0.6487809256 -1.8913979122 -0.5450357672 0 -2.0777393959 1.6762706829 1.6370713313 0 -2.8626164386 2.1572518037 1.3483396556 0 1.7921516093 -2.8237569102 -0.0572536861 0 3.0069909012 0.8943754656 -0.2682133053 0 -1.9804323613 -0.6655747422 0.2256796504 0 -1.8555076507 -1.4406343664 0.786317883 0 0.2123819334 2.1959593036 -0.042647155 0 -0.5521929337 2.1558455892 0.5596172109 0 2.9227094663 0.0051373625 -0.6309303246