Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-solo/ CONF60 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.713,-1.6386,-1.9745;.9935,-1.5621,-2.8916;-.123,-1.1297,-1.932;1.4392,1.047,-.65;-2.2593,-.9559,.7772;-1.8271,-1.8142,.8329;-.0938,2.093,-.4958;-.2747,1.8358,.4235;-1.6835,-.356,1.3013;-.6429,1.4737,-1.0083;2.1363,.3621,-.6629;1.7083,-.386,-1.1288;-1.5107,-.0643,-1.6456;-1.8701,-.4073,-.7916;-2.247,-.0639,-2.2654;1.8609,-.3357,1.9258;2.0319,-.1126,.9779;1.7053,-1.2853,1.9258;-.5685,.7806,2.0123;-.7578,1.1146,2.8947;.3246,.3576,2.0643; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071461/Gau-9550.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071461/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF6 #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 7H2O-solo/ CONF60 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 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 (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 1 1 1 3 4 4 5 5 5 7 7 8 9 10 11 11 13 13 16 16 16 19 19 2 3 12 13 7 11 6 9 14 8 10 19 19 13 12 17 14 15 17 18 21 20 21 0.9622 0.9796 1.8096 1.7728 1.8622 0.9774 0.9626 0.9829 1.7069 0.9716 0.9734 1.9298 1.7438 1.8774 0.9798 1.7113 0.988 0.9625 0.9886 0.9622 1.6912 0.9623 0.9896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 4 4 8 7 7 4 4 12 3 3 3 10 10 14 17 17 18 8 8 8 9 9 20 1 1 1 5 5 5 7 7 7 8 10 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 19 19 19 3 12 12 9 14 14 8 10 10 19 13 12 17 17 10 14 15 14 15 15 18 21 21 9 20 21 20 21 21 104.4081 103.2999 95.1357 104.4907 103.7315 99.2284 94.7548 93.6362 102.9869 162.1923 163.8616 103.2786 97.9441 102.5637 100.6804 102.4561 119.6738 99.1565 124.8839 106.1719 104.5209 98.2286 104.9295 96.7841 126.5205 98.0204 118.3167 108.6575 106.1226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 7 5 1 5 11 16 1 7 5 1 5 11 16 3 4 9 12 14 17 21 3 4 9 12 14 17 21 13 11 19 11 13 16 19 13 11 19 11 13 16 19 4 3 1 5 8 5 1 4 3 1 5 8 5 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 171.5172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.541 173.3036 174.1951 173.4975 174.2392 173.2664 183.5029 188.0173 175.1912 185.3388 174.4826 184.13 184.0608 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 2 2 3 3 2 2 2 12 12 12 6 6 6 9 9 9 6 6 6 14 14 14 8 8 10 10 4 10 4 8 7 7 7 7 7 7 4 4 12 12 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 10 10 10 11 11 11 11 16 16 16 16 16 16 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 11 11 11 11 8 8 10 10 19 19 19 13 13 13 16 16 16 16 19 19 19 19 19 19 4 17 4 17 10 14 15 10 14 15 3 10 15 3 10 15 8 20 21 8 20 21 12 17 12 17 19 19 13 13 9 20 21 3 14 15 18 21 18 21 8 9 20 8 9 20 97.7586 -162.0751 -7.7516 92.4147 -95.0 163.9411 45.9179 8.8378 -92.2211 149.7558 -17.9865 -119.7883 109.2748 88.5647 -13.2371 -144.174 117.7732 -104.627 17.9721 12.3468 149.9466 -87.4543 99.3461 -3.9777 -3.714 -107.0378 -50.8304 44.0164 52.5608 -43.1723 -47.1071 179.8539 62.8984 -56.1383 48.5006 165.6485 125.0486 18.381 20.1334 -86.5342 -17.9922 80.2583 -149.3904 -124.6761 -26.4256 103.9257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 245 A 238 A 364 245 391.3454543702 21 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= 238 RedAO= T EigKep= 3.41D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 30 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00118 0.00174 0.00342 0.00398 0.00557 0.00623 0.00660 0.00869 0.01128 0.01230 0.01385 0.01821 0.01933 0.02375 0.02779 0.03473 0.03802 0.04227 0.04549 0.04685 0.04787 0.05137 0.05200 0.05359 0.05719 0.05949 0.06192 0.06314 0.06468 0.06864 0.07023 0.07267 0.07427 0.07739 0.07898 0.08128 0.08627 0.09407 0.10331 0.11022 0.12574 0.15751 0.45897 0.46596 0.47386 0.47574 0.48884 0.49194 0.51238 0.51398 0.52752 0.54888 0.54965 0.55012 0.55130 0.61212 -5.69170151e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 1.82353 1.85653 3.46790 3.38280 3.50991 1.85375 1.82391 1.85810 3.31028 1.84723 1.84663 3.51887 3.36371 3.54447 1.85312 3.33127 1.86578 1.82363 1.86698 1.82385 3.31374 1.82345 1.86591 1.83404 1.94185 1.68436 1.83580 1.93651 1.78402 1.67152 1.64854 1.80927 2.90207 2.88486 1.80456 1.70621 1.83472 1.71630 1.92086 2.09878 1.67025 2.15275 1.85569 1.83783 1.72313 1.92395 1.58946 2.20400 1.75736 2.10434 1.91022 1.85908 2.99882 3.00056 3.04429 2.98339 2.97578 3.06252 2.98417 3.20873 3.27429 3.04894 3.21794 3.09860 3.26841 3.22822 1.70893 -2.83063 -0.17314 1.57049 -1.78837 2.78462 0.59635 0.18425 -1.52594 2.56897 -0.52403 -2.24767 1.83334 1.40201 -0.32163 -2.52380 2.31925 -1.63719 0.56044 0.31457 2.64131 -1.44424 1.82726 -0.02194 0.01521 -1.83398 -0.72628 0.94961 0.96997 -0.72387 -1.07216 2.93958 0.84811 -1.07808 0.86417 2.85059 2.20598 0.23524 0.36526 -1.60548 -0.23418 1.38167 -2.54596 -2.12853 -0.51268 1.84287 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00003 -0.00001 -0.00003 -0.00002 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 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 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00004 -0.00002 0.00000 -0.00000 -0.00000 0.00004 0.00000 -0.00000 -0.00002 -0.00000 0.00007 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00002 0.00006 0.00000 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00004 -0.00001 0.00002 -0.00007 -0.00004 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00004 -0.00001 -0.00007 0.00004 0.00004 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00000 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00001 0.00003 0.00004 0.00005 0.00002 0.00003 0.00004 -0.00009 -0.00005 -0.00008 -0.00007 -0.00003 -0.00007 0.00007 -0.00001 0.00003 0.00005 -0.00003 0.00001 -0.00003 0.00004 -0.00003 0.00003 0.00017 0.00019 0.00010 0.00013 -0.00022 -0.00023 -0.00023 -0.00011 -0.00012 -0.00011 -0.00005 -0.00008 -0.00004 -0.00007 0.00009 0.00009 0.00015 0.00009 0.00008 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00004 -0.00002 0.00000 -0.00000 -0.00000 0.00004 0.00000 -0.00000 -0.00002 -0.00000 0.00007 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00002 0.00006 0.00000 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00004 -0.00001 0.00002 -0.00007 -0.00004 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00004 -0.00001 -0.00007 0.00004 0.00004 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00000 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00001 0.00003 0.00004 0.00005 0.00002 0.00003 0.00004 -0.00009 -0.00005 -0.00008 -0.00007 -0.00003 -0.00007 0.00007 -0.00001 0.00003 0.00005 -0.00003 0.00001 -0.00003 0.00004 -0.00003 0.00003 0.00017 0.00020 0.00010 0.00013 -0.00022 -0.00023 -0.00023 -0.00011 -0.00012 -0.00011 -0.00005 -0.00008 -0.00004 -0.00007 0.00009 0.00009 0.00015 0.00009 0.00008 0.00014 1.82353 1.85652 3.46790 3.38285 3.50989 1.85375 1.82391 1.85810 3.31032 1.84723 1.84663 3.51886 3.36371 3.54455 1.85312 3.33127 1.86578 1.82363 1.86698 1.82385 3.31376 1.82345 1.86590 1.83403 1.94183 1.68442 1.83580 1.93653 1.78402 1.67149 1.64858 1.80927 2.90209 2.88481 1.80456 1.70623 1.83466 1.71626 1.92085 2.09879 1.67026 2.15279 1.85568 1.83784 1.72311 1.92399 1.58945 2.20393 1.75740 2.10439 1.91021 1.85908 2.99880 3.00055 3.04428 2.98338 2.97578 3.06251 2.98416 3.20871 3.27425 3.04894 3.21795 3.09862 3.26842 3.22821 1.70895 -2.83060 -0.17313 1.57050 -1.78834 2.78467 0.59640 0.18427 -1.52591 2.56901 -0.52412 -2.24772 1.83326 1.40194 -0.32166 -2.52387 2.31932 -1.63720 0.56046 0.31461 2.64128 -1.44424 1.82723 -0.02190 0.01518 -1.83395 -0.72611 0.94981 0.97007 -0.72374 -1.07238 2.93935 0.84788 -1.07819 0.86405 2.85048 2.20593 0.23516 0.36522 -1.60555 -0.23409 1.38176 -2.54582 -2.12844 -0.51260 1.84301 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000010 0.000183 0.000059 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.543201e-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 1 1 1 3 4 4 5 5 5 7 7 8 9 10 11 11 13 13 16 16 16 19 19 2 3 12 13 7 11 6 9 14 8 10 19 19 13 12 17 14 15 17 18 21 20 21 0.965 0.9824 1.8351 1.7901 1.8574 0.981 0.9652 0.9833 1.7517 0.9775 0.9772 1.8621 1.78 1.8757 0.9806 1.7628 0.9873 0.965 0.988 0.9651 1.7536 0.9649 0.9874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 4 4 8 7 7 4 4 12 3 3 3 10 10 14 17 17 18 8 8 8 9 9 20 1 1 1 5 5 5 7 7 7 8 10 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 19 19 19 3 12 12 9 14 14 8 10 10 19 13 12 17 17 10 14 15 14 15 15 18 21 21 9 20 21 20 21 21 105.0827 111.2599 96.507 105.1835 110.9538 102.2167 95.7711 94.4545 103.6634 166.2762 165.2901 103.394 97.7586 105.122 98.3367 110.0571 120.2511 95.6984 123.3437 106.3233 105.3 98.7282 110.2342 91.0696 126.2799 100.6893 120.5698 109.4474 106.5176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 7 5 1 5 11 16 1 7 5 1 5 11 3 4 9 12 14 17 21 3 4 9 12 14 17 13 11 19 11 13 16 19 13 11 19 11 13 16 4 3 1 5 8 5 1 4 3 1 5 8 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.82 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.9192 174.4248 170.9356 170.4999 175.4693 170.9801 183.8465 187.6033 174.6913 184.3741 177.5364 187.2662 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 2 2 3 3 2 2 2 12 12 12 6 6 6 9 9 9 6 6 6 14 14 14 8 8 10 10 4 10 4 8 7 7 7 7 7 7 4 4 12 12 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 10 10 10 11 11 11 11 16 16 16 16 16 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 11 11 11 11 8 8 10 10 19 19 19 13 13 13 16 16 16 16 19 19 19 19 19 4 17 4 17 10 14 15 10 14 15 3 10 15 3 10 15 8 20 21 8 20 21 12 17 12 17 19 19 13 13 9 20 21 3 14 15 18 21 18 21 8 9 20 8 9 97.9144 -162.1832 -9.9199 89.9825 -102.4661 159.5472 34.1684 10.5567 -87.43 147.1912 -30.0249 -128.7822 105.0426 80.3292 -18.428 -144.6032 132.8833 -93.8043 32.1107 18.0235 151.3359 -82.749 104.6941 -1.2569 0.8716 -105.0794 -41.6128 54.4089 55.5753 -41.4746 -61.4302 168.4257 48.5932 -61.7692 49.5131 163.3269 126.3936 13.4783 20.9281 -91.9872 -13.4174 79.1637 -145.873 -121.9555 -29.3744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0183841972 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.713,-1.6386,-1.9744;.9935,-1.5621,-2.8916;-.123,-1.1297,-1.932;1.4392,1.047,-.65;-2.2593,-.9559,.7772;-1.8271,-1.8142,.8329;-.0938,2.093,-.4958;-.2747,1.8358,.4235;-1.6835,-.356,1.3013;-.6429,1.4737,-1.0082;2.1363,.3621,-.6629;1.7083,-.386,-1.1288;-1.5107,-.0643,-1.6456;-1.8701,-.4073,-.7916;-2.247,-.0639,-2.2654;1.8609,-.3357,1.9258;2.0319,-.1126,.9779;1.7053,-1.2852,1.9258;-.5685,.7806,2.0123;-.7578,1.1146,2.8947;.3246,.3576,2.0643; 0.000000 0.962154 0.000000 0.979594 1.534404 0.000000 3.081242 3.468568 2.970179 0.000000 4.107575 4.940489 3.454520 4.441556 0.000000 3.789979 4.678805 3.319179 4.588435 0.962578 0.000000 4.094148 4.503537 3.528352 1.862218 3.950395 4.476094 0.000000 4.335551 4.913642 3.790191 2.170649 3.443501 3.987473 0.971557 0.000000 4.256616 5.118754 3.672599 3.940487 0.982893 1.538218 3.428485 2.749497 0.000000 3.529657 3.929513 2.810958 2.155305 3.421066 3.949975 0.973426 1.522021 3.124899 0.000000 2.783692 3.158457 2.990090 0.977398 4.809666 4.762591 2.827969 3.027349 4.354911 3.013136 0.000000 1.809644 2.236437 2.133492 1.534644 4.438438 4.288007 3.129453 3.358269 4.172639 3.000162 0.979758 0.000000 2.744357 3.172874 1.772849 3.305752 2.687998 3.050446 2.825491 3.069089 2.966361 1.877440 3.801118 3.276057 0.000000 3.096392 3.734163 2.207905 3.617531 1.706878 2.149417 3.081276 3.008911 2.101812 2.256407 4.081700 3.594332 0.988038 0.000000 3.365426 3.624607 2.399745 4.175126 3.170709 3.583237 3.524190 3.837882 3.622781 2.553033 4.686512 4.127967 0.962462 1.559574 0.000000 4.269304 5.046149 4.410048 2.953703 4.322091 4.120879 3.947593 3.396022 3.599111 4.260454 2.695175 3.058816 4.918981 4.616258 5.874975 0.000000 3.575599 4.260617 3.761091 2.084757 4.377949 4.220001 3.399293 3.069841 3.737449 3.689969 1.711307 2.148937 4.408589 4.294656 5.369475 0.988637 0.000000 4.039986 4.877584 4.271917 3.484989 4.140785 3.735221 4.529184 3.989762 3.568980 4.662035 3.098555 3.184266 4.958685 4.575869 5.888900 0.962233 1.542834 0.000000 4.836196 5.654764 4.405106 3.345078 2.720241 3.115717 2.870206 1.929777 1.743753 3.099906 3.827274 4.051092 3.870607 3.311629 4.672177 2.675064 2.937702 3.073376 0.000000 5.783745 6.611579 5.360646 4.170851 3.320440 3.737904 3.590731 2.619217 2.357665 3.921078 4.647438 4.951964 4.750864 4.140280 5.498474 3.146436 3.600360 3.572821 0.962293 0.000000 4.521840 5.356643 4.287490 3.014096 3.171555 3.295871 3.120976 2.288295 2.263650 3.409113 3.274117 3.558568 4.160488 3.682108 5.053452 1.691204 2.077540 2.150480 0.989614 1.560205 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.9501,-1.4378,-1.0904;2.655,-2.0161,-.7831;2.0731,-.611,-.5796;-.2006,-1.494,1.1153;.3471,2.3439,-1.0523;.37,1.9081,-1.9103;-.0734,.0556,2.1403;-.7678,.5307,1.6545;-.4842,2.0244,-.6363;.7431,.353,1.7015;-.255,-2.1911,.4324;.5108,-1.9983,-.1475;2.0253,.8501,.4234;1.4749,1.4643,-.1208;2.8415,1.3219,.6171;-2.2999,-1.0703,-.9189;-1.5674,-1.5482,-.458;-1.9957,-.9812,-1.8275;-1.8143,1.298,.2262;-2.6278,1.8033,.32;-2.0648,.4559,-.2292; 1.1746847 1.1112991 0.8530509 -19.12727 -19.12622 -19.12490 -19.12276 -19.12252 -19.11510 -19.11302 -1.03012 -1.02148 -1.01793 -1.00796 -1.00557 -1.00308 -0.99090 -0.54285 -0.54076 -0.53442 -0.52958 -0.52737 -0.52110 -0.51981 -0.43700 -0.42018 -0.41357 -0.40556 -0.39713 -0.39236 -0.37371 -0.32871 -0.32763 -0.32462 -0.32376 -0.32007 -0.31748 -0.31289 0.00633 0.04575 0.05440 0.06167 0.08083 0.08963 0.11040 0.11257 0.11454 0.12942 0.14691 0.15119 0.15818 0.16247 0.16577 0.17219 0.17634 0.18436 0.19347 0.21237 0.21699 0.22102 0.23171 0.23285 0.23835 0.24593 0.25710 0.26805 0.27412 0.27601 0.27803 0.28453 0.29581 0.29909 0.30783 0.34265 0.37985 0.40478 0.43081 0.45533 0.46111 0.48903 0.50181 0.51236 0.52379 0.53823 0.54172 0.56223 0.58268 0.58766 0.60967 0.62131 0.62821 0.64651 0.65857 0.67563 0.93744 0.94309 0.94737 0.96178 0.96355 0.98031 0.99355 1.00015 1.00728 1.02926 1.04266 1.06023 1.06468 1.06798 1.06944 1.08733 1.09696 1.11182 1.11684 1.13494 1.14006 1.20505 1.23875 1.25630 1.25707 1.28142 1.28834 1.29699 1.33083 1.34030 1.35301 1.37263 1.38542 1.39818 1.41746 1.42789 1.44654 1.46069 1.48290 1.51063 1.54756 1.55443 1.56190 1.59250 1.60334 1.62965 1.64447 1.66432 1.68040 1.69279 1.71633 1.72838 1.76484 1.79340 1.81648 1.85556 2.00995 2.02616 2.03640 2.05767 2.06491 2.22795 2.26765 2.30197 2.31039 2.33244 2.35797 2.39300 2.40934 2.46824 2.55204 2.56697 2.62730 2.64029 2.65008 2.67668 2.70422 2.70997 2.75388 2.76399 2.78323 2.81045 2.82573 2.83485 3.06220 3.07368 3.08318 3.09101 3.09788 3.11742 3.13315 3.14333 3.14945 3.15631 3.15993 3.17447 3.18270 3.21181 3.30106 3.30374 3.32889 3.33946 3.35248 3.35936 3.38580 3.67150 3.67940 3.68925 3.73153 3.74332 3.75092 3.78084 3.89900 3.90426 3.91527 3.92544 3.93820 3.95455 3.95939 5.00534 5.00992 5.01769 5.02505 5.04092 5.04350 5.05815 5.36836 5.39442 5.40965 5.41394 5.44666 5.49467 5.49614 5.65987 5.66396 5.66943 5.67912 5.68129 5.72644 5.76519 49.87902 49.89882 49.91344 49.92093 49.93071 49.93781 49.97617 1-A. 2.6417 3.8189 -3.7252 5.9531 -34.0289 -57.7367 -53.3690 -9.0373 4.3809 2.3499 14.3493 -9.3585 -4.9908 -9.0373 4.3809 2.3499 47.1475 5.1729 -42.9902 12.9597 27.3008 12.5097 -9.8700 8.4807 1.7963 -0.2320 -602.6681 -833.6433 -432.7514 -89.9969 -0.6287 -72.4810 55.6924 33.4611 -15.3081 -169.7437 -184.0996 -185.6104 9.3129 0.2012 15.0076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.8365,-1.5603,-2.1501;1.0458,-1.5269,-3.0915;-.0335,-1.1118,-2.0656;1.433,1.0572,-.6222;-2.354,-.8324,.8237;-2.1283,-1.7422,1.0538;-.1587,2.0013,-.4642;-.3396,1.7352,.4588;-1.7331,-.2739,1.3426;-.6774,1.3647,-.9939;2.168,.4085,-.6586;1.8038,-.3168,-1.2089;-1.5069,-.169,-1.6851;-1.8888,-.4697,-.8257;-2.24,-.1387,-2.3119;1.8958,-.389,1.9526;2.0549,-.1727,1.0018;1.8041,-1.3493,1.9834;-.5444,.8311,2.0737;-.7121,1.232,2.9353;.3293,.3762,2.1411; 0.000000 0.964973 0.000000 0.982432 1.545872 0.000000 3.088955 3.595156 2.989778 0.000000 4.421821 5.231599 3.716254 4.472442 0.000000 4.369048 5.225454 3.810036 4.829984 0.965173 0.000000 4.064171 4.560869 3.503077 1.857363 3.808973 4.494201 0.000000 4.364658 5.016544 3.817337 2.184137 3.283899 3.955531 0.977511 0.000000 4.522900 5.380856 3.899538 3.956810 0.983265 1.547737 3.304543 2.599921 0.000000 3.490583 3.966190 2.774199 2.164865 3.307818 3.993843 0.977195 1.536788 3.042769 0.000000 2.806028 3.305212 3.022871 0.980960 4.917886 5.100627 2.826329 3.049065 4.437214 3.020430 0.000000 1.835134 2.362860 2.177501 1.539346 4.656636 4.755314 3.127197 3.403851 4.361338 3.004970 0.980630 0.000000 2.764648 3.215259 1.790102 3.358060 2.729798 3.219153 2.831712 3.096014 3.037985 1.875653 3.859038 3.347992 0.000000 3.220328 3.855275 2.321978 3.661599 1.751724 2.282400 3.038079 2.985285 2.182729 2.204687 4.154128 3.715525 0.987329 0.000000 3.392933 3.651207 2.424111 4.216243 3.213435 3.729863 3.510789 3.847116 3.691997 2.537551 4.739584 4.195302 0.965022 1.562583 0.000000 4.396178 5.240288 4.515593 2.989168 4.419516 4.339661 3.971857 3.426510 3.681605 4.287023 2.743799 3.163668 4.985971 4.695629 5.945920 0.000000 3.653035 4.428060 3.827850 2.129969 4.461563 4.468276 3.431567 3.109478 3.804632 3.716439 1.762834 2.229610 4.461634 4.356716 5.424807 0.987963 0.000000 4.250536 5.134381 4.452837 3.566232 4.347654 4.059876 4.590215 4.053927 3.752169 4.731575 3.194147 3.355147 5.080756 4.722559 6.022501 0.965142 1.552672 0.000000 5.046448 5.896513 4.601078 3.351031 2.757623 3.189150 2.821259 1.862108 1.779999 3.116495 3.873177 4.196127 4.006941 3.450547 4.800984 2.730976 2.985514 3.205923 0.000000 6.004686 6.857407 5.564397 4.157852 3.378811 3.793557 3.529147 2.554403 2.417964 3.931535 4.678584 5.089476 4.893112 4.292486 5.634381 3.224086 3.656228 3.728334 0.964927 0.000000 4.735131 5.613833 4.476802 3.052436 3.224379 3.421951 3.109134 2.263730 2.305142 3.437790 3.349596 3.725119 4.278871 3.799675 5.166796 1.753554 2.139348 2.275330 0.987396 1.564544 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.4035,-.9784,-.9843;3.2861,-1.2584,-.7127;2.27,-.1038,-.5572;.2106,-1.4531,1.1388;-.4141,2.4295,-.9915;-.417,2.2204,-1.9337;-.0687,.1476,2.0387;-.8755,.3975,1.5466;-1.1042,1.8506,-.5971;.6444,.6236,1.5698;.3594,-2.1898,.5084;1.1039,-1.8695,-.0436;1.7681,1.3958,.2817;1.0463,1.8412,-.2237;2.4179,2.0793,.486;-1.9291,-1.7218,-.9311;-1.0811,-1.9522,-.4796;-1.7035,-1.6297,-1.865;-2.1818,.7226,.2601;-3.103,.9558,.4279;-2.1933,-.1443,-.2125; 1.1523340 1.0939060 0.7975105 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 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= 238 RedAO= T EigKep= 3.45D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 1.03930683e+00 1.50249017e+00 -1.46559172e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 0.001927402 -0.001599997 0.001758861 0.001357312 -0.000768579 -0.003255253 -0.003034887 0.001761875 0.000243752 -0.001502602 0.002429074 -0.000039976 -0.002203206 0.000210597 -0.000368774 0.000459585 -0.003183702 0.000490521 0.002190627 0.002616361 -0.000964759 -0.000753899 -0.001051656 0.004005026 0.001293625 0.001854395 0.001257422 -0.001930163 -0.002357619 -0.002405194 0.002466397 0.000414620 -0.000097766 -0.000065204 -0.001663292 -0.001075692 0.001961484 0.001188055 -0.000537360 -0.000828826 -0.000343145 0.000831886 -0.001819147 0.000071276 -0.001911316 0.001245759 0.000938943 0.001862893 0.000702333 0.000305594 -0.001543929 0.000099519 -0.003502477 0.000967066 -0.001344824 0.001497946 -0.002020552 -0.000762689 0.001149088 0.002348649 0.000541404 0.000032640 0.000454494 0.004005026 0.001656882 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361127863596 -535.361130965545 -0.000003101949 -535.361130955585 0.000000009960 -535.361131008055 -0.000000052470 -535.361131008431 -0.000000000376 -535.361131008471 -0.000000000041 -535.361131008491 -0.000000000019 -535.361131008 7 5.335125889198e+02 -2.038665952227e+03 5.833938412057e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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) PT7283S Mon Apr 24 17:45:15 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 O H H H O H O H H H O H O H H O H H O H H -0.746401 0.319300 0.422320 0.368266 -0.710605 0.305582 -0.702557 0.355782 0.423732 0.361960 -0.795521 0.409843 -0.777210 0.431291 0.341154 -0.736399 0.429014 0.308859 -0.792487 0.342916 0.441159 0.00000 -19.12969 -19.12925 -19.12556 -19.12319 -19.12276 -19.11352 -19.11235 -1.02799 -1.02023 -1.01517 -1.00584 -1.00568 -1.00198 -0.98937 -0.54279 -0.54239 -0.53398 -0.53054 -0.52785 -0.51983 -0.51750 -0.43669 -0.41828 -0.41266 -0.40339 -0.39455 -0.38956 -0.37172 -0.32965 -0.32901 -0.32534 -0.32440 -0.31967 -0.31658 -0.31173 0.00650 0.04397 0.05162 0.06509 0.07949 0.08830 0.11054 0.11374 0.11525 0.12434 0.14627 0.14970 0.15820 0.16011 0.16232 0.16913 0.17772 0.18365 0.19380 0.21254 0.21495 0.21738 0.22983 0.23148 0.23552 0.24298 0.25346 0.26886 0.27257 0.27361 0.27405 0.28102 0.28973 0.29630 0.29952 0.33424 0.36862 0.37097 0.41837 0.45454 0.45808 0.48927 0.49757 0.50774 0.52416 0.53341 0.54101 0.56473 0.58034 0.59378 0.60373 0.61053 0.62805 0.63677 0.64975 0.66422 0.94035 0.94103 0.94987 0.96731 0.97765 0.98072 0.99532 0.99832 1.00522 1.03250 1.03946 1.05413 1.05597 1.06809 1.07071 1.08103 1.09337 1.10437 1.11081 1.12340 1.12745 1.22574 1.23986 1.25080 1.26224 1.27524 1.27788 1.29101 1.32351 1.32889 1.34078 1.36647 1.37171 1.38506 1.40133 1.41129 1.43985 1.44578 1.47418 1.49983 1.53960 1.55187 1.56702 1.58462 1.59933 1.61580 1.64848 1.65685 1.66817 1.69046 1.70599 1.73443 1.76081 1.78926 1.80681 1.85266 2.01313 2.02685 2.03476 2.04921 2.05801 2.21790 2.25249 2.29494 2.30307 2.30713 2.34401 2.36960 2.38140 2.43869 2.54365 2.54559 2.57666 2.59613 2.61066 2.67329 2.69142 2.69793 2.73917 2.74505 2.75712 2.78632 2.80008 2.81674 3.06549 3.07323 3.08337 3.09014 3.09803 3.11806 3.12519 3.13613 3.14793 3.14845 3.15935 3.16656 3.18004 3.21034 3.29642 3.30306 3.31725 3.33090 3.33638 3.35323 3.37839 3.68037 3.68378 3.69053 3.71835 3.73016 3.73550 3.77338 3.89274 3.89956 3.90589 3.91604 3.93386 3.93679 3.94694 4.99773 5.00044 5.00834 5.01727 5.03337 5.03657 5.05534 5.34787 5.38104 5.39622 5.40681 5.44002 5.47792 5.48591 5.64596 5.65212 5.65622 5.67154 5.67700 5.72989 5.74568 49.87042 49.88952 49.90321 49.91657 49.91969 49.92620 49.96168 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 O H H H O H O H H H O H O H H O H H O H H -0.746633 0.321585 0.417787 0.370598 -0.722536 0.312814 -0.728970 0.376190 0.418371 0.363815 -0.788653 0.402925 -0.766389 0.430782 0.342197 -0.733468 0.417506 0.313322 -0.777253 0.346982 0.429029 -0.00000 4.63751386e-01 1.90999794e+00 -1.66272896e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1787 4.8547 -4.2262 6.5436 -28.8339 -59.6397 -51.6877 -1.0936 3.9742 1.9733 17.8865 -12.9193 -4.9673 -1.0936 3.9742 1.9733 26.3337 25.1475 -45.0718 25.2595 26.4191 12.0263 -15.0099 7.7272 -5.7517 1.5737 -501.3579 -903.0119 -385.7880 -82.1615 -14.9434 24.8584 39.0942 39.4675 -15.3867 -221.4834 -192.6303 -165.7859 11.0198 -3.2471 14.7705 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.361131 1.553E-9 2.194E-5 -9.5379832,-4.0268699,13.5648531,-1.4855068,1.3584319,1.8068606 C01 [X(H14O7)] -1.9087267 -1.7228953 0.1273549 -0.000030454 0.000035672 0.000016638 -0.000013150 0.000020407 -0.000002733 0.000018281 -0.000039328 -0.000028622 -0.000006622 -0.000011633 0.000014604 0.000030274 -0.000001315 0.000023880 -0.000007329 0.000013423 -0.000001394 -0.000037915 -0.000035808 0.000012269 0.000015937 0.000013431 -0.000001535 -0.000003615 -0.000013185 -0.000006795 0.000034349 0.000059433 -0.000006296 0.000000184 0.000015361 -0.000035501 0.000007214 -0.000007802 0.000007413 -0.000037324 0.000007450 0.000035551 0.000003413 0.000005135 -0.000035030 -0.000003358 -0.000001926 0.000012852 0.000023167 -0.000041711 -0.000035110 -0.000015243 -0.000011755 0.000022634 0.000012728 0.000010670 -0.000011199 0.000010288 -0.000024428 0.000013685 0.000032737 -0.000010044 0.000003343 -0.000033564 0.000017954 0.000001344 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.8365,-1.5603,-2.1501;1.0458,-1.5269,-3.0915;-.0335,-1.1118,-2.0656;1.433,1.0572,-.6222;-2.354,-.8324,.8237;-2.1283,-1.7422,1.0538;-.1586,2.0013,-.4642;-.3396,1.7352,.4588;-1.7331,-.2739,1.3426;-.6774,1.3647,-.9939;2.168,.4085,-.6586;1.8038,-.3168,-1.2089;-1.5069,-.169,-1.6851;-1.8888,-.4697,-.8257;-2.24,-.1387,-2.3119;1.8958,-.389,1.9526;2.0549,-.1727,1.0018;1.8041,-1.3493,1.9834;-.5444,.8311,2.0737;-.7121,1.232,2.9353;.3293,.3762,2.1411; Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-solo/ CONF60 water EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.8365,-1.5603,-2.1501;1.0458,-1.5269,-3.0915;-.0335,-1.1118,-2.0656;1.433,1.0572,-.6222;-2.354,-.8324,.8237;-2.1283,-1.7422,1.0538;-.1587,2.0013,-.4642;-.3396,1.7352,.4588;-1.7331,-.2739,1.3426;-.6774,1.3647,-.9939;2.168,.4085,-.6586;1.8038,-.3168,-1.2089;-1.5069,-.169,-1.6851;-1.8888,-.4697,-.8257;-2.24,-.1387,-2.3119;1.8958,-.389,1.9526;2.0549,-.1727,1.0018;1.8041,-1.3493,1.9834;-.5444,.8311,2.0737;-.7121,1.232,2.9353;.3293,.3762,2.1411; Optimization 7H2O-solo/ CONF60 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF60/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 1 1 1 3 4 4 5 5 5 7 7 8 9 10 11 11 13 13 16 16 16 19 19 2 3 12 13 7 11 6 9 14 8 10 19 19 13 12 17 14 15 17 18 21 20 21 0.965 0.9824 1.8351 1.7901 1.8574 0.981 0.9652 0.9833 1.7517 0.9775 0.9772 1.8621 1.78 1.8757 0.9806 1.7628 0.9873 0.965 0.988 0.9651 1.7536 0.9649 0.9874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 4 4 8 7 7 4 4 12 3 3 3 10 10 14 17 17 18 8 8 8 9 9 20 1 1 1 5 5 5 7 7 7 8 10 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 19 19 19 3 12 12 9 14 14 8 10 10 19 13 12 17 17 10 14 15 14 15 15 18 21 21 9 20 21 20 21 21 105.0827 111.2599 96.507 105.1835 110.9538 102.2167 95.7711 94.4545 103.6634 166.2762 165.2901 103.394 97.7586 105.122 98.3367 110.0571 120.2511 95.6984 123.3437 106.3233 105.3 98.7282 110.2342 91.0696 126.2799 100.6893 120.5698 109.4474 106.5176 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 7 5 1 5 11 16 1 7 5 1 5 11 16 3 4 9 12 14 17 21 3 4 9 12 14 17 21 13 11 19 11 13 16 19 13 11 19 11 13 16 19 4 3 1 5 8 5 1 4 3 1 5 8 5 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 171.82 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.9192 174.4248 170.9356 170.4999 175.4693 170.9801 183.8465 187.6033 174.6913 184.3741 177.5364 187.2662 184.9633 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 2 2 3 3 2 2 2 12 12 12 6 6 6 9 9 9 6 6 6 14 14 14 8 8 10 10 4 10 4 8 7 7 7 7 7 7 4 4 12 12 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 10 10 10 11 11 11 11 16 16 16 16 16 16 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 11 11 11 11 8 8 10 10 19 19 19 13 13 13 16 16 16 16 19 19 19 19 19 19 4 17 4 17 10 14 15 10 14 15 3 10 15 3 10 15 8 20 21 8 20 21 12 17 12 17 19 19 13 13 9 20 21 3 14 15 18 21 18 21 8 9 20 8 9 20 97.9144 -162.1832 -9.9199 89.9825 -102.4661 159.5472 34.1684 10.5567 -87.43 147.1912 -30.0249 -128.7822 105.0426 80.3292 -18.428 -144.6032 132.8833 -93.8043 32.1107 18.0235 151.3359 -82.749 104.6941 -1.2569 0.8716 -105.0794 -41.6128 54.4089 55.5753 -41.4746 -61.4302 168.4257 48.5932 -61.7692 49.5131 163.3269 126.3936 13.4783 20.9281 -91.9872 -13.4174 79.1637 -145.873 -121.9555 -29.3744 105.5889 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00027 0.00036 0.00047 0.00090 0.00107 0.00170 0.00229 0.00276 0.00314 0.00401 0.00472 0.00533 0.00585 0.00714 0.00755 0.00822 0.00857 0.00912 0.00957 0.01065 0.01173 0.01185 0.01206 0.01254 0.01346 0.01377 0.01416 0.01563 0.01650 0.01671 0.01712 0.01751 0.01852 0.01938 0.02078 0.04075 0.05098 0.05203 0.05262 0.05451 0.05643 0.06280 0.40683 0.41054 0.41950 0.42432 0.43967 0.44379 0.46104 0.46637 0.47361 0.52613 0.52645 0.52672 0.52741 0.52773 Angle between quadratic step and forces= 73.94 degrees. 1 2 3 0.00256004 0.00000485 0.00000000 0.00000680 0.00000107 0.00000107 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 1.82353 1.85653 3.46790 3.38280 3.50991 1.85375 1.82391 1.85810 3.31028 1.84723 1.84663 3.51887 3.36371 3.54447 1.85312 3.33127 1.86578 1.82363 1.86698 1.82385 3.31374 1.82345 1.86591 1.83404 1.94185 1.68436 1.83580 1.93651 1.78402 1.67152 1.64854 1.80927 2.90207 2.88486 1.80456 1.70621 1.83472 1.71630 1.92086 2.09878 1.67025 2.15275 1.85569 1.83783 1.72313 1.92395 1.58946 2.20400 1.75736 2.10434 1.91022 1.85908 2.99882 3.00056 3.04429 2.98339 2.97578 3.06252 2.98417 3.20873 3.27429 3.04894 3.21794 3.09860 3.26841 3.22822 1.70893 -2.83063 -0.17314 1.57049 -1.78837 2.78462 0.59635 0.18425 -1.52594 2.56897 -0.52403 -2.24767 1.83334 1.40201 -0.32163 -2.52380 2.31925 -1.63719 0.56044 0.31457 2.64131 -1.44424 1.82726 -0.02194 0.01521 -1.83398 -0.72628 0.94961 0.96997 -0.72387 -1.07216 2.93958 0.84811 -1.07808 0.86417 2.85059 2.20598 0.23524 0.36526 -1.60548 -0.23418 1.38167 -2.54596 -2.12853 -0.51268 1.84287 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00003 -0.00001 -0.00003 -0.00002 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 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 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00107 0.00081 0.00051 -0.00004 -0.00004 -0.00010 0.00064 0.00000 -0.00023 -0.00006 -0.00013 0.00374 0.00004 0.00047 -0.00014 -0.00001 -0.00010 -0.00005 0.00128 -0.00001 -0.00017 -0.00013 -0.00190 0.00128 0.00010 0.00120 0.00065 -0.00096 0.00050 0.00037 0.00138 -0.00232 0.00000 0.00021 -0.00318 -0.00002 0.00026 -0.00158 -0.00014 0.00194 -0.00018 0.00005 -0.00074 0.00067 -0.00070 -0.00190 0.00062 0.00259 -0.00070 -0.00021 -0.00113 0.00005 -0.00044 0.00013 -0.00014 0.00002 0.00019 -0.00097 -0.00111 -0.00020 -0.00031 0.00087 -0.00047 -0.00017 0.00064 0.00034 0.00053 0.00023 0.00212 0.00233 0.00327 0.00021 0.00042 0.00136 -0.00338 -0.00331 -0.00524 -0.00242 -0.00235 -0.00428 0.00376 0.00209 0.00343 0.00219 0.00052 0.00186 -0.00166 0.00147 -0.00204 0.00110 0.00368 0.00400 0.00242 0.00325 -0.00536 -0.00708 -0.00617 -0.00195 -0.00171 -0.00127 -0.00264 -0.00308 -0.00223 -0.00266 0.00357 0.00300 0.00561 0.00367 0.00310 0.00571 0.00000 -0.00009 -0.00107 0.00081 0.00051 -0.00004 -0.00004 -0.00010 0.00064 0.00000 -0.00023 -0.00006 -0.00013 0.00374 0.00004 0.00047 -0.00015 -0.00001 -0.00010 -0.00005 0.00128 -0.00001 -0.00017 -0.00013 -0.00190 0.00129 0.00010 0.00120 0.00065 -0.00097 0.00049 0.00037 0.00137 -0.00232 0.00000 0.00020 -0.00318 -0.00002 0.00026 -0.00158 -0.00013 0.00194 -0.00018 0.00005 -0.00074 0.00067 -0.00070 -0.00189 0.00061 0.00259 -0.00070 -0.00021 -0.00113 0.00005 -0.00044 0.00013 -0.00014 0.00002 0.00019 -0.00097 -0.00111 -0.00020 -0.00031 0.00087 -0.00047 -0.00017 0.00064 0.00034 0.00053 0.00023 0.00212 0.00233 0.00327 0.00021 0.00042 0.00136 -0.00338 -0.00331 -0.00524 -0.00242 -0.00235 -0.00428 0.00376 0.00209 0.00344 0.00219 0.00052 0.00186 -0.00166 0.00148 -0.00204 0.00110 0.00368 0.00399 0.00242 0.00326 -0.00536 -0.00708 -0.00617 -0.00194 -0.00171 -0.00126 -0.00264 -0.00308 -0.00223 -0.00266 0.00357 0.00300 0.00561 0.00367 0.00310 0.00571 1.82354 1.85644 3.46683 3.38361 3.51042 1.85371 1.82387 1.85800 3.31092 1.84723 1.84640 3.51881 3.36358 3.54821 1.85316 3.33174 1.86564 1.82362 1.86688 1.82381 3.31501 1.82344 1.86574 1.83391 1.93995 1.68565 1.83590 1.93771 1.78467 1.67055 1.64904 1.80964 2.90344 2.88253 1.80457 1.70641 1.83155 1.71628 1.92112 2.09720 1.67012 2.15469 1.85551 1.83788 1.72239 1.92462 1.58877 2.20211 1.75797 2.10693 1.90952 1.85887 2.99770 3.00061 3.04384 2.98352 2.97564 3.06254 2.98435 3.20775 3.27318 3.04874 3.21763 3.09947 3.26794 3.22805 1.70957 -2.83029 -0.17261 1.57072 -1.78625 2.78696 0.59962 0.18446 -1.52552 2.57033 -0.52741 -2.25098 1.82810 1.39959 -0.32398 -2.52808 2.32301 -1.63511 0.56387 0.31675 2.64183 -1.44238 1.82560 -0.02046 0.01317 -1.83288 -0.72260 0.95361 0.97239 -0.72061 -1.07752 2.93250 0.84194 -1.08002 0.86246 2.84933 2.20334 0.23216 0.36304 -1.60814 -0.23061 1.38467 -2.54036 -2.12486 -0.50958 1.84858 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000010 0.009475 0.002563 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.493642e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 386.4075578042 21 21 21 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) -0.0177808093 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.964973 0.000000 0.982432 1.545872 0.000000 3.088955 3.595156 2.989778 0.000000 4.421821 5.231599 3.716254 4.472442 0.000000 4.369048 5.225454 3.810036 4.829984 0.965173 0.000000 4.064171 4.560869 3.503077 1.857363 3.808973 4.494201 0.000000 4.364658 5.016544 3.817337 2.184137 3.283899 3.955531 0.977511 0.000000 4.522900 5.380856 3.899538 3.956810 0.983265 1.547737 3.304543 2.599921 0.000000 3.490583 3.966190 2.774199 2.164865 3.307818 3.993843 0.977195 1.536788 3.042769 0.000000 2.806028 3.305212 3.022871 0.980960 4.917886 5.100627 2.826329 3.049065 4.437214 3.020430 0.000000 1.835134 2.362860 2.177501 1.539346 4.656636 4.755314 3.127197 3.403851 4.361338 3.004970 0.980630 0.000000 2.764648 3.215259 1.790102 3.358060 2.729798 3.219153 2.831712 3.096014 3.037985 1.875653 3.859038 3.347992 0.000000 3.220328 3.855275 2.321978 3.661599 1.751724 2.282400 3.038079 2.985285 2.182729 2.204687 4.154128 3.715525 0.987329 0.000000 3.392933 3.651207 2.424111 4.216243 3.213435 3.729863 3.510789 3.847116 3.691997 2.537551 4.739584 4.195302 0.965022 1.562583 0.000000 4.396178 5.240288 4.515593 2.989168 4.419516 4.339661 3.971857 3.426510 3.681605 4.287023 2.743799 3.163668 4.985971 4.695629 5.945920 0.000000 3.653035 4.428060 3.827850 2.129969 4.461563 4.468276 3.431567 3.109478 3.804632 3.716439 1.762834 2.229610 4.461634 4.356716 5.424807 0.987963 0.000000 4.250536 5.134381 4.452837 3.566232 4.347654 4.059876 4.590215 4.053927 3.752169 4.731575 3.194147 3.355147 5.080756 4.722559 6.022501 0.965142 1.552672 0.000000 5.046448 5.896513 4.601078 3.351031 2.757623 3.189150 2.821259 1.862108 1.779999 3.116495 3.873177 4.196127 4.006941 3.450547 4.800984 2.730976 2.985514 3.205923 0.000000 6.004686 6.857407 5.564397 4.157852 3.378811 3.793557 3.529147 2.554403 2.417964 3.931535 4.678584 5.089476 4.893112 4.292486 5.634381 3.224086 3.656228 3.728334 0.964927 0.000000 4.735131 5.613833 4.476802 3.052436 3.224379 3.421951 3.109134 2.263730 2.305142 3.437790 3.349596 3.725119 4.278871 3.799675 5.166796 1.753554 2.139348 2.275330 0.987396 1.564544 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.4035,-.9784,-.9843;3.2861,-1.2584,-.7127;2.27,-.1038,-.5572;.2106,-1.4531,1.1388;-.4141,2.4295,-.9915;-.417,2.2204,-1.9337;-.0687,.1476,2.0387;-.8755,.3975,1.5466;-1.1042,1.8506,-.5971;.6444,.6236,1.5698;.3594,-2.1898,.5084;1.1039,-1.8695,-.0436;1.7681,1.3958,.2817;1.0463,1.8412,-.2237;2.4179,2.0793,.486;-1.9291,-1.7218,-.9311;-1.0811,-1.9522,-.4796;-1.7035,-1.6297,-1.865;-2.1818,.7226,.2601;-3.103,.9558,.4279;-2.1933,-.1443,-.2125; 1.1523340 1.0939060 0.7975105 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= 238 RedAO= T EigKep= 3.45D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.361131008494 -535.361131008 1 5.335125936807e+02 -2.038665950575e+03 5.833938347929e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.97D+01 1.32D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 9.95D-01 1.41D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.03D-02 1.18D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.04D-05 4.69D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 3.45D-08 1.70D-05. 33 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.95D-11 5.45D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.81D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 351 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.168 -0.663 75.305 -0.088 0.624 74.085 73.285 -0.471 69.103 -0.166 0.871 69.068 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2256.600S Mon Apr 24 17:49:59 2023 -19.12969 -19.12925 -19.12556 -19.12319 -19.12276 -19.11352 -19.11235 -1.02799 -1.02023 -1.01517 -1.00584 -1.00568 -1.00198 -0.98937 -0.54279 -0.54239 -0.53398 -0.53054 -0.52785 -0.51983 -0.51750 -0.43669 -0.41828 -0.41266 -0.40339 -0.39455 -0.38956 -0.37172 -0.32965 -0.32901 -0.32534 -0.32440 -0.31967 -0.31658 -0.31173 0.00650 0.04397 0.05162 0.06509 0.07949 0.08830 0.11054 0.11374 0.11525 0.12434 0.14627 0.14970 0.15820 0.16011 0.16232 0.16913 0.17772 0.18365 0.19380 0.21254 0.21495 0.21738 0.22983 0.23148 0.23552 0.24298 0.25346 0.26886 0.27257 0.27361 0.27405 0.28102 0.28973 0.29630 0.29952 0.33424 0.36862 0.37097 0.41837 0.45454 0.45808 0.48927 0.49757 0.50774 0.52416 0.53341 0.54101 0.56473 0.58034 0.59378 0.60373 0.61053 0.62805 0.63677 0.64975 0.66422 0.94035 0.94103 0.94987 0.96731 0.97765 0.98072 0.99532 0.99832 1.00522 1.03250 1.03946 1.05413 1.05597 1.06809 1.07071 1.08103 1.09337 1.10437 1.11081 1.12340 1.12745 1.22574 1.23986 1.25080 1.26224 1.27524 1.27788 1.29101 1.32351 1.32889 1.34078 1.36647 1.37171 1.38506 1.40133 1.41129 1.43985 1.44578 1.47418 1.49983 1.53960 1.55187 1.56702 1.58462 1.59933 1.61580 1.64848 1.65685 1.66817 1.69046 1.70599 1.73443 1.76081 1.78926 1.80681 1.85266 2.01313 2.02685 2.03476 2.04921 2.05801 2.21790 2.25249 2.29494 2.30307 2.30713 2.34401 2.36960 2.38140 2.43869 2.54365 2.54559 2.57666 2.59613 2.61066 2.67329 2.69142 2.69793 2.73917 2.74505 2.75712 2.78632 2.80008 2.81674 3.06549 3.07323 3.08337 3.09014 3.09803 3.11806 3.12519 3.13613 3.14793 3.14845 3.15935 3.16656 3.18004 3.21034 3.29642 3.30306 3.31725 3.33090 3.33638 3.35323 3.37839 3.68037 3.68378 3.69053 3.71835 3.73016 3.73550 3.77338 3.89274 3.89956 3.90589 3.91604 3.93386 3.93679 3.94694 4.99773 5.00044 5.00834 5.01727 5.03337 5.03657 5.05534 5.34787 5.38104 5.39622 5.40681 5.44002 5.47792 5.48591 5.64596 5.65212 5.65622 5.67154 5.67700 5.72989 5.74568 49.87042 49.88952 49.90320 49.91657 49.91969 49.92620 49.96168 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 O H H H O H O H H H O H O H H O H H O H H -0.746633 0.321585 0.417787 0.370598 -0.722536 0.312814 -0.728970 0.376190 0.418371 0.363815 -0.788653 0.402925 -0.766389 0.430782 0.342197 -0.733468 0.417506 0.313322 -0.777253 0.346982 0.429029 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O -0.007261 0.008649 0.011035 -0.015130 0.006590 -0.002640 -0.001242 0.00000 4.63751418e-01 1.90999799e+00 -1.66272914e+00 7.81684825e+01 -6.62540645e-01 7.53047731e+01 -8.79162970e-02 6.23752973e-01 7.40851119e+01 -13.2817 -10.6522 0.0009 0.0013 0.0015 5.0861 26.4058 30.9423 45.4140 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1005 30.7518 45.2593 62.6826 69.8921 94.6065 170.2768 176.4418 190.0272 192.3211 199.1630 203.3184 234.3591 237.5440 242.5010 247.6561 252.1353 256.2806 275.7712 284.3683 388.4689 390.0753 442.8400 463.2610 477.8995 515.2235 537.0741 604.7274 659.2720 706.0381 708.0888 717.8179 724.9053 770.4498 817.7153 863.5787 1596.3833 1607.3361 1619.1749 1624.3484 1634.3443 1654.0968 1665.0842 3293.7771 3328.4168 3358.0245 3438.3466 3444.7464 3473.1859 3505.3600 3552.4627 3578.1082 3827.2001 3827.8599 3829.2603 3832.1467 3833.3179 5.3018 4.9746 5.2544 6.9199 6.9767 7.1422 3.0884 3.4705 6.1581 5.0871 4.4603 5.6352 2.1632 1.6066 2.1861 1.3432 2.0176 3.6552 1.1150 1.3340 1.0594 1.0651 1.0407 1.0809 1.0633 1.0407 1.0695 1.0547 1.0450 1.0418 1.0554 1.0344 1.0486 1.0486 1.0346 1.0374 1.0779 1.0745 1.0730 1.0715 1.0689 1.0710 1.0709 1.0662 1.0660 1.0652 1.0644 1.0653 1.0565 1.0723 1.0510 1.0837 1.0670 1.0664 1.0671 1.0672 1.0672 0.0020 0.0028 0.0063 0.0160 0.0201 0.0377 0.0528 0.0637 0.1310 0.1109 0.1042 0.1373 0.0700 0.0534 0.0757 0.0485 0.0756 0.1414 0.0500 0.0636 0.0942 0.0955 0.1202 0.1367 0.1431 0.1628 0.1818 0.2272 0.2676 0.3060 0.3118 0.3140 0.3247 0.3667 0.4076 0.4558 1.6184 1.6355 1.6574 1.6658 1.6822 1.7265 1.7493 6.8154 6.9580 7.0768 7.4143 7.4478 7.5087 7.7627 7.8145 8.1749 9.2081 9.2065 9.2193 9.2339 9.2398 3.3746 6.6682 7.4459 1.3590 1.6871 1.8435 7.8525 29.5235 10.0369 44.8761 24.6246 68.3812 90.1351 148.4847 76.5624 105.1491 104.0128 38.0576 198.8018 230.4929 72.6967 128.0573 75.0204 23.1348 152.0116 53.5755 137.1487 88.2461 112.1772 264.9317 491.5980 164.2848 632.7223 425.5708 141.8450 17.5840 264.3431 86.9726 155.3194 89.8339 42.1288 127.1031 143.9435 653.7727 1756.5104 1570.1634 1004.4672 417.2503 776.1415 1116.2148 435.2495 1047.3639 183.3101 99.3744 93.1422 163.3486 104.7716 -0.10 0.20 -0.14 -0.09 0.09 -0.30 0.01 0.14 0.02 0.01 0.04 -0.05 0.18 -0.13 -0.08 0.32 -0.25 -0.05 -0.06 -0.02 0.03 -0.02 0.00 -0.03 0.14 -0.10 -0.10 -0.02 0.01 0.11 0.02 0.06 -0.08 -0.04 0.13 -0.12 0.08 0.05 0.23 0.11 0.02 0.15 0.06 0.06 0.24 -0.16 -0.15 0.15 -0.10 -0.09 0.07 -0.29 -0.28 0.11 0.05 -0.01 -0.10 0.07 0.08 -0.12 -0.02 -0.05 -0.01 -0.15 -0.04 -0.09 -0.11 -0.03 -0.20 -0.09 -0.04 -0.08 0.00 -0.01 0.08 0.03 0.27 0.21 0.03 0.61 0.14 -0.05 0.05 -0.06 -0.01 0.03 -0.13 0.03 0.13 0.01 -0.01 0.02 -0.04 0.03 -0.05 0.14 -0.02 -0.04 0.08 0.03 -0.02 -0.04 0.04 0.07 0.04 0.09 -0.08 -0.02 0.05 -0.17 0.06 0.04 -0.14 0.10 0.07 -0.30 0.05 0.05 -0.04 -0.20 0.04 -0.08 -0.19 0.08 -0.08 -0.13 0.29 -0.03 0.16 0.21 -0.02 0.44 0.17 -0.00 0.07 -0.01 0.02 -0.16 -0.02 0.10 0.09 -0.06 0.26 0.06 0.02 -0.02 -0.12 0.02 0.01 -0.10 -0.02 0.04 0.02 0.02 -0.01 -0.11 -0.02 0.03 -0.18 0.04 -0.00 -0.11 0.04 0.03 -0.07 0.02 0.04 -0.03 0.01 0.05 -0.03 -0.25 -0.12 0.14 -0.16 -0.06 0.00 -0.44 -0.24 0.09 -0.04 0.00 -0.05 -0.01 0.03 0.04 -0.10 -0.03 0.02 0.12 -0.07 -0.15 0.08 -0.16 -0.13 0.17 -0.08 -0.13 0.00 0.30 -0.04 0.02 -0.17 0.22 -0.05 -0.02 0.18 -0.12 0.27 0.07 -0.10 0.18 -0.00 -0.03 -0.14 0.16 -0.09 0.22 0.08 -0.00 0.28 -0.02 0.03 0.20 -0.02 0.15 -0.16 -0.03 0.09 -0.18 0.03 0.14 -0.14 -0.09 0.01 -0.04 -0.11 0.02 0.08 -0.07 0.04 0.04 -0.09 -0.17 -0.11 0.03 -0.18 -0.10 -0.04 -0.14 -0.09 -0.01 0.17 -0.03 -0.16 0.19 0.05 -0.14 0.06 -0.06 -0.11 0.16 -0.01 -0.02 0.01 0.05 -0.05 0.01 0.05 -0.05 -0.22 -0.11 -0.00 -0.21 -0.04 0.02 -0.06 0.13 -0.07 -0.21 -0.10 0.03 0.24 -0.02 0.00 0.21 0.01 -0.02 -0.16 -0.22 0.02 -0.10 -0.17 -0.00 -0.15 -0.25 0.11 0.09 0.12 0.24 0.13 0.09 0.15 -0.02 0.02 0.20 -0.13 0.21 -0.05 -0.15 0.17 -0.12 -0.05 0.15 0.05 0.08 -0.03 -0.05 0.04 -0.00 0.13 -0.04 -0.04 -0.06 -0.00 0.11 0.00 -0.04 0.17 -0.13 -0.04 0.18 -0.13 0.01 0.03 0.34 0.02 -0.06 0.26 0.05 0.06 -0.12 -0.01 -0.00 0.27 -0.06 0.17 -0.08 -0.02 0.14 -0.05 -0.23 -0.16 -0.01 -0.15 -0.09 -0.05 -0.16 -0.22 -0.02 -0.07 -0.10 -0.07 -0.04 -0.03 -0.08 -0.10 -0.15 -0.08 0.30 -0.07 -0.00 0.32 -0.00 -0.00 0.21 -0.04 -0.04 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.02 -0.02 0.02 0.04 0.04 0.02 -0.02 -0.08 0.08 0.02 0.00 0.06 0.27 0.03 -0.01 0.18 0.05 0.17 -0.04 -0.12 0.01 0.18 0.01 -0.18 -0.03 0.03 0.02 -0.02 -0.03 -0.00 -0.14 -0.06 0.07 -0.12 -0.03 0.05 -0.23 -0.04 0.29 -0.00 0.01 -0.00 -0.01 0.02 0.03 0.02 -0.05 -0.00 -0.07 0.06 -0.12 -0.11 0.29 -0.67 -0.02 0.04 -0.09 -0.10 0.05 0.11 -0.13 0.05 0.20 -0.12 0.10 0.03 0.04 -0.18 -0.03 -0.00 -0.11 0.09 -0.05 0.05 0.06 -0.05 0.00 0.19 -0.03 -0.02 0.15 -0.01 -0.15 0.04 -0.05 -0.02 0.19 0.07 -0.07 -0.14 0.05 0.07 -0.11 0.05 0.02 -0.16 -0.05 -0.04 -0.09 0.15 0.02 -0.48 0.03 0.06 0.06 0.06 0.02 -0.01 -0.07 -0.04 0.03 0.02 0.03 -0.11 -0.01 0.21 -0.52 0.06 0.01 -0.08 -0.11 0.00 0.09 -0.20 -0.10 0.27 -0.10 0.03 0.04 -0.07 0.35 -0.05 0.01 -0.08 0.07 -0.04 0.04 0.05 -0.03 -0.19 -0.22 -0.03 -0.08 -0.18 0.01 -0.11 0.04 -0.02 -0.08 -0.11 -0.11 0.33 -0.05 -0.07 0.26 -0.05 -0.07 -0.06 -0.04 -0.08 -0.06 -0.04 -0.05 -0.07 -0.08 0.16 0.08 0.16 0.20 0.14 0.17 0.11 -0.00 0.15 0.16 -0.08 -0.03 0.17 -0.13 0.09 0.16 -0.10 -0.01 0.18 0.17 -0.11 0.22 0.32 -0.10 0.04 0.15 -0.10 -0.13 0.07 0.20 0.00 -0.10 0.08 -0.06 0.03 0.06 -0.05 -0.18 0.01 -0.05 -0.09 0.04 0.02 -0.14 0.06 -0.05 -0.11 0.08 -0.11 -0.01 0.29 -0.12 -0.08 0.26 0.02 0.02 -0.14 -0.06 -0.03 -0.08 0.05 0.04 -0.32 -0.13 0.06 -0.07 -0.20 0.01 0.02 -0.01 0.04 -0.04 0.10 0.00 -0.05 0.11 0.23 -0.30 0.02 0.03 -0.09 -0.04 0.18 0.08 0.01 0.33 0.08 -0.18 0.16 0.10 0.00 -0.12 -0.02 0.16 -0.07 0.08 0.08 0.08 0.05 -0.01 0.19 -0.12 0.00 0.09 -0.20 0.07 0.01 0.03 0.01 0.07 -0.22 0.06 -0.12 -0.00 0.04 -0.05 0.00 -0.18 -0.17 -0.07 -0.14 -0.11 -0.10 -0.12 -0.24 -0.04 -0.06 0.01 -0.04 -0.06 -0.04 -0.07 -0.07 0.09 -0.03 0.07 -0.02 0.06 0.12 -0.18 0.50 0.00 -0.02 0.06 0.07 -0.12 -0.09 0.11 -0.12 -0.22 0.12 -0.14 -0.04 0.02 -0.11 -0.06 -0.18 -0.10 0.07 -0.16 -0.05 0.06 -0.08 0.18 -0.05 -0.02 0.06 -0.23 -0.11 -0.22 0.05 -0.02 0.11 -0.03 0.00 -0.13 -0.03 0.01 -0.17 -0.03 -0.01 0.09 0.13 -0.03 0.03 0.12 -0.16 0.18 0.30 -0.04 0.23 0.10 -0.03 0.06 0.00 -0.15 0.13 0.06 0.24 -0.11 -0.12 0.27 -0.10 0.01 0.20 -0.14 -0.12 0.02 0.08 -0.01 -0.03 0.03 0.12 -0.02 0.05 0.04 0.00 -0.05 0.06 -0.03 0.02 -0.05 -0.10 0.19 -0.08 0.08 -0.01 0.07 0.15 -0.06 -0.07 -0.11 0.06 -0.12 0.14 -0.04 0.13 -0.07 -0.01 0.01 -0.08 -0.01 -0.00 0.06 -0.07 0.03 0.06 -0.10 0.02 0.17 -0.11 -0.21 0.01 0.08 0.05 -0.00 0.05 0.07 0.03 0.13 0.06 -0.09 -0.05 -0.14 -0.06 -0.49 0.59 -0.03 -0.11 -0.05 0.06 0.02 -0.11 -0.30 -0.28 0.75 -0.07 0.01 -0.11 -0.05 -0.07 0.00 0.05 0.01 0.02 0.23 -0.21 0.07 -0.01 0.03 0.01 -0.02 0.02 0.02 0.04 0.02 0.03 -0.02 0.02 -0.02 -0.08 -0.06 -0.02 -0.17 -0.00 -0.10 -0.04 0.05 -0.01 -0.06 0.08 0.03 -0.02 0.03 -0.01 0.06 -0.02 0.04 0.03 -0.05 0.09 0.14 0.04 0.06 -0.01 -0.01 0.02 -0.03 -0.01 -0.05 0.03 -0.01 0.03 -0.04 -0.05 -0.01 -0.26 -0.25 0.49 -0.08 -0.03 -0.06 0.12 0.07 0.04 -0.05 -0.03 0.04 0.16 -0.34 0.11 0.02 -0.04 -0.01 0.07 -0.03 -0.10 -0.09 0.03 0.08 0.06 -0.01 0.09 0.17 0.05 0.07 0.07 0.13 -0.03 -0.02 0.02 0.02 -0.08 0.01 0.09 0.06 0.01 -0.17 -0.10 0.00 -0.08 -0.10 0.02 -0.08 -0.11 -0.10 -0.10 0.03 0.08 -0.07 0.07 -0.10 0.42 -0.05 0.08 -0.07 -0.02 0.04 -0.01 -0.23 -0.24 0.39 0.01 0.02 0.05 0.02 -0.00 0.01 -0.03 -0.01 -0.05 -0.44 0.53 -0.16 -0.00 0.00 -0.03 -0.02 0.02 0.01 0.01 -0.08 -0.08 -0.02 0.01 -0.05 0.06 -0.00 0.03 -0.03 0.08 -0.05 0.05 -0.05 0.05 0.13 -0.07 -0.07 0.05 -0.05 0.07 -0.04 0.01 -0.02 -0.05 -0.01 0.00 0.03 0.16 0.01 0.02 -0.03 0.04 0.01 0.18 -0.28 -0.02 -0.02 0.03 0.01 -0.08 -0.03 0.01 -0.11 -0.06 0.06 -0.07 -0.05 0.03 0.01 0.01 0.14 -0.08 0.03 -0.30 0.64 -0.13 -0.00 -0.03 0.05 -0.01 -0.08 0.04 0.01 -0.03 -0.12 -0.04 0.01 0.03 0.01 0.01 -0.00 0.01 -0.00 -0.01 -0.09 0.13 -0.02 -0.10 -0.01 -0.14 -0.27 0.27 0.09 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.04 0.17 0.02 -0.02 0.02 -0.03 0.00 -0.15 0.36 -0.05 -0.02 0.05 0.03 0.04 -0.01 0.03 0.02 -0.06 0.03 0.01 0.06 -0.09 -0.04 -0.05 -0.12 -0.11 0.04 -0.50 0.15 -0.02 -0.02 0.03 -0.02 0.05 0.13 -0.09 -0.18 0.00 0.11 0.06 -0.00 0.08 -0.11 -0.04 -0.05 -0.08 -0.07 -0.03 0.04 -0.03 0.06 0.02 -0.14 -0.00 0.07 0.01 -0.17 0.11 -0.17 -0.03 0.10 -0.10 0.04 0.15 -0.25 -0.02 0.09 0.27 -0.01 0.13 0.11 0.43 0.03 0.24 0.07 0.00 -0.01 0.01 0.05 0.08 -0.06 -0.04 -0.01 -0.01 0.02 0.02 -0.02 -0.02 0.01 0.01 0.14 -0.07 0.03 -0.00 -0.00 -0.01 0.02 0.04 -0.02 -0.00 -0.05 -0.04 0.02 0.01 0.04 0.01 0.01 -0.01 0.02 -0.02 -0.02 -0.01 0.00 0.01 -0.02 0.01 0.04 0.09 -0.04 -0.15 -0.02 -0.06 0.01 -0.04 -0.04 0.06 0.26 0.87 0.17 0.02 0.01 -0.03 0.04 0.10 -0.03 -0.05 -0.09 0.16 -0.02 0.05 0.02 -0.08 -0.21 -0.02 0.21 0.06 0.05 -0.04 -0.06 0.06 -0.03 0.00 0.01 0.05 -0.14 0.03 -0.01 -0.01 0.03 -0.03 -0.05 0.05 -0.03 0.01 0.03 -0.03 -0.11 -0.12 0.00 0.00 0.00 -0.04 0.10 0.01 0.06 -0.04 -0.10 0.02 -0.00 -0.01 -0.39 0.13 0.76 -0.01 -0.02 0.00 -0.02 -0.01 0.02 0.06 0.17 0.04 0.01 0.02 -0.03 0.02 -0.06 0.14 0.00 -0.00 0.02 0.00 0.01 0.00 -0.02 -0.11 -0.05 0.10 0.00 0.05 -0.02 -0.01 0.01 -0.04 -0.01 0.01 0.59 0.32 -0.06 -0.00 0.00 -0.01 0.06 0.06 -0.09 -0.14 -0.24 -0.51 0.08 -0.03 0.09 -0.00 -0.01 0.00 -0.01 0.02 0.01 0.01 -0.01 -0.00 -0.13 -0.11 0.11 -0.09 0.10 -0.08 0.02 0.01 -0.01 0.03 0.03 -0.03 -0.05 -0.10 -0.03 0.00 0.00 0.03 0.04 0.16 0.06 -0.13 -0.01 0.07 -0.01 -0.03 -0.01 0.09 0.52 0.27 -0.43 0.05 -0.31 0.01 0.02 -0.01 -0.02 -0.03 -0.00 0.06 0.15 -0.04 -0.00 -0.00 0.01 -0.02 -0.02 0.03 -0.01 -0.12 -0.13 -0.02 -0.04 -0.06 -0.00 0.01 -0.00 0.07 -0.06 0.05 0.03 0.00 -0.01 0.11 0.26 0.10 0.10 -0.17 0.35 0.01 -0.00 -0.00 0.05 0.03 -0.05 -0.07 -0.01 -0.02 0.00 0.01 -0.00 0.03 0.05 0.08 -0.06 -0.01 0.03 0.00 -0.00 0.01 0.03 0.03 -0.05 -0.01 -0.01 0.02 0.20 -0.02 0.05 -0.00 0.00 -0.00 -0.02 -0.01 0.00 -0.00 0.00 0.01 0.02 -0.15 -0.12 0.06 -0.05 0.03 -0.01 0.03 0.02 0.01 0.00 -0.02 -0.08 -0.02 -0.15 -0.01 0.00 -0.01 0.04 0.06 -0.01 0.03 -0.05 0.05 -0.02 0.02 -0.01 -0.25 0.02 0.44 0.55 -0.24 0.10 -0.00 -0.03 -0.00 0.10 0.29 0.14 -0.30 0.06 -0.14 0.00 0.01 -0.01 -0.03 -0.12 -0.03 0.09 -0.00 0.04 -0.05 -0.09 0.10 0.01 0.01 -0.00 -0.13 -0.09 0.02 0.00 0.00 0.01 0.06 -0.09 -0.14 0.15 -0.07 0.14 0.05 -0.08 0.00 -0.01 -0.00 0.01 0.04 0.05 0.12 -0.02 0.01 -0.00 0.06 0.09 -0.05 0.08 -0.09 0.00 0.04 -0.01 0.01 0.22 0.21 -0.22 -0.32 0.09 -0.06 -0.01 -0.03 -0.03 0.16 0.48 0.20 -0.47 -0.05 0.03 -0.01 -0.01 -0.00 0.03 0.25 0.14 -0.17 0.05 -0.18 0.00 0.02 -0.02 0.02 0.02 -0.01 -0.13 -0.08 0.01 -0.01 -0.00 -0.00 0.20 0.17 -0.27 -0.02 0.14 0.10 0.23 -0.07 0.31 -0.00 -0.00 -0.00 0.03 -0.04 0.02 0.03 -0.02 0.01 -0.20 -0.37 0.03 -0.38 0.38 -0.02 0.00 -0.00 0.00 0.01 0.02 0.00 0.00 0.01 0.00 -0.01 -0.02 0.01 0.02 0.12 -0.07 -0.08 -0.00 -0.03 0.01 -0.02 0.00 0.03 -0.02 -0.06 0.12 0.09 -0.19 -0.29 -0.32 0.28 0.00 -0.01 -0.00 -0.04 0.03 -0.01 -0.01 0.01 -0.00 0.15 0.18 -0.18 -0.01 0.01 0.00 0.24 -0.40 -0.04 0.01 0.01 -0.02 -0.04 0.47 0.17 -0.02 0.01 0.00 0.01 0.14 0.08 0.12 -0.12 -0.01 -0.01 0.00 -0.00 -0.07 -0.05 0.08 0.12 -0.03 0.03 -0.00 0.00 0.01 -0.04 -0.08 -0.08 0.10 0.01 -0.01 0.00 0.01 0.00 -0.03 -0.13 -0.05 0.02 -0.08 0.20 0.06 0.23 -0.24 0.00 -0.01 -0.00 -0.05 0.02 -0.01 -0.02 -0.02 0.01 0.24 0.33 -0.25 0.04 -0.04 0.02 0.28 -0.04 0.44 0.00 -0.00 0.01 -0.00 -0.23 -0.12 -0.03 0.01 -0.04 0.07 0.29 0.07 0.14 -0.23 0.23 0.00 0.00 -0.00 -0.01 -0.08 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.01 -0.04 -0.05 -0.06 0.07 -0.02 0.04 -0.00 -0.00 0.00 0.01 0.02 0.00 0.01 0.03 -0.06 -0.40 0.20 -0.33 -0.00 0.01 -0.00 -0.02 -0.03 0.01 0.00 -0.01 0.00 -0.10 0.45 0.41 0.11 -0.09 0.05 -0.00 -0.11 -0.12 0.02 -0.01 0.00 -0.01 0.06 0.00 0.00 -0.00 0.01 0.00 -0.06 -0.05 -0.03 0.05 -0.06 0.01 0.03 -0.00 -0.10 -0.28 0.03 0.10 -0.11 0.01 -0.00 -0.02 -0.03 0.08 0.15 0.18 -0.17 -0.13 0.18 -0.00 -0.01 0.02 0.01 -0.01 -0.04 0.21 0.22 -0.39 -0.16 -0.05 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.02 -0.02 -0.02 -0.01 -0.10 -0.02 0.05 -0.05 0.01 -0.12 0.62 0.42 0.00 -0.02 0.00 -0.13 0.25 -0.03 -0.01 -0.01 -0.00 0.03 0.06 0.00 0.01 -0.05 0.07 0.01 0.01 0.00 -0.02 -0.15 -0.04 -0.02 -0.00 -0.01 -0.00 0.01 -0.00 0.00 0.01 0.01 -0.00 -0.02 0.05 0.01 -0.01 -0.02 0.04 0.12 0.02 -0.30 -0.27 0.44 -0.04 -0.18 0.20 -0.02 0.02 0.00 0.05 -0.03 0.01 0.00 -0.00 -0.01 0.03 -0.02 -0.07 0.32 -0.35 0.06 -0.00 0.13 0.13 0.00 0.01 -0.01 -0.09 0.23 0.00 0.00 0.00 -0.00 0.13 -0.10 -0.28 -0.08 0.07 0.04 0.00 0.01 -0.01 -0.04 -0.16 -0.02 -0.01 -0.05 -0.01 -0.01 0.02 -0.01 -0.03 -0.07 0.01 0.07 -0.11 0.22 -0.00 0.01 -0.02 -0.05 -0.06 0.06 -0.05 -0.07 0.14 -0.14 -0.14 0.10 0.00 -0.00 0.00 0.01 0.01 -0.00 0.01 -0.01 -0.02 -0.04 0.27 0.20 -0.04 0.03 -0.02 -0.04 0.26 0.19 -0.01 -0.00 -0.03 0.45 -0.09 0.53 -0.00 -0.00 -0.01 0.02 0.02 -0.02 0.00 -0.02 0.05 -0.02 -0.01 0.00 0.02 0.35 0.13 0.15 -0.02 0.04 0.01 -0.01 0.00 0.01 -0.03 0.03 -0.01 0.08 -0.15 -0.00 -0.00 0.02 0.01 0.00 -0.02 0.13 0.14 -0.24 0.41 -0.09 0.21 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.02 -0.03 0.41 0.24 0.22 -0.23 0.05 0.04 -0.06 0.02 -0.01 -0.01 0.01 -0.16 -0.06 -0.23 -0.01 -0.00 0.01 0.04 -0.03 -0.09 -0.02 0.02 -0.02 -0.01 -0.01 -0.01 0.08 0.43 0.06 -0.03 -0.04 -0.02 0.00 0.00 -0.01 -0.02 -0.10 0.03 0.05 -0.08 0.14 0.01 -0.01 -0.01 0.06 0.09 -0.05 -0.19 -0.18 0.29 -0.02 -0.10 0.11 0.01 -0.02 -0.00 -0.04 0.01 -0.01 0.00 -0.01 -0.02 -0.06 0.23 0.21 -0.34 0.37 -0.06 -0.04 0.15 0.08 0.01 -0.01 0.01 -0.34 0.30 -0.29 0.01 0.00 -0.02 -0.10 0.07 0.20 0.02 -0.03 0.05 0.01 -0.01 0.00 0.06 0.16 -0.01 -0.07 0.03 -0.01 0.01 -0.02 -0.00 0.05 0.09 0.02 -0.09 0.02 -0.08 -0.00 0.01 -0.00 -0.02 -0.05 0.01 0.03 0.01 0.00 0.27 -0.14 0.24 0.01 -0.00 -0.01 -0.10 -0.02 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 0.03 -0.15 0.20 0.00 -0.03 0.05 0.00 -0.02 0.02 -0.01 0.17 -0.13 0.15 0.01 -0.00 -0.01 -0.15 0.07 0.28 0.02 -0.02 -0.00 0.00 0.02 -0.02 -0.08 -0.27 -0.01 0.02 -0.13 -0.03 0.00 0.00 -0.02 0.02 0.09 -0.03 -0.01 -0.34 0.61 0.00 0.00 -0.00 0.00 -0.03 -0.02 -0.03 -0.05 0.09 -0.07 0.02 -0.04 0.00 0.01 -0.02 -0.14 0.05 -0.03 0.01 0.01 -0.00 -0.04 -0.07 0.04 0.36 -0.32 0.12 -0.04 0.03 -0.03 0.00 -0.00 0.00 -0.02 0.03 -0.00 0.02 -0.01 -0.02 -0.41 0.11 0.69 -0.04 0.06 -0.07 -0.00 -0.00 0.00 0.01 0.06 0.01 0.00 0.02 0.01 -0.01 0.01 0.00 -0.02 -0.07 0.03 0.04 0.07 -0.11 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.02 -0.01 0.02 -0.33 0.15 -0.27 0.00 0.00 0.00 -0.02 -0.02 0.01 0.00 0.01 0.01 0.03 -0.25 -0.16 -0.04 0.05 -0.00 -0.01 -0.01 -0.03 0.02 -0.02 0.01 -0.06 0.09 -0.03 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.02 -0.01 -0.01 0.07 0.59 0.14 0.12 -0.12 0.00 0.00 0.01 -0.01 -0.03 -0.07 -0.09 0.07 -0.24 0.45 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 -0.02 -0.03 -0.02 0.27 0.24 -0.06 0.00 -0.00 0.01 0.04 0.04 -0.05 0.06 0.17 0.38 -0.05 0.03 -0.05 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.03 0.01 0.16 0.28 0.02 -0.16 0.18 -0.13 -0.01 -0.00 0.00 0.07 0.03 -0.11 0.10 -0.02 0.02 -0.04 -0.02 -0.01 0.12 0.36 0.19 0.53 -0.02 -0.01 0.01 0.01 0.01 -0.01 -0.08 -0.05 -0.11 -0.01 -0.03 -0.02 -0.01 0.01 -0.00 -0.01 -0.00 0.03 0.03 -0.00 0.00 -0.00 0.00 0.03 0.03 -0.03 -0.01 0.04 0.04 -0.03 0.01 -0.02 0.00 0.00 -0.00 0.01 -0.02 -0.00 -0.00 -0.05 0.01 0.32 0.54 0.05 -0.29 0.34 -0.24 0.01 0.00 -0.01 -0.08 -0.02 0.14 -0.12 0.03 -0.03 0.03 0.02 0.01 -0.09 -0.27 -0.15 -0.41 0.01 0.02 -0.04 -0.03 -0.04 0.06 0.52 0.31 0.69 -0.05 0.29 0.08 0.05 -0.04 -0.00 -0.01 -0.00 0.06 0.05 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.02 0.04 0.09 -0.01 0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.08 0.05 -0.00 -0.01 -0.00 0.03 0.07 0.02 -0.02 0.02 -0.04 0.01 -0.00 -0.00 -0.04 -0.01 0.07 -0.06 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.05 -0.03 -0.07 -0.00 0.01 0.01 0.00 0.00 -0.01 -0.07 -0.04 -0.09 0.01 -0.04 -0.02 -0.00 -0.00 -0.03 -0.03 -0.03 0.35 0.31 -0.07 -0.00 0.01 -0.01 -0.07 -0.08 0.08 0.12 0.21 0.53 0.09 -0.05 0.09 0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 0.02 -0.00 -0.14 -0.24 -0.03 0.12 -0.14 0.10 0.03 -0.00 -0.01 -0.16 -0.01 0.30 -0.26 0.06 -0.06 0.01 0.01 0.00 -0.04 -0.14 -0.07 -0.21 -0.01 0.02 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.02 -0.00 -0.01 -0.01 0.02 -0.03 0.01 0.01 0.01 -0.13 -0.12 0.03 0.00 -0.01 0.01 0.08 0.08 -0.10 -0.05 -0.08 -0.20 -0.11 0.06 -0.10 0.00 -0.00 -0.00 0.02 0.02 0.03 0.00 -0.00 0.00 0.01 0.02 0.01 -0.01 0.02 -0.01 0.04 -0.01 -0.03 -0.30 0.01 0.59 -0.49 0.13 -0.11 -0.02 -0.01 -0.00 0.06 0.20 0.10 0.31 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.02 -0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.07 -0.06 0.02 -0.00 0.04 -0.05 -0.36 -0.38 0.40 -0.03 -0.04 -0.11 0.45 -0.26 0.42 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.09 0.12 -0.01 -0.07 0.07 -0.04 0.01 -0.00 -0.00 -0.04 0.01 0.08 -0.06 0.02 -0.01 -0.01 -0.00 -0.00 0.03 0.10 0.06 0.14 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.07 -0.05 -0.12 -0.01 -0.02 0.53 0.36 -0.28 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 0.02 -0.04 -0.00 -0.03 -0.05 -0.00 0.03 0.59 0.37 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.04 0.02 -0.03 0.09 0.08 0.01 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.05 0.01 -0.03 -0.10 -0.08 0.06 0.02 0.01 -0.01 -0.00 -0.01 0.00 0.09 0.03 -0.07 0.01 -0.00 0.00 -0.10 0.06 -0.07 0.01 0.01 0.00 -0.04 0.01 -0.02 0.63 -0.18 0.35 0.00 0.01 -0.07 0.00 0.03 0.02 -0.05 0.02 0.01 -0.01 -0.53 -0.29 -0.00 0.01 0.01 -0.01 0.01 -0.00 0.03 -0.16 -0.08 -0.01 0.02 0.02 -0.01 -0.01 0.01 0.00 0.01 0.04 0.00 0.00 -0.00 -0.02 0.01 -0.01 0.18 0.15 -0.10 -0.05 -0.03 0.03 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.04 0.03 -0.03 0.66 -0.41 0.47 -0.06 -0.05 -0.03 -0.01 0.00 -0.01 0.20 -0.06 0.11 -0.00 0.00 -0.02 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.07 0.03 -0.02 0.08 0.07 -0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.04 -0.01 0.02 0.12 0.10 -0.07 0.02 0.01 -0.01 -0.00 -0.01 0.00 0.10 0.03 -0.07 0.01 -0.01 0.01 -0.14 0.08 -0.10 0.01 0.01 0.01 -0.03 0.01 -0.02 0.48 -0.14 0.27 -0.01 0.01 -0.03 -0.00 -0.04 -0.02 0.06 -0.03 -0.02 0.00 0.66 0.36 0.00 -0.03 -0.02 0.06 -0.03 0.01 -0.09 0.54 0.26 -0.00 -0.00 0.00 -0.03 -0.03 0.02 -0.01 0.00 0.07 0.01 -0.00 0.00 -0.09 0.03 -0.05 0.50 0.41 -0.30 -0.04 -0.03 0.02 -0.01 -0.00 0.01 0.16 0.06 -0.12 0.00 -0.00 0.00 -0.04 0.03 -0.03 0.01 0.02 0.01 0.01 -0.00 0.00 -0.09 0.03 -0.05 0.00 -0.00 0.01 0.00 0.01 0.01 -0.00 0.01 0.00 0.00 -0.17 -0.09 0.00 -0.04 -0.02 0.06 -0.03 0.01 -0.10 0.58 0.28 0.02 -0.12 -0.10 0.03 0.02 -0.01 0.01 -0.00 -0.05 0.00 0.01 -0.01 0.12 -0.03 0.06 -0.40 -0.33 0.24 -0.13 -0.08 0.07 -0.01 0.00 0.02 0.21 0.08 -0.16 -0.01 0.01 -0.01 0.21 -0.12 0.15 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.10 0.06 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.04 0.02 -0.16 0.64 0.59 0.01 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.19 0.05 -0.10 -0.10 -0.08 0.06 0.17 0.10 -0.10 -0.00 -0.04 -0.03 0.19 0.05 -0.16 -0.00 0.00 -0.00 0.06 -0.03 0.04 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.17 0.04 -0.09 -0.00 -0.00 0.02 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.03 0.02 -0.00 0.02 0.01 -0.01 0.01 -0.00 0.06 -0.34 -0.16 0.01 -0.15 -0.11 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.09 -0.02 0.05 0.03 0.03 -0.02 -0.03 -0.02 0.02 -0.04 -0.01 0.04 0.67 0.27 -0.51 0.00 -0.00 0.00 -0.05 0.03 -0.03 0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.09 0.02 -0.05 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.05 -0.02 -0.06 0.26 0.23 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.03 -0.04 0.59 -0.16 0.32 0.06 0.05 -0.04 -0.47 -0.29 0.27 0.01 -0.01 -0.02 -0.05 -0.03 0.03 0.00 -0.00 0.00 -0.05 0.03 -0.04 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.03 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.06 -0.04 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.01 0.08 0.04 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.07 -0.01 0.00 0.54 -0.17 0.33 0.05 0.04 -0.03 0.54 0.36 -0.35 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.05 -0.03 0.04 0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 0.00 0.00 -0.06 -0.03 0.00 -0.00 0.00 -0.04 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.06 -0.01 0.19 0.95 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.05 -0.05 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.10 0.10 0.03 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.02 -0.01 0.09 0.01 -0.00 -0.00 -0.14 0.04 0.03 0.00 0.01 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.02 -0.11 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.06 0.06 -0.01 0.01 -0.21 -0.10 0.95 0.01 -0.00 -0.00 -0.12 0.03 0.02 0.00 -0.01 -0.01 -0.05 0.02 -0.01 0.88 -0.30 0.26 -0.01 -0.06 -0.04 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 0.08 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.01 0.01 0.00 -0.01 0.01 -0.01 -0.16 -0.17 -0.05 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 0.23 -0.08 0.07 0.00 -0.04 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.02 -0.12 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.04 -0.02 0.03 -0.05 0.03 0.65 0.66 0.21 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.07 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.03 0.14 0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.02 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.04 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.03 -0.01 0.14 -0.06 0.02 0.01 0.92 -0.25 -0.18 -0.02 -0.06 -0.03 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 126.07395 1566.16149 1649.81378 2262.96858 0.99978 -0.01961 0.0075 0.01958 0.9998 0.00329 -0.00756 -0.00314 0.99997 asymmetric 1 0.05530 0.05250 0.03827 1.15233 1.09391 0.79751 447408.6 36.11 44.24 65.12 90.19 100.56 136.12 244.99 253.86 273.41 276.71 286.55 292.53 337.19 341.77 348.90 356.32 362.77 368.73 396.77 409.14 558.92 561.23 637.15 666.53 687.59 741.29 772.73 870.07 948.55 1015.83 1018.78 1032.78 1042.98 1108.51 1176.51 1242.50 2296.84 2312.60 2329.63 2337.08 2351.46 2379.88 2395.68 4739.01 4788.85 4831.45 4947.01 4956.22 4997.14 5043.43 5111.20 5148.10 5506.49 5507.44 5509.45 5513.60 5515.29 0.170409 0.188298 0.189242 0.125171 -535.190722 -535.172833 -535.171889 -535.235960 118.159 59.705 134.850 0.000 0.000 0.000 0.889 2.981 40.409 0.889 2.981 30.148 116.381 53.743 64.293 1 0.593 1.985 6.183 2 0.594 1.984 5.780 3 0.595 1.979 5.014 4 0.597 1.972 4.371 5 0.598 1.968 4.156 6 0.603 1.953 3.562 7 0.625 1.879 2.432 8 0.628 1.871 2.366 9 0.633 1.854 2.228 10 0.634 1.851 2.205 11 0.637 1.841 2.141 12 0.639 1.835 2.103 13 0.654 1.788 1.845 14 0.656 1.783 1.821 15 0.659 1.775 1.784 16 0.661 1.767 1.747 17 0.664 1.759 1.716 18 0.666 1.752 1.687 19 0.677 1.718 1.560 20 0.683 1.703 1.507 21 0.757 1.495 1.006 22 0.758 1.491 1.000 23 0.802 1.377 0.818 24 0.821 1.332 0.757 25 0.834 1.299 0.716 26 0.870 1.216 0.621 27 0.892 1.168 0.572 28 0.963 1.022 0.442 0.266389e-57 -57.574484 -132.570148 0.642854e+21 20.808113 47.912450 0.553100e-71 -71.257196 -164.075758 1 0.825076e+01 0.916494 2.110305 2 0.673244e+01 0.828172 1.906937 3 0.456952e+01 0.659870 1.519408 4 0.329337e+01 0.517640 1.191911 5 0.295092e+01 0.469957 1.082116 6 0.217148e+01 0.336755 0.775408 7 0.118341e+01 0.073136 0.168402 8 0.113972e+01 0.056799 0.130786 9 0.105321e+01 0.022514 0.051840 10 0.103977e+01 0.016938 0.039002 11 0.100148e+01 0.000644 0.001484 12 0.979450e+00 -0.009018 -0.020764 13 0.838796e+00 -0.076344 -0.175788 14 0.826369e+00 -0.082826 -0.190714 15 0.807651e+00 -0.092776 -0.213625 16 0.788946e+00 -0.102953 -0.237057 17 0.773289e+00 -0.111658 -0.257103 18 0.759264e+00 -0.119607 -0.275406 19 0.698724e+00 -0.155695 -0.358500 20 0.674533e+00 -0.170997 -0.393735 21 0.462656e+00 -0.334742 -0.770772 22 0.460222e+00 -0.337033 -0.776047 23 0.389485e+00 -0.409509 -0.942930 24 0.366161e+00 -0.436327 -1.004681 25 0.350591e+00 -0.455199 -1.048135 26 0.314658e+00 -0.502161 -1.156268 27 0.295812e+00 -0.528985 -1.218033 28 0.245719e+00 -0.609561 -1.403567 0.133475e+08 7.125400 16.406840 1 0.876589e+01 0.942796 2.170869 2 0.725098e+01 0.860397 1.981136 3 0.509679e+01 0.707297 1.628611 4 0.383111e+01 0.583324 1.343154 5 0.349298e+01 0.543196 1.250754 6 0.272830e+01 0.435892 1.003678 7 0.178470e+01 0.251566 0.579252 8 0.174458e+01 0.241690 0.556512 9 0.166587e+01 0.221640 0.510346 10 0.165374e+01 0.218468 0.503042 11 0.161936e+01 0.209344 0.482032 12 0.159969e+01 0.204036 0.469811 13 0.147651e+01 0.169237 0.389684 14 0.146586e+01 0.166093 0.382442 15 0.144989e+01 0.161337 0.371491 16 0.143404e+01 0.156562 0.360498 17 0.142086e+01 0.152550 0.351259 18 0.140911e+01 0.148945 0.342959 19 0.135919e+01 0.133282 0.306892 20 0.133964e+01 0.126988 0.292401 21 0.118121e+01 0.072328 0.166541 22 0.117956e+01 0.071721 0.165143 23 0.113380e+01 0.054535 0.125572 24 0.111974e+01 0.049116 0.113094 25 0.111067e+01 0.045584 0.104961 26 0.109077e+01 0.037733 0.086884 27 0.108095e+01 0.033806 0.077842 28 0.105712e+01 0.024122 0.055544 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.865607e+06 5.937321 13.671186 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1787 4.8547 -4.2262 6.5436 -28.8339 -59.6397 -51.6877 -1.0936 3.9742 1.9733 17.8865 -12.9193 -4.9673 -1.0936 3.9742 1.9733 26.3337 25.1475 -45.0718 25.2595 26.4191 12.0263 -15.0099 7.7272 -5.7517 1.5737 -501.3579 -903.0119 -385.7879 -82.1615 -14.9434 24.8584 39.0942 39.4675 -15.3867 -221.4834 -192.6303 -165.7858 11.0198 -3.2471 14.7705 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.361131 1.092E-9 2.193E-5 0.1704089 0.1882983 -535.1728328 -535.1718886 -535.2359603 -9.5379843,-4.0268698,13.5648541,-1.4855074,1.3584317,1.8068606 C01 [X(H14O7)] -1.9087267 -1.7228955 0.1273549 -1.0737491 -0.0213809 0.0529398 -0.0022888 -1.0311983 -0.1979416 0.027837 -0.1855668 -0.7305237 0.3867289 0.0208782 -0.0538129 0.0219241 0.4193696 0.0453491 0.0013148 0.0208917 0.2830945 0.8369751 -0.2138713 -0.1385774 -0.2195021 0.5453087 0.0771871 -0.1580116 0.086318 0.3625326 0.7139246 -0.2303822 -0.0662442 -0.272072 0.5851626 0.0047735 -0.0963446 0.0300885 0.405104 -0.9024915 -0.2107831 0.0770829 -0.1973 -0.8595843 -0.0736658 0.0811175 -0.0915205 -1.1138033 0.3850635 0.0674119 -0.057817 0.0237047 0.3427783 0.0170949 -0.0511602 0.0569029 0.3735492 -1.0622766 0.1406524 -0.0375655 0.1228367 -0.9767922 -0.0572414 -0.0466123 -0.0681999 -1.0680175 0.3989556 -0.0320006 -0.0113115 -0.0258514 0.4269548 -0.1107797 -0.0477056 -0.1595843 0.7980163 0.6308863 0.2497833 0.1434765 0.2725072 0.6255552 0.214911 0.1563643 0.196234 0.5148824 0.5044627 0.1245828 0.1036054 0.121052 0.6113646 0.1489173 0.1378772 0.1964032 0.4972923 -0.9564622 0.0488591 0.0481523 0.0514603 -1.1150995 -0.0140563 0.0520363 -0.0136536 -1.2229517 0.4582902 0.1390551 0.0957315 0.1816124 0.6697095 0.229936 0.1189557 0.2037661 0.5818721 -0.8639216 0.0290773 0.1340725 0.0377187 -1.0394483 -0.0254264 0.0913046 -0.027233 -1.156116 0.3529654 0.0333684 -0.1528463 0.045923 0.4646306 -0.1617898 -0.1923827 -0.1590224 1.0356761 0.2846726 -0.0131195 -0.0424082 -0.0314408 0.415831 -0.0064948 0.0232089 0.0072406 0.3870468 -1.1102693 0.1142751 0.046691 0.1376857 -0.7580262 0.1672914 0.0483281 0.1997348 -1.0983183 0.4326969 0.019561 -0.0531663 0.0243377 0.4304756 -0.2649377 -0.0451578 -0.2347377 1.0177632 0.4264235 0.0007788 0.0141154 -0.0116026 0.2952038 -0.0168072 0.0126452 -0.0791731 0.3715433 -1.1655816 0.0240991 0.0530225 0.0148847 -1.0411988 0.0186623 0.0142831 0.039128 -0.8723843 0.3761108 -0.0042778 -0.0655506 0.0165361 0.4152925 -0.0015524 -0.0153544 -0.0325126 0.299773 0.946596 -0.2865671 -0.0895898 -0.3121255 0.5737108 0.0065704 -0.1125434 0.0144962 0.3339689 75.2447698|-0.6900584|74.405135|-0.2786339|1.1532857|77.9084627 -0.000030451 0.000035672 0.000016643 -0.000013149 0.000020407 -0.000002737 0.000018278 -0.000039325 -0.000028620 -0.000006633 -0.000011627 0.000014608 0.000030244 -0.000001305 0.000023863 -0.000007321 0.000013395 -0.000001392 -0.000037900 -0.000035781 0.000012259 0.000015935 0.000013421 -0.000001508 -0.000003589 -0.000013162 -0.000006780 0.000034336 0.000059412 -0.000006311 0.000000201 0.000015366 -0.000035494 0.000007205 -0.000007817 0.000007404 -0.000037324 0.000007451 0.000035556 0.000003416 0.000005135 -0.000035033 -0.000003357 -0.000001925 0.000012854 0.000023171 -0.000041705 -0.000035095 -0.000015244 -0.000011751 0.000022616 0.000012726 0.000010660 -0.000011197 0.000010292 -0.000024432 0.000013685 0.000032738 -0.000010048 0.000003337 -0.000033573 0.000017959 0.000001344 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.8365,-1.5603,-2.1501;1.0458,-1.5269,-3.0915;-.0335,-1.1118,-2.0656;1.433,1.0572,-.6222;-2.354,-.8324,.8237;-2.1283,-1.7422,1.0538;-.1586,2.0013,-.4642;-.3396,1.7352,.4588;-1.7331,-.2739,1.3426;-.6774,1.3647,-.9939;2.168,.4085,-.6586;1.8038,-.3168,-1.2089;-1.5069,-.169,-1.6851;-1.8888,-.4697,-.8257;-2.24,-.1387,-2.3119;1.8958,-.389,1.9526;2.0549,-.1727,1.0018;1.8041,-1.3493,1.9834;-.5444,.8311,2.0737;-.7121,1.232,2.9353;.3293,.3762,2.1411; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.8365,-1.5603,-2.1501;1.0458,-1.5269,-3.0915;-.0335,-1.1118,-2.0656;1.433,1.0572,-.6222;-2.354,-.8324,.8237;-2.1283,-1.7422,1.0538;-.1587,2.0013,-.4642;-.3396,1.7352,.4588;-1.7331,-.2739,1.3426;-.6774,1.3647,-.9939;2.168,.4085,-.6586;1.8038,-.3168,-1.2089;-1.5069,-.169,-1.6851;-1.8888,-.4697,-.8257;-2.24,-.1387,-2.3119;1.8958,-.389,1.9526;2.0549,-.1727,1.0018;1.8041,-1.3493,1.9834;-.5444,.8311,2.0737;-.7121,1.232,2.9353;.3293,.3762,2.1411; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #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 7H2O-solo/ CONF60 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 245 A 238 A 238 364 245 35 35 386.4075578042 21 21 21 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) -0.0177808093 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964973 0.000000 0.982432 1.545872 0.000000 3.088955 3.595156 2.989778 0.000000 4.421821 5.231599 3.716254 4.472442 0.000000 4.369048 5.225454 3.810036 4.829984 0.965173 0.000000 4.064171 4.560869 3.503077 1.857363 3.808973 4.494201 0.000000 4.364658 5.016544 3.817337 2.184137 3.283899 3.955531 0.977511 0.000000 4.522900 5.380856 3.899538 3.956810 0.983265 1.547737 3.304543 2.599921 0.000000 3.490583 3.966190 2.774199 2.164865 3.307818 3.993843 0.977195 1.536788 3.042769 0.000000 2.806028 3.305212 3.022871 0.980960 4.917886 5.100627 2.826329 3.049065 4.437214 3.020430 0.000000 1.835134 2.362860 2.177501 1.539346 4.656636 4.755314 3.127197 3.403851 4.361338 3.004970 0.980630 0.000000 2.764648 3.215259 1.790102 3.358060 2.729798 3.219153 2.831712 3.096014 3.037985 1.875653 3.859038 3.347992 0.000000 3.220328 3.855275 2.321978 3.661599 1.751724 2.282400 3.038079 2.985285 2.182729 2.204687 4.154128 3.715525 0.987329 0.000000 3.392933 3.651207 2.424111 4.216243 3.213435 3.729863 3.510789 3.847116 3.691997 2.537551 4.739584 4.195302 0.965022 1.562583 0.000000 4.396178 5.240288 4.515593 2.989168 4.419516 4.339661 3.971857 3.426510 3.681605 4.287023 2.743799 3.163668 4.985971 4.695629 5.945920 0.000000 3.653035 4.428060 3.827850 2.129969 4.461563 4.468276 3.431567 3.109478 3.804632 3.716439 1.762834 2.229610 4.461634 4.356716 5.424807 0.987963 0.000000 4.250536 5.134381 4.452837 3.566232 4.347654 4.059876 4.590215 4.053927 3.752169 4.731575 3.194147 3.355147 5.080756 4.722559 6.022501 0.965142 1.552672 0.000000 5.046448 5.896513 4.601078 3.351031 2.757623 3.189150 2.821259 1.862108 1.779999 3.116495 3.873177 4.196127 4.006941 3.450547 4.800984 2.730976 2.985514 3.205923 0.000000 6.004686 6.857407 5.564397 4.157852 3.378811 3.793557 3.529147 2.554403 2.417964 3.931535 4.678584 5.089476 4.893112 4.292486 5.634381 3.224086 3.656228 3.728334 0.964927 0.000000 4.735131 5.613833 4.476802 3.052436 3.224379 3.421951 3.109134 2.263730 2.305142 3.437790 3.349596 3.725119 4.278871 3.799675 5.166796 1.753554 2.139348 2.275330 0.987396 1.564544 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.4035,-.9784,-.9843;3.2861,-1.2584,-.7127;2.27,-.1038,-.5572;.2106,-1.4531,1.1388;-.4141,2.4295,-.9915;-.417,2.2204,-1.9337;-.0687,.1476,2.0387;-.8755,.3975,1.5466;-1.1042,1.8506,-.5971;.6444,.6236,1.5698;.3594,-2.1898,.5084;1.1039,-1.8695,-.0436;1.7681,1.3958,.2817;1.0463,1.8412,-.2237;2.4179,2.0793,.486;-1.9291,-1.7218,-.9311;-1.0811,-1.9522,-.4796;-1.7035,-1.6297,-1.865;-2.1818,.7226,.2601;-3.103,.9558,.4279;-2.1933,-.1443,-.2125; 1.1523340 1.0939060 0.7975105 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= 238 RedAO= T EigKep= 3.45D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.361131008492 -535.361131008 1 5.335125866024e+02 -2.038665948326e+03 5.833938396226e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. PT51.100S Mon Apr 24 17:50:06 2023 -19.12969 -19.12925 -19.12556 -19.12319 -19.12276 -19.11352 -19.11235 -1.02799 -1.02023 -1.01517 -1.00584 -1.00568 -1.00198 -0.98937 -0.54279 -0.54239 -0.53398 -0.53054 -0.52785 -0.51983 -0.51750 -0.43669 -0.41828 -0.41266 -0.40339 -0.39455 -0.38956 -0.37172 -0.32965 -0.32901 -0.32534 -0.32440 -0.31967 -0.31658 -0.31173 0.00650 0.04397 0.05162 0.06509 0.07949 0.08830 0.11054 0.11374 0.11525 0.12434 0.14627 0.14970 0.15820 0.16011 0.16232 0.16913 0.17772 0.18365 0.19380 0.21254 0.21495 0.21738 0.22983 0.23148 0.23552 0.24298 0.25346 0.26886 0.27257 0.27361 0.27405 0.28102 0.28973 0.29630 0.29952 0.33424 0.36862 0.37097 0.41837 0.45454 0.45808 0.48927 0.49757 0.50774 0.52416 0.53341 0.54101 0.56473 0.58034 0.59378 0.60373 0.61053 0.62805 0.63677 0.64975 0.66422 0.94035 0.94103 0.94987 0.96731 0.97765 0.98072 0.99532 0.99832 1.00522 1.03250 1.03946 1.05413 1.05597 1.06809 1.07071 1.08103 1.09337 1.10437 1.11081 1.12340 1.12745 1.22574 1.23986 1.25080 1.26224 1.27524 1.27788 1.29101 1.32351 1.32889 1.34078 1.36647 1.37171 1.38506 1.40133 1.41129 1.43985 1.44578 1.47418 1.49983 1.53960 1.55187 1.56702 1.58462 1.59933 1.61580 1.64848 1.65685 1.66817 1.69046 1.70599 1.73443 1.76081 1.78926 1.80681 1.85266 2.01313 2.02685 2.03476 2.04921 2.05801 2.21790 2.25249 2.29494 2.30307 2.30713 2.34401 2.36960 2.38140 2.43869 2.54365 2.54559 2.57666 2.59613 2.61066 2.67329 2.69142 2.69793 2.73917 2.74505 2.75712 2.78632 2.80008 2.81674 3.06549 3.07323 3.08337 3.09014 3.09803 3.11806 3.12519 3.13613 3.14793 3.14845 3.15935 3.16656 3.18004 3.21034 3.29642 3.30306 3.31725 3.33090 3.33638 3.35323 3.37839 3.68037 3.68378 3.69053 3.71835 3.73016 3.73550 3.77338 3.89274 3.89956 3.90589 3.91604 3.93386 3.93679 3.94694 4.99773 5.00044 5.00834 5.01727 5.03337 5.03657 5.05534 5.34787 5.38104 5.39622 5.40681 5.44002 5.47792 5.48591 5.64596 5.65212 5.65622 5.67154 5.67700 5.72989 5.74568 49.87042 49.88952 49.90321 49.91657 49.91969 49.92620 49.96168 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 O H H H O H O H H H O H O H H O H H O H H -0.746633 0.321585 0.417787 0.370598 -0.722536 0.312814 -0.728970 0.376190 0.418371 0.363815 -0.788653 0.402925 -0.766389 0.430782 0.342197 -0.733468 0.417506 0.313322 -0.777253 0.346982 0.429029 -0.00000 1.1787 4.8547 -4.2262 6.5436 -28.8339 -59.6397 -51.6877 -1.0936 3.9742 1.9733 17.8865 -12.9193 -4.9673 -1.0936 3.9742 1.9733 26.3337 25.1475 -45.0718 25.2595 26.4191 12.0263 -15.0099 7.7272 -5.7517 1.5737 -501.3579 -903.0119 -385.7880 -82.1615 -14.9434 24.8584 39.0942 39.4675 -15.3867 -221.4834 -192.6303 -165.7859 11.0198 -3.2471 14.7705 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF60 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.361131 RMSD=1.558e-09 Dipole=-1.9087267,-1.7228952,0.1273549 Quadrupole=-9.5379825,-4.0268702,13.5648526,-1.4855066,1.3584322,1.8068606 PG=C01 [X(H14O7)] 0 0.8364844703 -1.5603151324 -2.1501146712 0 1.045770148 -1.526923243 -3.0915267823 0 -0.0335167016 -1.1118454223 -2.0655789061 0 1.4330380526 1.0571599354 -0.6221779249 0 -2.3540101148 -0.8324207614 0.8236730071 0 -2.1283420556 -1.7421778685 1.0538375841 0 -0.1586498477 2.001292669 -0.4642477708 0 -0.3395734291 1.7352438211 0.4587971034 0 -1.7330735082 -0.2738920784 1.3426075341 0 -0.6773955901 1.3646544555 -0.9938750661 0 2.1680087913 0.4084877278 -0.65858781 0 1.8037635953 -0.316849159 -1.208902962 0 -1.5068873359 -0.1690292209 -1.6851302444 0 -1.8887889548 -0.4697124543 -0.8257354769 0 -2.2400194083 -0.1387184174 -2.3119204662 0 1.8958193274 -0.3890299901 1.9526018388 0 2.0549156485 -0.1727387251 1.0018243633 0 1.8040991136 -1.3493088271 1.9834374749 0 -0.5444361903 0.8310978519 2.07372679 0 -0.7121316654 1.2319847669 2.9352671024 0 0.3293374557 0.3761943247 2.1410622367 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.8365,-1.5603,-2.1501;1.0458,-1.5269,-3.0915;-.0335,-1.1118,-2.0656;1.433,1.0572,-.6222;-2.354,-.8324,.8237;-2.1283,-1.7422,1.0538;-.1587,2.0013,-.4642;-.3396,1.7352,.4588;-1.7331,-.2739,1.3426;-.6774,1.3647,-.9939;2.168,.4085,-.6586;1.8038,-.3168,-1.2089;-1.5069,-.169,-1.6851;-1.8888,-.4697,-.8257;-2.24,-.1387,-2.3119;1.8958,-.389,1.9526;2.0549,-.1727,1.0018;1.8041,-1.3493,1.9834;-.5444,.8311,2.0737;-.7121,1.232,2.9353;.3293,.3762,2.1411; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #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=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF60 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 245 A 238 A 238 364 245 35 35 386.4075578042 21 21 21 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) -0.0177808093 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964973 0.000000 0.982432 1.545872 0.000000 3.088955 3.595156 2.989778 0.000000 4.421821 5.231599 3.716254 4.472442 0.000000 4.369048 5.225454 3.810036 4.829984 0.965173 0.000000 4.064171 4.560869 3.503077 1.857363 3.808973 4.494201 0.000000 4.364658 5.016544 3.817337 2.184137 3.283899 3.955531 0.977511 0.000000 4.522900 5.380856 3.899538 3.956810 0.983265 1.547737 3.304543 2.599921 0.000000 3.490583 3.966190 2.774199 2.164865 3.307818 3.993843 0.977195 1.536788 3.042769 0.000000 2.806028 3.305212 3.022871 0.980960 4.917886 5.100627 2.826329 3.049065 4.437214 3.020430 0.000000 1.835134 2.362860 2.177501 1.539346 4.656636 4.755314 3.127197 3.403851 4.361338 3.004970 0.980630 0.000000 2.764648 3.215259 1.790102 3.358060 2.729798 3.219153 2.831712 3.096014 3.037985 1.875653 3.859038 3.347992 0.000000 3.220328 3.855275 2.321978 3.661599 1.751724 2.282400 3.038079 2.985285 2.182729 2.204687 4.154128 3.715525 0.987329 0.000000 3.392933 3.651207 2.424111 4.216243 3.213435 3.729863 3.510789 3.847116 3.691997 2.537551 4.739584 4.195302 0.965022 1.562583 0.000000 4.396178 5.240288 4.515593 2.989168 4.419516 4.339661 3.971857 3.426510 3.681605 4.287023 2.743799 3.163668 4.985971 4.695629 5.945920 0.000000 3.653035 4.428060 3.827850 2.129969 4.461563 4.468276 3.431567 3.109478 3.804632 3.716439 1.762834 2.229610 4.461634 4.356716 5.424807 0.987963 0.000000 4.250536 5.134381 4.452837 3.566232 4.347654 4.059876 4.590215 4.053927 3.752169 4.731575 3.194147 3.355147 5.080756 4.722559 6.022501 0.965142 1.552672 0.000000 5.046448 5.896513 4.601078 3.351031 2.757623 3.189150 2.821259 1.862108 1.779999 3.116495 3.873177 4.196127 4.006941 3.450547 4.800984 2.730976 2.985514 3.205923 0.000000 6.004686 6.857407 5.564397 4.157852 3.378811 3.793557 3.529147 2.554403 2.417964 3.931535 4.678584 5.089476 4.893112 4.292486 5.634381 3.224086 3.656228 3.728334 0.964927 0.000000 4.735131 5.613833 4.476802 3.052436 3.224379 3.421951 3.109134 2.263730 2.305142 3.437790 3.349596 3.725119 4.278871 3.799675 5.166796 1.753554 2.139348 2.275330 0.987396 1.564544 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.4035,-.9784,-.9843;3.2861,-1.2584,-.7127;2.27,-.1038,-.5572;.2106,-1.4531,1.1388;-.4141,2.4295,-.9915;-.417,2.2204,-1.9337;-.0687,.1476,2.0387;-.8755,.3975,1.5466;-1.1042,1.8506,-.5971;.6444,.6236,1.5698;.3594,-2.1898,.5084;1.1039,-1.8695,-.0436;1.7681,1.3958,.2817;1.0463,1.8412,-.2237;2.4179,2.0793,.486;-1.9291,-1.7218,-.9311;-1.0811,-1.9522,-.4796;-1.7035,-1.6297,-1.865;-2.1818,.7226,.2601;-3.103,.9558,.4279;-2.1933,-.1443,-.2125; 1.1523340 1.0939060 0.7975105 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= 238 RedAO= T EigKep= 3.45D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.361131008492 -535.361131008 1 5.335125866024e+02 -2.038665948326e+03 5.833938396226e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. 1 Singlet-A 7.7861 159.24 0.0292 0.000 35 36 0.68616 -535.074996698 2 Singlet-A 7.9066 156.81 0.0591 0.000 34 36 0.69129 3 Singlet-A 7.9445 156.06 0.0085 0.000 33 36 0.66421 33 37 -0.12555 4 Singlet-A 8.0449 154.12 0.0414 0.000 31 36 0.59622 31 38 -0.11332 32 36 -0.31372 5 Singlet-A 8.0783 153.48 0.0730 0.000 31 36 0.32297 32 36 0.59193 32 37 0.10242 6 Singlet-A 8.1835 151.51 0.1416 0.000 29 36 -0.43851 30 36 0.51381 30 37 0.12094 7 Singlet-A 8.2083 151.05 0.1379 0.000 29 36 0.51328 29 37 -0.11933 30 36 0.43718 8 Singlet-A 8.9089 139.17 0.0019 0.000 33 37 0.18002 35 37 0.65992 9 Singlet-A 8.9491 138.54 0.0147 0.000 33 36 0.15323 33 37 0.54378 33 38 -0.15870 33 40 0.14817 34 37 -0.17294 35 37 -0.21308 35 38 -0.10341 10 Singlet-A 9.0407 137.14 0.0090 0.000 33 37 0.17650 34 37 0.64809 11 Singlet-A 9.0698 136.70 0.0252 0.000 32 37 -0.13633 33 37 0.10549 34 38 -0.22468 35 38 0.60238 12 Singlet-A 9.1781 135.09 0.0198 0.000 29 37 -0.16464 30 37 0.12687 31 37 -0.16668 32 36 -0.13303 32 37 0.50142 32 38 0.11350 33 37 0.14651 33 38 0.18598 34 38 -0.12729 35 38 0.10250 13 Singlet-A 9.1993 134.78 0.0449 0.000 29 36 0.12274 29 37 0.31417 30 37 0.19178 31 37 0.31021 32 37 0.24827 32 38 0.15503 33 38 -0.24261 33 40 0.12325 34 38 0.10859 35 38 0.11684 14 Singlet-A 9.2117 134.59 0.0465 0.000 28 36 0.18283 30 37 0.39650 31 37 -0.27612 32 38 -0.16940 32 40 -0.11739 33 38 -0.24500 34 37 0.10441 34 38 -0.13964 35 38 -0.14616 15 Singlet-A 9.2585 133.91 0.0244 0.000 28 36 -0.11120 29 37 -0.20009 30 37 0.15120 31 37 -0.14982 34 38 0.55846 35 38 0.20119 16 Singlet-A 9.2803 133.60 0.0052 0.000 28 36 0.25828 29 37 0.35422 30 37 -0.26471 31 37 -0.32186 31 38 0.10059 31 39 -0.12713 34 38 0.14802 35 39 -0.10760 17 Singlet-A 9.3186 133.05 0.0080 0.000 29 37 0.21728 30 37 0.25013 31 38 -0.21146 31 39 0.10130 32 37 -0.15437 33 38 0.41101 34 39 -0.12655 35 39 -0.28413 18 Singlet-A 9.3279 132.92 0.0508 0.000 28 36 0.14187 29 37 -0.17918 31 37 0.24248 31 38 0.38105 31 39 -0.13002 32 38 -0.10968 34 39 -0.15783 35 39 -0.35910 19 Singlet-A 9.3414 132.73 0.0172 0.000 28 36 0.19956 30 37 0.14518 31 37 0.20933 31 38 0.16351 32 38 -0.23397 33 38 0.25711 34 38 0.14085 35 39 0.39183 20 Singlet-A 9.3848 132.11 0.0336 0.000 28 36 -0.29779 29 37 0.13154 30 37 0.14657 31 37 -0.19119 31 38 0.35394 32 37 -0.20143 32 38 0.22358 32 39 0.14648 33 38 0.13532 PT2078S Mon Apr 24 17:54:28 2023 -19.12969 -19.12925 -19.12556 -19.12319 -19.12276 -19.11352 -19.11235 -1.02799 -1.02023 -1.01517 -1.00584 -1.00568 -1.00198 -0.98937 -0.54279 -0.54239 -0.53398 -0.53054 -0.52785 -0.51983 -0.51750 -0.43669 -0.41828 -0.41266 -0.40339 -0.39455 -0.38956 -0.37172 -0.32965 -0.32901 -0.32534 -0.32440 -0.31967 -0.31658 -0.31173 0.00650 0.04397 0.05162 0.06509 0.07949 0.08830 0.11054 0.11374 0.11525 0.12434 0.14627 0.14970 0.15820 0.16011 0.16232 0.16913 0.17772 0.18365 0.19380 0.21254 0.21495 0.21738 0.22983 0.23148 0.23552 0.24298 0.25346 0.26886 0.27257 0.27361 0.27405 0.28102 0.28973 0.29630 0.29952 0.33424 0.36862 0.37097 0.41837 0.45454 0.45808 0.48927 0.49757 0.50774 0.52416 0.53341 0.54101 0.56473 0.58034 0.59378 0.60373 0.61053 0.62805 0.63677 0.64975 0.66422 0.94035 0.94103 0.94987 0.96731 0.97765 0.98072 0.99532 0.99832 1.00522 1.03250 1.03946 1.05413 1.05597 1.06809 1.07071 1.08103 1.09337 1.10437 1.11081 1.12340 1.12745 1.22574 1.23986 1.25080 1.26224 1.27524 1.27788 1.29101 1.32351 1.32889 1.34078 1.36647 1.37171 1.38506 1.40133 1.41129 1.43985 1.44578 1.47418 1.49983 1.53960 1.55187 1.56702 1.58462 1.59933 1.61580 1.64848 1.65685 1.66817 1.69046 1.70599 1.73443 1.76081 1.78926 1.80681 1.85266 2.01313 2.02685 2.03476 2.04921 2.05801 2.21790 2.25249 2.29494 2.30307 2.30713 2.34401 2.36960 2.38140 2.43869 2.54365 2.54559 2.57666 2.59613 2.61066 2.67329 2.69142 2.69793 2.73917 2.74505 2.75712 2.78632 2.80008 2.81674 3.06549 3.07323 3.08337 3.09014 3.09803 3.11806 3.12519 3.13613 3.14793 3.14845 3.15935 3.16656 3.18004 3.21034 3.29642 3.30306 3.31725 3.33090 3.33638 3.35323 3.37839 3.68037 3.68378 3.69053 3.71835 3.73016 3.73550 3.77338 3.89274 3.89956 3.90589 3.91604 3.93386 3.93679 3.94694 4.99773 5.00044 5.00834 5.01727 5.03337 5.03657 5.05534 5.34787 5.38104 5.39622 5.40681 5.44002 5.47792 5.48591 5.64596 5.65212 5.65622 5.67154 5.67700 5.72989 5.74568 49.87042 49.88952 49.90321 49.91657 49.91969 49.92620 49.96168 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 O H H H O H O H H H O H O H H O H H O H H -0.746633 0.321585 0.417787 0.370598 -0.722536 0.312814 -0.728970 0.376190 0.418371 0.363815 -0.788653 0.402925 -0.766389 0.430782 0.342197 -0.733468 0.417506 0.313322 -0.777253 0.346982 0.429029 -0.00000 1.1787 4.8547 -4.2262 6.5436 -28.8339 -59.6397 -51.6877 -1.0936 3.9742 1.9733 17.8865 -12.9193 -4.9673 -1.0936 3.9742 1.9733 26.3337 25.1475 -45.0718 25.2595 26.4191 12.0263 -15.0099 7.7272 -5.7517 1.5737 -501.3579 -903.0119 -385.7880 -82.1615 -14.9434 24.8584 39.0942 39.4675 -15.3867 -221.4834 -192.6303 -165.7859 11.0198 -3.2471 14.7705 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF60 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.361131 RMSD=1.558e-09 PG=C01 [X(H14O7)] 0 0.8364844703 -1.5603151324 -2.1501146712 0 1.045770148 -1.526923243 -3.0915267823 0 -0.0335167016 -1.1118454223 -2.0655789061 0 1.4330380526 1.0571599354 -0.6221779249 0 -2.3540101148 -0.8324207614 0.8236730071 0 -2.1283420556 -1.7421778685 1.0538375841 0 -0.1586498477 2.001292669 -0.4642477708 0 -0.3395734291 1.7352438211 0.4587971034 0 -1.7330735082 -0.2738920784 1.3426075341 0 -0.6773955901 1.3646544555 -0.9938750661 0 2.1680087913 0.4084877278 -0.65858781 0 1.8037635953 -0.316849159 -1.208902962 0 -1.5068873359 -0.1690292209 -1.6851302444 0 -1.8887889548 -0.4697124543 -0.8257354769 0 -2.2400194083 -0.1387184174 -2.3119204662 0 1.8958193274 -0.3890299901 1.9526018388 0 2.0549156485 -0.1727387251 1.0018243633 0 1.8040991136 -1.3493088271 1.9834374749 0 -0.5444361903 0.8310978519 2.07372679 0 -0.7121316654 1.2319847669 2.9352671024 0 0.3293374557 0.3761943247 2.1410622367 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.8365,-1.5603,-2.1501;1.0458,-1.5269,-3.0915;-.0335,-1.1118,-2.0656;1.433,1.0572,-.6222;-2.354,-.8324,.8237;-2.1283,-1.7422,1.0538;-.1587,2.0013,-.4642;-.3396,1.7352,.4588;-1.7331,-.2739,1.3426;-.6774,1.3647,-.9939;2.168,.4085,-.6586;1.8038,-.3168,-1.2089;-1.5069,-.169,-1.6851;-1.8888,-.4697,-.8257;-2.24,-.1387,-2.3119;1.8958,-.389,1.9526;2.0549,-.1727,1.0018;1.8041,-1.3493,1.9834;-.5444,.8311,2.0737;-.7121,1.232,2.9353;.3293,.3762,2.1411; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #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 7H2O-solo/ CONF60 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 441 A 399 A 399 560 441 35 35 386.4075578042 21 21 21 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) -0.0177808093 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964973 0.000000 0.982432 1.545872 0.000000 3.088955 3.595156 2.989778 0.000000 4.421821 5.231599 3.716254 4.472442 0.000000 4.369048 5.225454 3.810036 4.829984 0.965173 0.000000 4.064171 4.560869 3.503077 1.857363 3.808973 4.494201 0.000000 4.364658 5.016544 3.817337 2.184137 3.283899 3.955531 0.977511 0.000000 4.522900 5.380856 3.899538 3.956810 0.983265 1.547737 3.304543 2.599921 0.000000 3.490583 3.966190 2.774199 2.164865 3.307818 3.993843 0.977195 1.536788 3.042769 0.000000 2.806028 3.305212 3.022871 0.980960 4.917886 5.100627 2.826329 3.049065 4.437214 3.020430 0.000000 1.835134 2.362860 2.177501 1.539346 4.656636 4.755314 3.127197 3.403851 4.361338 3.004970 0.980630 0.000000 2.764648 3.215259 1.790102 3.358060 2.729798 3.219153 2.831712 3.096014 3.037985 1.875653 3.859038 3.347992 0.000000 3.220328 3.855275 2.321978 3.661599 1.751724 2.282400 3.038079 2.985285 2.182729 2.204687 4.154128 3.715525 0.987329 0.000000 3.392933 3.651207 2.424111 4.216243 3.213435 3.729863 3.510789 3.847116 3.691997 2.537551 4.739584 4.195302 0.965022 1.562583 0.000000 4.396178 5.240288 4.515593 2.989168 4.419516 4.339661 3.971857 3.426510 3.681605 4.287023 2.743799 3.163668 4.985971 4.695629 5.945920 0.000000 3.653035 4.428060 3.827850 2.129969 4.461563 4.468276 3.431567 3.109478 3.804632 3.716439 1.762834 2.229610 4.461634 4.356716 5.424807 0.987963 0.000000 4.250536 5.134381 4.452837 3.566232 4.347654 4.059876 4.590215 4.053927 3.752169 4.731575 3.194147 3.355147 5.080756 4.722559 6.022501 0.965142 1.552672 0.000000 5.046448 5.896513 4.601078 3.351031 2.757623 3.189150 2.821259 1.862108 1.779999 3.116495 3.873177 4.196127 4.006941 3.450547 4.800984 2.730976 2.985514 3.205923 0.000000 6.004686 6.857407 5.564397 4.157852 3.378811 3.793557 3.529147 2.554403 2.417964 3.931535 4.678584 5.089476 4.893112 4.292486 5.634381 3.224086 3.656228 3.728334 0.964927 0.000000 4.735131 5.613833 4.476802 3.052436 3.224379 3.421951 3.109134 2.263730 2.305142 3.437790 3.349596 3.725119 4.278871 3.799675 5.166796 1.753554 2.139348 2.275330 0.987396 1.564544 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.4035,-.9784,-.9843;3.2861,-1.2584,-.7127;2.27,-.1038,-.5572;.2106,-1.4531,1.1388;-.4141,2.4295,-.9915;-.417,2.2204,-1.9337;-.0687,.1476,2.0387;-.8755,.3975,1.5466;-1.1042,1.8506,-.5971;.6444,.6236,1.5698;.3594,-2.1898,.5084;1.1039,-1.8695,-.0436;1.7681,1.3958,.2817;1.0463,1.8412,-.2237;2.4179,2.0793,.486;-1.9291,-1.7218,-.9311;-1.0811,-1.9522,-.4796;-1.7035,-1.6297,-1.865;-2.1818,.7226,.2601;-3.103,.9558,.4279;-2.1933,-.1443,-.2125; 1.1523340 1.0939060 0.7975105 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= 399 RedAO= T EigKep= 2.39D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 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= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.366608754308 -535.380091677964 -0.013482923657 -535.380153132015 -0.000061454050 -535.380164828064 -0.000011696050 -535.380171286913 -0.000006458849 -535.380171331602 -0.000000044688 -535.380171347066 -0.000000015464 -535.380171347264 -0.000000000199 -535.380171347 8 5.334642984527e+02 -2.038805947141e+03 5.835630862479e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 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. PT611.200S Mon Apr 24 17:55:45 2023 -19.12938 -19.12893 -19.12540 -19.12294 -19.12259 -19.11351 -19.11210 -1.02704 -1.01930 -1.01409 -1.00477 -1.00461 -1.00089 -0.98821 -0.54173 -0.54132 -0.53290 -0.52941 -0.52671 -0.51879 -0.51632 -0.43673 -0.41829 -0.41280 -0.40373 -0.39480 -0.38970 -0.37197 -0.32989 -0.32926 -0.32556 -0.32461 -0.31992 -0.31680 -0.31194 0.00539 0.04213 0.05041 0.06320 0.07737 0.08665 0.10950 0.11317 0.11421 0.12278 0.14477 0.14873 0.15647 0.15882 0.16064 0.16717 0.17620 0.18208 0.19186 0.20956 0.21157 0.21517 0.22679 0.22822 0.23194 0.23770 0.25043 0.26593 0.26945 0.27049 0.27155 0.27775 0.28247 0.29243 0.29661 0.31940 0.35198 0.35688 0.39610 0.43373 0.44002 0.46752 0.47218 0.48456 0.49155 0.49550 0.50680 0.52693 0.53348 0.54873 0.55139 0.56143 0.56462 0.56888 0.58583 0.59473 0.61122 0.63817 0.64813 0.66548 0.68179 0.68779 0.68894 0.71523 0.72603 0.73973 0.74503 0.75682 0.77847 0.79091 0.80702 0.81637 0.83449 0.83842 0.85164 0.86843 0.87201 0.88151 0.88675 0.90105 0.90605 0.91467 0.91531 0.93464 0.93855 0.94044 0.95289 0.97723 0.99237 0.99591 1.00589 1.01208 1.01760 1.03348 1.03573 1.04683 1.05147 1.05648 1.06683 1.08329 1.09059 1.09794 1.10890 1.11443 1.11942 1.15501 1.15916 1.17146 1.18939 1.20077 1.20741 1.21635 1.23091 1.24422 1.25606 1.26003 1.28260 1.29043 1.31678 1.35040 1.35504 1.37129 1.38370 1.39431 1.40581 1.42021 1.42853 1.47190 1.48147 1.48980 1.51362 1.53562 1.53966 1.55776 1.56404 1.57999 1.58128 1.58898 1.61900 1.65223 1.65860 1.68647 1.72069 1.73530 1.78221 1.81228 1.84102 1.85695 1.93756 1.97421 2.01542 2.06795 2.12290 2.15019 2.18061 2.20051 2.22160 2.22862 2.28877 2.31116 2.32580 2.70094 2.71042 2.72639 2.73534 2.73820 2.74898 2.75324 2.77383 2.82600 2.83756 2.86631 2.88049 2.94610 2.97170 3.07975 3.08855 3.12527 3.14082 3.16306 3.19060 3.20195 3.21385 3.22177 3.24430 3.26810 3.28873 3.29402 3.31129 3.31942 3.34735 3.36042 3.38305 3.39776 3.41527 3.43686 3.44300 3.44329 3.45772 3.47263 3.48571 3.49799 3.50635 3.50961 3.52149 3.56010 3.56491 3.58269 3.58870 3.63323 3.77856 3.80625 3.82290 3.84816 3.85281 3.96064 3.97129 4.00150 4.02445 4.02757 4.04156 4.06497 4.09651 4.11938 4.14664 4.17471 4.19329 4.19914 4.21832 4.23230 4.24493 4.30946 4.32969 4.34478 4.35807 4.36038 4.36746 4.38738 4.63227 4.63967 4.64557 4.65204 4.65648 4.76842 4.76967 4.82909 4.83236 4.85129 4.86386 4.88200 4.88900 4.90110 5.01868 5.02441 5.03624 5.05282 5.05987 5.13108 5.14005 5.16765 5.17723 5.19897 5.21322 5.21471 5.24221 5.25219 5.26307 5.27744 5.29007 5.30191 5.32053 5.32576 5.34313 5.36260 5.37403 5.38114 5.39371 5.40010 5.40815 5.41186 5.41458 5.44845 5.45269 5.46634 5.46955 5.53556 5.55262 5.57471 5.57920 5.58703 5.59386 5.60105 5.60245 5.61851 5.62404 5.65028 5.68071 5.69849 5.72811 5.74781 5.76237 5.77456 5.78516 5.82817 5.85091 5.89544 5.90592 5.94109 6.93146 6.94388 6.95412 6.97648 6.99025 6.99492 7.00688 7.01559 7.01979 7.02562 7.06851 7.09052 7.10361 7.15753 14.36182 14.36762 14.37286 14.37893 14.38197 14.38256 14.38721 14.39207 14.39726 14.39919 14.40276 14.42127 14.43433 14.44242 14.45292 14.45676 14.46958 14.47532 14.47837 14.49543 14.51339 14.66438 14.66830 14.67301 14.68020 14.68134 14.69246 14.71208 15.05671 15.05889 15.06017 15.06586 15.07195 15.08379 15.09406 50.00229 50.01007 50.01891 50.03380 50.05111 50.06748 50.07479 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 O H H H O H O H H H O H O H H O H H O H H -0.793201 0.295839 0.483311 0.413262 -0.783745 0.288628 -0.798447 0.397650 0.483250 0.394743 -0.850059 0.431357 -0.770945 0.493533 0.302538 -0.796634 0.499497 0.286462 -0.766733 0.307140 0.482555 -0.00000 1.0793 4.6800 -4.0501 6.2826 -28.8710 -58.5247 -51.0221 -0.9732 3.7720 1.9286 17.2683 -12.3855 -4.8828 -0.9732 3.7720 1.9286 24.5085 24.4531 -43.2985 24.5624 25.3213 11.9471 -14.4631 7.1659 -5.6153 1.6831 -502.2761 -887.8834 -378.5356 -79.3172 -14.3165 24.6774 36.4247 38.1055 -15.3699 -219.2474 -191.7877 -165.2327 12.6937 -3.6279 14.3497 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF60 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3801713 RMSD=8.401e-09 Dipole=-1.838556,-1.6459555,0.1419229 Quadrupole=-9.1343175,-3.9240651,13.0583826,-1.4309792,1.3676488,1.8022008 PG=C01[X(H14O7)] 0 0.8364844703 -1.5603151324 -2.1501146712 0 1.045770148 -1.526923243 -3.0915267823 0 -0.0335167016 -1.1118454223 -2.0655789061 0 1.4330380526 1.0571599354 -0.6221779249 0 -2.3540101148 -0.8324207614 0.8236730071 0 -2.1283420556 -1.7421778685 1.0538375841 0 -0.1586498477 2.001292669 -0.4642477708 0 -0.3395734291 1.7352438211 0.4587971034 0 -1.7330735082 -0.2738920784 1.3426075341 0 -0.6773955901 1.3646544555 -0.9938750661 0 2.1680087913 0.4084877278 -0.65858781 0 1.8037635953 -0.316849159 -1.208902962 0 -1.5068873359 -0.1690292209 -1.6851302444 0 -1.8887889548 -0.4697124543 -0.8257354769 0 -2.2400194083 -0.1387184174 -2.3119204662 0 1.8958193274 -0.3890299901 1.9526018388 0 2.0549156485 -0.1727387251 1.0018243633 0 1.8040991136 -1.3493088271 1.9834374749 0 -0.5444361903 0.8310978519 2.07372679 0 -0.7121316654 1.2319847669 2.9352671024 0 0.3293374557 0.3761943247 2.1410622367