Gaussian 16 GINC-CIBELES2-099 LAMSABHI Optimization 6Agua-solo CONF83 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.6079,-1.0964,-1.355;.3265,-1.2323,-1.5434;-.6427,-.9832,-.3744;-.1721,2.3649,-1.0971;-.9428,.4957,-1.8949;.8077,-3.2599,.3346;-.6008,-.8076,1.3298;-.1236,-1.6428,1.4818;1.2704,1.1744,1.4112;.9553,1.8069,.7235;.0829,-.1043,1.3991;1.1305,1.6335,2.245;-1.1218,1.4276,-2.1625;-2.0338,1.5844,-1.899;.3796,2.8936,-.4729;1.1527,3.1471,-.986;.6964,-3.325,1.2894;-.0488,-3.9254,1.3918; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212913/Gau-1731.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212913/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF #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 6Agua-solo CONF83 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 3 4 4 5 6 7 7 8 9 9 9 10 13 15 17 2 3 5 7 13 15 13 17 8 11 17 10 11 12 15 14 16 18 0.9628 0.9877 1.7142 1.7137 1.7075 0.9866 0.986 0.9635 0.9738 0.9833 1.8813 0.986 1.7451 0.962 1.7158 0.9621 0.9619 0.9624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 3 8 7 10 10 11 4 4 5 4 4 10 6 6 8 1 1 1 7 7 7 8 9 9 9 13 13 13 15 15 15 17 17 17 3 5 5 8 11 11 17 11 12 12 5 14 14 10 16 16 8 18 18 104.1619 105.0144 101.5021 94.5474 99.2257 105.1729 164.6877 104.3427 104.5898 104.8727 104.3938 105.4832 104.5858 106.822 104.6611 105.6137 95.2389 103.7104 102.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 1 13 1 9 7 1 13 1 9 7 3 4 5 10 11 3 4 5 10 11 7 15 13 15 9 7 15 13 15 9 4 6 9 1 2 4 6 9 1 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.2292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.1004 177.3103 179.2901 176.9427 183.4999 180.1813 180.75 179.2574 177.5559 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 2 2 5 5 2 2 3 3 3 3 8 8 18 11 11 12 12 5 5 14 14 3 11 7 7 1 1 1 1 1 1 1 1 7 7 7 7 8 9 9 9 9 13 13 13 13 7 7 8 8 7 7 7 7 13 13 13 13 9 9 9 9 17 15 15 15 15 15 15 15 15 8 8 17 17 8 11 8 11 4 14 4 14 10 12 10 12 6 4 16 4 16 10 16 10 16 17 17 6 18 -53.5893 52.3697 -162.1061 -56.1471 -65.0683 -175.0317 42.8336 -67.1298 46.7142 156.2653 143.5553 -106.8936 105.2511 -24.8713 -135.9329 -134.5555 114.3829 -10.1503 101.4087 99.6722 -148.7687 -10.1417 -110.99 21.8848 -83.3663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 210 A 204 A 312 210 279.2052738248 18 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= 204 RedAO= T EigKep= 2.92D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 38 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00079 0.00159 0.00224 0.00336 0.00605 0.00662 0.00722 0.01097 0.01226 0.01274 0.01439 0.01681 0.01970 0.02095 0.02204 0.02441 0.03909 0.04055 0.04248 0.04574 0.05600 0.06413 0.06613 0.06720 0.07105 0.07600 0.07973 0.08157 0.09433 0.09958 0.11250 0.12382 0.14922 0.15678 0.19162 0.47557 0.48735 0.49115 0.50263 0.50466 0.53622 0.54636 0.54936 0.55198 0.55273 0.55629 0.58001 -4.04576070e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 1.82370 1.86996 3.31325 3.26692 3.31418 1.86358 1.86419 1.82555 1.84920 1.85657 3.46183 1.86231 3.38157 1.82345 3.32565 1.82362 1.82367 1.82544 1.83489 1.89805 1.87826 1.88518 1.88644 1.84427 3.11981 1.88661 1.83695 1.90896 1.89230 1.93020 1.83862 1.90803 1.83670 1.92845 1.90919 1.82501 1.92160 3.12598 3.12792 3.11600 3.10897 3.11812 3.09503 3.16332 3.10203 3.15976 3.10893 -0.41202 1.58359 -2.44110 -0.44549 -1.62047 2.59017 0.34978 -1.72277 0.33458 2.32042 2.34977 -1.94757 1.99619 -0.07580 -2.08166 -2.11643 2.16090 -0.16822 1.90419 1.83410 -2.37668 -0.02550 -2.04105 0.49918 -1.49701 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 -0.00002 0.00015 0.00021 -0.00031 0.00003 -0.00001 -0.00001 0.00002 -0.00003 -0.00028 0.00000 0.00036 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00017 -0.00029 -0.00002 0.00015 -0.00005 0.00012 -0.00019 -0.00001 0.00016 -0.00014 0.00042 0.00004 -0.00005 0.00006 0.00015 0.00018 0.00005 0.00004 0.00004 0.00017 0.00012 0.00012 -0.00020 -0.00009 0.00001 -0.00002 0.00001 -0.00002 -0.00043 -0.00039 -0.00052 -0.00049 0.00075 0.00029 0.00072 0.00026 0.00010 0.00007 0.00009 0.00006 0.00018 0.00033 0.00019 0.00023 0.00009 -0.00073 -0.00051 -0.00054 -0.00031 -0.00039 -0.00053 0.00074 0.00056 0.00000 -0.00000 -0.00011 0.00013 -0.00014 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00022 -0.00000 0.00003 -0.00000 -0.00005 -0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00022 -0.00007 -0.00005 0.00004 -0.00010 -0.00001 -0.00001 -0.00005 -0.00004 0.00008 0.00000 0.00012 -0.00002 -0.00004 -0.00008 0.00003 -0.00011 0.00016 0.00003 0.00010 -0.00022 0.00010 0.00001 -0.00009 -0.00002 -0.00001 -0.00008 -0.00028 -0.00029 -0.00018 -0.00019 -0.00009 -0.00019 -0.00021 -0.00032 0.00037 0.00031 0.00031 0.00026 -0.00007 -0.00037 -0.00038 -0.00028 -0.00028 0.00039 0.00040 0.00043 0.00044 -0.00039 -0.00031 0.00077 0.00084 0.00000 -0.00002 0.00004 0.00033 -0.00045 0.00004 0.00001 0.00001 0.00000 -0.00003 -0.00005 0.00000 0.00038 0.00000 -0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00016 -0.00051 -0.00009 0.00010 -0.00001 0.00002 -0.00020 -0.00002 0.00011 -0.00018 0.00050 0.00004 0.00008 0.00004 0.00011 0.00010 0.00007 -0.00006 0.00019 0.00020 0.00022 -0.00010 -0.00010 -0.00008 -0.00008 -0.00003 -0.00001 -0.00010 -0.00070 -0.00068 -0.00069 -0.00067 0.00066 0.00009 0.00051 -0.00006 0.00047 0.00038 0.00040 0.00031 0.00011 -0.00005 -0.00019 -0.00005 -0.00019 -0.00034 -0.00011 -0.00010 0.00013 -0.00077 -0.00084 0.00151 0.00140 1.82370 1.86995 3.31329 3.26725 3.31374 1.86361 1.86420 1.82555 1.84920 1.85654 3.46177 1.86231 3.38196 1.82346 3.32560 1.82362 1.82366 1.82545 1.83488 1.89821 1.87775 1.88510 1.88654 1.84426 3.11983 1.88641 1.83693 1.90907 1.89212 1.93071 1.83866 1.90811 1.83674 1.92856 1.90928 1.82509 1.92154 3.12617 3.12812 3.11622 3.10887 3.11802 3.09495 3.16324 3.10200 3.15976 3.10883 -0.41272 1.58290 -2.44179 -0.44617 -1.61981 2.59026 0.35029 -1.72283 0.33505 2.32080 2.35018 -1.94726 1.99630 -0.07585 -2.08185 -2.11648 2.16071 -0.16856 1.90408 1.83399 -2.37655 -0.02627 -2.04188 0.50069 -1.49561 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.001557 0.000499 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.010828e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 4 4 5 6 7 7 8 9 9 9 10 13 15 17 2 3 5 7 13 15 13 17 8 11 17 10 11 12 15 14 16 18 0.9651 0.9895 1.7533 1.7288 1.7538 0.9862 0.9865 0.966 0.9786 0.9825 1.8319 0.9855 1.7895 0.9649 1.7599 0.965 0.965 0.966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 3 8 7 10 10 11 4 4 5 4 4 10 6 6 8 1 1 1 7 7 7 8 9 9 9 13 13 13 15 15 15 17 17 17 3 5 5 8 11 11 17 11 12 12 5 14 14 10 16 16 8 18 18 105.1313 108.7503 107.6164 108.013 108.0849 105.669 178.752 108.0948 105.2492 109.3754 108.4208 110.5924 105.3454 109.3221 105.2351 110.4922 109.3883 104.5656 110.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 13 1 9 7 1 13 1 9 3 4 5 10 11 3 4 5 10 7 15 13 15 9 7 15 13 15 4 6 9 1 2 4 6 9 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 179.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.2168 178.5336 178.131 178.655 177.3323 181.2449 177.7332 181.041 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 5 5 2 2 3 3 3 3 8 8 18 11 11 12 12 5 5 14 14 3 11 7 1 1 1 1 1 1 1 1 7 7 7 7 8 9 9 9 9 13 13 13 13 7 7 8 7 7 7 7 13 13 13 13 9 9 9 9 17 15 15 15 15 15 15 15 15 8 8 17 8 11 8 11 4 14 4 14 10 12 10 12 6 4 16 4 16 10 16 10 16 17 17 6 -23.6068 90.7329 -139.8646 -25.5249 -92.8458 148.4059 20.0407 -98.7076 19.1702 132.9504 134.6322 -111.5876 114.3734 -4.3433 -119.2702 -121.2624 123.8107 -9.6384 109.102 105.086 -136.1736 -1.4608 -116.9433 28.6011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0128750095 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.6079,-1.0964,-1.355;.3265,-1.2323,-1.5434;-.6427,-.9832,-.3744;-.172,2.3649,-1.0971;-.9428,.4957,-1.8949;.8077,-3.2599,.3346;-.6008,-.8076,1.3298;-.1236,-1.6428,1.4818;1.2704,1.1745,1.4112;.9553,1.8069,.7235;.0829,-.1043,1.3991;1.1305,1.6335,2.245;-1.1218,1.4276,-2.1625;-2.0338,1.5844,-1.899;.3796,2.8936,-.4729;1.1527,3.1471,-.986;.6964,-3.325,1.2894;-.0488,-3.9254,1.3918; 0.000000 0.962793 0.000000 0.987745 1.538817 0.000000 3.498197 3.658946 3.457454 0.000000 1.714171 2.172663 2.142258 2.173671 0.000000 3.088613 2.805336 2.791007 5.886331 4.705283 0.000000 2.700327 3.048918 1.713744 4.017350 3.494951 2.998048 0.000000 2.929247 3.085961 2.037118 4.766025 4.080003 2.190580 0.973809 0.000000 4.041870 3.926000 3.391720 3.128828 4.036058 4.586605 2.727058 3.144073 0.000000 3.897855 3.843381 3.397635 2.212934 3.489813 5.083906 3.102441 3.693189 0.985997 0.000000 3.007761 3.160765 2.108138 3.520376 3.501817 3.408352 0.983346 1.554523 1.745146 2.206861 0.000000 4.840885 4.817821 4.105161 3.660749 4.767829 5.263023 3.129554 3.590173 0.962013 1.541275 2.198370 0.000000 2.699424 3.091275 3.039574 1.707520 0.985994 5.650815 4.178987 4.868729 4.307902 3.575950 4.059900 4.953867 0.000000 3.084782 3.692020 3.294297 2.172179 1.541295 6.044070 4.266224 5.049100 4.695034 3.982721 4.267254 5.214182 0.962094 0.000000 4.203984 4.262874 4.010561 0.986621 3.085636 6.221057 4.232067 4.965193 2.701665 1.715769 3.546805 3.088470 2.694061 3.093896 0.000000 4.608998 4.491352 4.544967 1.542419 3.499620 6.550768 4.906904 5.537315 3.106721 2.181170 4.171876 3.568006 3.084484 3.664594 0.961893 0.000000 3.696046 3.541375 3.169433 6.230988 5.236855 0.963487 2.832247 1.881308 4.537569 5.169531 3.280500 5.068373 6.148901 6.459283 6.471285 6.875575 0.000000 3.982535 4.001128 3.482590 6.765946 5.580999 1.514610 3.166866 2.285603 5.267736 5.857834 3.823403 5.746294 6.514517 6.717701 7.082336 7.557582 0.962390 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.4486,-1.797,-.2632;.5736,-1.5375,-1.1819;.7296,-1.0029,.2525;-2.5822,-.0615,-.0637;-1.2486,-1.7775,-.0232;3.2097,-.6031,-.9636;1.2454,.4194,1.0574;2.1081,.4545,.607;-.386,2.1578,-.2668;-1.2618,1.7055,-.2407;.684,1.0776,.5899;-.488,2.9171,.315;-2.2215,-1.7197,.1258;-2.3342,-1.9015,1.0638;-2.7751,.8998,-.1732;-3.1477,.9742,-1.0569;3.6375,.0653,-.4172;4.1675,-.4494,.1996; 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0.000000 0.965061 0.000000 0.989542 1.552124 0.000000 3.666058 4.058688 3.655961 0.000000 1.753297 2.256809 2.259069 2.267672 0.000000 4.369190 3.987208 3.754591 6.446742 5.699030 0.000000 2.717570 3.137195 1.728778 4.211921 3.634162 3.255686 0.000000 3.173519 3.337747 2.234391 4.928506 4.311650 2.337547 0.978554 0.000000 4.409353 4.741073 3.669509 3.200379 4.241905 4.814673 2.771488 3.194977 0.000000 4.226227 4.585821 3.664306 2.284316 3.684049 5.382789 3.206864 3.770310 0.985490 0.000000 3.162712 3.557003 2.237939 3.669846 3.647113 3.634143 0.982454 1.562717 1.789452 2.295380 0.000000 5.081958 5.522383 4.307739 3.707951 4.868802 5.484191 3.224581 3.705940 0.964931 1.550001 2.297588 0.000000 2.739088 3.173460 3.177003 1.753791 0.986487 6.514017 4.371167 5.094181 4.434891 3.697240 4.211026 5.002981 0.000000 3.159552 3.763289 3.606080 2.279817 1.551862 7.176602 4.755443 5.570046 4.927566 4.196269 4.654011 5.354638 0.965019 0.000000 4.402857 4.764675 4.216905 0.986164 3.186378 6.602964 4.415106 5.085977 2.744907 1.759856 3.689920 3.157637 2.739748 3.206701 0.000000 4.866604 5.060400 4.747480 1.550484 3.644207 6.803810 5.015793 5.569190 3.210731 2.284187 4.272653 3.722981 3.146582 3.750687 0.965044 0.000000 4.476778 4.297849 3.709434 6.449685 5.797022 0.966037 2.810322 1.831919 4.492062 5.173974 3.223129 5.028670 6.610426 7.191078 6.550551 6.860391 0.000000 4.809174 4.658104 4.091644 7.157548 6.289402 1.528304 3.270163 2.346339 5.290052 5.970705 3.866428 5.758518 7.162848 7.674152 7.324050 7.689922 0.965982 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0135,-2.1816,.0849;.3236,-2.3999,-.8025;.5356,-1.3845,.3521;-2.6314,.3316,-.2734;-1.6714,-1.7056,-.008;3.679,-.3342,-1.4121;1.4036,.01,.8909;2.2442,.0547,.3918;-.0871,2.2261,.1508;-1.0075,1.9181,-.0199;.8947,.8074,.6255;-.1567,2.8319,.8986;-2.6092,-1.4132,-.0982;-3.0393,-1.6773,.7243;-2.6266,1.3145,-.3536;-2.8726,1.4955,-1.269;3.8079,.1046,-.5612;4.4847,-.4219,-.1164; 1.8685996 0.8740182 0.6355022 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 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= 204 RedAO= T EigKep= 5.60D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 6.12365689e-01 -2.73716837e-01 -6.03327622e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.001648837 -0.000466673 -0.001835480 0.002609528 -0.001302422 -0.001347581 -0.000593749 -0.000155275 0.001636501 -0.001089580 -0.000639871 -0.001250041 0.000141965 -0.001986969 0.000324435 0.001562562 0.000440417 -0.003132912 -0.002185540 0.000556495 0.000605269 0.000931999 -0.002613092 0.000691396 0.001130795 -0.002085742 -0.000043216 -0.000521628 0.001346381 -0.001222142 0.000767857 0.001157217 0.000455023 0.000375403 0.001361484 0.003237377 0.001063131 0.001608627 -0.001896803 -0.003513218 0.000988144 0.000086609 -0.000403925 0.000980935 0.002050140 0.002809056 0.001770665 -0.001562122 0.001267877 0.001935214 0.001683147 -0.002703694 -0.002895533 0.001520401 0.003513218 0.001624134 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.873688280948 -458.873688968510 -0.000000687563 -458.873688968232 0.000000000278 -458.873688977473 -0.000000009241 -458.873688977654 -0.000000000181 -458.873688977656 -0.000000000002 -458.873688978 6 4.572861805202e+02 -1.626190882982e+03 4.398669851041e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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) PT9832.100S Fri Sep 30 02:58:14 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.739721 0.307714 0.428992 0.446345 0.448303 0.315150 -0.825500 0.390550 -0.763004 0.442928 0.425980 0.320264 -0.765618 0.314502 -0.764331 0.317456 -0.610155 0.310145 -0.00000 -19.13767 -19.12230 -19.12228 -19.12121 -19.12078 -19.11099 -1.02606 -1.02069 -1.01255 -1.00904 -0.99765 -0.99106 -0.53882 -0.53151 -0.53018 -0.52973 -0.52857 -0.52478 -0.42981 -0.42749 -0.40839 -0.39253 -0.38568 -0.37059 -0.33260 -0.32390 -0.32346 -0.32212 -0.32026 -0.31375 0.00988 0.03406 0.05103 0.06901 0.08515 0.10244 0.11170 0.11807 0.12854 0.12993 0.13420 0.14765 0.15690 0.16315 0.17221 0.18336 0.18867 0.19099 0.20307 0.20399 0.21120 0.22413 0.23679 0.24660 0.25499 0.26424 0.26948 0.28622 0.29081 0.29532 0.32202 0.32855 0.34072 0.35154 0.37632 0.41403 0.48483 0.48926 0.50584 0.51634 0.52141 0.54088 0.58071 0.59152 0.59924 0.62503 0.64304 0.65066 0.90269 0.93113 0.95352 0.96215 0.96360 0.97409 0.99002 1.00638 1.02085 1.02520 1.02825 1.03077 1.07725 1.08287 1.08964 1.09704 1.10832 1.12140 1.22297 1.24100 1.24684 1.25675 1.28103 1.29391 1.29808 1.30321 1.30442 1.33126 1.33834 1.35791 1.38056 1.38848 1.38898 1.40537 1.42658 1.45199 1.54537 1.59223 1.60030 1.61286 1.62113 1.63634 1.69211 1.71579 1.75641 1.76011 1.78236 1.81610 1.97059 2.02177 2.02773 2.03418 2.05008 2.08726 2.22131 2.27098 2.30161 2.31437 2.34829 2.38210 2.52557 2.56336 2.56454 2.57326 2.59066 2.59268 2.69322 2.69800 2.73138 2.77175 2.77204 2.78977 3.07455 3.08061 3.08636 3.10017 3.10600 3.11028 3.11642 3.11964 3.13623 3.15973 3.16480 3.18371 3.28860 3.29344 3.30154 3.31974 3.32771 3.34989 3.64359 3.67026 3.69184 3.71017 3.72940 3.73681 3.86586 3.88857 3.89785 3.90205 3.91852 3.94012 4.97061 4.98867 4.99020 4.99215 4.99959 5.01780 5.35052 5.38108 5.38991 5.39943 5.40854 5.44383 5.59233 5.65478 5.65660 5.66207 5.66782 5.73984 49.84850 49.86139 49.87572 49.90900 49.91406 49.93668 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.759730 0.313635 0.446921 0.435498 0.438874 0.320896 -0.844483 0.423923 -0.748586 0.430483 0.417104 0.317316 -0.759200 0.318847 -0.753227 0.317853 -0.637770 0.321646 -0.00000 1.05419040e+00 -5.21830290e-01 -1.05597437e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6795 -1.3264 -2.6840 4.0178 -25.8446 -42.4383 -35.6559 -9.4877 -6.7517 5.2139 8.8017 -7.7920 -1.0096 -9.4877 -6.7517 5.2139 84.6541 16.8936 -14.5329 0.4845 -42.6114 -11.0592 -4.4739 2.3647 3.8517 25.5657 -911.3506 -591.8949 -89.6148 -135.9112 -40.0882 -16.1657 61.2360 -22.1614 4.3893 -317.8766 -173.0488 -88.7525 -32.5967 -10.7149 -19.1962 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -458.873689 7.413E-9 6.788E-5 -5.5646524,11.3965836,-5.8319311,-4.0923957,-3.4537658,1.5325276 C01 [X(H12O6)] 0.7300178 -1.3310798 -0.4404618 -0.000016586 0.000000277 -0.000011294 -0.000008762 -0.000001384 0.000001920 0.000004862 0.000019494 0.000001980 -0.000000154 -0.000008353 -0.000013727 -0.000000905 -0.000016457 0.000025812 -0.000004290 -0.000005433 -0.000012976 -0.000207605 -0.000140635 0.000068907 0.000318778 0.000211616 -0.000095057 0.000000231 -0.000013435 -0.000005588 0.000014648 0.000009249 0.000004844 -0.000000055 -0.000001132 -0.000004156 0.000014879 0.000000649 -0.000003394 0.000001525 0.000036573 0.000003717 -0.000003849 0.000001307 -0.000001507 0.000011238 -0.000010475 0.000008206 0.000005967 -0.000001524 -0.000002262 -0.000116353 -0.000075899 0.000037672 -0.000013571 -0.000004437 -0.000003099 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.2662,-.948,-1.4536;-.6116,-1.4628,-1.9413;-.9767,-.991,-.5083;.0424,2.4624,-1.1423;-1.1618,.7258,-1.965;1.4896,-3.53,.7437;-.535,-1.0151,1.1629;.0174,-1.8078,1.3185;1.0851,1.1901,1.6029;.9292,1.8222,.8631;.051,-.2455,1.3346;.7916,1.652,2.3976;-1.0568,1.6639,-2.2514;-1.9394,2.0496,-2.1911;.6486,2.9001,-.4994;1.4685,3.0503,-.9858;1.0469,-3.3017,1.5714;.485,-4.0634,1.7645; Gaussian 16 GINC-CIBELES2-099 LAMSABHI Optimization 6Agua-solo CONF83 water EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.2662,-.948,-1.4536;-.6116,-1.4628,-1.9413;-.9767,-.991,-.5083;.0424,2.4624,-1.1423;-1.1618,.7258,-1.965;1.4896,-3.53,.7437;-.535,-1.0151,1.1629;.0174,-1.8078,1.3185;1.0851,1.1901,1.6029;.9292,1.8222,.8631;.051,-.2455,1.3346;.7916,1.652,2.3976;-1.0568,1.6639,-2.2514;-1.9394,2.0496,-2.1911;.6486,2.9001,-.4994;1.4685,3.0503,-.9858;1.0469,-3.3017,1.5714;.485,-4.0634,1.7645; Optimization 6Agua-solo CONF83 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF83/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 4 4 5 6 7 7 8 9 9 9 10 13 15 17 2 3 5 7 13 15 13 17 8 11 17 10 11 12 15 14 16 18 0.9651 0.9895 1.7533 1.7288 1.7538 0.9862 0.9865 0.966 0.9786 0.9825 1.8319 0.9855 1.7895 0.9649 1.7599 0.965 0.965 0.966 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 3 8 7 10 10 11 4 4 5 4 4 10 6 6 8 1 1 1 7 7 7 8 9 9 9 13 13 13 15 15 15 17 17 17 3 5 5 8 11 11 17 11 12 12 5 14 14 10 16 16 8 18 18 105.1313 108.7503 107.6164 108.013 108.0849 105.669 178.752 108.0948 105.2492 109.3754 108.4208 110.5924 105.3454 109.3221 105.2351 110.4922 109.3883 104.5656 110.0996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 1 13 1 9 7 1 13 1 9 7 3 4 5 10 11 3 4 5 10 11 7 15 13 15 9 7 15 13 15 9 4 6 9 1 2 4 6 9 1 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.1056 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.2168 178.5336 178.131 178.655 177.3323 181.2449 177.7332 181.041 178.1285 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 2 2 5 5 2 2 3 3 3 3 8 8 18 11 11 12 12 5 5 14 14 3 11 7 7 1 1 1 1 1 1 1 1 7 7 7 7 8 9 9 9 9 13 13 13 13 7 7 8 8 7 7 7 7 13 13 13 13 9 9 9 9 17 15 15 15 15 15 15 15 15 8 8 17 17 8 11 8 11 4 14 4 14 10 12 10 12 6 4 16 4 16 10 16 10 16 17 17 6 18 -23.6068 90.7329 -139.8646 -25.5249 -92.8458 148.4059 20.0407 -98.7076 19.1702 132.9504 134.6322 -111.5876 114.3734 -4.3433 -119.2702 -121.2624 123.8107 -9.6384 109.102 105.086 -136.1736 -1.4608 -116.9433 28.6011 -85.7724 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00000 0.00026 0.00052 0.00154 0.00198 0.00236 0.00311 0.00362 0.00425 0.00518 0.00641 0.00739 0.00808 0.00929 0.00993 0.01221 0.01305 0.01354 0.01443 0.01474 0.01639 0.01689 0.01809 0.01826 0.01898 0.01911 0.01947 0.02026 0.02059 0.02230 0.06073 0.06640 0.06689 0.06807 0.06882 0.07304 0.43219 0.43965 0.44911 0.45612 0.46374 0.47808 0.52334 0.52646 0.52656 0.52688 0.52723 0.52740 Angle between NR and scaled steps= 1.26 degrees. Angle between quadratic step and forces= 82.39 degrees. 1 2 3 4 0.00536151 0.00046072 0.00000767 0.00000000 0.00710357 0.00000192 0.00000100 0.00000100 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 1.82370 1.86996 3.31325 3.26692 3.31418 1.86358 1.86419 1.82555 1.84920 1.85657 3.46183 1.86231 3.38157 1.82345 3.32565 1.82362 1.82367 1.82544 1.83489 1.89805 1.87826 1.88518 1.88644 1.84427 3.11981 1.88661 1.83695 1.90896 1.89230 1.93020 1.83862 1.90803 1.83670 1.92845 1.90919 1.82501 1.92160 3.12598 3.12792 3.11600 3.10897 3.11812 3.09503 3.16332 3.10203 3.15976 3.10893 -0.41202 1.58359 -2.44110 -0.44549 -1.62047 2.59017 0.34978 -1.72277 0.33458 2.32042 2.34977 -1.94757 1.99619 -0.07580 -2.08166 -2.11643 2.16090 -0.16822 1.90419 1.83410 -2.37668 -0.02550 -2.04105 0.49918 -1.49701 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 0.00001 0.00000 -0.00060 0.00020 -0.00075 0.00005 0.00009 0.00003 -0.00006 -0.00001 0.00144 0.00002 -0.00004 -0.00000 -0.00040 -0.00001 -0.00001 0.00002 -0.00000 0.00046 -0.00059 -0.00072 0.00022 0.00032 -0.00542 -0.00018 -0.00003 0.00044 0.00002 0.00231 0.00006 0.00107 0.00005 0.00053 -0.00110 -0.00001 -0.00352 0.00062 -0.00039 0.00009 -0.00069 -0.00014 -0.00013 -0.00031 0.00008 -0.00023 -0.00074 -0.00065 -0.00045 -0.00107 -0.00087 -0.00163 -0.00440 -0.00168 -0.00445 0.00198 0.00195 0.00151 0.00148 -0.00257 -0.00240 -0.00331 -0.00267 -0.00357 0.00260 0.00365 0.00395 0.00499 -0.14759 -0.14767 0.15091 0.15348 0.00001 0.00000 -0.00060 0.00020 -0.00075 0.00005 0.00009 0.00003 -0.00006 -0.00001 0.00144 0.00002 -0.00004 -0.00000 -0.00040 -0.00001 -0.00001 0.00002 -0.00000 0.00046 -0.00059 -0.00072 0.00022 0.00032 -0.00542 -0.00018 -0.00003 0.00044 0.00002 0.00231 0.00006 0.00107 0.00005 0.00053 -0.00110 -0.00002 -0.00352 0.00062 -0.00039 0.00008 -0.00069 -0.00014 -0.00013 -0.00031 0.00008 -0.00023 -0.00074 -0.00065 -0.00045 -0.00107 -0.00087 -0.00163 -0.00440 -0.00168 -0.00445 0.00198 0.00195 0.00151 0.00148 -0.00257 -0.00240 -0.00331 -0.00267 -0.00357 0.00260 0.00365 0.00395 0.00499 -0.14759 -0.14767 0.15091 0.15348 1.82371 1.86997 3.31265 3.26712 3.31344 1.86363 1.86428 1.82558 1.84914 1.85656 3.46327 1.86232 3.38153 1.82345 3.32524 1.82361 1.82366 1.82546 1.83488 1.89851 1.87767 1.88446 1.88666 1.84459 3.11439 1.88643 1.83692 1.90940 1.89232 1.93251 1.83868 1.90910 1.83675 1.92898 1.90809 1.82500 1.91808 3.12660 3.12753 3.11608 3.10828 3.11798 3.09490 3.16301 3.10211 3.15953 3.10819 -0.41266 1.58314 -2.44217 -0.44636 -1.62210 2.58577 0.34809 -1.72722 0.33656 2.32237 2.35129 -1.94609 1.99363 -0.07821 -2.08497 -2.11910 2.15733 -0.16562 1.90784 1.83804 -2.37168 -0.17309 -2.18872 0.65010 -1.34353 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.019442 0.005483 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.799442e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 270.1668311823 18 18 18 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) -0.0115961757 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965061 0.000000 0.989542 1.552124 0.000000 3.666058 4.058688 3.655961 0.000000 1.753297 2.256809 2.259069 2.267672 0.000000 4.369190 3.987208 3.754591 6.446742 5.699030 0.000000 2.717570 3.137195 1.728778 4.211921 3.634162 3.255686 0.000000 3.173519 3.337747 2.234391 4.928506 4.311650 2.337547 0.978554 0.000000 4.409353 4.741073 3.669509 3.200379 4.241905 4.814673 2.771488 3.194977 0.000000 4.226227 4.585821 3.664306 2.284316 3.684049 5.382789 3.206864 3.770310 0.985490 0.000000 3.162712 3.557003 2.237939 3.669846 3.647113 3.634143 0.982454 1.562717 1.789452 2.295380 0.000000 5.081958 5.522383 4.307739 3.707951 4.868802 5.484191 3.224581 3.705940 0.964931 1.550001 2.297588 0.000000 2.739088 3.173460 3.177003 1.753791 0.986487 6.514017 4.371167 5.094181 4.434891 3.697240 4.211026 5.002981 0.000000 3.159552 3.763289 3.606080 2.279817 1.551862 7.176602 4.755443 5.570046 4.927566 4.196269 4.654011 5.354638 0.965019 0.000000 4.402857 4.764675 4.216905 0.986164 3.186378 6.602964 4.415106 5.085977 2.744907 1.759856 3.689920 3.157637 2.739748 3.206701 0.000000 4.866604 5.060400 4.747480 1.550484 3.644207 6.803810 5.015793 5.569190 3.210731 2.284187 4.272653 3.722981 3.146582 3.750687 0.965044 0.000000 4.476778 4.297849 3.709434 6.449685 5.797022 0.966037 2.810322 1.831919 4.492062 5.173974 3.223129 5.028670 6.610426 7.191078 6.550551 6.860391 0.000000 4.809174 4.658104 4.091644 7.157548 6.289402 1.528304 3.270163 2.346339 5.290052 5.970705 3.866428 5.758518 7.162848 7.674152 7.324050 7.689922 0.965982 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0135,-2.1816,.0849;.3236,-2.3999,-.8025;.5356,-1.3845,.3521;-2.6314,.3316,-.2734;-1.6714,-1.7056,-.008;3.679,-.3342,-1.4121;1.4036,.01,.8909;2.2442,.0547,.3918;-.0871,2.2261,.1508;-1.0075,1.9181,-.0199;.8947,.8074,.6255;-.1567,2.8319,.8986;-2.6092,-1.4132,-.0982;-3.0393,-1.6773,.7243;-2.6266,1.3145,-.3536;-2.8726,1.4955,-1.269;3.8079,.1046,-.5612;4.4847,-.4219,-.1164; 1.8685996 0.8740182 0.6355022 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= 204 RedAO= T EigKep= 5.60D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.873688977661 -458.873688978 1 4.572861828806e+02 -1.626190904252e+03 4.398670040137e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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. 5491 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929618. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.54D+01 1.36D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 1.01D+00 1.46D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 8.44D-03 1.53D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 2.41D-05 6.80D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.89D-08 3.52D-05. 27 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 6.14D-11 8.25D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 3.30D-14 3.32D-08. 1 vectors produced by pass 7 Test12= 9.16D-15 1.75D-09 XBig12= 3.30D-17 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 301 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.525 -0.002 64.428 0.661 0.504 59.392 60.937 -0.296 59.101 0.542 0.733 56.806 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1248.100S Fri Sep 30 03:01:05 2022 -19.13767 -19.12230 -19.12228 -19.12121 -19.12078 -19.11099 -1.02606 -1.02069 -1.01255 -1.00904 -0.99765 -0.99106 -0.53882 -0.53151 -0.53018 -0.52973 -0.52857 -0.52478 -0.42981 -0.42749 -0.40839 -0.39253 -0.38568 -0.37059 -0.33260 -0.32390 -0.32346 -0.32212 -0.32026 -0.31375 0.00988 0.03406 0.05103 0.06901 0.08515 0.10244 0.11170 0.11807 0.12854 0.12993 0.13420 0.14765 0.15690 0.16315 0.17221 0.18336 0.18867 0.19099 0.20307 0.20399 0.21120 0.22413 0.23679 0.24660 0.25499 0.26424 0.26948 0.28622 0.29081 0.29532 0.32202 0.32855 0.34072 0.35154 0.37632 0.41403 0.48483 0.48926 0.50584 0.51634 0.52141 0.54088 0.58071 0.59152 0.59924 0.62503 0.64304 0.65066 0.90269 0.93113 0.95352 0.96215 0.96360 0.97409 0.99002 1.00638 1.02085 1.02520 1.02825 1.03077 1.07725 1.08287 1.08964 1.09704 1.10832 1.12140 1.22297 1.24100 1.24684 1.25675 1.28103 1.29391 1.29808 1.30321 1.30442 1.33126 1.33834 1.35791 1.38056 1.38848 1.38898 1.40537 1.42658 1.45199 1.54537 1.59223 1.60030 1.61286 1.62113 1.63634 1.69211 1.71579 1.75641 1.76011 1.78236 1.81610 1.97059 2.02177 2.02773 2.03418 2.05008 2.08726 2.22131 2.27098 2.30161 2.31437 2.34829 2.38210 2.52557 2.56336 2.56454 2.57326 2.59066 2.59268 2.69322 2.69800 2.73138 2.77175 2.77204 2.78977 3.07455 3.08061 3.08636 3.10017 3.10600 3.11028 3.11642 3.11964 3.13623 3.15973 3.16480 3.18371 3.28860 3.29344 3.30154 3.31974 3.32771 3.34989 3.64359 3.67026 3.69184 3.71017 3.72940 3.73681 3.86586 3.88857 3.89785 3.90205 3.91852 3.94012 4.97061 4.98867 4.99020 4.99215 4.99959 5.01780 5.35052 5.38108 5.38991 5.39943 5.40853 5.44383 5.59233 5.65478 5.65660 5.66207 5.66782 5.73984 49.84850 49.86139 49.87572 49.90900 49.91406 49.93668 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.759730 0.313635 0.446921 0.435498 0.438874 0.320896 -0.844483 0.423924 -0.748587 0.430483 0.417104 0.317316 -0.759200 0.318847 -0.753227 0.317853 -0.637770 0.321646 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.000826 -0.003456 -0.000787 -0.001479 0.000125 0.004772 0.00000 1.05419034e+00 -5.21830259e-01 -1.05597443e+00 6.65250774e+01 -1.87329529e-03 6.44278120e+01 6.61204120e-01 5.04383525e-01 5.93917197e+01 -10.3970 -0.0009 0.0011 0.0014 9.6363 14.0851 24.1985 27.2527 37.8946 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7270 26.9344 37.3348 52.7595 58.1191 59.5561 118.5774 167.7686 195.5613 208.9914 214.8793 226.7678 230.8756 249.9601 260.7693 267.9132 273.0414 273.9719 279.5688 436.2875 448.6751 470.3974 497.6382 613.1592 676.5829 698.7749 704.0532 790.0535 817.6400 889.5553 1593.1802 1603.7634 1612.2322 1619.8673 1631.4523 1641.4443 3272.5283 3331.0883 3365.9138 3404.5982 3452.1120 3526.3575 3779.8154 3827.0880 3829.0294 3830.2756 3831.5883 3858.1189 5.1470 4.4645 4.3265 5.4210 6.9713 7.1024 1.0614 5.2784 6.2097 3.5457 1.0908 5.0706 1.3808 1.1075 1.2579 3.6811 1.1640 1.3075 2.8664 1.0675 1.0563 1.0605 1.0567 1.0365 1.0407 1.0462 1.0646 1.0372 1.0367 1.0375 1.0820 1.0797 1.0749 1.0734 1.0676 1.0663 1.0660 1.0660 1.0654 1.0655 1.0612 1.0741 1.0461 1.0661 1.0665 1.0667 1.0671 1.0817 0.0017 0.0019 0.0036 0.0089 0.0139 0.0148 0.0088 0.0875 0.1399 0.0912 0.0297 0.1536 0.0434 0.0408 0.0504 0.1557 0.0511 0.0578 0.1320 0.1197 0.1253 0.1383 0.1542 0.2296 0.2807 0.3010 0.3109 0.3814 0.4083 0.4837 1.6182 1.6362 1.6461 1.6594 1.6742 1.6928 6.7264 6.9692 7.1116 7.2768 7.4508 7.8698 8.8055 9.1997 9.2126 9.2209 9.2303 9.4868 2.7755 13.4425 0.3161 8.9956 4.0311 0.6190 133.3628 3.5154 35.9532 97.1443 128.6705 98.3593 94.9387 373.2731 197.6913 48.2446 403.0399 49.4814 64.8099 54.6979 66.6395 31.0409 67.7638 102.4782 79.7759 195.2551 427.7053 343.7255 334.4800 65.8029 124.3416 298.7534 82.5851 161.3907 15.0283 35.6961 1056.7068 2045.0700 2134.1140 277.9309 417.0573 952.6307 50.8708 193.8007 118.8732 104.5371 74.6521 174.5946 -0.03 0.01 -0.21 -0.12 0.08 -0.26 -0.01 -0.00 -0.20 -0.08 0.00 0.17 -0.04 0.00 0.03 0.33 0.05 0.20 -0.03 -0.02 -0.14 0.03 0.00 -0.03 0.00 -0.02 -0.23 -0.03 -0.01 -0.09 -0.01 -0.02 -0.18 0.11 0.03 -0.26 -0.05 0.00 0.15 0.05 -0.01 0.20 -0.09 0.01 0.18 -0.24 0.01 0.22 0.20 0.02 0.24 0.07 -0.04 0.36 -0.10 -0.09 -0.03 -0.19 -0.08 -0.07 -0.05 -0.13 -0.05 0.03 0.03 -0.08 -0.09 0.01 0.12 0.11 0.25 -0.00 0.01 -0.17 -0.04 0.02 -0.09 -0.01 0.07 -0.09 0.07 0.07 -0.05 -0.02 0.00 -0.15 0.02 0.03 -0.13 0.09 -0.08 0.06 0.19 0.01 0.25 0.30 0.09 0.02 -0.20 0.24 -0.08 -0.26 0.00 0.26 0.01 0.18 0.46 -0.03 -0.07 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3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.2662,-.948,-1.4536;-.6116,-1.4628,-1.9413;-.9767,-.991,-.5083;.0424,2.4624,-1.1423;-1.1618,.7258,-1.965;1.4896,-3.53,.7437;-.535,-1.0151,1.1629;.0174,-1.8078,1.3185;1.0851,1.1901,1.6029;.9292,1.8222,.8631;.051,-.2455,1.3346;.7916,1.652,2.3976;-1.0568,1.6639,-2.2514;-1.9394,2.0496,-2.1911;.6486,2.9001,-.4994;1.4685,3.0503,-.9858;1.0469,-3.3017,1.5714;.485,-4.0634,1.7645; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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 6Agua-solo CONF83 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 270.1668311823 18 18 18 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) -0.0115961757 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965061 0.000000 0.989542 1.552124 0.000000 3.666058 4.058688 3.655961 0.000000 1.753297 2.256809 2.259069 2.267672 0.000000 4.369190 3.987208 3.754591 6.446742 5.699030 0.000000 2.717570 3.137195 1.728778 4.211921 3.634162 3.255686 0.000000 3.173519 3.337747 2.234391 4.928506 4.311650 2.337547 0.978554 0.000000 4.409353 4.741073 3.669509 3.200379 4.241905 4.814673 2.771488 3.194977 0.000000 4.226227 4.585821 3.664306 2.284316 3.684049 5.382789 3.206864 3.770310 0.985490 0.000000 3.162712 3.557003 2.237939 3.669846 3.647113 3.634143 0.982454 1.562717 1.789452 2.295380 0.000000 5.081958 5.522383 4.307739 3.707951 4.868802 5.484191 3.224581 3.705940 0.964931 1.550001 2.297588 0.000000 2.739088 3.173460 3.177003 1.753791 0.986487 6.514017 4.371167 5.094181 4.434891 3.697240 4.211026 5.002981 0.000000 3.159552 3.763289 3.606080 2.279817 1.551862 7.176602 4.755443 5.570046 4.927566 4.196269 4.654011 5.354638 0.965019 0.000000 4.402857 4.764675 4.216905 0.986164 3.186378 6.602964 4.415106 5.085977 2.744907 1.759856 3.689920 3.157637 2.739748 3.206701 0.000000 4.866604 5.060400 4.747480 1.550484 3.644207 6.803810 5.015793 5.569190 3.210731 2.284187 4.272653 3.722981 3.146582 3.750687 0.965044 0.000000 4.476778 4.297849 3.709434 6.449685 5.797022 0.966037 2.810322 1.831919 4.492062 5.173974 3.223129 5.028670 6.610426 7.191078 6.550551 6.860391 0.000000 4.809174 4.658104 4.091644 7.157548 6.289402 1.528304 3.270163 2.346339 5.290052 5.970705 3.866428 5.758518 7.162848 7.674152 7.324050 7.689922 0.965982 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0135,-2.1816,.0849;.3236,-2.3999,-.8025;.5356,-1.3845,.3521;-2.6314,.3316,-.2734;-1.6714,-1.7056,-.008;3.679,-.3342,-1.4121;1.4036,.01,.8909;2.2442,.0547,.3918;-.0871,2.2261,.1508;-1.0075,1.9181,-.0199;.8947,.8074,.6255;-.1567,2.8319,.8986;-2.6092,-1.4132,-.0982;-3.0393,-1.6773,.7243;-2.6266,1.3145,-.3536;-2.8726,1.4955,-1.269;3.8079,.1046,-.5612;4.4847,-.4219,-.1164; 1.8685996 0.8740182 0.6355022 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= 204 RedAO= T EigKep= 5.60D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.873688977662 -458.873688978 1 4.572861794530e+02 -1.626190903211e+03 4.398670064000e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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. PT46.800S Fri Sep 30 03:01:12 2022 -19.13767 -19.12230 -19.12228 -19.12121 -19.12078 -19.11099 -1.02606 -1.02069 -1.01255 -1.00904 -0.99765 -0.99106 -0.53882 -0.53151 -0.53018 -0.52973 -0.52857 -0.52478 -0.42981 -0.42749 -0.40839 -0.39253 -0.38568 -0.37059 -0.33260 -0.32390 -0.32346 -0.32212 -0.32026 -0.31375 0.00988 0.03406 0.05103 0.06901 0.08515 0.10244 0.11170 0.11807 0.12854 0.12993 0.13420 0.14765 0.15690 0.16315 0.17221 0.18336 0.18867 0.19099 0.20307 0.20399 0.21120 0.22413 0.23679 0.24660 0.25499 0.26424 0.26948 0.28622 0.29081 0.29532 0.32202 0.32855 0.34072 0.35154 0.37632 0.41403 0.48483 0.48926 0.50584 0.51634 0.52141 0.54088 0.58071 0.59152 0.59924 0.62503 0.64304 0.65066 0.90269 0.93113 0.95352 0.96215 0.96360 0.97409 0.99002 1.00638 1.02085 1.02520 1.02825 1.03077 1.07725 1.08287 1.08964 1.09704 1.10832 1.12140 1.22297 1.24100 1.24684 1.25675 1.28103 1.29391 1.29808 1.30321 1.30442 1.33126 1.33834 1.35791 1.38056 1.38848 1.38898 1.40537 1.42658 1.45199 1.54537 1.59223 1.60030 1.61286 1.62113 1.63634 1.69211 1.71579 1.75641 1.76011 1.78236 1.81610 1.97059 2.02177 2.02773 2.03418 2.05008 2.08726 2.22131 2.27098 2.30161 2.31437 2.34829 2.38210 2.52557 2.56336 2.56454 2.57326 2.59066 2.59268 2.69322 2.69800 2.73138 2.77175 2.77204 2.78977 3.07455 3.08061 3.08636 3.10017 3.10600 3.11028 3.11642 3.11964 3.13623 3.15973 3.16480 3.18371 3.28860 3.29344 3.30154 3.31974 3.32771 3.34989 3.64359 3.67026 3.69184 3.71017 3.72940 3.73681 3.86586 3.88857 3.89785 3.90205 3.91852 3.94012 4.97061 4.98867 4.99020 4.99215 4.99959 5.01780 5.35052 5.38108 5.38991 5.39943 5.40854 5.44383 5.59233 5.65478 5.65660 5.66207 5.66782 5.73984 49.84850 49.86139 49.87572 49.90900 49.91406 49.93668 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.759730 0.313635 0.446921 0.435498 0.438874 0.320896 -0.844483 0.423923 -0.748586 0.430483 0.417104 0.317316 -0.759200 0.318847 -0.753227 0.317853 -0.637770 0.321646 -0.00000 2.6795 -1.3264 -2.6840 4.0178 -25.8446 -42.4383 -35.6559 -9.4877 -6.7517 5.2139 8.8017 -7.7920 -1.0096 -9.4877 -6.7517 5.2139 84.6541 16.8936 -14.5329 0.4845 -42.6114 -11.0592 -4.4739 2.3647 3.8517 25.5657 -911.3506 -591.8949 -89.6148 -135.9112 -40.0882 -16.1657 61.2360 -22.1614 4.3893 -317.8766 -173.0488 -88.7525 -32.5967 -10.7149 -19.1962 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-099 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF83 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.873689 RMSD=1.521e-09 Dipole=0.7300177,-1.3310799,-0.4404619 Quadrupole=-5.5646522,11.3965836,-5.8319313,-4.0923955,-3.4537662,1.5325279 PG=C01 [X(H12O6)] 0 -1.2662486094 -0.9479938317 -1.4535926288 0 -0.61164409 -1.4627896261 -1.9412608228 0 -0.9766694961 -0.9909821008 -0.5083467321 0 0.0423688518 2.4623753918 -1.1423265197 0 -1.1617709073 0.7258138013 -1.964966979 0 1.4896203821 -3.5300203789 0.7437112984 0 -0.5349887076 -1.0151161177 1.1628826012 0 0.0173585339 -1.8077508918 1.3184807179 0 1.0851009866 1.1900647533 1.6029168495 0 0.9291981792 1.8221838685 0.8631127272 0 0.0510014998 -0.2454794121 1.3346100795 0 0.7915515395 1.6520394433 2.3975861689 0 -1.0568212135 1.6639455514 -2.2514135863 0 -1.9393592534 2.0496300342 -2.1911173189 0 0.6486399513 2.900107604 -0.4994078016 0 1.4685107375 3.0502677584 -0.9857959415 0 1.0469144408 -3.3017247966 1.5714309095 0 0.484970325 -4.0633522905 1.7644704597 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.2662,-.948,-1.4536;-.6116,-1.4628,-1.9413;-.9767,-.991,-.5083;.0424,2.4624,-1.1423;-1.1618,.7258,-1.965;1.4896,-3.53,.7437;-.535,-1.0151,1.1629;.0174,-1.8078,1.3185;1.0851,1.1901,1.6029;.9292,1.8222,.8631;.051,-.2455,1.3346;.7916,1.652,2.3976;-1.0568,1.6639,-2.2514;-1.9394,2.0496,-2.1911;.6486,2.9001,-.4994;1.4685,3.0503,-.9858;1.0469,-3.3017,1.5714;.485,-4.0634,1.7645; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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 6Agua-solo CONF83 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 270.1668311823 18 18 18 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) -0.0115961757 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965061 0.000000 0.989542 1.552124 0.000000 3.666058 4.058688 3.655961 0.000000 1.753297 2.256809 2.259069 2.267672 0.000000 4.369190 3.987208 3.754591 6.446742 5.699030 0.000000 2.717570 3.137195 1.728778 4.211921 3.634162 3.255686 0.000000 3.173519 3.337747 2.234391 4.928506 4.311650 2.337547 0.978554 0.000000 4.409353 4.741073 3.669509 3.200379 4.241905 4.814673 2.771488 3.194977 0.000000 4.226227 4.585821 3.664306 2.284316 3.684049 5.382789 3.206864 3.770310 0.985490 0.000000 3.162712 3.557003 2.237939 3.669846 3.647113 3.634143 0.982454 1.562717 1.789452 2.295380 0.000000 5.081958 5.522383 4.307739 3.707951 4.868802 5.484191 3.224581 3.705940 0.964931 1.550001 2.297588 0.000000 2.739088 3.173460 3.177003 1.753791 0.986487 6.514017 4.371167 5.094181 4.434891 3.697240 4.211026 5.002981 0.000000 3.159552 3.763289 3.606080 2.279817 1.551862 7.176602 4.755443 5.570046 4.927566 4.196269 4.654011 5.354638 0.965019 0.000000 4.402857 4.764675 4.216905 0.986164 3.186378 6.602964 4.415106 5.085977 2.744907 1.759856 3.689920 3.157637 2.739748 3.206701 0.000000 4.866604 5.060400 4.747480 1.550484 3.644207 6.803810 5.015793 5.569190 3.210731 2.284187 4.272653 3.722981 3.146582 3.750687 0.965044 0.000000 4.476778 4.297849 3.709434 6.449685 5.797022 0.966037 2.810322 1.831919 4.492062 5.173974 3.223129 5.028670 6.610426 7.191078 6.550551 6.860391 0.000000 4.809174 4.658104 4.091644 7.157548 6.289402 1.528304 3.270163 2.346339 5.290052 5.970705 3.866428 5.758518 7.162848 7.674152 7.324050 7.689922 0.965982 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0135,-2.1816,.0849;.3236,-2.3999,-.8025;.5356,-1.3845,.3521;-2.6314,.3316,-.2734;-1.6714,-1.7056,-.008;3.679,-.3342,-1.4121;1.4036,.01,.8909;2.2442,.0547,.3918;-.0871,2.2261,.1508;-1.0075,1.9181,-.0199;.8947,.8074,.6255;-.1567,2.8319,.8986;-2.6092,-1.4132,-.0982;-3.0393,-1.6773,.7243;-2.6266,1.3145,-.3536;-2.8726,1.4955,-1.269;3.8079,.1046,-.5612;4.4847,-.4219,-.1164; 1.8685996 0.8740182 0.6355022 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= 204 RedAO= T EigKep= 5.60D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.873688977662 -458.873688978 1 4.572861794530e+02 -1.626190903211e+03 4.398670064000e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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 7.8469 158.00 0.0419 0.000 30 31 0.69236 -458.585320290 2 Singlet-A 8.0208 154.58 0.0072 0.000 29 31 0.66943 3 Singlet-A 8.0957 153.15 0.0937 0.000 26 31 -0.17830 27 31 0.15120 28 31 0.62093 28 32 -0.10020 29 33 -0.13881 4 Singlet-A 8.1272 152.55 0.1393 0.000 26 31 -0.41320 27 31 0.44659 27 32 -0.14639 28 31 -0.22402 28 32 0.13751 5 Singlet-A 8.1329 152.45 0.1007 0.000 26 31 0.47499 26 32 -0.11613 27 31 0.44788 27 32 -0.16013 28 33 -0.10924 6 Singlet-A 8.2978 149.42 0.1423 0.000 25 31 0.58894 25 32 0.34968 7 Singlet-A 8.6757 142.91 0.0009 0.000 30 32 0.68567 8 Singlet-A 8.9140 139.09 0.0015 0.000 26 32 0.10977 28 32 -0.18172 28 33 0.10414 29 32 0.61260 29 33 -0.11455 9 Singlet-A 8.9597 138.38 0.0049 0.000 26 31 0.10352 28 31 0.17995 28 32 0.59375 29 32 0.20305 10 Singlet-A 8.9879 137.95 0.0133 0.000 24 31 0.11019 26 32 -0.10492 27 31 0.22599 27 32 0.59238 27 34 0.15366 11 Singlet-A 9.0178 137.49 0.0298 0.000 26 31 0.14267 26 32 0.60048 28 33 0.11780 29 32 -0.15827 12 Singlet-A 9.0806 136.54 0.0033 0.000 25 31 -0.34036 25 32 0.54606 25 34 -0.15368 29 33 -0.13956 13 Singlet-A 9.1018 136.22 0.0089 0.000 29 33 -0.11624 30 33 0.66185 14 Singlet-A 9.1693 135.22 0.0228 0.000 26 32 0.17822 26 33 0.16502 26 34 0.10209 28 32 -0.16728 28 33 -0.22243 28 34 -0.10943 29 32 0.13573 29 33 0.49829 29 34 0.10077 15 Singlet-A 9.2342 134.27 0.0201 0.000 26 33 -0.28691 27 33 0.14805 28 33 0.44682 29 31 0.12230 29 33 0.30600 29 34 -0.13853 30 33 0.15711 16 Singlet-A 9.3047 133.25 0.0071 0.000 24 31 0.28192 26 33 0.43284 27 32 -0.12878 27 33 0.21685 28 32 -0.12511 28 33 0.29154 17 Singlet-A 9.3418 132.72 0.0145 0.000 26 33 -0.17320 27 32 0.13137 27 33 0.59457 28 33 -0.23259 29 33 -0.11495 18 Singlet-A 9.4689 130.94 0.0094 0.000 24 31 0.58029 26 33 -0.26801 27 33 -0.16881 19 Singlet-A 9.6322 128.72 0.0362 0.000 30 34 0.68455 20 Singlet-A 9.7472 127.20 0.0051 0.000 22 31 0.10920 27 32 -0.16248 27 34 0.39587 27 35 0.26388 28 32 0.10393 28 34 -0.23211 29 34 -0.29431 PT1156.400S Fri Sep 30 03:03:44 2022 -19.13767 -19.12230 -19.12228 -19.12121 -19.12078 -19.11099 -1.02606 -1.02069 -1.01255 -1.00904 -0.99765 -0.99106 -0.53882 -0.53151 -0.53018 -0.52973 -0.52857 -0.52478 -0.42981 -0.42749 -0.40839 -0.39253 -0.38568 -0.37059 -0.33260 -0.32390 -0.32346 -0.32212 -0.32026 -0.31375 0.00988 0.03406 0.05103 0.06901 0.08515 0.10244 0.11170 0.11807 0.12854 0.12993 0.13420 0.14765 0.15690 0.16315 0.17221 0.18336 0.18867 0.19099 0.20307 0.20399 0.21120 0.22413 0.23679 0.24660 0.25499 0.26424 0.26948 0.28622 0.29081 0.29532 0.32202 0.32855 0.34072 0.35154 0.37632 0.41403 0.48483 0.48926 0.50584 0.51634 0.52141 0.54088 0.58071 0.59152 0.59924 0.62503 0.64304 0.65066 0.90269 0.93113 0.95352 0.96215 0.96360 0.97409 0.99002 1.00638 1.02085 1.02520 1.02825 1.03077 1.07725 1.08287 1.08964 1.09704 1.10832 1.12140 1.22297 1.24100 1.24684 1.25675 1.28103 1.29391 1.29808 1.30321 1.30442 1.33126 1.33834 1.35791 1.38056 1.38848 1.38898 1.40537 1.42658 1.45199 1.54537 1.59223 1.60030 1.61286 1.62113 1.63634 1.69211 1.71579 1.75641 1.76011 1.78236 1.81610 1.97059 2.02177 2.02773 2.03418 2.05008 2.08726 2.22131 2.27098 2.30161 2.31437 2.34829 2.38210 2.52557 2.56336 2.56454 2.57326 2.59066 2.59268 2.69322 2.69800 2.73138 2.77175 2.77204 2.78977 3.07455 3.08061 3.08636 3.10017 3.10600 3.11028 3.11642 3.11964 3.13623 3.15973 3.16480 3.18371 3.28860 3.29344 3.30154 3.31974 3.32771 3.34989 3.64359 3.67026 3.69184 3.71017 3.72940 3.73681 3.86586 3.88857 3.89785 3.90205 3.91852 3.94012 4.97061 4.98867 4.99020 4.99215 4.99959 5.01780 5.35052 5.38108 5.38991 5.39943 5.40854 5.44383 5.59233 5.65478 5.65660 5.66207 5.66782 5.73984 49.84850 49.86139 49.87572 49.90900 49.91406 49.93668 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.759730 0.313635 0.446921 0.435498 0.438874 0.320896 -0.844483 0.423923 -0.748586 0.430483 0.417104 0.317316 -0.759200 0.318847 -0.753227 0.317853 -0.637770 0.321646 0.00000 2.6795 -1.3264 -2.6840 4.0178 -25.8446 -42.4383 -35.6559 -9.4877 -6.7517 5.2139 8.8017 -7.7920 -1.0096 -9.4877 -6.7517 5.2139 84.6541 16.8936 -14.5329 0.4845 -42.6114 -11.0592 -4.4739 2.3647 3.8517 25.5657 -911.3506 -591.8949 -89.6148 -135.9112 -40.0882 -16.1657 61.2360 -22.1614 4.3893 -317.8766 -173.0488 -88.7525 -32.5967 -10.7149 -19.1962 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-099 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF83 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.873689 RMSD=1.521e-09 PG=C01 [X(H12O6)] 0 -1.2662486094 -0.9479938317 -1.4535926288 0 -0.61164409 -1.4627896261 -1.9412608228 0 -0.9766694961 -0.9909821008 -0.5083467321 0 0.0423688518 2.4623753918 -1.1423265197 0 -1.1617709073 0.7258138013 -1.964966979 0 1.4896203821 -3.5300203789 0.7437112984 0 -0.5349887076 -1.0151161177 1.1628826012 0 0.0173585339 -1.8077508918 1.3184807179 0 1.0851009866 1.1900647533 1.6029168495 0 0.9291981792 1.8221838685 0.8631127272 0 0.0510014998 -0.2454794121 1.3346100795 0 0.7915515395 1.6520394433 2.3975861689 0 -1.0568212135 1.6639455514 -2.2514135863 0 -1.9393592534 2.0496300342 -2.1911173189 0 0.6486399513 2.900107604 -0.4994078016 0 1.4685107375 3.0502677584 -0.9857959415 0 1.0469144408 -3.3017247966 1.5714309095 0 0.484970325 -4.0633522905 1.7644704597 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.2662,-.948,-1.4536;-.6116,-1.4628,-1.9413;-.9767,-.991,-.5083;.0424,2.4624,-1.1423;-1.1618,.7258,-1.965;1.4896,-3.53,.7437;-.535,-1.0151,1.1629;.0174,-1.8078,1.3185;1.0851,1.1901,1.6029;.9292,1.8222,.8631;.051,-.2455,1.3346;.7916,1.652,2.3976;-1.0568,1.6639,-2.2514;-1.9394,2.0496,-2.1911;.6486,2.9001,-.4994;1.4685,3.0503,-.9858;1.0469,-3.3017,1.5714;.485,-4.0634,1.7645; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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 6Agua-solo CONF83 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 270.1668311823 18 18 18 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) -0.0115961757 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965061 0.000000 0.989542 1.552124 0.000000 3.666058 4.058688 3.655961 0.000000 1.753297 2.256809 2.259069 2.267672 0.000000 4.369190 3.987208 3.754591 6.446742 5.699030 0.000000 2.717570 3.137195 1.728778 4.211921 3.634162 3.255686 0.000000 3.173519 3.337747 2.234391 4.928506 4.311650 2.337547 0.978554 0.000000 4.409353 4.741073 3.669509 3.200379 4.241905 4.814673 2.771488 3.194977 0.000000 4.226227 4.585821 3.664306 2.284316 3.684049 5.382789 3.206864 3.770310 0.985490 0.000000 3.162712 3.557003 2.237939 3.669846 3.647113 3.634143 0.982454 1.562717 1.789452 2.295380 0.000000 5.081958 5.522383 4.307739 3.707951 4.868802 5.484191 3.224581 3.705940 0.964931 1.550001 2.297588 0.000000 2.739088 3.173460 3.177003 1.753791 0.986487 6.514017 4.371167 5.094181 4.434891 3.697240 4.211026 5.002981 0.000000 3.159552 3.763289 3.606080 2.279817 1.551862 7.176602 4.755443 5.570046 4.927566 4.196269 4.654011 5.354638 0.965019 0.000000 4.402857 4.764675 4.216905 0.986164 3.186378 6.602964 4.415106 5.085977 2.744907 1.759856 3.689920 3.157637 2.739748 3.206701 0.000000 4.866604 5.060400 4.747480 1.550484 3.644207 6.803810 5.015793 5.569190 3.210731 2.284187 4.272653 3.722981 3.146582 3.750687 0.965044 0.000000 4.476778 4.297849 3.709434 6.449685 5.797022 0.966037 2.810322 1.831919 4.492062 5.173974 3.223129 5.028670 6.610426 7.191078 6.550551 6.860391 0.000000 4.809174 4.658104 4.091644 7.157548 6.289402 1.528304 3.270163 2.346339 5.290052 5.970705 3.866428 5.758518 7.162848 7.674152 7.324050 7.689922 0.965982 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0135,-2.1816,.0849;.3236,-2.3999,-.8025;.5356,-1.3845,.3521;-2.6314,.3316,-.2734;-1.6714,-1.7056,-.008;3.679,-.3342,-1.4121;1.4036,.01,.8909;2.2442,.0547,.3918;-.0871,2.2261,.1508;-1.0075,1.9181,-.0199;.8947,.8074,.6255;-.1567,2.8319,.8986;-2.6092,-1.4132,-.0982;-3.0393,-1.6773,.7243;-2.6266,1.3145,-.3536;-2.8726,1.4955,-1.269;3.8079,.1046,-.5612;4.4847,-.4219,-.1164; 1.8685996 0.8740182 0.6355022 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= 342 RedAO= T EigKep= 4.02D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.878404321874 -458.889863218346 -0.011458896471 -458.889915447617 -0.000052229271 -458.889925922768 -0.000010475152 -458.889932010247 -0.000006087479 -458.889932050628 -0.000000040381 -458.889932054619 -0.000000003991 -458.889932054985 -0.000000000367 -458.889932055 8 4.572503465028e+02 -1.626267196066e+03 4.399628891277e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284982 LenY= 1415141657 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. PT380.400S Fri Sep 30 03:04:32 2022 -19.13737 -19.12207 -19.12206 -19.12100 -19.12059 -19.11085 -1.02498 -1.01972 -1.01155 -1.00806 -0.99660 -0.99006 -0.53765 -0.53042 -0.52912 -0.52866 -0.52747 -0.52379 -0.42995 -0.42761 -0.40860 -0.39278 -0.38596 -0.37101 -0.33296 -0.32417 -0.32375 -0.32248 -0.32051 -0.31402 0.00877 0.03304 0.04965 0.06765 0.08281 0.10089 0.11018 0.11644 0.12760 0.12939 0.13260 0.14631 0.15588 0.16166 0.17127 0.18175 0.18696 0.18877 0.20020 0.20156 0.20792 0.22204 0.23531 0.24480 0.25300 0.26106 0.26354 0.28135 0.28803 0.29339 0.31529 0.32264 0.33260 0.34225 0.36401 0.39305 0.46027 0.47136 0.49013 0.49413 0.50186 0.52030 0.53245 0.55527 0.55938 0.56289 0.57910 0.58508 0.59247 0.61308 0.61926 0.62406 0.66225 0.67757 0.69914 0.70909 0.71468 0.73015 0.76773 0.77359 0.78625 0.78952 0.80543 0.80663 0.82354 0.84110 0.84397 0.85148 0.86283 0.87239 0.87942 0.91046 0.91582 0.92907 0.94186 0.94421 0.95769 0.97090 0.98581 1.00813 1.02362 1.02690 1.03214 1.03783 1.04271 1.06375 1.07899 1.09048 1.09243 1.10483 1.11274 1.12640 1.13751 1.15230 1.15989 1.17459 1.17964 1.19889 1.20127 1.21421 1.23013 1.23417 1.28471 1.28821 1.30048 1.31996 1.32151 1.34716 1.36308 1.41735 1.44549 1.46986 1.50362 1.52503 1.53831 1.54513 1.55872 1.56834 1.57339 1.58345 1.58968 1.60456 1.62314 1.64523 1.69596 1.71095 1.78145 1.83203 1.84955 1.86223 1.90843 1.95423 2.15078 2.19309 2.19545 2.23259 2.23972 2.27858 2.65812 2.67818 2.68838 2.70345 2.73498 2.75571 2.75884 2.77566 2.81626 2.83683 2.86185 2.88493 3.03385 3.09781 3.10940 3.12128 3.14051 3.15359 3.15645 3.17670 3.19133 3.21270 3.26267 3.27556 3.28268 3.29750 3.31560 3.34632 3.36120 3.38715 3.40012 3.41546 3.43330 3.45316 3.46010 3.46691 3.50030 3.50897 3.52823 3.57057 3.57712 3.62112 3.66052 3.77739 3.78456 3.79602 3.82459 3.88532 3.98555 4.00197 4.01405 4.02030 4.02210 4.02918 4.14621 4.15776 4.17962 4.21804 4.22496 4.24465 4.27584 4.29116 4.29396 4.30401 4.34820 4.37207 4.56102 4.61908 4.62813 4.64872 4.66839 4.71440 4.76255 4.82386 4.83261 4.84822 4.86582 4.88096 5.04725 5.05120 5.06406 5.08863 5.09143 5.09915 5.10379 5.12781 5.13243 5.14213 5.15690 5.17548 5.22061 5.26904 5.27885 5.27908 5.28151 5.33581 5.34145 5.35749 5.37274 5.37509 5.40966 5.42129 5.42770 5.44130 5.45527 5.45877 5.46458 5.48569 5.57189 5.57784 5.58043 5.58222 5.58514 5.58886 5.64423 5.65253 5.67618 5.67854 5.69751 5.71977 5.72058 5.77875 5.79178 5.86050 5.91937 5.92560 6.89820 6.90574 6.93352 6.97672 6.98817 6.99049 6.99171 6.99827 7.02536 7.05374 7.07040 7.11311 14.37029 14.37549 14.38440 14.38699 14.38849 14.38974 14.39351 14.40120 14.40275 14.40377 14.40666 14.42026 14.43062 14.43573 14.43823 14.44144 14.45509 14.47375 14.64074 14.65796 14.65981 14.66731 14.66812 14.68938 15.05913 15.06166 15.06483 15.06581 15.06877 15.07138 49.95186 49.99881 50.00321 50.00722 50.01977 50.03337 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.813174 0.293616 0.518860 0.502287 0.506181 0.301430 -0.929203 0.463848 -0.797346 0.497753 0.475723 0.298697 -0.805841 0.298696 -0.800358 0.298450 -0.611652 0.302034 -0.00000 2.6106 -1.2532 -2.5790 3.8778 -25.7838 -41.9359 -35.4026 -9.0024 -6.4770 4.9800 8.5903 -7.5618 -1.0285 -9.0024 -6.4770 4.9800 81.8055 16.3447 -14.1131 0.3642 -40.7206 -10.3419 -4.4418 2.1665 3.8574 24.6033 -914.7139 -587.8575 -88.4596 -129.7429 -36.2999 -15.1867 59.5435 -21.3175 4.1332 -315.3931 -173.0505 -88.0421 -32.2141 -10.5882 -18.8028 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-099 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF83 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8899321 RMSD=8.362e-09 Dipole=0.7079931,-1.2874695,-0.4107443 Quadrupole=-5.3600297,10.9388039,-5.5787742,-3.9753665,-3.2802322,1.3661345 PG=C01 [X(H12O6)] 0 -1.2662486094 -0.9479938317 -1.4535926288 0 -0.61164409 -1.4627896261 -1.9412608228 0 -0.9766694961 -0.9909821008 -0.5083467321 0 0.0423688518 2.4623753918 -1.1423265197 0 -1.1617709073 0.7258138013 -1.964966979 0 1.4896203821 -3.5300203789 0.7437112984 0 -0.5349887076 -1.0151161177 1.1628826012 0 0.0173585339 -1.8077508918 1.3184807179 0 1.0851009866 1.1900647533 1.6029168495 0 0.9291981792 1.8221838685 0.8631127272 0 0.0510014998 -0.2454794121 1.3346100795 0 0.7915515395 1.6520394433 2.3975861689 0 -1.0568212135 1.6639455514 -2.2514135863 0 -1.9393592534 2.0496300342 -2.1911173189 0 0.6486399513 2.900107604 -0.4994078016 0 1.4685107375 3.0502677584 -0.9857959415 0 1.0469144408 -3.3017247966 1.5714309095 0 0.484970325 -4.0633522905 1.7644704597