Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF111 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:.1163,.7875,-.7076;1.0001,.6731,-.3013;-.2886,1.5928,-.3095;2.3229,-.9236,-.0187;-2.3627,1.061,2.2059;-1.9374,.2602,1.8315;-1.0581,-1.0461,.9888;-.6538,-.4513,.3197;-3.275,1.0101,1.9042;-.3299,-1.2487,1.5855;2.5555,-.0273,.3025;3.2145,.2871,-.3238;1.623,-2.4415,-.7194;1.1855,-2.0289,-1.4928;.9009,-2.5772,-.097;.2999,-1.062,-2.746;-.5519,-1.508,-2.7814;.1535,-.31,-2.1415;-1.1294,2.8438,.5392;-.4521,3.2731,1.071;-1.6088,2.2622,1.1717; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071497/Gau-3950.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071497/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF1 #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/ CONF111 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 1 1 1 1 2 3 4 4 5 5 5 6 7 7 11 13 13 14 16 16 19 19 2 3 8 18 11 19 11 13 6 9 21 7 8 10 12 14 15 16 17 18 20 21 0.9795 0.9853 1.7842 1.8061 1.8095 1.7299 0.9802 1.8123 0.9809 0.9622 1.7553 1.786 0.9822 0.963 0.9619 0.9798 0.9629 1.8137 0.9622 0.9759 0.9622 0.9838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 3 3 8 1 6 6 9 6 6 8 2 2 4 4 4 14 14 14 17 1 3 3 20 1 1 1 1 1 1 2 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 18 19 19 19 3 8 18 8 18 18 11 9 21 21 8 10 10 4 12 12 14 15 15 17 18 18 16 20 21 21 107.3722 93.9836 103.8746 99.0561 145.68 92.529 163.5924 104.371 98.4863 104.9857 94.6552 103.5248 103.7845 92.3239 104.1864 104.3641 97.1786 99.0821 103.573 102.1592 93.2103 104.3085 164.3953 104.5742 97.1667 104.5668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 11 5 1 13 5 1 11 5 1 13 5 3 4 6 8 14 21 3 4 6 8 14 21 19 13 7 7 16 19 19 13 7 7 16 19 6 1 3 5 2 2 6 1 3 5 2 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.5145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.8145 172.145 173.9113 171.5943 173.2519 180.5661 179.8213 180.3062 185.4427 182.9063 178.027 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 3 8 18 2 2 3 3 18 18 2 2 8 8 18 18 2 3 8 1 1 9 9 21 21 6 6 9 9 2 2 12 12 4 4 15 15 14 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 16 16 2 2 2 7 7 7 7 7 7 19 19 19 19 19 19 18 18 18 11 11 7 7 7 7 19 19 19 19 13 13 13 13 16 16 16 16 18 18 11 11 11 6 10 6 10 6 10 20 21 20 21 20 21 16 16 16 4 12 8 10 8 10 3 20 3 20 14 15 14 15 17 18 17 18 1 1 157.047 56.2628 -37.3356 109.4958 5.5257 1.5973 -102.3728 -146.2654 109.7645 11.4244 -94.9446 106.8324 0.4635 -152.9254 100.7056 40.2508 -164.6133 -54.4837 0.3868 105.8344 101.9794 -153.2989 -4.6209 100.1008 1.3327 -104.6264 -105.4472 148.5938 35.9804 -68.3666 -67.5625 -171.9095 -138.7956 -34.099 -38.9997 65.6969 -1.334 102.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 377.2229501296 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= 2.63D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 45 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00041 0.00160 0.00260 0.00291 0.00472 0.00541 0.00836 0.00898 0.01148 0.01385 0.01464 0.01585 0.01689 0.02168 0.02812 0.03017 0.03425 0.04075 0.04565 0.04933 0.05062 0.05396 0.05678 0.06044 0.06163 0.06296 0.06588 0.06811 0.07137 0.07370 0.07402 0.07657 0.08111 0.08540 0.08872 0.08943 0.09725 0.10224 0.12993 0.14449 0.18743 0.19201 0.48336 0.48474 0.49178 0.49967 0.50696 0.50961 0.51431 0.52791 0.55001 0.55069 0.55098 0.55167 0.55465 0.59820 -1.51140348e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 1.85416 1.85672 3.47831 3.44337 3.43145 3.39509 1.85945 3.39741 1.85869 1.82359 3.38272 3.38803 1.85536 1.82483 1.82339 1.85811 1.82481 3.41954 1.82416 1.84905 1.82373 1.85980 1.86862 1.63316 1.85085 1.68488 2.56186 1.37492 2.86789 1.83906 1.73502 1.94009 1.69937 1.97901 1.82301 1.65123 1.96129 1.83728 1.73703 1.86896 1.82721 1.88787 1.67600 1.83158 2.86255 1.91604 1.71368 1.83671 3.00250 2.99360 2.96894 3.01800 3.01518 3.01188 3.18298 3.16425 3.13816 3.19573 3.10248 3.07253 2.45611 0.74638 -0.63840 1.73093 -0.27723 -0.14296 -2.15112 -2.70585 1.56918 0.45637 -1.44229 2.10019 0.20153 -2.92272 1.46181 0.27125 -2.78811 -1.30860 0.23565 2.13100 2.10603 -2.29581 0.12378 2.00513 -0.19408 -2.14792 -2.10538 2.22397 0.35037 -1.52736 -1.62777 2.77768 -2.31774 -0.44362 -0.40881 1.46532 0.23662 2.16784 0.00002 0.00004 0.00000 -0.00004 -0.00001 0.00001 -0.00000 0.00002 0.00003 0.00002 -0.00000 -0.00001 0.00003 0.00000 0.00003 0.00003 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00006 -0.00003 -0.00002 0.00004 -0.00001 0.00003 0.00000 -0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00004 -0.00002 0.00000 0.00004 -0.00000 0.00003 -0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00005 -0.00002 -0.00007 0.00001 0.00001 -0.00000 -0.00001 0.00003 -0.00000 0.00003 -0.00005 -0.00001 -0.00003 -0.00004 0.00003 0.00002 -0.00002 -0.00003 0.00003 0.00002 -0.00004 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00000 0.00001 -0.00000 0.00017 0.00006 -0.00002 -0.00000 0.00006 0.00001 0.00000 -0.00002 -0.00007 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00008 -0.00020 -0.00013 0.00022 -0.00009 0.00000 -0.00001 -0.00009 -0.00003 0.00008 -0.00017 0.00001 0.00010 -0.00002 0.00001 -0.00006 -0.00002 0.00002 0.00007 -0.00002 0.00000 0.00012 -0.00007 0.00013 -0.00001 0.00005 -0.00005 0.00005 0.00006 -0.00004 -0.00002 -0.00016 0.00011 0.00005 -0.00017 -0.00005 0.00002 -0.00038 -0.00027 -0.00020 0.00030 0.00042 0.00034 0.00046 0.00007 0.00019 -0.00056 -0.00058 -0.00050 -0.00052 -0.00091 -0.00093 -0.00003 0.00033 -0.00013 0.00016 0.00021 -0.00040 -0.00037 -0.00032 -0.00030 0.00057 0.00060 0.00063 0.00066 0.00012 0.00014 0.00011 0.00013 -0.00021 -0.00021 -0.00025 -0.00025 0.00022 0.00029 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00017 0.00006 -0.00001 -0.00000 0.00006 0.00001 0.00000 -0.00002 -0.00007 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00008 -0.00020 -0.00013 0.00023 -0.00010 0.00000 -0.00001 -0.00009 -0.00003 0.00009 -0.00017 0.00001 0.00010 -0.00002 0.00001 -0.00006 -0.00002 0.00002 0.00007 -0.00002 0.00000 0.00012 -0.00007 0.00014 -0.00001 0.00005 -0.00005 0.00006 0.00006 -0.00004 -0.00001 -0.00016 0.00011 0.00005 -0.00017 -0.00005 0.00002 -0.00038 -0.00027 -0.00019 0.00030 0.00042 0.00034 0.00046 0.00007 0.00019 -0.00056 -0.00058 -0.00050 -0.00052 -0.00091 -0.00093 -0.00003 0.00033 -0.00013 0.00016 0.00021 -0.00040 -0.00037 -0.00032 -0.00030 0.00057 0.00060 0.00063 0.00066 0.00012 0.00014 0.00011 0.00013 -0.00021 -0.00021 -0.00025 -0.00025 0.00022 0.00028 1.85416 1.85673 3.47831 3.44354 3.43151 3.39508 1.85945 3.39747 1.85869 1.82359 3.38270 3.38796 1.85537 1.82483 1.82339 1.85811 1.82480 3.41954 1.82416 1.84904 1.82373 1.85980 1.86858 1.63324 1.85064 1.68476 2.56208 1.37483 2.86789 1.83905 1.73493 1.94006 1.69945 1.97885 1.82302 1.65132 1.96127 1.83729 1.73698 1.86894 1.82723 1.88794 1.67598 1.83158 2.86266 1.91598 1.71381 1.83670 3.00255 2.99355 2.96899 3.01806 3.01514 3.01186 3.18282 3.16435 3.13821 3.19556 3.10242 3.07255 2.45572 0.74611 -0.63859 1.73123 -0.27680 -0.14262 -2.15066 -2.70577 1.56938 0.45582 -1.44286 2.09969 0.20101 -2.92362 1.46088 0.27122 -2.78778 -1.30873 0.23581 2.13121 2.10563 -2.29618 0.12346 2.00483 -0.19351 -2.14732 -2.10475 2.22463 0.35049 -1.52722 -1.62766 2.77781 -2.31796 -0.44383 -0.40906 1.46507 0.23684 2.16812 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000023 0.001359 0.000395 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.413550e-07 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 1 1 1 1 2 3 4 4 5 5 5 6 7 7 11 13 13 14 16 16 19 19 2 3 8 18 11 19 11 13 6 9 21 7 8 10 12 14 15 16 17 18 20 21 0.9812 0.9825 1.8406 1.8222 1.8158 1.7966 0.984 1.7978 0.9836 0.965 1.7901 1.7929 0.9818 0.9657 0.9649 0.9833 0.9656 1.8095 0.9653 0.9785 0.9651 0.9842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 8 1 6 6 9 6 6 8 2 2 4 4 4 14 14 14 17 1 3 3 20 1 1 1 1 1 1 2 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 18 19 19 19 3 8 18 8 18 18 11 9 21 21 8 10 10 4 12 12 14 15 15 17 18 18 16 20 21 21 107.0641 93.5734 106.0457 96.5367 146.7836 78.7773 164.3181 105.3705 99.4094 111.1588 97.3666 113.389 104.4506 94.6083 112.3738 105.2685 99.5247 107.0834 104.6915 108.1669 96.0277 104.9416 164.0118 109.7812 98.1865 105.2359 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 1 11 5 1 13 5 1 11 5 1 13 3 4 6 8 14 21 3 4 6 8 14 19 13 7 7 16 19 19 13 7 7 16 6 1 3 5 2 2 6 1 3 5 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.0307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.5208 170.1076 172.9188 172.7572 172.5677 182.3712 181.2979 179.8035 183.1019 177.7588 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 3 8 18 2 2 3 3 18 18 2 2 8 8 18 18 2 3 8 1 1 9 9 21 21 6 6 9 9 2 2 12 12 4 4 15 15 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 16 2 2 2 7 7 7 7 7 7 19 19 19 19 19 19 18 18 18 11 11 7 7 7 7 19 19 19 19 13 13 13 13 16 16 16 16 18 11 11 11 6 10 6 10 6 10 20 21 20 21 20 21 16 16 16 4 12 8 10 8 10 3 20 3 20 14 15 14 15 17 18 17 18 1 140.7245 42.7645 -36.5775 99.175 -15.8839 -8.191 -123.2499 -155.0336 89.9076 26.1482 -82.6369 120.3321 11.547 -167.4592 83.7556 15.5413 -159.7469 -74.9773 13.5017 122.0971 120.6664 -131.5403 7.0921 114.8854 -11.12 -123.0668 -120.6294 127.4238 20.0749 -87.5114 -93.2642 159.1495 -132.797 -25.4176 -23.4231 83.9564 13.5574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0177783541 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:.1163,.7875,-.7076;1.0001,.6731,-.3013;-.2886,1.5928,-.3095;2.3229,-.9236,-.0187;-2.3627,1.061,2.2059;-1.9374,.2602,1.8315;-1.0581,-1.0461,.9888;-.6538,-.4513,.3197;-3.275,1.0101,1.9041;-.3299,-1.2487,1.5855;2.5555,-.0273,.3025;3.2145,.2871,-.3238;1.623,-2.4414,-.7193;1.1855,-2.0289,-1.4928;.9009,-2.5772,-.097;.2999,-1.062,-2.746;-.5519,-1.508,-2.7814;.1535,-.31,-2.1415;-1.1294,2.8438,.5392;-.4521,3.2731,1.071;-1.6088,2.2623,1.1717; 0.000000 0.979474 0.000000 0.985342 1.583222 0.000000 2.876019 2.092591 3.638170 0.000000 3.835193 4.212439 3.303287 5.553537 0.000000 3.308000 3.653512 3.012964 4.793202 0.980915 0.000000 2.760247 2.975872 3.039900 3.529979 2.760965 1.786006 0.000000 1.784150 2.094126 2.169681 3.032857 2.960550 2.106983 0.982246 0.000000 4.286212 4.822216 3.762722 6.226759 0.962248 1.535141 3.159188 3.393622 0.000000 3.098966 3.003655 3.415617 3.117079 3.138755 2.218474 0.962990 1.530659 3.725247 0.000000 2.762993 1.809519 3.329855 0.980173 5.384770 4.754670 3.816656 3.237270 6.134821 3.385758 0.000000 3.161723 2.247865 3.738490 1.534245 6.172748 5.584621 4.664211 3.990373 6.899233 4.308887 0.961947 0.000000 3.563212 3.203612 4.482973 1.812328 6.058863 5.146131 3.471758 3.197544 6.541136 3.247886 2.782455 3.183444 0.000000 3.113126 2.958827 4.085251 2.165233 5.984725 5.103281 3.486805 3.026046 6.377335 3.518656 3.017723 3.293518 0.979756 0.000000 3.508548 3.258249 4.341524 2.182367 5.402847 4.452677 2.713102 2.666510 5.857604 2.471962 3.065920 3.689012 0.962937 1.526431 0.000000 2.758527 3.078594 3.651161 3.398500 6.009817 5.263801 3.974077 3.268237 6.220737 4.381041 3.930931 4.022710 2.785834 1.813713 3.110357 0.000000 3.164839 3.649237 3.974207 4.029700 5.895031 5.130783 3.831980 3.277796 5.975793 4.380228 4.621625 4.842326 3.139096 2.224952 3.234191 0.962152 0.000000 1.806077 2.251597 2.678127 3.096585 5.206803 4.525701 3.436369 2.594124 5.464860 3.873680 3.438439 3.609726 2.953811 2.107175 3.143065 0.975902 1.530437 0.000000 2.708283 3.154884 1.729851 5.140313 2.734412 2.999566 3.916383 3.336470 3.135060 4.299100 4.677367 5.113785 6.090455 5.764603 5.823606 5.300117 5.504352 4.333451 0.000000 3.108794 3.279012 2.180783 5.147817 3.135554 3.444078 4.362207 3.804749 3.712636 4.552589 4.530850 4.930022 6.337759 6.112708 6.117266 5.824777 6.140774 4.850291 0.962176 0.000000 2.946626 3.391378 2.094030 5.198538 1.755281 2.133396 3.358822 3.000206 2.209166 3.759481 4.831045 5.422330 6.012109 5.772443 5.597207 5.481073 5.564007 4.549661 0.983837 1.539444 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:-.0377,-.9446,.4467;.3673,-1.0916,-.4329;-.9746,-1.245,.3931;1.9987,-.3042,-1.4805;-3.2086,1.1204,-.178;-2.274,1.4174,-.1557;-.5172,1.7256,-.0625;-.2869,.8015,.1783;-3.5847,1.4538,.6426;-.2515,1.7952,-.9854;1.4377,-.9966,-1.8888;1.9717,-1.7952,-1.8413;2.8406,.9442,-.472;2.7168,.505,.395;2.1621,1.6274,-.4782;2.2278,-.3646,1.9097;1.9915,.3627,2.4936;1.3768,-.6573,1.5323;-2.6775,-1.5241,.2711;-2.7909,-1.9613,-.5784;-2.9433,-.5912,.1068; 1.6096838 0.6946795 0.6643528 -19.12528 -19.12452 -19.12428 -19.12372 -19.12350 -19.12327 -19.11525 -1.02906 -1.02310 -1.01406 -1.01300 -1.00985 -1.00410 -0.99178 -0.54435 -0.53533 -0.53151 -0.52978 -0.52761 -0.52709 -0.52179 -0.42904 -0.42272 -0.41140 -0.40509 -0.40084 -0.39134 -0.38025 -0.32791 -0.32603 -0.32537 -0.32355 -0.32148 -0.31968 -0.31577 0.00446 0.03815 0.05339 0.05772 0.07966 0.08694 0.10782 0.11773 0.12248 0.13087 0.13974 0.14269 0.15004 0.15555 0.16434 0.17430 0.18334 0.19324 0.19475 0.19680 0.20122 0.20685 0.20983 0.23113 0.23236 0.23912 0.25095 0.25330 0.26522 0.27114 0.27410 0.28256 0.29307 0.29716 0.32501 0.37576 0.38218 0.39068 0.39784 0.42206 0.45894 0.48213 0.49325 0.52121 0.52385 0.53085 0.53543 0.55078 0.57002 0.58020 0.59693 0.62461 0.63184 0.63949 0.66028 0.68537 0.91394 0.92240 0.94903 0.95376 0.97444 0.97656 0.98951 0.99506 1.00565 1.01545 1.02714 1.04265 1.06081 1.06893 1.07051 1.08316 1.10356 1.10878 1.11312 1.14461 1.17300 1.20762 1.22357 1.23570 1.25971 1.26962 1.28687 1.29927 1.31329 1.31682 1.34032 1.36161 1.36638 1.39082 1.40562 1.42951 1.43678 1.44710 1.45349 1.47981 1.51663 1.53982 1.56494 1.59682 1.60703 1.61360 1.62682 1.64891 1.68961 1.70909 1.72354 1.73731 1.75467 1.76854 1.79317 1.86040 2.01831 2.02332 2.02864 2.03509 2.06270 2.07737 2.26547 2.28241 2.29869 2.33371 2.36212 2.38971 2.42042 2.46134 2.60030 2.61815 2.62376 2.63755 2.65019 2.66848 2.71268 2.72312 2.74104 2.74996 2.77344 2.78178 2.81587 2.87382 3.07188 3.08748 3.09383 3.09599 3.10636 3.11216 3.12008 3.13319 3.13524 3.14535 3.15632 3.16995 3.21052 3.22393 3.28734 3.29801 3.31982 3.33077 3.33766 3.35677 3.37044 3.67602 3.68737 3.71792 3.72713 3.73368 3.75766 3.79508 3.89196 3.90260 3.90696 3.92550 3.92939 3.93986 3.98327 5.00211 5.00351 5.00963 5.01582 5.03886 5.07062 5.09206 5.34213 5.36760 5.39675 5.41326 5.42416 5.43733 5.50717 5.64027 5.66109 5.66749 5.69065 5.69277 5.71312 5.75749 49.87408 49.88297 49.89157 49.90116 49.91904 49.93670 49.98743 1-A. -1.5330 0.8938 -0.5036 1.8446 -61.4175 -45.6704 -49.2374 -2.0199 -1.5977 9.4857 -9.3091 6.4380 2.8711 -2.0199 -1.5977 9.4857 -41.6630 -10.9107 19.9951 6.7505 -5.6239 4.5401 -7.2985 15.2192 -19.9767 -4.3432 -1611.3011 -425.4869 -381.9591 -76.4789 -65.0346 -10.2340 29.9009 15.5940 23.9199 -293.0162 -303.5262 -119.3515 120.5213 -9.0581 13.6120 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:.1874,.9334,-.8391;1.0377,.7747,-.376;-.244,1.697,-.3962;2.3024,-.8901,.0504;-2.1769,1.032,2.2898;-1.8743,.2415,1.7889;-1.1756,-.9957,.6955;-.6998,-.3802,.0966;-3.1409,.9894,2.2768;-.4767,-1.5201,1.1068;2.4833,.0075,.4107;3.313,.2828,.0023;1.7354,-2.429,-.6861;1.1607,-2.0671,-1.3971;1.1233,-2.8349,-.0592;.1753,-1.1854,-2.6324;-.6982,-1.5947,-2.6687;.051,-.3719,-2.1032;-1.1925,2.9176,.5194;-.5942,3.502,1.001;-1.5722,2.3177,1.2009; 0.000000 0.981179 0.000000 0.982534 1.579197 0.000000 2.930793 2.133688 3.657382 0.000000 3.922958 4.184092 3.375305 5.364108 0.000000 3.411052 3.667500 3.090389 4.663393 0.983575 0.000000 2.816737 3.030012 3.051251 3.538867 2.766979 1.792866 0.000000 1.840643 2.139113 2.182909 3.045504 2.997725 2.151679 0.981815 0.000000 4.559517 4.954207 4.004645 6.174040 0.965003 1.549779 3.209945 3.547972 0.000000 3.201106 3.123807 3.558445 3.039171 3.286820 2.349768 0.965656 1.539363 3.842410 0.000000 2.773214 1.815846 3.308129 0.983981 5.128209 4.576313 3.804617 3.221960 6.006522 3.402956 0.000000 3.301666 2.358430 3.848543 1.548968 5.994487 5.486506 4.718343 4.068290 6.879397 4.339677 0.964898 0.000000 3.704804 3.293401 4.585411 1.797833 6.011713 5.127048 3.526584 3.277246 6.651498 2.989005 2.774702 3.211946 0.000000 3.203368 3.022135 4.140448 2.187249 5.859784 4.968982 3.314327 2.921991 6.429859 3.041354 3.053109 3.480333 0.983271 0.000000 3.960295 3.624429 4.745594 2.276986 5.600126 4.675927 3.039164 3.061560 6.185845 2.376577 3.185868 3.810351 0.965646 1.543018 0.000000 2.775891 3.110810 3.672207 3.436473 5.888840 5.077887 3.596668 2.976888 6.310913 3.810404 4.001354 4.352316 2.787258 1.809544 3.200166 0.000000 3.243874 3.726049 4.025640 4.110142 5.802807 4.962306 3.450249 3.020227 6.091133 3.782698 4.708680 5.171916 3.247943 2.301193 3.415428 0.965305 0.000000 1.822151 2.295928 2.698370 3.158356 5.121786 4.385304 3.118673 2.324370 5.587956 3.449755 3.518503 3.937316 3.012841 2.145628 3.375500 0.978475 1.541523 0.000000 2.772490 3.219892 1.796605 5.189659 2.767487 3.039413 3.917338 3.361100 3.256182 4.533263 4.689563 5.244936 6.213865 5.835895 6.228037 5.351638 5.547004 4.386920 0.000000 3.254931 3.463748 2.309273 5.346405 3.204213 3.590296 4.545418 3.987525 3.798224 5.024562 4.693707 5.160147 6.591665 6.312300 6.650518 5.980467 6.281215 5.005917 0.965077 0.000000 3.028848 3.417473 2.167930 5.160015 1.790058 2.178858 3.375095 3.042854 2.320037 3.992134 4.733764 5.426145 6.085380 5.783102 5.949941 5.479048 5.571720 4.559099 0.984163 1.548919 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:-.0691,-1,.714;.3101,-1.2785,-.147;-1.0308,-1.1985,.6832;1.921,-.6859,-1.4146;-3.0526,1.164,-.6298;-2.1213,1.4461,-.4862;-.3803,1.6717,-.1224;-.2036,.7663,.214;-3.5885,1.7782,-.1134;.1698,1.7468,-.9125;1.2751,-1.3783,-1.682;1.7871,-2.194,-1.7416;2.9344,.6269,-.7205;2.708,.5217,.2305;2.5287,1.4646,-.9777;2.1598,.1408,1.9124;1.9245,.9699,2.3473;1.3053,-.2597,1.6538;-2.8222,-1.3055,.5981;-3.079,-1.9849,-.0374;-2.9923,-.4491,.144; 1.5784251 0.6931936 0.6715247 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= 2.77D-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 -6.03136557e-01 3.51656467e-01 -1.98125459e-01 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 -0.000924510 -0.000831761 -0.001975600 0.001331624 0.000277463 0.000186826 0.000489649 0.000015304 -0.000395027 -0.000802471 -0.002413557 -0.000845956 0.000451082 0.001815324 0.001506985 0.001305358 -0.002644989 -0.000904175 -0.002130166 -0.000808567 0.000176788 0.000847824 0.001259002 -0.002188730 -0.003637852 0.000321359 0.000088986 0.001974232 -0.002088324 0.001900289 -0.000792985 0.001111159 0.002432639 0.003042719 0.001714400 -0.001407759 0.003180149 -0.000675739 0.000321141 -0.000789484 0.001112838 -0.002459382 -0.002551675 -0.001094446 0.002966507 0.002617520 -0.001003705 -0.001541041 -0.002995873 -0.001856744 -0.001269996 -0.000524489 0.002937422 0.002527156 -0.001303448 0.001188043 -0.002062183 0.002193832 0.002500779 0.001534774 -0.000981036 -0.000835261 0.001407759 0.003637852 0.001731016 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.356850021914 -535.356850418854 -0.000000396940 -535.356850420955 -0.000000002101 -535.356850422789 -0.000000001834 -535.356850422983 -0.000000000194 -535.356850422993 -0.000000000010 -535.356850423 6 5.335006426830e+02 -2.016052634463e+03 5.719365758359e+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) PT9366.500S Mon Apr 24 20:01:22 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 -0.908027 0.406667 0.484299 0.406442 -0.734105 0.413941 -0.719094 0.431376 0.316260 0.308464 -0.734069 0.319588 -0.707510 0.406113 0.303630 -0.698090 0.309961 0.389950 -0.719398 0.307488 0.416113 -0.00000 -19.12635 -19.12553 -19.12455 -19.12398 -19.12324 -19.12297 -19.11696 -1.02620 -1.02020 -1.01196 -1.01130 -1.00848 -1.00231 -0.99280 -0.54508 -0.53861 -0.53151 -0.52926 -0.52864 -0.52567 -0.52048 -0.42948 -0.42291 -0.40877 -0.40341 -0.39807 -0.38477 -0.37738 -0.32863 -0.32592 -0.32472 -0.32377 -0.32238 -0.32031 -0.31662 0.00414 0.03717 0.05303 0.05658 0.07751 0.08760 0.10704 0.11546 0.12339 0.13248 0.14034 0.14328 0.15164 0.15481 0.16178 0.16984 0.18194 0.18773 0.19144 0.19615 0.20583 0.21078 0.21294 0.23193 0.23559 0.24281 0.24612 0.25573 0.26237 0.26732 0.27381 0.28026 0.28860 0.29100 0.30054 0.34965 0.36165 0.37543 0.39704 0.41180 0.43769 0.49151 0.49960 0.50398 0.51717 0.52529 0.53642 0.55875 0.56606 0.57689 0.59909 0.60674 0.62334 0.63234 0.65415 0.67723 0.91897 0.92497 0.94746 0.96107 0.97040 0.97539 0.98446 0.98921 1.00490 1.01681 1.02778 1.04591 1.05339 1.06331 1.07827 1.08363 1.09179 1.09859 1.10876 1.13724 1.16191 1.22339 1.22613 1.24539 1.26580 1.27124 1.27934 1.29184 1.31177 1.31522 1.33088 1.35271 1.36023 1.38383 1.39454 1.41445 1.42085 1.43935 1.46481 1.47557 1.49538 1.53326 1.57676 1.58268 1.61016 1.61475 1.63359 1.65501 1.67358 1.70525 1.72951 1.74950 1.75792 1.76874 1.78732 1.84910 2.01635 2.02301 2.02542 2.03645 2.04787 2.08180 2.23474 2.24723 2.28458 2.30473 2.32417 2.37058 2.39197 2.46172 2.56959 2.57634 2.58649 2.60757 2.61880 2.64022 2.70763 2.71461 2.72431 2.72847 2.74626 2.76110 2.81790 2.83820 3.06862 3.07896 3.07910 3.08743 3.09212 3.10159 3.10977 3.12214 3.13962 3.14224 3.15082 3.16070 3.20117 3.21904 3.28319 3.29639 3.31058 3.31843 3.33056 3.35170 3.35349 3.67073 3.69378 3.71098 3.71823 3.72078 3.73722 3.79550 3.89067 3.89590 3.90050 3.91452 3.92113 3.93058 3.96098 4.99277 4.99529 5.00168 5.00661 5.02084 5.04344 5.06645 5.33331 5.35781 5.38860 5.41012 5.41442 5.42856 5.49539 5.62972 5.64892 5.65507 5.66994 5.67781 5.72202 5.74306 49.86484 49.87608 49.88622 49.88977 49.91473 49.92297 49.96661 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 -0.887888 0.415001 0.472528 0.418226 -0.732596 0.408867 -0.694998 0.402175 0.319909 0.310271 -0.752071 0.326243 -0.726815 0.416987 0.311723 -0.703778 0.309782 0.389219 -0.728736 0.313472 0.412477 -0.00000 -3.71256645e-01 7.32996839e-01 -5.65904691e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9436 1.8631 -1.4384 2.5358 -55.8684 -37.0198 -54.0954 0.7271 -2.5610 7.0355 -6.8739 11.9748 -5.1009 0.7271 -2.5610 7.0355 -62.1887 -12.4041 7.8548 2.7600 6.7710 -6.9242 8.0812 16.9859 -16.1771 -4.7331 -1510.9474 -370.7554 -410.4781 -66.8928 -12.3719 -5.2723 27.5903 -10.5417 26.3897 -186.2252 -354.7595 -118.1162 81.9731 -13.9092 17.0990 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3568504 3.948E-9 3.262E-5 4.6119645,2.5806047,-7.1925692,7.0874694,1.0343646,-0.1617617 C01 [X(H14O7)] -0.3642806 -0.3938871 0.84114 -0.000045258 -0.000041132 -0.000093669 0.000047437 0.000019659 -0.000019230 0.000010023 0.000019735 0.000048725 0.000041465 0.000004588 -0.000002981 -0.000003322 0.000032210 0.000011221 0.000050151 -0.000037360 -0.000002674 -0.000052312 -0.000021009 -0.000063370 -0.000002087 0.000041441 -0.000015583 -0.000015381 0.000000453 -0.000002480 -0.000019490 0.000014062 0.000048476 -0.000033341 -0.000014362 0.000003724 0.000019400 -0.000000201 -0.000015855 -0.000060237 0.000016299 0.000033219 0.000004000 0.000002444 -0.000038407 0.000012544 -0.000042375 -0.000002116 -0.000031173 -0.000018872 -0.000009803 -0.000013181 0.000027458 -0.000027465 0.000056773 -0.000008859 0.000097445 0.000001964 -0.000015432 -0.000005195 0.000022766 -0.000002064 0.000018647 0.000009259 0.000023317 0.000037372 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:.1874,.9334,-.8391;1.0377,.7747,-.376;-.244,1.697,-.3962;2.3024,-.8901,.0504;-2.1769,1.032,2.2898;-1.8743,.2415,1.7889;-1.1756,-.9957,.6955;-.6998,-.3802,.0966;-3.1409,.9894,2.2768;-.4767,-1.5201,1.1068;2.4833,.0075,.4107;3.313,.2828,.0023;1.7354,-2.429,-.6861;1.1607,-2.0671,-1.3971;1.1233,-2.8349,-.0592;.1753,-1.1854,-2.6324;-.6982,-1.5947,-2.6687;.051,-.3719,-2.1032;-1.1925,2.9176,.5194;-.5942,3.502,1.001;-1.5722,2.3177,1.2009; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF111 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:.1874,.9334,-.8391;1.0377,.7747,-.376;-.244,1.697,-.3962;2.3024,-.8901,.0504;-2.1769,1.032,2.2898;-1.8743,.2415,1.7889;-1.1756,-.9957,.6955;-.6998,-.3802,.0966;-3.1409,.9894,2.2768;-.4767,-1.5201,1.1068;2.4833,.0075,.4107;3.313,.2828,.0023;1.7354,-2.429,-.6861;1.1607,-2.0671,-1.3971;1.1233,-2.8349,-.0592;.1753,-1.1854,-2.6324;-.6982,-1.5947,-2.6687;.051,-.3719,-2.1032;-1.1925,2.9176,.5194;-.5942,3.502,1.001;-1.5722,2.3177,1.2009; Optimization 7H2O-solo/ CONF111 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/CONF111/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 1 1 1 1 2 3 4 4 5 5 5 6 7 7 11 13 13 14 16 16 19 19 2 3 8 18 11 19 11 13 6 9 21 7 8 10 12 14 15 16 17 18 20 21 0.9812 0.9825 1.8406 1.8222 1.8158 1.7966 0.984 1.7978 0.9836 0.965 1.7901 1.7929 0.9818 0.9657 0.9649 0.9833 0.9656 1.8095 0.9653 0.9785 0.9651 0.9842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 8 1 6 6 9 6 6 8 2 2 4 4 4 14 14 14 17 1 3 3 20 1 1 1 1 1 1 2 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 18 19 19 19 3 8 18 8 18 18 11 9 21 21 8 10 10 4 12 12 14 15 15 17 18 18 16 20 21 21 107.0641 93.5734 106.0457 96.5367 146.7836 78.7773 164.3181 105.3705 99.4094 111.1588 97.3666 113.389 104.4506 94.6083 112.3738 105.2685 99.5247 107.0834 104.6915 108.1669 96.0277 104.9416 164.0118 109.7812 98.1865 105.2359 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 11 5 1 13 5 1 11 5 1 13 5 3 4 6 8 14 21 3 4 6 8 14 21 19 13 7 7 16 19 19 13 7 7 16 19 6 1 3 5 2 2 6 1 3 5 2 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.0307 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.5208 170.1076 172.9188 172.7572 172.5677 182.3712 181.2979 179.8035 183.1019 177.7588 176.043 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 3 8 18 2 2 3 3 18 18 2 2 8 8 18 18 2 3 8 1 1 9 9 21 21 6 6 9 9 2 2 12 12 4 4 15 15 14 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 16 16 2 2 2 7 7 7 7 7 7 19 19 19 19 19 19 18 18 18 11 11 7 7 7 7 19 19 19 19 13 13 13 13 16 16 16 16 18 18 11 11 11 6 10 6 10 6 10 20 21 20 21 20 21 16 16 16 4 12 8 10 8 10 3 20 3 20 14 15 14 15 17 18 17 18 1 1 140.7245 42.7645 -36.5775 99.175 -15.8839 -8.191 -123.2499 -155.0336 89.9076 26.1482 -82.6369 120.3321 11.547 -167.4592 83.7556 15.5413 -159.7469 -74.9773 13.5017 122.0971 120.6664 -131.5403 7.0921 114.8854 -11.12 -123.0668 -120.6294 127.4238 20.0749 -87.5114 -93.2642 159.1495 -132.797 -25.4176 -23.4231 83.9564 13.5574 124.2081 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00023 0.00027 0.00063 0.00165 0.00182 0.00217 0.00252 0.00335 0.00394 0.00430 0.00517 0.00597 0.00676 0.00807 0.00896 0.00952 0.01046 0.01092 0.01126 0.01171 0.01209 0.01216 0.01265 0.01387 0.01434 0.01602 0.01673 0.01921 0.01947 0.02032 0.02052 0.02165 0.02243 0.02510 0.04375 0.05342 0.05773 0.06135 0.06467 0.06744 0.07861 0.09917 0.43263 0.43665 0.44141 0.44697 0.45924 0.46380 0.46676 0.47384 0.52539 0.52669 0.52707 0.52710 0.52745 0.52782 Angle between quadratic step and forces= 69.01 degrees. 1 2 3 0.01175782 0.00010523 0.00000001 0.00006594 0.00001876 0.00001876 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 1.85416 1.85672 3.47831 3.44337 3.43145 3.39509 1.85945 3.39741 1.85869 1.82359 3.38272 3.38803 1.85536 1.82483 1.82339 1.85811 1.82481 3.41954 1.82416 1.84905 1.82373 1.85980 1.86862 1.63316 1.85085 1.68488 2.56186 1.37492 2.86789 1.83906 1.73502 1.94009 1.69937 1.97901 1.82301 1.65123 1.96129 1.83728 1.73703 1.86896 1.82721 1.88787 1.67600 1.83158 2.86255 1.91604 1.71368 1.83671 3.00250 2.99360 2.96894 3.01800 3.01518 3.01188 3.18298 3.16425 3.13816 3.19573 3.10248 3.07253 2.45611 0.74638 -0.63840 1.73093 -0.27723 -0.14296 -2.15112 -2.70585 1.56918 0.45637 -1.44229 2.10019 0.20153 -2.92272 1.46181 0.27125 -2.78811 -1.30860 0.23565 2.13100 2.10603 -2.29581 0.12378 2.00513 -0.19408 -2.14792 -2.10538 2.22397 0.35037 -1.52736 -1.62777 2.77768 -2.31774 -0.44362 -0.40881 1.46532 0.23662 2.16784 0.00002 0.00004 0.00000 -0.00004 -0.00001 0.00001 -0.00000 0.00002 0.00003 0.00002 -0.00000 -0.00001 0.00003 0.00000 0.00003 0.00003 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00006 -0.00003 -0.00002 0.00004 -0.00000 0.00003 0.00000 -0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00004 -0.00002 0.00000 0.00004 -0.00000 0.00003 -0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00005 -0.00002 -0.00007 0.00001 0.00001 -0.00000 -0.00001 0.00003 -0.00000 0.00003 -0.00005 -0.00001 -0.00003 -0.00004 0.00003 0.00002 -0.00002 -0.00003 0.00003 0.00002 -0.00004 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00026 0.00041 0.00175 -0.00102 -0.00087 -0.00012 0.00136 0.00032 0.00005 0.00100 -0.00313 0.00006 0.00003 0.00005 -0.00001 -0.00004 -0.00117 -0.00002 -0.00013 0.00001 -0.00004 -0.00105 0.00465 -0.00793 -0.00501 0.00844 -0.00368 0.00253 -0.00058 -0.00460 -0.00330 0.00270 -0.00704 0.00020 0.00209 -0.00020 0.00018 -0.00151 0.00372 0.00049 0.00671 -0.00024 -0.00003 0.00377 -0.00077 0.00486 0.00006 0.00178 -0.00171 0.00342 0.00172 -0.00263 -0.00020 -0.00258 0.00090 0.00213 -0.00328 -0.00257 -0.00294 -0.01301 -0.00912 -0.00652 0.00738 0.01338 0.00824 0.01424 -0.00155 0.00445 -0.01150 -0.01354 -0.00787 -0.00990 -0.02322 -0.02526 -0.00261 0.00983 -0.00804 0.00260 0.00372 -0.01455 -0.01384 -0.00908 -0.00838 0.01358 0.01247 0.01785 0.01674 0.00514 0.00456 0.00485 0.00427 -0.00870 -0.00761 -0.00555 -0.00446 0.00950 0.01650 0.00016 0.00025 0.00040 0.00175 -0.00102 -0.00088 -0.00012 0.00136 0.00033 0.00005 0.00101 -0.00312 0.00006 0.00003 0.00005 -0.00001 -0.00004 -0.00117 -0.00002 -0.00013 0.00001 -0.00003 -0.00104 0.00464 -0.00793 -0.00498 0.00838 -0.00358 0.00252 -0.00060 -0.00461 -0.00331 0.00268 -0.00703 0.00023 0.00208 -0.00019 0.00017 -0.00151 0.00372 0.00050 0.00671 -0.00025 -0.00003 0.00376 -0.00077 0.00482 0.00008 0.00178 -0.00172 0.00342 0.00167 -0.00263 -0.00023 -0.00256 0.00089 0.00215 -0.00329 -0.00259 -0.00296 -0.01297 -0.00910 -0.00656 0.00738 0.01338 0.00824 0.01425 -0.00157 0.00443 -0.01149 -0.01353 -0.00786 -0.00990 -0.02325 -0.02529 -0.00261 0.00986 -0.00807 0.00261 0.00372 -0.01454 -0.01385 -0.00910 -0.00840 0.01357 0.01247 0.01783 0.01673 0.00515 0.00456 0.00486 0.00427 -0.00869 -0.00760 -0.00555 -0.00446 0.00950 0.01650 1.85432 1.85697 3.47871 3.44511 3.43043 3.39421 1.85933 3.39877 1.85902 1.82364 3.38373 3.38491 1.85542 1.82486 1.82344 1.85810 1.82476 3.41837 1.82415 1.84892 1.82374 1.85977 1.86759 1.63780 1.84292 1.67990 2.57024 1.37134 2.87041 1.83846 1.73041 1.93678 1.70205 1.97198 1.82323 1.65330 1.96110 1.83746 1.73552 1.87268 1.82771 1.89457 1.67575 1.83155 2.86630 1.91527 1.71850 1.83679 3.00428 2.99189 2.97235 3.01967 3.01255 3.01165 3.18042 3.16514 3.14031 3.19244 3.09989 3.06957 2.44314 0.73729 -0.64495 1.73831 -0.26384 -0.13472 -2.13687 -2.70742 1.57362 0.44488 -1.45581 2.09233 0.19164 -2.94597 1.43652 0.26864 -2.77825 -1.31667 0.23826 2.13472 2.09148 -2.30966 0.11468 1.99673 -0.18051 -2.13545 -2.08755 2.24070 0.35552 -1.52280 -1.62291 2.78195 -2.32643 -0.45122 -0.41436 1.46086 0.24613 2.18434 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000023 0.043366 0.011766 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.917327e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 375.2674760465 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) -0.0173997060 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.981179 0.000000 0.982534 1.579197 0.000000 2.930793 2.133688 3.657382 0.000000 3.922958 4.184092 3.375305 5.364108 0.000000 3.411052 3.667500 3.090389 4.663393 0.983575 0.000000 2.816737 3.030012 3.051251 3.538867 2.766979 1.792866 0.000000 1.840643 2.139113 2.182909 3.045504 2.997725 2.151679 0.981815 0.000000 4.559517 4.954207 4.004645 6.174040 0.965003 1.549779 3.209945 3.547972 0.000000 3.201106 3.123807 3.558445 3.039171 3.286820 2.349768 0.965656 1.539363 3.842410 0.000000 2.773214 1.815846 3.308129 0.983981 5.128209 4.576313 3.804617 3.221960 6.006522 3.402956 0.000000 3.301666 2.358430 3.848543 1.548968 5.994487 5.486506 4.718343 4.068290 6.879397 4.339677 0.964898 0.000000 3.704804 3.293401 4.585411 1.797833 6.011713 5.127048 3.526584 3.277246 6.651498 2.989005 2.774702 3.211946 0.000000 3.203368 3.022135 4.140448 2.187249 5.859784 4.968982 3.314327 2.921991 6.429859 3.041354 3.053109 3.480333 0.983271 0.000000 3.960295 3.624429 4.745594 2.276986 5.600126 4.675927 3.039164 3.061560 6.185845 2.376577 3.185868 3.810351 0.965646 1.543018 0.000000 2.775891 3.110810 3.672207 3.436473 5.888840 5.077887 3.596668 2.976888 6.310913 3.810404 4.001354 4.352316 2.787258 1.809544 3.200166 0.000000 3.243874 3.726049 4.025640 4.110142 5.802807 4.962306 3.450249 3.020227 6.091133 3.782698 4.708680 5.171916 3.247943 2.301193 3.415428 0.965305 0.000000 1.822151 2.295928 2.698370 3.158356 5.121786 4.385304 3.118673 2.324370 5.587956 3.449755 3.518503 3.937316 3.012841 2.145628 3.375500 0.978475 1.541523 0.000000 2.772490 3.219892 1.796605 5.189659 2.767487 3.039413 3.917338 3.361100 3.256182 4.533263 4.689563 5.244936 6.213865 5.835895 6.228037 5.351638 5.547004 4.386920 0.000000 3.254931 3.463748 2.309273 5.346405 3.204213 3.590296 4.545418 3.987525 3.798224 5.024562 4.693707 5.160147 6.591665 6.312300 6.650518 5.980467 6.281215 5.005917 0.965077 0.000000 3.028848 3.417473 2.167930 5.160015 1.790058 2.178858 3.375095 3.042854 2.320037 3.992134 4.733764 5.426145 6.085380 5.783102 5.949941 5.479048 5.571720 4.559099 0.984163 1.548919 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:-.0691,-1,.714;.3101,-1.2785,-.147;-1.0308,-1.1985,.6832;1.921,-.6859,-1.4146;-3.0526,1.164,-.6298;-2.1213,1.4461,-.4862;-.3803,1.6717,-.1224;-.2036,.7663,.214;-3.5885,1.7782,-.1134;.1698,1.7468,-.9125;1.2751,-1.3783,-1.682;1.7871,-2.194,-1.7416;2.9344,.6269,-.7205;2.708,.5217,.2305;2.5287,1.4646,-.9777;2.1598,.1408,1.9124;1.9245,.9699,2.3473;1.3053,-.2597,1.6538;-2.8222,-1.3055,.5981;-3.079,-1.9849,-.0374;-2.9923,-.4491,.144; 1.5784251 0.6931936 0.6715247 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= 2.77D-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 -535.356850422990 -535.356850423 1 5.335006437485e+02 -2.016052643345e+03 5.719365836523e+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. 6399 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068056. 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= 2.94D+01 1.55D+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= 1.14D+00 1.35D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.16D-02 1.56D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.35D-05 5.57D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.45D-08 2.43D-05. 33 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.28D-11 8.24D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.99D-14 2.87D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 351 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.380 1.942 75.522 -0.611 -0.290 72.695 70.500 1.097 71.201 -0.934 0.479 67.439 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1651.100S Mon Apr 24 20:04:50 2023 -19.12635 -19.12553 -19.12455 -19.12398 -19.12324 -19.12297 -19.11696 -1.02620 -1.02020 -1.01196 -1.01130 -1.00848 -1.00231 -0.99280 -0.54508 -0.53861 -0.53151 -0.52926 -0.52864 -0.52567 -0.52048 -0.42948 -0.42291 -0.40877 -0.40341 -0.39807 -0.38477 -0.37738 -0.32863 -0.32592 -0.32472 -0.32377 -0.32238 -0.32031 -0.31662 0.00414 0.03717 0.05303 0.05658 0.07751 0.08760 0.10704 0.11546 0.12339 0.13248 0.14034 0.14328 0.15164 0.15481 0.16178 0.16984 0.18194 0.18773 0.19144 0.19615 0.20583 0.21078 0.21294 0.23193 0.23559 0.24281 0.24612 0.25573 0.26237 0.26732 0.27381 0.28026 0.28860 0.29100 0.30054 0.34965 0.36165 0.37543 0.39704 0.41180 0.43769 0.49151 0.49960 0.50398 0.51717 0.52529 0.53642 0.55875 0.56606 0.57689 0.59909 0.60674 0.62334 0.63234 0.65415 0.67723 0.91897 0.92497 0.94746 0.96107 0.97040 0.97539 0.98446 0.98921 1.00490 1.01681 1.02778 1.04591 1.05339 1.06331 1.07827 1.08363 1.09179 1.09859 1.10876 1.13724 1.16191 1.22339 1.22613 1.24539 1.26580 1.27124 1.27934 1.29184 1.31177 1.31522 1.33088 1.35271 1.36023 1.38383 1.39454 1.41445 1.42085 1.43935 1.46481 1.47557 1.49538 1.53326 1.57676 1.58268 1.61016 1.61475 1.63359 1.65501 1.67358 1.70525 1.72951 1.74950 1.75792 1.76874 1.78732 1.84910 2.01635 2.02301 2.02542 2.03645 2.04787 2.08180 2.23474 2.24723 2.28458 2.30473 2.32417 2.37058 2.39197 2.46172 2.56959 2.57634 2.58649 2.60757 2.61880 2.64022 2.70763 2.71461 2.72431 2.72847 2.74626 2.76110 2.81790 2.83820 3.06862 3.07896 3.07910 3.08743 3.09212 3.10159 3.10977 3.12214 3.13962 3.14224 3.15082 3.16070 3.20117 3.21904 3.28319 3.29639 3.31058 3.31843 3.33056 3.35170 3.35349 3.67073 3.69378 3.71098 3.71823 3.72078 3.73722 3.79550 3.89067 3.89590 3.90050 3.91452 3.92113 3.93058 3.96098 4.99277 4.99529 5.00168 5.00661 5.02084 5.04344 5.06645 5.33331 5.35781 5.38860 5.41012 5.41442 5.42856 5.49539 5.62972 5.64892 5.65507 5.66994 5.67781 5.72202 5.74306 49.86484 49.87608 49.88622 49.88977 49.91473 49.92297 49.96661 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 -0.887888 0.415001 0.472528 0.418226 -0.732596 0.408867 -0.694998 0.402175 0.319909 0.310271 -0.752071 0.326243 -0.726815 0.416987 0.311723 -0.703778 0.309782 0.389219 -0.728736 0.313472 0.412477 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 -0.000359 -0.003820 0.017448 -0.007601 0.001895 -0.004777 -0.002787 -0.00000 -3.71256611e-01 7.32996847e-01 -5.65904707e-01 7.63797196e+01 1.94219765e+00 7.55215706e+01 -6.11496700e-01 -2.89646892e-01 7.26951156e+01 -12.3778 -6.8332 -2.9850 0.0008 0.0011 0.0012 21.8539 40.9346 47.3230 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 20.4775 40.4574 47.2451 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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:.1874,.9334,-.8391;1.0377,.7747,-.376;-.244,1.697,-.3962;2.3024,-.8901,.0504;-2.1769,1.032,2.2898;-1.8743,.2415,1.7889;-1.1756,-.9957,.6955;-.6998,-.3802,.0966;-3.1409,.9894,2.2768;-.4767,-1.5201,1.1068;2.4833,.0075,.4107;3.313,.2828,.0023;1.7354,-2.429,-.6861;1.1607,-2.0671,-1.3971;1.1233,-2.8349,-.0592;.1753,-1.1854,-2.6324;-.6982,-1.5947,-2.6687;.051,-.3719,-2.1032;-1.1925,2.9176,.5194;-.5942,3.502,1.001;-1.5722,2.3177,1.2009; 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:.1874,.9334,-.8391;1.0377,.7747,-.376;-.244,1.697,-.3962;2.3024,-.8901,.0504;-2.1769,1.032,2.2898;-1.8743,.2415,1.7889;-1.1756,-.9957,.6955;-.6998,-.3802,.0966;-3.1409,.9894,2.2768;-.4767,-1.5201,1.1068;2.4833,.0075,.4107;3.313,.2828,.0023;1.7354,-2.429,-.6861;1.1607,-2.0671,-1.3971;1.1233,-2.8349,-.0592;.1753,-1.1854,-2.6324;-.6982,-1.5947,-2.6687;.051,-.3719,-2.1032;-1.1925,2.9176,.5194;-.5942,3.502,1.001;-1.5722,2.3177,1.2009; 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/ CONF111 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 35 375.2674760465 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) -0.0173997060 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981179 0.000000 0.982534 1.579197 0.000000 2.930793 2.133688 3.657382 0.000000 3.922958 4.184092 3.375305 5.364108 0.000000 3.411052 3.667500 3.090389 4.663393 0.983575 0.000000 2.816737 3.030012 3.051251 3.538867 2.766979 1.792866 0.000000 1.840643 2.139113 2.182909 3.045504 2.997725 2.151679 0.981815 0.000000 4.559517 4.954207 4.004645 6.174040 0.965003 1.549779 3.209945 3.547972 0.000000 3.201106 3.123807 3.558445 3.039171 3.286820 2.349768 0.965656 1.539363 3.842410 0.000000 2.773214 1.815846 3.308129 0.983981 5.128209 4.576313 3.804617 3.221960 6.006522 3.402956 0.000000 3.301666 2.358430 3.848543 1.548968 5.994487 5.486506 4.718343 4.068290 6.879397 4.339677 0.964898 0.000000 3.704804 3.293401 4.585411 1.797833 6.011713 5.127048 3.526584 3.277246 6.651498 2.989005 2.774702 3.211946 0.000000 3.203368 3.022135 4.140448 2.187249 5.859784 4.968982 3.314327 2.921991 6.429859 3.041354 3.053109 3.480333 0.983271 0.000000 3.960295 3.624429 4.745594 2.276986 5.600126 4.675927 3.039164 3.061560 6.185845 2.376577 3.185868 3.810351 0.965646 1.543018 0.000000 2.775891 3.110810 3.672207 3.436473 5.888840 5.077887 3.596668 2.976888 6.310913 3.810404 4.001354 4.352316 2.787258 1.809544 3.200166 0.000000 3.243874 3.726049 4.025640 4.110142 5.802807 4.962306 3.450249 3.020227 6.091133 3.782698 4.708680 5.171916 3.247943 2.301193 3.415428 0.965305 0.000000 1.822151 2.295928 2.698370 3.158356 5.121786 4.385304 3.118673 2.324370 5.587956 3.449755 3.518503 3.937316 3.012841 2.145628 3.375500 0.978475 1.541523 0.000000 2.772490 3.219892 1.796605 5.189659 2.767487 3.039413 3.917338 3.361100 3.256182 4.533263 4.689563 5.244936 6.213865 5.835895 6.228037 5.351638 5.547004 4.386920 0.000000 3.254931 3.463748 2.309273 5.346405 3.204213 3.590296 4.545418 3.987525 3.798224 5.024562 4.693707 5.160147 6.591665 6.312300 6.650518 5.980467 6.281215 5.005917 0.965077 0.000000 3.028848 3.417473 2.167930 5.160015 1.790058 2.178858 3.375095 3.042854 2.320037 3.992134 4.733764 5.426145 6.085380 5.783102 5.949941 5.479048 5.571720 4.559099 0.984163 1.548919 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:-.0691,-1,.714;.3101,-1.2785,-.147;-1.0308,-1.1985,.6832;1.921,-.6859,-1.4146;-3.0526,1.164,-.6298;-2.1213,1.4461,-.4862;-.3803,1.6717,-.1224;-.2036,.7663,.214;-3.5885,1.7782,-.1134;.1698,1.7468,-.9125;1.2751,-1.3783,-1.682;1.7871,-2.194,-1.7416;2.9344,.6269,-.7205;2.708,.5217,.2305;2.5287,1.4646,-.9777;2.1598,.1408,1.9124;1.9245,.9699,2.3473;1.3053,-.2597,1.6538;-2.8222,-1.3055,.5981;-3.079,-1.9849,-.0374;-2.9923,-.4491,.144; 1.5784251 0.6931936 0.6715247 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= 2.77D-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 -535.356850422982 -535.356850423 1 5.335006421889e+02 -2.016052642828e+03 5.719365846945e+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. PT41.500S Mon Apr 24 20:04:55 2023 -19.12635 -19.12553 -19.12455 -19.12398 -19.12324 -19.12297 -19.11696 -1.02620 -1.02020 -1.01196 -1.01130 -1.00848 -1.00231 -0.99280 -0.54508 -0.53861 -0.53151 -0.52926 -0.52864 -0.52567 -0.52048 -0.42948 -0.42291 -0.40877 -0.40341 -0.39807 -0.38477 -0.37738 -0.32863 -0.32592 -0.32472 -0.32377 -0.32238 -0.32031 -0.31662 0.00414 0.03717 0.05303 0.05658 0.07751 0.08760 0.10704 0.11546 0.12339 0.13248 0.14034 0.14328 0.15164 0.15481 0.16178 0.16984 0.18194 0.18773 0.19144 0.19615 0.20583 0.21078 0.21294 0.23193 0.23559 0.24281 0.24612 0.25573 0.26237 0.26732 0.27381 0.28026 0.28860 0.29100 0.30054 0.34965 0.36165 0.37543 0.39704 0.41180 0.43769 0.49151 0.49960 0.50398 0.51717 0.52529 0.53642 0.55875 0.56606 0.57689 0.59909 0.60674 0.62334 0.63234 0.65415 0.67723 0.91897 0.92497 0.94746 0.96107 0.97040 0.97539 0.98446 0.98921 1.00490 1.01681 1.02778 1.04591 1.05339 1.06331 1.07827 1.08363 1.09179 1.09859 1.10876 1.13724 1.16191 1.22339 1.22613 1.24539 1.26580 1.27124 1.27934 1.29184 1.31177 1.31522 1.33088 1.35271 1.36023 1.38383 1.39454 1.41445 1.42085 1.43935 1.46481 1.47557 1.49538 1.53326 1.57676 1.58268 1.61016 1.61475 1.63359 1.65501 1.67358 1.70525 1.72951 1.74950 1.75792 1.76874 1.78732 1.84910 2.01635 2.02301 2.02542 2.03645 2.04787 2.08180 2.23474 2.24723 2.28458 2.30473 2.32417 2.37058 2.39197 2.46172 2.56959 2.57634 2.58649 2.60757 2.61880 2.64022 2.70763 2.71461 2.72431 2.72847 2.74626 2.76110 2.81790 2.83820 3.06862 3.07896 3.07910 3.08743 3.09212 3.10159 3.10977 3.12214 3.13962 3.14224 3.15082 3.16070 3.20117 3.21904 3.28319 3.29639 3.31058 3.31843 3.33056 3.35170 3.35349 3.67073 3.69378 3.71098 3.71823 3.72078 3.73722 3.79550 3.89067 3.89590 3.90050 3.91452 3.92113 3.93058 3.96098 4.99277 4.99529 5.00168 5.00661 5.02084 5.04344 5.06645 5.33331 5.35781 5.38860 5.41012 5.41442 5.42856 5.49539 5.62972 5.64892 5.65507 5.66994 5.67781 5.72202 5.74306 49.86484 49.87608 49.88622 49.88977 49.91473 49.92297 49.96661 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 -0.887888 0.415001 0.472528 0.418226 -0.732596 0.408867 -0.694998 0.402175 0.319909 0.310271 -0.752071 0.326243 -0.726815 0.416987 0.311723 -0.703778 0.309782 0.389219 -0.728736 0.313472 0.412477 0.00000 -0.9436 1.8631 -1.4384 2.5358 -55.8684 -37.0198 -54.0954 0.7271 -2.5610 7.0355 -6.8739 11.9748 -5.1009 0.7271 -2.5610 7.0355 -62.1887 -12.4041 7.8548 2.7600 6.7710 -6.9242 8.0812 16.9859 -16.1771 -4.7331 -1510.9474 -370.7555 -410.4781 -66.8928 -12.3719 -5.2723 27.5903 -10.5417 26.3897 -186.2252 -354.7595 -118.1162 81.9731 -13.9092 17.0990 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF111 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3568504 RMSD=4.258e-10 Dipole=-0.3642806,-0.3938872,0.84114 Quadrupole=4.6119646,2.5806047,-7.1925692,7.0874694,1.0343646,-0.1617617 PG=C01 [X(H14O7)] 0 0.1873622817 0.9333822677 -0.8391123021 0 1.0377007934 0.7746705522 -0.3760270546 0 -0.2440182636 1.6969803096 -0.3961660868 0 2.3024052198 -0.8900565484 0.0503878044 0 -2.1769337066 1.0319964262 2.2897816036 0 -1.8742567285 0.2414930908 1.7888706694 0 -1.1755629091 -0.9957237562 0.6954863007 0 -0.6997575182 -0.3801770925 0.0965937243 0 -3.1409082743 0.9894043527 2.2767615409 0 -0.4767337243 -1.5200760144 1.1068061799 0 2.4833297112 0.0075277833 0.4107038363 0 3.3130390819 0.2828052716 0.0022530071 0 1.7354187623 -2.4290079498 -0.6860620211 0 1.1606987046 -2.067095095 -1.3970742382 0 1.1232607994 -2.8348659896 -0.0591541623 0 0.1753200549 -1.1854323929 -2.6324478389 0 -0.6981723601 -1.5947158984 -2.668666803 0 0.0509893439 -0.371902105 -2.1031803554 0 -1.1924772251 2.9176184127 0.5193976631 0 -0.5941906752 3.5019985024 1.0009851942 0 -1.5722137309 2.3176587948 1.2008858742 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:.1874,.9334,-.8391;1.0377,.7747,-.376;-.244,1.697,-.3962;2.3024,-.8901,.0504;-2.1769,1.032,2.2898;-1.8743,.2415,1.7889;-1.1756,-.9957,.6955;-.6998,-.3802,.0966;-3.1409,.9894,2.2768;-.4767,-1.5201,1.1068;2.4833,.0075,.4107;3.313,.2828,.0023;1.7354,-2.429,-.6861;1.1607,-2.0671,-1.3971;1.1233,-2.8349,-.0592;.1753,-1.1854,-2.6324;-.6982,-1.5947,-2.6687;.051,-.3719,-2.1032;-1.1925,2.9176,.5194;-.5942,3.502,1.001;-1.5722,2.3177,1.2009; 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/ CONF111 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 35 375.2674760465 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) -0.0173997060 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981179 0.000000 0.982534 1.579197 0.000000 2.930793 2.133688 3.657382 0.000000 3.922958 4.184092 3.375305 5.364108 0.000000 3.411052 3.667500 3.090389 4.663393 0.983575 0.000000 2.816737 3.030012 3.051251 3.538867 2.766979 1.792866 0.000000 1.840643 2.139113 2.182909 3.045504 2.997725 2.151679 0.981815 0.000000 4.559517 4.954207 4.004645 6.174040 0.965003 1.549779 3.209945 3.547972 0.000000 3.201106 3.123807 3.558445 3.039171 3.286820 2.349768 0.965656 1.539363 3.842410 0.000000 2.773214 1.815846 3.308129 0.983981 5.128209 4.576313 3.804617 3.221960 6.006522 3.402956 0.000000 3.301666 2.358430 3.848543 1.548968 5.994487 5.486506 4.718343 4.068290 6.879397 4.339677 0.964898 0.000000 3.704804 3.293401 4.585411 1.797833 6.011713 5.127048 3.526584 3.277246 6.651498 2.989005 2.774702 3.211946 0.000000 3.203368 3.022135 4.140448 2.187249 5.859784 4.968982 3.314327 2.921991 6.429859 3.041354 3.053109 3.480333 0.983271 0.000000 3.960295 3.624429 4.745594 2.276986 5.600126 4.675927 3.039164 3.061560 6.185845 2.376577 3.185868 3.810351 0.965646 1.543018 0.000000 2.775891 3.110810 3.672207 3.436473 5.888840 5.077887 3.596668 2.976888 6.310913 3.810404 4.001354 4.352316 2.787258 1.809544 3.200166 0.000000 3.243874 3.726049 4.025640 4.110142 5.802807 4.962306 3.450249 3.020227 6.091133 3.782698 4.708680 5.171916 3.247943 2.301193 3.415428 0.965305 0.000000 1.822151 2.295928 2.698370 3.158356 5.121786 4.385304 3.118673 2.324370 5.587956 3.449755 3.518503 3.937316 3.012841 2.145628 3.375500 0.978475 1.541523 0.000000 2.772490 3.219892 1.796605 5.189659 2.767487 3.039413 3.917338 3.361100 3.256182 4.533263 4.689563 5.244936 6.213865 5.835895 6.228037 5.351638 5.547004 4.386920 0.000000 3.254931 3.463748 2.309273 5.346405 3.204213 3.590296 4.545418 3.987525 3.798224 5.024562 4.693707 5.160147 6.591665 6.312300 6.650518 5.980467 6.281215 5.005917 0.965077 0.000000 3.028848 3.417473 2.167930 5.160015 1.790058 2.178858 3.375095 3.042854 2.320037 3.992134 4.733764 5.426145 6.085380 5.783102 5.949941 5.479048 5.571720 4.559099 0.984163 1.548919 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:-.0691,-1,.714;.3101,-1.2785,-.147;-1.0308,-1.1985,.6832;1.921,-.6859,-1.4146;-3.0526,1.164,-.6298;-2.1213,1.4461,-.4862;-.3803,1.6717,-.1224;-.2036,.7663,.214;-3.5885,1.7782,-.1134;.1698,1.7468,-.9125;1.2751,-1.3783,-1.682;1.7871,-2.194,-1.7416;2.9344,.6269,-.7205;2.708,.5217,.2305;2.5287,1.4646,-.9777;2.1598,.1408,1.9124;1.9245,.9699,2.3473;1.3053,-.2597,1.6538;-2.8222,-1.3055,.5981;-3.079,-1.9849,-.0374;-2.9923,-.4491,.144; 1.5784251 0.6931936 0.6715247 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= 2.77D-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 -535.356850422981 -535.356850423 1 5.335006421889e+02 -2.016052642828e+03 5.719365846945e+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 7.7721 159.52 0.0485 0.000 33 36 0.10903 35 36 0.67494 -535.071229369 2 Singlet-A 7.8919 157.10 0.0410 0.000 33 36 0.33272 33 37 -0.10841 34 36 0.57511 3 Singlet-A 7.9523 155.91 0.1309 0.000 30 36 -0.31303 31 36 0.38269 32 36 -0.32958 33 36 -0.25240 34 36 0.18524 35 36 0.13785 4 Singlet-A 8.0014 154.95 0.0335 0.000 29 36 -0.31495 30 36 0.47984 32 36 -0.17957 33 36 -0.19650 34 36 0.24276 5 Singlet-A 8.0314 154.38 0.0486 0.000 30 36 0.13622 31 36 0.27577 32 36 -0.31730 33 36 0.46548 33 37 0.11262 34 36 -0.17571 6 Singlet-A 8.0691 153.65 0.0543 0.000 29 36 -0.20854 31 36 0.44625 31 37 0.10426 32 36 0.44521 32 37 0.16469 7 Singlet-A 8.1156 152.77 0.1523 0.000 29 36 0.54854 30 36 0.34096 31 36 0.16673 8 Singlet-A 8.7969 140.94 0.0096 0.000 33 36 0.16351 33 37 -0.27769 34 36 -0.11138 34 37 0.26349 35 37 0.51731 9 Singlet-A 8.8839 139.56 0.0110 0.000 29 37 -0.11167 30 37 -0.12627 33 37 0.31801 34 37 -0.33283 35 37 0.42887 10 Singlet-A 8.9206 138.99 0.0564 0.000 31 36 -0.13928 31 37 0.31894 32 36 -0.17915 32 37 0.52333 11 Singlet-A 9.0211 137.44 0.0037 0.000 33 37 0.41928 34 36 0.14521 34 37 0.45071 12 Singlet-A 9.0599 136.85 0.0077 0.000 29 37 0.11902 30 37 -0.30536 31 37 0.41848 32 37 -0.26318 33 37 -0.11696 34 38 -0.13278 34 39 0.15291 35 39 -0.12722 13 Singlet-A 9.0815 136.52 0.0291 0.000 29 39 -0.16246 30 37 0.51831 34 39 0.24238 35 38 -0.15075 35 39 -0.18107 14 Singlet-A 9.1144 136.03 0.0130 0.000 29 36 0.12579 29 37 0.27979 30 37 -0.13125 30 39 -0.13103 31 39 -0.15487 32 39 0.12945 33 37 0.13397 33 38 0.11048 34 37 0.16238 34 38 0.31001 34 40 0.10997 35 38 -0.18599 35 39 -0.25550 15 Singlet-A 9.1884 134.94 0.0244 0.000 29 37 -0.21445 30 37 0.20521 30 38 0.11394 31 37 0.34170 31 38 0.19627 32 37 -0.22966 32 38 -0.16385 34 38 0.16390 34 39 -0.22801 35 39 0.11640 16 Singlet-A 9.2227 134.43 0.0057 0.000 29 37 0.17688 31 37 0.15284 33 38 0.10636 34 38 0.13336 35 38 0.59060 17 Singlet-A 9.2901 133.46 0.0066 0.000 28 36 0.13999 29 37 0.45782 35 38 -0.10298 35 39 0.43454 18 Singlet-A 9.3474 132.64 0.0047 0.000 29 37 -0.16223 31 38 -0.25505 32 38 0.32771 33 37 -0.14312 33 38 0.31830 34 38 0.19002 34 39 0.13780 35 38 -0.11150 35 39 0.18946 19 Singlet-A 9.3813 132.16 0.0084 0.000 28 36 0.16794 30 38 0.22587 30 39 0.15839 31 38 0.13257 32 38 0.17866 33 38 0.33426 34 38 -0.31376 34 39 -0.12308 35 39 -0.23666 20 Singlet-A 9.3995 131.90 0.0148 0.000 28 36 0.11224 30 38 0.20396 31 38 0.24486 32 37 0.14886 32 38 0.36645 32 40 -0.15638 33 38 -0.33919 34 38 0.11166 PT1601.600S Mon Apr 24 20:08:17 2023 -19.12635 -19.12553 -19.12455 -19.12398 -19.12324 -19.12297 -19.11696 -1.02620 -1.02020 -1.01196 -1.01130 -1.00848 -1.00231 -0.99280 -0.54508 -0.53861 -0.53151 -0.52926 -0.52864 -0.52567 -0.52048 -0.42948 -0.42291 -0.40877 -0.40341 -0.39807 -0.38477 -0.37738 -0.32863 -0.32592 -0.32472 -0.32377 -0.32238 -0.32031 -0.31662 0.00414 0.03717 0.05303 0.05658 0.07751 0.08760 0.10704 0.11546 0.12339 0.13248 0.14034 0.14328 0.15164 0.15481 0.16178 0.16984 0.18194 0.18773 0.19144 0.19615 0.20583 0.21078 0.21294 0.23193 0.23559 0.24281 0.24612 0.25573 0.26237 0.26732 0.27381 0.28026 0.28860 0.29100 0.30054 0.34965 0.36165 0.37543 0.39704 0.41180 0.43769 0.49151 0.49960 0.50398 0.51717 0.52529 0.53642 0.55875 0.56606 0.57689 0.59909 0.60674 0.62334 0.63234 0.65415 0.67723 0.91897 0.92497 0.94746 0.96107 0.97040 0.97539 0.98446 0.98921 1.00490 1.01681 1.02778 1.04591 1.05339 1.06331 1.07827 1.08363 1.09179 1.09859 1.10876 1.13724 1.16191 1.22339 1.22613 1.24539 1.26580 1.27124 1.27934 1.29184 1.31177 1.31522 1.33088 1.35271 1.36023 1.38383 1.39454 1.41445 1.42085 1.43935 1.46481 1.47557 1.49538 1.53326 1.57676 1.58268 1.61016 1.61475 1.63359 1.65501 1.67358 1.70525 1.72951 1.74950 1.75792 1.76874 1.78732 1.84910 2.01635 2.02301 2.02542 2.03645 2.04787 2.08180 2.23474 2.24723 2.28458 2.30473 2.32417 2.37058 2.39197 2.46172 2.56959 2.57634 2.58649 2.60757 2.61880 2.64022 2.70763 2.71461 2.72431 2.72847 2.74626 2.76110 2.81790 2.83820 3.06862 3.07896 3.07910 3.08743 3.09212 3.10159 3.10977 3.12214 3.13962 3.14224 3.15082 3.16070 3.20117 3.21904 3.28319 3.29639 3.31058 3.31843 3.33056 3.35170 3.35349 3.67073 3.69378 3.71098 3.71823 3.72078 3.73722 3.79550 3.89067 3.89590 3.90050 3.91452 3.92113 3.93058 3.96098 4.99277 4.99529 5.00168 5.00661 5.02084 5.04344 5.06645 5.33331 5.35781 5.38860 5.41012 5.41442 5.42856 5.49539 5.62972 5.64892 5.65507 5.66994 5.67781 5.72202 5.74306 49.86484 49.87608 49.88622 49.88977 49.91473 49.92297 49.96661 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 -0.887888 0.415001 0.472528 0.418226 -0.732596 0.408867 -0.694998 0.402175 0.319909 0.310271 -0.752071 0.326243 -0.726815 0.416987 0.311723 -0.703778 0.309782 0.389219 -0.728736 0.313472 0.412477 0.00000 -0.9436 1.8631 -1.4384 2.5358 -55.8684 -37.0198 -54.0954 0.7271 -2.5610 7.0355 -6.8739 11.9748 -5.1009 0.7271 -2.5610 7.0355 -62.1887 -12.4041 7.8548 2.7600 6.7710 -6.9242 8.0812 16.9859 -16.1771 -4.7331 -1510.9474 -370.7555 -410.4781 -66.8928 -12.3719 -5.2723 27.5903 -10.5417 26.3897 -186.2252 -354.7595 -118.1162 81.9731 -13.9092 17.0990 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF111 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3568504 RMSD=4.258e-10 PG=C01 [X(H14O7)] 0 0.1873622817 0.9333822677 -0.8391123021 0 1.0377007934 0.7746705522 -0.3760270546 0 -0.2440182636 1.6969803096 -0.3961660868 0 2.3024052198 -0.8900565484 0.0503878044 0 -2.1769337066 1.0319964262 2.2897816036 0 -1.8742567285 0.2414930908 1.7888706694 0 -1.1755629091 -0.9957237562 0.6954863007 0 -0.6997575182 -0.3801770925 0.0965937243 0 -3.1409082743 0.9894043527 2.2767615409 0 -0.4767337243 -1.5200760144 1.1068061799 0 2.4833297112 0.0075277833 0.4107038363 0 3.3130390819 0.2828052716 0.0022530071 0 1.7354187623 -2.4290079498 -0.6860620211 0 1.1606987046 -2.067095095 -1.3970742382 0 1.1232607994 -2.8348659896 -0.0591541623 0 0.1753200549 -1.1854323929 -2.6324478389 0 -0.6981723601 -1.5947158984 -2.668666803 0 0.0509893439 -0.371902105 -2.1031803554 0 -1.1924772251 2.9176184127 0.5193976631 0 -0.5941906752 3.5019985024 1.0009851942 0 -1.5722137309 2.3176587948 1.2008858742 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:.1874,.9334,-.8391;1.0377,.7747,-.376;-.244,1.697,-.3962;2.3024,-.8901,.0504;-2.1769,1.032,2.2898;-1.8743,.2415,1.7889;-1.1756,-.9957,.6955;-.6998,-.3802,.0966;-3.1409,.9894,2.2768;-.4767,-1.5201,1.1068;2.4833,.0075,.4107;3.313,.2828,.0023;1.7354,-2.429,-.6861;1.1607,-2.0671,-1.3971;1.1233,-2.8349,-.0592;.1753,-1.1854,-2.6324;-.6982,-1.5947,-2.6687;.051,-.3719,-2.1032;-1.1925,2.9176,.5194;-.5942,3.502,1.001;-1.5722,2.3177,1.2009; 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/ CONF111 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 35 375.2674760465 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) -0.0173997060 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981179 0.000000 0.982534 1.579197 0.000000 2.930793 2.133688 3.657382 0.000000 3.922958 4.184092 3.375305 5.364108 0.000000 3.411052 3.667500 3.090389 4.663393 0.983575 0.000000 2.816737 3.030012 3.051251 3.538867 2.766979 1.792866 0.000000 1.840643 2.139113 2.182909 3.045504 2.997725 2.151679 0.981815 0.000000 4.559517 4.954207 4.004645 6.174040 0.965003 1.549779 3.209945 3.547972 0.000000 3.201106 3.123807 3.558445 3.039171 3.286820 2.349768 0.965656 1.539363 3.842410 0.000000 2.773214 1.815846 3.308129 0.983981 5.128209 4.576313 3.804617 3.221960 6.006522 3.402956 0.000000 3.301666 2.358430 3.848543 1.548968 5.994487 5.486506 4.718343 4.068290 6.879397 4.339677 0.964898 0.000000 3.704804 3.293401 4.585411 1.797833 6.011713 5.127048 3.526584 3.277246 6.651498 2.989005 2.774702 3.211946 0.000000 3.203368 3.022135 4.140448 2.187249 5.859784 4.968982 3.314327 2.921991 6.429859 3.041354 3.053109 3.480333 0.983271 0.000000 3.960295 3.624429 4.745594 2.276986 5.600126 4.675927 3.039164 3.061560 6.185845 2.376577 3.185868 3.810351 0.965646 1.543018 0.000000 2.775891 3.110810 3.672207 3.436473 5.888840 5.077887 3.596668 2.976888 6.310913 3.810404 4.001354 4.352316 2.787258 1.809544 3.200166 0.000000 3.243874 3.726049 4.025640 4.110142 5.802807 4.962306 3.450249 3.020227 6.091133 3.782698 4.708680 5.171916 3.247943 2.301193 3.415428 0.965305 0.000000 1.822151 2.295928 2.698370 3.158356 5.121786 4.385304 3.118673 2.324370 5.587956 3.449755 3.518503 3.937316 3.012841 2.145628 3.375500 0.978475 1.541523 0.000000 2.772490 3.219892 1.796605 5.189659 2.767487 3.039413 3.917338 3.361100 3.256182 4.533263 4.689563 5.244936 6.213865 5.835895 6.228037 5.351638 5.547004 4.386920 0.000000 3.254931 3.463748 2.309273 5.346405 3.204213 3.590296 4.545418 3.987525 3.798224 5.024562 4.693707 5.160147 6.591665 6.312300 6.650518 5.980467 6.281215 5.005917 0.965077 0.000000 3.028848 3.417473 2.167930 5.160015 1.790058 2.178858 3.375095 3.042854 2.320037 3.992134 4.733764 5.426145 6.085380 5.783102 5.949941 5.479048 5.571720 4.559099 0.984163 1.548919 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:-.0691,-1,.714;.3101,-1.2785,-.147;-1.0308,-1.1985,.6832;1.921,-.6859,-1.4146;-3.0526,1.164,-.6298;-2.1213,1.4461,-.4862;-.3803,1.6717,-.1224;-.2036,.7663,.214;-3.5885,1.7782,-.1134;.1698,1.7468,-.9125;1.2751,-1.3783,-1.682;1.7871,-2.194,-1.7416;2.9344,.6269,-.7205;2.708,.5217,.2305;2.5287,1.4646,-.9777;2.1598,.1408,1.9124;1.9245,.9699,2.3473;1.3053,-.2597,1.6538;-2.8222,-1.3055,.5981;-3.079,-1.9849,-.0374;-2.9923,-.4491,.144; 1.5784251 0.6931936 0.6715247 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= 1.92D-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 -535.362227902236 -535.376434771732 -0.014206869495 -535.376502911986 -0.000068140255 -535.376516465550 -0.000013553563 -535.376523970469 -0.000007504919 -535.376524020674 -0.000000050205 -535.376524031530 -0.000000010856 -535.376524031817 -0.000000000287 -535.376524032 8 5.334504872308e+02 -2.016208023017e+03 5.721224462334e+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. PT449.800S Mon Apr 24 20:09:13 2023 -19.12616 -19.12518 -19.12426 -19.12372 -19.12301 -19.12269 -19.11666 -1.02506 -1.01903 -1.01079 -1.01012 -1.00731 -1.00110 -0.99163 -0.54391 -0.53737 -0.53025 -0.52798 -0.52740 -0.52441 -0.51928 -0.42948 -0.42305 -0.40897 -0.40353 -0.39825 -0.38505 -0.37764 -0.32883 -0.32609 -0.32489 -0.32399 -0.32257 -0.32054 -0.31682 0.00363 0.03619 0.05147 0.05511 0.07558 0.08668 0.10558 0.11426 0.12218 0.13110 0.13952 0.14175 0.15008 0.15350 0.16043 0.16889 0.18017 0.18607 0.18921 0.19383 0.20245 0.20851 0.21016 0.22921 0.23114 0.23843 0.24179 0.24996 0.25856 0.26425 0.27180 0.27784 0.28388 0.28704 0.29320 0.33071 0.34561 0.36164 0.38166 0.39289 0.42219 0.45846 0.47752 0.48212 0.49104 0.49989 0.50653 0.51622 0.53605 0.54171 0.54742 0.54944 0.56518 0.56794 0.58095 0.60635 0.61945 0.62586 0.63758 0.67899 0.68572 0.68832 0.70194 0.71662 0.72136 0.73242 0.74113 0.75879 0.76610 0.77796 0.78420 0.79616 0.81437 0.82307 0.82675 0.83291 0.83906 0.85205 0.86189 0.86920 0.89240 0.90036 0.91336 0.93161 0.93665 0.94154 0.95541 0.97314 0.98912 0.99617 1.00148 1.00775 1.02235 1.02840 1.03572 1.04619 1.04849 1.05742 1.06667 1.06811 1.08028 1.08560 1.09874 1.10761 1.11669 1.13887 1.14861 1.15295 1.17094 1.17554 1.19698 1.21062 1.22415 1.23149 1.25020 1.25791 1.28517 1.29022 1.29761 1.30905 1.32628 1.32835 1.34308 1.35534 1.38795 1.41030 1.44472 1.45603 1.46315 1.48486 1.49743 1.51274 1.54372 1.54827 1.55731 1.57105 1.57621 1.60495 1.61363 1.62560 1.63213 1.65543 1.68775 1.69579 1.70066 1.78026 1.80097 1.82602 1.88603 1.89804 1.90491 1.97446 2.01905 2.10897 2.18461 2.19150 2.20653 2.25720 2.29085 2.33813 2.35463 2.67342 2.70354 2.71494 2.73123 2.73777 2.74893 2.75799 2.76299 2.78356 2.81176 2.82002 2.82967 2.97083 2.99297 3.06898 3.10571 3.12215 3.14071 3.14830 3.16093 3.16786 3.18457 3.22812 3.24406 3.27284 3.28449 3.28837 3.30772 3.31190 3.32889 3.33729 3.35655 3.36080 3.38371 3.42444 3.43331 3.44935 3.46411 3.46696 3.48351 3.48597 3.51317 3.52787 3.53242 3.54437 3.56164 3.59642 3.61245 3.68839 3.76925 3.77152 3.79159 3.79346 3.82436 3.87464 3.92980 3.99051 4.01053 4.02141 4.03945 4.04852 4.08814 4.12674 4.16009 4.17819 4.19247 4.20790 4.21608 4.24508 4.27135 4.29345 4.30453 4.32008 4.33988 4.35604 4.38062 4.45361 4.63213 4.63652 4.63687 4.64278 4.65519 4.68361 4.75150 4.83083 4.84916 4.85904 4.86637 4.87321 4.91673 4.96605 5.01461 5.01902 5.02866 5.03299 5.04663 5.04920 5.06626 5.14101 5.14422 5.14926 5.15848 5.17283 5.19102 5.22517 5.25473 5.27447 5.28528 5.29050 5.29324 5.31279 5.31719 5.33688 5.34468 5.35127 5.36598 5.37902 5.38577 5.39153 5.39652 5.41756 5.43587 5.43757 5.45508 5.46101 5.49872 5.58173 5.58429 5.58844 5.59034 5.59534 5.60867 5.61447 5.65149 5.67400 5.69270 5.70401 5.71809 5.72900 5.74823 5.78550 5.80266 5.80955 5.83437 5.88422 5.90995 5.99408 6.92084 6.93061 6.96379 6.96775 6.98126 6.99361 6.99860 7.01260 7.02026 7.03474 7.04465 7.06362 7.09760 7.13942 14.35481 14.36050 14.36608 14.36967 14.37403 14.37769 14.37956 14.38827 14.39057 14.39107 14.39369 14.39713 14.40168 14.41608 14.44735 14.45540 14.45861 14.46644 14.47039 14.48691 14.57171 14.66893 14.67318 14.67526 14.67592 14.68099 14.68589 14.74756 15.06102 15.06663 15.06752 15.07157 15.07537 15.08193 15.10613 50.00360 50.00495 50.00658 50.01462 50.02167 50.04074 50.09769 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 -0.898118 0.447432 0.481012 0.489910 -0.791041 0.491319 -0.767647 0.481481 0.295665 0.287254 -0.806573 0.298417 -0.737592 0.458732 0.286591 -0.706245 0.281174 0.406917 -0.773960 0.288846 0.486428 -0.00000 -0.8814 1.7698 -1.3714 2.4062 -54.8065 -36.9177 -53.2803 0.6907 -2.4469 6.7475 -6.4717 11.4171 -4.9455 0.6907 -2.4469 6.7475 -59.2139 -12.0820 7.6046 2.4241 6.3313 -6.4566 7.8733 16.2679 -15.5978 -4.6470 -1490.1047 -369.6456 -406.9785 -66.9578 -10.9398 -4.7052 27.5654 -9.1836 25.3755 -187.5458 -348.0177 -116.9543 78.2966 -14.3164 17.3163 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF111 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.376524 RMSD=9.062e-09 Dipole=-0.341495,-0.378244,0.7978042 Quadrupole=4.4240272,2.4769432,-6.9009704,6.7465026,0.9525676,-0.1103824 PG=C01 [X(H14O7)] 0 0.1873622817 0.9333822677 -0.8391123021 0 1.0377007934 0.7746705522 -0.3760270546 0 -0.2440182636 1.6969803096 -0.3961660868 0 2.3024052198 -0.8900565484 0.0503878044 0 -2.1769337066 1.0319964262 2.2897816036 0 -1.8742567285 0.2414930908 1.7888706694 0 -1.1755629091 -0.9957237562 0.6954863007 0 -0.6997575182 -0.3801770925 0.0965937243 0 -3.1409082743 0.9894043527 2.2767615409 0 -0.4767337243 -1.5200760144 1.1068061799 0 2.4833297112 0.0075277833 0.4107038363 0 3.3130390819 0.2828052716 0.0022530071 0 1.7354187623 -2.4290079498 -0.6860620211 0 1.1606987046 -2.067095095 -1.3970742382 0 1.1232607994 -2.8348659896 -0.0591541623 0 0.1753200549 -1.1854323929 -2.6324478389 0 -0.6981723601 -1.5947158984 -2.668666803 0 0.0509893439 -0.371902105 -2.1031803554 0 -1.1924772251 2.9176184127 0.5193976631 0 -0.5941906752 3.5019985024 1.0009851942 0 -1.5722137309 2.3176587948 1.2008858742