Gaussian 16 GINC-CIBELES20 LAMSABHI Optimization 6Agua-solo CONF33 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.1454,-1.2971,.9514;-.2237,-1.1075,1.1811;-1.5925,-.4349,1.0862;.7896,1.2831,.4535;-.7241,.0558,-1.782;1.0297,-1.1912,-1.6494;-2.1462,1.2712,1.1396;-2.7777,1.3254,.416;1.5785,-.1973,1.0007;1.8425,-.6162,.1485;-1.3107,1.6277,.7642;2.3857,-.1054,1.5155;-.7071,-.905,-1.7367;-.9276,-1.0981,-.798;.2607,2.0341,.1093;.608,2.8089,.56;1.9868,-1.2838,-1.4426;2.4104,-.5844,-1.9493; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212896/Gau-4207.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212896/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-solo CONF33 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 4 4 5 6 6 7 7 9 9 10 11 13 15 17 2 3 14 7 9 15 13 13 17 8 11 10 12 17 15 14 16 18 0.9686 0.9806 1.7741 1.7945 1.7644 0.9809 0.9621 1.7624 0.9835 0.962 0.9829 0.9856 0.9618 1.7315 1.7502 0.9833 0.9612 0.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 3 8 4 4 10 5 5 6 4 4 11 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 14 14 8 11 11 10 12 12 6 14 14 11 16 16 10 18 18 103.2489 95.4593 95.3348 103.5143 94.0839 104.4992 102.0207 117.4565 106.177 100.4776 103.7189 98.1509 100.0819 104.9342 109.6368 94.3488 104.4367 103.9137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 9 13 9 7 1 1 9 13 9 7 1 3 4 6 10 11 14 3 4 6 10 11 14 7 15 17 17 15 13 7 15 17 17 15 13 4 3 2 1 1 4 4 3 2 1 1 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 169.423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.8373 170.807 170.8555 172.061 172.4471 176.0601 183.6633 184.2178 173.0715 180.8624 178.139 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 14 14 2 2 3 3 3 3 8 8 10 10 12 12 4 4 12 12 5 5 14 14 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 7 7 7 7 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 8 11 8 11 5 6 5 6 4 16 4 16 11 16 11 16 6 18 6 18 10 18 10 18 142.0137 37.0251 46.4314 -58.5572 -79.5952 22.055 23.9704 125.6206 -27.2386 -136.558 -131.0252 119.6554 116.9875 -129.3569 -126.7909 -13.1353 -54.2369 50.7653 -178.2784 -73.2763 70.0033 -33.8731 -34.8382 -138.7146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 210 A 204 A 312 210 298.1967481843 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 2.79D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 67 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00089 0.00152 0.00327 0.00468 0.00533 0.00646 0.00731 0.00881 0.01093 0.01231 0.01400 0.01667 0.01742 0.01927 0.02019 0.02319 0.02686 0.03095 0.03538 0.04257 0.04733 0.05487 0.05656 0.05886 0.06502 0.06742 0.07202 0.07417 0.07635 0.08611 0.09364 0.10872 0.12923 0.13461 0.25337 0.48668 0.50141 0.50588 0.50958 0.51739 0.52389 0.54879 0.55102 0.55545 0.55844 0.56796 0.66793 -1.88140804e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.84799 1.85243 3.35157 3.47317 3.38663 1.85596 1.82362 3.37192 1.86142 1.82369 1.85998 1.86491 1.82326 3.32186 3.36710 1.86468 1.82363 1.82372 1.81099 1.69789 1.84082 1.93307 1.63233 1.83402 1.96179 2.12027 1.85963 1.93481 1.83650 1.73322 1.80947 1.83910 1.95586 1.72790 1.83952 1.91469 2.97301 3.00572 2.98309 2.96470 3.00563 3.06011 3.14408 3.22626 3.06533 3.09204 3.15976 3.00325 2.05155 0.19515 0.30969 -1.54671 -2.04379 -0.05633 -0.19522 1.79224 -0.10921 -2.06474 -2.05220 2.27546 1.70966 -2.51979 -2.31354 -0.25980 -1.39679 0.49872 2.45792 -1.92975 1.88032 -0.08386 -0.03226 -1.99644 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00004 0.00004 -0.00037 0.00005 0.00000 0.00001 -0.00003 -0.00000 0.00000 0.00003 -0.00001 0.00000 0.00012 -0.00015 0.00002 0.00001 0.00001 -0.00005 -0.00013 -0.00010 -0.00003 0.00017 0.00007 -0.00039 0.00029 -0.00001 0.00026 -0.00004 0.00009 -0.00009 -0.00002 -0.00014 -0.00015 -0.00002 -0.00018 0.00004 0.00000 0.00007 0.00002 -0.00004 -0.00002 -0.00003 0.00012 0.00004 0.00002 0.00004 0.00019 0.00016 0.00002 0.00033 0.00019 -0.00060 -0.00028 -0.00072 -0.00040 -0.00004 0.00010 -0.00006 0.00007 0.00010 -0.00009 -0.00010 -0.00029 -0.00038 -0.00050 -0.00038 -0.00051 0.00027 0.00053 0.00019 0.00045 0.00000 -0.00001 -0.00014 0.00014 0.00010 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00014 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00016 -0.00003 -0.00002 -0.00004 -0.00002 0.00008 0.00011 -0.00001 0.00010 0.00004 0.00005 -0.00007 -0.00000 0.00001 -0.00004 0.00001 0.00009 0.00008 0.00012 -0.00001 -0.00006 0.00000 0.00005 0.00016 -0.00004 -0.00009 0.00007 -0.00001 -0.00008 -0.00015 -0.00013 -0.00002 0.00001 -0.00016 -0.00001 -0.00019 -0.00004 -0.00004 0.00000 -0.00000 0.00004 0.00005 0.00004 0.00022 0.00021 0.00014 0.00016 -0.00012 -0.00010 0.00008 -0.00002 -0.00002 -0.00012 0.00002 0.00002 -0.00010 -0.00023 0.00014 -0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00027 -0.00016 0.00003 0.00000 0.00001 -0.00003 -0.00029 -0.00014 -0.00005 0.00013 0.00005 -0.00031 0.00040 -0.00002 0.00036 -0.00000 0.00014 -0.00016 -0.00002 -0.00014 -0.00019 -0.00001 -0.00008 0.00011 0.00012 0.00006 -0.00004 -0.00004 0.00003 0.00013 0.00009 -0.00005 0.00009 0.00003 0.00011 0.00001 -0.00011 0.00031 0.00019 -0.00076 -0.00029 -0.00091 -0.00044 -0.00007 0.00010 -0.00006 0.00011 0.00016 -0.00005 0.00012 -0.00008 -0.00023 -0.00034 -0.00050 -0.00061 0.00035 0.00051 0.00017 0.00033 1.84801 1.85245 3.35147 3.47293 3.38677 1.85596 1.82363 3.37190 1.86141 1.82369 1.86001 1.86489 1.82326 3.32213 3.36694 1.86471 1.82363 1.82373 1.81096 1.69760 1.84068 1.93302 1.63247 1.83407 1.96148 2.12067 1.85961 1.93518 1.83649 1.73336 1.80931 1.83908 1.95572 1.72771 1.83951 1.91461 2.97313 3.00584 2.98315 2.96466 3.00560 3.06014 3.14421 3.22635 3.06528 3.09212 3.15979 3.00337 2.05156 0.19504 0.31000 -1.54652 -2.04455 -0.05662 -0.19613 1.79180 -0.10928 -2.06464 -2.05226 2.27557 1.70982 -2.51983 -2.31342 -0.25988 -1.39702 0.49838 2.45742 -1.93036 1.88066 -0.08335 -0.03210 -1.99611 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000004 0.001054 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.338678e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 4 4 5 6 6 7 7 9 9 10 11 13 15 17 2 3 14 7 9 15 13 13 17 8 11 10 12 17 15 14 16 18 0.9779 0.9803 1.7736 1.8379 1.7921 0.9821 0.965 1.7843 0.985 0.9651 0.9843 0.9869 0.9648 1.7579 1.7818 0.9867 0.965 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 3 8 4 4 10 5 5 6 4 4 11 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 14 14 8 11 11 10 12 12 6 14 14 11 16 16 10 18 18 103.7621 97.2817 105.4711 110.7567 93.5258 105.0818 112.4023 121.4827 106.5491 110.8567 105.2236 99.3061 103.6751 105.3728 112.0625 99.0014 105.3966 109.7035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 1 9 13 9 7 1 1 9 13 9 7 3 4 6 10 11 14 3 4 6 10 11 7 15 17 17 15 13 7 15 17 17 15 4 3 2 1 1 4 4 3 2 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.3411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.215 170.9186 169.8646 172.21 175.3314 180.1426 184.8512 175.6307 177.1606 181.0411 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2 2 14 14 2 2 3 3 3 3 8 8 10 10 12 12 4 4 12 12 5 5 14 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 7 7 7 7 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 8 11 8 11 5 6 5 6 4 16 4 16 11 16 11 16 6 18 6 18 10 18 10 117.5451 11.1811 17.744 -88.6201 -117.1005 -3.2272 -11.1852 102.6881 -6.2572 -118.3007 -117.5823 130.3741 97.9564 -144.3731 -132.5561 -14.8856 -80.0303 28.5746 140.8285 -110.5666 107.7342 -4.8046 -1.8486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0151945487 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.1453,-1.2971,.9514;-.2237,-1.1075,1.1811;-1.5925,-.4348,1.0862;.7896,1.2831,.4535;-.7241,.0559,-1.782;1.0297,-1.1912,-1.6494;-2.1462,1.2712,1.1396;-2.7777,1.3254,.416;1.5785,-.1973,1.0007;1.8425,-.6162,.1485;-1.3107,1.6277,.7643;2.3857,-.1054,1.5155;-.7071,-.905,-1.7367;-.9276,-1.0981,-.798;.2607,2.0341,.1093;.608,2.8089,.56;1.9868,-1.2838,-1.4426;2.4104,-.5844,-1.9493; 0.000000 0.968551 0.000000 0.980597 1.528070 0.000000 3.263351 2.696551 3.004388 0.000000 3.078840 3.222394 3.036741 2.965694 0.000000 3.392000 3.096684 3.864097 3.256051 2.156009 0.000000 2.762827 3.058722 1.794455 3.014915 3.469194 4.891579 0.000000 3.135016 3.609277 2.225359 3.567763 3.264989 5.009445 0.961961 0.000000 2.937872 2.027049 3.180995 1.764435 3.620688 2.883007 4.006059 4.651476 0.000000 3.167844 2.361523 3.565289 2.192944 3.281161 2.055135 4.522594 5.018678 0.985603 0.000000 2.935431 2.972649 2.106484 2.150956 3.049325 4.387350 0.982851 1.537787 3.425435 3.918768 0.000000 3.769120 2.815115 4.014787 2.367116 4.535480 3.610279 4.751184 5.469566 0.961808 1.557145 4.151034 0.000000 2.751566 2.964438 2.995594 3.438796 0.962106 1.762393 3.883261 3.727693 3.635649 3.184002 3.610210 4.558679 0.000000 1.774092 2.100584 2.105342 3.191476 1.530107 2.136419 3.294396 3.281750 3.213591 2.966726 3.165054 4.161204 0.983291 0.000000 3.712506 3.354552 3.237963 0.980925 2.908683 3.753200 2.726978 3.134976 2.740452 3.086696 1.750232 3.327236 3.603162 3.470722 0.000000 4.481731 4.051581 3.954819 1.540180 3.852074 4.589023 3.207094 3.699200 3.189492 3.663926 2.262303 3.544891 4.560377 4.412074 0.961227 0.000000 3.942221 3.435236 4.463914 3.408399 3.042794 0.983545 5.502409 5.741225 2.704924 1.731461 4.921364 3.209042 2.736250 2.990538 4.049167 4.760327 0.000000 4.643791 4.124485 5.025904 3.447892 3.203565 1.537676 5.809175 6.013121 3.089387 2.173545 5.109105 3.497870 3.141168 3.568087 3.964266 4.589033 0.961944 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.646,-1.2773,1.3439;-.166,-.4607,1.5457;-1.4655,-.9555,.9121;-.2721,1.5413,-.2576;.2459,-1.0548,-1.5945;2.097,-.6721,-.5576;-2.745,-.1735,-.0735;-2.9058,-.8086,-.7779;.7935,1.2742,1.1231;1.5867,.8745,.6959;-2.134,.4857,-.4712;1.107,2.0497,1.5979;.7145,-1.6644,-1.0163;.2176,-1.6111,-.1694;-.877,1.5682,-1.0294;-1.2122,2.4689,-1.0501;2.7537,-.0269,-.2116;2.9511,.5406,-.9628; 2.0083817 1.2373170 1.0770642 -19.12624 -19.12415 -19.12407 -19.12310 -19.12139 -19.11687 -1.02925 -1.01971 -1.01640 -1.00661 -1.00520 -0.99528 -0.54471 -0.53601 -0.53014 -0.52686 -0.52584 -0.52173 -0.43290 -0.41396 -0.40950 -0.40434 -0.39515 -0.37870 -0.32925 -0.32645 -0.32364 -0.32213 -0.31973 -0.31530 0.00773 0.04734 0.05770 0.06671 0.08805 0.09876 0.11618 0.12024 0.12741 0.14900 0.15232 0.16022 0.16318 0.16980 0.17878 0.18773 0.19532 0.20896 0.21733 0.22208 0.23075 0.23695 0.23999 0.24420 0.25434 0.26583 0.27865 0.28169 0.29164 0.32615 0.35683 0.36928 0.39369 0.43914 0.45405 0.46855 0.50718 0.51587 0.52795 0.53617 0.54445 0.55528 0.56895 0.59587 0.61418 0.62355 0.64526 0.66470 0.89875 0.93955 0.95481 0.96770 0.97387 0.97956 0.99856 1.01851 1.03212 1.04184 1.05411 1.06795 1.07663 1.08516 1.09501 1.10406 1.10539 1.12786 1.20625 1.22493 1.25317 1.26077 1.27659 1.31370 1.32038 1.32721 1.35340 1.37295 1.38148 1.40933 1.42570 1.44362 1.46289 1.47545 1.49949 1.54470 1.57639 1.58631 1.59292 1.62916 1.66242 1.68009 1.71203 1.71588 1.72936 1.78241 1.79831 1.83255 2.02017 2.02223 2.04190 2.06005 2.06938 2.17362 2.28695 2.31822 2.32534 2.35885 2.40544 2.44909 2.56266 2.61404 2.62252 2.63193 2.65971 2.69011 2.71347 2.74166 2.75110 2.76788 2.77223 2.82870 3.05870 3.07775 3.08708 3.10339 3.12163 3.12601 3.13034 3.15462 3.16082 3.16914 3.19066 3.19552 3.29821 3.31161 3.32187 3.34138 3.35915 3.37364 3.69253 3.69621 3.70366 3.72925 3.74227 3.76504 3.89945 3.90391 3.91530 3.92953 3.93675 3.95738 4.99767 5.01269 5.01346 5.03097 5.03822 5.05363 5.35873 5.38482 5.41620 5.43483 5.44631 5.48341 5.65372 5.66218 5.68040 5.68287 5.70302 5.71615 49.87133 49.88949 49.89762 49.91790 49.93410 49.97230 1-A. 0.3644 6.7363 -2.9916 7.3797 -47.8490 -37.6106 -41.2343 7.4397 4.5632 4.4751 -5.6177 4.6207 0.9970 7.4397 4.5632 4.4751 3.4217 56.3362 -7.5914 -7.9399 12.7413 -25.5221 7.2874 14.9636 2.7080 -5.0545 -904.1901 -349.0902 -261.2879 72.0728 8.1851 2.5709 -0.7907 11.1103 29.7774 -157.3468 -142.9685 -112.2296 2.3838 35.8827 11.9997 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.0645,-1.0592,.9225;-.1313,-.7996,1.0563;-1.5451,-.2049,.9123;.9348,1.5354,.8761;-1.2413,-1.2536,-2.268;1.0103,-1.3312,-1.7524;-2.1645,1.5254,.8945;-2.5799,1.7313,.0481;1.5949,-.1301,.9227;1.8382,-.4634,.0262;-1.2614,1.9124,.8374;2.3218,-.3677,1.5109;-.705,-1.82,-1.6997;-.9219,-1.5421,-.7781;.4551,2.3857,.7691;.7135,2.9226,1.5282;1.9549,-1.0899,-1.612;2.1283,-.3656,-2.2258; 0.000000 0.977915 0.000000 0.980264 1.540560 0.000000 3.275923 2.573180 3.029832 0.000000 3.201276 3.534023 3.362482 4.732788 0.000000 3.396183 3.078133 3.859960 3.890059 2.311118 0.000000 2.809105 3.092894 1.837920 3.099409 4.310042 5.024524 0.000000 3.293606 3.663018 2.359339 3.616226 4.008177 5.050736 0.965055 0.000000 2.817025 1.856226 3.140850 1.792126 4.414312 2.990091 4.107845 4.653821 0.000000 3.095783 2.247826 3.506893 2.352375 3.920548 2.145259 4.553104 4.933180 0.986866 0.000000 2.979392 2.946217 2.137574 2.228633 4.434835 4.731702 0.984261 1.547387 3.512426 3.988702 0.000000 3.505917 2.531899 3.916310 2.438977 5.268763 3.646581 4.908248 5.529197 0.964827 1.564357 4.300193 0.000000 2.753934 2.994386 3.183868 4.536826 0.965018 1.784345 4.477927 4.379666 3.875850 3.359613 4.547279 4.645276 0.000000 1.773574 2.131090 2.243661 3.956625 1.550809 2.174164 3.708290 3.761209 3.349679 3.070552 3.828725 4.140030 0.986744 0.000000 3.768320 3.251522 3.276025 0.982130 5.034482 4.525692 2.760102 3.187340 2.766198 3.253036 1.781795 3.408261 5.012866 4.440447 0.000000 4.402619 3.845881 3.906629 1.548663 5.972665 5.380085 3.261439 3.802192 3.234504 3.871115 2.323314 3.662346 5.909633 5.284600 0.965023 0.000000 3.942305 3.399490 4.405162 3.758168 3.266894 0.985020 5.485639 5.592796 2.734159 1.757853 5.035705 3.226252 2.759685 3.029151 4.472046 5.244240 0.000000 4.537277 4.008267 4.833955 3.828852 3.484857 1.551258 5.633856 5.633319 3.202001 2.272738 5.105147 3.741671 3.227928 3.575390 4.397587 5.187110 0.965072 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1999,-1.2428,1.2475;-.062,-.2755,1.2891;-1.0119,-1.3395,.707;-1.1831,1.5747,-.1042;1.6226,-2.059,-1.2545;2.354,.0312,-.5934;-2.5073,-1.2164,-.3544;-2.3656,-1.663,-1.1981;.2672,1.519,.947;1.1041,1.4432,.4296;-2.3685,-.2606,-.544;.4234,2.1865,1.6259;1.9443,-1.6968,-.42;1.1446,-1.6145,.1522;-1.9386,1.4594,-.7211;-2.6318,2.0424,-.3884;2.5062,1.0027,-.5349;2.3988,1.3335,-1.4351; 1.8282603 1.1790070 0.8873926 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 4.34D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 1.43366834e-01 2.65026233e+00 -1.17698206e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.001650609 -0.002738691 -0.000086851 0.004206023 0.000916701 0.000814004 -0.001103337 0.001547377 0.000687480 0.001861867 -0.002601611 0.000918983 -0.000465335 0.004126213 -0.001030048 -0.002143807 0.000083671 -0.000427630 -0.001088591 -0.000758597 0.002643696 -0.003140211 0.000494345 -0.001951339 -0.003638590 -0.000448251 0.000641632 0.000784644 -0.000798093 -0.000706418 0.002162686 0.000986769 -0.000954023 0.002387660 0.000207080 0.001968429 -0.000312589 -0.002866201 -0.001945605 -0.000419864 -0.000923491 0.001838452 -0.002376458 -0.000279228 -0.002390261 0.001297508 0.003678270 0.001414477 0.001023389 -0.002612481 0.000894161 0.002615615 0.001986219 -0.002329140 0.004206023 0.001886443 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877473064694 -458.877473508194 -0.000000443500 -458.877473509439 -0.000000001245 -458.877473512874 -0.000000003435 -458.877473513032 -0.000000000158 -458.877473513044 -0.000000000012 -458.877473513 6 4.572895049058e+02 -1.661395051197e+03 4.570798493971e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17333S Fri Sep 30 03:09:46 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.747076 0.341127 0.412977 0.426480 0.306251 0.416135 -0.742675 0.310746 -0.776443 0.419412 0.426998 0.349631 -0.689839 0.386163 -0.750543 0.330602 -0.733796 0.313848 -0.00000 -19.12953 -19.12461 -19.12458 -19.12252 -19.12180 -19.11348 -1.02658 -1.01707 -1.01302 -1.00601 -1.00360 -0.99241 -0.54408 -0.53646 -0.53149 -0.52954 -0.52571 -0.51871 -0.43497 -0.41412 -0.40436 -0.40122 -0.39097 -0.37428 -0.33070 -0.32650 -0.32297 -0.32173 -0.32069 -0.31390 0.00900 0.04655 0.05157 0.07318 0.08359 0.10042 0.11252 0.12044 0.12355 0.14831 0.14993 0.15232 0.16115 0.16303 0.16795 0.19050 0.19326 0.19889 0.20946 0.22315 0.23075 0.23269 0.24220 0.25315 0.26285 0.26769 0.27433 0.28464 0.28951 0.29723 0.31080 0.34906 0.35192 0.41306 0.45057 0.46726 0.49560 0.50303 0.51395 0.53177 0.54077 0.55701 0.57814 0.60405 0.61013 0.62605 0.62789 0.64858 0.92204 0.94708 0.95267 0.96543 0.97731 0.98784 0.99576 1.00174 1.01214 1.03813 1.04906 1.06623 1.07189 1.08075 1.08667 1.09666 1.10471 1.11135 1.19754 1.22064 1.25236 1.26733 1.27960 1.29440 1.30687 1.32188 1.33583 1.35315 1.37262 1.38620 1.40717 1.42168 1.43561 1.45146 1.45977 1.54510 1.57077 1.59341 1.60256 1.62589 1.63475 1.65380 1.69000 1.70790 1.73717 1.76545 1.80616 1.82760 2.01533 2.01883 2.03469 2.03745 2.05869 2.21427 2.27823 2.29327 2.30146 2.35772 2.36266 2.42325 2.54023 2.56889 2.57813 2.59082 2.60539 2.68957 2.70468 2.72475 2.73930 2.74471 2.77483 2.80893 3.06781 3.07224 3.07960 3.09593 3.11123 3.11563 3.12485 3.14009 3.14614 3.14765 3.17623 3.20354 3.29073 3.30414 3.31360 3.32435 3.34160 3.35988 3.68074 3.68336 3.70355 3.71648 3.73104 3.73900 3.88774 3.89677 3.90287 3.90959 3.92885 3.93678 4.98665 4.99343 5.00482 5.00707 5.02349 5.03674 5.34662 5.36639 5.39987 5.41320 5.42880 5.48196 5.64524 5.65067 5.65479 5.66483 5.68657 5.73399 49.86652 49.88864 49.89186 49.90509 49.91581 49.95187 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.793298 0.385118 0.408760 0.413789 0.312406 0.421836 -0.726275 0.310685 -0.775739 0.433156 0.412107 0.344348 -0.737949 0.418718 -0.732238 0.321411 -0.732466 0.315633 -0.00000 -5.63800585e-01 1.67977187e+00 -1.40453193e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4330 4.2696 -3.5700 5.7469 -52.5504 -35.4330 -36.0593 -1.9703 -2.7598 13.5006 -11.2028 5.9146 5.2883 -1.9703 -2.7598 13.5006 -32.0293 25.9458 -13.4952 -13.3442 28.2288 -13.8685 12.9509 6.7646 -8.1038 -8.8609 -1024.7923 -461.3253 -181.7062 -74.5776 -1.9849 -0.6811 67.0426 -13.4253 47.0939 -226.9837 -144.6638 -88.2604 15.5262 -3.8453 21.3898 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -458.8774735 5.349E-9 6.846E-6 2.3837415,-7.7154026,5.3316611,0.4063024,10.4757207,-1.5696751 C01 [X(H12O6)] 1.1492449 1.8743478 -0.5275141 -0.000021247 0.000000965 0.000002418 0.000004774 -0.000000118 -0.000008643 0.000000766 0.000000215 -0.000002420 -0.000008093 -0.000002968 -0.000003930 -0.000004283 0.000000510 0.000000844 -0.000005872 -0.000004366 0.000001156 -0.000001538 0.000006928 0.000002202 0.000005762 0.000008688 -0.000002502 0.000004482 -0.000003542 0.000005812 -0.000002140 0.000000060 0.000004752 0.000012131 0.000008060 -0.000005097 -0.000000139 -0.000012378 -0.000000057 0.000000118 0.000002979 -0.000009068 -0.000003757 0.000009549 0.000019060 0.000016373 0.000007172 0.000003102 0.000006080 -0.000003115 -0.000005408 -0.000002767 -0.000009826 -0.000001382 -0.000000649 -0.000008815 -0.000000838 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.0645,-1.0592,.9225;-.1313,-.7996,1.0563;-1.5451,-.2049,.9123;.9348,1.5354,.8761;-1.2413,-1.2536,-2.268;1.0103,-1.3312,-1.7524;-2.1645,1.5254,.8945;-2.5799,1.7313,.0481;1.5949,-.1301,.9227;1.8382,-.4634,.0262;-1.2614,1.9124,.8374;2.3218,-.3677,1.5109;-.705,-1.82,-1.6997;-.9219,-1.5421,-.7781;.4551,2.3857,.7691;.7135,2.9226,1.5282;1.9549,-1.0899,-1.612;2.1283,-.3656,-2.2258; Gaussian 16 GINC-CIBELES20 LAMSABHI Optimization 6Agua-solo CONF33 water EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.0645,-1.0592,.9225;-.1313,-.7996,1.0563;-1.5451,-.2049,.9123;.9348,1.5354,.8761;-1.2413,-1.2536,-2.268;1.0103,-1.3312,-1.7524;-2.1645,1.5254,.8945;-2.5799,1.7313,.0481;1.5949,-.1301,.9227;1.8382,-.4634,.0262;-1.2614,1.9124,.8374;2.3218,-.3677,1.5109;-.705,-1.82,-1.6997;-.9219,-1.5421,-.7781;.4551,2.3857,.7691;.7135,2.9226,1.5282;1.9549,-1.0899,-1.612;2.1283,-.3656,-2.2258; Optimization 6Agua-solo CONF33 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF33/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 4 4 5 6 6 7 7 9 9 10 11 13 15 17 2 3 14 7 9 15 13 13 17 8 11 10 12 17 15 14 16 18 0.9779 0.9803 1.7736 1.8379 1.7921 0.9821 0.965 1.7843 0.985 0.9651 0.9843 0.9869 0.9648 1.7579 1.7818 0.9867 0.965 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 3 8 4 4 10 5 5 6 4 4 11 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 14 14 8 11 11 10 12 12 6 14 14 11 16 16 10 18 18 103.7621 97.2817 105.4711 110.7567 93.5258 105.0818 112.4023 121.4827 106.5491 110.8567 105.2236 99.3061 103.6751 105.3728 112.0625 99.0014 105.3966 109.7035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 9 13 9 7 1 1 9 13 9 7 1 3 4 6 10 11 14 3 4 6 10 11 14 7 15 17 17 15 13 7 15 17 17 15 13 4 3 2 1 1 4 4 3 2 1 1 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.3411 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.215 170.9186 169.8646 172.21 175.3314 180.1426 184.8512 175.6307 177.1606 181.0411 172.0738 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 14 14 2 2 3 3 3 3 8 8 10 10 12 12 4 4 12 12 5 5 14 14 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 7 7 7 7 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 8 11 8 11 5 6 5 6 4 16 4 16 11 16 11 16 6 18 6 18 10 18 10 18 117.5451 11.1811 17.744 -88.6201 -117.1005 -3.2272 -11.1852 102.6881 -6.2572 -118.3007 -117.5823 130.3741 97.9564 -144.3731 -132.5561 -14.8856 -80.0303 28.5746 140.8285 -110.5666 107.7342 -4.8046 -1.8486 -114.3875 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00020 0.00072 0.00102 0.00209 0.00258 0.00302 0.00380 0.00547 0.00597 0.00700 0.00827 0.00967 0.01103 0.01145 0.01195 0.01238 0.01286 0.01442 0.01498 0.01643 0.01764 0.01821 0.01934 0.02032 0.02098 0.02140 0.02250 0.02909 0.04965 0.05970 0.06238 0.06711 0.07151 0.07888 0.08918 0.18517 0.42934 0.44488 0.44818 0.45393 0.45781 0.46924 0.47646 0.52672 0.52689 0.52718 0.52734 0.52846 Angle between quadratic step and forces= 65.75 degrees. 1 2 0.00059782 0.00000029 0.00000022 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.84799 1.85243 3.35157 3.47317 3.38663 1.85596 1.82362 3.37192 1.86142 1.82369 1.85998 1.86491 1.82326 3.32186 3.36710 1.86468 1.82363 1.82372 1.81099 1.69789 1.84082 1.93307 1.63233 1.83402 1.96179 2.12027 1.85963 1.93481 1.83650 1.73322 1.80947 1.83910 1.95586 1.72790 1.83952 1.91469 2.97301 3.00572 2.98309 2.96470 3.00563 3.06011 3.14408 3.22626 3.06533 3.09204 3.15976 3.00325 2.05155 0.19515 0.30969 -1.54671 -2.04379 -0.05633 -0.19522 1.79224 -0.10921 -2.06474 -2.05220 2.27546 1.70966 -2.51979 -2.31354 -0.25980 -1.39679 0.49872 2.45792 -1.92975 1.88032 -0.08386 -0.03226 -1.99644 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00047 0.00010 0.00041 -0.00003 -0.00000 -0.00037 0.00002 0.00000 0.00001 -0.00003 0.00001 0.00034 0.00013 0.00006 -0.00001 -0.00000 -0.00003 -0.00057 -0.00010 -0.00003 0.00025 -0.00001 -0.00058 0.00093 -0.00006 0.00043 0.00003 0.00033 -0.00053 -0.00002 -0.00041 -0.00024 0.00000 0.00030 0.00004 0.00044 0.00002 -0.00007 -0.00001 0.00006 0.00003 0.00017 -0.00007 0.00024 0.00025 0.00003 -0.00017 -0.00028 0.00045 0.00034 -0.00123 -0.00058 -0.00147 -0.00082 0.00003 0.00054 -0.00004 0.00047 0.00010 -0.00054 0.00012 -0.00051 -0.00058 -0.00060 -0.00133 -0.00136 0.00082 0.00059 0.00049 0.00026 0.00003 -0.00001 -0.00047 0.00010 0.00041 -0.00003 -0.00000 -0.00037 0.00002 0.00000 0.00001 -0.00003 0.00001 0.00034 0.00013 0.00006 -0.00001 -0.00000 -0.00003 -0.00057 -0.00010 -0.00003 0.00025 -0.00001 -0.00058 0.00093 -0.00006 0.00043 0.00003 0.00033 -0.00053 -0.00002 -0.00041 -0.00024 0.00000 0.00030 0.00004 0.00044 0.00002 -0.00007 -0.00001 0.00006 0.00003 0.00017 -0.00007 0.00024 0.00025 0.00003 -0.00017 -0.00028 0.00045 0.00034 -0.00123 -0.00058 -0.00147 -0.00082 0.00003 0.00054 -0.00004 0.00047 0.00010 -0.00054 0.00012 -0.00051 -0.00058 -0.00060 -0.00133 -0.00136 0.00082 0.00059 0.00049 0.00026 1.84802 1.85242 3.35110 3.47327 3.38704 1.85593 1.82362 3.37155 1.86143 1.82369 1.86000 1.86488 1.82326 3.32220 3.36723 1.86473 1.82362 1.82372 1.81096 1.69732 1.84072 1.93304 1.63259 1.83401 1.96121 2.12121 1.85957 1.93525 1.83652 1.73354 1.80895 1.83908 1.95545 1.72766 1.83952 1.91499 2.97306 3.00615 2.98311 2.96463 3.00563 3.06017 3.14411 3.22643 3.06526 3.09228 3.16001 3.00329 2.05137 0.19487 0.31014 -1.54637 -2.04502 -0.05690 -0.19669 1.79143 -0.10918 -2.06420 -2.05224 2.27593 1.70976 -2.52033 -2.31342 -0.26032 -1.39737 0.49812 2.45659 -1.93111 1.88114 -0.08327 -0.03177 -1.99618 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000004 0.002169 0.000598 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.451411e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 288.1539699438 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0136987870 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.977915 0.000000 0.980264 1.540560 0.000000 3.275923 2.573180 3.029832 0.000000 3.201276 3.534023 3.362482 4.732788 0.000000 3.396183 3.078133 3.859960 3.890059 2.311118 0.000000 2.809105 3.092894 1.837920 3.099409 4.310042 5.024524 0.000000 3.293606 3.663018 2.359339 3.616226 4.008177 5.050736 0.965055 0.000000 2.817025 1.856226 3.140850 1.792126 4.414312 2.990091 4.107845 4.653821 0.000000 3.095783 2.247826 3.506893 2.352375 3.920548 2.145259 4.553104 4.933180 0.986866 0.000000 2.979392 2.946217 2.137574 2.228633 4.434835 4.731702 0.984261 1.547387 3.512426 3.988702 0.000000 3.505917 2.531899 3.916310 2.438977 5.268763 3.646581 4.908248 5.529197 0.964827 1.564357 4.300193 0.000000 2.753934 2.994386 3.183868 4.536826 0.965018 1.784345 4.477927 4.379666 3.875850 3.359613 4.547279 4.645276 0.000000 1.773574 2.131090 2.243661 3.956625 1.550809 2.174164 3.708290 3.761209 3.349679 3.070552 3.828725 4.140030 0.986744 0.000000 3.768320 3.251522 3.276025 0.982130 5.034482 4.525692 2.760102 3.187340 2.766198 3.253036 1.781795 3.408261 5.012866 4.440447 0.000000 4.402619 3.845881 3.906629 1.548663 5.972665 5.380085 3.261439 3.802192 3.234504 3.871115 2.323314 3.662346 5.909633 5.284600 0.965023 0.000000 3.942305 3.399490 4.405162 3.758168 3.266894 0.985020 5.485639 5.592796 2.734159 1.757853 5.035705 3.226252 2.759685 3.029151 4.472046 5.244240 0.000000 4.537277 4.008267 4.833955 3.828852 3.484857 1.551258 5.633856 5.633319 3.202001 2.272738 5.105147 3.741671 3.227928 3.575390 4.397587 5.187110 0.965072 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1999,-1.2428,1.2475;-.062,-.2755,1.2891;-1.0119,-1.3395,.707;-1.1831,1.5747,-.1042;1.6226,-2.059,-1.2545;2.354,.0312,-.5934;-2.5073,-1.2164,-.3544;-2.3656,-1.663,-1.1981;.2672,1.519,.947;1.1041,1.4432,.4296;-2.3685,-.2606,-.544;.4234,2.1865,1.6259;1.9443,-1.6968,-.42;1.1446,-1.6145,.1522;-1.9386,1.4594,-.7211;-2.6318,2.0424,-.3884;2.5062,1.0027,-.5349;2.3988,1.3335,-1.4351; 1.8282603 1.1790070 0.8873926 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 4.34D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877473513044 -458.877473513 1 4.572895033113e+02 -1.661395033541e+03 4.570798333356e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5484 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929611. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.52D+01 1.18D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 9.37D-01 1.47D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 9.79D-03 1.37D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 2.83D-05 6.58D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.31D-08 2.08D-05. 29 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 4.94D-11 8.38D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 3.53D-14 2.52D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 302 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.602 0.605 65.786 -0.545 1.193 61.865 59.183 0.615 61.032 -0.253 2.131 58.510 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1206.800S Fri Sep 30 03:12:18 2022 -19.12953 -19.12461 -19.12458 -19.12252 -19.12180 -19.11348 -1.02658 -1.01707 -1.01302 -1.00601 -1.00360 -0.99241 -0.54408 -0.53646 -0.53149 -0.52954 -0.52571 -0.51871 -0.43497 -0.41412 -0.40436 -0.40122 -0.39097 -0.37428 -0.33070 -0.32650 -0.32297 -0.32173 -0.32069 -0.31390 0.00900 0.04655 0.05157 0.07318 0.08359 0.10042 0.11252 0.12044 0.12355 0.14831 0.14993 0.15232 0.16115 0.16303 0.16795 0.19050 0.19326 0.19889 0.20946 0.22315 0.23075 0.23269 0.24220 0.25315 0.26285 0.26769 0.27433 0.28464 0.28951 0.29723 0.31080 0.34906 0.35192 0.41306 0.45057 0.46726 0.49560 0.50303 0.51395 0.53177 0.54077 0.55701 0.57814 0.60405 0.61013 0.62605 0.62789 0.64858 0.92204 0.94708 0.95267 0.96543 0.97731 0.98784 0.99576 1.00174 1.01214 1.03813 1.04906 1.06623 1.07189 1.08075 1.08667 1.09666 1.10471 1.11135 1.19754 1.22064 1.25236 1.26733 1.27960 1.29440 1.30687 1.32188 1.33583 1.35315 1.37262 1.38620 1.40717 1.42168 1.43561 1.45146 1.45977 1.54510 1.57077 1.59341 1.60256 1.62589 1.63475 1.65380 1.69000 1.70790 1.73717 1.76545 1.80616 1.82760 2.01533 2.01883 2.03469 2.03745 2.05869 2.21427 2.27823 2.29327 2.30146 2.35772 2.36266 2.42325 2.54023 2.56889 2.57813 2.59082 2.60539 2.68957 2.70468 2.72475 2.73930 2.74471 2.77483 2.80893 3.06781 3.07224 3.07960 3.09593 3.11123 3.11563 3.12485 3.14009 3.14614 3.14765 3.17623 3.20354 3.29073 3.30414 3.31360 3.32435 3.34160 3.35988 3.68074 3.68336 3.70355 3.71648 3.73104 3.73900 3.88774 3.89677 3.90287 3.90959 3.92885 3.93678 4.98665 4.99343 5.00482 5.00707 5.02349 5.03674 5.34662 5.36639 5.39987 5.41320 5.42880 5.48196 5.64524 5.65067 5.65479 5.66483 5.68657 5.73399 49.86652 49.88864 49.89186 49.90509 49.91581 49.95187 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.793298 0.385118 0.408760 0.413789 0.312406 0.421835 -0.726275 0.310685 -0.775739 0.433156 0.412107 0.344348 -0.737949 0.418718 -0.732238 0.321411 -0.732466 0.315633 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.000579 -0.003483 0.001765 -0.006826 0.002962 0.005003 -0.00000 -5.63800462e-01 1.67977188e+00 -1.40453187e+00 6.46018107e+01 6.04568920e-01 6.57857523e+01 -5.44759945e-01 1.19337705e+00 6.18646957e+01 -7.8160 -6.8510 -0.0011 0.0003 0.0009 8.9400 27.0539 32.5241 50.5896 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7644 31.1557 50.0528 71.5649 92.0693 173.8665 186.2643 194.7130 214.4197 215.9308 225.0817 232.7394 239.4124 245.9938 255.9155 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EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.0645,-1.0592,.9225;-.1313,-.7996,1.0563;-1.5451,-.2049,.9123;.9348,1.5354,.8761;-1.2413,-1.2536,-2.268;1.0103,-1.3312,-1.7524;-2.1645,1.5254,.8945;-2.5799,1.7313,.0481;1.5949,-.1301,.9227;1.8382,-.4634,.0262;-1.2614,1.9124,.8374;2.3218,-.3677,1.5109;-.705,-1.82,-1.6997;-.9219,-1.5421,-.7781;.4551,2.3857,.7691;.7135,2.9226,1.5282;1.9549,-1.0899,-1.612;2.1283,-.3656,-2.2258; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-solo CONF33 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 288.1539699438 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0136987870 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977915 0.000000 0.980264 1.540560 0.000000 3.275923 2.573180 3.029832 0.000000 3.201276 3.534023 3.362482 4.732788 0.000000 3.396183 3.078133 3.859960 3.890059 2.311118 0.000000 2.809105 3.092894 1.837920 3.099409 4.310042 5.024524 0.000000 3.293606 3.663018 2.359339 3.616226 4.008177 5.050736 0.965055 0.000000 2.817025 1.856226 3.140850 1.792126 4.414312 2.990091 4.107845 4.653821 0.000000 3.095783 2.247826 3.506893 2.352375 3.920548 2.145259 4.553104 4.933180 0.986866 0.000000 2.979392 2.946217 2.137574 2.228633 4.434835 4.731702 0.984261 1.547387 3.512426 3.988702 0.000000 3.505917 2.531899 3.916310 2.438977 5.268763 3.646581 4.908248 5.529197 0.964827 1.564357 4.300193 0.000000 2.753934 2.994386 3.183868 4.536826 0.965018 1.784345 4.477927 4.379666 3.875850 3.359613 4.547279 4.645276 0.000000 1.773574 2.131090 2.243661 3.956625 1.550809 2.174164 3.708290 3.761209 3.349679 3.070552 3.828725 4.140030 0.986744 0.000000 3.768320 3.251522 3.276025 0.982130 5.034482 4.525692 2.760102 3.187340 2.766198 3.253036 1.781795 3.408261 5.012866 4.440447 0.000000 4.402619 3.845881 3.906629 1.548663 5.972665 5.380085 3.261439 3.802192 3.234504 3.871115 2.323314 3.662346 5.909633 5.284600 0.965023 0.000000 3.942305 3.399490 4.405162 3.758168 3.266894 0.985020 5.485639 5.592796 2.734159 1.757853 5.035705 3.226252 2.759685 3.029151 4.472046 5.244240 0.000000 4.537277 4.008267 4.833955 3.828852 3.484857 1.551258 5.633856 5.633319 3.202001 2.272738 5.105147 3.741671 3.227928 3.575390 4.397587 5.187110 0.965072 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1999,-1.2428,1.2475;-.062,-.2755,1.2891;-1.0119,-1.3395,.707;-1.1831,1.5747,-.1042;1.6226,-2.059,-1.2545;2.354,.0312,-.5934;-2.5073,-1.2164,-.3544;-2.3656,-1.663,-1.1981;.2672,1.519,.947;1.1041,1.4432,.4296;-2.3685,-.2606,-.544;.4234,2.1865,1.6259;1.9443,-1.6968,-.42;1.1446,-1.6145,.1522;-1.9386,1.4594,-.7211;-2.6318,2.0424,-.3884;2.5062,1.0027,-.5349;2.3988,1.3335,-1.4351; 1.8282603 1.1790070 0.8873926 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 4.34D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877473513050 -458.877473513 1 4.572895057346e+02 -1.661395034347e+03 4.570798317182e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT42.300S Fri Sep 30 03:12:23 2022 -19.12953 -19.12461 -19.12458 -19.12252 -19.12180 -19.11348 -1.02658 -1.01707 -1.01302 -1.00601 -1.00360 -0.99241 -0.54408 -0.53646 -0.53149 -0.52954 -0.52571 -0.51871 -0.43497 -0.41412 -0.40436 -0.40122 -0.39097 -0.37428 -0.33070 -0.32650 -0.32297 -0.32173 -0.32069 -0.31390 0.00900 0.04655 0.05157 0.07318 0.08359 0.10042 0.11252 0.12044 0.12355 0.14831 0.14993 0.15232 0.16115 0.16303 0.16795 0.19050 0.19326 0.19889 0.20946 0.22315 0.23075 0.23269 0.24220 0.25315 0.26285 0.26769 0.27433 0.28464 0.28951 0.29723 0.31080 0.34906 0.35192 0.41306 0.45057 0.46726 0.49560 0.50303 0.51395 0.53177 0.54077 0.55701 0.57814 0.60405 0.61013 0.62605 0.62789 0.64858 0.92204 0.94708 0.95267 0.96543 0.97731 0.98784 0.99576 1.00174 1.01214 1.03813 1.04906 1.06623 1.07189 1.08075 1.08667 1.09666 1.10471 1.11135 1.19754 1.22064 1.25236 1.26733 1.27960 1.29440 1.30687 1.32188 1.33583 1.35315 1.37262 1.38620 1.40717 1.42168 1.43561 1.45146 1.45977 1.54510 1.57077 1.59341 1.60256 1.62589 1.63475 1.65380 1.69000 1.70790 1.73717 1.76545 1.80616 1.82760 2.01533 2.01883 2.03469 2.03745 2.05869 2.21427 2.27823 2.29327 2.30146 2.35772 2.36266 2.42325 2.54023 2.56889 2.57813 2.59082 2.60539 2.68957 2.70468 2.72475 2.73930 2.74471 2.77483 2.80893 3.06781 3.07224 3.07960 3.09593 3.11123 3.11563 3.12485 3.14009 3.14614 3.14765 3.17623 3.20354 3.29073 3.30414 3.31360 3.32435 3.34160 3.35988 3.68074 3.68336 3.70355 3.71648 3.73104 3.73900 3.88774 3.89677 3.90287 3.90959 3.92885 3.93678 4.98665 4.99343 5.00482 5.00707 5.02349 5.03674 5.34662 5.36639 5.39987 5.41320 5.42880 5.48196 5.64524 5.65067 5.65479 5.66483 5.68657 5.73399 49.86652 49.88864 49.89186 49.90509 49.91581 49.95187 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.793298 0.385118 0.408760 0.413789 0.312406 0.421836 -0.726275 0.310685 -0.775739 0.433156 0.412107 0.344348 -0.737949 0.418718 -0.732238 0.321411 -0.732466 0.315633 -0.00000 -1.4330 4.2696 -3.5700 5.7469 -52.5504 -35.4330 -36.0593 -1.9703 -2.7598 13.5006 -11.2028 5.9146 5.2883 -1.9703 -2.7598 13.5006 -32.0293 25.9458 -13.4952 -13.3442 28.2288 -13.8685 12.9509 6.7646 -8.1038 -8.8609 -1024.7923 -461.3253 -181.7062 -74.5776 -1.9849 -0.6811 67.0426 -13.4253 47.0939 -226.9837 -144.6638 -88.2604 15.5262 -3.8453 21.3898 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES20 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF33water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8774735 RMSD=9.026e-10 Dipole=1.1492449,1.8743479,-0.5275141 Quadrupole=2.3837413,-7.7154026,5.3316613,0.4063026,10.4757208,-1.5696752 PG=C01 [X(H12O6)] 0 -1.0645291105 -1.0592203333 0.9224979467 0 -0.1312569415 -0.7995876228 1.0563296685 0 -1.5450887832 -0.2048930222 0.9123019831 0 0.9348019759 1.5354266496 0.8761010666 0 -1.2412825915 -1.2536051665 -2.2679790447 0 1.0102650697 -1.3312119031 -1.752443153 0 -2.1645362395 1.5254014208 0.8944859252 0 -2.5798953827 1.7312774364 0.0480685707 0 1.5948530018 -0.1300708793 0.9226571888 0 1.8381534486 -0.4634051716 0.0262210694 0 -1.2613688131 1.9124443431 0.8374181273 0 2.3217834236 -0.3677212842 1.5108618279 0 -0.7050209801 -1.8199877692 -1.6997410433 0 -0.9218729471 -1.54211632 -0.778097364 0 0.4550645886 2.3857092956 0.7690922704 0 0.713537855 2.9225712603 1.5281969743 0 1.9548944485 -1.0899052423 -1.6120447753 0 2.1282745146 -0.3656088355 -2.2258013709 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.0645,-1.0592,.9225;-.1313,-.7996,1.0563;-1.5451,-.2049,.9123;.9348,1.5354,.8761;-1.2413,-1.2536,-2.268;1.0103,-1.3312,-1.7524;-2.1645,1.5254,.8945;-2.5799,1.7313,.0481;1.5949,-.1301,.9227;1.8382,-.4634,.0262;-1.2614,1.9124,.8374;2.3218,-.3677,1.5109;-.705,-1.82,-1.6997;-.9219,-1.5421,-.7781;.4551,2.3857,.7691;.7135,2.9226,1.5282;1.9549,-1.0899,-1.612;2.1283,-.3656,-2.2258; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-solo CONF33 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 288.1539699438 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0136987870 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977915 0.000000 0.980264 1.540560 0.000000 3.275923 2.573180 3.029832 0.000000 3.201276 3.534023 3.362482 4.732788 0.000000 3.396183 3.078133 3.859960 3.890059 2.311118 0.000000 2.809105 3.092894 1.837920 3.099409 4.310042 5.024524 0.000000 3.293606 3.663018 2.359339 3.616226 4.008177 5.050736 0.965055 0.000000 2.817025 1.856226 3.140850 1.792126 4.414312 2.990091 4.107845 4.653821 0.000000 3.095783 2.247826 3.506893 2.352375 3.920548 2.145259 4.553104 4.933180 0.986866 0.000000 2.979392 2.946217 2.137574 2.228633 4.434835 4.731702 0.984261 1.547387 3.512426 3.988702 0.000000 3.505917 2.531899 3.916310 2.438977 5.268763 3.646581 4.908248 5.529197 0.964827 1.564357 4.300193 0.000000 2.753934 2.994386 3.183868 4.536826 0.965018 1.784345 4.477927 4.379666 3.875850 3.359613 4.547279 4.645276 0.000000 1.773574 2.131090 2.243661 3.956625 1.550809 2.174164 3.708290 3.761209 3.349679 3.070552 3.828725 4.140030 0.986744 0.000000 3.768320 3.251522 3.276025 0.982130 5.034482 4.525692 2.760102 3.187340 2.766198 3.253036 1.781795 3.408261 5.012866 4.440447 0.000000 4.402619 3.845881 3.906629 1.548663 5.972665 5.380085 3.261439 3.802192 3.234504 3.871115 2.323314 3.662346 5.909633 5.284600 0.965023 0.000000 3.942305 3.399490 4.405162 3.758168 3.266894 0.985020 5.485639 5.592796 2.734159 1.757853 5.035705 3.226252 2.759685 3.029151 4.472046 5.244240 0.000000 4.537277 4.008267 4.833955 3.828852 3.484857 1.551258 5.633856 5.633319 3.202001 2.272738 5.105147 3.741671 3.227928 3.575390 4.397587 5.187110 0.965072 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1999,-1.2428,1.2475;-.062,-.2755,1.2891;-1.0119,-1.3395,.707;-1.1831,1.5747,-.1042;1.6226,-2.059,-1.2545;2.354,.0312,-.5934;-2.5073,-1.2164,-.3544;-2.3656,-1.663,-1.1981;.2672,1.519,.947;1.1041,1.4432,.4296;-2.3685,-.2606,-.544;.4234,2.1865,1.6259;1.9443,-1.6968,-.42;1.1446,-1.6145,.1522;-1.9386,1.4594,-.7211;-2.6318,2.0424,-.3884;2.5062,1.0027,-.5349;2.3988,1.3335,-1.4351; 1.8282603 1.1790070 0.8873926 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 4.34D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877473513050 -458.877473513 1 4.572895057346e+02 -1.661395034347e+03 4.570798317182e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8591 157.76 0.0295 0.000 30 31 0.69252 -458.588655594 2 Singlet-A 8.0143 154.70 0.0118 0.000 27 31 -0.34343 28 31 0.57808 3 Singlet-A 8.0299 154.40 0.0317 0.000 28 31 -0.13015 28 32 -0.10688 29 31 0.65730 30 32 -0.10193 4 Singlet-A 8.0780 153.48 0.1228 0.000 27 31 0.57837 28 31 0.32574 29 31 0.11800 29 32 -0.12847 5 Singlet-A 8.1567 152.00 0.1164 0.000 26 31 0.66634 26 32 0.14421 6 Singlet-A 8.2635 150.04 0.1673 0.000 25 31 0.67615 25 33 0.11874 7 Singlet-A 8.9989 137.78 0.0110 0.000 28 32 0.12460 29 31 0.15874 29 32 0.13330 29 33 0.14449 30 32 0.59885 30 33 0.15086 8 Singlet-A 9.0507 136.99 0.0130 0.000 29 32 0.26231 29 35 0.10273 30 32 -0.19687 30 33 0.55282 9 Singlet-A 9.1159 136.01 0.0337 0.000 27 31 0.15630 27 32 0.32629 27 33 -0.11837 28 32 -0.26276 28 33 0.17785 29 32 0.38723 30 33 -0.18171 10 Singlet-A 9.1308 135.79 0.0166 0.000 27 32 -0.16555 27 33 0.12795 28 31 0.12663 28 32 0.36693 28 33 0.13049 29 32 0.28039 29 33 0.25243 30 32 -0.17246 30 33 -0.26065 11 Singlet-A 9.1809 135.05 0.0045 0.000 24 31 -0.10449 26 32 0.22501 27 32 0.42254 28 32 0.29616 29 31 0.10994 29 32 -0.18998 29 33 0.10973 30 32 -0.18950 12 Singlet-A 9.2254 134.39 0.0166 0.000 24 31 0.10439 26 31 0.15528 26 32 -0.33228 27 32 0.12070 27 33 -0.12904 28 33 -0.28120 29 33 0.38392 30 33 0.18177 13 Singlet-A 9.2812 133.59 0.0401 0.000 24 31 -0.14811 25 32 -0.16752 25 33 -0.17013 26 32 0.11153 27 32 0.20224 27 33 0.44454 28 33 -0.30996 14 Singlet-A 9.3398 132.75 0.0185 0.000 26 32 0.21103 27 32 -0.10222 27 33 0.14168 28 32 -0.34989 28 33 0.27045 29 32 -0.17730 29 33 0.41186 15 Singlet-A 9.3604 132.46 0.0181 0.000 25 32 0.10530 26 32 0.42232 27 32 -0.18988 27 33 -0.27247 28 33 -0.33486 29 32 0.20710 29 33 0.10515 16 Singlet-A 9.4147 131.69 0.0122 0.000 24 31 -0.34360 25 31 -0.10769 25 32 -0.12702 25 33 0.50316 25 34 0.10422 26 33 -0.13987 28 33 -0.10737 17 Singlet-A 9.4498 131.20 0.0190 0.000 25 32 0.55234 26 33 -0.32333 27 33 0.19227 29 33 0.10103 18 Singlet-A 9.4589 131.08 0.0109 0.000 24 31 0.10534 25 32 0.24436 25 33 0.24528 26 33 0.51981 27 33 0.22032 19 Singlet-A 9.5371 130.00 0.0457 0.000 24 31 0.52232 25 32 -0.16208 25 33 0.21496 26 32 0.12922 26 33 -0.20631 27 32 0.10800 27 33 0.10186 30 34 -0.18153 20 Singlet-A 9.6633 128.30 0.0189 0.000 24 31 0.14758 30 34 0.63945 30 36 0.13916 PT1205.800S Fri Sep 30 03:14:56 2022 -19.12953 -19.12461 -19.12458 -19.12252 -19.12180 -19.11348 -1.02658 -1.01707 -1.01302 -1.00601 -1.00360 -0.99241 -0.54408 -0.53646 -0.53149 -0.52954 -0.52571 -0.51871 -0.43497 -0.41412 -0.40436 -0.40122 -0.39097 -0.37428 -0.33070 -0.32650 -0.32297 -0.32173 -0.32069 -0.31390 0.00900 0.04655 0.05157 0.07318 0.08359 0.10042 0.11252 0.12044 0.12355 0.14831 0.14993 0.15232 0.16115 0.16303 0.16795 0.19050 0.19326 0.19889 0.20946 0.22315 0.23075 0.23269 0.24220 0.25315 0.26285 0.26769 0.27433 0.28464 0.28951 0.29723 0.31080 0.34906 0.35192 0.41306 0.45057 0.46726 0.49560 0.50303 0.51395 0.53177 0.54077 0.55701 0.57814 0.60405 0.61013 0.62605 0.62789 0.64858 0.92204 0.94708 0.95267 0.96543 0.97731 0.98784 0.99576 1.00174 1.01214 1.03813 1.04906 1.06623 1.07189 1.08075 1.08667 1.09666 1.10471 1.11135 1.19754 1.22064 1.25236 1.26733 1.27960 1.29440 1.30687 1.32188 1.33583 1.35315 1.37262 1.38620 1.40717 1.42168 1.43561 1.45146 1.45977 1.54510 1.57077 1.59341 1.60256 1.62589 1.63475 1.65380 1.69000 1.70790 1.73717 1.76545 1.80616 1.82760 2.01533 2.01883 2.03469 2.03745 2.05869 2.21427 2.27823 2.29327 2.30146 2.35772 2.36266 2.42325 2.54023 2.56889 2.57813 2.59082 2.60539 2.68957 2.70468 2.72475 2.73930 2.74471 2.77483 2.80893 3.06781 3.07224 3.07960 3.09593 3.11123 3.11563 3.12485 3.14009 3.14614 3.14765 3.17623 3.20354 3.29073 3.30414 3.31360 3.32435 3.34160 3.35988 3.68074 3.68336 3.70355 3.71648 3.73104 3.73900 3.88774 3.89677 3.90287 3.90959 3.92885 3.93678 4.98665 4.99343 5.00482 5.00707 5.02349 5.03674 5.34662 5.36639 5.39987 5.41320 5.42880 5.48196 5.64524 5.65067 5.65479 5.66483 5.68657 5.73399 49.86652 49.88864 49.89186 49.90509 49.91581 49.95187 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.793298 0.385118 0.408760 0.413789 0.312406 0.421836 -0.726275 0.310685 -0.775739 0.433156 0.412107 0.344348 -0.737949 0.418718 -0.732238 0.321411 -0.732466 0.315633 -0.00000 -1.4330 4.2696 -3.5700 5.7469 -52.5504 -35.4330 -36.0593 -1.9703 -2.7598 13.5006 -11.2028 5.9146 5.2883 -1.9703 -2.7598 13.5006 -32.0293 25.9458 -13.4952 -13.3442 28.2288 -13.8685 12.9509 6.7646 -8.1038 -8.8609 -1024.7923 -461.3253 -181.7062 -74.5776 -1.9849 -0.6811 67.0426 -13.4253 47.0939 -226.9837 -144.6638 -88.2604 15.5262 -3.8453 21.3898 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES20 LAMSABHI 30-Sep-2022 0 Electronicspectrum 6Agua-solo CONF33 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8774735 RMSD=9.026e-10 PG=C01 [X(H12O6)] 0 -1.0645291105 -1.0592203333 0.9224979467 0 -0.1312569415 -0.7995876228 1.0563296685 0 -1.5450887832 -0.2048930222 0.9123019831 0 0.9348019759 1.5354266496 0.8761010666 0 -1.2412825915 -1.2536051665 -2.2679790447 0 1.0102650697 -1.3312119031 -1.752443153 0 -2.1645362395 1.5254014208 0.8944859252 0 -2.5798953827 1.7312774364 0.0480685707 0 1.5948530018 -0.1300708793 0.9226571888 0 1.8381534486 -0.4634051716 0.0262210694 0 -1.2613688131 1.9124443431 0.8374181273 0 2.3217834236 -0.3677212842 1.5108618279 0 -0.7050209801 -1.8199877692 -1.6997410433 0 -0.9218729471 -1.54211632 -0.778097364 0 0.4550645886 2.3857092956 0.7690922704 0 0.713537855 2.9225712603 1.5281969743 0 1.9548944485 -1.0899052423 -1.6120447753 0 2.1282745146 -0.3656088355 -2.2258013709 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.0645,-1.0592,.9225;-.1313,-.7996,1.0563;-1.5451,-.2049,.9123;.9348,1.5354,.8761;-1.2413,-1.2536,-2.268;1.0103,-1.3312,-1.7524;-2.1645,1.5254,.8945;-2.5799,1.7313,.0481;1.5949,-.1301,.9227;1.8382,-.4634,.0262;-1.2614,1.9124,.8374;2.3218,-.3677,1.5109;-.705,-1.82,-1.6997;-.9219,-1.5421,-.7781;.4551,2.3857,.7691;.7135,2.9226,1.5282;1.9549,-1.0899,-1.612;2.1283,-.3656,-2.2258; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-solo CONF33 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 288.1539699438 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0136987870 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977915 0.000000 0.980264 1.540560 0.000000 3.275923 2.573180 3.029832 0.000000 3.201276 3.534023 3.362482 4.732788 0.000000 3.396183 3.078133 3.859960 3.890059 2.311118 0.000000 2.809105 3.092894 1.837920 3.099409 4.310042 5.024524 0.000000 3.293606 3.663018 2.359339 3.616226 4.008177 5.050736 0.965055 0.000000 2.817025 1.856226 3.140850 1.792126 4.414312 2.990091 4.107845 4.653821 0.000000 3.095783 2.247826 3.506893 2.352375 3.920548 2.145259 4.553104 4.933180 0.986866 0.000000 2.979392 2.946217 2.137574 2.228633 4.434835 4.731702 0.984261 1.547387 3.512426 3.988702 0.000000 3.505917 2.531899 3.916310 2.438977 5.268763 3.646581 4.908248 5.529197 0.964827 1.564357 4.300193 0.000000 2.753934 2.994386 3.183868 4.536826 0.965018 1.784345 4.477927 4.379666 3.875850 3.359613 4.547279 4.645276 0.000000 1.773574 2.131090 2.243661 3.956625 1.550809 2.174164 3.708290 3.761209 3.349679 3.070552 3.828725 4.140030 0.986744 0.000000 3.768320 3.251522 3.276025 0.982130 5.034482 4.525692 2.760102 3.187340 2.766198 3.253036 1.781795 3.408261 5.012866 4.440447 0.000000 4.402619 3.845881 3.906629 1.548663 5.972665 5.380085 3.261439 3.802192 3.234504 3.871115 2.323314 3.662346 5.909633 5.284600 0.965023 0.000000 3.942305 3.399490 4.405162 3.758168 3.266894 0.985020 5.485639 5.592796 2.734159 1.757853 5.035705 3.226252 2.759685 3.029151 4.472046 5.244240 0.000000 4.537277 4.008267 4.833955 3.828852 3.484857 1.551258 5.633856 5.633319 3.202001 2.272738 5.105147 3.741671 3.227928 3.575390 4.397587 5.187110 0.965072 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1999,-1.2428,1.2475;-.062,-.2755,1.2891;-1.0119,-1.3395,.707;-1.1831,1.5747,-.1042;1.6226,-2.059,-1.2545;2.354,.0312,-.5934;-2.5073,-1.2164,-.3544;-2.3656,-1.663,-1.1981;.2672,1.519,.947;1.1041,1.4432,.4296;-2.3685,-.2606,-.544;.4234,2.1865,1.6259;1.9443,-1.6968,-.42;1.1446,-1.6145,.1522;-1.9386,1.4594,-.7211;-2.6318,2.0424,-.3884;2.5062,1.0027,-.5349;2.3988,1.3335,-1.4351; 1.8282603 1.1790070 0.8873926 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 342 RedAO= T EigKep= 2.81D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.882150891835 -458.893864879140 -0.011713987305 -458.893919382883 -0.000054503743 -458.893930205708 -0.000010822826 -458.893936267870 -0.000006062162 -458.893936309405 -0.000000041535 -458.893936315828 -0.000000006423 -458.893936316109 -0.000000000281 -458.893936316 8 4.572484125532e+02 -1.661508654292e+03 4.572180820414e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284982 LenY= 1415141657 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT416.900S Fri Sep 30 03:15:48 2022 -19.12924 -19.12440 -19.12438 -19.12229 -19.12157 -19.11338 -1.02563 -1.01599 -1.01198 -1.00497 -1.00245 -0.99129 -0.54303 -0.53534 -0.53032 -0.52839 -0.52451 -0.51764 -0.43501 -0.41427 -0.40449 -0.40148 -0.39128 -0.37457 -0.33099 -0.32670 -0.32322 -0.32195 -0.32095 -0.31415 0.00784 0.04539 0.04957 0.07125 0.08201 0.09835 0.11149 0.11966 0.12244 0.14716 0.14856 0.15100 0.15961 0.16175 0.16598 0.18900 0.19184 0.19704 0.20783 0.21955 0.22800 0.23044 0.23920 0.24656 0.26044 0.26469 0.27257 0.28163 0.28738 0.29276 0.30316 0.33694 0.34130 0.38537 0.43359 0.44700 0.46837 0.47254 0.49254 0.49403 0.50813 0.52144 0.52449 0.54429 0.55739 0.56174 0.56430 0.58927 0.60368 0.61046 0.64554 0.67649 0.68737 0.70255 0.71342 0.71863 0.73675 0.74406 0.75659 0.78802 0.79678 0.80241 0.81988 0.83542 0.84075 0.84768 0.85616 0.86108 0.88946 0.90015 0.90960 0.91349 0.93144 0.93951 0.94741 0.95695 0.98115 0.98406 1.00945 1.01268 1.03125 1.03564 1.04290 1.04468 1.06392 1.07705 1.08205 1.09716 1.09869 1.11689 1.12649 1.13577 1.14241 1.16360 1.17711 1.18936 1.21227 1.24123 1.24908 1.26835 1.28085 1.29128 1.29278 1.31532 1.34768 1.36592 1.37930 1.39949 1.41469 1.44881 1.46930 1.49083 1.49638 1.52835 1.55594 1.56223 1.56688 1.57738 1.60048 1.62286 1.63789 1.64558 1.66667 1.71817 1.76852 1.78801 1.81389 1.88102 1.93725 1.95567 2.06909 2.09296 2.15794 2.19237 2.21696 2.22847 2.31999 2.34252 2.68388 2.71158 2.71851 2.72846 2.73676 2.74768 2.77238 2.81204 2.81578 2.84453 2.87668 2.95777 3.05569 3.07529 3.10991 3.13497 3.15170 3.16642 3.20052 3.22891 3.23916 3.27790 3.29067 3.29727 3.31403 3.32827 3.34698 3.37492 3.40668 3.41538 3.43746 3.44148 3.44712 3.46335 3.47659 3.49154 3.50756 3.52752 3.53511 3.55813 3.59126 3.61548 3.76672 3.77240 3.80736 3.84602 3.85281 3.95383 3.99742 4.01910 4.03337 4.04558 4.04966 4.12419 4.13005 4.13834 4.15497 4.20991 4.21575 4.22995 4.29596 4.32837 4.33361 4.35625 4.36602 4.37689 4.62156 4.64120 4.64950 4.65121 4.65635 4.76376 4.82414 4.84653 4.85117 4.86095 4.88246 4.89277 5.01519 5.02023 5.02851 5.04633 5.06105 5.12610 5.14855 5.15321 5.16581 5.19037 5.21066 5.24777 5.26776 5.27236 5.27886 5.30164 5.31856 5.33248 5.34823 5.35893 5.36610 5.38207 5.38529 5.39967 5.40734 5.42757 5.44189 5.45920 5.47860 5.54590 5.57132 5.58474 5.58624 5.59253 5.60046 5.60193 5.61990 5.66084 5.69560 5.71311 5.71529 5.75247 5.77539 5.78540 5.81463 5.86396 5.88393 5.93657 6.92782 6.93591 6.95280 6.97566 6.99195 6.99824 7.00877 7.01542 7.05056 7.06175 7.07471 7.14267 14.35947 14.36784 14.37271 14.37429 14.37999 14.38720 14.39224 14.39237 14.39465 14.40093 14.41400 14.44111 14.44453 14.45661 14.46090 14.46735 14.47184 14.50367 14.66415 14.67235 14.67345 14.67910 14.68244 14.69325 15.05712 15.05997 15.06538 15.06672 15.07072 15.08673 49.99589 50.00315 50.01311 50.02764 50.03579 50.07390 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.863795 0.422408 0.442925 0.479587 0.284134 0.492836 -0.778927 0.285245 -0.769566 0.486525 0.494320 0.301274 -0.787880 0.496388 -0.790172 0.299665 -0.781130 0.286163 -0.00000 -1.3195 4.1111 -3.3795 5.4830 -51.4722 -35.0977 -35.8020 -1.8164 -2.5883 13.0041 -10.6816 5.6929 4.9887 -1.8164 -2.5883 13.0041 -30.3137 24.7997 -12.9973 -12.8801 27.1163 -13.0705 12.5362 6.5440 -7.5039 -8.3998 -1009.6282 -460.8882 -180.0122 -72.0072 -1.9323 0.1266 65.1286 -12.6901 45.4056 -222.4313 -145.0910 -86.8320 14.4516 -3.7535 20.6832 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES20 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF33 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8939363 RMSD=8.272e-09 Dipole=1.1187223,1.774671,-0.5024357 Quadrupole=2.3580879,-7.4075971,5.0495091,0.3244298,10.0555766,-1.4785418 PG=C01 [X(H12O6)] 0 -1.0645291105 -1.0592203333 0.9224979467 0 -0.1312569415 -0.7995876228 1.0563296685 0 -1.5450887832 -0.2048930222 0.9123019831 0 0.9348019759 1.5354266496 0.8761010666 0 -1.2412825915 -1.2536051665 -2.2679790447 0 1.0102650697 -1.3312119031 -1.752443153 0 -2.1645362395 1.5254014208 0.8944859252 0 -2.5798953827 1.7312774364 0.0480685707 0 1.5948530018 -0.1300708793 0.9226571888 0 1.8381534486 -0.4634051716 0.0262210694 0 -1.2613688131 1.9124443431 0.8374181273 0 2.3217834236 -0.3677212842 1.5108618279 0 -0.7050209801 -1.8199877692 -1.6997410433 0 -0.9218729471 -1.54211632 -0.778097364 0 0.4550645886 2.3857092956 0.7690922704 0 0.713537855 2.9225712603 1.5281969743 0 1.9548944485 -1.0899052423 -1.6120447753 0 2.1282745146 -0.3656088355 -2.2258013709