Gaussian 16 GINC-CIBELES2-171 LAMSABHI Optimization 6Agua-solo CONF25 gas 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 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:-.9075,-1.3648,1.7501;-1.072,-1.1454,2.6677;-1.3436,-.6518,1.2073;.7817,2.2121,1.3483;-.9797,.8031,-2.8452;.6176,-1.5721,1.237;-1.8654,.5847,.2744;-1.7335,.3148,-.6518;1.6145,.2084,-.9914;2.495,.2484,-1.3681;-1.2113,1.2951,.4029;1.6145,-.5419,-.3309;-.8796,.0071,-2.3208;.0387,.0221,-2.0038;.4044,2.2488,.4684;.9373,1.6331,-.0662;1.5027,-1.6851,.7945;1.4844,-2.5712,.428; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212854/Gau-23315.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212854/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF25 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF25 gas 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 R19 1 1 1 3 4 5 6 7 7 8 9 9 9 9 11 12 13 15 17 2 3 6 7 15 13 17 8 11 13 10 12 14 16 15 17 14 16 18 0.9578 0.9966 1.6224 1.6345 0.9581 0.9585 0.9959 0.9737 0.9742 1.8998 0.9586 0.9997 1.8822 1.8287 1.8773 1.6081 0.9716 0.9741 0.9591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 3 8 7 10 10 10 12 12 14 7 5 5 8 4 4 11 6 6 12 1 1 1 7 7 7 8 9 9 9 9 9 9 11 13 13 13 15 15 15 17 17 17 3 6 6 8 11 11 13 12 14 16 14 16 16 15 8 14 14 11 16 16 12 18 18 106.423 119.5882 109.2999 106.8554 105.1875 103.6943 160.2885 106.9116 124.179 120.4309 106.3279 104.505 92.2521 162.3496 107.41 105.3252 97.8024 110.5822 105.325 97.509 106.9819 104.9293 112.9946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 1 9 9 9 1 1 9 9 9 3 6 12 14 16 3 6 12 14 16 7 17 17 13 15 7 17 17 13 15 9 4 4 1 1 9 4 4 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.1602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.5178 175.8575 168.9403 167.7214 182.7045 187.9679 176.9064 170.5117 185.4754 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 2 2 6 6 2 2 3 3 3 11 3 8 7 7 10 10 12 12 16 16 10 10 12 12 14 14 10 10 14 14 16 16 7 7 1 1 1 1 1 1 1 1 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 7 7 7 7 17 17 17 17 8 8 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 15 15 8 11 8 11 12 18 12 18 13 13 15 15 5 14 5 8 5 8 5 8 4 11 4 11 4 11 6 18 6 18 6 18 4 16 -176.7591 74.6263 54.668 -53.9467 -118.7428 123.1339 4.2788 -113.8446 -83.3137 27.5148 56.8554 -55.1929 -88.9993 19.8174 -63.2677 -170.98 169.8405 62.1282 65.335 -42.3773 -78.1384 170.6603 42.4558 -68.7456 149.0282 37.8269 171.3354 -74.2182 -52.942 61.5045 42.6666 157.1131 -94.5967 14.9305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 312 210 296.9750228053 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= 3.68D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 21 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00141 0.00176 0.00342 0.00652 0.00771 0.00916 0.01043 0.01356 0.01672 0.01956 0.02183 0.02356 0.02874 0.02976 0.03845 0.04389 0.04439 0.04780 0.05131 0.05336 0.05812 0.06320 0.06485 0.07191 0.07568 0.07827 0.08249 0.08625 0.08726 0.09642 0.10116 0.10327 0.13154 0.15976 0.17042 0.44761 0.45946 0.47835 0.49568 0.50001 0.51087 0.51544 0.55693 0.55795 0.55823 0.55847 0.56620 -5.18553774e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.81491 1.87977 3.17664 3.17107 1.81629 1.81690 1.87348 1.84345 1.84303 3.58252 1.81761 1.88395 3.55001 3.48540 3.56722 3.14067 1.84294 1.84551 1.81767 1.87172 2.23030 1.91462 1.89017 1.89018 1.80255 2.76638 1.86291 2.17051 2.11223 1.82395 1.90069 1.56048 2.79395 2.07003 1.85238 1.77740 2.16468 1.85631 1.75466 1.90325 1.83930 2.04869 2.99427 3.09945 3.06760 2.86567 2.97434 3.14020 3.29799 3.05720 3.04800 3.33712 -2.89991 1.46799 0.91982 -0.99547 -2.18345 1.93360 0.12910 -2.03704 -1.34269 0.65916 1.23258 -0.76926 -1.90476 0.11906 -0.84003 -2.97533 -2.98959 1.15830 1.39914 -0.73615 -1.01342 3.02476 1.20333 -1.04167 3.01200 0.76701 2.94761 -1.26580 -0.99073 1.07905 0.63161 2.70138 -2.16203 -0.10056 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 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 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00034 -0.00011 -0.00000 0.00000 0.00004 0.00002 -0.00000 -0.00067 -0.00001 -0.00003 -0.00011 -0.00012 -0.00002 0.00007 0.00000 0.00001 -0.00001 -0.00000 -0.00030 -0.00013 0.00001 0.00008 0.00009 0.00036 0.00010 0.00007 -0.00005 -0.00009 -0.00007 -0.00000 -0.00039 -0.00007 -0.00000 -0.00008 0.00041 0.00000 0.00003 0.00030 0.00008 0.00046 -0.00002 -0.00008 -0.00027 0.00013 0.00013 -0.00013 -0.00004 -0.00005 -0.00018 -0.00004 -0.00064 -0.00078 -0.00012 -0.00026 0.00029 -0.00049 -0.00030 -0.00107 -0.00039 -0.00026 0.00033 0.00024 0.00066 0.00056 -0.00007 0.00011 -0.00025 -0.00007 -0.00017 0.00001 0.00052 -0.00003 0.00055 0.00000 0.00046 -0.00009 0.00006 0.00071 0.00023 0.00088 0.00014 0.00080 -0.00034 -0.00008 0.00001 0.00003 -0.00005 -0.00004 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00009 0.00000 -0.00001 -0.00003 -0.00008 0.00002 0.00013 0.00001 0.00000 0.00000 -0.00000 0.00020 -0.00010 0.00007 -0.00012 0.00001 -0.00010 0.00004 -0.00012 -0.00008 0.00017 0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00006 -0.00004 0.00003 0.00020 -0.00006 -0.00003 -0.00006 0.00014 -0.00010 0.00009 0.00002 -0.00026 0.00023 -0.00023 -0.00016 -0.00003 0.00009 -0.00016 -0.00018 -0.00029 -0.00031 0.00044 0.00050 0.00046 0.00051 -0.00019 -0.00029 0.00002 -0.00002 0.00035 0.00040 -0.00001 -0.00002 -0.00018 -0.00019 -0.00020 -0.00021 -0.00015 -0.00016 -0.00011 -0.00012 0.00005 0.00004 0.00010 -0.00007 0.00005 -0.00012 0.00008 -0.00009 -0.00016 0.00003 0.00001 0.00004 -0.00038 -0.00015 0.00000 0.00000 0.00005 0.00003 0.00000 -0.00076 -0.00001 -0.00005 -0.00014 -0.00020 -0.00001 0.00020 0.00001 0.00001 -0.00001 -0.00000 -0.00009 -0.00023 0.00009 -0.00005 0.00010 0.00026 0.00014 -0.00005 -0.00012 0.00008 -0.00005 -0.00001 -0.00039 -0.00008 0.00001 -0.00003 0.00037 0.00003 0.00023 0.00024 0.00005 0.00040 0.00011 -0.00017 -0.00018 0.00015 -0.00013 0.00010 -0.00027 -0.00020 -0.00021 0.00005 -0.00081 -0.00096 -0.00041 -0.00057 0.00073 0.00001 0.00016 -0.00056 -0.00058 -0.00055 0.00035 0.00022 0.00101 0.00097 -0.00008 0.00009 -0.00043 -0.00026 -0.00037 -0.00020 0.00037 -0.00019 0.00044 -0.00012 0.00051 -0.00005 0.00015 0.00064 0.00028 0.00077 0.00022 0.00071 -0.00050 -0.00005 1.81492 1.87981 3.17626 3.17092 1.81629 1.81690 1.87354 1.84348 1.84303 3.58176 1.81761 1.88390 3.54987 3.48520 3.56722 3.14087 1.84295 1.84552 1.81766 1.87172 2.23020 1.91439 1.89026 1.89013 1.80265 2.76664 1.86306 2.17046 2.11210 1.82403 1.90064 1.56047 2.79356 2.06995 1.85240 1.77737 2.16505 1.85634 1.75488 1.90349 1.83935 2.04909 2.99438 3.09928 3.06742 2.86582 2.97421 3.14030 3.29773 3.05699 3.04779 3.33717 -2.90071 1.46703 0.91941 -0.99603 -2.18273 1.93361 0.12926 -2.03760 -1.34327 0.65861 1.23294 -0.76904 -1.90375 0.12003 -0.84011 -2.97524 -2.99001 1.15804 1.39877 -0.73635 -1.01305 3.02458 1.20377 -1.04179 3.01251 0.76696 2.94776 -1.26516 -0.99045 1.07982 0.63183 2.70209 -2.16253 -0.10061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.001334 0.000310 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.585687e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 4 5 6 7 7 8 9 9 9 9 11 12 13 15 17 2 3 6 7 15 13 17 8 11 13 10 12 14 16 15 17 14 16 18 0.9604 0.9947 1.681 1.6781 0.9611 0.9615 0.9914 0.9755 0.9753 1.8958 0.9618 0.9969 1.8786 1.8444 1.8877 1.662 0.9752 0.9766 0.9619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 3 8 7 10 10 10 12 12 14 7 5 5 8 4 4 11 6 6 12 1 1 1 7 7 7 8 9 9 9 9 9 9 11 13 13 13 15 15 15 17 17 17 3 6 6 8 11 11 13 12 14 16 14 16 16 15 8 14 14 11 16 16 12 18 18 107.2414 127.7866 109.6997 108.2989 108.2992 103.2784 158.5018 106.7371 124.361 121.0216 104.5046 108.9015 89.4088 160.0817 118.604 106.1338 101.8376 124.0268 106.3586 100.5345 109.0479 105.3842 117.3811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 A27 A28 A29 A30 A31 A32 1 1 9 9 9 1 1 9 9 3 6 12 14 16 3 6 12 14 7 17 17 13 15 7 17 17 13 9 4 4 1 1 9 4 4 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 171.5588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.5856 175.7606 164.1908 170.4172 179.92 188.9611 175.1645 174.6376 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 2 2 6 6 2 2 3 3 3 11 3 8 7 7 10 10 12 12 16 16 10 10 12 12 14 14 10 10 14 14 16 16 7 1 1 1 1 1 1 1 1 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 7 7 7 7 17 17 17 17 8 8 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 15 8 11 8 11 12 18 12 18 13 13 15 15 5 14 5 8 5 8 5 8 4 11 4 11 4 11 6 18 6 18 6 18 4 -166.1525 84.1097 52.7017 -57.0361 -125.1027 110.7871 7.3967 -116.7135 -76.9306 37.7668 70.6218 -44.0755 -109.1345 6.8217 -48.1304 -170.4737 -171.2908 66.3659 80.1647 -42.1786 -58.0649 173.3062 68.9456 -59.6833 172.5751 43.9462 168.8857 -72.5248 -56.7645 61.825 36.1883 154.7778 -123.8753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0143638880 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:-.9075,-1.3648,1.7501;-1.072,-1.1454,2.6677;-1.3436,-.6518,1.2073;.7817,2.2121,1.3483;-.9797,.8031,-2.8452;.6176,-1.5722,1.237;-1.8654,.5847,.2744;-1.7335,.3148,-.6518;1.6145,.2084,-.9914;2.495,.2484,-1.3681;-1.2113,1.2951,.4029;1.6145,-.5419,-.3309;-.8796,.0071,-2.3208;.0387,.0221,-2.0038;.4044,2.2488,.4684;.9373,1.6331,-.0661;1.5027,-1.6851,.7945;1.4844,-2.5712,.428; 0.000000 0.957793 0.000000 0.996647 1.565389 0.000000 3.976120 4.055884 3.569129 0.000000 5.081455 5.847842 4.321016 4.761619 0.000000 1.622406 2.254797 2.166648 3.789473 4.985655 0.000000 2.626040 3.057951 1.634464 3.287699 3.250176 3.426961 0.000000 3.045078 3.686354 2.131297 3.731861 2.370135 3.557513 0.973678 0.000000 4.043651 4.737024 3.784734 3.190987 3.243381 3.021562 3.721983 3.366853 0.000000 4.889034 5.563681 4.709336 3.764373 3.816119 3.691271 4.671621 4.289304 0.958586 0.000000 2.997060 3.332398 2.110621 2.388893 3.293280 3.501664 0.974161 1.531713 3.333136 4.238964 0.000000 3.371657 4.071043 3.335930 3.331355 3.854929 2.124459 3.707488 3.470796 0.999669 1.573448 3.449388 0.000000 4.295872 5.123514 3.618881 4.591773 0.958458 4.170497 2.835509 1.899804 2.833415 3.514828 3.031072 3.237565 0.000000 4.112234 4.941683 3.560319 4.072490 1.534554 3.657788 3.021962 2.248197 1.882236 2.547336 2.995896 2.366457 0.971583 0.000000 4.052383 4.305492 3.466169 0.958147 3.871033 3.903276 2.821067 3.092824 2.785330 3.427074 1.877259 3.145007 3.801705 3.347161 0.000000 3.960995 4.385380 3.470546 1.536304 3.476586 3.474729 3.011692 3.035520 1.828685 2.457379 2.225058 2.293286 3.320915 2.675334 0.974087 0.000000 2.612403 3.229452 3.056074 4.001849 5.059706 0.995933 4.094728 4.069978 2.605297 3.065968 4.049777 1.608079 4.271304 3.590075 4.097305 3.474274 0.000000 2.987418 3.685793 3.505640 4.921514 5.307659 1.550486 4.604901 4.455385 3.123799 3.492492 4.713395 2.170457 4.448822 3.837852 4.939678 4.268433 0.959133 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:2.0713,-1.1861,-.2854;2.5674,-1.7035,.3499;1.1379,-1.535,-.2654;-.4082,-.2081,2.665;-2.7367,-.0623,-1.4858;2.0424,.4307,-.154;-.4432,-1.9284,-.1364;-.9158,-1.428,-.8251;-.6435,1.775,.1762;-.8263,2.7052,.3181;-.7419,-1.5162,.6941;.3423,1.6909,.0329;-1.8056,.0021,-1.7039;-1.4631,.7274,-1.1556;-1.122,-.2504,2.0273;-1.0235,.5474,1.4772;1.9156,1.4185,-.1578;2.245,1.7065,-1.0114; 1.5817073 1.3662674 1.1773137 -19.14646 -19.13362 -19.13048 -19.12920 -19.12451 -19.11056 -1.04383 -1.02691 -1.02338 -1.02138 -1.00986 -0.99526 -0.56630 -0.54929 -0.54601 -0.54204 -0.53809 -0.52131 -0.44979 -0.43258 -0.40630 -0.39976 -0.39350 -0.37019 -0.34536 -0.33262 -0.32813 -0.32458 -0.32186 -0.30759 -0.00779 0.03088 0.03625 0.04219 0.05978 0.09792 0.11337 0.11637 0.11921 0.13402 0.14233 0.14803 0.15354 0.16212 0.16827 0.17954 0.19601 0.20815 0.21031 0.21521 0.22905 0.23150 0.24207 0.24817 0.26291 0.26630 0.27008 0.28152 0.28752 0.30919 0.31098 0.34307 0.37469 0.38744 0.42140 0.43829 0.48158 0.49057 0.49801 0.51371 0.54517 0.55084 0.57892 0.59325 0.59991 0.61143 0.62093 0.63941 0.89502 0.92016 0.94157 0.94723 0.97672 0.99225 1.00224 1.01655 1.02487 1.02704 1.03526 1.05556 1.06468 1.07385 1.07894 1.08822 1.09486 1.11259 1.19366 1.21785 1.23794 1.24898 1.27210 1.29142 1.31348 1.32173 1.34191 1.36130 1.36744 1.37363 1.40807 1.43230 1.45314 1.46047 1.51453 1.53318 1.56612 1.57687 1.60107 1.62446 1.63900 1.67878 1.70047 1.72125 1.74855 1.76900 1.80821 1.83304 2.00329 2.01594 2.02570 2.03039 2.04116 2.21059 2.26942 2.27524 2.30167 2.30785 2.34786 2.42005 2.50590 2.51832 2.52390 2.54813 2.56712 2.64994 2.67500 2.69593 2.73985 2.75729 2.76307 2.81029 3.05740 3.08330 3.09166 3.10308 3.12128 3.12547 3.14114 3.14852 3.16453 3.18509 3.19655 3.21609 3.29724 3.30497 3.30976 3.32150 3.32774 3.37425 3.64138 3.66521 3.70847 3.71970 3.74265 3.77960 3.88017 3.89098 3.90562 3.90955 3.91440 3.93794 4.96183 4.98191 4.99583 5.00552 5.01723 5.03862 5.34056 5.35845 5.36862 5.39885 5.45089 5.47746 5.64355 5.67178 5.67636 5.68602 5.69776 5.70893 49.86665 49.87362 49.88330 49.90982 49.92936 49.95906 1-A. 0.5549 3.0581 1.3071 3.3717 -36.2587 -37.9939 -42.0368 -4.6970 3.0416 -3.6814 2.5044 0.7692 -3.2737 -4.6970 3.0416 -3.6814 -11.0179 35.4395 19.4371 2.5546 -3.1613 -12.2382 16.9906 2.5489 2.0665 -15.4805 -492.6373 -430.1219 -332.5123 -20.4957 42.2359 -42.4676 -10.3655 2.1486 -4.5442 -155.8101 -166.7595 -126.7301 -25.6134 -5.4759 6.3695 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:-.9379,-1.4408,1.7938;-1.2133,-1.3716,2.7112;-1.3617,-.6877,1.3011;.8354,2.6804,1.1374;-.9697,.6401,-2.9501;.6129,-1.7043,1.201;-1.8613,.6017,.3505;-1.7407,.3566,-.586;1.6746,.2466,-.9483;2.558,.2868,-1.3266;-1.2302,1.3352,.4731;1.6551,-.5494,-.3484;-.8397,.0269,-2.2211;.0947,.1152,-1.956;.3646,2.3399,.3717;.9589,1.6896,-.0498;1.4667,-1.817,.7099;1.4316,-2.703,.3371; 0.000000 0.960409 0.000000 0.994729 1.574230 0.000000 4.534254 4.805510 4.024652 0.000000 5.180284 6.013060 4.470950 4.912062 0.000000 1.681007 2.393031 2.223196 4.390812 5.023206 0.000000 2.666013 3.144369 1.678058 3.494581 3.419085 3.487536 0.000000 3.088448 3.759875 2.189847 3.873781 2.502740 3.602829 0.975510 0.000000 4.146222 4.934640 3.892517 3.313256 3.339837 3.090731 3.783583 3.436241 0.000000 4.994222 5.768623 4.818540 3.842929 3.899421 3.759844 4.737304 4.362613 0.961840 0.000000 3.087968 3.512279 2.189698 2.552979 3.502750 3.628436 0.975290 1.529658 3.412268 4.323085 0.000000 3.479495 4.273761 3.441065 3.648455 3.882454 2.195566 3.765445 3.522625 0.996943 1.572043 3.542855 0.000000 4.275830 5.140339 3.631657 4.596350 0.961463 4.100958 2.826135 1.895790 2.826694 3.523114 3.020412 3.172263 0.000000 4.189006 5.069929 3.657069 4.086321 1.548104 3.680451 3.063040 2.302967 1.878585 2.548305 3.023952 2.336902 0.975243 0.000000 4.244111 4.662473 3.606970 0.961137 3.962832 4.135846 2.824253 3.046811 2.800092 3.451197 1.887693 3.245346 3.677395 3.231196 0.000000 4.098203 4.659628 3.586230 1.551217 3.637673 3.633513 3.049077 3.058106 1.844394 2.481016 2.278426 2.363681 3.273252 2.619040 0.976602 0.000000 2.664291 3.374372 3.102380 4.561587 5.036748 0.991404 4.129775 4.085519 2.655393 3.124720 4.155227 1.661973 4.160527 3.566884 4.313827 3.623666 0.000000 3.054450 3.795375 3.576794 5.475137 5.267678 1.553716 4.665272 4.503013 3.226669 3.602120 4.838492 2.271069 4.376703 3.871418 5.154702 4.434844 0.961868 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:2.2094,-1.1277,-.0444;2.7329,-1.7208,.5003;1.2997,-1.5229,-.1202;-1.3038,-.3395,2.7116;-2.4252,.0135,-2.0577;2.0925,.5451,.0731;-.3176,-1.958,-.2243;-.7244,-1.453,-.9531;-.7389,1.7752,.2243;-.9774,2.6946,.3758;-.7773,-1.6197,.5665;.2552,1.7443,.1545;-1.483,.0248,-1.8668;-1.3446,.7479,-1.2272;-1.551,-.4031,1.785;-1.2987,.4461,1.374;1.8978,1.5168,.0448;2.3376,1.8422,-.7463; 1.5687776 1.3372104 1.1262181 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= 4.32D-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 2.18333686e-01 1.20314966e+00 5.14246771e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.000946511 -0.001375752 -0.000224119 -0.001549500 -0.000174207 0.003590030 -0.001438906 0.000735854 0.000007626 0.002217154 0.001183132 0.003436647 -0.000403391 0.002474944 -0.003265631 -0.000345859 -0.000679801 0.000355886 -0.001626169 -0.000924290 0.001118654 -0.000554154 -0.000449614 -0.002893882 -0.003557483 0.001844306 -0.000917375 0.003045773 0.000251322 -0.001490034 0.001030572 0.002657422 -0.000328850 0.001391049 -0.000522466 0.000304025 -0.003094606 -0.001964174 0.002836194 0.004121968 0.000412483 0.000399811 -0.004252766 0.000883129 -0.001261878 0.002484516 -0.001803401 -0.001566891 0.000817383 0.001049435 0.000350744 0.000767907 -0.003598322 -0.000450957 0.004252766 0.001904934 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.842992638977 -458.842993279699 -0.000000640722 -458.842993280364 -0.000000000665 -458.842993287469 -0.000000007104 -458.842993287705 -0.000000000236 -458.842993287707 -0.000000000003 -458.842993288 6 4.573808143933e+02 -1.672780824197e+03 4.629917294637e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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) PT4082.500S Fri Sep 30 02:17:50 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 -0.709333 0.268176 0.431121 0.256191 0.259566 0.421843 -0.685996 0.357988 -0.770150 0.299457 0.362254 0.439233 -0.630247 0.364066 -0.624689 0.375874 -0.679812 0.264459 -0.00000 -19.14723 -19.13053 -19.12759 -19.12663 -19.11814 -19.10296 -1.03985 -1.02056 -1.01676 -1.01592 -1.00410 -0.98730 -0.56372 -0.54572 -0.54386 -0.53868 -0.53044 -0.51176 -0.44423 -0.42782 -0.40069 -0.39712 -0.38567 -0.36113 -0.34494 -0.32825 -0.32405 -0.31914 -0.31740 -0.30052 -0.00386 0.03465 0.03892 0.04235 0.06055 0.10095 0.11616 0.11707 0.12437 0.12963 0.13777 0.14625 0.15809 0.16769 0.17094 0.18239 0.19819 0.20591 0.21314 0.21652 0.23109 0.23668 0.24410 0.25641 0.26675 0.26996 0.27623 0.27711 0.29557 0.30394 0.30707 0.34406 0.35569 0.38370 0.41214 0.43159 0.48856 0.49528 0.49946 0.51588 0.54234 0.56084 0.57624 0.59044 0.59693 0.59964 0.62106 0.63934 0.90890 0.93837 0.94184 0.95944 0.99178 1.00254 1.01052 1.01820 1.02686 1.03228 1.04425 1.05335 1.06481 1.07005 1.07629 1.08534 1.08990 1.11400 1.20011 1.23017 1.24282 1.26991 1.27525 1.29698 1.31214 1.33427 1.34077 1.35233 1.36758 1.37240 1.40920 1.42327 1.44170 1.45593 1.49448 1.51902 1.55666 1.58066 1.60220 1.61712 1.62891 1.67193 1.70168 1.73075 1.75481 1.77088 1.82264 1.83054 2.00719 2.01671 2.02121 2.02948 2.03815 2.20759 2.25547 2.28054 2.29658 2.31455 2.33298 2.39939 2.46113 2.46952 2.48929 2.50623 2.52459 2.64418 2.65473 2.68913 2.73379 2.74319 2.75370 2.78704 3.06645 3.08435 3.09418 3.10893 3.11940 3.12758 3.13786 3.14395 3.16185 3.17889 3.19409 3.21043 3.28482 3.30025 3.30776 3.32054 3.32903 3.37538 3.66490 3.68053 3.70690 3.71024 3.73029 3.76597 3.87923 3.88930 3.90147 3.91157 3.91588 3.93528 4.96777 4.97575 4.98074 5.00131 5.00473 5.02964 5.35762 5.36277 5.37298 5.39569 5.44803 5.46795 5.63697 5.64569 5.65731 5.67641 5.68545 5.69295 49.86082 49.87230 49.87931 49.90517 49.92472 49.95152 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 -0.716709 0.277085 0.423224 0.269774 0.263049 0.416355 -0.661272 0.345416 -0.740751 0.297767 0.351861 0.426797 -0.630399 0.356972 -0.639558 0.367953 -0.669716 0.262150 -0.00000 -9.61703188e-02 1.26671511e+00 5.46937834e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2444 3.2197 1.3902 3.5155 -35.4329 -37.3598 -37.1749 -5.3573 2.3070 -3.8099 1.2230 -0.7039 -0.5191 -5.3573 2.3070 -3.8099 2.7612 35.1183 26.6136 3.4731 0.3828 -16.6287 -6.3321 -0.8577 2.7006 -14.8872 -543.9566 -446.0323 -276.8184 -27.5974 59.9470 -45.0878 -14.0016 -13.5077 -5.1813 -149.6142 -132.0399 -129.3305 -28.8790 -8.2874 2.8822 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8429933 9.144E-9 1.012E-5 -2.9360717,-1.8839761,4.8200478,1.0556719,-2.9275972,-0.2613036 C01 [X(H12O6)] 1.3736369 0.0763192 -0.142316 0.000015898 -0.000022696 0.000015332 -0.000007370 0.000004543 0.000002759 0.000003330 0.000018072 -0.000012205 0.000000525 0.000003647 -0.000000360 -0.000003199 0.000003474 0.000001100 -0.000020769 0.000008267 -0.000003453 -0.000000139 0.000004276 -0.000012882 0.000003863 -0.000015461 -0.000010394 -0.000011845 -0.000020398 0.000012477 -0.000003477 0.000008608 -0.000006213 -0.000009222 0.000004413 0.000021644 0.000006348 0.000016103 -0.000001685 -0.000002502 0.000002941 0.000006612 0.000006415 0.000003320 -0.000005729 -0.000004716 -0.000020459 -0.000003864 0.000015202 0.000009224 -0.000004572 0.000012389 -0.000007732 0.000001499 -0.000000730 -0.000000143 -0.000000067 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:-.9379,-1.4408,1.7938;-1.2133,-1.3716,2.7112;-1.3617,-.6877,1.3011;.8354,2.6804,1.1374;-.9697,.6401,-2.9501;.6129,-1.7043,1.201;-1.8613,.6017,.3505;-1.7407,.3566,-.586;1.6746,.2466,-.9483;2.558,.2868,-1.3266;-1.2302,1.3352,.4731;1.6551,-.5494,-.3484;-.8397,.0269,-2.2211;.0947,.1152,-1.956;.3646,2.3399,.3717;.9589,1.6896,-.0498;1.4667,-1.817,.7099;1.4316,-2.703,.3371; Gaussian 16 GINC-CIBELES2-171 LAMSABHI Optimization 6Agua-solo CONF25 gas 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:-.9379,-1.4408,1.7938;-1.2133,-1.3716,2.7112;-1.3617,-.6877,1.3011;.8354,2.6804,1.1374;-.9697,.6401,-2.9501;.6129,-1.7043,1.201;-1.8613,.6017,.3505;-1.7407,.3566,-.586;1.6746,.2466,-.9483;2.558,.2868,-1.3266;-1.2302,1.3352,.4731;1.6551,-.5494,-.3484;-.8397,.0269,-2.2211;.0947,.1152,-1.956;.3646,2.3399,.3717;.9589,1.6896,-.0498;1.4667,-1.817,.7099;1.4316,-2.703,.3371; Optimization 6Agua-solo CONF25 gas 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/gas/CONF25/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 4 5 6 7 7 8 9 9 9 9 11 12 13 15 17 2 3 6 7 15 13 17 8 11 13 10 12 14 16 15 17 14 16 18 0.9604 0.9947 1.681 1.6781 0.9611 0.9615 0.9914 0.9755 0.9753 1.8958 0.9618 0.9969 1.8786 1.8444 1.8877 1.662 0.9752 0.9766 0.9619 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 3 8 7 10 10 10 12 12 14 7 5 5 8 4 4 11 6 6 12 1 1 1 7 7 7 8 9 9 9 9 9 9 11 13 13 13 15 15 15 17 17 17 3 6 6 8 11 11 13 12 14 16 14 16 16 15 8 14 14 11 16 16 12 18 18 107.2414 127.7866 109.6997 108.2989 108.2992 103.2784 158.5018 106.7371 124.361 121.0216 104.5046 108.9015 89.4088 160.0817 118.604 106.1338 101.8376 124.0268 106.3586 100.5345 109.0479 105.3842 117.3811 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 1 9 9 9 1 1 9 9 9 3 6 12 14 16 3 6 12 14 16 7 17 17 13 15 7 17 17 13 15 9 4 4 1 1 9 4 4 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.5588 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.5856 175.7606 164.1908 170.4172 179.92 188.9611 175.1645 174.6376 191.2028 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 2 2 6 6 2 2 3 3 3 11 3 8 7 7 10 10 12 12 16 16 10 10 12 12 14 14 10 10 14 14 16 16 7 7 1 1 1 1 1 1 1 1 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 7 7 7 7 17 17 17 17 8 8 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 15 15 8 11 8 11 12 18 12 18 13 13 15 15 5 14 5 8 5 8 5 8 4 11 4 11 4 11 6 18 6 18 6 18 4 16 -166.1525 84.1097 52.7017 -57.0361 -125.1027 110.7871 7.3967 -116.7135 -76.9306 37.7668 70.6218 -44.0755 -109.1345 6.8217 -48.1304 -170.4737 -171.2908 66.3659 80.1647 -42.1786 -58.0649 173.3062 68.9456 -59.6833 172.5751 43.9462 168.8857 -72.5248 -56.7645 61.825 36.1883 154.7778 -123.8753 -5.7617 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00041 0.00047 0.00096 0.00166 0.00199 0.00302 0.00384 0.00431 0.00520 0.00594 0.00710 0.00877 0.00971 0.01034 0.01152 0.01200 0.01263 0.01329 0.01438 0.01558 0.01692 0.01911 0.01934 0.02102 0.02285 0.02341 0.02462 0.02698 0.02923 0.04720 0.04969 0.06440 0.07180 0.08026 0.08225 0.40678 0.41677 0.43356 0.45060 0.45763 0.47268 0.48536 0.54027 0.54057 0.54183 0.54290 0.54544 Angle between quadratic step and forces= 75.22 degrees. 1 2 3 0.00180339 0.00000332 0.00000000 0.00000393 0.00000063 0.00000063 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.81491 1.87977 3.17664 3.17107 1.81629 1.81690 1.87348 1.84345 1.84303 3.58252 1.81761 1.88395 3.55001 3.48540 3.56722 3.14067 1.84294 1.84551 1.81767 1.87172 2.23030 1.91462 1.89017 1.89018 1.80255 2.76638 1.86291 2.17051 2.11223 1.82395 1.90069 1.56048 2.79395 2.07003 1.85238 1.77740 2.16468 1.85631 1.75466 1.90325 1.83930 2.04869 2.99427 3.09945 3.06760 2.86567 2.97434 3.14020 3.29799 3.05720 3.04800 3.33712 -2.89991 1.46799 0.91982 -0.99547 -2.18345 1.93360 0.12910 -2.03704 -1.34269 0.65916 1.23258 -0.76926 -1.90476 0.11906 -0.84003 -2.97533 -2.98959 1.15830 1.39914 -0.73615 -1.01342 3.02476 1.20333 -1.04167 3.01200 0.76701 2.94761 -1.26580 -0.99073 1.07905 0.63161 2.70138 -2.16203 -0.10056 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 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 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00022 -0.00005 0.00015 -0.00062 0.00027 -0.00026 -0.00010 -0.00027 0.00083 -0.00149 -0.00157 -0.00100 -0.00108 0.00102 0.00068 0.00017 -0.00017 -0.00386 -0.00411 0.00340 0.00299 0.00703 0.00577 -0.00416 -0.00129 -0.00531 -0.00244 -0.00499 -0.00212 0.00251 -0.00002 0.00293 0.00039 0.00405 0.00152 0.00072 0.00092 0.00084 0.00104 0.00044 0.00064 -0.00532 -0.00334 0.00001 0.00007 -0.00029 -0.00022 -0.00001 0.00002 0.00006 0.00007 -0.00004 -0.00097 -0.00000 -0.00004 -0.00022 -0.00027 0.00061 0.00022 0.00002 -0.00000 -0.00000 -0.00010 0.00020 -0.00065 0.00052 -0.00040 -0.00002 0.00076 0.00010 -0.00074 0.00025 0.00135 -0.00018 -0.00068 -0.00117 -0.00218 -0.00006 -0.00015 0.00163 0.00012 0.00102 0.00014 -0.00000 0.00017 0.00033 0.00022 -0.00005 0.00015 -0.00062 0.00027 -0.00025 -0.00010 -0.00027 0.00083 -0.00149 -0.00157 -0.00100 -0.00108 0.00102 0.00068 0.00017 -0.00017 -0.00386 -0.00411 0.00340 0.00299 0.00703 0.00577 -0.00416 -0.00129 -0.00531 -0.00244 -0.00499 -0.00212 0.00251 -0.00002 0.00293 0.00039 0.00405 0.00152 0.00072 0.00092 0.00084 0.00104 0.00044 0.00064 -0.00532 -0.00334 1.81492 1.87983 3.17636 3.17085 1.81628 1.81692 1.87354 1.84351 1.84299 3.58155 1.81761 1.88391 3.54979 3.48513 3.56784 3.14089 1.84296 1.84551 1.81767 1.87162 2.23049 1.91397 1.89069 1.88978 1.80253 2.76714 1.86301 2.16977 2.11247 1.82530 1.90051 1.55980 2.79279 2.06785 1.85233 1.77725 2.16631 1.85643 1.75568 1.90338 1.83930 2.04886 2.99459 3.09967 3.06755 2.86582 2.97372 3.14047 3.29774 3.05709 3.04773 3.33795 -2.90140 1.46642 0.91882 -0.99655 -2.18244 1.93428 0.12927 -2.03721 -1.34655 0.65505 1.23598 -0.76627 -1.89773 0.12483 -0.84420 -2.97662 -2.99490 1.15587 1.39415 -0.73827 -1.01091 3.02474 1.20625 -1.04128 3.01606 0.76852 2.94833 -1.26488 -0.98989 1.08009 0.63205 2.70203 -2.16735 -0.10390 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.010857 0.001803 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.046785e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 293.5790691689 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) -0.0137821163 0.000000 0.960409 0.000000 0.994729 1.574230 0.000000 4.534254 4.805510 4.024652 0.000000 5.180284 6.013060 4.470950 4.912062 0.000000 1.681007 2.393031 2.223196 4.390812 5.023206 0.000000 2.666013 3.144369 1.678058 3.494581 3.419085 3.487536 0.000000 3.088448 3.759875 2.189847 3.873781 2.502740 3.602829 0.975510 0.000000 4.146222 4.934640 3.892517 3.313256 3.339837 3.090731 3.783583 3.436241 0.000000 4.994222 5.768623 4.818540 3.842929 3.899421 3.759844 4.737304 4.362613 0.961840 0.000000 3.087968 3.512279 2.189698 2.552979 3.502750 3.628436 0.975290 1.529658 3.412268 4.323085 0.000000 3.479495 4.273761 3.441065 3.648455 3.882454 2.195566 3.765445 3.522625 0.996943 1.572043 3.542855 0.000000 4.275830 5.140339 3.631657 4.596350 0.961463 4.100958 2.826135 1.895790 2.826694 3.523114 3.020412 3.172263 0.000000 4.189006 5.069929 3.657069 4.086321 1.548104 3.680451 3.063040 2.302967 1.878585 2.548305 3.023952 2.336902 0.975243 0.000000 4.244111 4.662473 3.606970 0.961137 3.962832 4.135846 2.824253 3.046811 2.800092 3.451197 1.887693 3.245346 3.677395 3.231196 0.000000 4.098203 4.659628 3.586230 1.551217 3.637673 3.633513 3.049077 3.058106 1.844394 2.481016 2.278426 2.363681 3.273252 2.619040 0.976602 0.000000 2.664291 3.374372 3.102380 4.561587 5.036748 0.991404 4.129775 4.085519 2.655393 3.124720 4.155227 1.661973 4.160527 3.566884 4.313827 3.623666 0.000000 3.054450 3.795375 3.576794 5.475137 5.267678 1.553716 4.665272 4.503013 3.226669 3.602120 4.838492 2.271069 4.376703 3.871418 5.154702 4.434844 0.961868 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:2.2094,-1.1277,-.0444;2.7329,-1.7208,.5003;1.2997,-1.5229,-.1202;-1.3038,-.3395,2.7116;-2.4252,.0135,-2.0577;2.0925,.5451,.0731;-.3176,-1.958,-.2243;-.7244,-1.453,-.9531;-.7389,1.7752,.2243;-.9774,2.6946,.3758;-.7773,-1.6197,.5665;.2552,1.7443,.1545;-1.483,.0248,-1.8668;-1.3446,.7479,-1.2272;-1.551,-.4031,1.785;-1.2987,.4461,1.374;1.8978,1.5168,.0448;2.3376,1.8422,-.7463; 1.5687776 1.3372104 1.1262181 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= 4.32D-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 -458.842993287704 -458.842993288 1 4.573808165186e+02 -1.672780843006e+03 4.629917461471e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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 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. 5477 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929640. 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= 2.57D+01 1.22D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 1.17D+00 2.17D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.07D-02 1.31D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.32D-05 6.81D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.42D-08 2.29D-05. 28 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 3.37D-11 6.18D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.11D-14 2.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 301 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 54.595 -0.904 53.515 0.407 -0.663 49.860 61.674 -1.104 61.547 0.795 -1.073 59.280 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1290.300S Fri Sep 30 02:20:58 2022 -19.14723 -19.13053 -19.12759 -19.12663 -19.11814 -19.10296 -1.03985 -1.02056 -1.01676 -1.01592 -1.00410 -0.98730 -0.56372 -0.54572 -0.54386 -0.53868 -0.53044 -0.51176 -0.44423 -0.42782 -0.40069 -0.39712 -0.38567 -0.36113 -0.34494 -0.32825 -0.32405 -0.31914 -0.31740 -0.30052 -0.00386 0.03465 0.03892 0.04235 0.06055 0.10095 0.11616 0.11707 0.12437 0.12963 0.13777 0.14625 0.15809 0.16769 0.17094 0.18239 0.19819 0.20591 0.21314 0.21652 0.23109 0.23668 0.24410 0.25641 0.26675 0.26996 0.27623 0.27711 0.29557 0.30394 0.30707 0.34406 0.35569 0.38370 0.41214 0.43159 0.48856 0.49528 0.49946 0.51588 0.54234 0.56084 0.57624 0.59044 0.59693 0.59964 0.62106 0.63934 0.90890 0.93837 0.94184 0.95944 0.99178 1.00254 1.01052 1.01820 1.02686 1.03228 1.04425 1.05335 1.06481 1.07005 1.07628 1.08534 1.08990 1.11400 1.20011 1.23017 1.24282 1.26991 1.27525 1.29698 1.31214 1.33427 1.34077 1.35233 1.36758 1.37240 1.40920 1.42327 1.44170 1.45593 1.49448 1.51902 1.55666 1.58066 1.60220 1.61712 1.62891 1.67193 1.70168 1.73075 1.75481 1.77088 1.82264 1.83054 2.00719 2.01671 2.02121 2.02948 2.03815 2.20759 2.25547 2.28054 2.29658 2.31455 2.33298 2.39939 2.46113 2.46952 2.48929 2.50623 2.52459 2.64418 2.65473 2.68913 2.73379 2.74319 2.75370 2.78704 3.06645 3.08435 3.09418 3.10893 3.11940 3.12758 3.13786 3.14395 3.16185 3.17889 3.19409 3.21043 3.28482 3.30025 3.30776 3.32054 3.32903 3.37538 3.66490 3.68053 3.70690 3.71024 3.73029 3.76597 3.87923 3.88930 3.90147 3.91157 3.91588 3.93528 4.96777 4.97575 4.98074 5.00131 5.00473 5.02964 5.35762 5.36277 5.37298 5.39569 5.44803 5.46795 5.63697 5.64569 5.65731 5.67641 5.68545 5.69295 49.86082 49.87230 49.87931 49.90517 49.92472 49.95152 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 -0.716709 0.277085 0.423224 0.269774 0.263049 0.416355 -0.661273 0.345416 -0.740751 0.297767 0.351861 0.426797 -0.630399 0.356972 -0.639558 0.367953 -0.669716 0.262150 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.016400 0.036005 -0.016186 -0.010378 -0.001831 0.008790 -0.00000 -9.61705961e-02 1.26671528e+00 5.46937765e-01 5.45945096e+01 -9.04112110e-01 5.35148557e+01 4.06939100e-01 -6.62564400e-01 4.98598181e+01 -4.3341 -3.8146 -1.2959 -0.0012 -0.0005 0.0004 39.0054 46.8113 56.8603 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 39.0044 46.8113 56.8599 72.2290 92.4368 182.0205 189.0658 197.8932 199.3157 216.6593 226.5493 237.1150 259.8010 298.4937 313.6019 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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 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:-.9379,-1.4408,1.7938;-1.2133,-1.3716,2.7112;-1.3617,-.6877,1.3011;.8354,2.6804,1.1374;-.9697,.6401,-2.9501;.6129,-1.7043,1.201;-1.8613,.6017,.3505;-1.7407,.3566,-.586;1.6746,.2466,-.9483;2.558,.2868,-1.3266;-1.2302,1.3352,.4731;1.6551,-.5494,-.3484;-.8397,.0269,-2.2211;.0947,.1152,-1.956;.3646,2.3399,.3717;.9589,1.6896,-.0498;1.4667,-1.817,.7099;1.4316,-2.703,.3371; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-solo CONF25 gas 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 30 293.5790691689 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) -0.0137821163 0.000000 0.960409 0.000000 0.994729 1.574230 0.000000 4.534254 4.805510 4.024652 0.000000 5.180284 6.013060 4.470950 4.912062 0.000000 1.681007 2.393031 2.223196 4.390812 5.023206 0.000000 2.666013 3.144369 1.678058 3.494581 3.419085 3.487536 0.000000 3.088448 3.759875 2.189847 3.873781 2.502740 3.602829 0.975510 0.000000 4.146222 4.934640 3.892517 3.313256 3.339837 3.090731 3.783583 3.436241 0.000000 4.994222 5.768623 4.818540 3.842929 3.899421 3.759844 4.737304 4.362613 0.961840 0.000000 3.087968 3.512279 2.189698 2.552979 3.502750 3.628436 0.975290 1.529658 3.412268 4.323085 0.000000 3.479495 4.273761 3.441065 3.648455 3.882454 2.195566 3.765445 3.522625 0.996943 1.572043 3.542855 0.000000 4.275830 5.140339 3.631657 4.596350 0.961463 4.100958 2.826135 1.895790 2.826694 3.523114 3.020412 3.172263 0.000000 4.189006 5.069929 3.657069 4.086321 1.548104 3.680451 3.063040 2.302967 1.878585 2.548305 3.023952 2.336902 0.975243 0.000000 4.244111 4.662473 3.606970 0.961137 3.962832 4.135846 2.824253 3.046811 2.800092 3.451197 1.887693 3.245346 3.677395 3.231196 0.000000 4.098203 4.659628 3.586230 1.551217 3.637673 3.633513 3.049077 3.058106 1.844394 2.481016 2.278426 2.363681 3.273252 2.619040 0.976602 0.000000 2.664291 3.374372 3.102380 4.561587 5.036748 0.991404 4.129775 4.085519 2.655393 3.124720 4.155227 1.661973 4.160527 3.566884 4.313827 3.623666 0.000000 3.054450 3.795375 3.576794 5.475137 5.267678 1.553716 4.665272 4.503013 3.226669 3.602120 4.838492 2.271069 4.376703 3.871418 5.154702 4.434844 0.961868 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:2.2094,-1.1277,-.0444;2.7329,-1.7208,.5003;1.2997,-1.5229,-.1202;-1.3038,-.3395,2.7116;-2.4252,.0135,-2.0577;2.0925,.5451,.0731;-.3176,-1.958,-.2243;-.7244,-1.453,-.9531;-.7389,1.7752,.2243;-.9774,2.6946,.3758;-.7773,-1.6197,.5665;.2552,1.7443,.1545;-1.483,.0248,-1.8668;-1.3446,.7479,-1.2272;-1.551,-.4031,1.785;-1.2987,.4461,1.374;1.8978,1.5168,.0448;2.3376,1.8422,-.7463; 1.5687776 1.3372104 1.1262181 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= 4.32D-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 -458.842993287704 -458.842993288 1 4.573808131975e+02 -1.672780842237e+03 4.629917486995e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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. PT28.200S Fri Sep 30 02:21:02 2022 -19.14723 -19.13053 -19.12759 -19.12663 -19.11814 -19.10296 -1.03985 -1.02056 -1.01676 -1.01592 -1.00410 -0.98730 -0.56372 -0.54572 -0.54386 -0.53868 -0.53044 -0.51176 -0.44423 -0.42782 -0.40069 -0.39712 -0.38567 -0.36113 -0.34494 -0.32825 -0.32405 -0.31914 -0.31740 -0.30052 -0.00386 0.03465 0.03892 0.04235 0.06055 0.10095 0.11616 0.11707 0.12437 0.12963 0.13777 0.14625 0.15809 0.16769 0.17094 0.18239 0.19819 0.20591 0.21314 0.21652 0.23109 0.23668 0.24410 0.25641 0.26675 0.26996 0.27623 0.27711 0.29557 0.30394 0.30707 0.34406 0.35569 0.38370 0.41214 0.43159 0.48856 0.49528 0.49946 0.51588 0.54234 0.56084 0.57624 0.59044 0.59693 0.59964 0.62106 0.63934 0.90890 0.93837 0.94184 0.95944 0.99178 1.00254 1.01052 1.01820 1.02686 1.03228 1.04425 1.05335 1.06481 1.07005 1.07629 1.08534 1.08990 1.11400 1.20011 1.23017 1.24282 1.26991 1.27525 1.29698 1.31214 1.33427 1.34077 1.35233 1.36758 1.37240 1.40920 1.42327 1.44170 1.45593 1.49448 1.51902 1.55666 1.58066 1.60220 1.61712 1.62891 1.67193 1.70168 1.73075 1.75481 1.77088 1.82264 1.83054 2.00719 2.01671 2.02121 2.02948 2.03815 2.20759 2.25547 2.28054 2.29658 2.31455 2.33298 2.39939 2.46113 2.46952 2.48929 2.50623 2.52459 2.64418 2.65473 2.68913 2.73379 2.74319 2.75370 2.78704 3.06645 3.08435 3.09418 3.10893 3.11940 3.12758 3.13786 3.14395 3.16185 3.17889 3.19409 3.21043 3.28482 3.30025 3.30776 3.32054 3.32903 3.37538 3.66490 3.68053 3.70690 3.71024 3.73029 3.76597 3.87923 3.88930 3.90147 3.91157 3.91588 3.93528 4.96777 4.97575 4.98074 5.00131 5.00473 5.02964 5.35762 5.36277 5.37298 5.39569 5.44803 5.46795 5.63697 5.64569 5.65731 5.67641 5.68545 5.69295 49.86082 49.87230 49.87931 49.90517 49.92472 49.95152 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 -0.716709 0.277085 0.423224 0.269774 0.263049 0.416355 -0.661272 0.345416 -0.740751 0.297767 0.351861 0.426797 -0.630399 0.356972 -0.639558 0.367953 -0.669716 0.262150 -0.00000 -0.2444 3.2197 1.3902 3.5155 -35.4329 -37.3598 -37.1749 -5.3573 2.3070 -3.8099 1.2230 -0.7039 -0.5191 -5.3573 2.3070 -3.8099 2.7612 35.1183 26.6135 3.4731 0.3828 -16.6287 -6.3321 -0.8577 2.7006 -14.8872 -543.9566 -446.0323 -276.8184 -27.5974 59.9470 -45.0878 -14.0016 -13.5077 -5.1813 -149.6142 -132.0399 -129.3305 -28.8790 -8.2874 2.8822 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-171 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF25 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8429933 RMSD=1.649e-09 Dipole=1.3736369,0.0763191,-0.142316 Quadrupole=-2.9360712,-1.8839766,4.8200478,1.0556722,-2.9275978,-0.2613037 PG=C01 [X(H12O6)] 0 -0.9378758534 -1.4407685101 1.7937584436 0 -1.213315702 -1.3715892314 2.7112184091 0 -1.3616757669 -0.6876630079 1.3010999612 0 0.835379343 2.6804170558 1.1373619061 0 -0.9696783597 0.6401286925 -2.9501000674 0 0.6129237034 -1.7042944488 1.2010018189 0 -1.8612827232 0.601739628 0.3504622003 0 -1.7406936964 0.3566307688 -0.5860207345 0 1.6746269956 0.2466051548 -0.9482764731 0 2.5580378472 0.2867650318 -1.3265734152 0 -1.2302437563 1.3351843708 0.473094894 0 1.6551121135 -0.5494145262 -0.3483870266 0 -0.839698518 0.0268776057 -2.2211016766 0 0.0946580774 0.1151751881 -1.9559989556 0 0.3646140522 2.3399386789 0.3716991421 0 0.9588797922 1.6895731915 -0.049756373 0 1.4667175344 -1.8169970891 0.7098639266 0 1.4316314649 -2.7029999419 0.3370929732 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 geom=checkguess=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:-.9379,-1.4408,1.7938;-1.2133,-1.3716,2.7112;-1.3617,-.6877,1.3011;.8354,2.6804,1.1374;-.9697,.6401,-2.9501;.6129,-1.7043,1.201;-1.8613,.6017,.3505;-1.7407,.3566,-.586;1.6746,.2466,-.9483;2.558,.2868,-1.3266;-1.2302,1.3352,.4731;1.6551,-.5494,-.3484;-.8397,.0269,-2.2211;.0947,.1152,-1.956;.3646,2.3399,.3717;.9589,1.6896,-.0498;1.4667,-1.817,.7099;1.4316,-2.703,.3371; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF25 gas 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 30 293.5790691689 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) -0.0137821163 0.000000 0.960409 0.000000 0.994729 1.574230 0.000000 4.534254 4.805510 4.024652 0.000000 5.180284 6.013060 4.470950 4.912062 0.000000 1.681007 2.393031 2.223196 4.390812 5.023206 0.000000 2.666013 3.144369 1.678058 3.494581 3.419085 3.487536 0.000000 3.088448 3.759875 2.189847 3.873781 2.502740 3.602829 0.975510 0.000000 4.146222 4.934640 3.892517 3.313256 3.339837 3.090731 3.783583 3.436241 0.000000 4.994222 5.768623 4.818540 3.842929 3.899421 3.759844 4.737304 4.362613 0.961840 0.000000 3.087968 3.512279 2.189698 2.552979 3.502750 3.628436 0.975290 1.529658 3.412268 4.323085 0.000000 3.479495 4.273761 3.441065 3.648455 3.882454 2.195566 3.765445 3.522625 0.996943 1.572043 3.542855 0.000000 4.275830 5.140339 3.631657 4.596350 0.961463 4.100958 2.826135 1.895790 2.826694 3.523114 3.020412 3.172263 0.000000 4.189006 5.069929 3.657069 4.086321 1.548104 3.680451 3.063040 2.302967 1.878585 2.548305 3.023952 2.336902 0.975243 0.000000 4.244111 4.662473 3.606970 0.961137 3.962832 4.135846 2.824253 3.046811 2.800092 3.451197 1.887693 3.245346 3.677395 3.231196 0.000000 4.098203 4.659628 3.586230 1.551217 3.637673 3.633513 3.049077 3.058106 1.844394 2.481016 2.278426 2.363681 3.273252 2.619040 0.976602 0.000000 2.664291 3.374372 3.102380 4.561587 5.036748 0.991404 4.129775 4.085519 2.655393 3.124720 4.155227 1.661973 4.160527 3.566884 4.313827 3.623666 0.000000 3.054450 3.795375 3.576794 5.475137 5.267678 1.553716 4.665272 4.503013 3.226669 3.602120 4.838492 2.271069 4.376703 3.871418 5.154702 4.434844 0.961868 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:2.2094,-1.1277,-.0444;2.7329,-1.7208,.5003;1.2997,-1.5229,-.1202;-1.3038,-.3395,2.7116;-2.4252,.0135,-2.0577;2.0925,.5451,.0731;-.3176,-1.958,-.2243;-.7244,-1.453,-.9531;-.7389,1.7752,.2243;-.9774,2.6946,.3758;-.7773,-1.6197,.5665;.2552,1.7443,.1545;-1.483,.0248,-1.8668;-1.3446,.7479,-1.2272;-1.551,-.4031,1.785;-1.2987,.4461,1.374;1.8978,1.5168,.0448;2.3376,1.8422,-.7463; 1.5687776 1.3372104 1.1262181 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= 4.32D-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 -458.842993287704 -458.842993288 1 4.573808131975e+02 -1.672780842237e+03 4.629917486995e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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 7.2909 170.05 0.0209 0.000 30 31 0.69425 -458.575058246 2 Singlet-A 7.6217 162.67 0.0327 0.000 28 31 -0.44728 28 34 -0.11960 29 31 0.50367 3 Singlet-A 7.7019 160.98 0.0691 0.000 27 31 -0.39540 28 31 0.39935 29 31 0.35278 29 32 0.10299 4 Singlet-A 7.7846 159.27 0.0154 0.000 27 31 0.53068 27 33 0.10722 28 31 0.30234 29 31 0.25851 29 32 0.12417 5 Singlet-A 7.8455 158.03 0.0523 0.000 26 31 0.66589 26 32 0.12552 6 Singlet-A 8.1631 151.88 0.0792 0.000 25 31 0.66985 25 33 -0.10051 26 32 0.10247 7 Singlet-A 8.3006 149.37 0.0174 0.000 29 31 0.13849 29 32 -0.15524 30 32 0.59661 30 33 0.20009 30 35 -0.13401 8 Singlet-A 8.4286 147.10 0.0036 0.000 27 31 0.11629 27 33 -0.15221 30 32 -0.19796 30 33 0.60593 30 34 -0.13932 9 Singlet-A 8.4912 146.02 0.0175 0.000 28 31 0.13745 28 34 -0.20296 29 32 -0.31406 29 34 0.12469 29 35 0.11975 30 32 -0.18163 30 34 0.47544 10 Singlet-A 8.5551 144.92 0.0326 0.000 28 32 0.35664 28 34 -0.10367 28 35 -0.12893 29 31 -0.13933 29 32 0.27862 29 33 0.15196 29 34 0.20785 29 35 -0.12669 30 32 0.19181 30 33 0.12755 30 34 0.28194 11 Singlet-A 8.5734 144.62 0.0121 0.000 24 31 0.17125 27 34 -0.14167 28 31 -0.13659 28 32 -0.19816 28 34 0.35069 29 32 0.22617 29 34 -0.20755 30 33 0.13483 30 34 0.34424 12 Singlet-A 8.7194 142.19 0.0097 0.000 24 31 0.22640 26 32 -0.12997 27 31 -0.14257 27 32 -0.10372 27 33 0.41255 27 34 -0.20917 27 35 0.10354 28 34 -0.11828 29 33 -0.19469 29 34 0.17109 30 33 0.15879 30 34 -0.20219 13 Singlet-A 8.7681 141.40 0.0040 0.000 24 31 -0.25361 26 31 -0.13300 26 32 0.48556 26 33 -0.12507 26 35 0.18500 27 33 0.15557 29 33 -0.19754 14 Singlet-A 8.8426 140.21 0.0089 0.000 24 31 0.46742 26 31 -0.10839 26 32 0.33117 26 35 0.12397 27 32 -0.10823 28 32 -0.14072 29 33 0.21920 15 Singlet-A 8.9389 138.70 0.0083 0.000 27 33 0.23484 27 34 -0.10838 28 33 0.38822 28 34 0.10551 28 35 -0.10493 29 32 -0.32564 29 33 0.31089 29 35 -0.17730 30 35 0.10209 16 Singlet-A 8.9756 138.13 0.0121 0.000 24 31 0.29032 28 32 0.47626 28 34 0.18595 29 32 -0.26542 29 33 -0.14012 29 34 -0.17990 17 Singlet-A 9.0739 136.64 0.0033 0.000 26 33 0.11620 27 32 -0.24419 27 33 -0.18390 28 33 0.47134 28 34 -0.10528 29 33 -0.32434 18 Singlet-A 9.0954 136.31 0.0077 0.000 24 31 0.12156 27 32 0.50530 27 34 0.12590 28 32 -0.12682 28 33 0.19408 28 34 -0.15524 30 35 -0.32688 19 Singlet-A 9.1257 135.86 0.0011 0.000 27 32 0.35807 27 34 -0.10753 29 33 -0.21767 29 34 0.18023 30 35 0.48779 20 Singlet-A 9.1327 135.76 0.0099 0.000 26 32 0.18353 26 33 0.59944 26 34 0.14892 28 33 -0.13862 PT1239.400S Fri Sep 30 02:23:53 2022 -19.14723 -19.13053 -19.12759 -19.12663 -19.11814 -19.10296 -1.03985 -1.02056 -1.01676 -1.01592 -1.00410 -0.98730 -0.56372 -0.54572 -0.54386 -0.53868 -0.53044 -0.51176 -0.44423 -0.42782 -0.40069 -0.39712 -0.38567 -0.36113 -0.34494 -0.32825 -0.32405 -0.31914 -0.31740 -0.30052 -0.00386 0.03465 0.03892 0.04235 0.06055 0.10095 0.11616 0.11707 0.12437 0.12963 0.13777 0.14625 0.15809 0.16769 0.17094 0.18239 0.19819 0.20591 0.21314 0.21652 0.23109 0.23668 0.24410 0.25641 0.26675 0.26996 0.27623 0.27711 0.29557 0.30394 0.30707 0.34406 0.35569 0.38370 0.41214 0.43159 0.48856 0.49528 0.49946 0.51588 0.54234 0.56084 0.57624 0.59044 0.59693 0.59964 0.62106 0.63934 0.90890 0.93837 0.94184 0.95944 0.99178 1.00254 1.01052 1.01820 1.02686 1.03228 1.04425 1.05335 1.06481 1.07005 1.07629 1.08534 1.08990 1.11400 1.20011 1.23017 1.24282 1.26991 1.27525 1.29698 1.31214 1.33427 1.34077 1.35233 1.36758 1.37240 1.40920 1.42327 1.44170 1.45593 1.49448 1.51902 1.55666 1.58066 1.60220 1.61712 1.62891 1.67193 1.70168 1.73075 1.75481 1.77088 1.82264 1.83054 2.00719 2.01671 2.02121 2.02948 2.03815 2.20759 2.25547 2.28054 2.29658 2.31455 2.33298 2.39939 2.46113 2.46952 2.48929 2.50623 2.52459 2.64418 2.65473 2.68913 2.73379 2.74319 2.75370 2.78704 3.06645 3.08435 3.09418 3.10893 3.11940 3.12758 3.13786 3.14395 3.16185 3.17889 3.19409 3.21043 3.28482 3.30025 3.30776 3.32054 3.32903 3.37538 3.66490 3.68053 3.70690 3.71024 3.73029 3.76597 3.87923 3.88930 3.90147 3.91157 3.91588 3.93528 4.96777 4.97575 4.98074 5.00131 5.00473 5.02964 5.35762 5.36277 5.37298 5.39569 5.44803 5.46795 5.63697 5.64569 5.65731 5.67641 5.68545 5.69295 49.86082 49.87230 49.87931 49.90517 49.92472 49.95152 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 -0.716709 0.277085 0.423224 0.269774 0.263049 0.416355 -0.661272 0.345416 -0.740751 0.297767 0.351861 0.426797 -0.630399 0.356972 -0.639558 0.367953 -0.669716 0.262150 -0.00000 -0.2444 3.2197 1.3902 3.5155 -35.4329 -37.3598 -37.1749 -5.3573 2.3070 -3.8099 1.2230 -0.7039 -0.5191 -5.3573 2.3070 -3.8099 2.7612 35.1183 26.6135 3.4731 0.3828 -16.6287 -6.3321 -0.8577 2.7006 -14.8872 -543.9566 -446.0323 -276.8184 -27.5974 59.9470 -45.0878 -14.0016 -13.5077 -5.1813 -149.6142 -132.0399 -129.3305 -28.8790 -8.2874 2.8822 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-171 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF25 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8429933 RMSD=1.649e-09 PG=C01 [X(H12O6)] 0 -0.9378758534 -1.4407685101 1.7937584436 0 -1.213315702 -1.3715892314 2.7112184091 0 -1.3616757669 -0.6876630079 1.3010999612 0 0.835379343 2.6804170558 1.1373619061 0 -0.9696783597 0.6401286925 -2.9501000674 0 0.6129237034 -1.7042944488 1.2010018189 0 -1.8612827232 0.601739628 0.3504622003 0 -1.7406936964 0.3566307688 -0.5860207345 0 1.6746269956 0.2466051548 -0.9482764731 0 2.5580378472 0.2867650318 -1.3265734152 0 -1.2302437563 1.3351843708 0.473094894 0 1.6551121135 -0.5494145262 -0.3483870266 0 -0.839698518 0.0268776057 -2.2211016766 0 0.0946580774 0.1151751881 -1.9559989556 0 0.3646140522 2.3399386789 0.3716991421 0 0.9588797922 1.6895731915 -0.049756373 0 1.4667175344 -1.8169970891 0.7098639266 0 1.4316314649 -2.7029999419 0.3370929732 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 geom=checkguess=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:-.9379,-1.4408,1.7938;-1.2133,-1.3716,2.7112;-1.3617,-.6877,1.3011;.8354,2.6804,1.1374;-.9697,.6401,-2.9501;.6129,-1.7043,1.201;-1.8613,.6017,.3505;-1.7407,.3566,-.586;1.6746,.2466,-.9483;2.558,.2868,-1.3266;-1.2302,1.3352,.4731;1.6551,-.5494,-.3484;-.8397,.0269,-2.2211;.0947,.1152,-1.956;.3646,2.3399,.3717;.9589,1.6896,-.0498;1.4667,-1.817,.7099;1.4316,-2.703,.3371; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-solo CONF25 gas 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 30 293.5790691689 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) -0.0137821163 0.000000 0.960409 0.000000 0.994729 1.574230 0.000000 4.534254 4.805510 4.024652 0.000000 5.180284 6.013060 4.470950 4.912062 0.000000 1.681007 2.393031 2.223196 4.390812 5.023206 0.000000 2.666013 3.144369 1.678058 3.494581 3.419085 3.487536 0.000000 3.088448 3.759875 2.189847 3.873781 2.502740 3.602829 0.975510 0.000000 4.146222 4.934640 3.892517 3.313256 3.339837 3.090731 3.783583 3.436241 0.000000 4.994222 5.768623 4.818540 3.842929 3.899421 3.759844 4.737304 4.362613 0.961840 0.000000 3.087968 3.512279 2.189698 2.552979 3.502750 3.628436 0.975290 1.529658 3.412268 4.323085 0.000000 3.479495 4.273761 3.441065 3.648455 3.882454 2.195566 3.765445 3.522625 0.996943 1.572043 3.542855 0.000000 4.275830 5.140339 3.631657 4.596350 0.961463 4.100958 2.826135 1.895790 2.826694 3.523114 3.020412 3.172263 0.000000 4.189006 5.069929 3.657069 4.086321 1.548104 3.680451 3.063040 2.302967 1.878585 2.548305 3.023952 2.336902 0.975243 0.000000 4.244111 4.662473 3.606970 0.961137 3.962832 4.135846 2.824253 3.046811 2.800092 3.451197 1.887693 3.245346 3.677395 3.231196 0.000000 4.098203 4.659628 3.586230 1.551217 3.637673 3.633513 3.049077 3.058106 1.844394 2.481016 2.278426 2.363681 3.273252 2.619040 0.976602 0.000000 2.664291 3.374372 3.102380 4.561587 5.036748 0.991404 4.129775 4.085519 2.655393 3.124720 4.155227 1.661973 4.160527 3.566884 4.313827 3.623666 0.000000 3.054450 3.795375 3.576794 5.475137 5.267678 1.553716 4.665272 4.503013 3.226669 3.602120 4.838492 2.271069 4.376703 3.871418 5.154702 4.434844 0.961868 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:2.2094,-1.1277,-.0444;2.7329,-1.7208,.5003;1.2997,-1.5229,-.1202;-1.3038,-.3395,2.7116;-2.4252,.0135,-2.0577;2.0925,.5451,.0731;-.3176,-1.958,-.2243;-.7244,-1.453,-.9531;-.7389,1.7752,.2243;-.9774,2.6946,.3758;-.7773,-1.6197,.5665;.2552,1.7443,.1545;-1.483,.0248,-1.8668;-1.3446,.7479,-1.2272;-1.551,-.4031,1.785;-1.2987,.4461,1.374;1.8978,1.5168,.0448;2.3376,1.8422,-.7463; 1.5687776 1.3372104 1.1262181 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= 2.66D-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 -458.847926883751 -458.861960998421 -0.014034114670 -458.862052988134 -0.000091989713 -458.862107317981 -0.000054329848 -458.862121460674 -0.000014142693 -458.862121587325 -0.000000126651 -458.862121641319 -0.000000053993 -458.862121643762 -0.000000002443 -458.862121643810 -0.000000000048 -458.862121644 9 4.573278920112e+02 -1.672836776318e+03 4.630814756101e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284946 LenY= 1415141621 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. PT439.100S Fri Sep 30 02:24:50 2022 -19.14498 -19.12968 -19.12644 -19.12606 -19.11741 -19.10295 -1.03708 -1.01846 -1.01444 -1.01355 -1.00213 -0.98576 -0.56074 -0.54349 -0.54142 -0.53645 -0.52848 -0.51054 -0.44293 -0.42748 -0.40059 -0.39685 -0.38562 -0.36149 -0.34343 -0.32789 -0.32354 -0.31900 -0.31739 -0.30101 -0.00408 0.03362 0.03842 0.04168 0.05988 0.09965 0.11609 0.11676 0.12313 0.12986 0.13740 0.14560 0.15714 0.16634 0.17049 0.18056 0.19542 0.20492 0.21117 0.21248 0.22705 0.23375 0.24010 0.25071 0.26056 0.26756 0.27216 0.27485 0.28715 0.29776 0.30571 0.33583 0.34806 0.37342 0.40156 0.41642 0.46981 0.47265 0.47821 0.48765 0.49826 0.52330 0.53873 0.54998 0.55208 0.56002 0.57983 0.58550 0.60362 0.61142 0.62416 0.64322 0.65721 0.68528 0.70056 0.72623 0.72689 0.74426 0.77233 0.78412 0.80221 0.80837 0.82281 0.83973 0.84376 0.85305 0.86911 0.87965 0.88239 0.88778 0.90402 0.91372 0.92536 0.94131 0.95298 0.96278 0.97235 0.98643 0.99777 1.02536 1.02946 1.04510 1.05393 1.06537 1.07218 1.07461 1.09189 1.09983 1.11014 1.11464 1.12515 1.13618 1.16576 1.17136 1.18668 1.20439 1.21264 1.23341 1.24689 1.26065 1.27759 1.28880 1.30188 1.30839 1.32546 1.33197 1.35324 1.38615 1.41277 1.42525 1.44531 1.45195 1.49729 1.52042 1.53083 1.53592 1.54926 1.55172 1.58000 1.58715 1.60783 1.62751 1.68273 1.71463 1.75122 1.79320 1.81004 1.83014 1.84247 1.95519 2.01673 2.04115 2.08585 2.11064 2.21111 2.22293 2.23728 2.27419 2.68285 2.68846 2.69871 2.71348 2.72423 2.74472 2.77266 2.79287 2.85972 2.89666 2.90411 2.92818 3.07918 3.09800 3.11360 3.13179 3.17189 3.17985 3.20330 3.21510 3.24522 3.28767 3.30109 3.30517 3.32917 3.35485 3.36091 3.36945 3.38171 3.40696 3.41313 3.42158 3.44230 3.45045 3.47177 3.49171 3.49857 3.50785 3.52855 3.54401 3.55917 3.61087 3.76050 3.77459 3.80430 3.83906 3.85216 3.94769 3.99389 4.00319 4.01582 4.02577 4.02994 4.11065 4.13645 4.14710 4.16807 4.18951 4.22481 4.27117 4.29696 4.30701 4.33310 4.34443 4.35795 4.37343 4.62756 4.63141 4.63839 4.64439 4.65759 4.70936 4.79425 4.82721 4.83702 4.85089 4.86719 4.88891 5.06815 5.07564 5.08638 5.09898 5.11375 5.12130 5.12666 5.14221 5.17084 5.18231 5.21031 5.23530 5.25053 5.25885 5.26811 5.28258 5.29876 5.30777 5.31102 5.36194 5.37138 5.38759 5.39647 5.42576 5.43085 5.46406 5.47888 5.48965 5.50112 5.51594 5.51948 5.56334 5.57834 5.58168 5.58628 5.59799 5.61538 5.63368 5.64641 5.68051 5.72309 5.75078 5.77452 5.78531 5.79872 5.81152 5.84566 5.90307 6.91125 6.93711 6.96348 6.96541 6.97611 6.99771 7.01314 7.02314 7.05911 7.07158 7.07780 7.13609 14.34752 14.35914 14.36280 14.36639 14.38224 14.38522 14.39729 14.41047 14.42390 14.42440 14.43176 14.43690 14.43980 14.44770 14.45698 14.46929 14.48223 14.49212 14.64824 14.65541 14.66881 14.67055 14.67715 14.69238 15.03270 15.05536 15.06268 15.07410 15.07843 15.10618 49.98225 49.98674 50.00648 50.03405 50.04364 50.06474 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 -0.722736 0.230249 0.481390 0.230738 0.227011 0.470877 -0.685591 0.344873 -0.736045 0.251973 0.357607 0.498378 -0.615310 0.380591 -0.644805 0.406595 -0.705271 0.229475 -0.00000 -0.2130 3.0221 1.2710 3.2854 -35.2463 -36.9945 -36.9004 -4.9645 2.1580 -3.5860 1.1341 -0.6141 -0.5200 -4.9645 2.1580 -3.5860 2.8252 33.6282 25.0070 3.4186 0.1303 -15.8592 -6.1485 -1.3731 2.8324 -14.2146 -542.1939 -442.0670 -274.5165 -26.2382 57.3860 -43.0450 -12.8378 -12.6862 -5.0957 -149.2917 -131.5079 -128.9907 -28.1147 -8.2290 4.0289 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-171 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF25 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8621216 RMSD=7.322e-09 Dipole=1.2837896,0.0588082,-0.1385243 Quadrupole=-2.7351496,-1.7550569,4.4902064,0.9423846,-2.7448567,-0.2378593 PG=C01 [X(H12O6)] 0 -0.9378758534 -1.4407685101 1.7937584436 0 -1.213315702 -1.3715892314 2.7112184091 0 -1.3616757669 -0.6876630079 1.3010999612 0 0.835379343 2.6804170558 1.1373619061 0 -0.9696783597 0.6401286925 -2.9501000674 0 0.6129237034 -1.7042944488 1.2010018189 0 -1.8612827232 0.601739628 0.3504622003 0 -1.7406936964 0.3566307688 -0.5860207345 0 1.6746269956 0.2466051548 -0.9482764731 0 2.5580378472 0.2867650318 -1.3265734152 0 -1.2302437563 1.3351843708 0.473094894 0 1.6551121135 -0.5494145262 -0.3483870266 0 -0.839698518 0.0268776057 -2.2211016766 0 0.0946580774 0.1151751881 -1.9559989556 0 0.3646140522 2.3399386789 0.3716991421 0 0.9588797922 1.6895731915 -0.049756373 0 1.4667175344 -1.8169970891 0.7098639266 0 1.4316314649 -2.7029999419 0.3370929732