Gaussian 16 GINC-CIBELES2-245 LAMSABHI Optimization 6Agua-solo CONF28 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:-.2086,-1.8969,.1177;-1.0743,-1.4146,.0226;-.4116,-2.7868,.4103;1.4285,.6241,-1.2289;.9358,-1.1068,-2.6763;-2.0295,.4225,.2856;-1.1479,1.7346,.8091;-.52,1.9762,.1161;.9161,.2044,1.9378;1.4358,.6232,1.2409;-.5654,1.3063,1.4651;.6292,-.6276,1.539;1.4117,-.9927,-1.8527;.8819,-1.4576,-1.1723;1.3885,1.4786,-.7483;2.1478,1.9852,-1.0377;-2.3823,-.4481,-.0382;-2.7788,-.2725,-.8925; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212847/Gau-30553.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212847/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF28 #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 CONF28 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 1 1 1 2 4 4 5 6 6 7 7 9 9 9 13 15 17 2 3 14 17 13 15 13 7 17 8 11 10 11 12 14 16 18 0.9955 0.9585 1.7454 1.6275 1.7331 0.9812 0.958 1.6652 0.9937 0.9658 0.9763 0.965 1.9059 0.9662 0.9797 0.9575 0.958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 8 10 10 11 7 4 4 5 4 2 2 6 1 1 1 7 7 7 9 9 9 11 13 13 13 15 17 17 17 3 14 14 8 11 11 11 12 12 9 5 14 14 16 6 18 18 107.1483 110.5386 126.2753 108.4029 100.4567 101.7728 89.3474 103.6274 99.4814 152.1363 115.1746 101.4181 105.7767 106.2857 102.8712 118.35 106.0725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A18 A19 A20 A21 A22 A23 A24 A25 1 13 7 1 1 13 7 1 2 4 6 14 2 4 6 14 17 15 17 13 17 15 17 13 4 6 5 8 4 6 5 8 -1 -1 -1 -1 -2 -2 -2 -2 174.5947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.1295 170.9899 166.1313 186.1694 173.4514 173.1339 181.1706 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 3 3 3 3 14 14 8 8 11 11 10 5 14 6 8 10 12 1 1 1 1 1 1 1 1 7 7 7 7 9 13 13 7 7 9 9 13 13 13 13 17 17 17 17 17 17 17 17 11 15 15 11 11 11 11 4 5 4 5 6 18 6 18 2 18 2 18 12 16 16 9 9 7 7 63.5791 -53.9185 -164.0047 78.4977 142.2869 -102.643 -73.8051 41.265 66.8207 -55.9332 -37.8385 -160.5924 103.7086 -92.5088 154.9282 74.0244 -37.4689 42.5456 -61.1629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 312 210 298.5385942310 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= 4.41D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 30 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00163 0.00286 0.00513 0.00522 0.00617 0.00969 0.01112 0.01422 0.01812 0.01973 0.02056 0.02663 0.03368 0.03469 0.03759 0.04876 0.05608 0.06613 0.06844 0.07302 0.07476 0.07861 0.08912 0.09553 0.12106 0.13391 0.14394 0.15682 0.16056 0.16888 0.17249 0.20757 0.45403 0.47545 0.50522 0.51475 0.52279 0.53194 0.54674 0.54754 0.55902 0.55942 0.56023 0.57753 0.92072 1.45546 30.38877 -8.46301962e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 1.87322 1.81721 3.36570 3.17968 3.32021 1.85853 1.81625 3.21052 1.87606 1.83513 1.84690 1.83235 3.67396 1.83360 1.85372 1.81664 1.81437 1.87289 1.89443 2.21955 1.94233 1.74648 1.77145 1.54578 1.81538 1.77406 2.56531 2.15634 1.85343 1.85645 1.86576 1.84797 2.31551 1.88116 2.95016 2.97081 3.01852 2.90750 3.27910 2.95390 2.92877 3.10374 1.20274 -1.07278 -2.76897 1.23870 2.59963 -1.40878 -1.16145 1.11332 1.07673 -1.46317 -0.74556 2.99772 1.81539 -1.37545 2.80284 1.35668 -0.63918 0.73603 -1.07936 -0.00004 0.00001 -0.00003 -0.00002 0.00001 0.00005 0.00001 0.00002 0.00005 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00010 -0.00012 0.00001 0.00003 0.00002 -0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00000 -0.00009 0.00004 0.00000 -0.00007 0.00001 0.00006 -0.00019 -0.00006 -0.00005 -0.00014 0.00000 0.00002 -0.00002 0.00002 -0.00009 -0.00002 -0.00005 0.00002 0.00003 -0.00002 0.00005 -0.00001 -0.00003 0.00000 -0.00003 -0.00000 0.00000 -0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00012 -0.00001 -0.00027 -0.00000 -0.00002 -0.00019 -0.00002 -0.00003 0.00002 -0.00000 -0.00024 -0.00003 -0.00002 -0.00002 -0.00002 -0.00000 -0.00006 -0.00023 0.00029 -0.00003 0.00011 -0.00024 -0.00001 -0.00002 -0.00022 -0.00031 -0.00005 0.00002 0.00004 0.00003 -0.00011 0.00001 0.00031 0.00003 -0.00019 -0.00002 0.00012 0.00029 -0.00012 0.00021 0.00004 0.00050 -0.00042 0.00004 0.00065 0.00071 0.00027 0.00034 -0.00043 -0.00025 -0.00057 -0.00039 -0.00006 -0.00073 -0.00047 0.00066 0.00033 -0.00071 -0.00065 0.00002 0.00001 -0.00016 -0.00005 -0.00011 0.00005 0.00002 -0.00018 0.00006 0.00002 -0.00002 0.00001 0.00016 0.00003 0.00003 0.00002 0.00002 0.00009 0.00023 -0.00027 0.00011 -0.00010 -0.00007 -0.00001 -0.00000 -0.00014 0.00005 -0.00018 0.00006 -0.00005 0.00000 0.00012 -0.00011 0.00005 -0.00022 0.00002 0.00008 -0.00007 -0.00013 -0.00014 0.00009 0.00001 -0.00024 -0.00002 -0.00007 0.00015 0.00010 0.00014 0.00001 0.00005 0.00004 0.00002 0.00012 0.00010 -0.00001 0.00006 0.00018 -0.00002 -0.00009 0.00001 0.00002 0.00001 -0.00000 -0.00004 -0.00006 -0.00038 0.00004 0.00000 -0.00037 0.00004 -0.00001 0.00001 0.00001 -0.00008 0.00000 0.00001 0.00000 -0.00000 0.00009 0.00016 -0.00049 0.00040 -0.00013 0.00004 -0.00025 -0.00001 -0.00016 -0.00017 -0.00049 0.00001 -0.00003 0.00004 0.00014 -0.00022 0.00005 0.00009 0.00005 -0.00011 -0.00009 -0.00001 0.00015 -0.00003 0.00022 -0.00020 0.00048 -0.00049 0.00020 0.00075 0.00086 0.00028 0.00039 -0.00039 -0.00023 -0.00045 -0.00029 -0.00006 -0.00068 -0.00030 0.00063 0.00024 -0.00069 -0.00063 1.87323 1.81721 3.36566 3.17963 3.31983 1.85857 1.81626 3.21015 1.87610 1.83513 1.84690 1.83236 3.67388 1.83360 1.85374 1.81664 1.81437 1.87297 1.89459 2.21906 1.94273 1.74635 1.77149 1.54553 1.81537 1.77390 2.56515 2.15585 1.85344 1.85642 1.86579 1.84812 2.31529 1.88121 2.95024 2.97086 3.01841 2.90741 3.27909 2.95405 2.92875 3.10396 1.20254 -1.07229 -2.76946 1.23890 2.60038 -1.40792 -1.16117 1.11371 1.07634 -1.46340 -0.74601 2.99743 1.81533 -1.37612 2.80254 1.35731 -0.63894 0.73534 -1.07999 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000048 0.001339 0.000344 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.929633e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 4 4 5 6 6 7 7 9 9 9 13 15 17 2 3 14 17 13 15 13 7 17 8 11 10 11 12 14 16 18 0.9913 0.9616 1.7811 1.6826 1.757 0.9835 0.9611 1.6989 0.9928 0.9711 0.9773 0.9696 1.9442 0.9703 0.9809 0.9613 0.9601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 8 10 10 11 7 4 4 5 4 2 2 6 1 1 1 7 7 7 9 9 9 11 13 13 13 15 17 17 17 3 14 14 8 11 11 11 12 12 9 5 14 14 16 6 18 18 107.3084 108.5428 127.1709 111.2875 100.0661 101.4965 88.5668 104.0136 101.6462 146.9817 123.5492 106.1939 106.3669 106.9 105.8811 132.6689 107.7828 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A18 A19 A20 A21 A22 A23 A24 1 13 7 1 1 13 7 2 4 6 14 2 4 6 17 15 17 13 17 15 17 4 6 5 8 4 6 5 -1 -1 -1 -1 -2 -2 -2 169.0314 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.2149 172.9483 166.5873 187.8786 169.2458 167.8062 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2 2 3 3 3 3 14 14 8 8 11 11 10 5 14 6 8 10 1 1 1 1 1 1 1 1 7 7 7 7 9 13 13 7 7 9 13 13 13 13 17 17 17 17 17 17 17 17 11 15 15 11 11 11 4 5 4 5 6 18 6 18 2 18 2 18 12 16 16 9 9 7 68.9119 -61.4656 -158.6503 70.9723 148.9481 -80.7172 -66.5459 63.7888 61.6922 -83.8335 -42.7175 171.7568 104.0142 -78.8073 160.5907 77.7321 -36.6222 42.1716 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0147880180 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:-.2086,-1.8969,.1177;-1.0743,-1.4146,.0227;-.4116,-2.7868,.4103;1.4285,.6241,-1.2289;.9358,-1.1068,-2.6763;-2.0295,.4225,.2856;-1.1479,1.7346,.8091;-.52,1.9762,.1161;.9161,.2044,1.9378;1.4358,.6232,1.2409;-.5654,1.3063,1.4651;.6292,-.6276,1.539;1.4117,-.9927,-1.8527;.8819,-1.4576,-1.1723;1.3885,1.4786,-.7483;2.1478,1.9852,-1.0377;-2.3823,-.4481,-.0382;-2.7788,-.2725,-.8925; 0.000000 0.995523 0.000000 0.958538 1.572442 0.000000 3.293799 3.462172 4.208055 0.000000 3.120903 3.379262 3.763660 2.309514 0.000000 2.953580 2.087215 3.596267 3.780497 4.461460 0.000000 3.814218 3.246714 4.598305 3.467632 4.956154 1.665194 0.000000 3.885623 3.437041 4.773340 2.726522 4.407037 2.172832 0.965840 0.000000 2.998894 3.201617 3.611538 3.235209 4.796786 3.384361 2.806317 2.918930 0.000000 3.212001 3.455032 3.966253 2.469783 4.311281 3.600175 2.845527 2.630749 0.964987 0.000000 3.493392 3.121369 4.229670 3.420379 5.022781 2.077505 0.976251 1.506875 1.905911 2.126453 0.000000 2.081700 2.412607 2.649433 3.141193 4.253519 3.121339 3.044813 3.182015 0.966182 1.517908 2.274353 0.000000 2.706558 3.142478 3.415371 1.733082 0.958003 4.291524 4.590760 4.052443 4.005804 3.490284 4.494744 3.499924 0.000000 1.745352 2.292708 2.438185 2.153047 1.545289 3.759885 4.270401 3.926390 3.526467 3.234203 4.085364 2.846759 0.979688 0.000000 3.833427 3.876914 4.772532 0.981203 3.256792 3.723883 2.987393 2.153456 3.010287 2.165803 2.957521 3.200716 2.706988 3.009647 0.000000 4.685988 4.802561 5.605320 1.551295 3.703340 4.652182 3.786145 2.906625 3.679895 2.748389 3.753188 3.971420 3.173982 3.670649 0.957510 0.000000 2.616901 1.627452 3.091015 4.133987 4.289889 0.993673 2.646913 3.060955 3.899984 4.166770 2.939282 3.404307 4.240706 3.600054 4.293719 5.238511 0.000000 3.203903 2.246597 3.690929 4.314920 4.204326 1.559596 3.095761 3.343055 4.678685 4.807960 3.598633 4.201555 4.359034 3.857943 4.522606 5.421220 0.958039 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:-.1497,1.6955,.8675;.61,1.6507,.2256;-.0074,2.4654,1.4205;-1.7016,-.761,-.6836;-2.4145,1.3605,-1.2534;1.9075,.3606,-.7786;1.7252,-1.2848,-.5989;.8896,-1.5454,-1.0071;.3158,-1.1092,1.8214;-.397,-1.4794,1.2866;1.5073,-1.3362,.3513;.1719,-.1555,1.7639;-2.346,.8318,-.4575;-1.6429,1.2508,.0809;-1.2407,-1.627,-.7026;-1.9166,-2.2876,-.8561;1.8498,1.3526,-.7856;1.7583,1.6065,-1.7048; 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0.000000 0.991265 0.000000 0.961627 1.573065 0.000000 3.447869 3.648456 4.353927 0.000000 3.215669 3.493217 3.848721 2.424296 0.000000 3.007596 2.175086 3.702682 3.802584 4.477017 0.000000 3.847342 3.335795 4.673918 3.360391 4.914055 1.698936 0.000000 3.911019 3.544168 4.825673 2.569659 4.349890 2.242185 0.971112 0.000000 2.956101 3.194540 3.581450 3.188853 4.765195 3.406371 2.814514 2.873268 0.000000 3.214044 3.496986 3.970449 2.403074 4.285273 3.620551 2.821782 2.549195 0.969636 0.000000 3.535823 3.200216 4.303785 3.382823 5.039966 2.102855 0.977336 1.508831 1.944177 2.150749 0.000000 2.027571 2.396278 2.615371 3.137255 4.220233 3.165434 3.077008 3.159902 0.970301 1.528833 2.341566 0.000000 2.744242 3.165584 3.461290 1.756977 0.961121 4.183010 4.416751 3.849491 3.900894 3.391421 4.395717 3.401179 0.000000 1.781050 2.297312 2.483240 2.238427 1.554784 3.681893 4.155035 3.789377 3.457071 3.183083 4.033728 2.773822 0.980948 0.000000 3.948087 4.047822 4.876739 0.983491 3.388422 3.766002 2.892219 2.027237 2.923756 2.060205 2.900656 3.165632 2.720302 3.064459 0.000000 4.834187 4.986734 5.744137 1.562398 3.849919 4.672993 3.670901 2.758196 3.659018 2.722749 3.704386 3.994116 3.244890 3.775737 0.961324 0.000000 2.656940 1.682616 3.180033 4.236607 4.385796 0.992770 2.673100 3.142894 3.870139 4.166465 2.933289 3.393856 4.206128 3.567392 4.398393 5.330610 0.000000 3.413030 2.437807 3.881591 4.753665 4.658367 1.577863 3.213617 3.629571 4.782446 5.002685 3.677708 4.324408 4.661154 4.117143 4.949368 5.834479 0.960124 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:.553,1.7055,.8277;1.266,1.3752,.2234;.9374,2.3997,1.371;-1.9119,-.1651,-.693;-1.7351,2.1509,-1.3874;1.8792,-.4302,-.8231;.9901,-1.8545,-.564;.0836,-1.7707,-.9019;-.1634,-.9748,1.8479;-.9673,-1.0837,1.3167;.845,-1.7922,.4005;.0642,-.0378,1.7404;-1.7802,1.585,-.6118;-.9754,1.7746,-.0841;-1.8111,-1.1347,-.5621;-2.6612,-1.5342,-.7669;2.2744,.4796,-.7826;2.6728,.6646,-1.6364; 1.6167361 1.4750793 1.1382963 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 5.05D-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 -9.85149580e-01 1.05377051e+00 -1.00331367e+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 0.003081610 0.001940069 0.001137793 -0.001343265 -0.000809878 0.000493573 -0.000508500 -0.003161050 0.000922145 0.001023930 -0.001829925 -0.002120464 -0.001098724 -0.001360136 -0.003640665 -0.000615159 0.001836466 -0.000096811 -0.001962568 0.000109919 0.000754556 0.003218049 0.001349863 -0.002826626 -0.001985422 0.001727901 0.002796964 0.002434551 0.001939527 -0.003306628 0.001422726 -0.000068006 0.002717573 -0.000536336 -0.004155221 -0.001706477 0.002281400 0.002391120 0.001187998 -0.001558225 -0.001972839 0.001148311 -0.003972191 0.000564890 0.005555373 0.002741513 0.002611150 -0.001307471 0.000290682 -0.001653545 0.000982280 -0.002914072 0.000539695 -0.002691423 0.005555373 0.002151505 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.842570829572 -458.842576020411 -0.000005190839 -458.842576020444 -0.000000000033 -458.842576084954 -0.000000064510 -458.842576086912 -0.000000001959 -458.842576086944 -0.000000000032 -458.842576086982 -0.000000000038 -458.842576087 7 4.573788320051e+02 -1.681952834671e+03 4.674865195400e+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) PT5960.800S Fri Sep 30 02:16:05 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 -0.774961 0.443341 0.294512 0.409930 0.263685 0.423245 -0.644473 0.330936 -0.590044 0.293534 0.334889 0.334050 -0.651797 0.398198 -0.730448 0.288602 -0.689281 0.266082 -0.00000 -19.14683 -19.13943 -19.13620 -19.12926 -19.11337 -19.10710 -1.04115 -1.03031 -1.02204 -1.01553 -1.00349 -0.99238 -0.56795 -0.55869 -0.54738 -0.54157 -0.51775 -0.51495 -0.44544 -0.43323 -0.40462 -0.39712 -0.38936 -0.36596 -0.34397 -0.33752 -0.33109 -0.32851 -0.31434 -0.29840 -0.00619 0.02658 0.03806 0.04602 0.07672 0.09390 0.10997 0.11413 0.12336 0.13389 0.13783 0.15057 0.15577 0.17603 0.17990 0.18191 0.18742 0.19672 0.21527 0.22912 0.23344 0.23781 0.24347 0.24806 0.25111 0.25761 0.26123 0.26953 0.27915 0.28805 0.30141 0.33276 0.37993 0.41614 0.43811 0.44726 0.48647 0.49365 0.50656 0.51826 0.54862 0.55121 0.56148 0.58097 0.59368 0.60832 0.61777 0.63332 0.90597 0.91787 0.92822 0.96590 0.97206 0.98302 0.98989 1.00279 1.00939 1.03127 1.03321 1.04536 1.05340 1.05890 1.07034 1.07687 1.08785 1.11387 1.18628 1.23622 1.24979 1.26036 1.28571 1.30030 1.31383 1.34149 1.35438 1.37237 1.37827 1.39955 1.40206 1.43531 1.45620 1.47212 1.51700 1.52008 1.56326 1.58548 1.59007 1.62881 1.64789 1.67628 1.70161 1.73146 1.75726 1.78838 1.80950 1.84198 2.00822 2.01528 2.01756 2.03347 2.11115 2.16384 2.20271 2.26827 2.29232 2.30632 2.31754 2.38030 2.44273 2.45853 2.46450 2.49864 2.59698 2.61555 2.65542 2.66621 2.70205 2.73260 2.75144 2.83185 3.06445 3.07900 3.08991 3.10496 3.11703 3.12168 3.14440 3.14839 3.17042 3.17651 3.18146 3.21572 3.28587 3.29724 3.30514 3.31250 3.35707 3.38573 3.65950 3.68113 3.68975 3.71270 3.72284 3.79074 3.87617 3.88533 3.89766 3.90666 3.92401 3.92950 4.95920 4.96846 4.97884 4.99857 5.01702 5.05366 5.35871 5.36999 5.38812 5.40933 5.42489 5.46320 5.62487 5.63642 5.64503 5.65721 5.67402 5.69166 49.85256 49.87607 49.89016 49.90867 49.91939 49.93993 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 -0.746471 0.426571 0.296882 0.404604 0.270805 0.411862 -0.626141 0.339063 -0.605798 0.304798 0.317123 0.335319 -0.658594 0.392986 -0.734923 0.296871 -0.709041 0.284086 -0.00000 -4.03699949e-01 1.42340187e+00 -1.11728409e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0261 3.6179 -2.8399 4.7124 -36.9549 -37.4198 -39.1355 8.2998 2.0344 1.1964 0.8819 0.4169 -1.2988 8.2998 2.0344 1.1964 -13.8306 30.8879 -23.8105 -6.9865 -6.2055 -16.7112 6.4937 21.8913 -0.2446 0.9756 -535.5677 -476.8611 -296.6380 63.4006 -4.3050 42.2559 0.8472 -3.6060 17.8354 -163.0684 -100.2994 -111.5031 -7.7876 33.7649 6.5300 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8425761 3.339E-9 1.815E-5 -0.4697198,2.5375449,-2.0678251,5.6114395,0.6967575,-2.1080986 C01 [X(H12O6)] -0.0671696 -0.8013972 -1.6705152 -0.000048061 0.000013325 -0.000026301 0.000014055 0.000017299 0.000016130 0.000030858 -0.000020727 -0.000010039 0.000000752 -0.000019622 -0.000022994 -0.000006728 0.000007118 -0.000011785 0.000017376 0.000024504 0.000006767 0.000013710 -0.000007895 -0.000018966 0.000019479 0.000010495 0.000015704 0.000021814 0.000015980 0.000022617 0.000001371 0.000002746 0.000003511 -0.000000104 -0.000007622 -0.000017007 -0.000018267 -0.000009883 -0.000009953 0.000007200 -0.000006651 0.000007015 0.000007067 -0.000027838 0.000019351 -0.000044842 0.000032125 0.000029167 0.000005562 0.000007454 -0.000003187 -0.000019611 -0.000024290 0.000014609 -0.000001631 -0.000006518 -0.000014636 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:-.2218,-1.948,.1762;-1.1047,-1.5145,.0533;-.3837,-2.8464,.4784;1.5173,.7007,-1.1832;1.0583,-1.1609,-2.6668;-2.04,.4475,.1363;-1.0978,1.77,.6361;-.3863,1.9557,.0018;.8651,.1958,1.8971;1.4116,.6173,1.2161;-.6015,1.3583,1.3705;.6,-.6475,1.4969;1.4002,-.9419,-1.7956;.8502,-1.4358,-1.1507;1.4875,1.5171,-.6357;2.2039,2.0825,-.9377;-2.4042,-.4527,-.0698;-3.0971,-.3456,-.7257; Gaussian 16 GINC-CIBELES2-245 LAMSABHI Optimization 6Agua-solo CONF28 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:-.2218,-1.948,.1762;-1.1047,-1.5145,.0533;-.3837,-2.8464,.4784;1.5173,.7007,-1.1832;1.0583,-1.1609,-2.6668;-2.04,.4475,.1363;-1.0978,1.77,.6361;-.3863,1.9557,.0018;.8651,.1958,1.8971;1.4116,.6173,1.2161;-.6015,1.3583,1.3705;.6,-.6475,1.4969;1.4002,-.9419,-1.7956;.8502,-1.4358,-1.1507;1.4875,1.5171,-.6357;2.2039,2.0825,-.9377;-2.4042,-.4527,-.0698;-3.0971,-.3456,-.7257; Optimization 6Agua-solo CONF28 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/CONF28/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 4 4 5 6 6 7 7 9 9 9 13 15 17 2 3 14 17 13 15 13 7 17 8 11 10 11 12 14 16 18 0.9913 0.9616 1.7811 1.6826 1.757 0.9835 0.9611 1.6989 0.9928 0.9711 0.9773 0.9696 1.9442 0.9703 0.9809 0.9613 0.9601 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 8 10 10 11 7 4 4 5 4 2 2 6 1 1 1 7 7 7 9 9 9 11 13 13 13 15 17 17 17 3 14 14 8 11 11 11 12 12 9 5 14 14 16 6 18 18 107.3084 108.5428 127.1709 111.2875 100.0661 101.4965 88.5668 104.0136 101.6462 146.9817 123.5492 106.1939 106.3669 106.9 105.8811 132.6689 107.7828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A18 A19 A20 A21 A22 A23 A24 A25 1 13 7 1 1 13 7 1 2 4 6 14 2 4 6 14 17 15 17 13 17 15 17 13 4 6 5 8 4 6 5 8 -1 -1 -1 -1 -2 -2 -2 -2 169.0314 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.2149 172.9483 166.5873 187.8786 169.2458 167.8062 177.8314 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 3 3 3 3 14 14 8 8 11 11 10 5 14 6 8 10 12 1 1 1 1 1 1 1 1 7 7 7 7 9 13 13 7 7 9 9 13 13 13 13 17 17 17 17 17 17 17 17 11 15 15 11 11 11 11 4 5 4 5 6 18 6 18 2 18 2 18 12 16 16 9 9 7 7 68.9119 -61.4656 -158.6503 70.9723 148.9481 -80.7172 -66.5459 63.7888 61.6922 -83.8335 -42.7175 171.7568 104.0142 -78.8073 160.5907 77.7321 -36.6222 42.1716 -61.8427 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00035 0.00117 0.00201 0.00241 0.00332 0.00384 0.00448 0.00670 0.01030 0.01329 0.01444 0.01559 0.01666 0.01696 0.01949 0.01978 0.02186 0.02347 0.02606 0.02699 0.02823 0.03144 0.03580 0.04041 0.05547 0.06242 0.06743 0.07820 0.08089 0.09086 0.11565 0.13725 0.16684 0.37693 0.42281 0.44808 0.46519 0.47010 0.49730 0.49846 0.50391 0.54112 0.54290 0.54329 0.54613 0.56154 0.99681 1.81383 Angle between quadratic step and forces= 84.79 degrees. 1 2 3 0.00278399 0.00004595 0.00000000 0.00001734 0.00000744 0.00000744 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 1.87322 1.81721 3.36570 3.17968 3.32021 1.85853 1.81625 3.21052 1.87606 1.83513 1.84690 1.83235 3.67396 1.83360 1.85372 1.81664 1.81437 1.87289 1.89443 2.21955 1.94233 1.74648 1.77145 1.54578 1.81538 1.77406 2.56531 2.15634 1.85343 1.85645 1.86576 1.84797 2.31551 1.88116 2.95016 2.97081 3.01852 2.90750 3.27910 2.95390 2.92877 3.10374 1.20274 -1.07278 -2.76897 1.23870 2.59963 -1.40878 -1.16145 1.11332 1.07673 -1.46317 -0.74556 2.99772 1.81539 -1.37545 2.80284 1.35668 -0.63918 0.73603 -1.07936 -0.00004 0.00001 -0.00003 -0.00002 0.00001 0.00005 0.00001 0.00002 0.00005 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00010 -0.00012 0.00001 0.00003 0.00002 -0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00000 -0.00009 0.00004 0.00000 -0.00007 0.00001 0.00006 -0.00019 -0.00006 -0.00005 -0.00014 0.00000 0.00002 -0.00002 0.00002 -0.00009 -0.00002 -0.00005 0.00002 0.00003 -0.00002 0.00005 -0.00001 -0.00003 0.00000 -0.00003 -0.00000 0.00000 -0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00001 -0.00141 -0.00057 0.00017 0.00009 0.00002 -0.00026 0.00015 0.00012 -0.00012 -0.00009 0.00212 0.00005 0.00011 0.00002 0.00008 0.00038 0.00231 -0.00171 0.00107 0.00034 -0.00012 -0.00016 0.00001 -0.00166 -0.00105 -0.00033 0.00004 0.00008 0.00005 -0.00204 -0.00586 -0.00051 0.00106 0.00003 0.00036 -0.00020 -0.00079 -0.00024 0.00035 0.00026 -0.00363 -0.00333 -0.00178 -0.00148 0.00185 -0.00924 0.00181 -0.00928 -0.00198 0.00948 -0.00226 0.00920 -0.00006 0.00319 0.00310 0.00167 0.00047 0.00017 0.00023 0.00017 0.00001 -0.00141 -0.00057 0.00017 0.00009 0.00002 -0.00026 0.00015 0.00012 -0.00012 -0.00009 0.00212 0.00005 0.00011 0.00002 0.00008 0.00038 0.00231 -0.00171 0.00107 0.00034 -0.00012 -0.00016 0.00001 -0.00166 -0.00105 -0.00033 0.00004 0.00008 0.00005 -0.00207 -0.00588 -0.00055 0.00105 0.00003 0.00036 -0.00020 -0.00079 -0.00024 0.00035 0.00026 -0.00363 -0.00333 -0.00178 -0.00148 0.00184 -0.00922 0.00180 -0.00926 -0.00198 0.00949 -0.00226 0.00921 -0.00006 0.00319 0.00310 0.00167 0.00047 0.00017 0.00023 1.87339 1.81723 3.36429 3.17912 3.32038 1.85862 1.81627 3.21027 1.87622 1.83525 1.84678 1.83226 3.67608 1.83365 1.85384 1.81666 1.81445 1.87327 1.89674 2.21784 1.94340 1.74682 1.77133 1.54562 1.81539 1.77240 2.56426 2.15601 1.85347 1.85653 1.86580 1.84590 2.30963 1.88061 2.95121 2.97084 3.01888 2.90730 3.27831 2.95366 2.92912 3.10401 1.19910 -1.07611 -2.77075 1.23722 2.60147 -1.41800 -1.15964 1.10406 1.07475 -1.45368 -0.74783 3.00693 1.81533 -1.37226 2.80594 1.35835 -0.63870 0.73620 -1.07913 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000048 0.007900 0.002805 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.692230e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 298.2595604549 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) -0.0146534155 0.000000 0.991265 0.000000 0.961627 1.573065 0.000000 3.447869 3.648456 4.353927 0.000000 3.215669 3.493217 3.848721 2.424296 0.000000 3.007596 2.175086 3.702682 3.802584 4.477017 0.000000 3.847342 3.335795 4.673918 3.360391 4.914055 1.698936 0.000000 3.911019 3.544168 4.825673 2.569659 4.349890 2.242185 0.971112 0.000000 2.956101 3.194540 3.581450 3.188853 4.765195 3.406371 2.814514 2.873268 0.000000 3.214044 3.496986 3.970449 2.403074 4.285273 3.620551 2.821782 2.549195 0.969636 0.000000 3.535823 3.200216 4.303785 3.382823 5.039966 2.102855 0.977336 1.508831 1.944177 2.150749 0.000000 2.027571 2.396278 2.615371 3.137255 4.220233 3.165434 3.077008 3.159902 0.970301 1.528833 2.341566 0.000000 2.744242 3.165584 3.461290 1.756977 0.961121 4.183010 4.416751 3.849491 3.900894 3.391421 4.395717 3.401179 0.000000 1.781050 2.297312 2.483240 2.238427 1.554784 3.681893 4.155035 3.789377 3.457071 3.183083 4.033728 2.773822 0.980948 0.000000 3.948087 4.047822 4.876739 0.983491 3.388422 3.766002 2.892219 2.027237 2.923756 2.060205 2.900656 3.165632 2.720302 3.064459 0.000000 4.834187 4.986734 5.744137 1.562398 3.849919 4.672993 3.670901 2.758196 3.659018 2.722749 3.704386 3.994116 3.244890 3.775737 0.961324 0.000000 2.656940 1.682616 3.180033 4.236607 4.385796 0.992770 2.673100 3.142894 3.870139 4.166465 2.933289 3.393856 4.206128 3.567392 4.398393 5.330610 0.000000 3.413030 2.437807 3.881591 4.753665 4.658367 1.577863 3.213617 3.629571 4.782446 5.002685 3.677708 4.324408 4.661154 4.117143 4.949368 5.834479 0.960124 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:.553,1.7055,.8277;1.266,1.3752,.2234;.9374,2.3997,1.371;-1.9119,-.1651,-.693;-1.7351,2.1509,-1.3874;1.8792,-.4302,-.8231;.9901,-1.8545,-.564;.0836,-1.7707,-.9019;-.1634,-.9748,1.8479;-.9673,-1.0837,1.3167;.845,-1.7922,.4005;.0642,-.0378,1.7404;-1.7802,1.585,-.6118;-.9754,1.7746,-.0841;-1.8111,-1.1347,-.5621;-2.6612,-1.5342,-.7669;2.2744,.4796,-.7826;2.6728,.6646,-1.6364; 1.6167361 1.4750793 1.1382963 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 5.05D-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 -458.842576086979 -458.842576087 1 4.573788244978e+02 -1.681952832987e+03 4.674865253632e+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 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=226929604. 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= 2.58D+01 1.13D+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= 1.28D+00 2.19D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.29D-02 1.26D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.74D-05 9.52D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 5.60D-08 2.63D-05. 27 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 3.78D-11 5.83D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.28D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 300 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 53.304 1.500 54.046 -0.258 0.695 49.958 60.963 2.578 61.990 0.507 0.618 60.194 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1309.700S Fri Sep 30 02:19:14 2022 -19.14683 -19.13943 -19.13620 -19.12926 -19.11337 -19.10710 -1.04115 -1.03031 -1.02204 -1.01553 -1.00349 -0.99238 -0.56795 -0.55869 -0.54738 -0.54157 -0.51775 -0.51495 -0.44544 -0.43323 -0.40462 -0.39712 -0.38936 -0.36596 -0.34397 -0.33752 -0.33109 -0.32851 -0.31434 -0.29840 -0.00619 0.02658 0.03806 0.04602 0.07672 0.09390 0.10997 0.11413 0.12336 0.13389 0.13783 0.15057 0.15577 0.17603 0.17990 0.18191 0.18742 0.19672 0.21527 0.22912 0.23344 0.23781 0.24347 0.24806 0.25111 0.25761 0.26123 0.26953 0.27915 0.28805 0.30141 0.33276 0.37993 0.41614 0.43811 0.44726 0.48647 0.49365 0.50656 0.51826 0.54862 0.55121 0.56148 0.58097 0.59368 0.60832 0.61777 0.63332 0.90597 0.91787 0.92822 0.96590 0.97206 0.98302 0.98989 1.00279 1.00939 1.03127 1.03321 1.04536 1.05340 1.05890 1.07034 1.07687 1.08785 1.11387 1.18628 1.23622 1.24979 1.26036 1.28571 1.30030 1.31383 1.34149 1.35438 1.37237 1.37827 1.39955 1.40206 1.43531 1.45620 1.47212 1.51700 1.52008 1.56326 1.58548 1.59007 1.62881 1.64789 1.67628 1.70161 1.73146 1.75726 1.78838 1.80950 1.84198 2.00822 2.01528 2.01756 2.03347 2.11115 2.16384 2.20271 2.26827 2.29232 2.30632 2.31754 2.38030 2.44273 2.45853 2.46450 2.49864 2.59698 2.61555 2.65542 2.66621 2.70205 2.73260 2.75144 2.83185 3.06445 3.07900 3.08991 3.10496 3.11703 3.12168 3.14440 3.14839 3.17042 3.17651 3.18146 3.21572 3.28587 3.29724 3.30514 3.31250 3.35707 3.38573 3.65950 3.68113 3.68975 3.71270 3.72284 3.79074 3.87617 3.88533 3.89766 3.90666 3.92401 3.92950 4.95920 4.96846 4.97884 4.99857 5.01702 5.05366 5.35871 5.36999 5.38812 5.40933 5.42489 5.46320 5.62487 5.63642 5.64503 5.65721 5.67402 5.69166 49.85256 49.87607 49.89016 49.90867 49.91940 49.93993 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 -0.746471 0.426571 0.296881 0.404604 0.270805 0.411862 -0.626141 0.339063 -0.605798 0.304798 0.317123 0.335319 -0.658594 0.392986 -0.734922 0.296870 -0.709041 0.284086 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.023018 0.030044 0.034319 0.005197 -0.033448 -0.013093 0.00000 -4.03699746e-01 1.42340145e+00 -1.11728390e+00 5.33040163e+01 1.50023028e+00 5.40456096e+01 -2.57866891e-01 6.95331626e-01 4.99577694e+01 -5.9011 -2.2619 -0.0011 -0.0011 0.0005 4.3834 43.8088 59.0331 73.1834 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 43.8055 59.0321 73.1833 85.5565 112.8109 145.1515 157.6364 177.8773 210.3970 232.0193 236.0151 253.9035 275.3639 284.9100 298.2607 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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:-.2218,-1.948,.1762;-1.1047,-1.5145,.0533;-.3837,-2.8464,.4784;1.5173,.7007,-1.1832;1.0583,-1.1609,-2.6668;-2.04,.4475,.1363;-1.0978,1.77,.6361;-.3863,1.9557,.0018;.8651,.1958,1.8971;1.4116,.6173,1.2161;-.6015,1.3583,1.3705;.6,-.6475,1.4969;1.4002,-.9419,-1.7956;.8502,-1.4358,-1.1507;1.4875,1.5171,-.6357;2.2039,2.0825,-.9377;-2.4042,-.4527,-.0698;-3.0971,-.3456,-.7257; 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 CONF28 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 30 298.2595604549 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) -0.0146534155 0.000000 0.991265 0.000000 0.961627 1.573065 0.000000 3.447869 3.648456 4.353927 0.000000 3.215669 3.493217 3.848721 2.424296 0.000000 3.007596 2.175086 3.702682 3.802584 4.477017 0.000000 3.847342 3.335795 4.673918 3.360391 4.914055 1.698936 0.000000 3.911019 3.544168 4.825673 2.569659 4.349890 2.242185 0.971112 0.000000 2.956101 3.194540 3.581450 3.188853 4.765195 3.406371 2.814514 2.873268 0.000000 3.214044 3.496986 3.970449 2.403074 4.285273 3.620551 2.821782 2.549195 0.969636 0.000000 3.535823 3.200216 4.303785 3.382823 5.039966 2.102855 0.977336 1.508831 1.944177 2.150749 0.000000 2.027571 2.396278 2.615371 3.137255 4.220233 3.165434 3.077008 3.159902 0.970301 1.528833 2.341566 0.000000 2.744242 3.165584 3.461290 1.756977 0.961121 4.183010 4.416751 3.849491 3.900894 3.391421 4.395717 3.401179 0.000000 1.781050 2.297312 2.483240 2.238427 1.554784 3.681893 4.155035 3.789377 3.457071 3.183083 4.033728 2.773822 0.980948 0.000000 3.948087 4.047822 4.876739 0.983491 3.388422 3.766002 2.892219 2.027237 2.923756 2.060205 2.900656 3.165632 2.720302 3.064459 0.000000 4.834187 4.986734 5.744137 1.562398 3.849919 4.672993 3.670901 2.758196 3.659018 2.722749 3.704386 3.994116 3.244890 3.775737 0.961324 0.000000 2.656940 1.682616 3.180033 4.236607 4.385796 0.992770 2.673100 3.142894 3.870139 4.166465 2.933289 3.393856 4.206128 3.567392 4.398393 5.330610 0.000000 3.413030 2.437807 3.881591 4.753665 4.658367 1.577863 3.213617 3.629571 4.782446 5.002685 3.677708 4.324408 4.661154 4.117143 4.949368 5.834479 0.960124 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:.553,1.7055,.8277;1.266,1.3752,.2234;.9374,2.3997,1.371;-1.9119,-.1651,-.693;-1.7351,2.1509,-1.3874;1.8792,-.4302,-.8231;.9901,-1.8545,-.564;.0836,-1.7707,-.9019;-.1634,-.9748,1.8479;-.9673,-1.0837,1.3167;.845,-1.7922,.4005;.0642,-.0378,1.7404;-1.7802,1.585,-.6118;-.9754,1.7746,-.0841;-1.8111,-1.1347,-.5621;-2.6612,-1.5342,-.7669;2.2744,.4796,-.7826;2.6728,.6646,-1.6364; 1.6167361 1.4750793 1.1382963 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 5.05D-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 -458.842576086983 -458.842576087 1 4.573788358540e+02 -1.681952836065e+03 4.674865170846e+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. PT47.300S Fri Sep 30 02:19:22 2022 -19.14683 -19.13943 -19.13620 -19.12926 -19.11337 -19.10710 -1.04115 -1.03031 -1.02204 -1.01553 -1.00349 -0.99238 -0.56795 -0.55869 -0.54738 -0.54157 -0.51775 -0.51495 -0.44544 -0.43323 -0.40462 -0.39712 -0.38936 -0.36596 -0.34397 -0.33752 -0.33109 -0.32851 -0.31434 -0.29840 -0.00619 0.02658 0.03806 0.04602 0.07672 0.09390 0.10997 0.11413 0.12336 0.13389 0.13783 0.15057 0.15577 0.17603 0.17990 0.18191 0.18742 0.19672 0.21527 0.22912 0.23344 0.23781 0.24347 0.24806 0.25111 0.25761 0.26123 0.26953 0.27915 0.28805 0.30141 0.33276 0.37993 0.41614 0.43811 0.44726 0.48647 0.49365 0.50656 0.51826 0.54862 0.55121 0.56148 0.58097 0.59368 0.60832 0.61777 0.63332 0.90597 0.91787 0.92822 0.96590 0.97206 0.98302 0.98989 1.00279 1.00939 1.03127 1.03321 1.04536 1.05340 1.05890 1.07034 1.07687 1.08785 1.11387 1.18628 1.23622 1.24979 1.26036 1.28571 1.30030 1.31383 1.34149 1.35438 1.37237 1.37827 1.39955 1.40206 1.43531 1.45620 1.47212 1.51700 1.52008 1.56326 1.58548 1.59007 1.62881 1.64789 1.67628 1.70161 1.73146 1.75726 1.78838 1.80950 1.84198 2.00822 2.01528 2.01756 2.03347 2.11115 2.16384 2.20271 2.26827 2.29232 2.30632 2.31754 2.38030 2.44273 2.45853 2.46450 2.49864 2.59698 2.61555 2.65542 2.66621 2.70205 2.73260 2.75144 2.83185 3.06445 3.07900 3.08991 3.10496 3.11703 3.12168 3.14440 3.14839 3.17042 3.17651 3.18146 3.21572 3.28587 3.29724 3.30514 3.31250 3.35707 3.38573 3.65950 3.68113 3.68975 3.71270 3.72284 3.79074 3.87617 3.88533 3.89766 3.90666 3.92401 3.92950 4.95920 4.96846 4.97884 4.99856 5.01702 5.05366 5.35871 5.36999 5.38812 5.40933 5.42489 5.46320 5.62487 5.63642 5.64503 5.65721 5.67402 5.69166 49.85256 49.87607 49.89016 49.90867 49.91939 49.93993 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 -0.746471 0.426571 0.296882 0.404604 0.270805 0.411862 -0.626141 0.339063 -0.605798 0.304798 0.317123 0.335319 -0.658594 0.392986 -0.734923 0.296871 -0.709041 0.284086 -0.00000 -1.0261 3.6179 -2.8399 4.7124 -36.9549 -37.4198 -39.1355 8.2998 2.0344 1.1964 0.8819 0.4169 -1.2988 8.2998 2.0344 1.1964 -13.8306 30.8879 -23.8105 -6.9865 -6.2055 -16.7112 6.4937 21.8913 -0.2446 0.9756 -535.5677 -476.8611 -296.6379 63.4006 -4.3050 42.2559 0.8472 -3.6060 17.8354 -163.0683 -100.2994 -111.5031 -7.7876 33.7649 6.5300 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-245 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF28 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8425761 RMSD=2.798e-09 Dipole=-0.0671695,-0.8013972,-1.6705155 Quadrupole=-0.4697195,2.537545,-2.0678255,5.6114403,0.6967569,-2.108099 PG=C01 [X(H12O6)] 0 -0.2217627406 -1.9479629296 0.1761661603 0 -1.1047221929 -1.5145072675 0.0532636441 0 -0.3836850139 -2.8463745341 0.4784309548 0 1.5173423249 0.7006917825 -1.1832236273 0 1.0583385374 -1.1609078599 -2.6667919751 0 -2.0399614789 0.4474899384 0.1362917058 0 -1.0978143461 1.7699750565 0.6360659186 0 -0.3862982525 1.9557003416 0.0017877909 0 0.8651236118 0.1957652555 1.8971084811 0 1.4116487052 0.6173114451 1.2160769507 0 -0.6015089483 1.358304744 1.3705005415 0 0.6000386525 -0.6474932177 1.4969478872 0 1.4002086957 -0.941930965 -1.7956280375 0 0.8502428096 -1.4357722822 -1.1507114269 0 1.4874596569 1.5171267312 -0.6356870306 0 2.2038509958 2.0825471833 -0.9377241738 0 -2.4042284655 -0.452746859 -0.0698036461 0 -3.0971289347 -0.3455819706 -0.7257318536 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:-.2218,-1.948,.1762;-1.1047,-1.5145,.0533;-.3837,-2.8464,.4784;1.5173,.7007,-1.1832;1.0583,-1.1609,-2.6668;-2.04,.4475,.1363;-1.0978,1.77,.6361;-.3863,1.9557,.0018;.8651,.1958,1.8971;1.4116,.6173,1.2161;-.6015,1.3583,1.3705;.6,-.6475,1.4969;1.4002,-.9419,-1.7956;.8502,-1.4358,-1.1507;1.4875,1.5171,-.6357;2.2039,2.0825,-.9377;-2.4042,-.4527,-.0698;-3.0971,-.3456,-.7257; 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 CONF28 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 30 298.2595604549 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) -0.0146534155 0.000000 0.991265 0.000000 0.961627 1.573065 0.000000 3.447869 3.648456 4.353927 0.000000 3.215669 3.493217 3.848721 2.424296 0.000000 3.007596 2.175086 3.702682 3.802584 4.477017 0.000000 3.847342 3.335795 4.673918 3.360391 4.914055 1.698936 0.000000 3.911019 3.544168 4.825673 2.569659 4.349890 2.242185 0.971112 0.000000 2.956101 3.194540 3.581450 3.188853 4.765195 3.406371 2.814514 2.873268 0.000000 3.214044 3.496986 3.970449 2.403074 4.285273 3.620551 2.821782 2.549195 0.969636 0.000000 3.535823 3.200216 4.303785 3.382823 5.039966 2.102855 0.977336 1.508831 1.944177 2.150749 0.000000 2.027571 2.396278 2.615371 3.137255 4.220233 3.165434 3.077008 3.159902 0.970301 1.528833 2.341566 0.000000 2.744242 3.165584 3.461290 1.756977 0.961121 4.183010 4.416751 3.849491 3.900894 3.391421 4.395717 3.401179 0.000000 1.781050 2.297312 2.483240 2.238427 1.554784 3.681893 4.155035 3.789377 3.457071 3.183083 4.033728 2.773822 0.980948 0.000000 3.948087 4.047822 4.876739 0.983491 3.388422 3.766002 2.892219 2.027237 2.923756 2.060205 2.900656 3.165632 2.720302 3.064459 0.000000 4.834187 4.986734 5.744137 1.562398 3.849919 4.672993 3.670901 2.758196 3.659018 2.722749 3.704386 3.994116 3.244890 3.775737 0.961324 0.000000 2.656940 1.682616 3.180033 4.236607 4.385796 0.992770 2.673100 3.142894 3.870139 4.166465 2.933289 3.393856 4.206128 3.567392 4.398393 5.330610 0.000000 3.413030 2.437807 3.881591 4.753665 4.658367 1.577863 3.213617 3.629571 4.782446 5.002685 3.677708 4.324408 4.661154 4.117143 4.949368 5.834479 0.960124 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:.553,1.7055,.8277;1.266,1.3752,.2234;.9374,2.3997,1.371;-1.9119,-.1651,-.693;-1.7351,2.1509,-1.3874;1.8792,-.4302,-.8231;.9901,-1.8545,-.564;.0836,-1.7707,-.9019;-.1634,-.9748,1.8479;-.9673,-1.0837,1.3167;.845,-1.7922,.4005;.0642,-.0378,1.7404;-1.7802,1.585,-.6118;-.9754,1.7746,-.0841;-1.8111,-1.1347,-.5621;-2.6612,-1.5342,-.7669;2.2744,.4796,-.7826;2.6728,.6646,-1.6364; 1.6167361 1.4750793 1.1382963 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 5.05D-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 -458.842576086983 -458.842576087 1 4.573788358540e+02 -1.681952836065e+03 4.674865170846e+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 7.1538 173.31 0.0288 0.000 30 31 0.69822 -458.579679716 2 Singlet-A 7.5715 163.75 0.0352 0.000 29 31 0.68681 3 Singlet-A 7.8167 158.61 0.0483 0.000 26 31 -0.16181 26 33 -0.10525 27 31 0.54873 27 32 -0.14613 28 31 0.33160 4 Singlet-A 7.8369 158.20 0.0143 0.000 27 31 -0.33647 28 31 0.56556 28 32 0.11495 28 33 -0.11216 5 Singlet-A 7.9870 155.23 0.0620 0.000 26 31 0.63547 26 32 -0.11815 27 31 0.12927 27 32 -0.13777 27 33 -0.10565 30 32 -0.11850 6 Singlet-A 8.0732 153.57 0.0109 0.000 25 31 -0.25509 30 32 0.62720 7 Singlet-A 8.1435 152.25 0.0640 0.000 25 31 0.60907 25 32 0.13501 30 32 0.27485 8 Singlet-A 8.4450 146.81 0.0212 0.000 29 32 -0.22648 29 33 0.15801 30 33 0.61341 9 Singlet-A 8.5169 145.57 0.0073 0.000 29 32 0.59776 30 33 0.27091 30 34 0.16405 10 Singlet-A 8.6307 143.66 0.0173 0.000 29 32 -0.22364 29 33 -0.18659 30 34 0.59345 30 35 -0.11819 11 Singlet-A 8.6724 142.96 0.0067 0.000 28 31 0.13900 28 32 -0.26167 28 33 0.31050 28 34 -0.19401 29 32 0.10812 29 33 0.34401 29 34 -0.13268 30 33 -0.13801 30 34 0.25916 12 Singlet-A 8.7178 142.22 0.0057 0.000 26 31 0.13443 26 32 0.16496 27 31 0.21549 27 32 0.57162 27 33 0.13392 27 34 0.11401 13 Singlet-A 8.8495 140.10 0.0032 0.000 24 31 -0.29631 28 31 -0.13073 28 32 0.40176 28 33 -0.18131 29 33 0.39221 29 34 -0.10923 14 Singlet-A 8.8991 139.32 0.0583 0.000 24 31 0.53517 26 33 0.11053 27 33 -0.12904 28 33 -0.10879 29 32 -0.10286 29 33 0.30441 30 34 0.11695 15 Singlet-A 8.9563 138.43 0.0081 0.000 24 31 0.16121 25 31 -0.13033 25 32 0.22232 28 32 0.37466 28 33 0.30136 28 34 -0.23810 29 33 -0.19644 29 34 -0.21625 16 Singlet-A 8.9842 138.00 0.0123 0.000 26 31 0.14218 26 32 0.49288 26 33 -0.14588 26 34 -0.15988 27 32 -0.23498 27 33 0.20886 27 34 0.18442 17 Singlet-A 9.0846 136.48 0.0016 0.000 24 31 -0.18744 25 32 0.12635 26 32 0.35392 26 33 0.32608 26 34 0.23220 27 33 -0.28434 27 34 -0.15264 18 Singlet-A 9.1171 135.99 0.0094 0.000 25 32 0.18179 28 33 0.16394 28 34 -0.10359 29 34 0.61123 19 Singlet-A 9.1352 135.72 0.0133 0.000 25 31 -0.11958 25 32 0.50854 25 34 -0.19592 26 32 -0.20084 28 32 -0.23976 28 33 -0.18337 29 34 -0.10694 20 Singlet-A 9.2498 134.04 0.0533 0.000 30 34 0.14277 30 35 0.65959 PT1289.400S Fri Sep 30 02:22:15 2022 -19.14683 -19.13943 -19.13620 -19.12926 -19.11337 -19.10710 -1.04115 -1.03031 -1.02204 -1.01553 -1.00349 -0.99238 -0.56795 -0.55869 -0.54738 -0.54157 -0.51775 -0.51495 -0.44544 -0.43323 -0.40462 -0.39712 -0.38936 -0.36596 -0.34397 -0.33752 -0.33109 -0.32851 -0.31434 -0.29840 -0.00619 0.02658 0.03806 0.04602 0.07672 0.09390 0.10997 0.11413 0.12336 0.13389 0.13783 0.15057 0.15577 0.17603 0.17990 0.18191 0.18742 0.19672 0.21527 0.22912 0.23344 0.23781 0.24347 0.24806 0.25111 0.25761 0.26123 0.26953 0.27915 0.28805 0.30141 0.33276 0.37993 0.41614 0.43811 0.44726 0.48647 0.49365 0.50656 0.51826 0.54862 0.55121 0.56148 0.58097 0.59368 0.60832 0.61777 0.63332 0.90597 0.91787 0.92822 0.96590 0.97206 0.98302 0.98989 1.00279 1.00939 1.03127 1.03321 1.04536 1.05340 1.05890 1.07034 1.07687 1.08785 1.11387 1.18628 1.23622 1.24979 1.26036 1.28571 1.30030 1.31383 1.34149 1.35438 1.37237 1.37827 1.39955 1.40206 1.43531 1.45620 1.47212 1.51700 1.52008 1.56326 1.58548 1.59007 1.62881 1.64789 1.67628 1.70161 1.73146 1.75726 1.78838 1.80950 1.84198 2.00822 2.01528 2.01756 2.03347 2.11115 2.16384 2.20271 2.26827 2.29232 2.30632 2.31754 2.38030 2.44273 2.45853 2.46450 2.49864 2.59698 2.61555 2.65542 2.66621 2.70205 2.73260 2.75144 2.83185 3.06445 3.07900 3.08991 3.10496 3.11703 3.12168 3.14440 3.14839 3.17042 3.17651 3.18146 3.21572 3.28587 3.29724 3.30514 3.31250 3.35707 3.38573 3.65950 3.68113 3.68975 3.71270 3.72284 3.79074 3.87617 3.88533 3.89766 3.90666 3.92401 3.92950 4.95920 4.96846 4.97884 4.99856 5.01702 5.05366 5.35871 5.36999 5.38812 5.40933 5.42489 5.46320 5.62487 5.63642 5.64503 5.65721 5.67402 5.69166 49.85256 49.87607 49.89016 49.90867 49.91939 49.93993 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 -0.746471 0.426571 0.296882 0.404604 0.270805 0.411862 -0.626141 0.339063 -0.605798 0.304798 0.317123 0.335319 -0.658594 0.392986 -0.734923 0.296871 -0.709041 0.284086 -0.00000 -1.0261 3.6179 -2.8399 4.7124 -36.9549 -37.4198 -39.1355 8.2998 2.0344 1.1964 0.8819 0.4169 -1.2988 8.2998 2.0344 1.1964 -13.8306 30.8879 -23.8105 -6.9865 -6.2055 -16.7112 6.4937 21.8913 -0.2446 0.9756 -535.5677 -476.8611 -296.6379 63.4006 -4.3050 42.2559 0.8472 -3.6060 17.8354 -163.0683 -100.2994 -111.5031 -7.7876 33.7649 6.5300 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-245 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF28 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8425761 RMSD=2.798e-09 PG=C01 [X(H12O6)] 0 -0.2217627406 -1.9479629296 0.1761661603 0 -1.1047221929 -1.5145072675 0.0532636441 0 -0.3836850139 -2.8463745341 0.4784309548 0 1.5173423249 0.7006917825 -1.1832236273 0 1.0583385374 -1.1609078599 -2.6667919751 0 -2.0399614789 0.4474899384 0.1362917058 0 -1.0978143461 1.7699750565 0.6360659186 0 -0.3862982525 1.9557003416 0.0017877909 0 0.8651236118 0.1957652555 1.8971084811 0 1.4116487052 0.6173114451 1.2160769507 0 -0.6015089483 1.358304744 1.3705005415 0 0.6000386525 -0.6474932177 1.4969478872 0 1.4002086957 -0.941930965 -1.7956280375 0 0.8502428096 -1.4357722822 -1.1507114269 0 1.4874596569 1.5171267312 -0.6356870306 0 2.2038509958 2.0825471833 -0.9377241738 0 -2.4042284655 -0.452746859 -0.0698036461 0 -3.0971289347 -0.3455819706 -0.7257318536 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:-.2218,-1.948,.1762;-1.1047,-1.5145,.0533;-.3837,-2.8464,.4784;1.5173,.7007,-1.1832;1.0583,-1.1609,-2.6668;-2.04,.4475,.1363;-1.0978,1.77,.6361;-.3863,1.9557,.0018;.8651,.1958,1.8971;1.4116,.6173,1.2161;-.6015,1.3583,1.3705;.6,-.6475,1.4969;1.4002,-.9419,-1.7956;.8502,-1.4358,-1.1507;1.4875,1.5171,-.6357;2.2039,2.0825,-.9377;-2.4042,-.4527,-.0698;-3.0971,-.3456,-.7257; 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 CONF28 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 30 298.2595604549 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) -0.0146534155 0.000000 0.991265 0.000000 0.961627 1.573065 0.000000 3.447869 3.648456 4.353927 0.000000 3.215669 3.493217 3.848721 2.424296 0.000000 3.007596 2.175086 3.702682 3.802584 4.477017 0.000000 3.847342 3.335795 4.673918 3.360391 4.914055 1.698936 0.000000 3.911019 3.544168 4.825673 2.569659 4.349890 2.242185 0.971112 0.000000 2.956101 3.194540 3.581450 3.188853 4.765195 3.406371 2.814514 2.873268 0.000000 3.214044 3.496986 3.970449 2.403074 4.285273 3.620551 2.821782 2.549195 0.969636 0.000000 3.535823 3.200216 4.303785 3.382823 5.039966 2.102855 0.977336 1.508831 1.944177 2.150749 0.000000 2.027571 2.396278 2.615371 3.137255 4.220233 3.165434 3.077008 3.159902 0.970301 1.528833 2.341566 0.000000 2.744242 3.165584 3.461290 1.756977 0.961121 4.183010 4.416751 3.849491 3.900894 3.391421 4.395717 3.401179 0.000000 1.781050 2.297312 2.483240 2.238427 1.554784 3.681893 4.155035 3.789377 3.457071 3.183083 4.033728 2.773822 0.980948 0.000000 3.948087 4.047822 4.876739 0.983491 3.388422 3.766002 2.892219 2.027237 2.923756 2.060205 2.900656 3.165632 2.720302 3.064459 0.000000 4.834187 4.986734 5.744137 1.562398 3.849919 4.672993 3.670901 2.758196 3.659018 2.722749 3.704386 3.994116 3.244890 3.775737 0.961324 0.000000 2.656940 1.682616 3.180033 4.236607 4.385796 0.992770 2.673100 3.142894 3.870139 4.166465 2.933289 3.393856 4.206128 3.567392 4.398393 5.330610 0.000000 3.413030 2.437807 3.881591 4.753665 4.658367 1.577863 3.213617 3.629571 4.782446 5.002685 3.677708 4.324408 4.661154 4.117143 4.949368 5.834479 0.960124 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:.553,1.7055,.8277;1.266,1.3752,.2234;.9374,2.3997,1.371;-1.9119,-.1651,-.693;-1.7351,2.1509,-1.3874;1.8792,-.4302,-.8231;.9901,-1.8545,-.564;.0836,-1.7707,-.9019;-.1634,-.9748,1.8479;-.9673,-1.0837,1.3167;.845,-1.7922,.4005;.0642,-.0378,1.7404;-1.7802,1.585,-.6118;-.9754,1.7746,-.0841;-1.8111,-1.1347,-.5621;-2.6612,-1.5342,-.7669;2.2744,.4796,-.7826;2.6728,.6646,-1.6364; 1.6167361 1.4750793 1.1382963 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= 3.38D-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 -458.847453828859 -458.861472846658 -0.014019017799 -458.861568831653 -0.000095984995 -458.861629899667 -0.000061068014 -458.861643728496 -0.000013828829 -458.861643912619 -0.000000184123 -458.861643962972 -0.000000050353 -458.861643966600 -0.000000003628 -458.861643966630 -0.000000000030 -458.861643967 9 4.573249029337e+02 -1.682020039126e+03 4.675885851868e+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. PT459.400S Fri Sep 30 02:23:15 2022 -19.14479 -19.13792 -19.13434 -19.12786 -19.11317 -19.10743 -1.03838 -1.02749 -1.01948 -1.01287 -1.00155 -0.99067 -0.56499 -0.55584 -0.54453 -0.53894 -0.51625 -0.51339 -0.44408 -0.43225 -0.40414 -0.39601 -0.39000 -0.36632 -0.34263 -0.33653 -0.33014 -0.32777 -0.31443 -0.29918 -0.00639 0.02578 0.03777 0.04561 0.07566 0.09321 0.10997 0.11395 0.12354 0.13392 0.13724 0.14996 0.15462 0.17420 0.17771 0.17978 0.18636 0.19468 0.21273 0.22523 0.23094 0.23500 0.23853 0.24474 0.24738 0.25548 0.25762 0.26600 0.27362 0.28670 0.29542 0.32594 0.37328 0.39644 0.42143 0.43058 0.46794 0.47014 0.47177 0.48246 0.51193 0.52099 0.52593 0.53802 0.54071 0.55232 0.56810 0.57411 0.61135 0.62067 0.65799 0.66133 0.66949 0.68177 0.70657 0.71142 0.72173 0.74599 0.75435 0.78295 0.79233 0.80248 0.81074 0.83001 0.85608 0.86347 0.87540 0.88022 0.89477 0.90067 0.90952 0.92563 0.93589 0.94042 0.96482 0.97390 0.97601 0.98846 0.99380 1.00543 1.02092 1.03148 1.04070 1.04832 1.05692 1.07220 1.07583 1.09515 1.11555 1.12324 1.12458 1.14540 1.15607 1.17963 1.18468 1.20410 1.21271 1.22487 1.25443 1.25889 1.27089 1.29302 1.31313 1.31840 1.32831 1.33999 1.36808 1.38593 1.39874 1.40925 1.44946 1.45565 1.48074 1.49981 1.51608 1.53067 1.55600 1.56595 1.58105 1.59403 1.64075 1.66865 1.69011 1.74444 1.76874 1.78988 1.87618 1.89205 1.92024 1.93400 1.94757 1.98547 2.02555 2.11313 2.15246 2.18256 2.21449 2.25876 2.64068 2.67499 2.68446 2.70373 2.72746 2.73353 2.79221 2.82532 2.84272 2.90100 2.91079 2.94144 3.09037 3.10826 3.12659 3.14752 3.17587 3.19053 3.22192 3.23819 3.25657 3.26633 3.28949 3.32231 3.34033 3.35180 3.37819 3.38632 3.39281 3.40821 3.42412 3.43742 3.44825 3.46665 3.47494 3.48471 3.50044 3.50678 3.51278 3.52982 3.55267 3.62223 3.76488 3.80016 3.81847 3.83641 3.88213 3.92226 3.98344 3.99838 4.00794 4.01850 4.09663 4.10439 4.12088 4.14246 4.17387 4.19667 4.23148 4.28897 4.29967 4.31758 4.33236 4.35919 4.37277 4.40053 4.61607 4.63020 4.63643 4.65734 4.68938 4.73994 4.79814 4.82372 4.83876 4.84504 4.86744 4.88853 5.02339 5.05065 5.06652 5.08170 5.09921 5.10954 5.15414 5.15837 5.17667 5.18530 5.19439 5.21355 5.23605 5.24518 5.26322 5.26758 5.28538 5.30966 5.32925 5.33036 5.35233 5.38119 5.39212 5.40282 5.43335 5.45368 5.46070 5.47183 5.47942 5.48645 5.49407 5.54855 5.57978 5.58661 5.59016 5.60272 5.60941 5.63445 5.64219 5.67243 5.72501 5.73583 5.74919 5.77548 5.77967 5.79481 5.81700 5.86588 6.91551 6.93787 6.97003 6.98236 6.98964 7.01245 7.02574 7.04157 7.05324 7.06062 7.07380 7.11143 14.33560 14.34294 14.35021 14.36226 14.36528 14.38964 14.39560 14.40036 14.41009 14.41509 14.42220 14.42555 14.44350 14.45666 14.46034 14.47042 14.48441 14.49933 14.65265 14.66058 14.66925 14.67037 14.68575 14.71899 15.03677 15.05581 15.05940 15.06388 15.10599 15.11742 49.99131 50.00101 50.00269 50.02261 50.04334 50.05267 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 -0.696391 0.454094 0.249954 0.433038 0.230303 0.457155 -0.625628 0.310580 -0.584751 0.286222 0.301806 0.314060 -0.660682 0.417683 -0.668606 0.248731 -0.698419 0.230850 -0.00000 -0.9437 3.3907 -2.6346 4.3964 -36.6132 -37.0867 -38.7681 7.8807 2.0492 1.1129 0.8761 0.4026 -1.2787 7.8807 2.0492 1.1129 -13.3444 28.9643 -22.2030 -6.5918 -5.8110 -16.3013 6.5981 20.7062 0.0129 1.0094 -531.6323 -475.8679 -292.3881 61.0795 -4.0273 40.2328 1.4654 -3.0002 15.5227 -161.3195 -101.3422 -109.6135 -7.6681 32.7820 6.0316 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-245 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF28 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.861644 RMSD=8.349e-09 Dipole=-0.0655117,-0.7561935,-1.554244 Quadrupole=-0.4867489,2.4066267,-1.9198778,5.3695249,0.5878875,-2.0021727 PG=C01 [X(H12O6)] 0 -0.2217627406 -1.9479629296 0.1761661603 0 -1.1047221929 -1.5145072675 0.0532636441 0 -0.3836850139 -2.8463745341 0.4784309548 0 1.5173423249 0.7006917825 -1.1832236273 0 1.0583385374 -1.1609078599 -2.6667919751 0 -2.0399614789 0.4474899384 0.1362917058 0 -1.0978143461 1.7699750565 0.6360659186 0 -0.3862982525 1.9557003416 0.0017877909 0 0.8651236118 0.1957652555 1.8971084811 0 1.4116487052 0.6173114451 1.2160769507 0 -0.6015089483 1.358304744 1.3705005415 0 0.6000386525 -0.6474932177 1.4969478872 0 1.4002086957 -0.941930965 -1.7956280375 0 0.8502428096 -1.4357722822 -1.1507114269 0 1.4874596569 1.5171267312 -0.6356870306 0 2.2038509958 2.0825471833 -0.9377241738 0 -2.4042284655 -0.452746859 -0.0698036461 0 -3.0971289347 -0.3455819706 -0.7257318536