Gaussian 16 GINC-CIBELES2-109 LAMSABHI Optimization 6Agua-solo CONF47 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:-.9456,-2.3834,.9845;-1.5868,-2.2565,.2836;-.073,-2.2408,.5693;-1.312,2.7316,1.1886;-.6988,-.8242,1.9439;2.1813,.4066,-2.353;-.3458,1.9397,-1.7524;-1.112,1.9085,-2.3272;1.4983,-1.4876,.1025;2.2355,-2.0928,.0138;-.707,1.9659,-.831;1.4673,-.9592,-.7334;-.2725,.0237,2.1784;.6282,-.1034,1.8632;-1.3732,1.9204,.6827;-.9876,1.2136,1.259;1.3675,-.0401,-2.1147;.7006,.6835,-2.0002; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212877/Gau-24406.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212877/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF47 #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 CONF47 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 1 1 1 3 4 5 6 7 7 7 9 9 11 12 13 13 15 17 2 3 5 9 15 13 17 8 11 18 10 12 15 17 14 16 16 18 0.9583 0.9769 1.8473 1.8039 0.958 0.9775 0.9584 0.9583 0.99 1.6537 0.9579 0.9894 1.6545 1.6621 0.9627 1.665 0.9902 0.9906 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 2 2 3 1 1 8 8 11 3 3 10 5 5 14 4 4 11 6 6 12 1 1 1 3 5 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 5 5 9 13 11 18 18 10 12 12 14 16 16 11 16 16 12 18 18 105.5106 110.9468 88.7486 161.6325 156.1982 105.5063 113.0342 112.9784 115.4995 114.4786 106.4559 102.409 107.4665 108.385 115.7367 105.7974 113.2889 114.413 105.0715 110.379 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 A21 A22 A23 A24 A25 A26 A27 A28 7 9 13 7 7 9 13 7 11 12 16 18 11 12 16 18 15 17 15 17 15 17 15 17 2 4 6 1 2 4 6 1 -1 -1 -1 -1 -2 -2 -2 -2 176.7131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.9714 177.2306 180.6905 182.1588 180.6331 180.7201 183.4568 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 5 2 3 1 1 1 1 8 8 18 18 8 8 11 11 3 3 10 10 5 5 14 14 1 1 1 1 3 3 5 5 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 3 3 5 5 9 9 13 13 15 15 15 15 17 17 17 17 17 17 17 17 15 15 15 15 9 9 13 13 10 12 14 16 4 16 4 16 6 12 6 12 6 18 6 18 4 11 4 11 106.1347 -5.2753 -93.8336 12.3101 142.6354 -93.1707 -26.3894 87.6766 -109.2841 127.4209 128.2078 4.9128 120.3894 -116.967 -119.2504 3.3932 176.8573 58.8781 -53.7787 -171.7579 151.5062 -81.4333 -98.8747 28.1858 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 312 210 285.1985471888 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= 5.78D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 28 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00093 0.00144 0.00337 0.00386 0.00513 0.00917 0.01047 0.01441 0.01522 0.01785 0.01871 0.02146 0.02411 0.02654 0.03004 0.03265 0.03436 0.03810 0.05332 0.05724 0.06666 0.07264 0.07871 0.08123 0.08499 0.10300 0.10692 0.11164 0.12718 0.13531 0.14324 0.14912 0.16082 0.16765 0.21817 0.46619 0.48245 0.49481 0.49561 0.50792 0.51295 0.53682 0.55813 0.55890 0.55939 0.56090 0.60892 -3.63919974e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.81591 1.84175 3.76752 3.57296 1.81591 1.83802 1.81634 1.81659 1.86796 3.21375 1.81696 1.87038 3.21525 3.21842 1.83657 3.21033 1.87149 1.86928 1.85804 2.27224 1.55946 2.71390 2.48553 1.85026 2.08060 1.98394 2.09884 2.05070 1.86647 1.77816 1.98162 1.92523 2.14961 1.86001 1.95359 2.14182 1.84865 1.97178 3.04141 3.03926 3.04142 3.12409 3.13053 3.21051 3.12881 3.19244 2.49488 0.19044 -1.99299 -0.05252 2.02946 -1.92984 -0.14719 1.92255 -1.95169 2.08145 2.04801 -0.20203 1.94343 -1.96757 -2.13798 0.23421 -2.93444 1.11203 -0.48155 -2.71828 2.40559 -1.49938 -1.91524 0.46297 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -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 -0.00000 -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 -0.00008 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00012 -0.00000 0.00006 -0.00001 -0.00000 0.00001 0.00026 0.00003 -0.00001 -0.00004 0.00001 0.00015 -0.00003 -0.00012 0.00012 0.00000 -0.00001 -0.00003 -0.00001 0.00006 -0.00000 -0.00002 0.00001 -0.00000 -0.00005 0.00004 -0.00001 0.00005 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00065 0.00035 -0.00010 0.00003 -0.00035 -0.00034 -0.00016 -0.00018 0.00033 0.00028 0.00013 0.00008 -0.00000 -0.00003 0.00013 0.00010 -0.00027 -0.00022 -0.00032 -0.00026 -0.00026 -0.00018 -0.00028 -0.00020 -0.00000 -0.00001 0.00001 0.00034 -0.00002 0.00001 -0.00002 -0.00001 -0.00005 0.00032 -0.00001 -0.00003 0.00028 0.00011 -0.00000 0.00006 -0.00003 -0.00006 -0.00004 -0.00017 0.00003 -0.00011 0.00005 -0.00004 0.00021 -0.00004 0.00014 -0.00006 -0.00001 -0.00001 0.00020 -0.00003 0.00035 0.00001 -0.00019 0.00005 0.00006 -0.00013 0.00012 -0.00019 -0.00011 0.00019 0.00020 0.00017 0.00019 0.00006 -0.00012 0.00007 0.00030 0.00022 -0.00047 -0.00039 -0.00015 -0.00010 0.00037 0.00015 0.00014 -0.00008 -0.00040 -0.00043 -0.00023 -0.00026 0.00027 0.00029 0.00046 0.00048 -0.00022 0.00004 -0.00014 0.00012 -0.00000 -0.00000 -0.00007 0.00016 -0.00002 0.00001 -0.00002 -0.00002 -0.00005 0.00033 -0.00001 -0.00004 0.00025 0.00023 -0.00000 0.00012 -0.00004 -0.00006 -0.00002 0.00009 0.00006 -0.00011 0.00001 -0.00003 0.00036 -0.00007 0.00002 0.00006 -0.00001 -0.00002 0.00018 -0.00004 0.00042 0.00000 -0.00021 0.00006 0.00006 -0.00018 0.00016 -0.00019 -0.00006 0.00021 0.00023 0.00015 0.00020 0.00006 0.00053 0.00042 0.00020 0.00025 -0.00082 -0.00073 -0.00030 -0.00028 0.00070 0.00043 0.00027 -0.00001 -0.00040 -0.00046 -0.00010 -0.00016 -0.00000 0.00007 0.00014 0.00022 -0.00048 -0.00015 -0.00041 -0.00008 1.81591 1.84175 3.76744 3.57312 1.81589 1.83803 1.81633 1.81657 1.86792 3.21408 1.81695 1.87034 3.21550 3.21865 1.83657 3.21046 1.87145 1.86922 1.85801 2.27232 1.55952 2.71379 2.48554 1.85023 2.08096 1.98387 2.09887 2.05076 1.86646 1.77814 1.98180 1.92520 2.15003 1.86001 1.95339 2.14188 1.84871 1.97160 3.04157 3.03907 3.04136 3.12430 3.13075 3.21066 3.12901 3.19250 2.49541 0.19086 -1.99279 -0.05227 2.02864 -1.93057 -0.14749 1.92227 -1.95098 2.08188 2.04828 -0.20204 1.94303 -1.96803 -2.13808 0.23405 -2.93444 1.11210 -0.48141 -2.71806 2.40512 -1.49953 -1.91565 0.46289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.001032 0.000250 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.819547e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 4 5 6 7 7 7 9 9 11 12 13 13 15 17 2 3 5 9 15 13 17 8 11 18 10 12 15 17 14 16 16 18 0.9609 0.9746 1.9937 1.8907 0.9609 0.9726 0.9612 0.9613 0.9885 1.7006 0.9615 0.9898 1.7014 1.7031 0.9719 1.6988 0.9903 0.9892 -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 2 2 3 1 1 8 8 11 3 3 10 5 5 14 4 4 11 6 6 12 1 1 1 3 5 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 5 5 9 13 11 18 18 10 12 12 14 16 16 11 16 16 12 18 18 106.4577 130.1896 89.3503 155.4953 142.4105 106.012 119.2097 113.6714 120.2549 117.4967 106.9409 101.8809 113.5385 110.3078 123.1637 106.5707 111.9327 122.7174 105.9201 112.9745 -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 A21 A22 A23 A24 A25 A26 A27 7 9 13 7 7 9 13 11 12 16 18 11 12 16 15 17 15 17 15 17 15 2 4 6 1 2 4 6 -1 -1 -1 -1 -2 -2 -2 174.2601 -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 = 0.0 174.1369 174.2606 178.9972 179.3659 183.9484 179.2676 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2 5 2 3 1 1 1 1 8 8 18 18 8 8 11 11 3 3 10 10 5 5 14 1 1 1 1 3 3 5 5 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 3 3 5 5 9 9 13 13 15 15 15 15 17 17 17 17 17 17 17 17 15 15 15 9 9 13 13 10 12 14 16 4 16 4 16 6 12 6 12 6 18 6 18 4 11 4 142.9463 10.9116 -114.1897 -3.0092 116.2795 -110.5719 -8.4332 110.1541 -111.8234 119.2583 117.3426 -11.5757 111.3501 -112.7336 -122.4973 13.419 -168.1309 63.7144 -27.5911 -155.7457 137.8304 -85.9082 -109.7352 -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) -0.0129322151 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:-.9456,-2.3834,.9845;-1.5868,-2.2565,.2836;-.073,-2.2408,.5693;-1.3121,2.7316,1.1886;-.6988,-.8241,1.9439;2.1813,.4066,-2.353;-.3458,1.9397,-1.7524;-1.112,1.9085,-2.3272;1.4983,-1.4876,.1025;2.2355,-2.0928,.0138;-.7071,1.9659,-.831;1.4673,-.9592,-.7334;-.2725,.0237,2.1784;.6282,-.1034,1.8632;-1.3732,1.9204,.6827;-.9875,1.2136,1.259;1.3675,-.0401,-2.1147;.7006,.6835,-2.0002; 0.000000 0.958332 0.000000 0.976863 1.540569 0.000000 5.132182 5.077006 5.161767 0.000000 1.847342 2.365774 2.070775 3.686480 0.000000 5.357303 5.314323 4.542049 5.491124 5.317231 0.000000 5.151691 4.826349 4.789738 3.195394 4.628891 3.016239 0.000000 5.423592 4.938505 5.165835 3.616457 5.087311 3.619742 0.958334 0.000000 2.748262 3.184531 1.803872 5.184557 2.942434 3.175531 4.311403 4.924496 0.000000 3.338577 3.835216 2.378948 6.102515 3.734256 3.442627 5.103359 5.718095 0.957932 0.000000 4.719020 4.454736 4.478722 2.243114 3.935066 3.618053 0.989999 1.551060 4.202559 5.083826 0.000000 3.286612 3.470518 2.389979 5.004116 3.446474 2.235658 3.567846 4.173320 0.989428 1.559996 3.645989 0.000000 2.769970 3.242994 2.785167 3.064789 0.977533 5.167320 4.373534 4.955561 3.119165 3.931337 3.607973 3.531536 0.000000 2.906460 3.469462 2.595068 3.501021 1.512242 4.521987 4.265681 4.963450 2.402731 3.156177 3.650192 2.859876 0.962727 0.000000 4.335486 4.201361 4.361062 0.958008 3.094839 4.913390 2.643049 3.021258 4.494035 5.438364 1.654467 4.285517 2.654399 3.081385 0.000000 3.607690 3.654057 3.639369 1.553920 2.169077 4.872330 3.163537 3.655068 3.848820 4.782366 2.238981 3.836290 1.665016 2.170315 0.990157 0.000000 4.521824 4.403641 3.757931 5.076841 4.621332 0.958437 2.643163 3.160700 2.651142 3.081847 3.158364 1.662140 4.596134 4.046524 4.379521 4.301166 0.000000 4.585189 4.369313 3.968858 4.291208 4.448273 1.547159 1.653676 2.212064 3.125886 3.757628 2.234494 2.211516 4.340831 3.943388 3.609507 3.708568 0.990625 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:-2.4853,-.0307,1.185;-1.9493,-.0646,1.9787;-2.1137,.6971,.6498;1.3827,-2.883,-.6156;-1.8659,-1.2242,-.0817;1.7812,2.5927,-.7164;2.6012,-.0987,.3708;2.9348,-.2103,1.2623;-1.2322,1.5937,-.6436;-1.6488,2.4032,-.9416;2.046,-.899,.1938;-.2976,1.8264,-.4171;-1.3495,-1.5158,-.8587;-1.251,-.6997,-1.3598;1.0647,-2.216,-.0059;.1532,-1.9819,-.3137;1.2827,2.1581,-.0227;1.7756,1.3188,.1617; 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0.000000 0.960937 0.000000 0.974612 1.550460 0.000000 5.509282 5.914889 5.451509 0.000000 1.993684 2.714919 2.209204 3.781257 0.000000 5.573954 5.753595 4.732791 5.588279 5.464321 0.000000 5.381938 5.445349 4.967824 3.333592 4.662794 3.095162 0.000000 5.641933 5.550885 5.329761 3.782125 5.082052 3.731236 0.961295 0.000000 2.806816 3.379727 1.890729 5.173368 2.942945 3.332433 4.381622 5.014577 0.000000 3.433823 4.035960 2.516196 5.954354 3.692203 3.612224 5.169640 5.844745 0.961494 0.000000 5.052759 5.214153 4.748734 2.367923 4.029065 3.703653 0.988484 1.557373 4.291203 5.130088 0.000000 3.412591 3.799892 2.506490 5.046643 3.484318 2.365163 3.674486 4.318780 0.989761 1.568021 3.768367 0.000000 2.827359 3.564093 2.779911 3.132430 0.972641 5.117060 4.303441 4.862685 2.872949 3.589402 3.602735 3.321140 0.000000 2.769782 3.545996 2.395941 3.626735 1.509899 4.396434 4.165872 4.824399 1.981632 2.655334 3.636363 2.476871 0.971874 0.000000 4.747819 5.077308 4.678654 0.960937 3.202603 4.989669 2.686748 3.094460 4.517577 5.367980 1.701437 4.352581 2.685994 3.130328 0.000000 3.955840 4.411944 3.903333 1.564293 2.269771 4.930128 3.166309 3.661094 3.821775 4.656117 2.265930 3.844193 1.698836 2.230834 0.990347 0.000000 4.675064 4.820248 3.873502 5.106272 4.642438 0.961168 2.688953 3.279820 2.688124 3.167808 3.203113 1.703113 4.395967 3.720959 4.402260 4.267864 0.000000 4.784439 4.894561 4.120068 4.368173 4.485892 1.556890 1.700643 2.326346 3.172965 3.825210 2.284545 2.279082 4.190227 3.694742 3.656374 3.700302 0.989181 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:-2.7092,-.2888,1.1516;-2.6077,-.0816,2.0844;-2.3421,.4678,.6591;1.839,-2.7148,-.7929;-1.6642,-1.5245,-.0129;1.5392,2.8623,-.6064;2.6189,.2182,.5863;2.9088,.1003,1.4953;-1.4076,1.3128,-.7507;-1.8669,1.9129,-1.3452;2.2577,-.6561,.2997;-.5364,1.7305,-.5358;-1.0645,-1.5394,-.7785;-1.1054,-.6173,-1.0827;1.4827,-2.1052,-.141;.533,-1.9587,-.3808;1.0088,2.2708,-.0655;1.6114,1.5329,.2005; 1.6284330 1.1796367 0.8100553 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= 7.05D-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 8.24556803e-01 6.73937837e-01 -1.89223788e-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 -0.000260696 0.000501676 0.003787387 -0.002869238 -0.001069996 -0.002783310 0.001913737 0.000410588 -0.001771393 -0.000821112 0.003217363 0.002302139 -0.001030216 -0.002490220 0.000637493 0.003037745 0.001440882 -0.001860855 0.001904531 -0.000356806 -0.000538088 -0.002913744 0.000952485 -0.002464619 -0.003208256 0.000212745 0.004315602 0.003144136 -0.002040475 -0.000148381 -0.001110333 0.000379125 0.000757438 0.000793072 0.000272681 -0.001614668 -0.001300471 0.001367000 0.000703688 0.004048907 -0.001212080 -0.001090675 -0.000526881 -0.000314426 -0.002229064 0.000188770 -0.000539973 0.001982677 -0.000875784 -0.002065185 0.000339758 -0.000114168 0.001334617 -0.000325128 0.004315602 0.001851359 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.841274637206 -458.841276037271 -0.000001400065 -458.841276045526 -0.000000008255 -458.841276051432 -0.000000005906 -458.841276052404 -0.000000000972 -458.841276052409 -0.000000000005 -458.841276052 6 4.573810730915e+02 -1.650167458952e+03 4.516862361550e+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) PT5101.900S Fri Sep 30 02:31:58 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 -0.631891 0.259810 0.381327 0.273237 0.381194 0.262182 -0.705832 0.266150 -0.760183 0.283016 0.440982 0.450113 -0.655445 0.294344 -0.730822 0.452595 -0.698447 0.437669 0.00000 -19.13908 -19.12983 -19.12570 -19.12222 -19.12100 -19.11502 -1.03306 -1.02230 -1.01767 -1.00939 -1.00530 -0.99677 -0.55582 -0.54388 -0.54137 -0.53973 -0.53282 -0.51950 -0.43938 -0.43179 -0.40809 -0.39203 -0.38198 -0.36084 -0.33887 -0.32534 -0.32406 -0.32125 -0.31836 -0.30938 -0.00065 0.02951 0.03778 0.05159 0.06363 0.09242 0.10839 0.11482 0.12405 0.13193 0.13637 0.14578 0.15636 0.16498 0.17106 0.18609 0.18894 0.20385 0.21186 0.21268 0.22251 0.23388 0.23804 0.24654 0.24992 0.25860 0.26675 0.28099 0.29300 0.29913 0.31019 0.31734 0.34179 0.34469 0.39765 0.42753 0.49015 0.49329 0.49612 0.50693 0.50915 0.55779 0.57034 0.58352 0.59693 0.60603 0.61690 0.62708 0.90166 0.90758 0.93452 0.94767 0.96438 0.97082 0.98952 1.01333 1.02187 1.02677 1.03192 1.04604 1.04756 1.07473 1.08123 1.08369 1.09954 1.12537 1.20418 1.22110 1.23491 1.27278 1.28173 1.29419 1.30952 1.31193 1.33660 1.34771 1.35603 1.37381 1.38156 1.39434 1.42807 1.43667 1.47629 1.51540 1.54486 1.56859 1.59756 1.61544 1.61956 1.64125 1.68558 1.74498 1.76676 1.79736 1.81119 1.83257 2.01328 2.01770 2.02418 2.02707 2.03083 2.13853 2.20267 2.25581 2.30808 2.31085 2.32423 2.35566 2.44257 2.46283 2.47704 2.48004 2.50011 2.60029 2.65438 2.67548 2.69697 2.71891 2.74258 2.76575 3.07827 3.09536 3.10588 3.11018 3.11585 3.12539 3.13689 3.14661 3.16004 3.17407 3.18121 3.20178 3.29392 3.30362 3.30843 3.31365 3.31826 3.38953 3.66375 3.67801 3.69282 3.71791 3.72156 3.75487 3.87592 3.89134 3.89566 3.90441 3.91251 3.91958 4.95173 4.96660 4.97017 4.98322 4.98941 5.00768 5.34560 5.36731 5.38308 5.40661 5.42351 5.44670 5.64005 5.64698 5.65052 5.66143 5.66639 5.67165 49.85521 49.87074 49.87349 49.90058 49.91383 49.92322 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 -0.629743 0.268107 0.363381 0.274510 0.344856 0.267433 -0.703017 0.268560 -0.762418 0.288653 0.434410 0.445910 -0.652775 0.341522 -0.720231 0.434542 -0.700335 0.436634 -0.00000 5.13474994e-01 9.13486703e-01 -4.30273390e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3051 2.3219 -0.1094 2.6658 -42.5882 -36.1443 -32.6792 -5.5713 -0.1650 -3.4864 -5.4510 0.9929 4.4581 -5.5713 -0.1650 -3.4864 21.6208 12.2976 14.3721 12.3826 12.3123 4.3657 -0.6903 6.9974 -22.6390 8.4965 -982.0011 -537.6144 -128.1752 -43.5381 45.3824 -14.2427 -26.0625 -10.9933 -8.8810 -201.2088 -115.1766 -118.4050 -4.4545 -28.9584 -17.8824 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8412761 8.249E-9 1.281E-5 5.028673,-0.3161065,-4.7125665,-1.5554068,1.4741837,3.0786321 C01 [X(H12O6)] 0.5718269 0.0967105 -0.8738575 0.000001264 0.000005623 0.000010191 0.000004889 -0.000000550 0.000001201 -0.000017671 -0.000005110 -0.000012167 -0.000005278 -0.000013367 -0.000001521 0.000009463 -0.000017369 -0.000001175 -0.000002646 -0.000013023 0.000010837 -0.000021811 0.000010649 0.000013979 0.000007227 0.000003207 0.000010567 0.000014045 0.000002312 -0.000002119 -0.000006856 0.000004291 -0.000000849 0.000006754 -0.000010842 -0.000035689 0.000002468 0.000005366 -0.000001096 -0.000012227 0.000012033 0.000002394 -0.000001624 0.000002610 -0.000001145 0.000005149 0.000014259 0.000026093 0.000004787 0.000005345 -0.000010112 -0.000008594 0.000030554 -0.000019836 0.000020662 -0.000035989 0.000010445 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:-.9822,-2.5773,1.0078;-1.5985,-2.8892,.3397;-.1446,-2.3914,.5455;-1.0881,2.9224,1.3148;-.8515,-.8042,1.91;2.1739,.4227,-2.4719;-.4219,1.9733,-1.8106;-1.2243,1.9578,-2.3397;1.4525,-1.4425,.1938;2.306,-1.8674,.3185;-.7144,2.1038,-.8754;1.5046,-.9339,-.6537;-.2763,-.0248,1.9981;.5281,-.3167,1.5372;-1.2198,2.1575,.7483;-.9056,1.3698,1.2598;1.4045,.0161,-2.0637;.7219,.7293,-2.001; Gaussian 16 GINC-CIBELES2-109 LAMSABHI Optimization 6Agua-solo CONF47 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:-.9822,-2.5773,1.0078;-1.5985,-2.8892,.3397;-.1446,-2.3914,.5455;-1.0881,2.9224,1.3148;-.8515,-.8042,1.91;2.1739,.4227,-2.4719;-.4219,1.9733,-1.8106;-1.2243,1.9578,-2.3397;1.4525,-1.4425,.1938;2.306,-1.8674,.3185;-.7144,2.1038,-.8754;1.5046,-.9339,-.6537;-.2763,-.0248,1.9981;.5281,-.3167,1.5372;-1.2198,2.1575,.7483;-.9056,1.3698,1.2598;1.4045,.0161,-2.0637;.7219,.7293,-2.001; Optimization 6Agua-solo CONF47 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/CONF47/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 4 5 6 7 7 7 9 9 11 12 13 13 15 17 2 3 5 9 15 13 17 8 11 18 10 12 15 17 14 16 16 18 0.9609 0.9746 1.9937 1.8907 0.9609 0.9726 0.9612 0.9613 0.9885 1.7006 0.9615 0.9898 1.7014 1.7031 0.9719 1.6988 0.9903 0.9892 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 8 8 11 3 3 10 5 5 14 4 4 11 6 6 12 1 1 1 3 5 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 5 5 9 13 11 18 18 10 12 12 14 16 16 11 16 16 12 18 18 106.4577 130.1896 89.3503 155.4953 142.4105 106.012 119.2097 113.6714 120.2549 117.4967 106.9409 101.8809 113.5385 110.3078 123.1637 106.5707 111.9327 122.7174 105.9201 112.9745 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A21 A22 A23 A24 A25 A26 A27 A28 7 9 13 7 7 9 13 7 11 12 16 18 11 12 16 18 15 17 15 17 15 17 15 17 2 4 6 1 2 4 6 1 -1 -1 -1 -1 -2 -2 -2 -2 174.2601 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.1369 174.2606 178.9972 179.3659 183.9484 179.2676 182.9131 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 5 2 3 1 1 1 1 8 8 18 18 8 8 11 11 3 3 10 10 5 5 14 14 1 1 1 1 3 3 5 5 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 3 3 5 5 9 9 13 13 15 15 15 15 17 17 17 17 17 17 17 17 15 15 15 15 9 9 13 13 10 12 14 16 4 16 4 16 6 12 6 12 6 18 6 18 4 11 4 11 142.9463 10.9116 -114.1897 -3.0092 116.2795 -110.5719 -8.4332 110.1541 -111.8234 119.2583 117.3426 -11.5757 111.3501 -112.7336 -122.4973 13.419 -168.1309 63.7144 -27.5911 -155.7457 137.8304 -85.9082 -109.7352 26.5263 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00031 0.00052 0.00075 0.00143 0.00162 0.00270 0.00333 0.00345 0.00395 0.00497 0.00791 0.00837 0.00942 0.01092 0.01181 0.01445 0.01621 0.01762 0.01801 0.02068 0.02183 0.02310 0.02345 0.02422 0.02554 0.02583 0.02752 0.03598 0.04696 0.06873 0.07305 0.07357 0.08102 0.08611 0.09830 0.13689 0.43098 0.44286 0.44422 0.45220 0.48898 0.49046 0.49855 0.54220 0.54250 0.54290 0.54367 0.54375 Angle between quadratic step and forces= 74.62 degrees. 1 2 3 0.00103231 0.00000124 0.00000000 0.00000215 0.00000042 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.81591 1.84175 3.76752 3.57296 1.81591 1.83802 1.81634 1.81659 1.86796 3.21375 1.81696 1.87038 3.21525 3.21842 1.83657 3.21033 1.87149 1.86928 1.85804 2.27224 1.55946 2.71390 2.48553 1.85026 2.08060 1.98394 2.09884 2.05070 1.86647 1.77816 1.98162 1.92523 2.14961 1.86001 1.95359 2.14182 1.84865 1.97178 3.04141 3.03926 3.04142 3.12409 3.13053 3.21051 3.12881 3.19244 2.49488 0.19044 -1.99299 -0.05252 2.02946 -1.92984 -0.14719 1.92255 -1.95169 2.08145 2.04801 -0.20203 1.94343 -1.96757 -2.13798 0.23421 -2.93444 1.11203 -0.48155 -2.71828 2.40559 -1.49938 -1.91524 0.46297 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -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 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00120 0.00102 -0.00003 0.00003 -0.00002 -0.00003 -0.00014 0.00085 -0.00001 0.00000 0.00085 -0.00003 -0.00001 -0.00001 -0.00003 -0.00014 0.00005 0.00059 0.00034 -0.00091 0.00065 -0.00003 0.00046 0.00051 -0.00068 0.00035 -0.00002 -0.00009 0.00064 -0.00057 0.00103 0.00001 -0.00024 -0.00086 0.00002 -0.00115 -0.00001 0.00005 -0.00006 0.00019 0.00006 0.00003 0.00023 0.00016 0.00403 0.00326 -0.00108 -0.00051 -0.00372 -0.00416 -0.00058 -0.00100 0.00091 0.00008 -0.00004 -0.00086 0.00217 -0.00006 0.00315 0.00092 -0.00267 -0.00042 -0.00339 -0.00114 -0.00063 0.00050 -0.00072 0.00041 -0.00001 -0.00003 -0.00120 0.00102 -0.00003 0.00003 -0.00002 -0.00003 -0.00014 0.00085 -0.00001 0.00000 0.00085 -0.00003 -0.00001 -0.00001 -0.00003 -0.00014 0.00005 0.00059 0.00034 -0.00091 0.00065 -0.00003 0.00046 0.00051 -0.00068 0.00035 -0.00002 -0.00009 0.00064 -0.00057 0.00103 0.00001 -0.00024 -0.00086 0.00002 -0.00115 -0.00001 0.00005 -0.00006 0.00019 0.00006 0.00003 0.00023 0.00016 0.00403 0.00326 -0.00108 -0.00051 -0.00372 -0.00416 -0.00058 -0.00100 0.00091 0.00008 -0.00004 -0.00086 0.00217 -0.00006 0.00315 0.00092 -0.00267 -0.00042 -0.00339 -0.00114 -0.00063 0.00050 -0.00072 0.00041 1.81590 1.84172 3.76632 3.57398 1.81588 1.83806 1.81633 1.81656 1.86783 3.21460 1.81695 1.87038 3.21610 3.21839 1.83657 3.21032 1.87145 1.86914 1.85809 2.27282 1.55980 2.71299 2.48619 1.85023 2.08106 1.98445 2.09817 2.05106 1.86645 1.77807 1.98226 1.92466 2.15064 1.86002 1.95336 2.14097 1.84868 1.97063 3.04140 3.03931 3.04136 3.12428 3.13059 3.21054 3.12904 3.19260 2.49892 0.19370 -1.99406 -0.05303 2.02574 -1.93400 -0.14776 1.92155 -1.95078 2.08153 2.04798 -0.20290 1.94560 -1.96763 -2.13483 0.23513 -2.93711 1.11161 -0.48495 -2.71941 2.40496 -1.49888 -1.91596 0.46338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.003470 0.001032 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.443643e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 282.2714741044 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) -0.0126004517 0.000000 0.960937 0.000000 0.974612 1.550460 0.000000 5.509282 5.914889 5.451509 0.000000 1.993684 2.714919 2.209204 3.781257 0.000000 5.573954 5.753595 4.732791 5.588279 5.464321 0.000000 5.381938 5.445349 4.967824 3.333592 4.662794 3.095162 0.000000 5.641933 5.550885 5.329761 3.782125 5.082052 3.731236 0.961295 0.000000 2.806816 3.379727 1.890729 5.173368 2.942945 3.332433 4.381622 5.014577 0.000000 3.433823 4.035960 2.516196 5.954354 3.692203 3.612224 5.169640 5.844745 0.961494 0.000000 5.052759 5.214153 4.748734 2.367923 4.029065 3.703653 0.988484 1.557373 4.291203 5.130088 0.000000 3.412591 3.799892 2.506490 5.046643 3.484318 2.365163 3.674486 4.318780 0.989761 1.568021 3.768367 0.000000 2.827359 3.564093 2.779911 3.132430 0.972641 5.117060 4.303441 4.862685 2.872949 3.589402 3.602735 3.321140 0.000000 2.769782 3.545996 2.395941 3.626735 1.509899 4.396434 4.165872 4.824399 1.981632 2.655334 3.636363 2.476871 0.971874 0.000000 4.747819 5.077308 4.678654 0.960937 3.202603 4.989669 2.686748 3.094460 4.517577 5.367980 1.701437 4.352581 2.685994 3.130328 0.000000 3.955840 4.411944 3.903333 1.564293 2.269771 4.930128 3.166309 3.661094 3.821775 4.656117 2.265930 3.844193 1.698836 2.230834 0.990347 0.000000 4.675064 4.820248 3.873502 5.106272 4.642438 0.961168 2.688953 3.279820 2.688124 3.167808 3.203113 1.703113 4.395967 3.720959 4.402260 4.267864 0.000000 4.784439 4.894561 4.120068 4.368173 4.485892 1.556890 1.700643 2.326346 3.172965 3.825210 2.284545 2.279082 4.190227 3.694742 3.656374 3.700302 0.989181 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:-2.7092,-.2888,1.1516;-2.6077,-.0816,2.0844;-2.3421,.4678,.6591;1.839,-2.7148,-.7929;-1.6642,-1.5245,-.0129;1.5392,2.8623,-.6064;2.6189,.2182,.5863;2.9088,.1003,1.4953;-1.4076,1.3128,-.7507;-1.8669,1.9129,-1.3452;2.2577,-.6561,.2997;-.5364,1.7305,-.5358;-1.0645,-1.5394,-.7785;-1.1054,-.6173,-1.0827;1.4827,-2.1052,-.141;.533,-1.9587,-.3808;1.0088,2.2708,-.0655;1.6114,1.5329,.2005; 1.6284330 1.1796367 0.8100553 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= 7.05D-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 -458.841276052414 -458.841276052 1 4.573810721385e+02 -1.650167464670e+03 4.516862428265e+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. 5491 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929618. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.53D+01 1.19D+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= 1.09D+00 1.51D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.14D-02 1.19D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.48D-05 6.83D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 5.02D-08 2.45D-05. 28 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 3.29D-11 5.18D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 1.85D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 301 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.090 -0.953 54.330 0.553 -0.425 48.329 60.137 -0.652 61.222 0.712 -1.277 59.591 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1197.600S Fri Sep 30 02:34:37 2022 -19.13908 -19.12983 -19.12570 -19.12222 -19.12100 -19.11502 -1.03306 -1.02230 -1.01767 -1.00939 -1.00530 -0.99677 -0.55582 -0.54388 -0.54137 -0.53973 -0.53282 -0.51950 -0.43938 -0.43179 -0.40809 -0.39203 -0.38198 -0.36084 -0.33887 -0.32534 -0.32406 -0.32125 -0.31836 -0.30938 -0.00065 0.02951 0.03778 0.05159 0.06363 0.09242 0.10839 0.11482 0.12405 0.13193 0.13637 0.14578 0.15636 0.16498 0.17106 0.18609 0.18894 0.20385 0.21186 0.21268 0.22251 0.23388 0.23804 0.24654 0.24992 0.25860 0.26675 0.28099 0.29300 0.29913 0.31019 0.31734 0.34179 0.34469 0.39765 0.42753 0.49015 0.49329 0.49612 0.50693 0.50915 0.55779 0.57034 0.58352 0.59693 0.60603 0.61690 0.62708 0.90166 0.90758 0.93452 0.94767 0.96438 0.97082 0.98952 1.01333 1.02187 1.02677 1.03192 1.04604 1.04756 1.07473 1.08123 1.08369 1.09954 1.12537 1.20418 1.22110 1.23491 1.27278 1.28173 1.29419 1.30952 1.31193 1.33660 1.34771 1.35603 1.37381 1.38156 1.39434 1.42807 1.43667 1.47629 1.51540 1.54486 1.56859 1.59756 1.61544 1.61956 1.64125 1.68558 1.74498 1.76676 1.79736 1.81119 1.83257 2.01328 2.01770 2.02418 2.02707 2.03083 2.13853 2.20267 2.25581 2.30808 2.31085 2.32423 2.35566 2.44257 2.46283 2.47704 2.48004 2.50011 2.60029 2.65438 2.67548 2.69697 2.71891 2.74257 2.76575 3.07827 3.09536 3.10588 3.11018 3.11585 3.12539 3.13689 3.14661 3.16004 3.17407 3.18121 3.20178 3.29392 3.30362 3.30843 3.31365 3.31826 3.38953 3.66375 3.67801 3.69282 3.71791 3.72156 3.75487 3.87592 3.89134 3.89566 3.90441 3.91251 3.91958 4.95173 4.96660 4.97017 4.98322 4.98941 5.00768 5.34560 5.36731 5.38308 5.40661 5.42351 5.44670 5.64005 5.64698 5.65052 5.66143 5.66639 5.67165 49.85521 49.87074 49.87349 49.90058 49.91383 49.92322 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 -0.629743 0.268107 0.363381 0.274510 0.344857 0.267433 -0.703017 0.268560 -0.762418 0.288653 0.434410 0.445910 -0.652775 0.341522 -0.720231 0.434542 -0.700335 0.436634 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.001745 -0.000046 -0.027855 0.033603 -0.011179 0.003732 -0.00000 5.13475101e-01 9.13486915e-01 -4.30268819e-02 5.50899704e+01 -9.53383458e-01 5.43304450e+01 5.53077553e-01 -4.24551599e-01 4.83285620e+01 -3.3361 -0.0005 0.0001 0.0007 2.2891 3.2495 30.5065 36.2250 51.7719 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 30.5041 36.2233 51.7714 67.2339 75.4756 137.2151 168.5194 183.4797 199.9664 212.5943 234.2080 244.1030 269.5145 284.3072 303.8518 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3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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:-.9822,-2.5773,1.0078;-1.5985,-2.8892,.3397;-.1446,-2.3914,.5455;-1.0881,2.9224,1.3148;-.8515,-.8042,1.91;2.1739,.4227,-2.4719;-.4219,1.9733,-1.8106;-1.2243,1.9578,-2.3397;1.4525,-1.4425,.1938;2.306,-1.8674,.3185;-.7144,2.1038,-.8754;1.5046,-.9339,-.6537;-.2763,-.0248,1.9981;.5281,-.3167,1.5372;-1.2198,2.1575,.7483;-.9056,1.3698,1.2598;1.4045,.0161,-2.0637;.7219,.7293,-2.001; 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 CONF47 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 30 282.2714741044 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) -0.0126004517 0.000000 0.960937 0.000000 0.974612 1.550460 0.000000 5.509282 5.914889 5.451509 0.000000 1.993684 2.714919 2.209204 3.781257 0.000000 5.573954 5.753595 4.732791 5.588279 5.464321 0.000000 5.381938 5.445349 4.967824 3.333592 4.662794 3.095162 0.000000 5.641933 5.550885 5.329761 3.782125 5.082052 3.731236 0.961295 0.000000 2.806816 3.379727 1.890729 5.173368 2.942945 3.332433 4.381622 5.014577 0.000000 3.433823 4.035960 2.516196 5.954354 3.692203 3.612224 5.169640 5.844745 0.961494 0.000000 5.052759 5.214153 4.748734 2.367923 4.029065 3.703653 0.988484 1.557373 4.291203 5.130088 0.000000 3.412591 3.799892 2.506490 5.046643 3.484318 2.365163 3.674486 4.318780 0.989761 1.568021 3.768367 0.000000 2.827359 3.564093 2.779911 3.132430 0.972641 5.117060 4.303441 4.862685 2.872949 3.589402 3.602735 3.321140 0.000000 2.769782 3.545996 2.395941 3.626735 1.509899 4.396434 4.165872 4.824399 1.981632 2.655334 3.636363 2.476871 0.971874 0.000000 4.747819 5.077308 4.678654 0.960937 3.202603 4.989669 2.686748 3.094460 4.517577 5.367980 1.701437 4.352581 2.685994 3.130328 0.000000 3.955840 4.411944 3.903333 1.564293 2.269771 4.930128 3.166309 3.661094 3.821775 4.656117 2.265930 3.844193 1.698836 2.230834 0.990347 0.000000 4.675064 4.820248 3.873502 5.106272 4.642438 0.961168 2.688953 3.279820 2.688124 3.167808 3.203113 1.703113 4.395967 3.720959 4.402260 4.267864 0.000000 4.784439 4.894561 4.120068 4.368173 4.485892 1.556890 1.700643 2.326346 3.172965 3.825210 2.284545 2.279082 4.190227 3.694742 3.656374 3.700302 0.989181 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:-2.7092,-.2888,1.1516;-2.6077,-.0816,2.0844;-2.3421,.4678,.6591;1.839,-2.7148,-.7929;-1.6642,-1.5245,-.0129;1.5392,2.8623,-.6064;2.6189,.2182,.5863;2.9088,.1003,1.4953;-1.4076,1.3128,-.7507;-1.8669,1.9129,-1.3452;2.2577,-.6561,.2997;-.5364,1.7305,-.5358;-1.0645,-1.5394,-.7785;-1.1054,-.6173,-1.0827;1.4827,-2.1052,-.141;.533,-1.9587,-.3808;1.0088,2.2708,-.0655;1.6114,1.5329,.2005; 1.6284330 1.1796367 0.8100553 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= 7.05D-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 -458.841276052419 -458.841276052 1 4.573810732746e+02 -1.650167465872e+03 4.516862428925e+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. PT45S Fri Sep 30 02:34:44 2022 -19.13908 -19.12983 -19.12570 -19.12222 -19.12100 -19.11502 -1.03306 -1.02230 -1.01767 -1.00939 -1.00530 -0.99677 -0.55582 -0.54388 -0.54137 -0.53973 -0.53282 -0.51950 -0.43938 -0.43179 -0.40809 -0.39203 -0.38198 -0.36084 -0.33887 -0.32534 -0.32406 -0.32125 -0.31836 -0.30938 -0.00065 0.02951 0.03778 0.05159 0.06363 0.09242 0.10839 0.11482 0.12405 0.13193 0.13637 0.14578 0.15636 0.16498 0.17106 0.18609 0.18894 0.20385 0.21186 0.21268 0.22251 0.23388 0.23804 0.24654 0.24992 0.25860 0.26675 0.28099 0.29300 0.29913 0.31019 0.31734 0.34179 0.34469 0.39765 0.42753 0.49015 0.49329 0.49612 0.50693 0.50915 0.55779 0.57034 0.58352 0.59693 0.60603 0.61690 0.62708 0.90166 0.90758 0.93452 0.94767 0.96438 0.97082 0.98952 1.01333 1.02187 1.02677 1.03192 1.04604 1.04756 1.07473 1.08123 1.08369 1.09954 1.12537 1.20418 1.22110 1.23491 1.27278 1.28173 1.29419 1.30952 1.31193 1.33660 1.34771 1.35603 1.37381 1.38156 1.39434 1.42807 1.43667 1.47629 1.51540 1.54486 1.56859 1.59756 1.61544 1.61956 1.64125 1.68558 1.74498 1.76676 1.79736 1.81119 1.83257 2.01328 2.01770 2.02418 2.02707 2.03083 2.13853 2.20267 2.25581 2.30808 2.31085 2.32423 2.35566 2.44257 2.46283 2.47704 2.48004 2.50011 2.60029 2.65438 2.67548 2.69697 2.71891 2.74258 2.76575 3.07827 3.09536 3.10588 3.11018 3.11585 3.12539 3.13689 3.14661 3.16004 3.17407 3.18121 3.20178 3.29392 3.30362 3.30843 3.31365 3.31826 3.38953 3.66375 3.67801 3.69282 3.71791 3.72156 3.75487 3.87592 3.89134 3.89566 3.90441 3.91251 3.91958 4.95173 4.96660 4.97017 4.98322 4.98941 5.00768 5.34560 5.36731 5.38308 5.40661 5.42351 5.44670 5.64005 5.64698 5.65052 5.66143 5.66639 5.67165 49.85521 49.87074 49.87349 49.90058 49.91383 49.92322 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 -0.629743 0.268107 0.363381 0.274510 0.344856 0.267433 -0.703017 0.268560 -0.762418 0.288653 0.434410 0.445910 -0.652775 0.341522 -0.720231 0.434542 -0.700336 0.436634 0.00000 1.3051 2.3219 -0.1094 2.6658 -42.5882 -36.1443 -32.6792 -5.5713 -0.1650 -3.4864 -5.4510 0.9929 4.4581 -5.5713 -0.1650 -3.4864 21.6208 12.2976 14.3721 12.3826 12.3124 4.3657 -0.6903 6.9974 -22.6390 8.4965 -982.0011 -537.6144 -128.1752 -43.5381 45.3824 -14.2426 -26.0625 -10.9933 -8.8810 -201.2088 -115.1766 -118.4050 -4.4545 -28.9584 -17.8824 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-109 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF47 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8412761 RMSD=2.922e-09 Dipole=0.5718268,0.0967108,-0.8738576 Quadrupole=5.0286733,-0.3161077,-4.7125656,-1.5554062,1.474183,3.0786315 PG=C01 [X(H12O6)] 0 -0.9822192373 -2.57727123 1.0077914689 0 -1.5984626571 -2.8891556674 0.3396808405 0 -0.1445731057 -2.3914096066 0.5455432595 0 -1.0881054758 2.9224287547 1.3148409922 0 -0.8514828986 -0.8041991642 1.9099559336 0 2.1738899619 0.4226693476 -2.4719060845 0 -0.4218909213 1.9733433493 -1.8105759611 0 -1.2243264946 1.9578431924 -2.3396749467 0 1.4524988361 -1.4424680152 0.1937961758 0 2.3059519626 -1.8673581763 0.3185232847 0 -0.714385191 2.1037743953 -0.8754094558 0 1.5046448302 -0.933878762 -0.6536967056 0 -0.2762968447 -0.0248227647 1.9980645428 0 0.5280782424 -0.3166589543 1.5372494273 0 -1.2198143935 2.1574952115 0.7483343458 0 -0.9056355123 1.3697900353 1.2598027609 0 1.4045232447 0.0161453264 -2.0636701245 0 0.7219474795 0.7293385736 -2.0010296628 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:-.9822,-2.5773,1.0078;-1.5985,-2.8892,.3397;-.1446,-2.3914,.5455;-1.0881,2.9224,1.3148;-.8515,-.8042,1.91;2.1739,.4227,-2.4719;-.4219,1.9733,-1.8106;-1.2243,1.9578,-2.3397;1.4525,-1.4425,.1938;2.306,-1.8674,.3185;-.7144,2.1038,-.8754;1.5046,-.9339,-.6537;-.2763,-.0248,1.9981;.5281,-.3167,1.5372;-1.2198,2.1575,.7483;-.9056,1.3698,1.2598;1.4045,.0161,-2.0637;.7219,.7293,-2.001; 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 CONF47 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 30 282.2714741044 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) -0.0126004517 0.000000 0.960937 0.000000 0.974612 1.550460 0.000000 5.509282 5.914889 5.451509 0.000000 1.993684 2.714919 2.209204 3.781257 0.000000 5.573954 5.753595 4.732791 5.588279 5.464321 0.000000 5.381938 5.445349 4.967824 3.333592 4.662794 3.095162 0.000000 5.641933 5.550885 5.329761 3.782125 5.082052 3.731236 0.961295 0.000000 2.806816 3.379727 1.890729 5.173368 2.942945 3.332433 4.381622 5.014577 0.000000 3.433823 4.035960 2.516196 5.954354 3.692203 3.612224 5.169640 5.844745 0.961494 0.000000 5.052759 5.214153 4.748734 2.367923 4.029065 3.703653 0.988484 1.557373 4.291203 5.130088 0.000000 3.412591 3.799892 2.506490 5.046643 3.484318 2.365163 3.674486 4.318780 0.989761 1.568021 3.768367 0.000000 2.827359 3.564093 2.779911 3.132430 0.972641 5.117060 4.303441 4.862685 2.872949 3.589402 3.602735 3.321140 0.000000 2.769782 3.545996 2.395941 3.626735 1.509899 4.396434 4.165872 4.824399 1.981632 2.655334 3.636363 2.476871 0.971874 0.000000 4.747819 5.077308 4.678654 0.960937 3.202603 4.989669 2.686748 3.094460 4.517577 5.367980 1.701437 4.352581 2.685994 3.130328 0.000000 3.955840 4.411944 3.903333 1.564293 2.269771 4.930128 3.166309 3.661094 3.821775 4.656117 2.265930 3.844193 1.698836 2.230834 0.990347 0.000000 4.675064 4.820248 3.873502 5.106272 4.642438 0.961168 2.688953 3.279820 2.688124 3.167808 3.203113 1.703113 4.395967 3.720959 4.402260 4.267864 0.000000 4.784439 4.894561 4.120068 4.368173 4.485892 1.556890 1.700643 2.326346 3.172965 3.825210 2.284545 2.279082 4.190227 3.694742 3.656374 3.700302 0.989181 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:-2.7092,-.2888,1.1516;-2.6077,-.0816,2.0844;-2.3421,.4678,.6591;1.839,-2.7148,-.7929;-1.6642,-1.5245,-.0129;1.5392,2.8623,-.6064;2.6189,.2182,.5863;2.9088,.1003,1.4953;-1.4076,1.3128,-.7507;-1.8669,1.9129,-1.3452;2.2577,-.6561,.2997;-.5364,1.7305,-.5358;-1.0645,-1.5394,-.7785;-1.1054,-.6173,-1.0827;1.4827,-2.1052,-.141;.533,-1.9587,-.3808;1.0088,2.2708,-.0655;1.6114,1.5329,.2005; 1.6284330 1.1796367 0.8100553 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= 7.05D-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 -458.841276052419 -458.841276052 1 4.573810732746e+02 -1.650167465872e+03 4.516862428925e+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 7.5436 164.36 0.0202 0.000 30 31 0.67334 30 33 -0.12662 -458.564054235 2 Singlet-A 7.7689 159.59 0.0203 0.000 26 31 0.48458 26 33 0.10645 28 31 -0.12120 29 31 -0.43315 3 Singlet-A 7.7878 159.20 0.0791 0.000 26 31 0.46750 26 33 0.10831 28 31 0.10441 29 31 0.45561 4 Singlet-A 7.8564 157.81 0.0455 0.000 27 31 -0.19577 28 31 0.60797 28 33 -0.12593 29 31 -0.12860 29 32 0.17914 5 Singlet-A 7.8794 157.35 0.0509 0.000 27 31 0.61859 27 32 -0.23364 28 31 0.17433 29 31 -0.10444 6 Singlet-A 8.1149 152.79 0.0788 0.000 25 31 0.65089 25 32 0.13934 26 32 -0.11312 7 Singlet-A 8.4403 146.90 0.0122 0.000 28 34 0.10447 29 31 0.19784 29 33 0.18840 30 31 -0.11401 30 32 0.54008 30 33 -0.20174 30 34 -0.20154 8 Singlet-A 8.4956 145.94 0.0149 0.000 28 31 -0.20728 28 33 -0.17997 29 32 0.39024 29 34 -0.22142 30 31 0.10123 30 32 0.16980 30 33 0.35680 9 Singlet-A 8.5753 144.58 0.0138 0.000 28 31 0.10150 28 32 0.36867 28 34 -0.17147 29 31 -0.13836 29 32 -0.16549 29 33 -0.21472 30 32 0.34301 30 33 0.27022 10 Singlet-A 8.6396 143.51 0.0020 0.000 24 31 -0.12775 27 31 0.25238 27 32 0.57763 27 35 -0.21831 11 Singlet-A 8.7521 141.66 0.0092 0.000 24 31 -0.30511 25 31 0.12152 26 32 0.30851 26 33 -0.18816 26 34 0.10377 27 32 -0.15031 28 32 0.21992 29 32 0.19560 30 33 -0.29112 12 Singlet-A 8.7889 141.07 0.0075 0.000 25 31 0.11039 26 32 0.33247 26 33 -0.20389 28 33 0.12495 29 32 -0.22408 29 33 0.28827 30 33 0.31589 30 34 -0.11798 13 Singlet-A 8.8545 140.02 0.0178 0.000 24 31 -0.18198 26 32 -0.20638 26 33 0.18186 28 32 0.37799 28 33 0.14319 29 32 0.17326 29 33 0.27350 30 32 -0.14944 30 34 -0.22005 14 Singlet-A 8.8999 139.31 0.0018 0.000 26 31 -0.15711 26 32 0.42658 26 33 0.47854 26 35 -0.14407 15 Singlet-A 8.9118 139.12 0.0132 0.000 24 31 0.34741 26 33 -0.15584 28 33 0.30652 28 35 0.10989 29 32 0.37501 29 33 -0.10924 29 34 0.17543 30 34 -0.13448 16 Singlet-A 8.9679 138.25 0.0093 0.000 24 31 0.40535 28 32 0.31773 28 33 -0.32503 28 35 -0.10095 29 33 0.12971 29 34 -0.18502 29 35 0.10061 30 34 -0.10225 17 Singlet-A 9.0492 137.01 0.0086 0.000 27 33 0.66870 27 34 -0.19171 18 Singlet-A 9.0822 136.51 0.0043 0.000 25 32 0.11911 28 33 0.13384 28 34 0.11560 29 33 0.29235 30 34 0.56048 19 Singlet-A 9.1452 135.57 0.0099 0.000 24 31 -0.13030 25 31 -0.17243 25 32 0.56031 25 33 0.11963 25 34 0.19539 26 34 -0.11018 26 35 -0.13371 30 34 -0.12264 20 Singlet-A 9.2864 133.51 0.0190 0.000 25 33 0.16848 28 33 -0.34833 28 34 0.18474 29 34 0.48938 30 33 0.12872 30 35 -0.11708 PT1194.900S Fri Sep 30 02:37:23 2022 -19.13908 -19.12983 -19.12570 -19.12222 -19.12100 -19.11502 -1.03306 -1.02230 -1.01767 -1.00939 -1.00530 -0.99677 -0.55582 -0.54388 -0.54137 -0.53973 -0.53282 -0.51950 -0.43938 -0.43179 -0.40809 -0.39203 -0.38198 -0.36084 -0.33887 -0.32534 -0.32406 -0.32125 -0.31836 -0.30938 -0.00065 0.02951 0.03778 0.05159 0.06363 0.09242 0.10839 0.11482 0.12405 0.13193 0.13637 0.14578 0.15636 0.16498 0.17106 0.18609 0.18894 0.20385 0.21186 0.21268 0.22251 0.23388 0.23804 0.24654 0.24992 0.25860 0.26675 0.28099 0.29300 0.29913 0.31019 0.31734 0.34179 0.34469 0.39765 0.42753 0.49015 0.49329 0.49612 0.50693 0.50915 0.55779 0.57034 0.58352 0.59693 0.60603 0.61690 0.62708 0.90166 0.90758 0.93452 0.94767 0.96438 0.97082 0.98952 1.01333 1.02187 1.02677 1.03192 1.04604 1.04756 1.07473 1.08123 1.08369 1.09954 1.12537 1.20418 1.22110 1.23491 1.27278 1.28173 1.29419 1.30952 1.31193 1.33660 1.34771 1.35603 1.37381 1.38156 1.39434 1.42807 1.43667 1.47629 1.51540 1.54486 1.56859 1.59756 1.61544 1.61956 1.64125 1.68558 1.74498 1.76676 1.79736 1.81119 1.83257 2.01328 2.01770 2.02418 2.02707 2.03083 2.13853 2.20267 2.25581 2.30808 2.31085 2.32423 2.35566 2.44257 2.46283 2.47704 2.48004 2.50011 2.60029 2.65438 2.67548 2.69697 2.71891 2.74258 2.76575 3.07827 3.09536 3.10588 3.11018 3.11585 3.12539 3.13689 3.14661 3.16004 3.17407 3.18121 3.20178 3.29392 3.30362 3.30843 3.31365 3.31826 3.38953 3.66375 3.67801 3.69282 3.71791 3.72156 3.75487 3.87592 3.89134 3.89566 3.90441 3.91251 3.91958 4.95173 4.96660 4.97017 4.98322 4.98941 5.00768 5.34560 5.36731 5.38308 5.40661 5.42351 5.44670 5.64005 5.64698 5.65052 5.66143 5.66639 5.67165 49.85521 49.87074 49.87349 49.90058 49.91383 49.92322 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 -0.629743 0.268107 0.363381 0.274510 0.344856 0.267433 -0.703017 0.268560 -0.762418 0.288653 0.434410 0.445910 -0.652775 0.341522 -0.720231 0.434542 -0.700336 0.436634 -0.00000 1.3051 2.3219 -0.1094 2.6658 -42.5882 -36.1443 -32.6792 -5.5713 -0.1650 -3.4864 -5.4510 0.9929 4.4581 -5.5713 -0.1650 -3.4864 21.6208 12.2976 14.3721 12.3826 12.3124 4.3657 -0.6903 6.9974 -22.6390 8.4965 -982.0011 -537.6144 -128.1752 -43.5381 45.3824 -14.2426 -26.0625 -10.9933 -8.8810 -201.2088 -115.1766 -118.4050 -4.4545 -28.9584 -17.8824 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-109 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF47 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8412761 RMSD=2.922e-09 PG=C01 [X(H12O6)] 0 -0.9822192373 -2.57727123 1.0077914689 0 -1.5984626571 -2.8891556674 0.3396808405 0 -0.1445731057 -2.3914096066 0.5455432595 0 -1.0881054758 2.9224287547 1.3148409922 0 -0.8514828986 -0.8041991642 1.9099559336 0 2.1738899619 0.4226693476 -2.4719060845 0 -0.4218909213 1.9733433493 -1.8105759611 0 -1.2243264946 1.9578431924 -2.3396749467 0 1.4524988361 -1.4424680152 0.1937961758 0 2.3059519626 -1.8673581763 0.3185232847 0 -0.714385191 2.1037743953 -0.8754094558 0 1.5046448302 -0.933878762 -0.6536967056 0 -0.2762968447 -0.0248227647 1.9980645428 0 0.5280782424 -0.3166589543 1.5372494273 0 -1.2198143935 2.1574952115 0.7483343458 0 -0.9056355123 1.3697900353 1.2598027609 0 1.4045232447 0.0161453264 -2.0636701245 0 0.7219474795 0.7293385736 -2.0010296628 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:-.9822,-2.5773,1.0078;-1.5985,-2.8892,.3397;-.1446,-2.3914,.5455;-1.0881,2.9224,1.3148;-.8515,-.8042,1.91;2.1739,.4227,-2.4719;-.4219,1.9733,-1.8106;-1.2243,1.9578,-2.3397;1.4525,-1.4425,.1938;2.306,-1.8674,.3185;-.7144,2.1038,-.8754;1.5046,-.9339,-.6537;-.2763,-.0248,1.9981;.5281,-.3167,1.5372;-1.2198,2.1575,.7483;-.9056,1.3698,1.2598;1.4045,.0161,-2.0637;.7219,.7293,-2.001; 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 CONF47 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 30 282.2714741044 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) -0.0126004517 0.000000 0.960937 0.000000 0.974612 1.550460 0.000000 5.509282 5.914889 5.451509 0.000000 1.993684 2.714919 2.209204 3.781257 0.000000 5.573954 5.753595 4.732791 5.588279 5.464321 0.000000 5.381938 5.445349 4.967824 3.333592 4.662794 3.095162 0.000000 5.641933 5.550885 5.329761 3.782125 5.082052 3.731236 0.961295 0.000000 2.806816 3.379727 1.890729 5.173368 2.942945 3.332433 4.381622 5.014577 0.000000 3.433823 4.035960 2.516196 5.954354 3.692203 3.612224 5.169640 5.844745 0.961494 0.000000 5.052759 5.214153 4.748734 2.367923 4.029065 3.703653 0.988484 1.557373 4.291203 5.130088 0.000000 3.412591 3.799892 2.506490 5.046643 3.484318 2.365163 3.674486 4.318780 0.989761 1.568021 3.768367 0.000000 2.827359 3.564093 2.779911 3.132430 0.972641 5.117060 4.303441 4.862685 2.872949 3.589402 3.602735 3.321140 0.000000 2.769782 3.545996 2.395941 3.626735 1.509899 4.396434 4.165872 4.824399 1.981632 2.655334 3.636363 2.476871 0.971874 0.000000 4.747819 5.077308 4.678654 0.960937 3.202603 4.989669 2.686748 3.094460 4.517577 5.367980 1.701437 4.352581 2.685994 3.130328 0.000000 3.955840 4.411944 3.903333 1.564293 2.269771 4.930128 3.166309 3.661094 3.821775 4.656117 2.265930 3.844193 1.698836 2.230834 0.990347 0.000000 4.675064 4.820248 3.873502 5.106272 4.642438 0.961168 2.688953 3.279820 2.688124 3.167808 3.203113 1.703113 4.395967 3.720959 4.402260 4.267864 0.000000 4.784439 4.894561 4.120068 4.368173 4.485892 1.556890 1.700643 2.326346 3.172965 3.825210 2.284545 2.279082 4.190227 3.694742 3.656374 3.700302 0.989181 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:-2.7092,-.2888,1.1516;-2.6077,-.0816,2.0844;-2.3421,.4678,.6591;1.839,-2.7148,-.7929;-1.6642,-1.5245,-.0129;1.5392,2.8623,-.6064;2.6189,.2182,.5863;2.9088,.1003,1.4953;-1.4076,1.3128,-.7507;-1.8669,1.9129,-1.3452;2.2577,-.6561,.2997;-.5364,1.7305,-.5358;-1.0645,-1.5394,-.7785;-1.1054,-.6173,-1.0827;1.4827,-2.1052,-.141;.533,-1.9587,-.3808;1.0088,2.2708,-.0655;1.6114,1.5329,.2005; 1.6284330 1.1796367 0.8100553 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 342 RedAO= T EigKep= 4.58D-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 -458.846124051502 -458.859674795940 -0.013550744438 -458.859754989773 -0.000080193833 -458.859802939158 -0.000047949386 -458.859816353805 -0.000013414647 -458.859816448155 -0.000000094350 -458.859816488564 -0.000000040409 -458.859816490262 -0.000000001698 -458.859816490284 -0.000000000022 -458.859816490 9 4.573295420790e+02 -1.650215052125e+03 4.517668199032e+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. PT410.400S Fri Sep 30 02:38:16 2022 -19.13735 -19.12878 -19.12481 -19.12185 -19.12027 -19.11512 -1.03079 -1.02021 -1.01589 -1.00720 -1.00338 -0.99513 -0.55330 -0.54166 -0.53930 -0.53763 -0.53085 -0.51836 -0.43842 -0.43123 -0.40818 -0.39159 -0.38220 -0.36100 -0.33795 -0.32482 -0.32379 -0.32117 -0.31844 -0.30997 -0.00126 0.02863 0.03688 0.05053 0.06282 0.09112 0.10830 0.11460 0.12343 0.13174 0.13562 0.14466 0.15543 0.16355 0.17011 0.18488 0.18768 0.20081 0.20921 0.20969 0.21924 0.23157 0.23462 0.24355 0.24647 0.25568 0.26391 0.27832 0.28725 0.29585 0.30677 0.31402 0.33467 0.33934 0.38260 0.40620 0.46302 0.47154 0.47849 0.48105 0.48681 0.49324 0.53332 0.54277 0.55519 0.56701 0.57199 0.59040 0.59465 0.60044 0.61533 0.62464 0.65181 0.69348 0.70262 0.72271 0.74893 0.75667 0.77026 0.78846 0.79696 0.80489 0.81460 0.81622 0.83089 0.84249 0.84803 0.85746 0.86301 0.88779 0.89537 0.91540 0.92166 0.93006 0.93268 0.94718 0.96024 0.97549 1.00281 1.00647 1.01876 1.02145 1.03828 1.04972 1.06925 1.08986 1.10464 1.11090 1.11735 1.12542 1.13510 1.14008 1.15492 1.16775 1.17104 1.17454 1.17657 1.19200 1.20259 1.22449 1.25584 1.26821 1.28078 1.29006 1.31231 1.31861 1.33305 1.35536 1.36233 1.39407 1.42120 1.43854 1.46368 1.49107 1.52067 1.53720 1.54927 1.56760 1.58035 1.58318 1.59373 1.61519 1.64621 1.68983 1.72978 1.76606 1.78439 1.83254 1.85794 1.90875 1.93563 1.95733 1.98317 2.14075 2.18281 2.19166 2.22606 2.24863 2.67629 2.68305 2.69998 2.71771 2.73700 2.74312 2.76406 2.79455 2.83036 2.85188 2.87422 2.88451 3.05994 3.09250 3.10589 3.13261 3.14421 3.16497 3.18324 3.19996 3.25619 3.27800 3.29320 3.31025 3.32147 3.33938 3.34526 3.36270 3.37284 3.38980 3.39624 3.41054 3.42491 3.44250 3.46990 3.49570 3.51187 3.52086 3.54231 3.54509 3.55229 3.58786 3.75448 3.76947 3.79037 3.81493 3.85582 3.96388 3.98293 3.99285 4.00608 4.01580 4.03108 4.06411 4.08788 4.14748 4.16422 4.18784 4.22061 4.24426 4.27548 4.30201 4.31054 4.33395 4.34045 4.40283 4.62192 4.64003 4.64491 4.64888 4.65248 4.71287 4.80340 4.82413 4.83049 4.84703 4.88035 4.89281 5.03283 5.04984 5.09087 5.09411 5.10572 5.12124 5.13180 5.14592 5.16089 5.17854 5.19320 5.21049 5.23344 5.24378 5.25478 5.26792 5.26993 5.28264 5.29458 5.37636 5.38608 5.39122 5.41998 5.42847 5.43802 5.46698 5.47585 5.48069 5.49417 5.49984 5.52297 5.55399 5.57301 5.57437 5.58561 5.59241 5.60195 5.61301 5.61924 5.66290 5.69727 5.72887 5.73793 5.77997 5.78826 5.79976 5.82913 5.89883 6.92846 6.93899 6.95431 6.97869 6.98200 6.99102 7.00664 7.03170 7.04770 7.05758 7.07300 7.09762 14.34014 14.35846 14.37022 14.37467 14.37763 14.38080 14.39853 14.40072 14.40618 14.41545 14.42339 14.42765 14.44221 14.44680 14.45110 14.46376 14.47942 14.51220 14.64658 14.65502 14.65818 14.66604 14.66888 14.68694 15.04758 15.06103 15.06318 15.06896 15.08098 15.11094 49.97592 49.99502 50.00626 50.01492 50.02671 50.03633 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 -0.625097 0.229561 0.393427 0.231597 0.330703 0.228557 -0.712642 0.230260 -0.711179 0.238001 0.481008 0.482077 -0.676876 0.343632 -0.731110 0.495778 -0.712012 0.484317 -0.00000 1.2047 2.1581 -0.1080 2.4739 -41.8875 -35.8169 -32.7203 -5.0978 -0.0932 -3.4031 -5.0793 0.9913 4.0879 -5.0978 -0.0932 -3.4031 20.1154 11.7760 13.9849 11.8615 11.0365 4.2783 -0.7501 6.5138 -21.9655 8.4444 -968.5216 -535.4491 -128.1094 -38.7102 42.9481 -13.4676 -24.9409 -10.4369 -8.6716 -200.5395 -115.6539 -117.7226 -5.6543 -27.8534 -16.9978 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-109 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF47 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8598165 RMSD=6.604e-09 Dipole=0.5335987,0.087921,-0.809242 Quadrupole=4.7835734,-0.3960675,-4.3875059,-1.478708,1.3051079,2.7851674 PG=C01 [X(H12O6)] 0 -0.9822192373 -2.57727123 1.0077914689 0 -1.5984626571 -2.8891556674 0.3396808405 0 -0.1445731057 -2.3914096066 0.5455432595 0 -1.0881054758 2.9224287547 1.3148409922 0 -0.8514828986 -0.8041991642 1.9099559336 0 2.1738899619 0.4226693476 -2.4719060845 0 -0.4218909213 1.9733433493 -1.8105759611 0 -1.2243264946 1.9578431924 -2.3396749467 0 1.4524988361 -1.4424680152 0.1937961758 0 2.3059519626 -1.8673581763 0.3185232847 0 -0.714385191 2.1037743953 -0.8754094558 0 1.5046448302 -0.933878762 -0.6536967056 0 -0.2762968447 -0.0248227647 1.9980645428 0 0.5280782424 -0.3166589543 1.5372494273 0 -1.2198143935 2.1574952115 0.7483343458 0 -0.9056355123 1.3697900353 1.2598027609 0 1.4045232447 0.0161453264 -2.0636701245 0 0.7219474795 0.7293385736 -2.0010296628