Gaussian 16 GINC-CIBELES2-183 LAMSABHI Optimization 6Agua-solo CONF5 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:-1.1284,-1.2236,.9256;-1.6038,-1.5576,1.6878;-1.1089,-.2443,1.0115;-.2861,1.1558,-1.2553;-1.2422,-2.3725,-2.0465;1.9077,.63,1.0545;-.8238,1.4651,.9856;-1.346,2.0772,1.5058;1.7905,-.6782,-.0072;1.1237,-1.2421,.3987;.1217,1.574,1.2686;1.3201,-.2703,-.7679;-1.6691,-1.5623,-1.7638;-1.6122,-1.5627,-.7905;.1563,.5384,-1.8465;-.5094,-.157,-2.009;1.7387,1.4498,1.5862;2.2885,2.1283,1.1904; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212871/Gau-12609.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212871/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF5/ #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 CONF5 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 6 7 7 9 9 11 12 13 13 15 17 2 3 14 7 15 13 9 17 8 11 10 12 17 15 14 16 16 18 0.9583 0.9833 1.815 1.7332 0.9625 0.9584 1.6889 0.9916 0.9581 0.993 0.963 0.983 1.6525 1.781 0.975 1.8384 0.9763 0.9589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 9 3 3 8 6 6 10 5 5 14 1 4 4 12 13 6 6 11 1 1 1 6 7 7 7 9 9 9 13 13 13 14 15 15 15 16 17 17 17 3 14 14 17 8 11 11 10 12 12 14 16 16 13 12 16 16 15 11 18 18 106.7115 123.6831 105.8976 164.9263 122.1594 105.1014 107.1119 103.6929 101.4378 103.7572 105.5514 109.0171 95.5493 163.6152 102.686 104.2295 102.8836 162.2465 97.2338 105.4223 115.3726 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 A22 A23 A24 A25 A26 A27 1 7 9 1 7 9 3 11 12 3 11 12 7 17 15 7 17 15 9 10 1 9 10 1 -1 -1 -1 -2 -2 -2 170.2269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.1096 167.5588 177.1571 178.5899 173.2856 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 14 14 2 3 17 17 9 9 3 3 8 8 6 6 10 10 5 16 5 14 4 12 1 1 1 1 1 1 6 6 6 6 7 7 7 7 9 9 9 9 13 13 13 13 15 15 7 7 7 7 14 14 9 9 17 17 17 17 17 17 15 15 15 15 14 14 16 16 16 16 8 11 8 11 13 13 10 12 11 18 6 18 6 18 4 16 4 16 1 1 15 15 13 13 -19.7351 102.7366 116.2943 -121.234 173.1584 49.8508 -69.495 37.9036 12.2719 -106.6156 37.1876 146.1508 168.4308 -82.6061 -27.8315 -134.3416 77.011 -29.4991 102.9432 -8.5792 -97.4071 11.1593 -66.9768 39.9058 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 312 210 299.7529907313 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= 4.03D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 25 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00064 0.00330 0.00363 0.00725 0.01125 0.01352 0.01572 0.01655 0.02031 0.02305 0.03173 0.03479 0.03909 0.04282 0.04542 0.05078 0.05661 0.06308 0.06752 0.07126 0.07267 0.07629 0.08707 0.09075 0.09617 0.10765 0.11128 0.12480 0.13951 0.14031 0.16385 0.17266 0.19345 0.21154 0.25193 0.47742 0.49146 0.49655 0.50972 0.51869 0.52334 0.54024 0.55417 0.55766 0.55851 0.55924 0.59008 -7.23119102e-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.81732 1.85764 3.51891 3.38462 1.83086 1.81649 3.24595 1.87483 1.81691 1.87398 1.82969 1.85854 3.21563 3.44081 1.84360 3.57679 1.84271 1.81638 1.86061 2.19263 1.84252 2.84675 2.18854 1.84295 1.87608 1.83730 1.78724 1.79983 1.85949 2.13627 1.69746 2.78045 1.74955 1.82068 1.82356 2.75220 1.70691 1.86364 2.19217 2.91488 2.82917 2.87095 3.04751 3.13227 2.97037 -0.62546 1.59777 1.80138 -2.25857 2.70737 0.53657 -0.98555 0.89098 -0.05187 -2.33687 0.75019 2.72901 3.11866 -1.18571 -0.58308 -2.43139 1.26740 -0.58091 2.46453 0.24862 -2.00914 -0.00409 -1.03327 0.79583 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00003 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00066 -0.00031 -0.00002 -0.00001 0.00006 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00005 0.00004 -0.00010 -0.00000 0.00001 -0.00007 0.00019 0.00033 -0.00009 0.00026 0.00004 -0.00007 -0.00001 0.00010 -0.00009 0.00005 0.00059 0.00028 -0.00042 0.00023 0.00003 0.00043 -0.00023 0.00006 -0.00011 -0.00017 0.00009 0.00016 -0.00033 -0.00009 0.00011 0.00021 -0.00067 -0.00048 -0.00022 -0.00003 0.00064 0.00025 -0.00156 -0.00163 0.00178 0.00198 -0.00043 -0.00056 -0.00013 -0.00026 0.00030 0.00016 0.00027 0.00013 0.00078 -0.00003 -0.00096 -0.00042 0.00006 0.00045 -0.00000 0.00001 0.00018 -0.00006 -0.00000 0.00000 0.00027 -0.00003 -0.00000 0.00000 -0.00000 0.00002 0.00003 -0.00030 -0.00001 -0.00004 0.00000 0.00000 0.00001 0.00006 0.00003 0.00002 0.00001 -0.00016 -0.00002 0.00001 0.00001 0.00002 -0.00000 0.00003 -0.00001 -0.00000 0.00015 0.00000 0.00004 -0.00013 -0.00011 -0.00001 0.00000 0.00014 0.00019 0.00018 -0.00002 -0.00005 -0.00003 0.00017 -0.00004 0.00023 0.00002 0.00007 -0.00003 -0.00013 -0.00011 -0.00004 0.00001 0.00003 -0.00004 -0.00008 -0.00015 -0.00006 -0.00013 -0.00004 -0.00010 -0.00008 -0.00011 0.00003 0.00004 -0.00011 0.00007 0.00000 0.00002 -0.00048 -0.00037 -0.00002 -0.00001 0.00033 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00006 -0.00035 0.00003 -0.00014 0.00000 0.00001 -0.00006 0.00025 0.00036 -0.00007 0.00027 -0.00012 -0.00009 -0.00000 0.00011 -0.00007 0.00005 0.00062 0.00028 -0.00042 0.00038 0.00004 0.00047 -0.00036 -0.00005 -0.00012 -0.00017 0.00023 0.00035 -0.00015 -0.00011 0.00006 0.00018 -0.00050 -0.00052 0.00001 -0.00001 0.00071 0.00021 -0.00169 -0.00173 0.00173 0.00200 -0.00040 -0.00060 -0.00021 -0.00041 0.00024 0.00003 0.00023 0.00003 0.00070 -0.00014 -0.00093 -0.00038 -0.00005 0.00053 1.81732 1.85767 3.51843 3.38424 1.83084 1.81648 3.24628 1.87482 1.81691 1.87398 1.82968 1.85855 3.21569 3.44046 1.84363 3.57665 1.84271 1.81639 1.86055 2.19288 1.84287 2.84668 2.18881 1.84283 1.87598 1.83730 1.78734 1.79976 1.85955 2.13689 1.69774 2.78003 1.74993 1.82072 1.82403 2.75184 1.70686 1.86353 2.19201 2.91512 2.82951 2.87080 3.04740 3.13233 2.97055 -0.62596 1.59725 1.80139 -2.25858 2.70808 0.53678 -0.98724 0.88925 -0.05014 -2.33487 0.74980 2.72841 3.11845 -1.18612 -0.58285 -2.43136 1.26763 -0.58088 2.46523 0.24848 -2.01007 -0.00447 -1.03333 0.79636 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.001644 0.000341 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.485891e-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 6 7 7 9 9 11 12 13 13 15 17 2 3 14 7 15 13 9 17 8 11 10 12 17 15 14 16 16 18 0.9617 0.983 1.8621 1.7911 0.9689 0.9612 1.7177 0.9921 0.9615 0.9917 0.9682 0.9835 1.7016 1.8208 0.9756 1.8928 0.9751 0.9612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 9 3 3 8 6 6 10 5 5 14 1 4 4 12 13 6 6 11 1 1 1 6 7 7 7 9 9 9 13 13 13 14 15 15 15 16 17 17 17 3 14 14 17 8 11 11 10 12 12 14 16 16 13 12 16 16 15 11 18 18 106.6051 125.6283 105.5683 163.1069 125.394 105.5933 107.4913 105.2696 102.401 103.1225 106.5411 122.3995 97.2574 159.3083 100.2419 104.3173 104.4825 157.6896 97.7985 106.779 125.6023 -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 A22 A23 A24 A25 A26 1 7 9 1 7 3 11 12 3 11 7 17 15 7 17 9 10 1 9 10 -1 -1 -1 -2 -2 167.0105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 162.0992 164.4934 174.6096 179.4657 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2 2 14 14 2 3 17 17 9 9 3 3 8 8 6 6 10 10 5 16 5 14 4 1 1 1 1 1 1 6 6 6 6 7 7 7 7 9 9 9 9 13 13 13 13 15 7 7 7 7 14 14 9 9 17 17 17 17 17 17 15 15 15 15 14 14 16 16 16 8 11 8 11 13 13 10 12 11 18 6 18 6 18 4 16 4 16 1 1 15 15 13 -35.8364 91.5456 103.2118 -129.4063 155.1208 30.7429 -56.4679 51.0493 -2.9722 -133.8928 42.9828 156.3607 178.686 -67.9361 -33.4083 -139.3086 72.6167 -33.2836 141.207 14.2449 -115.1153 -0.2344 -59.2022 -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) -0.0152057720 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.1284,-1.2236,.9257;-1.6038,-1.5576,1.6877;-1.1089,-.2443,1.0115;-.2861,1.1558,-1.2553;-1.2422,-2.3724,-2.0465;1.9077,.63,1.0545;-.8238,1.4652,.9856;-1.346,2.0772,1.5058;1.7905,-.6782,-.0072;1.1237,-1.2421,.3987;.1217,1.574,1.2686;1.3201,-.2703,-.7679;-1.6691,-1.5623,-1.7638;-1.6122,-1.5627,-.7905;.1563,.5384,-1.8465;-.5094,-.157,-2.009;1.7387,1.4498,1.5862;2.2885,2.1283,1.1904; 0.000000 0.958294 0.000000 0.983257 1.557887 0.000000 3.335771 4.214269 2.788435 0.000000 3.188494 3.839194 3.728015 3.740117 0.000000 3.559582 4.185379 3.141053 3.228656 5.343476 0.000000 2.706607 3.199731 1.733236 2.325165 4.908747 2.857185 0.000000 3.358435 3.648431 2.385335 3.097753 5.694634 3.589580 0.958088 0.000000 3.112493 3.894524 3.103594 3.038604 4.028159 1.688893 3.523358 4.440618 0.000000 2.313004 3.033220 2.521020 3.236153 3.585195 2.133001 3.386214 4.282877 0.962989 0.000000 3.083379 3.600019 2.210613 2.590603 5.331502 2.031483 0.992953 1.569627 3.079784 3.113116 0.000000 3.126046 4.029460 3.011137 2.202525 3.552323 2.115898 3.268494 4.217697 0.982976 1.530950 2.997543 0.000000 2.764109 3.452190 3.123018 3.091786 0.958402 5.053969 4.176019 4.903109 3.979420 3.546586 4.715836 3.405332 0.000000 1.815000 2.478262 2.288821 3.060200 1.539539 4.538949 3.597779 4.311915 3.601977 3.000332 4.133478 3.204587 0.974987 0.000000 3.526995 4.470085 3.221972 0.962454 3.235522 3.389941 3.136883 3.982778 2.744751 3.024354 3.282912 1.780991 2.784157 2.942321 0.000000 3.183241 4.101864 3.080649 1.530182 2.333750 3.980869 3.420237 4.248005 3.093301 3.105064 3.760030 2.213714 1.838375 2.162609 0.976315 0.000000 3.975363 4.497409 3.362855 3.501443 6.057349 0.991637 2.631975 3.148909 2.658945 3.005799 1.652541 2.945480 5.648724 5.094347 3.888195 4.534495 0.000000 4.793823 5.383605 4.147705 3.681783 6.572676 1.551918 3.188744 3.648545 3.091752 3.652887 2.237911 3.244425 6.165257 5.723920 4.036946 4.825724 0.958850 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:.819,1.381,-1.0135;.8442,2.2282,-1.4607;.1935,1.4771,-.2609;.225,-.5872,1.6134;3.2682,-.6098,-.5607;-2.0743,-.6607,-.652;-.9412,1.3416,1.0422;-1.2942,2.1098,1.4929;-.6377,-1.3636,-1.1948;-.1633,-.6295,-1.5991;-1.7129,.8453,.6627;-.1611,-1.5118,-.348;2.8835,-.0618,.1251;2.2873,.5556,-.3374;.6683,-1.3451,1.2193;1.547,-1.0038,.9653;-2.7573,-.1328,-.1641;-3.2362,-.7681,.3712; 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0.000000 0.961684 0.000000 0.983023 1.559322 0.000000 3.226044 4.108491 2.658994 0.000000 3.342875 3.979014 3.848161 3.892980 0.000000 3.512958 4.072603 3.127430 3.205438 5.690751 0.000000 2.755030 3.277899 1.791063 2.072590 4.985585 2.864740 0.000000 3.455408 3.815735 2.475304 2.768929 5.680385 3.642600 0.961466 0.000000 2.971850 3.703198 3.007890 3.005678 4.366637 1.717683 3.461292 4.406980 0.000000 2.137314 2.811610 2.394764 3.150757 3.888099 2.182638 3.326625 4.261202 0.968231 0.000000 3.137039 3.636893 2.268520 2.441713 5.547278 2.082792 0.991665 1.575106 3.102891 3.145733 0.000000 3.037608 3.915417 2.955989 2.209368 3.877833 2.154828 3.199416 4.144671 0.983498 1.528766 3.017126 0.000000 2.796117 3.512961 3.112497 3.082640 0.961245 5.137366 4.107438 4.761135 4.024130 3.561862 4.738736 3.460321 0.000000 1.862125 2.545327 2.327320 3.066949 1.552337 4.609024 3.632365 4.316990 3.582151 2.945944 4.225381 3.214512 0.975592 0.000000 3.477565 4.426459 3.156425 0.968851 3.465035 3.413285 2.947987 3.713776 2.771780 3.019765 3.195298 1.820799 2.819291 2.978689 0.000000 3.210232 4.146879 3.080947 1.535184 2.540919 4.051694 3.300706 4.039916 3.148001 3.140109 3.742514 2.270291 1.892758 2.236258 0.975122 0.000000 3.933788 4.388105 3.352906 3.478793 6.367103 0.992119 2.662774 3.233077 2.682528 3.032500 1.701638 2.990256 5.715700 5.166837 3.905773 4.596156 0.000000 4.842488 5.338062 4.251183 3.923333 7.050358 1.568044 3.360350 3.840432 3.196786 3.745531 2.392445 3.435799 6.409640 5.946961 4.285951 5.093499 0.961188 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:.7783,1.2856,-1.0952;.7362,2.0956,-1.6119;.2078,1.4253,-.3069;.2166,-.4857,1.5419;3.5501,-.475,-.4688;-2.1366,-.6193,-.6306;-.8502,1.242,1.1266;-1.0919,1.947,1.7341;-.6723,-1.3056,-1.2098;-.1737,-.5645,-1.5836;-1.6907,.8393,.7878;-.1878,-1.5033,-.377;2.9146,-.052,.1153;2.3336,.4892,-.4516;.6439,-1.2972,1.2295;1.5504,-1.0198,1.0011;-2.7951,-.0575,-.1458;-3.4663,-.6525,.1998; 2.2723384 1.1512048 1.0994215 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 4.17D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 -2.77959987e-01 1.27325255e+00 -1.18667333e-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 0.002308207 -0.001469731 -0.003568108 -0.001306735 -0.001310568 0.002663374 -0.000410089 0.002244816 0.001182149 -0.002403612 0.003124952 0.002489254 0.000346274 -0.003897107 -0.001433903 0.001538623 -0.000928318 -0.000494517 -0.000236130 -0.002534409 -0.003699603 -0.002063124 0.002456006 0.001295032 0.002394801 0.000620246 0.000750216 -0.002969547 -0.003050283 0.001236989 0.000808480 0.001197116 0.001445405 -0.000649110 -0.000034727 -0.002102537 -0.000152292 0.003329332 -0.001914826 0.000088007 -0.001087738 0.002905655 0.003379348 -0.000477577 -0.000541547 -0.002403443 -0.000749018 -0.001240024 -0.001251150 -0.000016468 0.001166556 0.002981491 0.002583475 -0.000139565 0.003897107 0.001972680 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.842480237180 -458.842480648458 -0.000000411278 -458.842480648124 0.000000000334 -458.842480654490 -0.000000006366 -458.842480654670 -0.000000000179 -458.842480654677 -0.000000000007 -458.842480655 6 4.573769794397e+02 -1.685215306206e+03 4.691086107515e+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) PT4414.400S Fri Sep 30 02:26:54 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 -0.705034 0.300314 0.390981 0.274696 0.257705 0.397047 -0.731521 0.308140 -0.637750 0.284765 0.408568 0.368702 -0.632282 0.370596 -0.633304 0.379609 -0.669050 0.267818 -0.00000 -19.14961 -19.14843 -19.12896 -19.12849 -19.11194 -19.10779 -1.04490 -1.03302 -1.01848 -1.01698 -1.00338 -0.99080 -0.57223 -0.56164 -0.54339 -0.53747 -0.52002 -0.51623 -0.44719 -0.42240 -0.40749 -0.40338 -0.38841 -0.36728 -0.34804 -0.34340 -0.32882 -0.32394 -0.31121 -0.29998 -0.00757 0.02488 0.04209 0.04388 0.07833 0.09135 0.10923 0.11333 0.12638 0.13443 0.13673 0.15062 0.15769 0.16674 0.18985 0.19520 0.19862 0.20587 0.21232 0.22282 0.22875 0.23565 0.23711 0.24283 0.24876 0.25619 0.26214 0.27134 0.27826 0.29493 0.31395 0.34097 0.38604 0.39612 0.45132 0.46217 0.48765 0.49581 0.51983 0.53195 0.54463 0.55348 0.55857 0.58055 0.58911 0.60426 0.61676 0.63908 0.91067 0.92479 0.94538 0.95500 0.97125 0.98258 0.98716 0.99664 1.01102 1.01815 1.02976 1.04738 1.05336 1.05779 1.06978 1.08036 1.08717 1.11904 1.21658 1.22873 1.24332 1.25553 1.27340 1.29586 1.31467 1.33727 1.35397 1.36292 1.38643 1.38852 1.39544 1.41365 1.45306 1.46867 1.50103 1.55236 1.57690 1.57889 1.60549 1.61351 1.65176 1.68370 1.72156 1.74224 1.75156 1.78037 1.81567 1.83622 2.00574 2.01243 2.01670 2.03049 2.11580 2.13653 2.25380 2.26513 2.29584 2.30635 2.34045 2.40254 2.45799 2.46661 2.47838 2.49086 2.61814 2.63030 2.65600 2.67371 2.69494 2.77133 2.77391 2.79788 3.05794 3.06681 3.09627 3.10389 3.12098 3.12385 3.12948 3.13753 3.16607 3.17718 3.18906 3.20150 3.27768 3.30608 3.30876 3.33409 3.34706 3.37616 3.67080 3.67884 3.69431 3.70252 3.72507 3.76941 3.88536 3.89565 3.90490 3.91640 3.92230 3.92835 4.96116 4.98284 4.98762 5.00030 5.03449 5.05129 5.34178 5.36656 5.39212 5.41514 5.43958 5.45367 5.61146 5.63905 5.65433 5.65893 5.66576 5.68133 49.85549 49.86478 49.88759 49.90672 49.92389 49.96877 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 -0.683702 0.297425 0.372567 0.293337 0.264954 0.387384 -0.716913 0.312519 -0.618033 0.291733 0.389563 0.345972 -0.631694 0.356410 -0.623828 0.357133 -0.669767 0.274939 0.00000 -1.64628630e-01 1.36773698e+00 -1.57782746e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4184 3.4764 -0.4010 3.5244 -34.8274 -38.2029 -39.8503 -0.1781 -10.8520 0.3942 2.7994 -0.5760 -2.2234 -0.1781 -10.8520 0.3942 -3.4635 31.6322 -0.2049 -2.6460 -23.2767 -4.0089 -0.0757 22.2021 -0.7014 -2.0846 -659.9239 -287.3618 -257.5916 7.0389 -97.6755 -2.9811 -3.6927 -21.4904 3.7706 -168.7708 -174.4008 -86.2490 5.3524 -26.1095 -6.2893 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8424807 6.501E-9 1.253E-5 -3.0978688,7.1197532,-4.0218844,3.2038005,-3.0986798,3.2749839 C01 [X(H12O6)] -0.838015 0.0344719 1.1041942 -0.000005305 -0.000004596 -0.000008271 0.000005240 0.000003145 0.000003465 0.000011112 0.000010577 0.000008633 -0.000007158 0.000005127 -0.000012999 -0.000004238 -0.000001194 0.000002155 -0.000009912 0.000017601 0.000025308 -0.000015112 -0.000000657 -0.000006928 0.000003506 0.000003635 0.000002329 0.000002168 -0.000014274 -0.000009772 0.000002470 0.000002052 -0.000001636 0.000000299 -0.000014354 0.000001525 -0.000010287 0.000010089 -0.000023042 0.000017382 0.000006176 0.000006236 -0.000007924 -0.000008068 -0.000002668 0.000015880 -0.000021759 0.000051459 -0.000009910 0.000007990 -0.000030186 0.000010915 -0.000002183 -0.000000750 0.000000874 0.000000692 -0.000004859 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:-.9981,-1.2685,.9241;-1.3742,-1.6271,1.7332;-1.0488,-.2897,1.0005;-.3353,1.125,-1.1349;-1.5742,-2.4201,-2.1608;1.9259,.6714,1.0913;-.812,1.4793,.8508;-1.4003,2.1519,1.2057;1.7731,-.6717,.0315;1.0781,-1.2239,.4183;.0954,1.658,1.2087;1.3317,-.2734,-.7519;-1.7186,-1.5575,-1.7621;-1.5655,-1.6649,-.8046;.1148,.5839,-1.8006;-.5358,-.1046,-2.0318;1.7303,1.4728,1.6426;2.4309,2.1073,1.4681; Gaussian 16 GINC-CIBELES2-183 LAMSABHI Optimization 6Agua-solo CONF5 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:-.9981,-1.2685,.9241;-1.3742,-1.6271,1.7332;-1.0488,-.2897,1.0005;-.3353,1.125,-1.1349;-1.5742,-2.4201,-2.1608;1.9259,.6714,1.0913;-.812,1.4793,.8508;-1.4003,2.1519,1.2057;1.7731,-.6717,.0315;1.0781,-1.2239,.4183;.0954,1.658,1.2087;1.3317,-.2734,-.7519;-1.7186,-1.5575,-1.7621;-1.5655,-1.6649,-.8046;.1148,.5839,-1.8006;-.5358,-.1046,-2.0318;1.7303,1.4728,1.6426;2.4309,2.1073,1.4681; Optimization 6Agua-solo CONF5 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/CONF5/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 6 7 7 9 9 11 12 13 13 15 17 2 3 14 7 15 13 9 17 8 11 10 12 17 15 14 16 16 18 0.9617 0.983 1.8621 1.7911 0.9689 0.9612 1.7177 0.9921 0.9615 0.9917 0.9682 0.9835 1.7016 1.8208 0.9756 1.8928 0.9751 0.9612 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 9 3 3 8 6 6 10 5 5 14 1 4 4 12 13 6 6 11 1 1 1 6 7 7 7 9 9 9 13 13 13 14 15 15 15 16 17 17 17 3 14 14 17 8 11 11 10 12 12 14 16 16 13 12 16 16 15 11 18 18 106.6051 125.6283 105.5683 163.1069 125.394 105.5933 107.4913 105.2696 102.401 103.1225 106.5411 122.3995 97.2574 159.3083 100.2419 104.3173 104.4825 157.6896 97.7985 106.779 125.6023 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 1 7 9 1 7 9 3 11 12 3 11 12 7 17 15 7 17 15 9 10 1 9 10 1 -1 -1 -1 -2 -2 -2 167.0105 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 162.0992 164.4934 174.6096 179.4657 170.1894 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 14 14 2 3 17 17 9 9 3 3 8 8 6 6 10 10 5 16 5 14 4 12 1 1 1 1 1 1 6 6 6 6 7 7 7 7 9 9 9 9 13 13 13 13 15 15 7 7 7 7 14 14 9 9 17 17 17 17 17 17 15 15 15 15 14 14 16 16 16 16 8 11 8 11 13 13 10 12 11 18 6 18 6 18 4 16 4 16 1 1 15 15 13 13 -35.8364 91.5456 103.2118 -129.4063 155.1208 30.7429 -56.4679 51.0493 -2.9722 -133.8928 42.9828 156.3607 178.686 -67.9361 -33.4083 -139.3086 72.6167 -33.2836 141.207 14.2449 -115.1153 -0.2344 -59.2022 45.5979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00040 0.00045 0.00067 0.00188 0.00321 0.00323 0.00434 0.00516 0.00774 0.00809 0.00920 0.01021 0.01271 0.01424 0.01483 0.01542 0.01643 0.01756 0.01896 0.02076 0.02218 0.02320 0.02667 0.02787 0.02921 0.03577 0.04161 0.05389 0.06137 0.06916 0.07699 0.08069 0.09540 0.10325 0.11219 0.15344 0.42426 0.43648 0.45924 0.46328 0.48558 0.49045 0.50619 0.51143 0.54167 0.54239 0.54263 0.54275 Angle between quadratic step and forces= 63.75 degrees. 1 2 0.00066105 0.00000091 0.00000123 0.00000031 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.81732 1.85764 3.51891 3.38462 1.83086 1.81649 3.24595 1.87483 1.81691 1.87398 1.82969 1.85854 3.21563 3.44081 1.84360 3.57679 1.84271 1.81638 1.86061 2.19263 1.84252 2.84675 2.18854 1.84295 1.87608 1.83730 1.78724 1.79983 1.85949 2.13627 1.69746 2.78045 1.74955 1.82068 1.82356 2.75220 1.70691 1.86364 2.19217 2.91488 2.82917 2.87095 3.04751 3.13227 2.97037 -0.62546 1.59777 1.80138 -2.25857 2.70737 0.53657 -0.98555 0.89098 -0.05187 -2.33687 0.75019 2.72901 3.11866 -1.18571 -0.58308 -2.43139 1.26740 -0.58091 2.46453 0.24862 -2.00914 -0.00409 -1.03327 0.79583 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00003 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00023 -0.00023 -0.00002 -0.00001 0.00080 -0.00007 0.00000 0.00001 -0.00002 0.00009 0.00016 -0.00169 -0.00002 0.00022 -0.00001 0.00002 -0.00007 0.00075 0.00012 0.00018 0.00014 -0.00058 -0.00011 -0.00004 -0.00015 -0.00008 0.00006 0.00175 0.00064 -0.00035 0.00116 0.00011 0.00082 -0.00164 -0.00031 -0.00020 -0.00087 0.00046 0.00076 0.00031 -0.00011 0.00003 0.00032 0.00011 -0.00062 0.00096 0.00023 0.00107 0.00041 -0.00302 -0.00317 0.00289 0.00412 -0.00055 -0.00133 -0.00092 -0.00170 -0.00013 -0.00073 -0.00015 -0.00075 0.00180 -0.00047 -0.00208 -0.00076 -0.00029 0.00129 -0.00000 0.00002 0.00023 -0.00023 -0.00002 -0.00001 0.00080 -0.00007 0.00000 0.00001 -0.00002 0.00009 0.00016 -0.00169 -0.00002 0.00022 -0.00001 0.00002 -0.00007 0.00075 0.00012 0.00018 0.00014 -0.00058 -0.00011 -0.00004 -0.00015 -0.00008 0.00006 0.00175 0.00064 -0.00035 0.00116 0.00011 0.00082 -0.00164 -0.00031 -0.00020 -0.00087 0.00046 0.00076 0.00031 -0.00011 0.00002 0.00032 0.00011 -0.00062 0.00096 0.00023 0.00107 0.00041 -0.00302 -0.00317 0.00289 0.00412 -0.00055 -0.00133 -0.00092 -0.00170 -0.00013 -0.00073 -0.00015 -0.00075 0.00180 -0.00047 -0.00208 -0.00076 -0.00029 0.00129 1.81732 1.85766 3.51914 3.38439 1.83085 1.81648 3.24675 1.87476 1.81691 1.87399 1.82967 1.85863 3.21579 3.43913 1.84359 3.57702 1.84270 1.81640 1.86054 2.19338 1.84264 2.84693 2.18868 1.84237 1.87597 1.83726 1.78708 1.79975 1.85955 2.13803 1.69810 2.78011 1.75072 1.82079 1.82438 2.75057 1.70659 1.86344 2.19130 2.91535 2.82992 2.87126 3.04740 3.13229 2.97069 -0.62536 1.59715 1.80234 -2.25833 2.70844 0.53698 -0.98857 0.88781 -0.04899 -2.33275 0.74964 2.72768 3.11774 -1.18741 -0.58321 -2.43212 1.26725 -0.58166 2.46633 0.24815 -2.01122 -0.00485 -1.03356 0.79712 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.002844 0.000661 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.131234e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 299.9024207152 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) -0.0151853548 0.000000 0.961684 0.000000 0.983023 1.559322 0.000000 3.226044 4.108491 2.658994 0.000000 3.342875 3.979014 3.848161 3.892980 0.000000 3.512958 4.072603 3.127430 3.205438 5.690751 0.000000 2.755030 3.277899 1.791063 2.072590 4.985585 2.864740 0.000000 3.455408 3.815735 2.475304 2.768929 5.680385 3.642600 0.961466 0.000000 2.971850 3.703198 3.007890 3.005678 4.366637 1.717683 3.461292 4.406980 0.000000 2.137314 2.811610 2.394764 3.150757 3.888099 2.182638 3.326625 4.261202 0.968231 0.000000 3.137039 3.636893 2.268520 2.441713 5.547278 2.082792 0.991665 1.575106 3.102891 3.145733 0.000000 3.037608 3.915417 2.955989 2.209368 3.877833 2.154828 3.199416 4.144671 0.983498 1.528766 3.017126 0.000000 2.796117 3.512961 3.112497 3.082640 0.961245 5.137366 4.107438 4.761135 4.024130 3.561862 4.738736 3.460321 0.000000 1.862125 2.545327 2.327320 3.066949 1.552337 4.609024 3.632365 4.316990 3.582151 2.945944 4.225381 3.214512 0.975592 0.000000 3.477565 4.426459 3.156425 0.968851 3.465035 3.413285 2.947987 3.713776 2.771780 3.019765 3.195298 1.820799 2.819291 2.978689 0.000000 3.210232 4.146879 3.080947 1.535184 2.540919 4.051694 3.300706 4.039916 3.148001 3.140109 3.742514 2.270291 1.892758 2.236258 0.975122 0.000000 3.933788 4.388105 3.352906 3.478793 6.367103 0.992119 2.662774 3.233077 2.682528 3.032500 1.701638 2.990256 5.715700 5.166837 3.905773 4.596156 0.000000 4.842488 5.338062 4.251183 3.923333 7.050358 1.568044 3.360350 3.840432 3.196786 3.745531 2.392445 3.435799 6.409640 5.946961 4.285951 5.093499 0.961188 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:.7783,1.2856,-1.0952;.7362,2.0956,-1.6119;.2078,1.4253,-.3069;.2166,-.4857,1.5419;3.5501,-.475,-.4688;-2.1366,-.6193,-.6306;-.8502,1.242,1.1266;-1.0919,1.947,1.7341;-.6723,-1.3056,-1.2098;-.1737,-.5645,-1.5836;-1.6907,.8393,.7878;-.1878,-1.5033,-.377;2.9146,-.052,.1153;2.3336,.4892,-.4516;.6439,-1.2972,1.2295;1.5504,-1.0198,1.0011;-2.7951,-.0575,-.1458;-3.4663,-.6525,.1998; 2.2723384 1.1512048 1.0994215 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= 4.17D-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 -458.842480654671 -458.842480655 1 4.573769795384e+02 -1.685215326462e+03 4.691086309088e+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. 5463 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929590. 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= 2.66D+01 1.16D+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= 1.54D+00 2.63D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.38D-02 1.65D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.72D-05 9.65D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.65D-08 2.33D-05. 30 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 3.02D-11 5.84D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 1.81D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 303 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 57.633 0.018 49.770 -1.220 0.255 49.681 63.779 -0.366 59.639 -2.361 0.225 59.598 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1288.600S Fri Sep 30 02:29:43 2022 -19.14961 -19.14843 -19.12896 -19.12849 -19.11194 -19.10779 -1.04490 -1.03302 -1.01848 -1.01698 -1.00338 -0.99080 -0.57224 -0.56164 -0.54339 -0.53747 -0.52002 -0.51623 -0.44719 -0.42240 -0.40749 -0.40338 -0.38841 -0.36728 -0.34804 -0.34340 -0.32882 -0.32394 -0.31121 -0.29998 -0.00757 0.02488 0.04209 0.04388 0.07833 0.09135 0.10923 0.11333 0.12638 0.13443 0.13673 0.15062 0.15769 0.16674 0.18985 0.19520 0.19862 0.20587 0.21232 0.22282 0.22875 0.23565 0.23711 0.24283 0.24876 0.25619 0.26214 0.27134 0.27826 0.29493 0.31395 0.34097 0.38604 0.39612 0.45132 0.46217 0.48765 0.49581 0.51983 0.53195 0.54463 0.55348 0.55857 0.58055 0.58911 0.60426 0.61676 0.63908 0.91067 0.92479 0.94538 0.95500 0.97125 0.98258 0.98716 0.99664 1.01102 1.01815 1.02976 1.04738 1.05336 1.05779 1.06978 1.08036 1.08717 1.11904 1.21658 1.22873 1.24332 1.25553 1.27340 1.29586 1.31467 1.33727 1.35397 1.36292 1.38643 1.38852 1.39544 1.41365 1.45306 1.46867 1.50103 1.55236 1.57690 1.57889 1.60549 1.61351 1.65176 1.68370 1.72156 1.74224 1.75156 1.78037 1.81567 1.83622 2.00574 2.01243 2.01670 2.03049 2.11580 2.13653 2.25380 2.26513 2.29584 2.30635 2.34045 2.40254 2.45799 2.46661 2.47838 2.49086 2.61814 2.63030 2.65600 2.67371 2.69494 2.77133 2.77391 2.79788 3.05794 3.06681 3.09627 3.10389 3.12098 3.12385 3.12948 3.13753 3.16607 3.17718 3.18906 3.20150 3.27768 3.30608 3.30876 3.33409 3.34706 3.37616 3.67080 3.67884 3.69431 3.70252 3.72507 3.76941 3.88536 3.89565 3.90490 3.91640 3.92230 3.92835 4.96116 4.98284 4.98762 5.00030 5.03449 5.05129 5.34178 5.36656 5.39212 5.41514 5.43958 5.45367 5.61146 5.63905 5.65433 5.65893 5.66576 5.68133 49.85549 49.86478 49.88759 49.90672 49.92389 49.96877 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 -0.683702 0.297425 0.372567 0.293337 0.264955 0.387384 -0.716913 0.312519 -0.618033 0.291733 0.389563 0.345972 -0.631694 0.356410 -0.623827 0.357133 -0.669767 0.274939 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.013710 -0.014832 0.019672 -0.010329 0.026642 -0.007443 0.00000 -1.64628799e-01 1.36773675e+00 -1.57782772e-01 5.76331853e+01 1.78908241e-02 4.97695489e+01 -1.22019084e+00 2.55089922e-01 4.96814116e+01 -4.0472 0.0001 0.0009 0.0012 2.3965 3.5997 51.1464 55.9368 80.1890 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 51.1410 55.9353 80.1890 108.6363 130.6297 139.7589 205.9900 211.8509 222.7517 232.7021 237.8625 271.1946 275.3518 286.7989 297.4961 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Gaussian 16 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:-.9981,-1.2685,.9241;-1.3742,-1.6271,1.7332;-1.0488,-.2897,1.0005;-.3353,1.125,-1.1349;-1.5742,-2.4201,-2.1608;1.9259,.6714,1.0913;-.812,1.4793,.8508;-1.4003,2.1519,1.2057;1.7731,-.6717,.0315;1.0781,-1.2239,.4183;.0954,1.658,1.2087;1.3317,-.2734,-.7519;-1.7186,-1.5575,-1.7621;-1.5655,-1.6649,-.8046;.1148,.5839,-1.8006;-.5358,-.1046,-2.0318;1.7303,1.4728,1.6426;2.4309,2.1073,1.4681; 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 CONF5 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 30 299.9024207152 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) -0.0151853548 0.000000 0.961684 0.000000 0.983023 1.559322 0.000000 3.226044 4.108491 2.658994 0.000000 3.342875 3.979014 3.848161 3.892980 0.000000 3.512958 4.072603 3.127430 3.205438 5.690751 0.000000 2.755030 3.277899 1.791063 2.072590 4.985585 2.864740 0.000000 3.455408 3.815735 2.475304 2.768929 5.680385 3.642600 0.961466 0.000000 2.971850 3.703198 3.007890 3.005678 4.366637 1.717683 3.461292 4.406980 0.000000 2.137314 2.811610 2.394764 3.150757 3.888099 2.182638 3.326625 4.261202 0.968231 0.000000 3.137039 3.636893 2.268520 2.441713 5.547278 2.082792 0.991665 1.575106 3.102891 3.145733 0.000000 3.037608 3.915417 2.955989 2.209368 3.877833 2.154828 3.199416 4.144671 0.983498 1.528766 3.017126 0.000000 2.796117 3.512961 3.112497 3.082640 0.961245 5.137366 4.107438 4.761135 4.024130 3.561862 4.738736 3.460321 0.000000 1.862125 2.545327 2.327320 3.066949 1.552337 4.609024 3.632365 4.316990 3.582151 2.945944 4.225381 3.214512 0.975592 0.000000 3.477565 4.426459 3.156425 0.968851 3.465035 3.413285 2.947987 3.713776 2.771780 3.019765 3.195298 1.820799 2.819291 2.978689 0.000000 3.210232 4.146879 3.080947 1.535184 2.540919 4.051694 3.300706 4.039916 3.148001 3.140109 3.742514 2.270291 1.892758 2.236258 0.975122 0.000000 3.933788 4.388105 3.352906 3.478793 6.367103 0.992119 2.662774 3.233077 2.682528 3.032500 1.701638 2.990256 5.715700 5.166837 3.905773 4.596156 0.000000 4.842488 5.338062 4.251183 3.923333 7.050358 1.568044 3.360350 3.840432 3.196786 3.745531 2.392445 3.435799 6.409640 5.946961 4.285951 5.093499 0.961188 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:.7783,1.2856,-1.0952;.7362,2.0956,-1.6119;.2078,1.4253,-.3069;.2166,-.4857,1.5419;3.5501,-.475,-.4688;-2.1366,-.6193,-.6306;-.8502,1.242,1.1266;-1.0919,1.947,1.7341;-.6723,-1.3056,-1.2098;-.1737,-.5645,-1.5836;-1.6907,.8393,.7878;-.1878,-1.5033,-.377;2.9146,-.052,.1153;2.3336,.4892,-.4516;.6439,-1.2972,1.2295;1.5504,-1.0198,1.0011;-2.7951,-.0575,-.1458;-3.4663,-.6525,.1998; 2.2723384 1.1512048 1.0994215 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= 4.17D-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 -458.842480654675 -458.842480655 1 4.573769795465e+02 -1.685215326028e+03 4.691086304667e+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. PT28.900S Fri Sep 30 02:29:47 2022 -19.14961 -19.14843 -19.12896 -19.12849 -19.11194 -19.10779 -1.04490 -1.03302 -1.01848 -1.01698 -1.00338 -0.99080 -0.57223 -0.56164 -0.54339 -0.53747 -0.52002 -0.51623 -0.44719 -0.42240 -0.40749 -0.40338 -0.38841 -0.36728 -0.34804 -0.34340 -0.32882 -0.32394 -0.31121 -0.29998 -0.00757 0.02488 0.04209 0.04388 0.07833 0.09135 0.10923 0.11333 0.12638 0.13443 0.13673 0.15062 0.15769 0.16674 0.18985 0.19520 0.19862 0.20587 0.21232 0.22282 0.22875 0.23565 0.23711 0.24283 0.24876 0.25619 0.26214 0.27134 0.27826 0.29493 0.31395 0.34097 0.38604 0.39612 0.45132 0.46217 0.48765 0.49581 0.51983 0.53195 0.54463 0.55348 0.55857 0.58055 0.58911 0.60426 0.61676 0.63908 0.91067 0.92479 0.94538 0.95500 0.97125 0.98258 0.98716 0.99664 1.01102 1.01815 1.02976 1.04738 1.05336 1.05779 1.06978 1.08036 1.08717 1.11904 1.21658 1.22873 1.24332 1.25553 1.27340 1.29586 1.31467 1.33727 1.35397 1.36292 1.38643 1.38852 1.39544 1.41365 1.45306 1.46867 1.50103 1.55236 1.57690 1.57889 1.60549 1.61351 1.65176 1.68370 1.72156 1.74224 1.75156 1.78037 1.81567 1.83622 2.00574 2.01243 2.01670 2.03049 2.11580 2.13653 2.25380 2.26513 2.29584 2.30635 2.34045 2.40254 2.45799 2.46661 2.47838 2.49086 2.61814 2.63030 2.65600 2.67371 2.69494 2.77133 2.77391 2.79788 3.05794 3.06681 3.09627 3.10389 3.12098 3.12385 3.12948 3.13753 3.16607 3.17718 3.18906 3.20150 3.27768 3.30608 3.30876 3.33409 3.34706 3.37616 3.67080 3.67884 3.69431 3.70252 3.72507 3.76941 3.88536 3.89565 3.90490 3.91640 3.92230 3.92835 4.96116 4.98284 4.98762 5.00030 5.03449 5.05129 5.34178 5.36656 5.39212 5.41514 5.43958 5.45367 5.61146 5.63905 5.65433 5.65893 5.66576 5.68133 49.85549 49.86478 49.88759 49.90672 49.92389 49.96877 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 -0.683702 0.297425 0.372567 0.293337 0.264954 0.387384 -0.716913 0.312518 -0.618033 0.291733 0.389562 0.345971 -0.631694 0.356410 -0.623828 0.357133 -0.669767 0.274939 0.00000 -0.4184 3.4764 -0.4010 3.5244 -34.8274 -38.2029 -39.8503 -0.1781 -10.8520 0.3942 2.7994 -0.5760 -2.2234 -0.1781 -10.8520 0.3942 -3.4635 31.6322 -0.2049 -2.6460 -23.2767 -4.0089 -0.0757 22.2021 -0.7014 -2.0846 -659.9240 -287.3618 -257.5916 7.0389 -97.6755 -2.9810 -3.6927 -21.4904 3.7706 -168.7708 -174.4008 -86.2490 5.3524 -26.1095 -6.2893 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-183 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8424807 RMSD=2.250e-09 Dipole=-0.838015,0.0344718,1.1041942 Quadrupole=-3.0978679,7.1197523,-4.0218844,3.2038,-3.0986798,3.2749836 PG=C01 [X(H12O6)] 0 -0.9980619002 -1.2684805013 0.9240762801 0 -1.3741597217 -1.6271489201 1.7332384624 0 -1.0487630723 -0.2897429573 1.0004711138 0 -0.3353464368 1.1250280756 -1.1348768205 0 -1.5741975253 -2.420104303 -2.1608290675 0 1.9259142357 0.6714375417 1.0912831443 0 -0.8120206203 1.4792843888 0.8508007626 0 -1.4003147479 2.1518566587 1.2057290609 0 1.7730587423 -0.6716945024 0.031534804 0 1.0780625862 -1.2238525323 0.4182818302 0 0.0953707081 1.6580196995 1.2087028084 0 1.3317084561 -0.2733993575 -0.7519440493 0 -1.7186331876 -1.5574667727 -1.7620980064 0 -1.5655357877 -1.6649054577 -0.8046026421 0 0.1148363549 0.5838675023 -1.8005745958 0 -0.535812327 -0.1046382819 -2.0318301791 0 1.7303097754 1.4727717837 1.6425569097 0 2.4308842764 2.1073197667 1.4681242012 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:-.9981,-1.2685,.9241;-1.3742,-1.6271,1.7332;-1.0488,-.2897,1.0005;-.3353,1.125,-1.1349;-1.5742,-2.4201,-2.1608;1.9259,.6714,1.0913;-.812,1.4793,.8508;-1.4003,2.1519,1.2057;1.7731,-.6717,.0315;1.0781,-1.2239,.4183;.0954,1.658,1.2087;1.3317,-.2734,-.7519;-1.7186,-1.5575,-1.7621;-1.5655,-1.6649,-.8046;.1148,.5839,-1.8006;-.5358,-.1046,-2.0318;1.7303,1.4728,1.6426;2.4309,2.1073,1.4681; 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 CONF5 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 30 299.9024207152 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) -0.0151853548 0.000000 0.961684 0.000000 0.983023 1.559322 0.000000 3.226044 4.108491 2.658994 0.000000 3.342875 3.979014 3.848161 3.892980 0.000000 3.512958 4.072603 3.127430 3.205438 5.690751 0.000000 2.755030 3.277899 1.791063 2.072590 4.985585 2.864740 0.000000 3.455408 3.815735 2.475304 2.768929 5.680385 3.642600 0.961466 0.000000 2.971850 3.703198 3.007890 3.005678 4.366637 1.717683 3.461292 4.406980 0.000000 2.137314 2.811610 2.394764 3.150757 3.888099 2.182638 3.326625 4.261202 0.968231 0.000000 3.137039 3.636893 2.268520 2.441713 5.547278 2.082792 0.991665 1.575106 3.102891 3.145733 0.000000 3.037608 3.915417 2.955989 2.209368 3.877833 2.154828 3.199416 4.144671 0.983498 1.528766 3.017126 0.000000 2.796117 3.512961 3.112497 3.082640 0.961245 5.137366 4.107438 4.761135 4.024130 3.561862 4.738736 3.460321 0.000000 1.862125 2.545327 2.327320 3.066949 1.552337 4.609024 3.632365 4.316990 3.582151 2.945944 4.225381 3.214512 0.975592 0.000000 3.477565 4.426459 3.156425 0.968851 3.465035 3.413285 2.947987 3.713776 2.771780 3.019765 3.195298 1.820799 2.819291 2.978689 0.000000 3.210232 4.146879 3.080947 1.535184 2.540919 4.051694 3.300706 4.039916 3.148001 3.140109 3.742514 2.270291 1.892758 2.236258 0.975122 0.000000 3.933788 4.388105 3.352906 3.478793 6.367103 0.992119 2.662774 3.233077 2.682528 3.032500 1.701638 2.990256 5.715700 5.166837 3.905773 4.596156 0.000000 4.842488 5.338062 4.251183 3.923333 7.050358 1.568044 3.360350 3.840432 3.196786 3.745531 2.392445 3.435799 6.409640 5.946961 4.285951 5.093499 0.961188 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:.7783,1.2856,-1.0952;.7362,2.0956,-1.6119;.2078,1.4253,-.3069;.2166,-.4857,1.5419;3.5501,-.475,-.4688;-2.1366,-.6193,-.6306;-.8502,1.242,1.1266;-1.0919,1.947,1.7341;-.6723,-1.3056,-1.2098;-.1737,-.5645,-1.5836;-1.6907,.8393,.7878;-.1878,-1.5033,-.377;2.9146,-.052,.1153;2.3336,.4892,-.4516;.6439,-1.2972,1.2295;1.5504,-1.0198,1.0011;-2.7951,-.0575,-.1458;-3.4663,-.6525,.1998; 2.2723384 1.1512048 1.0994215 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= 4.17D-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 -458.842480654675 -458.842480655 1 4.573769795465e+02 -1.685215326028e+03 4.691086304667e+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 7.1498 173.41 0.0248 0.000 30 31 0.70004 -458.579731387 2 Singlet-A 7.4323 166.82 0.0344 0.000 29 31 0.69694 3 Singlet-A 7.7073 160.87 0.0333 0.000 28 31 0.64536 28 32 -0.18432 28 33 -0.11363 30 32 0.12360 4 Singlet-A 7.8262 158.42 0.0455 0.000 26 31 0.10085 27 31 0.65018 27 32 0.15179 5 Singlet-A 8.0407 154.20 0.0438 0.000 25 32 -0.12704 26 31 0.63234 27 31 -0.11997 30 32 -0.17833 6 Singlet-A 8.0931 153.20 0.0076 0.000 26 31 0.18483 28 31 -0.11205 30 32 0.65063 7 Singlet-A 8.1605 151.93 0.0823 0.000 25 31 0.63648 26 31 -0.10195 26 32 -0.15553 29 32 -0.12029 8 Singlet-A 8.3754 148.03 0.0093 0.000 25 31 0.14426 27 31 0.12282 28 31 0.11616 28 33 0.10377 29 32 0.58395 29 34 0.10102 30 33 -0.23429 9 Singlet-A 8.4678 146.42 0.0148 0.000 28 31 -0.12863 28 32 -0.33619 28 33 -0.21800 29 32 0.24969 29 33 -0.13261 30 32 -0.10528 30 33 0.39959 30 34 0.19365 10 Singlet-A 8.5730 144.62 0.0097 0.000 27 32 0.13348 27 34 0.12681 28 32 0.18503 28 33 0.10610 29 32 0.19963 29 33 0.11373 29 34 -0.18117 30 33 0.39367 30 34 -0.38042 11 Singlet-A 8.5964 144.23 0.0084 0.000 24 31 0.11357 28 31 0.12591 28 32 0.37253 28 33 0.18495 30 33 0.27444 30 34 0.42595 12 Singlet-A 8.6740 142.94 0.0267 0.000 27 31 -0.13240 27 32 0.39503 27 33 -0.17539 27 34 0.26197 29 32 0.11327 29 33 0.10850 29 34 -0.22623 30 33 -0.13672 30 34 0.31711 13 Singlet-A 8.8249 140.49 0.0132 0.000 24 31 -0.16148 27 31 -0.10269 27 32 0.37932 29 33 -0.28812 29 34 0.44264 14 Singlet-A 8.8818 139.59 0.0146 0.000 24 31 -0.41451 29 33 0.50103 29 34 0.16995 15 Singlet-A 8.9381 138.71 0.0243 0.000 24 31 0.49215 28 32 -0.13156 29 33 0.29802 29 34 0.34953 16 Singlet-A 9.0130 137.56 0.0038 0.000 25 31 0.16706 25 32 -0.20632 26 32 0.43933 26 34 -0.11278 27 32 0.19894 27 33 0.13815 27 34 -0.33177 17 Singlet-A 9.0203 137.45 0.0153 0.000 26 32 0.10290 28 32 -0.35291 28 33 0.51015 28 34 0.24796 18 Singlet-A 9.1286 135.82 0.0199 0.000 24 31 -0.10369 25 31 0.10425 26 32 0.41561 26 34 -0.11561 27 32 -0.27082 27 33 -0.17217 27 34 0.36263 29 34 0.13023 19 Singlet-A 9.1888 134.93 0.0059 0.000 25 32 0.58036 25 34 -0.17466 26 31 0.14951 26 32 0.10399 26 33 -0.13992 27 32 0.11021 27 34 -0.15623 20 Singlet-A 9.3491 132.62 0.0602 0.000 23 31 0.10380 30 33 -0.10071 30 35 0.65406 PT1300.900S Fri Sep 30 02:32:40 2022 -19.14961 -19.14843 -19.12896 -19.12849 -19.11194 -19.10779 -1.04490 -1.03302 -1.01848 -1.01698 -1.00338 -0.99080 -0.57223 -0.56164 -0.54339 -0.53747 -0.52002 -0.51623 -0.44719 -0.42240 -0.40749 -0.40338 -0.38841 -0.36728 -0.34804 -0.34340 -0.32882 -0.32394 -0.31121 -0.29998 -0.00757 0.02488 0.04209 0.04388 0.07833 0.09135 0.10923 0.11333 0.12638 0.13443 0.13673 0.15062 0.15769 0.16674 0.18985 0.19520 0.19862 0.20587 0.21232 0.22282 0.22875 0.23565 0.23711 0.24283 0.24876 0.25619 0.26214 0.27134 0.27826 0.29493 0.31395 0.34097 0.38604 0.39612 0.45132 0.46217 0.48765 0.49581 0.51983 0.53195 0.54463 0.55348 0.55857 0.58055 0.58911 0.60426 0.61676 0.63908 0.91067 0.92479 0.94538 0.95500 0.97125 0.98258 0.98716 0.99664 1.01102 1.01815 1.02976 1.04738 1.05336 1.05779 1.06978 1.08036 1.08717 1.11904 1.21658 1.22873 1.24332 1.25553 1.27340 1.29586 1.31467 1.33727 1.35397 1.36292 1.38643 1.38852 1.39544 1.41365 1.45306 1.46867 1.50103 1.55236 1.57690 1.57889 1.60549 1.61351 1.65176 1.68370 1.72156 1.74224 1.75156 1.78037 1.81567 1.83622 2.00574 2.01243 2.01670 2.03049 2.11580 2.13653 2.25380 2.26513 2.29584 2.30635 2.34045 2.40254 2.45799 2.46661 2.47838 2.49086 2.61814 2.63030 2.65600 2.67371 2.69494 2.77133 2.77391 2.79788 3.05794 3.06681 3.09627 3.10389 3.12098 3.12385 3.12948 3.13753 3.16607 3.17718 3.18906 3.20150 3.27768 3.30608 3.30876 3.33409 3.34706 3.37616 3.67080 3.67884 3.69431 3.70252 3.72507 3.76941 3.88536 3.89565 3.90490 3.91640 3.92230 3.92835 4.96116 4.98284 4.98762 5.00030 5.03449 5.05129 5.34178 5.36656 5.39212 5.41514 5.43958 5.45367 5.61146 5.63905 5.65433 5.65893 5.66576 5.68133 49.85549 49.86478 49.88759 49.90672 49.92389 49.96877 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 -0.683702 0.297425 0.372567 0.293337 0.264954 0.387384 -0.716913 0.312518 -0.618033 0.291733 0.389562 0.345971 -0.631694 0.356410 -0.623828 0.357133 -0.669767 0.274939 0.00000 -0.4184 3.4764 -0.4010 3.5244 -34.8274 -38.2029 -39.8503 -0.1781 -10.8520 0.3942 2.7994 -0.5760 -2.2234 -0.1781 -10.8520 0.3942 -3.4635 31.6322 -0.2049 -2.6460 -23.2767 -4.0089 -0.0757 22.2021 -0.7014 -2.0846 -659.9240 -287.3618 -257.5916 7.0389 -97.6755 -2.9810 -3.6927 -21.4904 3.7706 -168.7708 -174.4008 -86.2490 5.3524 -26.1095 -6.2893 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-183 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8424807 RMSD=2.250e-09 PG=C01 [X(H12O6)] 0 -0.9980619002 -1.2684805013 0.9240762801 0 -1.3741597217 -1.6271489201 1.7332384624 0 -1.0487630723 -0.2897429573 1.0004711138 0 -0.3353464368 1.1250280756 -1.1348768205 0 -1.5741975253 -2.420104303 -2.1608290675 0 1.9259142357 0.6714375417 1.0912831443 0 -0.8120206203 1.4792843888 0.8508007626 0 -1.4003147479 2.1518566587 1.2057290609 0 1.7730587423 -0.6716945024 0.031534804 0 1.0780625862 -1.2238525323 0.4182818302 0 0.0953707081 1.6580196995 1.2087028084 0 1.3317084561 -0.2733993575 -0.7519440493 0 -1.7186331876 -1.5574667727 -1.7620980064 0 -1.5655357877 -1.6649054577 -0.8046026421 0 0.1148363549 0.5838675023 -1.8005745958 0 -0.535812327 -0.1046382819 -2.0318301791 0 1.7303097754 1.4727717837 1.6425569097 0 2.4308842764 2.1073197667 1.4681242012 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:-.9981,-1.2685,.9241;-1.3742,-1.6271,1.7332;-1.0488,-.2897,1.0005;-.3353,1.125,-1.1349;-1.5742,-2.4201,-2.1608;1.9259,.6714,1.0913;-.812,1.4793,.8508;-1.4003,2.1519,1.2057;1.7731,-.6717,.0315;1.0781,-1.2239,.4183;.0954,1.658,1.2087;1.3317,-.2734,-.7519;-1.7186,-1.5575,-1.7621;-1.5655,-1.6649,-.8046;.1148,.5839,-1.8006;-.5358,-.1046,-2.0318;1.7303,1.4728,1.6426;2.4309,2.1073,1.4681; 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 CONF5 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 30 299.9024207152 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) -0.0151853548 0.000000 0.961684 0.000000 0.983023 1.559322 0.000000 3.226044 4.108491 2.658994 0.000000 3.342875 3.979014 3.848161 3.892980 0.000000 3.512958 4.072603 3.127430 3.205438 5.690751 0.000000 2.755030 3.277899 1.791063 2.072590 4.985585 2.864740 0.000000 3.455408 3.815735 2.475304 2.768929 5.680385 3.642600 0.961466 0.000000 2.971850 3.703198 3.007890 3.005678 4.366637 1.717683 3.461292 4.406980 0.000000 2.137314 2.811610 2.394764 3.150757 3.888099 2.182638 3.326625 4.261202 0.968231 0.000000 3.137039 3.636893 2.268520 2.441713 5.547278 2.082792 0.991665 1.575106 3.102891 3.145733 0.000000 3.037608 3.915417 2.955989 2.209368 3.877833 2.154828 3.199416 4.144671 0.983498 1.528766 3.017126 0.000000 2.796117 3.512961 3.112497 3.082640 0.961245 5.137366 4.107438 4.761135 4.024130 3.561862 4.738736 3.460321 0.000000 1.862125 2.545327 2.327320 3.066949 1.552337 4.609024 3.632365 4.316990 3.582151 2.945944 4.225381 3.214512 0.975592 0.000000 3.477565 4.426459 3.156425 0.968851 3.465035 3.413285 2.947987 3.713776 2.771780 3.019765 3.195298 1.820799 2.819291 2.978689 0.000000 3.210232 4.146879 3.080947 1.535184 2.540919 4.051694 3.300706 4.039916 3.148001 3.140109 3.742514 2.270291 1.892758 2.236258 0.975122 0.000000 3.933788 4.388105 3.352906 3.478793 6.367103 0.992119 2.662774 3.233077 2.682528 3.032500 1.701638 2.990256 5.715700 5.166837 3.905773 4.596156 0.000000 4.842488 5.338062 4.251183 3.923333 7.050358 1.568044 3.360350 3.840432 3.196786 3.745531 2.392445 3.435799 6.409640 5.946961 4.285951 5.093499 0.961188 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:.7783,1.2856,-1.0952;.7362,2.0956,-1.6119;.2078,1.4253,-.3069;.2166,-.4857,1.5419;3.5501,-.475,-.4688;-2.1366,-.6193,-.6306;-.8502,1.242,1.1266;-1.0919,1.947,1.7341;-.6723,-1.3056,-1.2098;-.1737,-.5645,-1.5836;-1.6907,.8393,.7878;-.1878,-1.5033,-.377;2.9146,-.052,.1153;2.3336,.4892,-.4516;.6439,-1.2972,1.2295;1.5504,-1.0198,1.0011;-2.7951,-.0575,-.1458;-3.4663,-.6525,.1998; 2.2723384 1.1512048 1.0994215 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 342 RedAO= T EigKep= 2.54D-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 -458.847300709083 -458.861874163673 -0.014573454590 -458.861979115805 -0.000104952132 -458.862040371862 -0.000061256057 -458.862053880880 -0.000013509018 -458.862054054022 -0.000000173142 -458.862054075566 -0.000000021544 -458.862054079630 -0.000000004064 -458.862054079674 -0.000000000044 -458.862054080 9 4.573226989393e+02 -1.685288087198e+03 4.692160988187e+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. PT484.900S Fri Sep 30 02:33:46 2022 -19.14723 -19.14611 -19.12785 -19.12770 -19.11142 -19.10777 -1.04170 -1.02987 -1.01604 -1.01446 -1.00135 -0.98889 -0.56891 -0.55844 -0.54091 -0.53477 -0.51828 -0.51450 -0.44569 -0.42111 -0.40690 -0.40346 -0.38848 -0.36784 -0.34652 -0.34179 -0.32810 -0.32375 -0.31108 -0.30045 -0.00752 0.02427 0.04157 0.04344 0.07743 0.09068 0.10950 0.11349 0.12575 0.13388 0.13664 0.14985 0.15776 0.16476 0.18904 0.19275 0.19689 0.20191 0.20881 0.21894 0.22314 0.23070 0.23535 0.24050 0.24280 0.25312 0.26012 0.26730 0.27649 0.28993 0.31031 0.33286 0.37739 0.38392 0.42874 0.44360 0.46197 0.47204 0.48902 0.50045 0.50681 0.51784 0.52433 0.53075 0.54832 0.56737 0.57069 0.58805 0.59221 0.61071 0.61805 0.63160 0.68349 0.69742 0.70123 0.71900 0.73739 0.74254 0.77002 0.77384 0.78401 0.81287 0.81722 0.82741 0.84450 0.85668 0.86124 0.86956 0.87409 0.90502 0.91228 0.92151 0.93283 0.94498 0.94783 0.95305 0.98113 0.98355 1.00662 1.00841 1.02537 1.03306 1.03873 1.04900 1.06917 1.08651 1.09086 1.09517 1.11188 1.12590 1.13045 1.15958 1.17200 1.18724 1.19604 1.20173 1.21249 1.23189 1.26258 1.26336 1.28514 1.30157 1.31954 1.32522 1.33860 1.34320 1.36616 1.39422 1.41156 1.43028 1.45964 1.48343 1.49536 1.50676 1.52827 1.54197 1.55429 1.55986 1.59165 1.61903 1.62435 1.67464 1.69970 1.74307 1.77963 1.81497 1.84679 1.86699 1.89106 1.94063 1.95852 2.01698 2.04616 2.13925 2.15376 2.16942 2.22356 2.29150 2.63572 2.67240 2.69744 2.72526 2.72943 2.75424 2.77088 2.81829 2.85301 2.88565 2.92820 2.96196 3.08609 3.10742 3.12064 3.12352 3.16867 3.19927 3.21982 3.23249 3.26237 3.29314 3.29974 3.33351 3.35207 3.35486 3.37318 3.38546 3.40019 3.42347 3.43391 3.44500 3.45346 3.46678 3.47315 3.49472 3.51729 3.52011 3.52915 3.53759 3.54673 3.61157 3.75872 3.80479 3.81424 3.84535 3.85547 3.93075 3.99576 4.01776 4.02505 4.04035 4.09709 4.10927 4.12569 4.15429 4.17428 4.20225 4.24120 4.27996 4.31134 4.34327 4.34818 4.34996 4.39107 4.41109 4.61524 4.62412 4.63086 4.64125 4.70051 4.72076 4.79037 4.81591 4.83143 4.84281 4.86154 4.87509 5.03878 5.04758 5.05807 5.07349 5.08829 5.11486 5.13702 5.14856 5.17479 5.19194 5.22084 5.22665 5.24310 5.26387 5.27310 5.28903 5.29774 5.30713 5.31575 5.33022 5.34398 5.37257 5.38642 5.39950 5.41928 5.43094 5.44816 5.46449 5.46970 5.47533 5.50697 5.55609 5.56515 5.57824 5.59344 5.60275 5.61990 5.63411 5.65983 5.68749 5.70221 5.74808 5.77244 5.77429 5.77656 5.79613 5.81443 5.87613 6.90528 6.94529 6.95148 6.98349 6.99716 7.01949 7.01993 7.03828 7.05659 7.06399 7.07804 7.13603 14.33641 14.34496 14.35291 14.35479 14.37240 14.38551 14.39265 14.40250 14.40871 14.42052 14.42352 14.43570 14.45000 14.45790 14.46517 14.47288 14.48092 14.49282 14.65791 14.65942 14.66806 14.67718 14.69474 14.70559 15.03612 15.04973 15.05447 15.07056 15.09624 15.10834 49.97666 49.99171 50.00805 50.02358 50.05731 50.06289 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 -0.637627 0.258115 0.385230 0.259072 0.228105 0.448851 -0.665956 0.261627 -0.620647 0.258387 0.428869 0.352938 -0.627739 0.381877 -0.590015 0.346190 -0.695585 0.228309 -0.00000 -0.4087 3.2662 -0.3615 3.3114 -34.6076 -37.8304 -39.4731 -0.2478 -10.2112 0.3628 2.6961 -0.5267 -2.1694 -0.2478 -10.2112 0.3628 -3.4179 29.5662 -0.5302 -2.7008 -22.4514 -3.3328 -0.0073 21.3482 -0.4986 -2.0923 -655.8969 -284.8555 -256.2541 4.5738 -91.9457 -2.8690 -3.8512 -20.6453 3.7573 -168.5711 -173.7891 -84.5012 5.1206 -24.8615 -5.6456 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-183 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8620541 RMSD=6.181e-09 Dipole=-0.7858885,0.0408041,1.0382907 Quadrupole=-2.9544605,6.6784601,-3.7239996,3.0275156,-2.9162739,3.1397741 PG=C01 [X(H12O6)] 0 -0.9980619002 -1.2684805013 0.9240762801 0 -1.3741597217 -1.6271489201 1.7332384624 0 -1.0487630723 -0.2897429573 1.0004711138 0 -0.3353464368 1.1250280756 -1.1348768205 0 -1.5741975253 -2.420104303 -2.1608290675 0 1.9259142357 0.6714375417 1.0912831443 0 -0.8120206203 1.4792843888 0.8508007626 0 -1.4003147479 2.1518566587 1.2057290609 0 1.7730587423 -0.6716945024 0.031534804 0 1.0780625862 -1.2238525323 0.4182818302 0 0.0953707081 1.6580196995 1.2087028084 0 1.3317084561 -0.2733993575 -0.7519440493 0 -1.7186331876 -1.5574667727 -1.7620980064 0 -1.5655357877 -1.6649054577 -0.8046026421 0 0.1148363549 0.5838675023 -1.8005745958 0 -0.535812327 -0.1046382819 -2.0318301791 0 1.7303097754 1.4727717837 1.6425569097 0 2.4308842764 2.1073197667 1.4681242012