Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF10 water EM64L-G16RevC.01 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 15 15 25 25 170 (5D, 7F) 6-311+G(d,p) 39 39 C1[X(H10O5)] C1[X(H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 79.997 0 1 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.4614,.8211,2.0821;-.8348,-.0073,1.6956;.0761,.5255,2.823;-1.1533,-1.4865,.0975;-.5829,-1.6089,-1.502;.0675,-.8832,-1.659;1.1933,.3646,-1.9318;2.0571,-.0579,-1.9563;-1.3379,-1.3844,-2.0541;1.2085,.9194,-1.1154;-1.4947,-1.4139,1.0209;-1.085,-2.1462,1.4911;1.2321,1.8822,.2852;.8179,2.7121,.0296;.6128,1.4868,.9445; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070876/Gau-111130.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070876/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 5H2O-solo/ CONF10 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 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 (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 1 1 1 2 4 4 5 5 6 7 7 10 11 13 13 2 3 15 11 5 11 6 9 7 8 10 13 12 14 15 0.9875 0.9619 1.7003 1.6938 1.7025 0.9871 0.9871 0.9619 1.7026 0.9618 0.9872 1.6998 0.9619 0.962 0.9873 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 2 2 3 4 4 6 6 6 8 2 2 4 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 6 9 9 8 10 10 4 12 12 14 15 15 104.7752 107.7882 106.421 108.5045 105.0402 104.7289 106.0239 106.8313 104.7192 107.3985 105.7596 104.7166 105.296 108.3433 104.6457 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 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 5 7 1 1 5 5 7 1 2 4 6 10 15 2 4 6 10 15 11 11 7 13 13 11 11 7 13 13 7 13 1 4 5 7 13 1 4 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.9279 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 180.2882 180.1294 180.174 180.3556 180.9045 179.4 179.8465 180.2715 179.5397 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 3 15 15 2 2 3 3 4 4 9 9 6 6 9 9 6 6 8 8 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 13 4 12 4 12 10 14 10 14 8 10 8 10 2 12 2 12 14 15 14 15 -117.5637 -6.0265 -4.27 107.2672 2.5088 114.3975 114.5654 -133.5459 107.1537 -4.1251 -141.0111 107.7102 4.8897 -107.4334 -106.6104 141.0665 -109.8657 1.6281 137.8504 -110.6558 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 175 A 170 A 260 175 206.2284329116 15 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= 170 RedAO= T EigKep= 4.92D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 30 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00148 0.00185 0.00502 0.00611 0.00684 0.01299 0.01701 0.01977 0.02340 0.02646 0.02878 0.03379 0.04083 0.04362 0.04763 0.05664 0.06088 0.06392 0.06736 0.07449 0.07830 0.08484 0.09109 0.09233 0.11498 0.13729 0.14423 0.16556 0.47347 0.50230 0.50693 0.52259 0.53492 0.55179 0.55525 0.58281 0.62518 0.79771 -1.29944470e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.86325 1.82371 3.31203 3.32035 3.31230 1.86367 1.86373 1.82367 3.31283 1.82376 1.86374 3.31272 1.82362 1.82364 1.86360 1.83757 1.90737 1.92462 1.90370 1.92766 1.83762 1.92739 1.89727 1.83808 1.90490 1.93625 1.83783 1.93178 1.90006 1.83860 3.11843 3.11855 3.12020 3.12226 3.12261 3.20863 3.12075 3.12366 3.16330 3.17242 -2.03034 -0.00399 0.05203 2.07838 -0.10585 1.97136 1.89829 -2.30768 1.82117 -0.18125 -2.39178 1.88898 0.06285 -2.01994 -1.94209 2.25830 -1.81634 0.19035 2.39877 -1.87772 -0.00006 -0.00008 0.00001 -0.00000 0.00002 -0.00006 -0.00005 0.00002 0.00001 -0.00007 -0.00012 -0.00001 0.00002 0.00010 0.00008 0.00005 -0.00006 -0.00002 0.00004 -0.00002 -0.00003 0.00008 -0.00007 -0.00003 -0.00008 0.00004 -0.00002 0.00003 0.00000 -0.00003 0.00004 0.00003 0.00005 -0.00003 0.00006 0.00001 0.00005 0.00003 -0.00005 -0.00005 0.00003 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00000 0.00002 -0.00003 -0.00001 -0.00005 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00005 0.00004 0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00000 0.00004 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00005 -0.00000 0.00004 -0.00001 0.00005 -0.00001 0.00001 0.00001 0.00007 0.00001 0.00006 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00003 -0.00003 0.00007 -0.00002 0.00003 0.00031 0.00037 0.00036 0.00042 -0.00041 -0.00033 -0.00040 -0.00032 -0.00015 -0.00019 -0.00013 -0.00017 -0.00006 -0.00017 -0.00007 -0.00018 0.00028 0.00032 0.00024 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00000 0.00004 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00005 -0.00000 0.00004 -0.00001 0.00005 -0.00001 0.00001 0.00001 0.00007 0.00001 0.00006 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00003 -0.00003 0.00007 -0.00002 0.00003 0.00031 0.00037 0.00036 0.00042 -0.00041 -0.00033 -0.00040 -0.00032 -0.00015 -0.00019 -0.00013 -0.00017 -0.00006 -0.00017 -0.00007 -0.00018 0.00028 0.00032 0.00024 0.00028 1.86325 1.82371 3.31201 3.32039 3.31229 1.86367 1.86374 1.82367 3.31286 1.82376 1.86374 3.31276 1.82362 1.82364 1.86360 1.83756 1.90738 1.92468 1.90370 1.92769 1.83761 1.92744 1.89726 1.83809 1.90491 1.93632 1.83784 1.93185 1.90004 1.83862 3.11841 3.11854 3.12019 3.12223 3.12262 3.20866 3.12073 3.12372 3.16329 3.17245 -2.03003 -0.00361 0.05239 2.07881 -0.10626 1.97103 1.89789 -2.30800 1.82102 -0.18144 -2.39191 1.88881 0.06279 -2.02011 -1.94216 2.25813 -1.81606 0.19068 2.39901 -1.87744 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000045 0.000703 0.000211 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.016833e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 4 5 5 6 7 7 10 11 13 13 2 3 15 11 5 11 6 9 7 8 10 13 12 14 15 0.986 0.9651 1.7526 1.7571 1.7528 0.9862 0.9862 0.965 1.7531 0.9651 0.9862 1.753 0.965 0.965 0.9862 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 4 4 6 6 6 8 2 2 4 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 6 9 9 8 10 10 4 12 12 14 15 15 105.2851 109.2844 110.2729 109.0741 110.4465 105.2879 110.4312 108.7054 105.3143 109.1425 110.9388 105.3 110.683 108.8652 105.3442 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 5 5 7 1 1 5 5 7 2 4 6 10 15 2 4 6 10 11 11 7 13 13 11 11 7 13 7 13 1 4 5 7 13 1 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.6799 178.7745 178.8921 178.9123 183.8411 178.8061 178.9723 181.244 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3 3 15 15 2 2 3 3 4 4 9 9 6 6 9 9 6 6 8 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 4 12 4 12 10 14 10 14 8 10 8 10 2 12 2 12 14 15 14 -116.3299 -0.2284 2.9812 119.0827 -6.0647 112.9508 108.764 -132.2205 104.3453 -10.385 -137.0391 108.2306 3.6012 -115.7339 -111.2736 129.3913 -104.0687 10.9064 137.4396 -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) -0.0099869140 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.4614,.8211,2.0821;-.8348,-.0073,1.6956;.0761,.5255,2.823;-1.1533,-1.4865,.0975;-.5829,-1.6089,-1.502;.0675,-.8832,-1.659;1.1933,.3646,-1.9318;2.0571,-.0579,-1.9563;-1.3379,-1.3844,-2.0541;1.2085,.9194,-1.1154;-1.4947,-1.4139,1.0209;-1.085,-2.1462,1.4911;1.2321,1.8823,.2852;.8179,2.7121,.0297;.6128,1.4868,.9445; 0.000000 0.987510 0.000000 0.961890 1.544311 0.000000 3.121302 2.200742 3.603936 0.000000 4.331884 3.585076 4.867830 1.702535 0.000000 4.144908 3.582542 4.698238 2.222544 0.987085 0.000000 4.365502 4.172454 4.886964 3.612635 2.689665 1.702583 0.000000 4.839799 4.658512 5.206396 4.070098 3.095427 2.174403 0.961846 0.000000 4.768709 4.026086 5.425271 2.161893 0.961888 1.543490 3.079100 3.646244 0.000000 3.608608 3.596593 4.116883 3.582947 3.122613 2.201510 0.987176 1.543428 3.559857 0.000000 2.681232 1.693800 3.078358 0.987122 2.689615 3.147017 4.371060 4.828763 3.079100 4.161087 0.000000 3.089222 2.163177 3.203186 1.543428 3.082119 3.584264 4.817791 5.110623 3.634964 4.631626 0.961936 0.000000 2.687488 3.135556 3.101237 4.132045 4.321596 3.575451 2.686972 3.077163 4.769472 1.699806 4.340576 4.801222 0.000000 3.069970 3.591912 3.624120 4.638777 4.793629 4.042353 3.082044 3.626597 5.076455 2.162764 4.832568 5.418486 0.962003 0.000000 1.700259 2.211772 2.177333 3.560488 4.122917 3.562691 3.141617 3.589838 4.587009 2.218171 3.586206 4.047226 0.987261 1.542856 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.8126,1.3868,-.0941;-1.8432,.4007,-.0513;-2.2145,1.6807,.7289;-.9602,-1.6148,-.0161;.6453,-2.18,-.0538;1.2521,-1.4026,-.0124;2.3017,-.0641,.0637;2.6821,-.0749,.947;.7639,-2.5358,-.9396;1.7356,.7444,.0443;-1.8929,-1.2917,-.0045;-2.2195,-1.5193,.8712;.7655,2.1396,.0029;.9293,2.5373,-.8576;-.1807,1.8593,-.0277; 2.1254448 2.0853791 1.0707470 -19.12150 -19.12126 -19.12124 -19.12116 -19.12086 -1.02653 -1.01593 -1.01557 -0.99763 -0.99739 -0.53321 -0.53205 -0.53173 -0.52955 -0.52801 -0.43226 -0.42822 -0.39628 -0.39160 -0.37429 -0.32570 -0.32420 -0.32167 -0.32053 -0.31907 0.01284 0.05194 0.05293 0.08800 0.09387 0.11089 0.12703 0.13493 0.13687 0.14615 0.15412 0.17160 0.17278 0.18482 0.19886 0.20214 0.21710 0.22477 0.22693 0.23862 0.25704 0.26833 0.28971 0.30127 0.30535 0.31726 0.33966 0.36894 0.37122 0.41694 0.47100 0.49484 0.49867 0.54358 0.54766 0.57945 0.57964 0.61306 0.64865 0.65333 0.87881 0.93947 0.94429 0.96388 0.96723 0.98052 1.01703 1.01887 1.02401 1.02491 1.09302 1.09867 1.10452 1.10610 1.11744 1.20571 1.23336 1.26510 1.28846 1.29042 1.31071 1.31436 1.33346 1.35570 1.36926 1.40171 1.41112 1.43103 1.44343 1.46193 1.57246 1.59804 1.61007 1.62561 1.63400 1.69950 1.75489 1.76832 1.78560 1.81219 2.01752 2.02408 2.02774 2.03613 2.05063 2.27880 2.32792 2.33300 2.38108 2.38195 2.59540 2.59792 2.60330 2.63478 2.64572 2.70960 2.71367 2.78158 2.79939 2.80322 3.07468 3.07687 3.10369 3.10912 3.11347 3.11628 3.12801 3.16113 3.17003 3.18860 3.29629 3.30030 3.31946 3.33397 3.35407 3.62753 3.66469 3.71033 3.73368 3.75675 3.89359 3.90556 3.90852 3.92725 3.93355 4.98178 4.99168 4.99416 5.00458 5.01335 5.39507 5.39909 5.40791 5.41260 5.41455 5.66127 5.66797 5.67205 5.67585 5.68254 49.86565 49.87405 49.92181 49.92226 49.94235 1-A. -0.1549 0.1904 1.8587 1.8749 -35.5816 -35.9920 -28.0383 -0.3159 -6.8559 0.1653 -2.3776 -2.7880 5.1657 -0.3159 -6.8559 0.1653 -3.8777 3.3083 2.0292 -0.8347 2.4870 32.9464 2.2169 -1.8368 -16.1596 -2.0594 -585.7824 -578.9901 -33.5351 -5.9145 -11.1046 -0.4328 3.3506 -7.0813 0.3362 -189.5778 -78.2578 -76.9757 -2.2678 -48.8665 1.2335 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.3747,.8002,2.1559;-.7648,-.0242,1.7812;.178,.5087,2.8913;-1.2004,-1.5131,.111;-.6271,-1.6222,-1.5418;.0485,-.9203,-1.6956;1.2655,.3209,-1.9232;2.1481,-.0695,-1.9281;-1.3419,-1.4272,-2.1601;1.2517,.9241,-1.1431;-1.5268,-1.4217,1.0371;-1.2624,-2.2362,1.4819;1.1766,1.9959,.2421;.7391,2.8238,.0091;.6057,1.5844,.933; 0.000000 0.985992 0.000000 0.965064 1.550879 0.000000 3.196082 2.279543 3.703773 0.000000 4.427746 3.689862 4.984130 1.752796 0.000000 4.239519 3.681398 4.806109 2.274821 0.986246 0.000000 4.422580 4.238354 4.939397 3.685328 2.739077 1.753077 0.000000 4.878491 4.716502 5.238503 4.177741 3.203316 2.277256 0.965093 0.000000 4.952268 4.223222 5.619159 2.277150 0.965043 1.551095 3.147987 3.751873 0.000000 3.680237 3.676565 4.195479 3.677707 3.189438 2.270446 0.986247 1.551408 3.645494 0.000000 2.741470 1.757056 3.173430 0.986212 2.738705 3.193824 4.426776 4.911702 3.202593 4.239805 0.000000 3.234546 2.287011 3.405273 1.551173 3.150158 3.680561 4.952128 5.287127 3.731662 4.816558 0.965018 0.000000 2.738413 3.196632 3.198030 4.240299 4.418816 3.678509 2.738996 3.149467 4.881659 1.753014 4.429418 5.039503 0.000000 3.153471 3.676010 3.739259 4.751929 4.902934 4.171523 3.205589 3.756251 5.206417 2.280210 4.920864 5.637309 0.965030 0.000000 1.752649 2.277146 2.274918 3.678662 4.234035 3.673408 3.192162 3.646935 4.736083 2.272351 3.687139 4.288213 0.986175 1.551608 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.0833,-2.3252,-.0042;.7425,-1.7873,.0264;-.0952,-2.8204,.824;1.9277,.1587,-.0425;1.4246,1.837,-.0927;.4426,1.8816,-.0129;-1.3015,1.9232,.1599;-1.5452,2.2084,1.0491;1.6278,2.2242,-.953;-1.6496,1.0042,.0766;2.1893,-.7921,-.035;2.7191,-.9042,.7638;-2.2368,-.6369,-.1107;-2.64,-.7577,-.979;-1.4683,-1.2547,-.0917; 2.0223364 2.0186983 1.0309244 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 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= 170 RedAO= T EigKep= 6.56D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 -6.09316378e-02 7.49052015e-02 7.31279321e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 -0.000797820 0.002525886 -0.000049666 -0.001011118 -0.001100752 -0.000588359 0.001694218 -0.000484877 0.003180630 0.000514928 -0.000276502 -0.001592202 0.000299022 -0.002282678 0.000957590 0.001177886 0.001231459 -0.000465745 -0.001480440 0.000110247 -0.001906100 0.003302548 -0.001434001 -0.000902266 -0.002871786 0.000003215 -0.002522300 0.000261539 0.001050836 0.001313455 -0.002287013 0.000779356 0.000367092 0.000685982 -0.002788725 0.002153249 0.002218523 -0.000341325 -0.000281226 -0.000691782 0.003478678 -0.000871700 -0.001014688 -0.000470819 0.001207549 0.003478678 0.001578890 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.395376736249 -382.395377636952 -0.000000900703 -382.395377643368 -0.000000006416 -382.395377645468 -0.000000002100 -382.395377645813 -0.000000000345 -382.395377645814 -0.000000000001 -382.395377646 6 3.810726612939e+02 -1.309995150195e+03 3.438623730149e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7492.100S Sat Apr 22 01:33:58 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.773210 0.458751 0.316404 0.445171 -0.766044 0.449706 -0.764708 0.315948 0.316134 0.448659 -0.759941 0.313501 -0.765294 0.315823 0.449101 -0.00000 -19.12270 -19.12269 -19.12261 -19.12257 -19.12250 -1.02303 -1.01386 -1.01378 -0.99842 -0.99834 -0.53346 -0.53109 -0.53076 -0.53053 -0.52906 -0.42962 -0.42593 -0.39437 -0.39030 -0.37198 -0.32619 -0.32424 -0.32286 -0.32225 -0.31999 0.01207 0.05060 0.05113 0.08609 0.09088 0.11076 0.12551 0.13317 0.13479 0.14511 0.15390 0.16773 0.17050 0.18574 0.19856 0.20070 0.21384 0.22463 0.22752 0.24003 0.24712 0.26395 0.28100 0.28981 0.29276 0.30970 0.32935 0.35610 0.35827 0.39589 0.47928 0.49682 0.49785 0.53516 0.53628 0.58728 0.58805 0.59641 0.63912 0.64175 0.88587 0.94533 0.95067 0.96554 0.96958 0.98554 1.01546 1.01794 1.02181 1.02446 1.08317 1.08872 1.09289 1.09605 1.11599 1.22820 1.23826 1.26633 1.28488 1.28890 1.29643 1.29968 1.32000 1.33837 1.35179 1.37965 1.38918 1.40637 1.41813 1.44324 1.54928 1.59501 1.60131 1.61893 1.62537 1.69861 1.74993 1.75561 1.77928 1.79942 2.01987 2.02489 2.02659 2.03236 2.04462 2.26638 2.29975 2.30170 2.34516 2.34794 2.56076 2.56201 2.56815 2.57935 2.58410 2.69475 2.69620 2.73435 2.76310 2.76687 3.07524 3.08157 3.09857 3.10776 3.11123 3.11750 3.12760 3.15611 3.16198 3.18022 3.29157 3.29500 3.31344 3.32263 3.34151 3.63785 3.67781 3.70118 3.72365 3.73721 3.88452 3.89306 3.89606 3.91284 3.91390 4.97853 4.98713 4.99020 4.99162 4.99942 5.37807 5.38787 5.38908 5.40517 5.40780 5.65180 5.65493 5.65639 5.65937 5.66677 49.85710 49.86415 49.90723 49.90794 49.92347 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.759659 0.443720 0.318877 0.434791 -0.754526 0.436676 -0.755212 0.317929 0.318241 0.437394 -0.756118 0.318193 -0.757013 0.318670 0.438036 -0.00000 6.36240234e-02 -5.18367024e-02 7.05639670e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1617 -0.1318 1.7936 1.8056 -34.1228 -34.5908 -27.3946 0.0465 3.9782 -5.7775 -2.0867 -2.5547 4.6414 0.0465 3.9782 -5.7775 5.7755 -4.5755 1.8085 1.1305 -1.9847 -0.0830 -2.8725 2.9804 16.9513 -23.0892 -575.6720 -582.4044 -34.3293 -6.4935 64.7509 5.8125 -50.6413 3.4566 -4.9561 -200.3757 -77.0441 -76.1316 -5.1289 -26.0255 0.6849 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3953776 5.666E-9 6.443E-5 -2.614765,0.9850258,1.6297392,-1.3790241,3.8760437,-3.7422265 C01 [X(H10O5)] 0.4917579 -0.4214958 0.2918524 -0.000013268 -0.000119433 0.000137185 0.000042978 0.000082187 -0.000087383 -0.000028789 0.000061764 -0.000064173 -0.000008173 0.000047330 0.000077878 0.000101254 -0.000024544 -0.000042745 -0.000089018 0.000013451 0.000026862 0.000130662 -0.000042657 0.000016630 -0.000048153 0.000069182 0.000068766 -0.000026720 0.000049463 0.000018801 -0.000021344 -0.000059380 -0.000093448 -0.000062221 -0.000004389 -0.000002541 0.000013427 -0.000037021 -0.000038109 0.000100522 -0.000000840 -0.000081693 -0.000084403 0.000076961 0.000026631 -0.000006754 -0.000112073 0.000037341 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.3747,.8002,2.1559;-.7648,-.0242,1.7812;.178,.5087,2.8913;-1.2004,-1.5131,.111;-.6271,-1.6222,-1.5418;.0485,-.9203,-1.6956;1.2655,.3209,-1.9232;2.1481,-.0695,-1.9281;-1.3419,-1.4272,-2.1601;1.2517,.9241,-1.1431;-1.5268,-1.4217,1.0371;-1.2624,-2.2362,1.4819;1.1766,1.9959,.2421;.7391,2.8238,.0091;.6057,1.5844,.933; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF10 water EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.3747,.8002,2.1559;-.7648,-.0242,1.7812;.178,.5087,2.8913;-1.2004,-1.5131,.111;-.6271,-1.6222,-1.5418;.0485,-.9203,-1.6956;1.2655,.3209,-1.9232;2.1481,-.0695,-1.9281;-1.3419,-1.4272,-2.1601;1.2517,.9241,-1.1431;-1.5268,-1.4217,1.0371;-1.2624,-2.2362,1.4819;1.1766,1.9959,.2421;.7391,2.8238,.0091;.6057,1.5844,.933; Optimization 5H2O-solo/ CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF10/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 4 5 5 6 7 7 10 11 13 13 2 3 15 11 5 11 6 9 7 8 10 13 12 14 15 0.986 0.9651 1.7526 1.7571 1.7528 0.9862 0.9862 0.965 1.7531 0.9651 0.9862 1.753 0.965 0.965 0.9862 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 2 2 3 4 4 6 6 6 8 2 2 4 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 6 9 9 8 10 10 4 12 12 14 15 15 105.2851 109.2844 110.2729 109.0741 110.4465 105.2879 110.4312 108.7054 105.3143 109.1425 110.9388 105.3 110.683 108.8652 105.3442 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 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 5 7 1 1 5 5 7 1 2 4 6 10 15 2 4 6 10 15 11 11 7 13 13 11 11 7 13 13 7 13 1 4 5 7 13 1 4 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.673 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 178.6799 178.7745 178.8921 178.9123 183.8411 178.8061 178.9723 181.244 181.7664 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 3 15 15 2 2 3 3 4 4 9 9 6 6 9 9 6 6 8 8 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 13 4 12 4 12 10 14 10 14 8 10 8 10 2 12 2 12 14 15 14 15 -116.3299 -0.2284 2.9812 119.0827 -6.0647 112.9508 108.764 -132.2205 104.3453 -10.385 -137.0391 108.2306 3.6012 -115.7339 -111.2736 129.3913 -104.0687 10.9064 137.4396 -107.5853 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. -0.00005 0.00001 0.00146 0.00165 0.00297 0.00357 0.00388 0.00687 0.00777 0.00922 0.01055 0.01304 0.01370 0.01459 0.01480 0.01721 0.01743 0.01837 0.01849 0.01942 0.01975 0.01987 0.02118 0.02175 0.06278 0.06635 0.06787 0.06890 0.07162 0.43786 0.43795 0.45023 0.45688 0.45784 0.52623 0.52691 0.52698 0.52705 0.52714 Angle between NR and scaled steps= 26.37 degrees. Angle between quadratic step and forces= 75.23 degrees. 1 2 3 0.04726776 0.00132151 0.00000044 0.00100504 0.00022686 0.00022686 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.86325 1.82371 3.31203 3.32035 3.31230 1.86367 1.86373 1.82367 3.31283 1.82376 1.86374 3.31272 1.82362 1.82364 1.86360 1.83757 1.90737 1.92462 1.90370 1.92766 1.83762 1.92739 1.89727 1.83808 1.90490 1.93625 1.83783 1.93178 1.90006 1.83860 3.11843 3.11855 3.12020 3.12226 3.12261 3.20863 3.12075 3.12366 3.16330 3.17242 -2.03034 -0.00399 0.05203 2.07838 -0.10585 1.97136 1.89829 -2.30768 1.82117 -0.18125 -2.39178 1.88898 0.06285 -2.01994 -1.94209 2.25830 -1.81634 0.19035 2.39877 -1.87772 -0.00006 -0.00008 0.00001 -0.00000 0.00002 -0.00006 -0.00005 0.00002 0.00001 -0.00007 -0.00012 -0.00001 0.00002 0.00010 0.00008 0.00005 -0.00006 -0.00002 0.00004 -0.00002 -0.00003 0.00008 -0.00007 -0.00003 -0.00008 0.00004 -0.00002 0.00003 0.00000 -0.00003 0.00004 0.00003 0.00005 -0.00003 0.00006 0.00001 0.00005 0.00003 -0.00005 -0.00005 0.00003 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00000 0.00002 -0.00003 -0.00001 -0.00005 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00005 0.00004 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00019 0.00073 0.00050 0.00260 -0.00018 -0.00012 0.00009 0.00145 0.00007 -0.00013 -0.00155 0.00008 0.00014 0.00014 0.00076 -0.00449 -0.00166 -0.00048 -0.00795 -0.00054 0.00591 -0.01313 -0.00248 -0.00681 0.00545 -0.00101 0.01488 -0.00320 0.00016 0.00281 0.00268 0.00058 0.00082 0.00368 0.00581 0.00276 -0.00096 -0.01288 -0.00013 0.02424 0.02305 0.02162 0.02043 -0.06420 -0.04817 -0.06627 -0.05024 -0.09341 -0.08611 -0.10310 -0.09580 0.03165 0.02965 0.03613 0.03413 0.08476 0.09345 0.08966 0.09835 -0.00011 -0.00019 0.00073 0.00060 0.00266 -0.00013 -0.00018 0.00009 0.00138 0.00007 -0.00021 -0.00164 0.00008 0.00014 0.00014 0.00086 -0.00470 -0.00163 -0.00093 -0.00782 -0.00044 0.00594 -0.01392 -0.00225 -0.00687 0.00547 -0.00095 0.01510 -0.00382 0.00032 0.00264 0.00243 -0.00004 0.00000 0.00313 0.00594 0.00272 -0.00101 -0.01295 -0.00017 0.02423 0.02305 0.02156 0.02038 -0.06421 -0.04825 -0.06628 -0.05032 -0.09347 -0.08595 -0.10326 -0.09574 0.03161 0.02962 0.03615 0.03415 0.08475 0.09324 0.08973 0.09822 1.86315 1.82352 3.31276 3.32095 3.31496 1.86355 1.86355 1.82376 3.31422 1.82384 1.86352 3.31108 1.82370 1.82378 1.86374 1.83843 1.90268 1.92300 1.90278 1.91984 1.83718 1.93333 1.88334 1.83583 1.89802 1.94171 1.83688 1.94688 1.89624 1.83892 3.12107 3.12099 3.12016 3.12226 3.12574 3.21457 3.12348 3.12264 3.15035 3.17225 -2.00611 0.01906 0.07359 2.09876 -0.17006 1.92312 1.83201 -2.35800 1.72770 -0.26720 -2.49504 1.79324 0.09447 -1.99032 -1.90594 2.29246 -1.73159 0.28360 2.48850 -1.77950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000045 0.165895 0.047389 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.623972e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 202.6669859593 15 15 15 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) -0.0095588072 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.985992 0.000000 0.965064 1.550879 0.000000 3.196082 2.279543 3.703773 0.000000 4.427746 3.689862 4.984130 1.752796 0.000000 4.239519 3.681398 4.806109 2.274821 0.986246 0.000000 4.422580 4.238354 4.939397 3.685328 2.739077 1.753077 0.000000 4.878491 4.716502 5.238503 4.177741 3.203316 2.277256 0.965093 0.000000 4.952268 4.223222 5.619159 2.277150 0.965043 1.551095 3.147987 3.751873 0.000000 3.680237 3.676565 4.195479 3.677707 3.189438 2.270446 0.986247 1.551408 3.645494 0.000000 2.741470 1.757056 3.173430 0.986212 2.738705 3.193824 4.426776 4.911702 3.202593 4.239805 0.000000 3.234546 2.287011 3.405273 1.551173 3.150158 3.680561 4.952128 5.287127 3.731662 4.816558 0.965018 0.000000 2.738413 3.196632 3.198030 4.240299 4.418816 3.678509 2.738996 3.149467 4.881659 1.753014 4.429418 5.039503 0.000000 3.153471 3.676010 3.739259 4.751929 4.902934 4.171523 3.205589 3.756251 5.206417 2.280210 4.920864 5.637309 0.965030 0.000000 1.752649 2.277146 2.274918 3.678662 4.234035 3.673408 3.192162 3.646935 4.736083 2.272351 3.687139 4.288213 0.986175 1.551608 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.0833,-2.3252,-.0042;.7425,-1.7873,.0264;-.0952,-2.8204,.824;1.9277,.1587,-.0425;1.4246,1.837,-.0927;.4426,1.8816,-.0129;-1.3015,1.9232,.1599;-1.5452,2.2084,1.0491;1.6278,2.2242,-.953;-1.6496,1.0042,.0766;2.1893,-.7921,-.035;2.7191,-.9042,.7638;-2.2368,-.6369,-.1107;-2.64,-.7577,-.979;-1.4683,-1.2547,-.0917; 2.0223364 2.0186983 1.0309244 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= 170 RedAO= T EigKep= 6.56D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395377645815 -382.395377646 1 3.810726609032e+02 -1.309995160618e+03 3.438623838291e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 4576 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=109650402. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1651507200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.55D-15 2.08D-09 XBig12= 2.11D+01 1.50D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.55D-15 2.08D-09 XBig12= 9.75D-01 1.92D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 7.44D-03 1.43D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 1.83D-05 5.49D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.67D-08 2.02D-05. 22 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 2.63D-11 5.26D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 2.08D-14 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 250 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.218 0.012 55.175 0.012 -0.405 48.375 50.446 0.015 50.364 0.383 -0.746 46.605 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1787.600S Sat Apr 22 01:42:22 2023 -19.12270 -19.12269 -19.12261 -19.12257 -19.12250 -1.02303 -1.01386 -1.01378 -0.99842 -0.99834 -0.53346 -0.53109 -0.53076 -0.53053 -0.52906 -0.42962 -0.42593 -0.39437 -0.39030 -0.37198 -0.32619 -0.32424 -0.32286 -0.32225 -0.31999 0.01207 0.05060 0.05113 0.08609 0.09088 0.11076 0.12551 0.13317 0.13479 0.14511 0.15390 0.16773 0.17050 0.18574 0.19856 0.20070 0.21384 0.22463 0.22752 0.24003 0.24712 0.26395 0.28100 0.28981 0.29276 0.30970 0.32935 0.35610 0.35827 0.39589 0.47928 0.49682 0.49785 0.53516 0.53628 0.58728 0.58805 0.59641 0.63912 0.64175 0.88587 0.94533 0.95067 0.96554 0.96958 0.98554 1.01546 1.01794 1.02181 1.02446 1.08317 1.08872 1.09289 1.09605 1.11599 1.22820 1.23826 1.26633 1.28488 1.28890 1.29643 1.29968 1.32000 1.33837 1.35179 1.37965 1.38918 1.40637 1.41813 1.44324 1.54928 1.59501 1.60131 1.61893 1.62537 1.69861 1.74993 1.75561 1.77928 1.79942 2.01987 2.02489 2.02659 2.03236 2.04462 2.26638 2.29975 2.30170 2.34516 2.34794 2.56076 2.56201 2.56815 2.57935 2.58410 2.69475 2.69620 2.73435 2.76310 2.76687 3.07524 3.08157 3.09857 3.10776 3.11123 3.11750 3.12760 3.15611 3.16198 3.18022 3.29157 3.29500 3.31344 3.32263 3.34151 3.63785 3.67781 3.70118 3.72365 3.73721 3.88452 3.89306 3.89606 3.91284 3.91390 4.97853 4.98713 4.99020 4.99162 4.99942 5.37807 5.38787 5.38908 5.40517 5.40780 5.65180 5.65493 5.65639 5.65937 5.66677 49.85710 49.86415 49.90723 49.90794 49.92347 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.759659 0.443720 0.318877 0.434791 -0.754526 0.436676 -0.755212 0.317929 0.318241 0.437394 -0.756118 0.318193 -0.757013 0.318670 0.438036 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O 0.002938 0.000392 0.000112 -0.003135 -0.000307 0.00000 6.36239902e-02 -5.18367237e-02 7.05639707e-01 5.52180638e+01 1.22590355e-02 5.51751663e+01 1.21163186e-02 -4.05147074e-01 4.83754477e+01 -26.4397 -11.3733 -0.0018 -0.0012 -0.0006 3.6263 15.2061 20.8480 63.2467 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.1737 7.7137 63.2136 64.4375 175.2039 210.5466 213.5999 214.4204 222.2100 231.0328 259.3235 268.0563 271.8116 272.3606 410.5663 417.3583 466.3151 475.1122 504.7429 675.5575 695.4750 795.8287 814.2519 880.1310 1599.9595 1611.0261 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-0.00604 0.00777 0.99995 asymmetric 1 0.09706 0.09688 0.04948 2.02234 2.01870 1.03092 314997.4 11.10 90.95 92.71 252.08 302.93 307.32 308.50 319.71 332.40 373.11 385.67 391.08 391.87 590.71 600.49 670.92 683.58 726.21 971.98 1000.63 1145.02 1171.53 1266.31 2301.98 2317.91 2323.99 2345.09 2350.32 4751.79 4817.00 4820.43 4903.64 4906.58 5505.28 5508.23 5509.54 5510.51 5511.85 0.119976 0.132230 0.133174 0.081288 -382.275401 -382.263148 -382.262204 -382.314089 82.975 40.282 109.202 0.000 0.000 0.000 0.889 2.981 39.406 0.889 2.981 28.726 81.198 34.320 41.071 1 0.593 1.987 8.527 2 0.597 1.972 4.354 3 0.597 1.971 4.316 4 0.627 1.873 2.379 5 0.643 1.825 2.039 6 0.644 1.820 2.013 7 0.644 1.819 2.006 8 0.648 1.807 1.941 9 0.653 1.794 1.871 10 0.668 1.747 1.666 11 0.673 1.732 1.609 12 0.675 1.725 1.585 13 0.675 1.724 1.581 14 0.775 1.447 0.925 15 0.780 1.433 0.901 16 0.824 1.325 0.748 17 0.832 1.305 0.723 18 0.860 1.239 0.646 0.407350e-37 -37.390033 -86.093732 0.623906e+18 17.795119 40.974777 0.286665e-50 -50.542625 -116.378695 1 0.268629e+02 1.429152 3.290744 2 0.326549e+01 0.513948 1.183410 3 0.320298e+01 0.505554 1.164082 4 0.114826e+01 0.060038 0.138244 5 0.943128e+00 -0.025429 -0.058553 6 0.928499e+00 -0.032218 -0.074186 7 0.924637e+00 -0.034029 -0.078354 8 0.889337e+00 -0.050934 -0.117279 9 0.852126e+00 -0.069496 -0.160021 10 0.749242e+00 -0.125378 -0.288693 11 0.721685e+00 -0.141652 -0.326167 12 0.710353e+00 -0.148526 -0.341993 13 0.708722e+00 -0.149524 -0.344292 14 0.430739e+00 -0.365786 -0.842253 15 0.421563e+00 -0.375137 -0.863785 16 0.362837e+00 -0.440288 -1.013800 17 0.353487e+00 -0.451627 -1.039910 18 0.324244e+00 -0.489128 -1.126260 0.439064e+05 4.642527 10.689814 1 0.273675e+02 1.437235 3.309356 2 0.380355e+01 0.580189 1.335934 3 0.374177e+01 0.573077 1.319560 4 0.175239e+01 0.243632 0.560983 5 0.156747e+01 0.195199 0.449462 6 0.155457e+01 0.191609 0.441197 7 0.155117e+01 0.190659 0.439008 8 0.152025e+01 0.181916 0.418878 9 0.148799e+01 0.172599 0.397424 10 0.140076e+01 0.146363 0.337013 11 0.137797e+01 0.139239 0.320611 12 0.136868e+01 0.136301 0.313846 13 0.136734e+01 0.135878 0.312871 14 0.115995e+01 0.064440 0.148378 15 0.115400e+01 0.062206 0.143234 16 0.111778e+01 0.048356 0.111344 17 0.111233e+01 0.046235 0.106460 18 0.109593e+01 0.039783 0.091604 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.423050e+06 5.626392 12.955247 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1617 -0.1318 1.7936 1.8056 -34.1228 -34.5908 -27.3946 0.0465 3.9782 -5.7775 -2.0867 -2.5547 4.6414 0.0465 3.9782 -5.7775 5.7755 -4.5755 1.8085 1.1305 -1.9847 -0.0830 -2.8725 2.9804 16.9513 -23.0892 -575.6720 -582.4044 -34.3293 -6.4935 64.7509 5.8125 -50.6413 3.4566 -4.9561 -200.3757 -77.0441 -76.1316 -5.1289 -26.0255 0.6849 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3953776 9.805E-10 6.443E-5 0.1199762 0.1322298 -382.2631478 -382.2622036 -382.3140893 -2.6147648,0.9850254,1.6297394,-1.3790241,3.8760438,-3.7422268 C01[X(H10O5)] 0.491758 -0.4214958 0.2918525 -0.9633549 -0.2243576 0.1150174 -0.244957 -0.9780014 -0.118207 0.1178098 -0.0927711 -0.9959698 0.5348896 0.2499763 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0.3804752 -0.802811 -0.1987113 0.1025507 -0.1757749 -0.9546727 -0.0347671 0.0838861 -0.0194848 -1.1829874 0.3426999 0.0947271 0.0191955 0.0481668 0.3509985 0.0230804 0.0445228 -0.014123 0.3925257 0.5466494 0.2055658 -0.2166471 0.2314328 0.5489393 -0.2698279 -0.2349475 -0.2420417 0.7581736 51.0787579|3.0222457|53.0159811|-1.4629905|1.0780545|54.6739389 -0.000013270 -0.000119429 0.000137184 0.000042975 0.000082183 -0.000087384 -0.000028785 0.000061762 -0.000064169 -0.000008171 0.000047331 0.000077882 0.000101257 -0.000024550 -0.000042742 -0.000089014 0.000013455 0.000026862 0.000130659 -0.000042655 0.000016632 -0.000048150 0.000069180 0.000068767 -0.000026726 0.000049465 0.000018797 -0.000021343 -0.000059382 -0.000093453 -0.000062222 -0.000004393 -0.000002542 0.000013426 -0.000037017 -0.000038111 0.000100510 -0.000000844 -0.000081686 -0.000084402 0.000076958 0.000026634 -0.000006743 -0.000112064 0.000037331 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.3747,.8002,2.1559;-.7648,-.0242,1.7812;.178,.5087,2.8913;-1.2004,-1.5131,.111;-.6271,-1.6222,-1.5418;.0485,-.9203,-1.6956;1.2655,.3209,-1.9232;2.1481,-.0695,-1.9281;-1.3419,-1.4272,-2.1601;1.2517,.9241,-1.1431;-1.5268,-1.4217,1.0371;-1.2624,-2.2362,1.4819;1.1766,1.9959,.2421;.7391,2.8238,.0091;.6057,1.5844,.933; Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.3747,.8002,2.1559;-.7648,-.0242,1.7812;.178,.5087,2.8913;-1.2004,-1.5131,.111;-.6271,-1.6222,-1.5418;.0485,-.9203,-1.6956;1.2655,.3209,-1.9232;2.1481,-.0695,-1.9281;-1.3419,-1.4272,-2.1601;1.2517,.9241,-1.1431;-1.5268,-1.4217,1.0371;-1.2624,-2.2362,1.4819;1.1766,1.9959,.2421;.7391,2.8238,.0091;.6057,1.5844,.933; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-solo/ CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 202.6669859593 15 15 15 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) -0.0095588072 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.985992 0.000000 0.965064 1.550879 0.000000 3.196082 2.279543 3.703773 0.000000 4.427746 3.689862 4.984130 1.752796 0.000000 4.239519 3.681398 4.806109 2.274821 0.986246 0.000000 4.422580 4.238354 4.939397 3.685328 2.739077 1.753077 0.000000 4.878491 4.716502 5.238503 4.177741 3.203316 2.277256 0.965093 0.000000 4.952268 4.223222 5.619159 2.277150 0.965043 1.551095 3.147987 3.751873 0.000000 3.680237 3.676565 4.195479 3.677707 3.189438 2.270446 0.986247 1.551408 3.645494 0.000000 2.741470 1.757056 3.173430 0.986212 2.738705 3.193824 4.426776 4.911702 3.202593 4.239805 0.000000 3.234546 2.287011 3.405273 1.551173 3.150158 3.680561 4.952128 5.287127 3.731662 4.816558 0.965018 0.000000 2.738413 3.196632 3.198030 4.240299 4.418816 3.678509 2.738996 3.149467 4.881659 1.753014 4.429418 5.039503 0.000000 3.153471 3.676010 3.739259 4.751929 4.902934 4.171523 3.205589 3.756251 5.206417 2.280210 4.920864 5.637309 0.965030 0.000000 1.752649 2.277146 2.274918 3.678662 4.234035 3.673408 3.192162 3.646935 4.736083 2.272351 3.687139 4.288213 0.986175 1.551608 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.0833,-2.3252,-.0042;.7425,-1.7873,.0264;-.0952,-2.8204,.824;1.9277,.1587,-.0425;1.4246,1.837,-.0927;.4426,1.8816,-.0129;-1.3015,1.9232,.1599;-1.5452,2.2084,1.0491;1.6278,2.2242,-.953;-1.6496,1.0042,.0766;2.1893,-.7921,-.035;2.7191,-.9042,.7638;-2.2368,-.6369,-.1107;-2.64,-.7577,-.979;-1.4683,-1.2547,-.0917; 2.0223364 2.0186983 1.0309244 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= 170 RedAO= T EigKep= 6.56D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395377645817 -382.395377646 1 3.810726615128e+02 -1.309995160749e+03 3.438623833504e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. PT59.300S Sat Apr 22 01:42:38 2023 -19.12270 -19.12269 -19.12261 -19.12257 -19.12250 -1.02303 -1.01386 -1.01378 -0.99842 -0.99834 -0.53346 -0.53109 -0.53076 -0.53053 -0.52906 -0.42962 -0.42593 -0.39437 -0.39030 -0.37198 -0.32619 -0.32424 -0.32286 -0.32225 -0.31999 0.01207 0.05060 0.05113 0.08609 0.09088 0.11076 0.12551 0.13317 0.13479 0.14511 0.15390 0.16773 0.17050 0.18574 0.19856 0.20070 0.21384 0.22463 0.22752 0.24003 0.24712 0.26395 0.28100 0.28981 0.29276 0.30970 0.32935 0.35610 0.35827 0.39589 0.47928 0.49682 0.49785 0.53516 0.53628 0.58728 0.58805 0.59641 0.63912 0.64175 0.88587 0.94533 0.95067 0.96554 0.96958 0.98554 1.01546 1.01794 1.02181 1.02446 1.08317 1.08872 1.09289 1.09605 1.11599 1.22820 1.23826 1.26633 1.28488 1.28890 1.29643 1.29968 1.32000 1.33837 1.35179 1.37965 1.38918 1.40637 1.41813 1.44324 1.54928 1.59501 1.60131 1.61893 1.62537 1.69861 1.74993 1.75561 1.77928 1.79942 2.01987 2.02489 2.02659 2.03236 2.04462 2.26638 2.29975 2.30170 2.34516 2.34794 2.56076 2.56201 2.56815 2.57935 2.58410 2.69475 2.69620 2.73435 2.76310 2.76687 3.07524 3.08157 3.09857 3.10776 3.11123 3.11750 3.12760 3.15611 3.16198 3.18022 3.29157 3.29500 3.31344 3.32263 3.34151 3.63785 3.67781 3.70118 3.72365 3.73721 3.88452 3.89306 3.89606 3.91284 3.91390 4.97853 4.98713 4.99020 4.99162 4.99942 5.37807 5.38787 5.38908 5.40517 5.40780 5.65180 5.65493 5.65639 5.65937 5.66677 49.85710 49.86415 49.90723 49.90794 49.92347 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.759659 0.443720 0.318877 0.434791 -0.754525 0.436676 -0.755212 0.317929 0.318241 0.437394 -0.756118 0.318193 -0.757013 0.318670 0.438036 0.00000 0.1617 -0.1318 1.7936 1.8056 -34.1228 -34.5908 -27.3946 0.0465 3.9782 -5.7775 -2.0867 -2.5547 4.6414 0.0465 3.9782 -5.7775 5.7755 -4.5755 1.8085 1.1305 -1.9847 -0.0830 -2.8725 2.9804 16.9513 -23.0892 -575.6720 -582.4044 -34.3293 -6.4935 64.7509 5.8125 -50.6413 3.4566 -4.9561 -200.3757 -77.0441 -76.1316 -5.1289 -26.0255 0.6849 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 22-Apr-2023 0 Wavefunction 5H2O-solo/ CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3953776 RMSD=7.037e-10 Dipole=0.4917579,-0.4214958,0.2918525 Quadrupole=-2.6147653,0.9850261,1.6297392,-1.3790244,3.8760437,-3.7422264 PG=C01 [X(H10O5)] 0 -0.3747118086 0.8001973909 2.1559275224 0 -0.7648003536 -0.0241783979 1.7812078519 0 0.1780206829 0.5086535656 2.8913442224 0 -1.2003681362 -1.5131151197 0.1109791339 0 -0.6270671504 -1.6221908755 -1.5418131498 0 0.0485358095 -0.920338764 -1.6955831156 0 1.2654574453 0.3208578919 -1.9232016869 0 2.1480547937 -0.069530679 -1.92805257 0 -1.3418654099 -1.427155039 -2.1601442416 0 1.2517416899 0.9241017072 -1.143078638 0 -1.5267855055 -1.4216508046 1.0371005998 0 -1.2624335274 -2.2362329272 1.4818863096 0 1.1766142945 1.9958578602 0.2421120996 0 0.7390563199 2.823829163 0.0091129205 0 0.6057270073 1.5844345183 0.9330244664 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.3747,.8002,2.1559;-.7648,-.0242,1.7812;.178,.5087,2.8913;-1.2004,-1.5131,.111;-.6271,-1.6222,-1.5418;.0485,-.9203,-1.6956;1.2655,.3209,-1.9232;2.1481,-.0695,-1.9281;-1.3419,-1.4272,-2.1601;1.2517,.9241,-1.1431;-1.5268,-1.4217,1.0371;-1.2624,-2.2362,1.4819;1.1766,1.9959,.2421;.7391,2.8238,.0091;.6057,1.5844,.933; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 5H2O-solo/ CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 202.6669859593 15 15 15 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) -0.0095588072 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.985992 0.000000 0.965064 1.550879 0.000000 3.196082 2.279543 3.703773 0.000000 4.427746 3.689862 4.984130 1.752796 0.000000 4.239519 3.681398 4.806109 2.274821 0.986246 0.000000 4.422580 4.238354 4.939397 3.685328 2.739077 1.753077 0.000000 4.878491 4.716502 5.238503 4.177741 3.203316 2.277256 0.965093 0.000000 4.952268 4.223222 5.619159 2.277150 0.965043 1.551095 3.147987 3.751873 0.000000 3.680237 3.676565 4.195479 3.677707 3.189438 2.270446 0.986247 1.551408 3.645494 0.000000 2.741470 1.757056 3.173430 0.986212 2.738705 3.193824 4.426776 4.911702 3.202593 4.239805 0.000000 3.234546 2.287011 3.405273 1.551173 3.150158 3.680561 4.952128 5.287127 3.731662 4.816558 0.965018 0.000000 2.738413 3.196632 3.198030 4.240299 4.418816 3.678509 2.738996 3.149467 4.881659 1.753014 4.429418 5.039503 0.000000 3.153471 3.676010 3.739259 4.751929 4.902934 4.171523 3.205589 3.756251 5.206417 2.280210 4.920864 5.637309 0.965030 0.000000 1.752649 2.277146 2.274918 3.678662 4.234035 3.673408 3.192162 3.646935 4.736083 2.272351 3.687139 4.288213 0.986175 1.551608 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.0833,-2.3252,-.0042;.7425,-1.7873,.0264;-.0952,-2.8204,.824;1.9277,.1587,-.0425;1.4246,1.837,-.0927;.4426,1.8816,-.0129;-1.3015,1.9232,.1599;-1.5452,2.2084,1.0491;1.6278,2.2242,-.953;-1.6496,1.0042,.0766;2.1893,-.7921,-.035;2.7191,-.9042,.7638;-2.2368,-.6369,-.1107;-2.64,-.7577,-.979;-1.4683,-1.2547,-.0917; 2.0223364 2.0186983 1.0309244 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= 170 RedAO= T EigKep= 6.56D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395377645817 -382.395377646 1 3.810726615128e+02 -1.309995160749e+03 3.438623833504e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. 1 Singlet-A 8.0359 154.29 0.0187 0.000 25 26 0.67766 25 27 -0.15292 -382.100064602 2 Singlet-A 8.1000 153.07 0.0032 0.000 22 28 0.14728 23 26 -0.33067 24 26 0.59601 3 Singlet-A 8.1184 152.72 0.0361 0.000 23 26 0.59549 23 27 0.11716 24 26 0.32412 4 Singlet-A 8.1536 152.06 0.1793 0.000 22 26 0.67430 24 28 0.17278 5 Singlet-A 8.2080 151.05 0.2056 0.000 21 26 0.67176 23 27 0.13395 25 28 0.12518 6 Singlet-A 9.1428 135.61 0.0096 0.000 21 28 -0.10943 21 30 -0.10965 25 26 0.17698 25 27 0.63028 7 Singlet-A 9.1865 134.96 0.0204 0.000 20 26 -0.19326 21 26 -0.14581 21 27 -0.28792 24 27 -0.11761 25 28 0.52908 25 30 0.15415 8 Singlet-A 9.2106 134.61 0.0152 0.000 20 26 0.16931 21 26 -0.14065 21 27 0.16554 22 28 -0.21925 23 26 -0.13224 23 27 0.47882 23 29 0.11847 24 27 0.19076 24 28 -0.13860 24 29 0.13175 25 28 0.15291 9 Singlet-A 9.2146 134.55 0.0036 0.000 20 26 -0.15170 22 28 0.47348 23 27 0.22741 24 26 -0.18340 24 27 0.31413 25 28 -0.10234 10 Singlet-A 9.2155 134.54 0.0165 0.000 21 28 -0.13853 22 26 -0.19067 22 27 0.18580 22 28 -0.12132 22 29 -0.13985 24 28 0.57602 24 30 -0.10180 11 Singlet-A 9.3286 132.91 0.0449 0.000 21 27 0.15559 23 27 -0.35955 24 27 0.48844 25 28 0.27819 12 Singlet-A 9.3526 132.57 0.0317 0.000 20 26 -0.17625 21 28 0.11664 22 27 0.36877 23 28 0.52179 25 27 -0.12086 13 Singlet-A 9.3659 132.38 0.0153 0.000 20 26 -0.13940 21 27 0.10502 21 28 0.23506 22 27 0.45645 23 28 -0.40697 24 28 -0.10773 14 Singlet-A 9.3861 132.09 0.0019 0.000 21 27 0.49287 22 28 0.30693 23 28 0.13675 24 27 -0.25840 25 28 0.20878 15 Singlet-A 9.4017 131.87 0.0040 0.000 20 26 -0.14585 21 28 0.55540 22 27 -0.24913 24 28 0.21873 25 27 0.14496 16 Singlet-A 9.5465 129.87 0.0016 0.000 20 26 0.56093 21 27 -0.21299 21 28 0.22309 22 27 0.15872 22 28 0.18344 17 Singlet-A 9.9271 124.89 0.0696 0.000 19 26 0.64840 20 28 0.20755 18 Singlet-A 10.0197 123.74 0.0752 0.000 18 26 0.55539 20 27 -0.22992 21 29 -0.12593 23 29 -0.17055 24 29 -0.15909 25 30 -0.11665 19 Singlet-A 10.0785 123.02 0.0077 0.000 18 26 0.23455 21 27 -0.12267 21 29 0.12178 22 29 0.10290 23 27 -0.13466 23 29 0.49007 24 29 0.30863 25 30 -0.11297 20 Singlet-A 10.1009 122.75 0.0034 0.000 21 29 -0.15323 22 28 0.17668 22 29 -0.28079 22 30 0.19861 23 29 -0.25025 24 29 0.45414 PT1820.500S Sat Apr 22 01:50:18 2023 -19.12270 -19.12269 -19.12261 -19.12257 -19.12250 -1.02303 -1.01386 -1.01378 -0.99842 -0.99834 -0.53346 -0.53109 -0.53076 -0.53053 -0.52906 -0.42962 -0.42593 -0.39437 -0.39030 -0.37198 -0.32619 -0.32424 -0.32286 -0.32225 -0.31999 0.01207 0.05060 0.05113 0.08609 0.09088 0.11076 0.12551 0.13317 0.13479 0.14511 0.15390 0.16773 0.17050 0.18574 0.19856 0.20070 0.21384 0.22463 0.22752 0.24003 0.24712 0.26395 0.28100 0.28981 0.29276 0.30970 0.32935 0.35610 0.35827 0.39589 0.47928 0.49682 0.49785 0.53516 0.53628 0.58728 0.58805 0.59641 0.63912 0.64175 0.88587 0.94533 0.95067 0.96554 0.96958 0.98554 1.01546 1.01794 1.02181 1.02446 1.08317 1.08872 1.09289 1.09605 1.11599 1.22820 1.23826 1.26633 1.28488 1.28890 1.29643 1.29968 1.32000 1.33837 1.35179 1.37965 1.38918 1.40637 1.41813 1.44324 1.54928 1.59501 1.60131 1.61893 1.62537 1.69861 1.74993 1.75561 1.77928 1.79942 2.01987 2.02489 2.02659 2.03236 2.04462 2.26638 2.29975 2.30170 2.34516 2.34794 2.56076 2.56201 2.56815 2.57935 2.58410 2.69475 2.69620 2.73435 2.76310 2.76687 3.07524 3.08157 3.09857 3.10776 3.11123 3.11750 3.12760 3.15611 3.16198 3.18022 3.29157 3.29500 3.31344 3.32263 3.34151 3.63785 3.67781 3.70118 3.72365 3.73721 3.88452 3.89306 3.89606 3.91284 3.91390 4.97853 4.98713 4.99020 4.99162 4.99942 5.37807 5.38787 5.38908 5.40517 5.40780 5.65180 5.65493 5.65639 5.65937 5.66677 49.85710 49.86415 49.90723 49.90794 49.92347 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.759659 0.443720 0.318877 0.434791 -0.754525 0.436676 -0.755212 0.317929 0.318241 0.437394 -0.756118 0.318193 -0.757013 0.318670 0.438036 0.00000 0.1617 -0.1318 1.7936 1.8056 -34.1228 -34.5908 -27.3946 0.0465 3.9782 -5.7775 -2.0867 -2.5547 4.6414 0.0465 3.9782 -5.7775 5.7755 -4.5755 1.8085 1.1305 -1.9847 -0.0830 -2.8725 2.9804 16.9513 -23.0892 -575.6720 -582.4044 -34.3293 -6.4935 64.7509 5.8125 -50.6413 3.4566 -4.9561 -200.3757 -77.0441 -76.1316 -5.1289 -26.0255 0.6849 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 22-Apr-2023 0 Electronic spectrum 5H2O-solo/ CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3953776 RMSD=7.037e-10 PG=C01 [X(H10O5)] 0 -0.3747118086 0.8001973909 2.1559275224 0 -0.7648003536 -0.0241783979 1.7812078519 0 0.1780206829 0.5086535656 2.8913442224 0 -1.2003681362 -1.5131151197 0.1109791339 0 -0.6270671504 -1.6221908755 -1.5418131498 0 0.0485358095 -0.920338764 -1.6955831156 0 1.2654574453 0.3208578919 -1.9232016869 0 2.1480547937 -0.069530679 -1.92805257 0 -1.3418654099 -1.427155039 -2.1601442416 0 1.2517416899 0.9241017072 -1.143078638 0 -1.5267855055 -1.4216508046 1.0371005998 0 -1.2624335274 -2.2362329272 1.4818863096 0 1.1766142945 1.9958578602 0.2421120996 0 0.7390563199 2.823829163 0.0091129205 0 0.6057270073 1.5844345183 0.9330244664 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.3747,.8002,2.1559;-.7648,-.0242,1.7812;.178,.5087,2.8913;-1.2004,-1.5131,.111;-.6271,-1.6222,-1.5418;.0485,-.9203,-1.6956;1.2655,.3209,-1.9232;2.1481,-.0695,-1.9281;-1.3419,-1.4272,-2.1601;1.2517,.9241,-1.1431;-1.5268,-1.4217,1.0371;-1.2624,-2.2362,1.4819;1.1766,1.9959,.2421;.7391,2.8238,.0091;.6057,1.5844,.933; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-solo/ CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 285 A 285 400 315 25 25 202.6669859593 15 15 15 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) -0.0095588072 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.985992 0.000000 0.965064 1.550879 0.000000 3.196082 2.279543 3.703773 0.000000 4.427746 3.689862 4.984130 1.752796 0.000000 4.239519 3.681398 4.806109 2.274821 0.986246 0.000000 4.422580 4.238354 4.939397 3.685328 2.739077 1.753077 0.000000 4.878491 4.716502 5.238503 4.177741 3.203316 2.277256 0.965093 0.000000 4.952268 4.223222 5.619159 2.277150 0.965043 1.551095 3.147987 3.751873 0.000000 3.680237 3.676565 4.195479 3.677707 3.189438 2.270446 0.986247 1.551408 3.645494 0.000000 2.741470 1.757056 3.173430 0.986212 2.738705 3.193824 4.426776 4.911702 3.202593 4.239805 0.000000 3.234546 2.287011 3.405273 1.551173 3.150158 3.680561 4.952128 5.287127 3.731662 4.816558 0.965018 0.000000 2.738413 3.196632 3.198030 4.240299 4.418816 3.678509 2.738996 3.149467 4.881659 1.753014 4.429418 5.039503 0.000000 3.153471 3.676010 3.739259 4.751929 4.902934 4.171523 3.205589 3.756251 5.206417 2.280210 4.920864 5.637309 0.965030 0.000000 1.752649 2.277146 2.274918 3.678662 4.234035 3.673408 3.192162 3.646935 4.736083 2.272351 3.687139 4.288213 0.986175 1.551608 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.0833,-2.3252,-.0042;.7425,-1.7873,.0264;-.0952,-2.8204,.824;1.9277,.1587,-.0425;1.4246,1.837,-.0927;.4426,1.8816,-.0129;-1.3015,1.9232,.1599;-1.5452,2.2084,1.0491;1.6278,2.2242,-.953;-1.6496,1.0042,.0766;2.1893,-.7921,-.035;2.7191,-.9042,.7638;-2.2368,-.6369,-.1107;-2.64,-.7577,-.979;-1.4683,-1.2547,-.0917; 2.0223364 2.0186983 1.0309244 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= 285 RedAO= T EigKep= 4.71D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 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= 315 315 315 315 315 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.399331977930 -382.408802762351 -0.009470784421 -382.408845253555 -0.000042491204 -382.408853752897 -0.000008499342 -382.408858687878 -0.000004934980 -382.408858722316 -0.000000034438 -382.408858722389 -0.000000000073 -382.408858722433 -0.000000000044 -382.408858722 8 3.810425407830e+02 -1.310063400881e+03 3.439472631353e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 820798254 LenY= 820698588 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. PT411.800S Sat Apr 22 01:52:21 2023 -19.12250 -19.12247 -19.12239 -19.12235 -19.12230 -1.02208 -1.01289 -1.01281 -0.99737 -0.99729 -0.53238 -0.53003 -0.52966 -0.52946 -0.52799 -0.42972 -0.42602 -0.39460 -0.39051 -0.37239 -0.32647 -0.32455 -0.32308 -0.32254 -0.32036 0.01074 0.04907 0.04972 0.08362 0.08904 0.10981 0.12487 0.13216 0.13350 0.14403 0.15274 0.16631 0.16935 0.18410 0.19585 0.19721 0.21123 0.22255 0.22481 0.23790 0.24546 0.26066 0.27706 0.28688 0.29077 0.30347 0.32106 0.34615 0.34842 0.38183 0.44738 0.48094 0.48174 0.51356 0.51645 0.53730 0.56039 0.56220 0.58063 0.58153 0.59300 0.60323 0.61744 0.64736 0.65685 0.70306 0.70396 0.71485 0.75514 0.78275 0.79175 0.79626 0.80536 0.81344 0.83821 0.84029 0.85749 0.86155 0.87181 0.87728 0.92172 0.93895 0.94318 0.94452 0.95857 0.99233 1.01923 1.02798 1.03202 1.03781 1.05888 1.06941 1.07428 1.09464 1.09982 1.13531 1.14010 1.15341 1.15907 1.16599 1.18985 1.19738 1.20850 1.22513 1.23864 1.27315 1.28291 1.30902 1.32399 1.33047 1.35320 1.38579 1.49052 1.51592 1.52600 1.54514 1.55601 1.56268 1.57354 1.57870 1.60193 1.60874 1.62364 1.63237 1.75386 1.82718 1.83636 1.84697 1.89496 1.91259 2.18616 2.19174 2.23033 2.23129 2.23414 2.66792 2.69008 2.69577 2.74885 2.75372 2.77574 2.79438 2.81409 2.81793 2.86766 3.03927 3.10077 3.12404 3.13477 3.14121 3.15519 3.16850 3.20265 3.26327 3.27436 3.28036 3.30989 3.32222 3.36704 3.38467 3.39715 3.42763 3.43644 3.45590 3.46384 3.49263 3.49645 3.55921 3.56732 3.60217 3.77361 3.77953 3.78599 3.78845 3.83030 3.99465 4.01158 4.01830 4.02432 4.03382 4.11958 4.15922 4.21194 4.23524 4.27659 4.28306 4.29089 4.29500 4.30033 4.35025 4.61611 4.62190 4.63418 4.65439 4.66260 4.81633 4.82306 4.84453 4.84836 4.87043 5.04863 5.06419 5.09150 5.10047 5.11001 5.12519 5.12706 5.13419 5.14082 5.16333 5.26155 5.27572 5.27800 5.27924 5.28847 5.35657 5.36125 5.37205 5.41839 5.42496 5.44246 5.45331 5.45601 5.46627 5.47022 5.57679 5.57748 5.57930 5.58040 5.58280 5.63724 5.66705 5.67122 5.69072 5.69561 5.77143 5.78372 5.78770 5.90095 5.90679 6.90300 6.91393 6.97279 6.98679 6.99153 6.99362 7.00055 7.04348 7.04984 7.09561 14.38409 14.38544 14.38653 14.38997 14.39132 14.39894 14.40299 14.40348 14.40765 14.41187 14.42680 14.43548 14.43853 14.44076 14.45386 14.65562 14.65627 14.65919 14.66671 14.66973 15.05993 15.06028 15.06346 15.06447 15.06500 49.99543 50.00116 50.00617 50.00833 50.01011 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.799701 0.503669 0.296009 0.501059 -0.802851 0.504186 -0.802593 0.298432 0.298726 0.504221 -0.797438 0.296522 -0.804623 0.298874 0.505509 -0.00000 0.1534 -0.1261 1.6976 1.7091 -33.7044 -34.1532 -27.2795 0.0438 3.8216 -5.5293 -1.9921 -2.4408 4.4329 0.0438 3.8216 -5.5293 5.5921 -4.4284 1.7161 1.0902 -1.9249 -0.0830 -2.8011 2.8976 16.3052 -22.3236 -572.0561 -578.5813 -33.9621 -6.3329 63.0798 5.6387 -49.0715 3.2822 -4.7101 -198.9659 -76.3604 -75.4530 -4.8653 -25.4910 0.6746 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 22-Apr-2023 0 Single Point 5H2O-solo/ CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.4088587 RMSD=9.682e-09 Dipole=0.4652721,-0.3988589,0.2767435 Quadrupole=-2.5148635,0.9520207,1.5628428,-1.3180218,3.7056148,-3.5835933 PG=C01 [X(H10O5)] 0 -0.3747118086 0.8001973909 2.1559275224 0 -0.7648003536 -0.0241783979 1.7812078519 0 0.1780206829 0.5086535656 2.8913442224 0 -1.2003681362 -1.5131151197 0.1109791339 0 -0.6270671504 -1.6221908755 -1.5418131498 0 0.0485358095 -0.920338764 -1.6955831156 0 1.2654574453 0.3208578919 -1.9232016869 0 2.1480547937 -0.069530679 -1.92805257 0 -1.3418654099 -1.427155039 -2.1601442416 0 1.2517416899 0.9241017072 -1.143078638 0 -1.5267855055 -1.4216508046 1.0371005998 0 -1.2624335274 -2.2362329272 1.4818863096 0 1.1766142945 1.9958578602 0.2421120996 0 0.7390563199 2.823829163 0.0091129205 0 0.6057270073 1.5844345183 0.9330244664