Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF5 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:-.4879,-1.6847,1.365;-.2002,-1.8635,2.2656;.3476,-1.6,.8445;-1.219,-.1553,1.3896;1.7703,-1.4365,-.0744;2.4034,-1.0031,.5065;1.1429,.3864,-1.9462;.4351,.9494,-1.5514;1.5562,-.7611,-.7622;.7006,-.112,-2.6395;-1.6437,.7365,1.3851;-2.5756,.5622,1.2216;-.7817,1.9326,-.8713;-.3305,2.7292,-.5773;-1.0946,1.5002,-.0415; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070882/Gau-121245.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070882/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF5 #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/ CONF5 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 3 4 5 5 7 7 7 8 11 11 13 13 2 3 4 5 11 6 9 8 9 10 13 12 15 14 15 0.9622 0.988 1.6953 1.7015 0.9878 0.9624 0.9874 0.9868 1.6998 0.9617 1.7058 0.962 1.7087 0.9616 0.9867 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 3 3 6 8 8 9 4 4 12 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 4 4 6 9 9 9 10 10 12 15 15 14 15 15 104.8441 106.4412 107.1597 105.5043 105.108 104.7795 106.3149 104.725 105.3178 104.6966 105.6152 104.4981 105.3491 107.9916 104.759 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 1 7 5 11 1 1 7 5 11 3 4 8 9 15 3 4 8 9 15 5 11 13 7 13 5 11 13 7 13 13 7 1 4 5 13 7 1 4 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.0131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.0565 180.3263 178.9025 179.8133 180.5053 179.4338 179.7468 181.1638 179.3729 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 4 4 2 2 3 3 3 3 6 6 9 9 10 10 4 4 12 12 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 11 5 5 5 5 11 11 11 11 7 7 7 7 13 13 13 13 13 13 13 13 6 9 6 9 12 15 12 15 8 10 8 10 14 15 14 15 8 14 8 14 -36.0144 -146.3694 76.9075 -33.4475 -111.6638 138.597 136.5144 26.7752 27.1654 -83.3444 -83.7602 165.7299 99.8183 -11.6894 -148.8671 99.6252 -8.6629 -120.7044 -118.7007 129.2577 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 260 175 206.9934244127 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= 4.88D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 68 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00075 0.00171 0.00234 0.00305 0.00521 0.00768 0.01072 0.01133 0.01353 0.01737 0.02068 0.02418 0.02475 0.02967 0.03266 0.03860 0.04249 0.04746 0.05960 0.06531 0.07097 0.07574 0.08182 0.08972 0.09667 0.10922 0.13498 0.15558 0.44772 0.47389 0.48900 0.51078 0.53361 0.54085 0.56518 0.57067 0.63396 0.67469 -3.85684284e-06 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 1.82365 1.86320 3.31528 3.32333 1.86357 1.82376 1.86323 1.86360 3.31531 1.82369 3.31332 1.82348 3.31678 1.82352 1.86367 1.83747 1.92486 1.90325 1.92209 1.88994 1.83769 1.89356 1.83702 1.92651 1.83808 1.90187 1.92041 1.92761 1.90401 1.83743 3.11076 3.11394 3.12041 3.12308 3.12045 3.19362 3.16123 3.11848 3.16730 3.11506 -0.35832 -2.36229 1.71978 -0.28419 -2.01247 2.20977 2.26721 0.20626 0.28547 -1.71239 -1.77355 2.51178 1.80366 -0.20117 -2.41601 1.86235 0.01319 -2.05886 -1.98684 2.22429 0.00009 0.00017 0.00001 0.00005 -0.00004 -0.00001 0.00022 -0.00005 -0.00003 0.00000 -0.00000 0.00003 -0.00004 0.00009 -0.00014 0.00002 0.00000 -0.00005 0.00002 0.00008 -0.00008 0.00002 0.00000 -0.00002 -0.00006 0.00010 -0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00004 -0.00001 -0.00012 0.00001 -0.00005 0.00004 -0.00005 -0.00001 0.00004 -0.00002 0.00003 -0.00004 0.00000 -0.00000 -0.00002 0.00001 -0.00001 -0.00004 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00000 0.00001 -0.00002 -0.00015 0.00013 0.00002 0.00002 0.00001 0.00003 0.00003 0.00001 0.00002 -0.00003 -0.00010 -0.00000 0.00002 0.00002 -0.00012 -0.00009 -0.00008 0.00002 0.00005 -0.00002 -0.00002 0.00002 0.00003 -0.00007 0.00015 -0.00008 -0.00008 -0.00002 0.00003 0.00011 0.00006 -0.00009 0.00007 0.00029 0.00002 -0.00015 0.00009 0.00002 0.00005 -0.00003 -0.00004 -0.00011 0.00034 0.00016 0.00043 0.00025 0.00003 0.00008 0.00008 0.00013 -0.00039 -0.00026 -0.00034 -0.00021 0.00014 0.00028 0.00005 0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00015 0.00013 0.00002 0.00002 0.00001 0.00003 0.00003 0.00001 0.00002 -0.00003 -0.00010 -0.00000 0.00002 0.00002 -0.00012 -0.00009 -0.00008 0.00002 0.00005 -0.00002 -0.00002 0.00002 0.00003 -0.00007 0.00015 -0.00008 -0.00008 -0.00002 0.00003 0.00011 0.00006 -0.00009 0.00007 0.00028 0.00002 -0.00015 0.00009 0.00002 0.00005 -0.00003 -0.00004 -0.00011 0.00034 0.00016 0.00043 0.00025 0.00003 0.00008 0.00008 0.00013 -0.00039 -0.00026 -0.00034 -0.00020 0.00014 0.00028 0.00005 0.00019 1.82367 1.86318 3.31513 3.32346 1.86359 1.82378 1.86324 1.86363 3.31534 1.82370 3.31334 1.82345 3.31667 1.82352 1.86369 1.83749 1.92474 1.90316 1.92201 1.88995 1.83774 1.89354 1.83700 1.92653 1.83811 1.90180 1.92056 1.92753 1.90393 1.83741 3.11079 3.11405 3.12047 3.12300 3.12052 3.19390 3.16125 3.11833 3.16739 3.11508 -0.35827 -2.36232 1.71974 -0.28430 -2.01213 2.20993 2.26763 0.20651 0.28549 -1.71231 -1.77348 2.51191 1.80327 -0.20142 -2.41635 1.86215 0.01333 -2.05858 -1.98680 2.22447 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000055 0.000489 0.000160 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.518500e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 4 5 5 7 7 7 8 11 11 13 13 2 3 4 5 11 6 9 8 9 10 13 12 15 14 15 0.965 0.986 1.7544 1.7586 0.9862 0.9651 0.986 0.9862 1.7544 0.9651 1.7533 0.9649 1.7552 0.965 0.9862 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 3 3 6 8 8 9 4 4 12 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 4 4 6 9 9 9 10 10 12 15 15 14 15 15 105.2794 110.2865 109.0481 110.1278 108.2853 105.2916 108.493 105.2536 110.3808 105.3141 108.9691 110.0314 110.4441 109.0919 105.277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 1 7 5 11 1 1 7 5 3 4 8 9 15 3 4 8 9 5 11 13 7 13 5 11 13 7 13 7 1 4 5 13 7 1 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.2333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 178.4157 178.7866 178.9395 178.7886 182.9807 181.125 178.6758 181.4729 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 4 4 2 2 3 3 3 3 6 6 9 9 10 10 4 4 12 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 5 5 5 5 11 11 11 11 7 7 7 7 13 13 13 13 13 13 13 6 9 6 9 12 15 12 15 8 10 8 10 14 15 14 15 8 14 8 -20.53 -135.3492 98.5363 -16.2829 -115.3059 126.6107 129.9013 11.8179 16.3559 -98.1126 -101.6171 143.9144 103.3418 -11.526 -138.4271 106.705 0.756 -117.964 -113.8377 -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) -0.0100874550 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:-.4879,-1.6847,1.365;-.2002,-1.8635,2.2656;.3476,-1.6,.8445;-1.219,-.1553,1.3896;1.7703,-1.4365,-.0744;2.4034,-1.0031,.5065;1.1429,.3864,-1.9462;.4351,.9494,-1.5514;1.5562,-.7611,-.7622;.7006,-.112,-2.6395;-1.6437,.7365,1.3851;-2.5756,.5622,1.2216;-.7817,1.9326,-.8713;-.3305,2.7293,-.5773;-1.0946,1.5001,-.0415; 0.000000 0.962197 0.000000 0.987957 1.545624 0.000000 1.695308 2.173307 2.199645 0.000000 2.689373 3.088804 1.701533 3.566584 0.000000 3.092051 3.257775 2.167203 3.823641 0.962354 0.000000 4.232348 4.960356 3.516588 4.123062 2.687008 3.087936 0.000000 4.036816 4.783918 3.499686 3.550523 3.107542 3.452790 0.986826 0.000000 3.091311 3.669845 2.178545 3.563568 0.987431 1.544658 1.699819 2.192178 0.000000 4.463423 5.285794 3.804930 4.463265 3.078697 3.686645 0.961651 1.543056 2.162824 0.000000 2.682983 3.101465 3.117150 0.987789 4.301984 4.491857 4.357175 3.604124 4.134351 4.734242 0.000000 3.070467 3.552013 3.655466 1.543836 4.955903 5.267983 4.888032 4.111405 4.770562 5.108439 0.962041 0.000000 4.262907 4.958738 4.086433 3.108465 4.300999 4.545523 2.692651 1.705841 3.568463 3.082914 2.695366 3.078337 0.000000 4.824920 5.402982 4.606913 3.602613 4.692471 4.751739 3.087679 2.168623 3.971935 3.659059 3.089710 3.601699 0.961586 0.000000 3.534037 4.175739 3.532119 2.191822 4.102729 4.336179 3.142419 2.218834 3.558009 3.545646 1.708714 2.160625 0.986692 1.543252 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:-.9325,-1.9825,-.3837;-1.2517,-2.6554,.2256;.0108,-1.8372,-.1288;-1.7759,-.5596,-.012;1.6344,-1.5572,.2964;1.6669,-1.6378,1.2548;2.0133,1.052,-.2218;1.1285,1.4792,-.1295;1.785,-.5976,.119;2.2074,1.0925,-1.1627;-2.2545,.2793,.1948;-2.8227,.4303,-.5667;-.3963,2.2254,.038;-.3855,2.6338,.9085;-1.0779,1.5149,.1021; 2.1424474 2.0963879 1.1029389 -19.12151 -19.12146 -19.12141 -19.12119 -19.12103 -1.02662 -1.01586 -1.01568 -0.99780 -0.99733 -0.53393 -0.53226 -0.53033 -0.52992 -0.52805 -0.43127 -0.42837 -0.39569 -0.39260 -0.37501 -0.32560 -0.32438 -0.32226 -0.32080 -0.31819 0.01258 0.05281 0.05340 0.08595 0.09205 0.11318 0.12825 0.13276 0.13519 0.15133 0.15607 0.16815 0.17261 0.18761 0.18843 0.19903 0.21629 0.21900 0.23323 0.24224 0.25744 0.26388 0.29540 0.29972 0.30575 0.32099 0.34435 0.36259 0.37936 0.41729 0.47665 0.49793 0.50461 0.53117 0.54370 0.57420 0.58035 0.62143 0.64535 0.64677 0.89020 0.94333 0.94850 0.95628 0.97235 0.97843 1.01422 1.02017 1.02465 1.03244 1.08848 1.09813 1.09932 1.10573 1.11218 1.18996 1.24089 1.26456 1.27464 1.30299 1.31719 1.32059 1.32965 1.36556 1.37197 1.40547 1.41242 1.43365 1.44346 1.45569 1.57452 1.59273 1.60615 1.63080 1.63875 1.68745 1.74859 1.76437 1.78506 1.82209 2.01414 2.02379 2.02867 2.03341 2.05253 2.28288 2.32994 2.33115 2.37892 2.38588 2.59493 2.60252 2.61288 2.63278 2.65154 2.71184 2.73023 2.78420 2.79902 2.80696 3.06938 3.07596 3.09651 3.10796 3.11409 3.11775 3.13303 3.15243 3.16687 3.18598 3.29156 3.30603 3.31430 3.33456 3.35397 3.64060 3.66047 3.71426 3.73541 3.75545 3.88944 3.90603 3.91117 3.92554 3.93626 4.98188 4.99127 4.99678 5.00289 5.02084 5.39846 5.39887 5.40761 5.40958 5.41430 5.66007 5.66975 5.67088 5.67525 5.68301 49.86752 49.87143 49.91987 49.92185 49.94603 1-A. -1.3669 -0.3702 1.6487 2.1734 -36.9405 -34.2833 -28.7193 2.1245 1.3070 -4.7190 -3.6261 -0.9690 4.5951 2.1245 1.3070 -4.7190 -22.8758 -11.4536 3.5791 -13.7563 0.2509 -17.7575 10.7324 4.4607 27.9037 -4.5566 -570.0075 -521.9131 -42.4263 -0.8589 26.3968 35.7989 0.3052 0.5464 -11.1575 -196.3622 -81.4850 -84.3946 -29.1810 -13.6765 -5.7756 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:-.4225,-1.657,1.5709;-.0731,-1.7436,2.4662;.3698,-1.6223,.985;-1.3194,-.1578,1.4104;1.7174,-1.5604,-.1433;2.5253,-1.3039,.3181;1.1905,.433,-1.9479;.4772,1.004,-1.5768;1.5463,-.8361,-.7901;.8201,.0568,-2.7557;-1.7957,.6998,1.3095;-2.7161,.4622,1.1437;-.7694,2.0123,-.8671;-.3894,2.8352,-.536;-1.1381,1.5584,-.073; 0.000000 0.965036 0.000000 0.985963 1.550774 0.000000 1.754372 2.276645 2.275739 0.000000 2.743447 3.169977 1.758633 3.688232 0.000000 3.222331 3.399893 2.278660 4.157943 0.965093 0.000000 4.399034 5.081250 3.674187 4.234006 2.740050 3.151760 0.000000 4.218780 4.919207 3.670376 3.674357 3.188897 3.621065 0.986175 0.000000 3.181792 3.748257 2.270025 3.676181 0.985980 1.550960 1.754384 2.268912 0.000000 4.816687 5.595385 4.124941 4.688295 3.200830 3.769345 0.965056 1.550694 2.277817 0.000000 2.740170 3.205634 3.191634 0.986160 4.422703 4.865047 4.427050 3.686320 4.235064 4.876619 0.000000 3.151838 3.687887 3.727303 1.551218 5.040096 5.592233 4.981990 4.229863 4.857244 5.279620 0.964943 0.000000 4.418969 5.069786 4.235279 3.193521 4.412637 4.822518 2.739197 1.753331 3.671701 3.149151 2.741013 3.199331 0.000000 4.961819 5.484467 4.770593 3.689364 4.890130 5.133923 3.203069 2.277557 4.158089 3.756213 3.153305 3.723739 0.964965 0.000000 3.681393 4.299420 3.675490 2.275604 4.229056 4.665407 3.194376 2.275510 3.667905 3.645043 1.755162 2.274196 0.986213 1.550894 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:2.071,1.015,-.2092;2.6696,1.3218,.4829;1.2233,1.4926,-.0499;1.7942,-.7103,-.0532;-.3265,2.3007,.1452;-.4149,2.6364,1.0457;-2.2864,.4126,-.1733;-1.8727,-.4785,-.0877;-1.0406,1.628,.0471;-2.6332,.4461,-1.0732;1.6117,-1.6736,.0531;1.9839,-2.0918,-.7329;-1.1039,-2.0427,.1032;-1.3129,-2.4178,.9674;-.1249,-1.9233,.1017; 2.0243962 2.0192967 1.0345813 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= 6.64D-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 -5.37761835e-01 -1.45628468e-01 6.48648885e-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 -0.001869482 -0.000716758 -0.000807350 0.000560626 -0.001219452 0.003067345 0.000950943 -0.000406555 -0.000641794 0.000438667 -0.001493287 0.000168258 0.000023833 -0.002468867 -0.000254193 0.002492562 0.000759947 0.001879045 0.002580046 0.000446452 0.000195202 -0.001317236 0.001155765 0.000309212 0.000041468 0.001056133 -0.001191665 -0.001159834 -0.001755166 -0.003374193 0.000939049 0.002162621 0.000639992 -0.003645245 -0.000098075 0.000213007 -0.000767093 -0.000602497 -0.002378361 0.001350791 0.003678583 0.000682858 -0.000619094 -0.000498843 0.001492636 0.003678583 0.001558455 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.395330708487 -382.395348936442 -0.000018227955 -382.395348948005 -0.000000011564 -382.395349180475 -0.000000232470 -382.395349189192 -0.000000008717 -382.395349189541 -0.000000000349 -382.395349189632 -0.000000000091 -382.395349190 7 3.810727570863e+02 -1.310121544311e+03 3.439268900593e+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) PT17560.400S Sat Apr 22 03:25:31 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 -0.771979 0.320206 0.454038 0.441145 -0.760822 0.312962 -0.762540 0.446655 0.448636 0.314663 -0.756611 0.315692 -0.759238 0.315442 0.441750 -0.00000 -19.12281 -19.12273 -19.12261 -19.12256 -19.12250 -1.02306 -1.01393 -1.01380 -0.99850 -0.99839 -0.53372 -0.53111 -0.53063 -0.53022 -0.52890 -0.42943 -0.42619 -0.39420 -0.39078 -0.37191 -0.32637 -0.32437 -0.32284 -0.32254 -0.31949 0.01205 0.05059 0.05119 0.08618 0.09051 0.11053 0.12545 0.13281 0.13501 0.14691 0.15402 0.16703 0.17156 0.18383 0.19504 0.20051 0.21838 0.22072 0.22782 0.23804 0.24644 0.26063 0.28586 0.29200 0.29839 0.30318 0.33144 0.35269 0.35954 0.40038 0.47998 0.49753 0.50144 0.52772 0.53760 0.58628 0.58798 0.59681 0.63730 0.64156 0.88971 0.94744 0.95262 0.96545 0.96692 0.98439 1.01425 1.01981 1.02241 1.02412 1.08411 1.08948 1.09490 1.09594 1.11054 1.21204 1.24192 1.26880 1.28114 1.29371 1.29919 1.30159 1.31838 1.34477 1.35063 1.38230 1.39007 1.40996 1.41626 1.43857 1.55067 1.59409 1.59839 1.62146 1.62591 1.68822 1.74913 1.75878 1.77698 1.80531 2.01776 2.02469 2.02669 2.03158 2.04506 2.26601 2.29956 2.30255 2.34580 2.34740 2.55927 2.56574 2.57108 2.57713 2.58750 2.69461 2.70039 2.73630 2.76241 2.76654 3.07414 3.08173 3.09688 3.10656 3.11138 3.11714 3.13036 3.15000 3.16224 3.17920 3.28972 3.29762 3.31106 3.32503 3.34083 3.64499 3.67464 3.70240 3.72201 3.73790 3.88294 3.89458 3.89854 3.90989 3.91445 4.97747 4.98759 4.98908 4.99191 5.00295 5.37777 5.38848 5.38899 5.40648 5.40870 5.65006 5.65497 5.65609 5.65920 5.67024 49.85831 49.86364 49.90677 49.90738 49.92403 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 -0.758137 0.319495 0.441276 0.433646 -0.755020 0.317281 -0.756450 0.437664 0.436664 0.318113 -0.752252 0.318415 -0.753872 0.317989 0.435188 -0.00000 2.91346013e-01 -1.04458063e-01 6.91175058e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7405 -0.2655 1.7568 1.9249 -32.5902 -34.5711 -28.3749 0.8165 2.6391 5.8459 -0.7448 -2.7257 3.4705 0.8165 2.6391 5.8459 16.7877 -6.7634 2.3189 6.0175 1.7422 -5.5889 -7.6947 0.4504 20.9692 21.1166 -563.7611 -597.8385 -36.6194 16.9482 51.3615 -2.2574 34.0561 4.4658 6.6333 -181.1651 -84.5422 -77.1217 19.0711 -29.7294 -2.7772 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3953492 4.563E-9 8.929E-5 1.991321,-4.4735755,2.4822545,0.3692382,3.5623884,-0.8643173 C01 [X(H10O5)] 0.2221201 0.3396385 0.6393945 -0.000140775 -0.000030019 0.000056115 0.000027006 0.000001085 0.000079263 0.000066573 0.000001806 -0.000095723 -0.000115948 0.000005743 0.000027925 -0.000069264 -0.000219784 0.000177114 -0.000001137 0.000046060 -0.000062474 -0.000032675 0.000074056 0.000103915 -0.000001104 -0.000042253 -0.000064644 0.000107842 0.000159472 -0.000223365 0.000006521 -0.000028514 0.000000129 0.000189789 0.000050584 -0.000061402 -0.000024911 -0.000014806 0.000010389 -0.000063315 -0.000125666 0.000119991 0.000053215 0.000074548 0.000029754 -0.000001817 0.000047688 -0.000096987 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:-.4225,-1.657,1.5709;-.0731,-1.7436,2.4662;.3698,-1.6223,.985;-1.3194,-.1578,1.4104;1.7174,-1.5604,-.1433;2.5253,-1.3039,.3181;1.1905,.433,-1.9479;.4772,1.004,-1.5768;1.5463,-.8361,-.7901;.8201,.0568,-2.7557;-1.7957,.6998,1.3095;-2.7161,.4622,1.1437;-.7694,2.0123,-.8671;-.3894,2.8352,-.536;-1.1381,1.5584,-.073; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF5 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:-.4225,-1.657,1.5709;-.0731,-1.7436,2.4662;.3698,-1.6223,.985;-1.3194,-.1578,1.4104;1.7174,-1.5604,-.1433;2.5253,-1.3039,.3181;1.1905,.433,-1.9479;.4772,1.004,-1.5768;1.5463,-.8361,-.7901;.8201,.0568,-2.7557;-1.7957,.6998,1.3095;-2.7161,.4622,1.1437;-.7694,2.0123,-.8671;-.3894,2.8352,-.536;-1.1381,1.5584,-.073; Optimization 5H2O-solo/ CONF5 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/CONF5/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 4 5 5 7 7 7 8 11 11 13 13 2 3 4 5 11 6 9 8 9 10 13 12 15 14 15 0.965 0.986 1.7544 1.7586 0.9862 0.9651 0.986 0.9862 1.7544 0.9651 1.7533 0.9649 1.7552 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 3 3 6 8 8 9 4 4 12 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 4 4 6 9 9 9 10 10 12 15 15 14 15 15 105.2794 110.2865 109.0481 110.1278 108.2853 105.2916 108.493 105.2536 110.3808 105.3141 108.9691 110.0314 110.4441 109.0919 105.277 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 1 7 5 11 1 1 7 5 11 3 4 8 9 15 3 4 8 9 15 5 11 13 7 13 5 11 13 7 13 13 7 1 4 5 13 7 1 4 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.2333 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 178.4157 178.7866 178.9395 178.7886 182.9807 181.125 178.6758 181.4729 178.4799 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 4 4 2 2 3 3 3 3 6 6 9 9 10 10 4 4 12 12 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 11 5 5 5 5 11 11 11 11 7 7 7 7 13 13 13 13 13 13 13 13 6 9 6 9 12 15 12 15 8 10 8 10 14 15 14 15 8 14 8 14 -20.53 -135.3492 98.5363 -16.2829 -115.3059 126.6107 129.9013 11.8179 16.3559 -98.1126 -101.6171 143.9144 103.3418 -11.526 -138.4271 106.705 0.756 -117.964 -113.8377 127.4423 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. -0.00006 0.00016 0.00147 0.00176 0.00316 0.00354 0.00386 0.00656 0.00743 0.00969 0.01070 0.01297 0.01322 0.01452 0.01481 0.01707 0.01788 0.01843 0.01865 0.01920 0.01971 0.02002 0.02170 0.02266 0.06173 0.06704 0.06766 0.06926 0.07211 0.43783 0.43796 0.45060 0.45714 0.45797 0.52661 0.52691 0.52703 0.52715 0.52725 Angle between quadratic step and forces= 83.48 degrees. 1 2 3 0.02562666 0.00038153 0.00000004 0.00028041 0.00006937 0.00006937 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 1.82365 1.86320 3.31528 3.32333 1.86357 1.82376 1.86323 1.86360 3.31531 1.82369 3.31332 1.82348 3.31678 1.82352 1.86367 1.83747 1.92486 1.90325 1.92209 1.88994 1.83769 1.89356 1.83702 1.92651 1.83808 1.90187 1.92041 1.92761 1.90401 1.83743 3.11076 3.11394 3.12041 3.12308 3.12045 3.19362 3.16123 3.11848 3.16730 3.11506 -0.35832 -2.36229 1.71978 -0.28419 -2.01247 2.20977 2.26721 0.20626 0.28547 -1.71239 -1.77355 2.51178 1.80366 -0.20117 -2.41601 1.86235 0.01319 -2.05886 -1.98684 2.22429 0.00009 0.00017 0.00001 0.00005 -0.00004 -0.00001 0.00022 -0.00005 -0.00003 0.00000 -0.00000 0.00003 -0.00004 0.00009 -0.00014 0.00002 0.00000 -0.00005 0.00002 0.00008 -0.00008 0.00002 0.00000 -0.00002 -0.00006 0.00010 -0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00004 -0.00001 -0.00012 0.00001 -0.00005 0.00004 -0.00005 -0.00001 0.00004 -0.00002 0.00003 -0.00004 0.00000 -0.00000 -0.00002 0.00001 -0.00001 -0.00004 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.00025 0.00176 0.00193 -0.00015 0.00004 0.00077 -0.00006 -0.00241 0.00003 -0.00057 0.00009 -0.00242 0.00016 -0.00020 -0.00073 -0.00303 -0.00679 0.00065 0.01193 -0.00106 0.00146 -0.00005 -0.00820 -0.00042 0.00577 -0.00129 -0.00382 0.00311 -0.00003 0.00421 -0.00374 0.00027 -0.00450 0.00067 -0.00486 0.00148 -0.00422 0.00310 0.00220 0.03916 0.03291 0.03055 0.02430 -0.00025 -0.00153 0.00677 0.00549 -0.04653 -0.04178 -0.05277 -0.04801 0.04787 0.04893 0.04041 0.04147 -0.03682 -0.03377 -0.03929 -0.03624 0.00022 0.00026 0.00179 0.00195 -0.00013 0.00004 0.00076 -0.00008 -0.00242 0.00003 -0.00059 0.00009 -0.00242 0.00016 -0.00020 -0.00075 -0.00303 -0.00684 0.00066 0.01180 -0.00103 0.00123 -0.00001 -0.00813 -0.00041 0.00568 -0.00127 -0.00379 0.00293 0.00005 0.00413 -0.00382 0.00005 -0.00469 0.00050 -0.00486 0.00140 -0.00427 0.00303 0.00213 0.03913 0.03294 0.03055 0.02436 -0.00024 -0.00151 0.00675 0.00548 -0.04655 -0.04178 -0.05278 -0.04801 0.04784 0.04894 0.04036 0.04146 -0.03689 -0.03380 -0.03931 -0.03622 1.82387 1.86346 3.31707 3.32528 1.86344 1.82380 1.86399 1.86352 3.31289 1.82372 3.31272 1.82357 3.31435 1.82368 1.86347 1.83673 1.92183 1.89641 1.92276 1.90174 1.83665 1.89479 1.83701 1.91838 1.83766 1.90755 1.91914 1.92382 1.90694 1.83748 3.11489 3.11012 3.12046 3.11840 3.12095 3.18876 3.16263 3.11421 3.17033 3.11720 -0.31918 -2.32935 1.75034 -0.25983 -2.01271 2.20826 2.27395 0.21174 0.23891 -1.75417 -1.82633 2.46377 1.85150 -0.15223 -2.37564 1.90381 -0.02369 -2.09266 -2.02615 2.18807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000055 0.090691 0.025576 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.262041e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 202.7288091867 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) -0.0095686876 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965036 0.000000 0.985963 1.550774 0.000000 1.754372 2.276645 2.275739 0.000000 2.743447 3.169977 1.758633 3.688232 0.000000 3.222331 3.399893 2.278660 4.157943 0.965093 0.000000 4.399034 5.081250 3.674187 4.234006 2.740050 3.151760 0.000000 4.218780 4.919207 3.670376 3.674357 3.188897 3.621065 0.986175 0.000000 3.181792 3.748257 2.270025 3.676181 0.985980 1.550960 1.754384 2.268912 0.000000 4.816687 5.595385 4.124941 4.688295 3.200830 3.769345 0.965056 1.550694 2.277817 0.000000 2.740170 3.205634 3.191634 0.986160 4.422703 4.865047 4.427050 3.686320 4.235064 4.876619 0.000000 3.151838 3.687887 3.727303 1.551218 5.040096 5.592233 4.981990 4.229863 4.857244 5.279620 0.964943 0.000000 4.418969 5.069786 4.235279 3.193521 4.412637 4.822518 2.739197 1.753331 3.671701 3.149151 2.741013 3.199331 0.000000 4.961819 5.484467 4.770593 3.689364 4.890130 5.133923 3.203069 2.277557 4.158089 3.756213 3.153305 3.723739 0.964965 0.000000 3.681393 4.299420 3.675490 2.275604 4.229056 4.665407 3.194376 2.275510 3.667905 3.645043 1.755162 2.274196 0.986213 1.550894 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:2.071,1.015,-.2092;2.6696,1.3218,.4829;1.2233,1.4926,-.0499;1.7942,-.7103,-.0532;-.3265,2.3007,.1452;-.4149,2.6364,1.0457;-2.2864,.4126,-.1733;-1.8727,-.4785,-.0877;-1.0406,1.628,.0471;-2.6332,.4461,-1.0732;1.6117,-1.6736,.0531;1.9839,-2.0918,-.7329;-1.1039,-2.0427,.1032;-1.3129,-2.4178,.9674;-.1249,-1.9233,.1017; 2.0243962 2.0192967 1.0345813 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= 6.64D-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 -382.395349189634 -382.395349190 1 3.810727538759e+02 -1.310121541829e+03 3.439268907882e+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= 2.12D+01 1.68D+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= 1.02D+00 1.95D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 7.69D-03 1.45D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 1.92D-05 5.73D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 3.05D-08 2.36D-05. 20 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 3.09D-11 5.85D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 2.25D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 1.17D-15 Solved reduced A of dimension 248 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.357 -0.014 55.118 0.306 0.179 48.269 50.675 0.053 50.362 0.381 0.607 46.402 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1765.400S Sat Apr 22 03:34:27 2023 -19.12281 -19.12273 -19.12261 -19.12256 -19.12250 -1.02306 -1.01393 -1.01380 -0.99850 -0.99839 -0.53372 -0.53111 -0.53063 -0.53022 -0.52890 -0.42943 -0.42619 -0.39420 -0.39078 -0.37191 -0.32637 -0.32437 -0.32284 -0.32254 -0.31949 0.01205 0.05059 0.05119 0.08618 0.09051 0.11053 0.12545 0.13281 0.13501 0.14691 0.15402 0.16703 0.17156 0.18383 0.19504 0.20051 0.21838 0.22072 0.22782 0.23804 0.24644 0.26063 0.28586 0.29200 0.29839 0.30318 0.33144 0.35269 0.35954 0.40038 0.47998 0.49753 0.50144 0.52772 0.53760 0.58628 0.58798 0.59681 0.63730 0.64156 0.88971 0.94744 0.95262 0.96545 0.96692 0.98439 1.01425 1.01981 1.02241 1.02412 1.08411 1.08948 1.09490 1.09594 1.11054 1.21204 1.24192 1.26880 1.28114 1.29371 1.29919 1.30159 1.31838 1.34477 1.35063 1.38230 1.39007 1.40996 1.41626 1.43857 1.55067 1.59409 1.59839 1.62146 1.62591 1.68822 1.74913 1.75878 1.77698 1.80531 2.01776 2.02469 2.02669 2.03158 2.04506 2.26601 2.29956 2.30255 2.34580 2.34740 2.55927 2.56574 2.57108 2.57713 2.58750 2.69461 2.70039 2.73630 2.76241 2.76654 3.07414 3.08173 3.09688 3.10656 3.11138 3.11714 3.13036 3.15000 3.16224 3.17920 3.28972 3.29762 3.31106 3.32503 3.34083 3.64499 3.67464 3.70240 3.72201 3.73790 3.88294 3.89458 3.89854 3.90989 3.91445 4.97747 4.98759 4.98908 4.99191 5.00295 5.37777 5.38848 5.38899 5.40648 5.40870 5.65006 5.65497 5.65609 5.65920 5.67024 49.85831 49.86364 49.90677 49.90738 49.92403 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 -0.758136 0.319495 0.441276 0.433646 -0.755021 0.317281 -0.756450 0.437664 0.436664 0.318113 -0.752252 0.318414 -0.753871 0.317989 0.435188 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O 0.002634 -0.001076 -0.000673 -0.000191 -0.000695 -0.00000 2.91345879e-01 -1.04458508e-01 6.91175134e-01 5.53565951e+01 -1.43773597e-02 5.51175701e+01 3.05832468e-01 1.78777181e-01 4.82691734e+01 -28.8066 -22.0275 -0.0005 0.0007 0.0011 5.3152 22.0925 33.5318 63.5931 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 -16.2152 23.7061 63.5531 64.4139 175.8011 208.8295 212.3162 215.2727 220.0122 239.1052 259.7161 271.0705 272.1620 276.2729 413.1409 424.1118 457.1073 465.5085 513.1928 676.8055 688.4778 783.4922 807.8761 873.5322 1598.1786 1610.4354 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0.139970e+01 0.146034 0.336255 11 0.137049e+01 0.136875 0.315167 12 0.136783e+01 0.136031 0.313223 13 0.135801e+01 0.132904 0.306024 14 0.115767e+01 0.063583 0.146405 15 0.114833e+01 0.060066 0.138308 16 0.112379e+01 0.050686 0.116710 17 0.111829e+01 0.048556 0.111803 18 0.109175e+01 0.038122 0.087779 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.422025e+06 5.625338 12.952819 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7405 -0.2655 1.7568 1.9249 -32.5902 -34.5711 -28.3749 0.8165 2.6391 5.8459 -0.7448 -2.7257 3.4705 0.8165 2.6391 5.8459 16.7877 -6.7634 2.3189 6.0175 1.7423 -5.5889 -7.6948 0.4504 20.9692 21.1166 -563.7612 -597.8386 -36.6194 16.9482 51.3615 -2.2574 34.0561 4.4659 6.6333 -181.1651 -84.5423 -77.1217 19.0711 -29.7294 -2.7772 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3953492 2.967E-9 8.93E-5 0.1200124 0.1322233 -382.2631259 -382.2621817 -382.3129759 1.9913204,-4.4735764,2.482256,0.3692381,3.5623891,-0.8643173 C01 [X(H10O5)] 0.2221199 0.3396389 0.6393944 -0.9663513 0.103078 0.2592728 0.1076676 -1.0788164 0.0373438 0.2256973 0.0307016 -0.8932156 0.31705 0.0242821 -0.0854309 0.0140425 0.4321322 0.0082088 -0.0243635 0.0027468 0.3417258 0.7441992 0.0409614 -0.3583197 0.0464211 0.4164257 -0.0265724 -0.3863768 -0.0085958 0.6886108 0.5996114 -0.3815526 0.0529829 -0.3464819 0.819056 -0.0695031 0.0442949 -0.0738013 0.4323469 -0.9213477 0.1606419 0.1321768 0.1774028 -0.8940767 0.1709192 0.1185701 0.153301 -1.1229587 0.3349822 -0.04899 -0.0442776 -0.0948998 0.3540129 -0.0042518 -0.0106954 0.0255986 0.3954688 -0.8610559 0.1823796 0.1776057 0.1657338 -1.1120251 0.0783254 0.1560144 0.0894652 -0.9616771 0.6655605 -0.2546878 -0.2373504 -0.274971 0.667109 0.1786447 -0.2682597 0.1971971 0.5193117 0.4070297 -0.182414 0.1334487 -0.1538007 0.7016815 -0.3090436 0.1075174 -0.3290959 0.7430175 0.3307453 -0.0018972 -0.0948695 0.0262634 0.4013486 -0.0116778 -0.0440053 -0.0354906 0.3508926 -0.8792794 0.1792597 0.0930573 0.2142314 -1.0074276 0.1678613 0.0964911 0.1582977 -1.0498632 0.3290111 -0.0264314 -0.0213133 -0.08975 0.3265618 0.0011066 -0.0179434 0.0070567 0.4286051 -1.0465972 0.0944936 0.2002132 0.0971128 -0.9594003 0.1452124 0.2151288 0.1730895 -0.9275833 0.410502 -0.0285048 0.0119024 -0.0398408 0.3537307 -0.0332966 -0.0109594 -0.0901802 0.3209121 0.5359402 0.1393813 -0.2190985 0.1508688 0.5796879 -0.3332768 -0.2011107 -0.3002903 0.7344065 52.5906266|-2.3531003|52.9366221|-2.4079392|-2.2114434|53.2160899 -0.000140735 -0.000030024 0.000056126 0.000026998 0.000001083 0.000079235 0.000066550 0.000001801 -0.000095701 -0.000115990 0.000005800 0.000027925 -0.000069277 -0.000219818 0.000177109 -0.000001109 0.000046068 -0.000062453 -0.000032633 0.000074045 0.000103929 -0.000001134 -0.000042231 -0.000064624 0.000107824 0.000159505 -0.000223392 0.000006510 -0.000028531 0.000000104 0.000189770 0.000050525 -0.000061408 -0.000024868 -0.000014801 0.000010403 -0.000063299 -0.000125662 0.000120024 0.000053194 0.000074522 0.000029745 -0.000001802 0.000047718 -0.000097021 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:-.4225,-1.657,1.5709;-.0731,-1.7436,2.4662;.3698,-1.6223,.985;-1.3194,-.1578,1.4104;1.7174,-1.5604,-.1433;2.5253,-1.3039,.3181;1.1905,.433,-1.9479;.4772,1.004,-1.5768;1.5463,-.8361,-.7901;.8201,.0568,-2.7557;-1.7957,.6998,1.3095;-2.7161,.4622,1.1437;-.7694,2.0123,-.8671;-.3894,2.8352,-.536;-1.1381,1.5584,-.073; 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:-.4225,-1.657,1.5709;-.0731,-1.7436,2.4662;.3698,-1.6223,.985;-1.3194,-.1578,1.4104;1.7174,-1.5604,-.1433;2.5253,-1.3039,.3181;1.1905,.433,-1.9479;.4772,1.004,-1.5768;1.5463,-.8361,-.7901;.8201,.0568,-2.7557;-1.7957,.6998,1.3095;-2.7161,.4622,1.1437;-.7694,2.0123,-.8671;-.3894,2.8352,-.536;-1.1381,1.5584,-.073; 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/ CONF5 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 25 202.7288091867 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) -0.0095686876 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965036 0.000000 0.985963 1.550774 0.000000 1.754372 2.276645 2.275739 0.000000 2.743447 3.169977 1.758633 3.688232 0.000000 3.222331 3.399893 2.278660 4.157943 0.965093 0.000000 4.399034 5.081250 3.674187 4.234006 2.740050 3.151760 0.000000 4.218780 4.919207 3.670376 3.674357 3.188897 3.621065 0.986175 0.000000 3.181792 3.748257 2.270025 3.676181 0.985980 1.550960 1.754384 2.268912 0.000000 4.816687 5.595385 4.124941 4.688295 3.200830 3.769345 0.965056 1.550694 2.277817 0.000000 2.740170 3.205634 3.191634 0.986160 4.422703 4.865047 4.427050 3.686320 4.235064 4.876619 0.000000 3.151838 3.687887 3.727303 1.551218 5.040096 5.592233 4.981990 4.229863 4.857244 5.279620 0.964943 0.000000 4.418969 5.069786 4.235279 3.193521 4.412637 4.822518 2.739197 1.753331 3.671701 3.149151 2.741013 3.199331 0.000000 4.961819 5.484467 4.770593 3.689364 4.890130 5.133923 3.203069 2.277557 4.158089 3.756213 3.153305 3.723739 0.964965 0.000000 3.681393 4.299420 3.675490 2.275604 4.229056 4.665407 3.194376 2.275510 3.667905 3.645043 1.755162 2.274196 0.986213 1.550894 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:2.071,1.015,-.2092;2.6696,1.3218,.4829;1.2233,1.4926,-.0499;1.7942,-.7103,-.0532;-.3265,2.3007,.1452;-.4149,2.6364,1.0457;-2.2864,.4126,-.1733;-1.8727,-.4785,-.0877;-1.0406,1.628,.0471;-2.6332,.4461,-1.0732;1.6117,-1.6736,.0531;1.9839,-2.0918,-.7329;-1.1039,-2.0427,.1032;-1.3129,-2.4178,.9674;-.1249,-1.9233,.1017; 2.0243962 2.0192967 1.0345813 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= 6.64D-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 -382.395349189639 -382.395349190 1 3.810727586927e+02 -1.310121543245e+03 3.439268873868e+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. PT58.700S Sat Apr 22 03:34:44 2023 -19.12281 -19.12273 -19.12261 -19.12256 -19.12250 -1.02306 -1.01393 -1.01380 -0.99850 -0.99839 -0.53372 -0.53111 -0.53063 -0.53022 -0.52890 -0.42943 -0.42619 -0.39420 -0.39078 -0.37191 -0.32637 -0.32437 -0.32284 -0.32254 -0.31949 0.01205 0.05059 0.05119 0.08618 0.09051 0.11053 0.12545 0.13281 0.13501 0.14691 0.15402 0.16703 0.17156 0.18383 0.19504 0.20051 0.21838 0.22072 0.22782 0.23804 0.24644 0.26063 0.28586 0.29200 0.29839 0.30318 0.33144 0.35269 0.35954 0.40038 0.47998 0.49753 0.50144 0.52772 0.53760 0.58628 0.58798 0.59681 0.63730 0.64156 0.88971 0.94744 0.95262 0.96545 0.96692 0.98439 1.01425 1.01981 1.02241 1.02412 1.08411 1.08948 1.09490 1.09594 1.11054 1.21204 1.24192 1.26880 1.28114 1.29371 1.29919 1.30159 1.31838 1.34477 1.35063 1.38230 1.39007 1.40996 1.41626 1.43857 1.55067 1.59409 1.59839 1.62146 1.62591 1.68822 1.74913 1.75878 1.77698 1.80531 2.01776 2.02469 2.02669 2.03158 2.04506 2.26601 2.29956 2.30255 2.34580 2.34740 2.55927 2.56574 2.57108 2.57713 2.58750 2.69461 2.70039 2.73630 2.76241 2.76654 3.07414 3.08173 3.09688 3.10656 3.11138 3.11714 3.13036 3.15000 3.16224 3.17920 3.28972 3.29762 3.31106 3.32503 3.34083 3.64499 3.67464 3.70240 3.72201 3.73790 3.88294 3.89458 3.89854 3.90989 3.91445 4.97747 4.98759 4.98908 4.99191 5.00295 5.37777 5.38848 5.38899 5.40648 5.40870 5.65006 5.65497 5.65609 5.65920 5.67024 49.85831 49.86364 49.90677 49.90738 49.92403 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 -0.758137 0.319495 0.441276 0.433646 -0.755020 0.317281 -0.756450 0.437664 0.436664 0.318113 -0.752252 0.318415 -0.753872 0.317989 0.435188 -0.00000 0.7405 -0.2655 1.7568 1.9249 -32.5902 -34.5711 -28.3749 0.8165 2.6391 5.8459 -0.7448 -2.7257 3.4705 0.8165 2.6391 5.8459 16.7878 -6.7634 2.3189 6.0175 1.7422 -5.5889 -7.6947 0.4504 20.9692 21.1166 -563.7611 -597.8385 -36.6194 16.9482 51.3615 -2.2574 34.0561 4.4658 6.6333 -181.1650 -84.5422 -77.1217 19.0711 -29.7294 -2.7772 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3953492 RMSD=4.399e-09 Dipole=0.2221202,0.3396384,0.6393946 Quadrupole=1.9913212,-4.4735753,2.4822541,0.3692383,3.5623879,-0.8643172 PG=C01 [X(H10O5)] 0 -0.422466708 -1.6569858774 1.5708722889 0 -0.0730531813 -1.7436489766 2.4662458665 0 0.3698005146 -1.6222514623 0.9850152886 0 -1.3193938661 -0.1577885552 1.4104070312 0 1.7173690552 -1.5603673279 -0.1432661078 0 2.5253099699 -1.3039359111 0.3181223457 0 1.1904932455 0.4330148154 -1.9479003118 0 0.477192772 1.0040048022 -1.5768011524 0 1.5462662202 -0.8361352915 -0.7900799458 0 0.8200833386 0.0567969753 -2.7557304966 0 -1.795678562 0.6998091622 1.3094554406 0 -2.7160965338 0.462179205 1.1436900234 0 -0.7693595821 2.0122567118 -0.8670793789 0 -0.3893723001 2.8351684759 -0.5360453592 0 -1.138075445 1.5583513254 -0.0729541781 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:-.4225,-1.657,1.5709;-.0731,-1.7436,2.4662;.3698,-1.6223,.985;-1.3194,-.1578,1.4104;1.7174,-1.5604,-.1433;2.5253,-1.3039,.3181;1.1905,.433,-1.9479;.4772,1.004,-1.5768;1.5463,-.8361,-.7901;.8201,.0568,-2.7557;-1.7957,.6998,1.3095;-2.7161,.4622,1.1437;-.7694,2.0123,-.8671;-.3894,2.8352,-.536;-1.1381,1.5584,-.073; 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/ CONF5 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 25 202.7288091867 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) -0.0095686876 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965036 0.000000 0.985963 1.550774 0.000000 1.754372 2.276645 2.275739 0.000000 2.743447 3.169977 1.758633 3.688232 0.000000 3.222331 3.399893 2.278660 4.157943 0.965093 0.000000 4.399034 5.081250 3.674187 4.234006 2.740050 3.151760 0.000000 4.218780 4.919207 3.670376 3.674357 3.188897 3.621065 0.986175 0.000000 3.181792 3.748257 2.270025 3.676181 0.985980 1.550960 1.754384 2.268912 0.000000 4.816687 5.595385 4.124941 4.688295 3.200830 3.769345 0.965056 1.550694 2.277817 0.000000 2.740170 3.205634 3.191634 0.986160 4.422703 4.865047 4.427050 3.686320 4.235064 4.876619 0.000000 3.151838 3.687887 3.727303 1.551218 5.040096 5.592233 4.981990 4.229863 4.857244 5.279620 0.964943 0.000000 4.418969 5.069786 4.235279 3.193521 4.412637 4.822518 2.739197 1.753331 3.671701 3.149151 2.741013 3.199331 0.000000 4.961819 5.484467 4.770593 3.689364 4.890130 5.133923 3.203069 2.277557 4.158089 3.756213 3.153305 3.723739 0.964965 0.000000 3.681393 4.299420 3.675490 2.275604 4.229056 4.665407 3.194376 2.275510 3.667905 3.645043 1.755162 2.274196 0.986213 1.550894 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:2.071,1.015,-.2092;2.6696,1.3218,.4829;1.2233,1.4926,-.0499;1.7942,-.7103,-.0532;-.3265,2.3007,.1452;-.4149,2.6364,1.0457;-2.2864,.4126,-.1733;-1.8727,-.4785,-.0877;-1.0406,1.628,.0471;-2.6332,.4461,-1.0732;1.6117,-1.6736,.0531;1.9839,-2.0918,-.7329;-1.1039,-2.0427,.1032;-1.3129,-2.4178,.9674;-.1249,-1.9233,.1017; 2.0243962 2.0192967 1.0345813 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= 6.64D-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 -382.395349189639 -382.395349190 1 3.810727586927e+02 -1.310121543245e+03 3.439268873868e+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 8.0207 154.58 0.0209 0.000 25 26 0.67810 25 27 -0.12619 -382.100593296 2 Singlet-A 8.0992 153.08 0.0084 0.000 22 28 0.10417 24 26 0.68017 3 Singlet-A 8.1237 152.62 0.0619 0.000 22 28 0.10468 23 26 0.67225 23 27 0.12250 4 Singlet-A 8.1585 151.97 0.1548 0.000 22 26 0.67212 23 28 0.10954 24 28 0.10612 5 Singlet-A 8.2139 150.94 0.1959 0.000 21 26 0.67205 25 28 -0.10350 6 Singlet-A 9.1368 135.70 0.0058 0.000 21 27 -0.10395 21 30 0.10643 25 26 0.15884 25 27 0.62546 7 Singlet-A 9.1758 135.12 0.0205 0.000 20 26 -0.18241 21 26 0.10815 21 27 0.21202 21 28 0.11348 22 28 -0.10937 24 26 0.10934 24 28 -0.13422 25 28 0.55207 25 30 0.11483 8 Singlet-A 9.2105 134.61 0.0088 0.000 20 26 0.16611 21 26 0.14139 22 27 -0.21025 22 28 0.30270 23 27 -0.23266 23 28 -0.10032 23 29 0.15843 24 26 -0.11938 24 27 0.24552 24 28 0.26105 25 28 0.20526 9 Singlet-A 9.2129 134.58 0.0112 0.000 22 28 0.31643 23 26 -0.17601 23 27 0.51627 24 27 -0.14022 24 28 0.11458 10 Singlet-A 9.2183 134.50 0.0280 0.000 20 26 -0.14145 21 27 0.18908 22 26 -0.17423 22 27 0.21446 23 28 0.41377 24 28 0.37095 11 Singlet-A 9.3317 132.86 0.0401 0.000 20 26 -0.12371 21 28 0.16393 23 27 0.18830 24 27 0.57036 25 28 -0.23454 12 Singlet-A 9.3642 132.40 0.0119 0.000 20 26 -0.17471 21 27 -0.25182 21 28 0.13417 22 27 0.38653 22 28 0.35787 23 27 -0.17846 24 28 -0.21014 13 Singlet-A 9.3678 132.35 0.0334 0.000 21 27 0.15189 21 28 -0.18446 22 27 -0.25386 22 28 0.21430 23 28 0.38606 24 28 -0.37244 25 27 0.10100 14 Singlet-A 9.3827 132.14 0.0032 0.000 21 27 0.48290 22 28 0.22422 23 27 -0.17113 23 28 -0.30168 24 27 -0.14187 25 27 0.15507 25 28 -0.15965 15 Singlet-A 9.4070 131.80 0.0026 0.000 20 26 -0.16893 21 28 0.50892 22 27 -0.32882 23 28 0.14663 24 27 -0.16025 25 28 -0.10112 16 Singlet-A 9.5457 129.89 0.0054 0.000 20 26 0.55411 21 27 0.11040 21 28 0.30910 22 27 0.20778 17 Singlet-A 9.9388 124.75 0.0719 0.000 19 26 0.64260 20 28 0.21631 18 Singlet-A 10.0113 123.84 0.0606 0.000 18 26 0.56730 20 27 0.23816 21 29 0.11107 22 29 0.11986 25 29 0.12493 25 30 0.17620 19 Singlet-A 10.0698 123.12 0.0071 0.000 19 26 0.12700 22 29 -0.10431 23 28 0.10344 23 29 0.49644 25 29 -0.33317 25 30 -0.15120 20 Singlet-A 10.0956 122.81 0.0045 0.000 18 26 0.15633 21 29 -0.18239 22 28 -0.11380 22 29 -0.32859 22 30 -0.10562 23 27 -0.11763 23 29 -0.12976 24 29 0.45194 25 29 -0.15556 PT1773.500S Sat Apr 22 03:42:09 2023 -19.12281 -19.12273 -19.12261 -19.12256 -19.12250 -1.02306 -1.01393 -1.01380 -0.99850 -0.99839 -0.53372 -0.53111 -0.53063 -0.53022 -0.52890 -0.42943 -0.42619 -0.39420 -0.39078 -0.37191 -0.32637 -0.32437 -0.32284 -0.32254 -0.31949 0.01205 0.05059 0.05119 0.08618 0.09051 0.11053 0.12545 0.13281 0.13501 0.14691 0.15402 0.16703 0.17156 0.18383 0.19504 0.20051 0.21838 0.22072 0.22782 0.23804 0.24644 0.26063 0.28586 0.29200 0.29839 0.30318 0.33144 0.35269 0.35954 0.40038 0.47998 0.49753 0.50144 0.52772 0.53760 0.58628 0.58798 0.59681 0.63730 0.64156 0.88971 0.94744 0.95262 0.96545 0.96692 0.98439 1.01425 1.01981 1.02241 1.02412 1.08411 1.08948 1.09490 1.09594 1.11054 1.21204 1.24192 1.26880 1.28114 1.29371 1.29919 1.30159 1.31838 1.34477 1.35063 1.38230 1.39007 1.40996 1.41626 1.43857 1.55067 1.59409 1.59839 1.62146 1.62591 1.68822 1.74913 1.75878 1.77698 1.80531 2.01776 2.02469 2.02669 2.03158 2.04506 2.26601 2.29956 2.30255 2.34580 2.34740 2.55927 2.56574 2.57108 2.57713 2.58750 2.69461 2.70039 2.73630 2.76241 2.76654 3.07414 3.08173 3.09688 3.10656 3.11138 3.11714 3.13036 3.15000 3.16224 3.17920 3.28972 3.29762 3.31106 3.32503 3.34083 3.64499 3.67464 3.70240 3.72201 3.73790 3.88294 3.89458 3.89854 3.90989 3.91445 4.97747 4.98759 4.98908 4.99191 5.00295 5.37777 5.38848 5.38899 5.40648 5.40870 5.65006 5.65497 5.65609 5.65920 5.67024 49.85831 49.86364 49.90677 49.90738 49.92403 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 -0.758137 0.319495 0.441276 0.433646 -0.755020 0.317281 -0.756450 0.437664 0.436664 0.318113 -0.752252 0.318415 -0.753872 0.317989 0.435188 -0.00000 0.7405 -0.2655 1.7568 1.9249 -32.5902 -34.5711 -28.3749 0.8165 2.6391 5.8459 -0.7448 -2.7257 3.4705 0.8165 2.6391 5.8459 16.7878 -6.7634 2.3189 6.0175 1.7422 -5.5889 -7.6947 0.4504 20.9692 21.1166 -563.7611 -597.8385 -36.6194 16.9482 51.3615 -2.2574 34.0561 4.4658 6.6333 -181.1650 -84.5422 -77.1217 19.0711 -29.7294 -2.7772 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3953492 RMSD=4.399e-09 PG=C01[X(H10O5)] 0 -0.422466708 -1.6569858774 1.5708722889 0 -0.0730531813 -1.7436489766 2.4662458665 0 0.3698005146 -1.6222514623 0.9850152886 0 -1.3193938661 -0.1577885552 1.4104070312 0 1.7173690552 -1.5603673279 -0.1432661078 0 2.5253099699 -1.3039359111 0.3181223457 0 1.1904932455 0.4330148154 -1.9479003118 0 0.477192772 1.0040048022 -1.5768011524 0 1.5462662202 -0.8361352915 -0.7900799458 0 0.8200833386 0.0567969753 -2.7557304966 0 -1.795678562 0.6998091622 1.3094554406 0 -2.7160965338 0.462179205 1.1436900234 0 -0.7693595821 2.0122567118 -0.8670793789 0 -0.3893723001 2.8351684759 -0.5360453592 0 -1.138075445 1.5583513254 -0.0729541781 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:-.4225,-1.657,1.5709;-.0731,-1.7436,2.4662;.3698,-1.6223,.985;-1.3194,-.1578,1.4104;1.7174,-1.5604,-.1433;2.5253,-1.3039,.3181;1.1905,.433,-1.9479;.4772,1.004,-1.5768;1.5463,-.8361,-.7901;.8201,.0568,-2.7557;-1.7957,.6998,1.3095;-2.7161,.4622,1.1437;-.7694,2.0123,-.8671;-.3894,2.8352,-.536;-1.1381,1.5584,-.073; 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/ CONF5 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 25 202.7288091867 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) -0.0095686876 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965036 0.000000 0.985963 1.550774 0.000000 1.754372 2.276645 2.275739 0.000000 2.743447 3.169977 1.758633 3.688232 0.000000 3.222331 3.399893 2.278660 4.157943 0.965093 0.000000 4.399034 5.081250 3.674187 4.234006 2.740050 3.151760 0.000000 4.218780 4.919207 3.670376 3.674357 3.188897 3.621065 0.986175 0.000000 3.181792 3.748257 2.270025 3.676181 0.985980 1.550960 1.754384 2.268912 0.000000 4.816687 5.595385 4.124941 4.688295 3.200830 3.769345 0.965056 1.550694 2.277817 0.000000 2.740170 3.205634 3.191634 0.986160 4.422703 4.865047 4.427050 3.686320 4.235064 4.876619 0.000000 3.151838 3.687887 3.727303 1.551218 5.040096 5.592233 4.981990 4.229863 4.857244 5.279620 0.964943 0.000000 4.418969 5.069786 4.235279 3.193521 4.412637 4.822518 2.739197 1.753331 3.671701 3.149151 2.741013 3.199331 0.000000 4.961819 5.484467 4.770593 3.689364 4.890130 5.133923 3.203069 2.277557 4.158089 3.756213 3.153305 3.723739 0.964965 0.000000 3.681393 4.299420 3.675490 2.275604 4.229056 4.665407 3.194376 2.275510 3.667905 3.645043 1.755162 2.274196 0.986213 1.550894 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:2.071,1.015,-.2092;2.6696,1.3218,.4829;1.2233,1.4926,-.0499;1.7942,-.7103,-.0532;-.3265,2.3007,.1452;-.4149,2.6364,1.0457;-2.2864,.4126,-.1733;-1.8727,-.4785,-.0877;-1.0406,1.628,.0471;-2.6332,.4461,-1.0732;1.6117,-1.6736,.0531;1.9839,-2.0918,-.7329;-1.1039,-2.0427,.1032;-1.3129,-2.4178,.9674;-.1249,-1.9233,.1017; 2.0243962 2.0192967 1.0345813 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= 4.76D-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 -382.399303418526 -382.408799835369 -0.009496416843 -382.408842652310 -0.000042816941 -382.408851198580 -0.000008546269 -382.408856156224 -0.000004957644 -382.408856190890 -0.000000034666 -382.408856190934 -0.000000000045 -382.408856191012 -0.000000000077 -382.408856191011 0.000000000001 -382.408856191 9 3.810425181631e+02 -1.310189555698e+03 3.440116333680e+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. PT428.100S Sat Apr 22 03:44:14 2023 -19.12259 -19.12250 -19.12240 -19.12234 -19.12229 -1.02210 -1.01294 -1.01282 -0.99744 -0.99733 -0.53262 -0.53005 -0.52953 -0.52913 -0.52782 -0.42953 -0.42627 -0.39443 -0.39099 -0.37231 -0.32664 -0.32467 -0.32320 -0.32271 -0.31983 0.01075 0.04905 0.04976 0.08376 0.08874 0.10953 0.12475 0.13188 0.13370 0.14574 0.15277 0.16573 0.17028 0.18217 0.19263 0.19736 0.21551 0.21821 0.22528 0.23559 0.24486 0.25793 0.28253 0.28996 0.29351 0.29778 0.32278 0.34197 0.35054 0.38517 0.44936 0.48145 0.48456 0.50687 0.51719 0.53983 0.55843 0.56121 0.57122 0.58157 0.59027 0.60706 0.62266 0.64741 0.65812 0.69991 0.70656 0.71664 0.75266 0.78396 0.79446 0.79770 0.80450 0.81557 0.83946 0.84199 0.85394 0.86057 0.86878 0.87130 0.92033 0.94081 0.94201 0.94863 0.95910 0.99206 1.01932 1.03008 1.03111 1.03581 1.05884 1.06868 1.07585 1.09129 1.10412 1.13779 1.13945 1.14286 1.15416 1.15967 1.18173 1.19818 1.20925 1.22901 1.24634 1.27566 1.28797 1.31674 1.31743 1.33231 1.36170 1.39240 1.48923 1.51068 1.52572 1.53617 1.55877 1.56365 1.57177 1.57414 1.59602 1.60790 1.62529 1.64451 1.75352 1.82444 1.84189 1.84800 1.89616 1.91656 2.18927 2.19050 2.22904 2.23618 2.23650 2.66872 2.68571 2.69249 2.74721 2.75624 2.76465 2.79447 2.81423 2.82299 2.87250 3.05919 3.09652 3.11954 3.12933 3.13950 3.15190 3.17148 3.20367 3.25835 3.27357 3.28137 3.31045 3.31988 3.37291 3.37792 3.39907 3.42900 3.43670 3.45764 3.46020 3.49077 3.50055 3.55966 3.57053 3.60040 3.77205 3.77816 3.78650 3.78876 3.84806 3.99678 4.00981 4.01742 4.02611 4.03424 4.11315 4.15955 4.20180 4.23235 4.27026 4.28568 4.29565 4.29912 4.30653 4.35206 4.61651 4.62251 4.63401 4.65555 4.65869 4.82091 4.82441 4.84498 4.84728 4.87175 5.04511 5.06264 5.08583 5.09273 5.11026 5.12618 5.12724 5.13647 5.14420 5.16390 5.26355 5.27618 5.27776 5.27953 5.28802 5.35661 5.36110 5.36809 5.41952 5.42040 5.44279 5.45307 5.45451 5.46570 5.46647 5.57675 5.57768 5.57873 5.57996 5.58497 5.63998 5.66843 5.67187 5.69203 5.69415 5.77233 5.78332 5.78792 5.90486 5.90897 6.90249 6.91545 6.97633 6.98552 6.99063 6.99323 6.99782 7.04500 7.05066 7.09581 14.38378 14.38502 14.38778 14.38930 14.39238 14.39798 14.40264 14.40410 14.40758 14.40948 14.42899 14.43323 14.43953 14.44145 14.45454 14.65628 14.65693 14.65910 14.66748 14.67036 15.06001 15.06121 15.06276 15.06441 15.06581 49.99731 50.00105 50.00591 50.00751 50.01034 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 -0.798564 0.296088 0.502397 0.502323 -0.797999 0.296565 -0.803859 0.504373 0.502789 0.298527 -0.801743 0.299191 -0.800668 0.298477 0.502106 -0.00000 0.7042 -0.2526 1.6635 1.8239 -32.2427 -34.1324 -28.2215 0.7840 2.5172 5.6002 -0.7105 -2.6002 3.3107 0.7840 2.5172 5.6002 16.1942 -6.4885 2.2166 5.8184 1.6912 -5.4935 -7.4766 0.4215 20.2749 20.4455 -560.7139 -593.4994 -36.1461 16.4690 49.7516 -2.2061 32.9107 4.2981 6.3426 -180.2170 -83.6855 -76.4405 18.4677 -28.9155 -2.7347 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.4088562 RMSD=1.143e-09 Dipole=0.2094809,0.3215055,0.6063776 Quadrupole=1.9113507,-4.2794987,2.368148,0.3506124,3.4070459,-0.8345678 PG=C01 [X(H10O5)] 0 -0.422466708 -1.6569858774 1.5708722889 0 -0.0730531813 -1.7436489766 2.4662458665 0 0.3698005146 -1.6222514623 0.9850152886 0 -1.3193938661 -0.1577885552 1.4104070312 0 1.7173690552 -1.5603673279 -0.1432661078 0 2.5253099699 -1.3039359111 0.3181223457 0 1.1904932455 0.4330148154 -1.9479003118 0 0.477192772 1.0040048022 -1.5768011524 0 1.5462662202 -0.8361352915 -0.7900799458 0 0.8200833386 0.0567969753 -2.7557304966 0 -1.795678562 0.6998091622 1.3094554406 0 -2.7160965338 0.462179205 1.1436900234 0 -0.7693595821 2.0122567118 -0.8670793789 0 -0.3893723001 2.8351684759 -0.5360453592 0 -1.138075445 1.5583513254 -0.0729541781