Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF27 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:1.5341,-1.378,-.6481;1.6808,-.4121,-.5089;.9979,-1.4245,-1.4465;-2.8644,.0071,.5856;-.3564,-1.7361,1.2615;.3604,-1.6665,.5885;1.8149,1.2643,-.1952;.8791,1.5585,-.299;-.0776,-1.1448,1.9679;2.2735,1.6413,-.9526;-2.1941,-.2409,-.0583;-1.5598,-.8021,.4453;-.7638,2.0162,-.4787;-1.2983,1.1998,-.3359;-.9531,2.5654,.2879; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070895/Gau-103635.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070895/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF2 #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/ CONF27 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 5 5 5 7 7 8 11 11 13 13 2 3 6 7 11 6 9 12 8 10 13 12 14 14 15 0.9868 0.9629 1.7292 1.7107 0.962 0.9857 0.9625 1.7282 0.9864 0.9623 1.7149 0.9853 1.7191 0.9862 0.9619 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 6 6 9 2 2 8 4 4 12 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 6 6 9 12 12 8 10 10 12 14 14 14 15 15 104.3095 99.4018 101.9403 104.3121 98.3819 102.497 101.4632 106.0809 104.6219 104.6668 104.7768 102.9693 106.4429 104.9117 104.5137 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 2 6 8 12 14 2 6 8 12 14 7 5 13 11 13 7 5 13 11 13 4 13 3 3 1 4 13 3 3 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.5247 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 173.6031 178.2888 176.4133 178.7896 178.5542 179.1519 179.193 182.1326 181.1178 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 6 6 6 6 9 9 2 2 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 7 7 7 7 11 11 11 11 13 13 13 13 13 13 13 13 9 12 9 12 8 10 8 10 4 14 4 14 14 15 14 15 8 15 8 15 -36.0395 68.0233 -142.2988 -38.2359 47.5542 -61.4398 -56.5558 -165.5498 -163.3362 -54.1443 -56.9598 52.2321 22.3519 132.651 132.3161 -117.3848 129.908 19.6071 20.8414 -89.4594 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 260 175 210.1155694812 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= 4.42D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 43 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00160 0.00201 0.00262 0.00748 0.01086 0.01524 0.01777 0.01989 0.02426 0.03180 0.03229 0.03824 0.03861 0.04231 0.04919 0.06130 0.06746 0.07042 0.07383 0.07937 0.08229 0.08686 0.09833 0.10546 0.11488 0.12743 0.15170 0.18763 0.49481 0.50235 0.50670 0.51659 0.52773 0.55161 0.56455 0.56732 0.60804 0.80143 -1.23961332e-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 1.86294 1.82372 3.32718 3.31839 1.82322 1.86333 1.82337 3.33151 1.86271 1.82348 3.32023 1.86217 3.32007 1.86291 1.82344 1.83506 1.85053 1.89057 1.83723 1.83991 1.91850 1.88982 1.93638 1.83819 1.83927 1.93414 1.88174 1.88476 1.91419 1.83648 3.11272 3.11201 3.11860 3.05955 3.09142 3.06953 3.09650 3.09810 3.12731 3.08378 -1.40436 0.62457 2.92596 -1.32829 1.48412 -0.53696 -0.52289 -2.54397 -2.71583 -0.63437 -0.74778 1.33369 0.16396 2.14811 2.24001 -2.05903 2.40605 0.35322 0.39123 -1.66160 0.00019 0.00008 -0.00002 -0.00002 0.00030 0.00005 0.00021 0.00001 0.00021 0.00004 0.00002 0.00035 0.00001 0.00025 0.00011 0.00003 0.00004 -0.00004 -0.00004 0.00008 -0.00004 0.00002 -0.00003 0.00003 -0.00000 0.00007 -0.00009 0.00000 -0.00007 0.00007 -0.00000 -0.00007 -0.00001 0.00003 0.00002 0.00008 -0.00002 -0.00000 -0.00004 -0.00006 0.00002 -0.00002 0.00000 -0.00004 0.00001 -0.00001 0.00004 0.00002 0.00001 0.00004 -0.00001 0.00003 -0.00002 0.00002 -0.00003 0.00001 -0.00005 -0.00003 -0.00004 -0.00002 0.00000 -0.00000 -0.00009 -0.00004 0.00000 0.00000 0.00000 -0.00009 0.00001 -0.00001 -0.00002 0.00002 -0.00012 0.00002 -0.00000 0.00002 0.00009 -0.00021 -0.00003 0.00015 -0.00014 -0.00003 -0.00007 0.00002 -0.00001 -0.00022 -0.00010 -0.00003 -0.00020 -0.00002 0.00002 -0.00010 -0.00014 -0.00012 0.00035 0.00003 -0.00011 -0.00008 0.00005 0.00019 0.00011 -0.00000 0.00016 0.00005 -0.00016 -0.00013 0.00003 0.00006 0.00050 0.00018 0.00047 0.00015 -0.00026 -0.00042 -0.00037 -0.00053 -0.00010 0.00015 0.00011 0.00037 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00009 -0.00004 0.00000 0.00000 0.00000 -0.00009 0.00001 -0.00001 -0.00002 0.00002 -0.00012 0.00002 -0.00000 0.00002 0.00009 -0.00021 -0.00003 0.00015 -0.00014 -0.00003 -0.00007 0.00002 -0.00001 -0.00022 -0.00010 -0.00003 -0.00020 -0.00002 0.00002 -0.00010 -0.00014 -0.00012 0.00035 0.00003 -0.00011 -0.00008 0.00005 0.00019 0.00011 -0.00000 0.00016 0.00005 -0.00016 -0.00013 0.00003 0.00006 0.00050 0.00018 0.00047 0.00015 -0.00026 -0.00042 -0.00037 -0.00053 -0.00010 0.00015 0.00011 0.00037 1.86294 1.82371 3.32709 3.31835 1.82322 1.86334 1.82338 3.33143 1.86272 1.82347 3.32020 1.86218 3.31995 1.86293 1.82343 1.83508 1.85062 1.89036 1.83721 1.84006 1.91836 1.88979 1.93630 1.83821 1.83926 1.93392 1.88164 1.88474 1.91399 1.83646 3.11274 3.11191 3.11846 3.05943 3.09177 3.06955 3.09639 3.09802 3.12736 3.08397 -1.40426 0.62457 2.92612 -1.32824 1.48396 -0.53709 -0.52286 -2.54391 -2.71534 -0.63419 -0.74731 1.33384 0.16370 2.14769 2.23964 -2.05956 2.40595 0.35338 0.39134 -1.66123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000347 0.000090 0.000806 0.000203 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.156002e-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 5 5 5 7 7 8 11 11 13 13 2 3 6 7 11 6 9 12 8 10 13 12 14 14 15 0.9858 0.9651 1.7607 1.756 0.9648 0.986 0.9649 1.763 0.9857 0.9649 1.757 0.9854 1.7569 0.9858 0.9649 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 6 6 9 2 2 8 4 4 12 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 6 6 9 12 12 8 10 10 12 14 14 14 15 15 105.141 106.0275 108.3216 105.2658 105.4191 109.9219 108.2789 110.9462 105.3205 105.3823 110.8178 107.8155 107.9889 109.6749 105.2227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 1 7 5 11 1 1 7 5 2 6 8 12 14 2 6 8 12 7 5 13 11 13 7 5 13 11 4 13 3 3 1 4 13 3 3 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.3456 -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|-DE/DX = 0.0|-DE/DX = 0.0 178.3049 178.6828 175.2993 177.1253 175.8709 177.4163 177.5082 179.1816 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 3 3 3 3 6 6 6 6 9 9 2 2 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 7 7 7 7 11 11 11 11 13 13 13 13 13 13 13 9 12 9 12 8 10 8 10 4 14 4 14 14 15 14 15 8 15 8 -80.4641 35.7852 167.6454 -76.1053 85.034 -30.7658 -29.9592 -145.759 -155.6058 -36.3467 -42.8444 76.4148 9.3944 123.0775 128.3432 -117.9737 137.8567 20.2382 22.4161 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0106711347 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:1.5341,-1.378,-.6481;1.6809,-.4121,-.5089;.9979,-1.4245,-1.4465;-2.8644,.0071,.5856;-.3564,-1.7361,1.2615;.3604,-1.6665,.5885;1.8149,1.2643,-.1952;.8791,1.5585,-.299;-.0776,-1.1448,1.9679;2.2735,1.6413,-.9525;-2.1941,-.2409,-.0584;-1.5598,-.8021,.4453;-.7638,2.0162,-.4787;-1.2983,1.1998,-.3359;-.9531,2.5654,.288; 0.000000 0.986789 0.000000 0.962858 1.539650 0.000000 4.773591 4.693896 4.593064 0.000000 2.710874 3.006206 3.043753 3.128196 0.000000 1.729200 2.126352 2.146199 3.633193 0.985654 0.000000 2.695399 1.710718 3.076127 4.907684 3.979732 3.364417 0.000000 3.028840 2.137834 3.198347 4.147649 3.849153 3.384938 0.986425 0.000000 3.081491 3.124646 3.590715 3.317255 0.962453 1.538456 3.750248 3.655479 0.000000 3.123311 2.182775 3.357105 5.606595 4.819184 4.120237 0.962279 1.542159 4.671087 0.000000 3.942066 3.904763 3.676476 0.962041 2.711914 2.995961 4.284368 3.569357 3.066331 4.929629 0.000000 3.331598 3.400646 3.241654 1.541570 1.728190 2.110632 4.008561 3.474898 2.152393 4.755864 0.985335 0.000000 4.102399 3.445901 3.984850 3.095407 4.156204 3.995677 2.701015 1.714927 4.055785 3.096832 2.705007 3.070902 0.000000 3.842484 3.391661 3.659625 2.173569 3.472505 3.438243 3.116977 2.207026 3.506464 3.651371 1.719083 2.164818 0.986180 0.000000 4.755209 4.054360 4.767995 3.207219 4.450396 4.441208 3.096418 2.171420 4.165858 3.578186 3.087929 3.425305 0.961852 1.540503 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:1.0268,-1.7901,-.6828;1.4762,-1.0092,-.2805;.743,-1.481,-1.5494;-2.7106,1.086,.0566;-1.2954,-1.6271,.7062;-.4529,-1.7563,.2114;2.1296,.3852,.4648;1.4313,1.0551,.2737;-1.0162,-1.3269,1.577;2.8776,.6521,-.0786;-2.034,.6873,-.499;-1.8084,-.1596,-.0486;.1828,2.1781,-.0743;-.6318,1.6475,-.2398;.0133,2.6262,.7597; 2.2107859 2.1303204 1.2371428 -19.12255 -19.12235 -19.12222 -19.12209 -19.12141 -1.02751 -1.01651 -1.01626 -0.99888 -0.99825 -0.53471 -0.53222 -0.53098 -0.52824 -0.52682 -0.42553 -0.42198 -0.40156 -0.39566 -0.38492 -0.32562 -0.32433 -0.32159 -0.32098 -0.31745 0.01036 0.05450 0.05666 0.07354 0.09228 0.11846 0.12690 0.12878 0.13595 0.15458 0.15927 0.16945 0.17404 0.18232 0.18919 0.20706 0.21149 0.22475 0.23751 0.24342 0.24765 0.26495 0.26871 0.29918 0.29986 0.30553 0.35576 0.37668 0.40692 0.43507 0.48541 0.50640 0.51063 0.52593 0.54658 0.57842 0.58318 0.63262 0.63964 0.65512 0.91292 0.92857 0.93791 0.97490 0.98020 0.99118 1.00840 1.01885 1.02792 1.04781 1.07427 1.08550 1.09128 1.11298 1.11554 1.17260 1.21942 1.26134 1.28715 1.30871 1.31371 1.31665 1.34452 1.36407 1.37371 1.41979 1.43382 1.44299 1.45539 1.47484 1.57775 1.60022 1.60283 1.62553 1.65842 1.69228 1.71782 1.76262 1.76965 1.81142 2.01146 2.02408 2.03473 2.04334 2.05458 2.29939 2.32352 2.34091 2.38892 2.42024 2.59519 2.61369 2.62715 2.65773 2.67334 2.73017 2.73805 2.77900 2.80714 2.81267 3.06152 3.07263 3.08345 3.10015 3.11389 3.11852 3.13949 3.15739 3.17107 3.18614 3.29072 3.31401 3.32108 3.34007 3.34941 3.67089 3.69194 3.71056 3.72408 3.73802 3.88762 3.90669 3.91594 3.92307 3.93221 4.98081 4.99301 4.99943 5.02153 5.03912 5.38929 5.39816 5.40543 5.41036 5.42099 5.66216 5.67290 5.67529 5.67927 5.68412 49.87450 49.88044 49.91404 49.92157 49.95572 1-A. -0.2239 3.6394 1.8481 4.0879 -31.9866 -42.2910 -30.4267 -2.1413 -8.4166 5.9749 2.9148 -7.3896 4.4748 -2.1413 -8.4166 5.9749 7.6822 29.9229 2.4700 -5.4853 26.3801 -0.2306 -1.3128 -5.5548 14.7424 -7.7743 -407.7751 -549.9224 -76.3716 -13.6570 -50.1357 -11.4074 41.9497 -21.3348 7.3219 -179.8469 -117.0352 -86.9657 4.1335 8.6922 1.4230 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:1.7713,-1.3698,-.3576;1.7876,-.3895,-.4609;1.652,-1.7153,-1.2508;-2.9768,.0644,.7207;-.5152,-1.9296,1.0557;.3242,-1.7364,.5757;1.7983,1.3658,-.5102;.8647,1.6814,-.4898;-.32,-1.7637,1.9859;2.1572,1.6852,-1.3471;-2.2826,-.0756,.0654;-1.677,-.7426,.4647;-.8141,2.1917,-.3985;-1.3627,1.3985,-.1942;-.9334,2.783,.3546; 0.000000 0.985825 0.000000 0.965070 1.549261 0.000000 5.075885 4.929639 5.336626 0.000000 2.745789 3.158285 3.172113 3.185534 0.000000 1.760670 2.242825 2.258227 3.763021 0.986034 0.000000 2.739947 1.756017 3.172262 5.100074 4.320229 3.602244 0.000000 3.185739 2.267375 3.568825 4.340212 4.163195 3.620627 0.985704 0.000000 3.165611 3.509540 3.790385 3.464283 0.964888 1.550574 4.528966 4.404678 0.000000 3.234266 2.286092 3.439182 5.767188 5.097227 4.331787 0.964943 1.550918 5.398123 0.000000 4.276516 4.116063 4.461176 0.964808 2.746205 3.132743 4.366143 3.647076 3.223317 4.980700 0.000000 3.600082 3.603388 3.869219 1.551218 1.762961 2.237111 4.180131 3.639640 2.279973 4.886433 0.985415 0.000000 4.401098 3.665323 4.698097 3.233491 4.380514 4.204097 2.742083 1.756989 4.644809 3.159821 2.740883 3.177972 0.000000 4.184726 3.632061 4.460952 2.285260 3.654685 3.642231 3.176909 2.264655 3.979885 3.714900 1.756903 2.262108 0.985811 0.000000 5.006826 4.258306 5.431039 3.420641 4.782830 4.696341 3.196630 2.271491 4.869295 3.694892 3.174254 3.604863 0.964920 1.549976 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:1.0633,-2.0295,-.3034;1.5079,-1.1639,-.1453;1.0944,-2.1579,-1.2594;-2.7689,1.2791,.0603;-1.5658,-1.6517,.3927;-.6176,-1.8064,.1706;2.2466,.3764,.2615;1.5656,1.0819,.1611;-1.6161,-1.7208,1.3538;2.9424,.6022,-.3677;-2.0274,.9229,-.4439;-1.9005,.0049,-.1089;.3011,2.2932,.0173;-.5564,1.8244,-.112;.2077,2.7662,.8532; 2.0464955 2.0303518 1.0732750 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= 5.98D-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 -8.81003290e-02 1.43183757e+00 7.27092157e-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 0.001146299 -0.002414356 0.000477423 0.000445561 0.001351550 0.000422682 -0.000777074 -0.000971452 -0.002775318 -0.003216676 0.000737350 0.001721506 -0.001854092 -0.002075289 0.000087177 0.001690765 0.000089269 -0.000801240 0.001383416 -0.000515992 0.001789744 -0.001622612 0.000738051 -0.000068948 0.000749477 0.001120264 0.003121654 0.002285954 0.001419975 -0.001984420 -0.000280234 0.000151577 -0.002833658 0.000894412 -0.001675927 0.000786036 0.001081858 0.000601066 -0.002285520 -0.001148703 -0.001519758 -0.000061961 -0.000778351 0.002963671 0.002404843 0.003216676 0.001585807 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.395252426128 -382.395252884628 -0.000000458500 -382.395252886679 -0.000000002052 -382.395252889469 -0.000000002790 -382.395252889634 -0.000000000165 -382.395252889641 -0.000000000006 -382.395252890 6 3.810744256339e+02 -1.311984974985e+03 3.448274741757e+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) PT11053.800S Sat Apr 22 04:44:47 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 -0.753859 0.447732 0.311973 0.319750 -0.744301 0.430902 -0.767842 0.439777 0.309192 0.321686 -0.771499 0.448589 -0.750337 0.444721 0.313516 -0.00000 -19.12292 -19.12277 -19.12266 -19.12263 -19.12260 -1.02327 -1.01406 -1.01396 -0.99872 -0.99853 -0.53515 -0.53230 -0.53060 -0.52931 -0.52776 -0.42437 -0.42374 -0.39726 -0.39093 -0.37837 -0.32606 -0.32539 -0.32252 -0.32113 -0.31821 0.01148 0.05088 0.05214 0.08466 0.09031 0.11164 0.12731 0.13030 0.13643 0.14581 0.15574 0.16541 0.17363 0.18140 0.18918 0.19203 0.21006 0.23242 0.23646 0.24352 0.24460 0.26349 0.26784 0.28849 0.29310 0.30084 0.32285 0.37101 0.38581 0.40809 0.48388 0.49807 0.50351 0.52572 0.53680 0.58277 0.58534 0.60155 0.63141 0.63874 0.89928 0.94679 0.95840 0.96937 0.97812 0.98549 1.00776 1.01748 1.02811 1.03046 1.07533 1.08362 1.09062 1.10010 1.10605 1.20523 1.23693 1.25973 1.26931 1.29098 1.29988 1.32207 1.32437 1.33912 1.34547 1.37773 1.39323 1.41034 1.43648 1.44690 1.58376 1.59035 1.60467 1.61747 1.62943 1.67881 1.71191 1.74196 1.77870 1.81710 2.02034 2.02439 2.03117 2.03316 2.04728 2.26679 2.29722 2.30390 2.35413 2.35455 2.55651 2.56909 2.58005 2.58327 2.60758 2.69557 2.70454 2.73716 2.76197 2.77272 3.06628 3.07431 3.09638 3.10670 3.11652 3.12261 3.13517 3.14303 3.15899 3.17781 3.28868 3.30231 3.31304 3.32471 3.33443 3.66363 3.68012 3.70153 3.71608 3.72729 3.88412 3.89424 3.90268 3.91054 3.91595 4.97364 4.98648 4.99248 4.99960 5.01144 5.37040 5.38670 5.38838 5.40753 5.41279 5.65050 5.65598 5.65932 5.66393 5.67596 49.86320 49.86615 49.90490 49.90786 49.92682 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 -0.754137 0.442273 0.315754 0.322172 -0.753147 0.435328 -0.758302 0.431677 0.316509 0.320874 -0.762686 0.439618 -0.750108 0.435889 0.318285 -0.00000 -1.52207765e-01 7.60537712e-01 6.45978464e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3869 1.9331 1.6419 2.5656 -29.6699 -37.5340 -29.3562 -2.1937 -12.8936 7.1237 2.5168 -5.3473 2.8305 -2.1937 -12.8936 7.1237 1.1985 20.6407 3.7556 -5.1602 21.8982 -1.7373 0.0033 -9.8847 13.2683 3.7976 -457.7483 -605.7129 -48.2798 -22.8147 -77.0155 -11.2723 60.5423 -24.3168 8.9759 -195.9638 -103.7758 -73.5144 1.0195 -20.0364 5.2627 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3952529 5.973E-9 1.35E-4 -2.6693447,-3.3883015,6.0576461,-1.129072,-9.9538739,2.5428173 C01 [X(H10O5)] -0.3437016 0.7707163 0.5538399 -0.000015622 -0.000078558 0.000064876 0.000055863 0.000217225 0.000054610 -0.000013506 -0.000063941 -0.000047560 -0.000199846 -0.000015378 0.000214382 -0.000132292 -0.000075750 -0.000299266 0.000113999 -0.000060789 0.000020963 0.000146820 -0.000075035 -0.000014136 -0.000160384 0.000097913 0.000101169 0.000027584 0.000061080 0.000186247 0.000032537 -0.000009301 -0.000024917 -0.000138254 0.000227705 -0.000338585 0.000273263 -0.000174573 0.000133620 0.000063756 0.000094755 -0.000116586 -0.000074773 -0.000252837 0.000008843 0.000020853 0.000107484 0.000056341 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:1.7713,-1.3698,-.3576;1.7876,-.3895,-.4609;1.6519,-1.7153,-1.2508;-2.9768,.0644,.7207;-.5152,-1.9296,1.0557;.3242,-1.7364,.5757;1.7983,1.3658,-.5102;.8647,1.6814,-.4898;-.32,-1.7637,1.9859;2.1572,1.6852,-1.3471;-2.2826,-.0756,.0654;-1.677,-.7426,.4647;-.8141,2.1917,-.3985;-1.3627,1.3985,-.1942;-.9334,2.783,.3546; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF27 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:1.7713,-1.3698,-.3576;1.7876,-.3895,-.4609;1.652,-1.7153,-1.2508;-2.9768,.0644,.7207;-.5152,-1.9296,1.0557;.3242,-1.7364,.5757;1.7983,1.3658,-.5102;.8647,1.6814,-.4898;-.32,-1.7637,1.9859;2.1572,1.6852,-1.3471;-2.2826,-.0756,.0654;-1.677,-.7426,.4647;-.8141,2.1917,-.3985;-1.3627,1.3985,-.1942;-.9334,2.783,.3546; Optimization 5H2O-solo/ CONF27 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/CONF27/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 5 5 5 7 7 8 11 11 13 13 2 3 6 7 11 6 9 12 8 10 13 12 14 14 15 0.9858 0.9651 1.7607 1.756 0.9648 0.986 0.9649 1.763 0.9857 0.9649 1.757 0.9854 1.7569 0.9858 0.9649 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 6 6 9 2 2 8 4 4 12 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 6 6 9 12 12 8 10 10 12 14 14 14 15 15 105.141 106.0275 108.3216 105.2658 105.4191 109.9219 108.2789 110.9462 105.3205 105.3823 110.8178 107.8155 107.9889 109.6749 105.2227 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 2 6 8 12 14 2 6 8 12 14 7 5 13 11 13 7 5 13 11 13 4 13 3 3 1 4 13 3 3 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.3456 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 178.3049 178.6828 175.2993 177.1253 175.8709 177.4163 177.5082 179.1816 176.6874 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 6 6 6 6 9 9 2 2 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 7 7 7 7 11 11 11 11 13 13 13 13 13 13 13 13 9 12 9 12 8 10 8 10 4 14 4 14 14 15 14 15 8 15 8 15 -80.4641 35.7852 167.6454 -76.1053 85.034 -30.7658 -29.9592 -145.759 -155.6058 -36.3467 -42.8444 76.4148 9.3944 123.0775 128.3432 -117.9737 137.8567 20.2382 22.4161 -95.2024 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. 0.00004 0.00032 0.00168 0.00180 0.00347 0.00398 0.00428 0.00660 0.00784 0.00893 0.01118 0.01257 0.01294 0.01412 0.01461 0.01489 0.01634 0.01799 0.01842 0.01855 0.01965 0.02003 0.02067 0.02197 0.06012 0.06602 0.06706 0.07043 0.07297 0.43757 0.43798 0.45144 0.45523 0.45914 0.52676 0.52728 0.52735 0.52752 0.52790 Angle between NR and scaled steps= 17.37 degrees. Angle between quadratic step and forces= 82.72 degrees. 1 2 3 0.05017614 0.00142999 0.00000056 0.00107400 0.00028348 0.00028348 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 1.86294 1.82372 3.32718 3.31839 1.82322 1.86333 1.82337 3.33151 1.86271 1.82348 3.32023 1.86217 3.32007 1.86291 1.82344 1.83506 1.85053 1.89057 1.83723 1.83991 1.91850 1.88982 1.93638 1.83819 1.83927 1.93414 1.88174 1.88476 1.91419 1.83648 3.11272 3.11201 3.11860 3.05955 3.09142 3.06953 3.09650 3.09810 3.12731 3.08378 -1.40436 0.62457 2.92596 -1.32829 1.48412 -0.53696 -0.52289 -2.54397 -2.71583 -0.63437 -0.74778 1.33369 0.16396 2.14811 2.24001 -2.05903 2.40605 0.35322 0.39123 -1.66160 0.00019 0.00008 -0.00002 -0.00002 0.00030 0.00005 0.00021 0.00001 0.00021 0.00004 0.00002 0.00035 0.00001 0.00025 0.00011 0.00003 0.00004 -0.00004 -0.00004 0.00008 -0.00004 0.00002 -0.00003 0.00003 -0.00000 0.00007 -0.00009 0.00000 -0.00007 0.00007 -0.00000 -0.00007 -0.00001 0.00003 0.00002 0.00008 -0.00002 -0.00000 -0.00004 -0.00006 0.00002 -0.00002 0.00000 -0.00004 0.00001 -0.00001 0.00004 0.00002 0.00001 0.00004 -0.00001 0.00003 -0.00002 0.00002 -0.00003 0.00001 -0.00005 -0.00003 -0.00004 -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 0.00065 0.00015 -0.00227 -0.00266 0.00060 0.00029 0.00050 -0.00299 0.00058 0.00008 -0.00236 0.00108 0.00024 0.00031 0.00009 0.00002 0.00479 -0.00276 -0.00158 0.01754 -0.01707 -0.00172 -0.00645 -0.00025 -0.00037 0.01341 0.00523 0.00964 0.00196 0.00145 -0.00199 0.00131 0.00098 0.01123 0.00348 0.00806 0.00776 0.00567 -0.00873 -0.00191 -0.03646 -0.04851 -0.03852 -0.05056 0.00245 0.00875 0.00423 0.01054 0.07053 0.08768 0.07273 0.08988 0.05822 0.06718 0.04865 0.05761 -0.09122 -0.10142 -0.10096 -0.11116 0.00077 0.00014 -0.00224 -0.00254 0.00060 0.00032 0.00050 -0.00307 0.00061 0.00008 -0.00233 0.00100 0.00014 0.00021 0.00009 0.00000 0.00470 -0.00267 -0.00131 0.01702 -0.01688 -0.00194 -0.00645 -0.00015 -0.00018 0.01364 0.00420 0.00890 0.00224 0.00153 -0.00213 0.00082 0.00053 0.01063 0.00257 0.00832 0.00775 0.00550 -0.00811 -0.00170 -0.03646 -0.04873 -0.03843 -0.05070 0.00239 0.00873 0.00431 0.01066 0.07078 0.08789 0.07264 0.08976 0.05837 0.06725 0.04871 0.05759 -0.09135 -0.10138 -0.10091 -0.11094 1.86371 1.82386 3.32494 3.31585 1.82382 1.86366 1.82388 3.32844 1.86332 1.82356 3.31790 1.86317 3.32020 1.86312 1.82353 1.83506 1.85523 1.88790 1.83592 1.85693 1.90162 1.88788 1.92993 1.83804 1.83909 1.94778 1.88593 1.89366 1.91643 1.83801 3.11059 3.11282 3.11913 3.07018 3.09399 3.07785 3.10425 3.10360 3.11920 3.08208 -1.44083 0.57584 2.88754 -1.37898 1.48651 -0.52823 -0.51857 -2.53331 -2.64506 -0.54648 -0.67513 1.42345 0.22234 2.21536 2.28872 -2.00144 2.31471 0.25184 0.29033 -1.77254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000347 0.000090 0.186748 0.050072 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.977213e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.6902365096 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) -0.0097085049 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.985825 0.000000 0.965070 1.549261 0.000000 5.075885 4.929639 5.336626 0.000000 2.745789 3.158285 3.172113 3.185534 0.000000 1.760670 2.242825 2.258227 3.763021 0.986034 0.000000 2.739947 1.756017 3.172262 5.100074 4.320229 3.602244 0.000000 3.185739 2.267375 3.568825 4.340212 4.163195 3.620627 0.985704 0.000000 3.165611 3.509540 3.790385 3.464283 0.964888 1.550574 4.528966 4.404678 0.000000 3.234266 2.286092 3.439182 5.767188 5.097227 4.331787 0.964943 1.550918 5.398123 0.000000 4.276516 4.116063 4.461176 0.964808 2.746205 3.132743 4.366143 3.647076 3.223317 4.980700 0.000000 3.600082 3.603388 3.869219 1.551218 1.762961 2.237111 4.180131 3.639640 2.279973 4.886433 0.985415 0.000000 4.401098 3.665323 4.698097 3.233491 4.380514 4.204097 2.742083 1.756989 4.644809 3.159821 2.740883 3.177972 0.000000 4.184726 3.632061 4.460952 2.285260 3.654685 3.642231 3.176909 2.264655 3.979885 3.714900 1.756903 2.262108 0.985811 0.000000 5.006826 4.258306 5.431039 3.420641 4.782830 4.696341 3.196630 2.271491 4.869295 3.694892 3.174254 3.604863 0.964920 1.549976 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:1.0633,-2.0295,-.3034;1.5079,-1.1639,-.1453;1.0944,-2.1579,-1.2594;-2.7689,1.2791,.0603;-1.5658,-1.6517,.3927;-.6176,-1.8064,.1706;2.2466,.3764,.2615;1.5656,1.0819,.1611;-1.6161,-1.7208,1.3538;2.9424,.6022,-.3677;-2.0274,.9229,-.4439;-1.9005,.0049,-.1089;.3011,2.2932,.0173;-.5564,1.8244,-.112;.2077,2.7662,.8532; 2.0464955 2.0303518 1.0732750 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= 5.98D-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 -382.395252889646 -382.395252890 1 3.810744247266e+02 -1.311984961238e+03 3.448274613351e+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= 2.10D+01 1.62D+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= 8.01D-01 1.71D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 7.52D-03 1.47D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 2.15D-05 5.30D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.42D-08 1.74D-05. 21 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 2.40D-11 5.85D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 1.69D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 249 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.044 -0.208 54.887 -0.295 0.912 49.046 50.765 -0.283 50.046 -1.143 1.118 46.879 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1728.900S Sat Apr 22 04:54:43 2023 -19.12292 -19.12277 -19.12266 -19.12263 -19.12260 -1.02327 -1.01406 -1.01396 -0.99872 -0.99853 -0.53515 -0.53230 -0.53060 -0.52931 -0.52776 -0.42437 -0.42374 -0.39726 -0.39093 -0.37837 -0.32606 -0.32539 -0.32252 -0.32113 -0.31821 0.01148 0.05088 0.05214 0.08466 0.09031 0.11164 0.12731 0.13030 0.13643 0.14581 0.15574 0.16541 0.17363 0.18140 0.18918 0.19203 0.21006 0.23242 0.23646 0.24352 0.24460 0.26349 0.26784 0.28849 0.29310 0.30084 0.32285 0.37101 0.38581 0.40809 0.48388 0.49807 0.50351 0.52572 0.53680 0.58277 0.58534 0.60155 0.63141 0.63874 0.89928 0.94679 0.95840 0.96937 0.97812 0.98549 1.00776 1.01748 1.02811 1.03046 1.07533 1.08362 1.09062 1.10010 1.10605 1.20523 1.23693 1.25973 1.26931 1.29098 1.29988 1.32207 1.32437 1.33912 1.34547 1.37773 1.39323 1.41034 1.43648 1.44690 1.58376 1.59035 1.60467 1.61747 1.62943 1.67881 1.71191 1.74196 1.77870 1.81710 2.02034 2.02439 2.03117 2.03316 2.04728 2.26679 2.29722 2.30390 2.35413 2.35455 2.55651 2.56909 2.58005 2.58327 2.60758 2.69557 2.70454 2.73716 2.76197 2.77272 3.06628 3.07431 3.09638 3.10670 3.11652 3.12261 3.13517 3.14303 3.15899 3.17781 3.28868 3.30231 3.31304 3.32471 3.33443 3.66363 3.68012 3.70153 3.71608 3.72729 3.88412 3.89424 3.90268 3.91054 3.91595 4.97364 4.98648 4.99248 4.99960 5.01144 5.37040 5.38670 5.38838 5.40753 5.41279 5.65050 5.65598 5.65932 5.66393 5.67596 49.86320 49.86615 49.90490 49.90786 49.92682 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 -0.754137 0.442273 0.315754 0.322172 -0.753147 0.435328 -0.758302 0.431677 0.316509 0.320874 -0.762686 0.439618 -0.750108 0.435889 0.318285 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O 0.003891 -0.001310 -0.005751 -0.000895 0.004066 0.00000 -1.52207789e-01 7.60537618e-01 6.45978478e-01 5.50442391e+01 -2.08105768e-01 5.48869385e+01 -2.94533410e-01 9.11500177e-01 4.90458146e+01 -24.5451 -10.6582 -8.9030 -0.0005 0.0006 0.0013 22.6911 30.5093 60.3611 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 -10.8251 29.8226 60.2452 62.9749 179.4290 211.9381 214.3198 216.7962 247.1741 256.3453 263.5295 270.8879 274.6252 284.3501 414.7582 427.7584 466.4078 473.6956 523.3962 657.6908 672.9554 772.2893 802.0218 866.6603 1607.8062 1616.8674 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0.142880 0.328993 11 0.137094e+01 0.137017 0.315494 12 0.136191e+01 0.134147 0.308886 13 0.133968e+01 0.127001 0.292430 14 0.115625e+01 0.063051 0.145180 15 0.114537e+01 0.058944 0.135724 16 0.111772e+01 0.048333 0.111291 17 0.111319e+01 0.046570 0.107231 18 0.108696e+01 0.036212 0.083380 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.410981e+06 5.613821 12.926302 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3869 1.9331 1.6419 2.5656 -29.6699 -37.5340 -29.3562 -2.1937 -12.8936 7.1237 2.5168 -5.3473 2.8305 -2.1937 -12.8936 7.1237 1.1985 20.6407 3.7557 -5.1603 21.8982 -1.7373 0.0033 -9.8847 13.2683 3.7976 -457.7483 -605.7129 -48.2798 -22.8147 -77.0155 -11.2723 60.5423 -24.3168 8.9759 -195.9638 -103.7758 -73.5144 1.0195 -20.0364 5.2627 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3952529 8.829E-10 1.35E-4 0.1202452 0.132349 -382.2629039 -382.2619597 -382.3123255 -2.6693443,-3.3883016,6.0576459,-1.1290723,-9.9538734,2.5428171 C01[X(H10O5)] -0.3437016 0.7707162 0.5538399 -1.0662161 -0.0478449 0.1615616 -0.0518479 -1.155951 -0.0077311 0.1741433 0.0209541 -0.7165392 0.4256994 0.0062583 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AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.7713,-1.3698,-.3576;1.7876,-.3895,-.4609;1.6519,-1.7153,-1.2508;-2.9768,.0644,.7207;-.5152,-1.9296,1.0557;.3242,-1.7364,.5757;1.7983,1.3658,-.5102;.8647,1.6814,-.4898;-.32,-1.7637,1.9859;2.1572,1.6852,-1.3471;-2.2826,-.0756,.0654;-1.677,-.7426,.4647;-.8141,2.1917,-.3985;-1.3627,1.3985,-.1942;-.9334,2.783,.3546; 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:1.7713,-1.3698,-.3576;1.7876,-.3895,-.4609;1.652,-1.7153,-1.2508;-2.9768,.0644,.7207;-.5152,-1.9296,1.0557;.3242,-1.7364,.5757;1.7983,1.3658,-.5102;.8647,1.6814,-.4898;-.32,-1.7637,1.9859;2.1572,1.6852,-1.3471;-2.2826,-.0756,.0654;-1.677,-.7426,.4647;-.8141,2.1917,-.3985;-1.3627,1.3985,-.1942;-.9334,2.783,.3546; 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/ CONF27 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 25 203.6902365096 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) -0.0097085049 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.985825 0.000000 0.965070 1.549261 0.000000 5.075885 4.929639 5.336626 0.000000 2.745789 3.158285 3.172113 3.185534 0.000000 1.760670 2.242825 2.258227 3.763021 0.986034 0.000000 2.739947 1.756017 3.172262 5.100074 4.320229 3.602244 0.000000 3.185739 2.267375 3.568825 4.340212 4.163195 3.620627 0.985704 0.000000 3.165611 3.509540 3.790385 3.464283 0.964888 1.550574 4.528966 4.404678 0.000000 3.234266 2.286092 3.439182 5.767188 5.097227 4.331787 0.964943 1.550918 5.398123 0.000000 4.276516 4.116063 4.461176 0.964808 2.746205 3.132743 4.366143 3.647076 3.223317 4.980700 0.000000 3.600082 3.603388 3.869219 1.551218 1.762961 2.237111 4.180131 3.639640 2.279973 4.886433 0.985415 0.000000 4.401098 3.665323 4.698097 3.233491 4.380514 4.204097 2.742083 1.756989 4.644809 3.159821 2.740883 3.177972 0.000000 4.184726 3.632061 4.460952 2.285260 3.654685 3.642231 3.176909 2.264655 3.979885 3.714900 1.756903 2.262108 0.985811 0.000000 5.006826 4.258306 5.431039 3.420641 4.782830 4.696341 3.196630 2.271491 4.869295 3.694892 3.174254 3.604863 0.964920 1.549976 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:1.0633,-2.0295,-.3034;1.5079,-1.1639,-.1453;1.0944,-2.1579,-1.2594;-2.7689,1.2791,.0603;-1.5658,-1.6517,.3927;-.6176,-1.8064,.1706;2.2466,.3764,.2615;1.5656,1.0819,.1611;-1.6161,-1.7208,1.3538;2.9424,.6022,-.3677;-2.0274,.9229,-.4439;-1.9005,.0049,-.1089;.3011,2.2932,.0173;-.5564,1.8244,-.112;.2077,2.7662,.8532; 2.0464955 2.0303518 1.0732750 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= 5.98D-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 -382.395252889647 -382.395252890 1 3.810744261156e+02 -1.311984961677e+03 3.448274603855e+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. PT53.400S Sat Apr 22 04:54:58 2023 -19.12292 -19.12277 -19.12266 -19.12263 -19.12260 -1.02327 -1.01406 -1.01396 -0.99872 -0.99853 -0.53515 -0.53230 -0.53060 -0.52931 -0.52776 -0.42437 -0.42374 -0.39726 -0.39093 -0.37837 -0.32606 -0.32539 -0.32252 -0.32113 -0.31821 0.01148 0.05088 0.05214 0.08466 0.09031 0.11164 0.12731 0.13030 0.13643 0.14581 0.15574 0.16541 0.17363 0.18140 0.18918 0.19203 0.21006 0.23242 0.23646 0.24352 0.24460 0.26349 0.26784 0.28849 0.29310 0.30084 0.32285 0.37101 0.38581 0.40809 0.48388 0.49807 0.50351 0.52572 0.53680 0.58277 0.58534 0.60155 0.63141 0.63874 0.89928 0.94679 0.95840 0.96937 0.97812 0.98549 1.00776 1.01748 1.02811 1.03046 1.07533 1.08362 1.09062 1.10010 1.10605 1.20523 1.23693 1.25973 1.26931 1.29098 1.29988 1.32207 1.32437 1.33912 1.34547 1.37773 1.39323 1.41034 1.43648 1.44690 1.58376 1.59035 1.60467 1.61747 1.62943 1.67881 1.71191 1.74196 1.77870 1.81710 2.02034 2.02439 2.03117 2.03316 2.04728 2.26679 2.29722 2.30390 2.35413 2.35455 2.55651 2.56909 2.58005 2.58327 2.60758 2.69557 2.70454 2.73716 2.76197 2.77272 3.06628 3.07431 3.09638 3.10670 3.11652 3.12261 3.13517 3.14303 3.15899 3.17781 3.28868 3.30231 3.31304 3.32471 3.33443 3.66363 3.68012 3.70153 3.71608 3.72729 3.88412 3.89424 3.90268 3.91054 3.91595 4.97364 4.98648 4.99248 4.99960 5.01144 5.37040 5.38670 5.38838 5.40753 5.41279 5.65050 5.65598 5.65932 5.66393 5.67596 49.86320 49.86615 49.90490 49.90786 49.92682 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 -0.754137 0.442273 0.315754 0.322172 -0.753147 0.435328 -0.758302 0.431677 0.316509 0.320874 -0.762686 0.439618 -0.750108 0.435889 0.318285 -0.00000 -0.3869 1.9331 1.6419 2.5656 -29.6699 -37.5340 -29.3562 -2.1937 -12.8936 7.1237 2.5168 -5.3473 2.8305 -2.1937 -12.8936 7.1237 1.1985 20.6407 3.7556 -5.1602 21.8982 -1.7373 0.0033 -9.8847 13.2683 3.7976 -457.7483 -605.7129 -48.2798 -22.8147 -77.0155 -11.2723 60.5423 -24.3168 8.9759 -195.9638 -103.7758 -73.5144 1.0195 -20.0364 5.2627 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF27 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3952529 RMSD=8.468e-10 Dipole=-0.3437016,0.7707163,0.5538398 Quadrupole=-2.6693446,-3.3883016,6.0576462,-1.1290718,-9.9538739,2.5428172 PG=C01 [X(H10O5)] 0 1.7713405834 -1.3697514182 -0.3576402407 0 1.7875532635 -0.3894799423 -0.4608633151 0 1.6519495981 -1.7153240503 -1.2507729786 0 -2.9768223568 0.0643898222 0.7206890037 0 -0.5152477161 -1.9296184153 1.0556603249 0 0.3241548166 -1.7364059287 0.5757276323 0 1.7983155482 1.3658109829 -0.5102109631 0 0.8647194608 1.6813962368 -0.4898030305 0 -0.320004951 -1.7636723643 1.9859032628 0 2.1571653783 1.6851842368 -1.3470752207 0 -2.2826396406 -0.0755939293 0.0654267937 0 -1.6770024799 -0.7425754404 0.4646546673 0 -0.8140598411 2.19166638 -0.3985152429 0 -1.3626721822 1.3984966326 -0.1942380519 0 -0.9333679081 2.7830340654 0.3545592631 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:1.7713,-1.3698,-.3576;1.7876,-.3895,-.4609;1.652,-1.7153,-1.2508;-2.9768,.0644,.7207;-.5152,-1.9296,1.0557;.3242,-1.7364,.5757;1.7983,1.3658,-.5102;.8647,1.6814,-.4898;-.32,-1.7637,1.9859;2.1572,1.6852,-1.3471;-2.2826,-.0756,.0654;-1.677,-.7426,.4647;-.8141,2.1917,-.3985;-1.3627,1.3985,-.1942;-.9334,2.783,.3546; 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/ CONF27 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 25 203.6902365096 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) -0.0097085049 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.985825 0.000000 0.965070 1.549261 0.000000 5.075885 4.929639 5.336626 0.000000 2.745789 3.158285 3.172113 3.185534 0.000000 1.760670 2.242825 2.258227 3.763021 0.986034 0.000000 2.739947 1.756017 3.172262 5.100074 4.320229 3.602244 0.000000 3.185739 2.267375 3.568825 4.340212 4.163195 3.620627 0.985704 0.000000 3.165611 3.509540 3.790385 3.464283 0.964888 1.550574 4.528966 4.404678 0.000000 3.234266 2.286092 3.439182 5.767188 5.097227 4.331787 0.964943 1.550918 5.398123 0.000000 4.276516 4.116063 4.461176 0.964808 2.746205 3.132743 4.366143 3.647076 3.223317 4.980700 0.000000 3.600082 3.603388 3.869219 1.551218 1.762961 2.237111 4.180131 3.639640 2.279973 4.886433 0.985415 0.000000 4.401098 3.665323 4.698097 3.233491 4.380514 4.204097 2.742083 1.756989 4.644809 3.159821 2.740883 3.177972 0.000000 4.184726 3.632061 4.460952 2.285260 3.654685 3.642231 3.176909 2.264655 3.979885 3.714900 1.756903 2.262108 0.985811 0.000000 5.006826 4.258306 5.431039 3.420641 4.782830 4.696341 3.196630 2.271491 4.869295 3.694892 3.174254 3.604863 0.964920 1.549976 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:1.0633,-2.0295,-.3034;1.5079,-1.1639,-.1453;1.0944,-2.1579,-1.2594;-2.7689,1.2791,.0603;-1.5658,-1.6517,.3927;-.6176,-1.8064,.1706;2.2466,.3764,.2615;1.5656,1.0819,.1611;-1.6161,-1.7208,1.3538;2.9424,.6022,-.3677;-2.0274,.9229,-.4439;-1.9005,.0049,-.1089;.3011,2.2932,.0173;-.5564,1.8244,-.112;.2077,2.7662,.8532; 2.0464955 2.0303518 1.0732750 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= 5.98D-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 -382.395252889647 -382.395252890 1 3.810744261156e+02 -1.311984961677e+03 3.448274603855e+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 7.9739 155.49 0.0089 0.000 24 27 0.10339 25 26 0.68094 -382.102217726 2 Singlet-A 8.0563 153.90 0.0138 0.000 23 26 0.10585 24 26 0.66965 25 27 0.11887 3 Singlet-A 8.0842 153.37 0.0470 0.000 23 26 0.67219 24 26 -0.10658 4 Singlet-A 8.1647 151.85 0.1708 0.000 22 26 0.67560 5 Singlet-A 8.1949 151.29 0.1898 0.000 21 26 0.67538 23 27 -0.10235 6 Singlet-A 9.1106 136.09 0.0072 0.000 21 27 -0.13924 24 26 -0.13403 24 27 0.15730 25 27 0.60876 7 Singlet-A 9.1551 135.43 0.0290 0.000 22 26 0.10442 23 26 0.10856 23 27 0.15277 23 28 0.20667 24 27 0.49664 24 28 0.14654 24 30 -0.10391 25 28 -0.28607 8 Singlet-A 9.1816 135.04 0.0046 0.000 21 28 0.13820 22 27 0.13146 22 29 -0.11017 24 27 0.24950 24 28 0.10485 25 26 -0.11304 25 28 0.55616 9 Singlet-A 9.2123 134.59 0.0181 0.000 21 26 0.15327 21 28 0.11483 22 26 -0.10593 23 27 0.34344 23 28 -0.22109 24 27 -0.16763 24 28 0.43493 25 27 0.11608 10 Singlet-A 9.2422 134.15 0.0128 0.000 20 26 0.19006 21 27 0.32311 22 28 0.31158 23 26 0.10757 23 28 0.36529 24 27 -0.14461 25 29 -0.15927 11 Singlet-A 9.3357 132.81 0.0347 0.000 21 27 -0.13153 21 28 -0.10625 23 27 0.54823 24 28 -0.37924 12 Singlet-A 9.3814 132.16 0.0319 0.000 21 27 -0.32989 22 27 0.25853 22 28 -0.16616 23 28 0.42284 24 27 -0.22352 24 28 0.16004 13 Singlet-A 9.3868 132.08 0.0200 0.000 21 27 0.16760 22 27 0.58410 23 28 -0.17858 24 28 -0.13555 25 27 0.13556 25 28 -0.13392 14 Singlet-A 9.4142 131.70 0.0095 0.000 20 26 0.16277 21 27 -0.13336 21 28 0.56620 22 27 -0.10549 22 28 0.23190 24 28 -0.16016 25 28 -0.12112 15 Singlet-A 9.4213 131.60 0.0112 0.000 21 27 -0.34125 21 28 -0.23961 22 28 0.48293 23 28 -0.11284 24 28 0.15404 25 27 -0.12624 16 Singlet-A 9.6770 128.12 0.0124 0.000 20 26 0.63093 21 27 -0.14585 21 28 -0.13278 22 27 0.10971 22 28 -0.13956 17 Singlet-A 9.9275 124.89 0.0349 0.000 19 26 0.55583 20 28 -0.14417 22 29 0.10824 23 29 0.10363 25 29 0.29652 18 Singlet-A 9.9777 124.26 0.0071 0.000 19 26 -0.36703 22 28 0.14465 22 29 0.14617 23 29 0.10363 25 29 0.50523 19 Singlet-A 10.0580 123.27 0.0425 0.000 18 26 -0.20536 21 29 -0.18139 22 29 0.36227 23 29 -0.21292 24 29 0.36316 25 30 0.17337 20 Singlet-A 10.1238 122.47 0.1083 0.000 18 26 0.47722 20 27 0.15389 21 30 0.12671 22 29 0.32268 23 29 -0.21574 23 30 0.12395 25 30 -0.11996 PT1732.900S Sat Apr 22 05:02:14 2023 -19.12292 -19.12277 -19.12266 -19.12263 -19.12260 -1.02327 -1.01406 -1.01396 -0.99872 -0.99853 -0.53515 -0.53230 -0.53060 -0.52931 -0.52776 -0.42437 -0.42374 -0.39726 -0.39093 -0.37837 -0.32606 -0.32539 -0.32252 -0.32113 -0.31821 0.01148 0.05088 0.05214 0.08466 0.09031 0.11164 0.12731 0.13030 0.13643 0.14581 0.15574 0.16541 0.17363 0.18140 0.18918 0.19203 0.21006 0.23242 0.23646 0.24352 0.24460 0.26349 0.26784 0.28849 0.29310 0.30084 0.32285 0.37101 0.38581 0.40809 0.48388 0.49807 0.50351 0.52572 0.53680 0.58277 0.58534 0.60155 0.63141 0.63874 0.89928 0.94679 0.95840 0.96937 0.97812 0.98549 1.00776 1.01748 1.02811 1.03046 1.07533 1.08362 1.09062 1.10010 1.10605 1.20523 1.23693 1.25973 1.26931 1.29098 1.29988 1.32207 1.32437 1.33912 1.34547 1.37773 1.39323 1.41034 1.43648 1.44690 1.58376 1.59035 1.60467 1.61747 1.62943 1.67881 1.71191 1.74196 1.77870 1.81710 2.02034 2.02439 2.03117 2.03316 2.04728 2.26679 2.29722 2.30390 2.35413 2.35455 2.55651 2.56909 2.58005 2.58327 2.60758 2.69557 2.70454 2.73716 2.76197 2.77272 3.06628 3.07431 3.09638 3.10670 3.11652 3.12261 3.13517 3.14303 3.15899 3.17781 3.28868 3.30231 3.31304 3.32471 3.33443 3.66363 3.68012 3.70153 3.71608 3.72729 3.88412 3.89424 3.90268 3.91054 3.91595 4.97364 4.98648 4.99248 4.99960 5.01144 5.37040 5.38670 5.38838 5.40753 5.41279 5.65050 5.65598 5.65932 5.66393 5.67596 49.86320 49.86615 49.90490 49.90786 49.92682 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 -0.754137 0.442273 0.315754 0.322172 -0.753147 0.435328 -0.758302 0.431677 0.316509 0.320874 -0.762686 0.439618 -0.750108 0.435889 0.318285 -0.00000 -0.3869 1.9331 1.6419 2.5656 -29.6699 -37.5340 -29.3562 -2.1937 -12.8936 7.1237 2.5168 -5.3473 2.8305 -2.1937 -12.8936 7.1237 1.1985 20.6407 3.7556 -5.1602 21.8982 -1.7373 0.0033 -9.8847 13.2683 3.7976 -457.7483 -605.7129 -48.2798 -22.8147 -77.0155 -11.2723 60.5423 -24.3168 8.9759 -195.9638 -103.7758 -73.5144 1.0195 -20.0364 5.2627 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF27 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3952529 RMSD=8.468e-10 PG=C01 [X(H10O5)] 0 1.7713405834 -1.3697514182 -0.3576402407 0 1.7875532635 -0.3894799423 -0.4608633151 0 1.6519495981 -1.7153240503 -1.2507729786 0 -2.9768223568 0.0643898222 0.7206890037 0 -0.5152477161 -1.9296184153 1.0556603249 0 0.3241548166 -1.7364059287 0.5757276323 0 1.7983155482 1.3658109829 -0.5102109631 0 0.8647194608 1.6813962368 -0.4898030305 0 -0.320004951 -1.7636723643 1.9859032628 0 2.1571653783 1.6851842368 -1.3470752207 0 -2.2826396406 -0.0755939293 0.0654267937 0 -1.6770024799 -0.7425754404 0.4646546673 0 -0.8140598411 2.19166638 -0.3985152429 0 -1.3626721822 1.3984966326 -0.1942380519 0 -0.9333679081 2.7830340654 0.3545592631 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:1.7713,-1.3698,-.3576;1.7876,-.3895,-.4609;1.652,-1.7153,-1.2508;-2.9768,.0644,.7207;-.5152,-1.9296,1.0557;.3242,-1.7364,.5757;1.7983,1.3658,-.5102;.8647,1.6814,-.4898;-.32,-1.7637,1.9859;2.1572,1.6852,-1.3471;-2.2826,-.0756,.0654;-1.677,-.7426,.4647;-.8141,2.1917,-.3985;-1.3627,1.3985,-.1942;-.9334,2.783,.3546; 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/ CONF27 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 25 203.6902365096 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) -0.0097085049 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.985825 0.000000 0.965070 1.549261 0.000000 5.075885 4.929639 5.336626 0.000000 2.745789 3.158285 3.172113 3.185534 0.000000 1.760670 2.242825 2.258227 3.763021 0.986034 0.000000 2.739947 1.756017 3.172262 5.100074 4.320229 3.602244 0.000000 3.185739 2.267375 3.568825 4.340212 4.163195 3.620627 0.985704 0.000000 3.165611 3.509540 3.790385 3.464283 0.964888 1.550574 4.528966 4.404678 0.000000 3.234266 2.286092 3.439182 5.767188 5.097227 4.331787 0.964943 1.550918 5.398123 0.000000 4.276516 4.116063 4.461176 0.964808 2.746205 3.132743 4.366143 3.647076 3.223317 4.980700 0.000000 3.600082 3.603388 3.869219 1.551218 1.762961 2.237111 4.180131 3.639640 2.279973 4.886433 0.985415 0.000000 4.401098 3.665323 4.698097 3.233491 4.380514 4.204097 2.742083 1.756989 4.644809 3.159821 2.740883 3.177972 0.000000 4.184726 3.632061 4.460952 2.285260 3.654685 3.642231 3.176909 2.264655 3.979885 3.714900 1.756903 2.262108 0.985811 0.000000 5.006826 4.258306 5.431039 3.420641 4.782830 4.696341 3.196630 2.271491 4.869295 3.694892 3.174254 3.604863 0.964920 1.549976 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:1.0633,-2.0295,-.3034;1.5079,-1.1639,-.1453;1.0944,-2.1579,-1.2594;-2.7689,1.2791,.0603;-1.5658,-1.6517,.3927;-.6176,-1.8064,.1706;2.2466,.3764,.2615;1.5656,1.0819,.1611;-1.6161,-1.7208,1.3538;2.9424,.6022,-.3677;-2.0274,.9229,-.4439;-1.9005,.0049,-.1089;.3011,2.2932,.0173;-.5564,1.8244,-.112;.2077,2.7662,.8532; 2.0464955 2.0303518 1.0732750 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= 4.11D-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 -382.399215912167 -382.408797129432 -0.009581217265 -382.408841084126 -0.000043954694 -382.408850092672 -0.000009008546 -382.408855204265 -0.000005111594 -382.408855239310 -0.000000035045 -382.408855239411 -0.000000000101 -382.408855239417 -0.000000000006 -382.408855239 8 3.810433215567e+02 -1.312056553245e+03 3.449165541628e+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. PT367.500S Sat Apr 22 05:03:58 2023 -19.12269 -19.12256 -19.12245 -19.12241 -19.12240 -1.02229 -1.01305 -1.01295 -0.99764 -0.99746 -0.53403 -0.53119 -0.52952 -0.52822 -0.52667 -0.42449 -0.42383 -0.39753 -0.39117 -0.37880 -0.32631 -0.32563 -0.32270 -0.32147 -0.31854 0.01027 0.04907 0.05084 0.08263 0.08857 0.11042 0.12645 0.12951 0.13495 0.14489 0.15460 0.16372 0.17207 0.17979 0.18691 0.19009 0.20727 0.23010 0.23288 0.24006 0.24136 0.26095 0.26439 0.28475 0.28915 0.29813 0.31600 0.35582 0.37231 0.39612 0.46619 0.48158 0.48716 0.50279 0.50486 0.52977 0.54866 0.56453 0.56836 0.58307 0.59401 0.61874 0.62794 0.64989 0.66206 0.68799 0.69800 0.71094 0.74315 0.76879 0.79899 0.80670 0.82548 0.82687 0.84090 0.84546 0.85183 0.86647 0.87820 0.89680 0.90969 0.92158 0.93601 0.94914 0.96631 0.99384 1.01493 1.02642 1.03449 1.03940 1.05954 1.06625 1.07708 1.08444 1.09664 1.11724 1.12492 1.13829 1.15100 1.16239 1.19676 1.21557 1.23438 1.24730 1.26283 1.27275 1.28389 1.29843 1.33312 1.34125 1.37680 1.39537 1.46799 1.49660 1.51520 1.53652 1.55297 1.56037 1.57491 1.58213 1.60406 1.61945 1.65593 1.65820 1.75917 1.78977 1.84159 1.84471 1.91208 1.93550 2.19018 2.20728 2.22665 2.23323 2.24340 2.65693 2.67865 2.70840 2.74220 2.74929 2.77294 2.80806 2.82840 2.82923 2.86648 3.06407 3.09587 3.10358 3.12037 3.14964 3.15726 3.18694 3.20009 3.23716 3.27877 3.28750 3.31282 3.32796 3.36032 3.37929 3.40460 3.41821 3.44648 3.45830 3.46120 3.48954 3.49950 3.56027 3.56892 3.60796 3.77715 3.79356 3.80698 3.81456 3.85691 3.99770 4.00636 4.02474 4.03006 4.03444 4.11301 4.15058 4.17283 4.19734 4.25347 4.28699 4.30031 4.32851 4.33667 4.34636 4.62356 4.63019 4.64490 4.65752 4.66261 4.81359 4.82822 4.84810 4.85631 4.86732 5.04000 5.05119 5.07239 5.07629 5.09650 5.13032 5.13626 5.13944 5.14510 5.16798 5.26335 5.27014 5.27838 5.28586 5.29326 5.35059 5.36729 5.36931 5.41711 5.41814 5.42605 5.44211 5.44850 5.45614 5.45930 5.57565 5.57896 5.57949 5.58316 5.58768 5.64201 5.67008 5.68557 5.69645 5.70446 5.77415 5.78578 5.79515 5.90432 5.90884 6.90873 6.91663 6.97735 6.97799 6.98689 7.00044 7.01075 7.04338 7.04705 7.10046 14.38176 14.38530 14.38815 14.38871 14.39160 14.39742 14.39976 14.40280 14.40932 14.41283 14.42302 14.43080 14.44312 14.45094 14.45587 14.65846 14.66143 14.66199 14.66835 14.67198 15.05919 15.06284 15.06354 15.06489 15.06670 50.00340 50.00451 50.00753 50.00823 50.01361 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 -0.799981 0.505499 0.295229 0.296757 -0.797667 0.502664 -0.798978 0.497375 0.295607 0.298853 -0.796912 0.500466 -0.792330 0.497727 0.295691 0.00000 -0.3692 1.8367 1.5554 2.4350 -29.4311 -36.9776 -29.1729 -2.0829 -12.3377 6.7966 2.4294 -5.1171 2.6876 -2.0829 -12.3377 6.7966 1.1243 19.7769 3.6118 -4.9313 21.1140 -1.6132 -0.0243 -9.5516 12.6838 3.5855 -456.6480 -600.0667 -47.5924 -21.9342 -74.4312 -10.7200 58.8740 -23.4252 8.6359 -194.3356 -102.8008 -73.1463 0.3823 -19.2551 5.0858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF27 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.4088552 RMSD=7.513e-09 Dipole=-0.3275078,0.731541,0.524716 Quadrupole=-2.550031,-3.2389241,5.7889551,-1.0698927,-9.5248065,2.4118166 PG=C01 [X(H10O5)] 0 1.7713405834 -1.3697514182 -0.3576402407 0 1.7875532635 -0.3894799423 -0.4608633151 0 1.6519495981 -1.7153240503 -1.2507729786 0 -2.9768223568 0.0643898222 0.7206890037 0 -0.5152477161 -1.9296184153 1.0556603249 0 0.3241548166 -1.7364059287 0.5757276323 0 1.7983155482 1.3658109829 -0.5102109631 0 0.8647194608 1.6813962368 -0.4898030305 0 -0.320004951 -1.7636723643 1.9859032628 0 2.1571653783 1.6851842368 -1.3470752207 0 -2.2826396406 -0.0755939293 0.0654267937 0 -1.6770024799 -0.7425754404 0.4646546673 0 -0.8140598411 2.19166638 -0.3985152429 0 -1.3626721822 1.3984966326 -0.1942380519 0 -0.9333679081 2.7830340654 0.3545592631