Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF22 gas EM64L-G16RevC.01 21-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 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:-.9526,-.9858,1.7107;-.8649,-.6019,2.5845;-.0262,-1.1488,1.4056;-2.703,1.1665,.3515;1.5566,-1.306,.8938;1.7306,-.6936,.1371;-.3632,1.4623,-1.8062;-.6782,1.2021,-2.6732;1.7482,-2.1846,.5615;-1.0531,1.1484,-1.1715;-2.187,.5155,-.1254;-1.7702,-.061,.5601;1.9478,.314,-1.1739;1.0941,.7363,-1.4405;2.5463,1.039,-.9894; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070858/Gau-86959.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070858/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF22/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 5H2O-solo/ CONF22 gas 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 6 7 7 7 10 11 13 13 2 3 12 5 11 6 9 13 8 10 14 11 12 14 15 0.9584 0.9889 1.6875 1.6709 0.9579 0.9889 0.9587 1.6677 0.9585 0.9886 1.6687 1.6674 0.9879 0.989 0.9581 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 10 4 4 10 6 6 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 12 12 6 9 9 10 14 14 10 12 12 14 15 15 105.1642 116.5163 109.4985 110.0494 112.4442 105.4948 105.3838 111.541 109.3099 114.8795 106.1674 111.7088 110.9476 112.7786 105.547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 7 1 7 1 5 7 1 7 3 6 10 12 14 3 6 10 12 14 5 13 11 11 13 5 13 11 11 13 7 4 5 13 1 7 4 5 13 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.5923 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 177.968 177.6535 176.2817 177.6928 176.6718 182.2252 182.9969 181.9156 181.902 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 12 12 2 2 3 3 3 3 9 9 8 8 14 14 8 8 10 10 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 5 5 5 5 11 11 11 11 13 13 13 13 11 11 11 11 13 13 13 13 6 9 6 9 4 10 4 10 14 15 14 15 4 12 4 12 6 15 6 15 -112.7307 129.7114 11.8136 -105.7443 -20.3392 104.4636 -138.399 -13.5962 -5.7026 112.536 114.8576 -126.9038 -113.5623 124.989 127.6588 6.2102 -115.5892 122.9196 0.6339 -120.8573 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 260 175 207.2854843045 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= 6.85D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 30 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00091 0.00207 0.00330 0.00487 0.00927 0.01236 0.01465 0.01709 0.01950 0.02019 0.02271 0.02632 0.02731 0.03072 0.03669 0.05569 0.06495 0.06917 0.07783 0.07904 0.08585 0.08746 0.09503 0.10174 0.11141 0.11952 0.14182 0.16072 0.47856 0.48480 0.48603 0.49747 0.49894 0.55794 0.55901 0.55946 0.56042 0.57943 -1.31677593e-09 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 1.81564 1.86450 3.28377 3.25259 1.81598 1.86444 1.81677 3.25010 1.81661 1.86409 3.24776 3.25135 1.86221 1.86470 1.81629 1.85437 2.18147 1.96676 1.95172 2.06744 1.84788 1.85139 2.07924 1.95514 2.08413 1.85708 1.96957 1.94996 2.10564 1.85447 3.07646 3.07119 3.07015 3.02617 3.05804 3.12090 3.20097 3.15525 3.11720 3.15818 -2.30445 1.83221 0.12879 -2.01773 0.03863 2.34190 -2.23870 0.06457 -0.25659 1.93364 1.98916 -2.10379 -2.03822 2.05332 1.96857 -0.22307 -1.86286 2.11291 0.29745 -2.00996 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00007 0.00024 -0.00163 -0.00236 -0.00003 0.00016 0.00003 -0.00131 0.00000 0.00004 -0.00149 -0.00130 0.00015 0.00019 0.00003 -0.00093 -0.00231 -0.00106 0.00093 0.00004 0.00015 -0.00021 -0.00079 0.00044 0.00324 0.00029 0.00125 -0.00083 0.00045 -0.00041 0.00063 -0.00033 -0.00021 -0.00008 0.00152 0.00029 0.00070 0.00092 -0.00057 -0.00130 0.01116 0.00997 0.00594 0.00475 -0.02290 -0.01665 -0.01723 -0.01098 0.00299 0.00220 0.00340 0.00261 0.01629 0.01119 0.01740 0.01230 -0.00819 -0.00863 -0.00857 -0.00900 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00024 -0.00163 -0.00236 -0.00003 0.00016 0.00003 -0.00131 0.00000 0.00005 -0.00149 -0.00129 0.00015 0.00019 0.00003 -0.00093 -0.00231 -0.00106 0.00094 0.00004 0.00015 -0.00021 -0.00079 0.00045 0.00324 0.00030 0.00126 -0.00082 0.00045 -0.00041 0.00063 -0.00033 -0.00020 -0.00008 0.00152 0.00029 0.00070 0.00093 -0.00057 -0.00130 0.01116 0.00997 0.00594 0.00475 -0.02290 -0.01665 -0.01723 -0.01098 0.00299 0.00220 0.00340 0.00261 0.01629 0.01119 0.01740 0.01230 -0.00819 -0.00863 -0.00857 -0.00900 1.81571 1.86473 3.28215 3.25023 1.81595 1.86459 1.81679 3.24879 1.81661 1.86414 3.24627 3.25006 1.86235 1.86489 1.81632 1.85344 2.17916 1.96570 1.95266 2.06748 1.84803 1.85118 2.07845 1.95559 2.08738 1.85738 1.97083 1.94913 2.10608 1.85406 3.07709 3.07086 3.06995 3.02609 3.05957 3.12119 3.20167 3.15618 3.11663 3.15687 -2.29329 1.84218 0.13473 -2.01298 0.01573 2.32524 -2.25592 0.05359 -0.25361 1.93584 1.99257 -2.10117 -2.02194 2.06451 1.98597 -0.21077 -1.87105 2.10429 0.28889 -2.01896 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.024248 0.007270 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.838326e-07 Optimization completed on the basis of negligible forces. -- 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 6 7 7 7 10 11 13 13 2 3 12 5 11 6 9 13 8 10 14 11 12 14 15 0.9608 0.9866 1.7377 1.7212 0.961 0.9866 0.9614 1.7199 0.9613 0.9864 1.7186 1.7205 0.9854 0.9868 0.9611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 3 3 6 8 8 10 4 4 10 6 6 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 12 12 6 9 9 10 14 14 10 12 12 14 15 15 106.2475 124.9893 112.6871 111.8253 118.4553 105.8758 106.077 119.1315 112.0214 119.412 106.4027 112.848 111.7243 120.6442 106.2531 -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 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 5 7 1 7 1 5 7 1 3 6 10 12 14 3 6 10 12 5 13 11 11 13 5 13 11 11 7 4 5 13 1 7 4 5 13 -1 -1 -1 -1 -1 -2 -2 -2 -2 176.2683 -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 = 0.0 175.9662 175.9068 173.3867 175.213 178.8146 183.4021 180.7828 178.6023 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 12 12 2 2 3 3 3 3 9 9 8 8 14 14 8 8 10 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 5 5 5 5 11 11 11 11 13 13 13 13 11 11 11 11 13 13 13 6 9 6 9 4 10 4 10 14 15 14 15 4 12 4 12 6 15 6 -132.0352 104.9777 7.3794 -115.6077 2.2131 134.1807 -128.2679 3.6997 -14.7018 110.7894 113.9707 -120.5381 -116.7816 117.6466 112.7907 -12.781 -106.734 121.0611 17.0429 -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 Grimme-D3(BJ) -0.0099310326 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:-.9526,-.9858,1.7107;-.8649,-.6019,2.5845;-.0262,-1.1488,1.4056;-2.703,1.1665,.3515;1.5566,-1.306,.8938;1.7306,-.6936,.1371;-.3632,1.4623,-1.8062;-.6782,1.2021,-2.6732;1.7482,-2.1846,.5615;-1.0531,1.1484,-1.1715;-2.187,.5155,-.1254;-1.7702,-.061,.5601;1.9478,.314,-1.1739;1.0941,.7363,-1.4405;2.5463,1.039,-.9894; 0.000000 0.958434 0.000000 0.988918 1.546746 0.000000 3.089329 3.390013 3.692866 0.000000 2.658184 3.036095 1.670855 4.954947 0.000000 3.124297 3.568571 2.214147 4.812791 0.988851 0.000000 4.325409 4.877554 4.152929 3.196489 4.317279 3.578902 0.000000 4.907299 5.561761 4.752785 3.640050 4.899884 4.158679 0.958472 0.000000 3.170543 3.664144 2.221230 5.575627 0.958661 1.550278 4.833621 5.274593 0.000000 3.587772 4.148048 3.601820 2.245392 4.135227 3.585358 0.988604 1.548789 4.686135 0.000000 2.673790 3.215620 3.127791 0.957884 4.286137 4.108334 2.654670 3.039583 4.821663 1.667429 0.000000 1.687534 2.282661 2.222562 1.555798 3.567722 3.582519 3.146235 3.638939 4.109597 2.230451 0.987915 0.000000 4.292204 4.782858 3.562330 4.968239 2.655732 1.667738 2.656890 3.151624 3.048698 3.114768 4.270380 4.119509 0.000000 4.133448 4.672213 3.592941 4.220746 3.135924 2.222357 1.668723 2.208578 3.601072 2.202957 3.541741 3.583604 0.989012 0.000000 4.861383 5.205917 4.140071 5.419351 3.166249 2.221830 3.051513 3.641378 3.665232 3.605709 4.839875 4.716215 0.958079 1.550485 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:-1.6898,1.5172,.0552;-2.1099,1.7507,.8844;-1.8173,.5405,-.0334;1.1241,2.7019,.5263;-1.9659,-1.1229,-.085;-1.075,-1.5453,-.01;2.2596,-.2467,.0426;2.8134,-.2636,-.7395;-2.3269,-1.4325,-.9173;1.7834,.619,.0081;.925,2.041,-.1379;-.0495,1.8864,-.0886;.4577,-2.1992,.0586;1.1463,-1.4897,.0319;.6187,-2.6829,.8698; 2.1554452 2.1182068 1.0856400 -19.12626 -19.12491 -19.12460 -19.12402 -19.12362 -1.03192 -1.02118 -1.02049 -1.00275 -1.00154 -0.54645 -0.54103 -0.53955 -0.53881 -0.53620 -0.43802 -0.43523 -0.39312 -0.38942 -0.36295 -0.32857 -0.32405 -0.32368 -0.32233 -0.31695 0.00313 0.03544 0.03851 0.06651 0.06881 0.11083 0.12126 0.12895 0.13086 0.14483 0.15188 0.16420 0.17123 0.18306 0.19824 0.20321 0.21542 0.22808 0.23521 0.24368 0.25058 0.27318 0.28449 0.29967 0.30356 0.30707 0.32415 0.34451 0.36271 0.38331 0.47307 0.48531 0.48777 0.51297 0.51990 0.57562 0.58128 0.58237 0.63470 0.63946 0.87660 0.92940 0.93851 0.95656 0.95754 0.97865 1.02365 1.02772 1.02979 1.03270 1.08376 1.08839 1.09499 1.09842 1.11148 1.20886 1.24221 1.26398 1.27781 1.28876 1.30325 1.30770 1.32561 1.37122 1.37534 1.38847 1.39652 1.41327 1.43639 1.45886 1.56633 1.59086 1.60377 1.62363 1.62734 1.68776 1.76252 1.76815 1.78501 1.81271 2.01498 2.02201 2.02464 2.02829 2.03777 2.28355 2.31567 2.31895 2.33961 2.34270 2.51788 2.52616 2.54467 2.56573 2.58810 2.68723 2.69393 2.72354 2.75629 2.76334 3.09460 3.10340 3.11375 3.11557 3.12906 3.13541 3.14616 3.17768 3.19172 3.20722 3.29910 3.30814 3.31401 3.32429 3.33609 3.62863 3.66550 3.71070 3.73137 3.76592 3.88611 3.89714 3.90260 3.91747 3.92505 4.95617 4.97429 4.97985 4.98856 5.00156 5.35708 5.36261 5.40450 5.40922 5.43359 5.66437 5.67575 5.67605 5.68049 5.68412 49.86163 49.86340 49.91788 49.91959 49.93526 1-A. 0.2672 0.1873 1.1203 1.1668 -32.1115 -30.7694 -30.3756 0.6894 -1.3694 4.8388 -1.0260 0.3161 0.7099 0.6894 -1.3694 4.8388 4.3742 6.6798 1.0420 4.1784 0.5787 -12.9083 -3.0142 -2.9798 24.5966 -9.1307 -534.4270 -503.8404 -37.3859 -0.9550 -30.2052 13.9267 10.0455 -1.1008 4.6244 -176.6626 -81.6206 -83.4978 36.4382 16.3715 -2.2816 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:-1.0027,-1.0306,1.6783;-1.0135,-.9951,2.6384;-.0615,-1.1717,1.4179;-2.6261,1.4125,.4706;1.5715,-1.3225,.8955;1.7884,-.6795,.1793;-.3965,1.3008,-1.9575;-.7631,.9898,-2.79;1.8746,-2.1788,.5808;-1.0819,1.1181,-1.272;-2.2017,.711,-.0307;-1.8282,.0831,.6306;2.019,.4202,-1.1228;1.1601,.7564,-1.4734;2.5869,1.1888,-1.0201; 0.000000 0.960794 0.000000 0.986649 1.557902 0.000000 3.172199 3.618888 3.761993 0.000000 2.706381 3.134855 1.721196 5.027998 0.000000 3.187524 3.741323 2.280045 4.893768 0.986617 0.000000 4.361405 5.174350 4.197475 3.298329 4.346764 3.641577 0.000000 4.909701 5.785313 4.782339 3.778971 4.937613 4.255941 0.961308 0.000000 3.286595 3.738477 2.337450 5.759008 0.961392 1.554552 4.869163 5.325410 0.000000 3.650701 4.445394 3.676978 2.346840 4.206600 3.684606 0.986436 1.556399 4.800408 0.000000 2.718762 3.383302 3.197410 0.960975 4.385207 4.230610 2.705319 3.124212 5.034009 1.720541 0.000000 1.737698 2.420219 2.305564 1.558650 3.688374 3.723564 3.198537 3.695540 4.339334 2.290856 0.985437 0.000000 4.368247 5.034464 3.649385 5.010033 2.703841 1.719877 2.703123 3.293023 3.110985 3.182004 4.369344 4.241343 0.000000 4.219527 4.969852 3.683723 4.306379 3.178502 2.277717 1.718640 2.342309 3.653223 2.279937 3.658530 3.716202 0.986757 0.000000 5.009266 5.578321 4.304706 5.426631 3.317713 2.359427 3.129264 3.794035 3.796235 3.678207 4.913047 4.841590 0.961140 1.558321 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:-1.733,-1.5056,-.0373;-2.1628,-2.1408,.5414;-.7817,-1.7649,-.0738;-2.5335,1.4505,.7894;.9047,-2.1077,-.1042;1.4467,-1.2955,.0369;.5272,2.2222,-.1673;.5483,2.739,-.9776;1.271,-2.5363,-.8829;-.398,1.892,-.0779;-1.9684,1.2014,.0532;-1.9562,.2163,.0326;2.2818,.1991,.2006;1.6827,.9699,.0568;2.7853,.3944,.9956; 2.0600959 2.0505547 1.0490060 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= 9.23D-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 1.05135873e-01 7.36707433e-02 4.40757633e-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 -0.001728712 -0.000470721 -0.001606976 -0.000043286 0.000365771 0.003598625 0.001423967 -0.000129752 0.000688288 -0.002796159 0.001924380 0.001740968 -0.001316690 0.000254333 0.001623697 0.000974852 0.000076284 -0.001301933 0.002064857 0.000530475 0.000754490 -0.001610594 0.000037100 -0.003606631 0.001797717 -0.003197847 -0.000581616 -0.001489954 -0.000225164 0.000028176 0.000645338 -0.000309391 -0.002405909 -0.000535763 -0.000868100 0.001431994 0.000085436 -0.002307308 0.000505596 -0.000501740 0.001449461 -0.000611166 0.003030733 0.002870481 -0.000257601 0.003606631 0.001598724 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 0 1 -382.366794204018 -382.366855968994 -0.000061764976 -382.366846257102 0.000009711892 -382.366845957918 0.000000299184 -382.366846496464 -0.000000538546 -382.366846498130 -0.000000001666 -382.366846498324 -0.000000000194 -382.366846498351 -0.000000000027 -382.366846498 8 3.811495739151e+02 -1.312585337364e+03 3.451791919399e+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. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5706.200S Fri Apr 21 23:27:03 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 -0.696516 0.260984 0.432575 0.264130 -0.703602 0.437414 -0.693341 0.263275 0.265237 0.432482 -0.705288 0.444844 -0.700086 0.433558 0.264334 -0.00000 -19.12472 -19.12352 -19.12322 -19.12297 -19.12242 -1.02563 -1.01662 -1.01580 -1.00093 -0.99996 -0.54497 -0.54001 -0.53802 -0.53412 -0.53262 -0.43303 -0.43028 -0.38867 -0.38670 -0.35901 -0.32626 -0.32201 -0.32098 -0.32025 -0.31512 0.00577 0.03653 0.03850 0.06570 0.06739 0.11453 0.12286 0.12706 0.12924 0.14401 0.14967 0.16047 0.17322 0.18712 0.20382 0.20594 0.21198 0.22816 0.23625 0.24394 0.24951 0.27612 0.28236 0.29029 0.29519 0.29893 0.30923 0.33128 0.34975 0.37107 0.48633 0.48943 0.49525 0.50913 0.51199 0.56617 0.59185 0.59493 0.62652 0.63237 0.89004 0.93774 0.94679 0.95734 0.97106 0.98633 1.02612 1.02945 1.03237 1.03755 1.07331 1.07700 1.07752 1.08361 1.11735 1.23744 1.25982 1.26923 1.28790 1.29391 1.29713 1.30118 1.32599 1.35635 1.35970 1.36702 1.39365 1.41446 1.42578 1.45410 1.54176 1.58422 1.59839 1.61282 1.61932 1.70230 1.74862 1.76191 1.77826 1.80647 2.01746 2.02395 2.02693 2.02766 2.03295 2.30694 2.30906 2.31528 2.31650 2.32638 2.46114 2.49013 2.49350 2.50104 2.50738 2.67778 2.68337 2.70000 2.73364 2.73801 3.10280 3.10881 3.11245 3.11663 3.12223 3.13684 3.14024 3.17816 3.18473 3.20346 3.29684 3.30656 3.31245 3.31410 3.32159 3.65148 3.68830 3.70625 3.72542 3.74764 3.88259 3.88855 3.89482 3.90740 3.91151 4.95050 4.97093 4.97530 4.97764 4.98761 5.37700 5.38166 5.38809 5.39316 5.40496 5.65043 5.65645 5.65972 5.67035 5.67571 49.85579 49.85919 49.90847 49.91063 49.92345 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 -0.704486 0.270391 0.430565 0.267171 -0.694092 0.428885 -0.700029 0.268322 0.266215 0.432336 -0.700820 0.436308 -0.701431 0.431770 0.268896 -0.00000 -8.44434497e-02 -4.84141295e-02 3.73223929e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2146 -0.1231 0.9486 0.9804 -29.6456 -29.7009 -30.0310 0.7008 -4.7627 -0.1905 0.1469 0.0916 -0.2385 0.7008 -4.7627 -0.1905 -5.8447 -4.8107 0.3112 -5.1058 -2.0513 26.1937 4.4185 2.7817 -14.2312 4.6606 -528.3933 -532.1784 -39.7782 5.2862 -7.9003 10.0076 -15.3845 -2.7866 -0.2862 -162.4148 -82.9994 -81.0952 13.2634 -43.0387 -2.3397 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668465 6.252E-9 2.563E-6 -1.7475115,-0.4690478,2.2165593,-2.2680022,-1.6936073,0.8650311 C01 [X(H10O5)] 0.0311361 0.2572992 0.2856543 0.000002727 0.000004622 0.000006600 -0.000002917 -0.000002382 -0.000001695 -0.000001203 0.000000259 -0.000004402 0.000000735 0.000000391 -0.000000838 -0.000002594 -0.000003561 0.000002352 -0.000000384 -0.000001096 0.000000553 -0.000005849 0.000000831 -0.000000024 0.000002856 0.000001225 -0.000001589 0.000002489 0.000001251 -0.000000128 0.000004860 0.000001524 -0.000000054 0.000000992 0.000000193 -0.000000021 -0.000002213 -0.000000036 0.000000451 -0.000004406 0.000002575 -0.000002912 0.000002624 -0.000002339 -0.000000706 0.000002283 -0.000003457 0.000002412 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:-1.0027,-1.0306,1.6783;-1.0135,-.9951,2.6384;-.0615,-1.1717,1.4179;-2.6261,1.4125,.4706;1.5715,-1.3225,.8955;1.7884,-.6795,.1793;-.3965,1.3008,-1.9575;-.7631,.9898,-2.79;1.8746,-2.1788,.5808;-1.0819,1.1181,-1.272;-2.2017,.711,-.0307;-1.8282,.0831,.6306;2.019,.4202,-1.1228;1.1601,.7564,-1.4734;2.5869,1.1888,-1.0201; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF22 gas 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:-1.0027,-1.0306,1.6783;-1.0135,-.9951,2.6384;-.0615,-1.1717,1.4179;-2.6261,1.4125,.4706;1.5715,-1.3225,.8955;1.7884,-.6795,.1793;-.3965,1.3008,-1.9575;-.7631,.9898,-2.79;1.8746,-2.1788,.5808;-1.0819,1.1181,-1.272;-2.2017,.711,-.0307;-1.8282,.0831,.6306;2.019,.4202,-1.1228;1.1601,.7564,-1.4734;2.5869,1.1888,-1.0201; Optimization 5H2O-solo/ CONF22 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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/gas/CONF22/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 6 7 7 7 10 11 13 13 2 3 12 5 11 6 9 13 8 10 14 11 12 14 15 0.9608 0.9866 1.7377 1.7212 0.961 0.9866 0.9614 1.7199 0.9613 0.9864 1.7186 1.7205 0.9854 0.9868 0.9611 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 10 4 4 10 6 6 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 12 12 6 9 9 10 14 14 10 12 12 14 15 15 106.2475 124.9893 112.6871 111.8253 118.4553 105.8758 106.077 119.1315 112.0214 119.412 106.4027 112.848 111.7243 120.6442 106.2531 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 7 1 7 1 5 7 1 7 3 6 10 12 14 3 6 10 12 14 5 13 11 11 13 5 13 11 11 13 7 4 5 13 1 7 4 5 13 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.2683 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 175.9662 175.9068 173.3867 175.213 178.8146 183.4021 180.7828 178.6023 180.9501 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 12 12 2 2 3 3 3 3 9 9 8 8 14 14 8 8 10 10 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 5 5 5 5 11 11 11 11 13 13 13 13 11 11 11 11 13 13 13 13 6 9 6 9 4 10 4 10 14 15 14 15 4 12 4 12 6 15 6 15 -132.0352 104.9777 7.3794 -115.6077 2.2131 134.1807 -128.2679 3.6997 -14.7018 110.7894 113.9707 -120.5381 -116.7816 117.6466 112.7907 -12.781 -106.734 121.0611 17.0429 -115.1621 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. 0.00012 0.00060 0.00120 0.00166 0.00260 0.00320 0.00418 0.00776 0.00838 0.01027 0.01211 0.01467 0.01588 0.01681 0.01772 0.02020 0.02109 0.02210 0.02361 0.02374 0.02390 0.02533 0.02652 0.02708 0.06909 0.07186 0.07222 0.07349 0.07869 0.43983 0.44116 0.45152 0.45824 0.46159 0.54212 0.54246 0.54302 0.54342 0.54422 Angle between quadratic step and forces= 67.75 degrees. 1 2 0.00052640 0.00000019 0.00000017 0.00000005 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 1.81564 1.86450 3.28377 3.25259 1.81598 1.86444 1.81677 3.25010 1.81661 1.86409 3.24776 3.25135 1.86221 1.86470 1.81629 1.85437 2.18147 1.96676 1.95172 2.06744 1.84788 1.85139 2.07924 1.95514 2.08413 1.85708 1.96957 1.94996 2.10564 1.85447 3.07646 3.07119 3.07015 3.02617 3.05804 3.12090 3.20097 3.15525 3.11720 3.15818 -2.30445 1.83221 0.12879 -2.01773 0.03863 2.34190 -2.23870 0.06457 -0.25659 1.93364 1.98916 -2.10379 -2.03822 2.05332 1.96857 -0.22307 -1.86286 2.11291 0.29745 -2.00996 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00004 0.00000 0.00000 -0.00000 0.00004 -0.00000 -0.00001 0.00007 0.00008 -0.00001 -0.00001 0.00000 0.00008 0.00047 0.00014 -0.00017 0.00031 -0.00002 0.00003 -0.00006 -0.00018 -0.00018 -0.00003 0.00016 0.00024 -0.00037 0.00001 -0.00009 0.00016 0.00009 -0.00009 -0.00002 -0.00007 -0.00012 -0.00003 0.00006 0.00010 -0.00145 -0.00153 -0.00060 -0.00067 0.00100 0.00084 0.00016 -0.00001 0.00078 0.00073 0.00111 0.00107 0.00034 0.00037 0.00048 0.00052 -0.00068 -0.00035 -0.00084 -0.00051 -0.00001 -0.00001 0.00002 0.00004 0.00000 0.00000 -0.00000 0.00004 -0.00000 -0.00001 0.00007 0.00008 -0.00001 -0.00001 0.00000 0.00008 0.00047 0.00014 -0.00017 0.00031 -0.00002 0.00003 -0.00006 -0.00018 -0.00018 -0.00003 0.00016 0.00024 -0.00037 0.00001 -0.00009 0.00016 0.00009 -0.00009 -0.00002 -0.00007 -0.00012 -0.00003 0.00006 0.00010 -0.00145 -0.00153 -0.00060 -0.00067 0.00100 0.00084 0.00016 -0.00001 0.00078 0.00073 0.00111 0.00107 0.00034 0.00037 0.00048 0.00052 -0.00068 -0.00035 -0.00084 -0.00051 1.81563 1.86449 3.28380 3.25263 1.81598 1.86444 1.81677 3.25014 1.81661 1.86409 3.24783 3.25143 1.86220 1.86469 1.81629 1.85445 2.18194 1.96690 1.95155 2.06774 1.84786 1.85142 2.07918 1.95496 2.08395 1.85705 1.96972 1.95020 2.10527 1.85447 3.07638 3.07135 3.07025 3.02608 3.05802 3.12083 3.20085 3.15522 3.11726 3.15827 -2.30590 1.83068 0.12820 -2.01841 0.03963 2.34273 -2.23854 0.06457 -0.25582 1.93437 1.99027 -2.10272 -2.03789 2.05369 1.96905 -0.22256 -1.86354 2.11257 0.29662 -2.01046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001675 0.000526 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.936213e-09 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 6 7 7 7 10 11 13 13 2 3 12 5 11 6 9 13 8 10 14 11 12 14 15 0.9608 0.9866 1.7377 1.7212 0.961 0.9866 0.9614 1.7199 0.9613 0.9864 1.7186 1.7205 0.9854 0.9868 0.9611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 3 3 6 8 8 10 4 4 10 6 6 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 12 12 6 9 9 10 14 14 10 12 12 14 15 15 106.2475 124.9893 112.6871 111.8253 118.4553 105.8758 106.077 119.1315 112.0214 119.412 106.4027 112.848 111.7243 120.6442 106.2531 -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 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 5 7 1 7 1 5 7 1 3 6 10 12 14 3 6 10 12 5 13 11 11 13 5 13 11 11 7 4 5 13 1 7 4 5 13 -1 -1 -1 -1 -1 -2 -2 -2 -2 176.2683 -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 = 0.0 175.9662 175.9068 173.3867 175.213 178.8146 183.4021 180.7828 178.6023 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 12 12 2 2 3 3 3 3 9 9 8 8 14 14 8 8 10 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 5 5 5 5 11 11 11 11 13 13 13 13 11 11 11 11 13 13 13 6 9 6 9 4 10 4 10 14 15 14 15 4 12 4 12 6 15 6 -132.0352 104.9777 7.3794 -115.6077 2.2131 134.1807 -128.2679 3.6997 -14.7018 110.7894 113.9707 -120.5381 -116.7816 117.6466 112.7907 -12.781 -106.734 121.0611 17.0429 -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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.8992204646 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) -0.0094954540 0.000000 0.960794 0.000000 0.986649 1.557902 0.000000 3.172199 3.618888 3.761993 0.000000 2.706381 3.134855 1.721196 5.027998 0.000000 3.187524 3.741323 2.280045 4.893768 0.986617 0.000000 4.361405 5.174350 4.197475 3.298329 4.346764 3.641577 0.000000 4.909701 5.785313 4.782339 3.778971 4.937613 4.255941 0.961308 0.000000 3.286595 3.738477 2.337450 5.759008 0.961392 1.554552 4.869163 5.325410 0.000000 3.650701 4.445394 3.676978 2.346840 4.206600 3.684606 0.986436 1.556399 4.800408 0.000000 2.718762 3.383302 3.197410 0.960975 4.385207 4.230610 2.705319 3.124212 5.034009 1.720541 0.000000 1.737698 2.420219 2.305564 1.558650 3.688374 3.723564 3.198537 3.695540 4.339334 2.290856 0.985437 0.000000 4.368247 5.034464 3.649385 5.010033 2.703841 1.719877 2.703123 3.293023 3.110985 3.182004 4.369344 4.241343 0.000000 4.219527 4.969852 3.683723 4.306379 3.178502 2.277717 1.718640 2.342309 3.653223 2.279937 3.658530 3.716202 0.986757 0.000000 5.009266 5.578321 4.304706 5.426631 3.317713 2.359427 3.129264 3.794035 3.796235 3.678207 4.913047 4.841590 0.961140 1.558321 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:-1.733,-1.5056,-.0373;-2.1628,-2.1408,.5414;-.7817,-1.7649,-.0738;-2.5335,1.4505,.7894;.9047,-2.1077,-.1042;1.4467,-1.2955,.0369;.5272,2.2222,-.1673;.5483,2.739,-.9776;1.271,-2.5363,-.8829;-.398,1.892,-.0779;-1.9684,1.2014,.0532;-1.9562,.2163,.0326;2.2818,.1991,.2006;1.6827,.9699,.0568;2.7853,.3944,.9956; 2.0600959 2.0505547 1.0490060 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= 9.23D-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 -382.366846498348 -382.366846498 1 3.811495862625e+02 -1.312585338878e+03 3.451791811063e+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 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= 2.14D+01 1.08D+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= 1.19D+00 1.73D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 8.23D-03 1.33D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 2.17D-05 8.28D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.62D-08 1.75D-05. 25 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 1.59D-11 6.50D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 1.11D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 253 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 43.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 47.116 0.053 46.832 -0.640 0.081 37.306 51.466 0.172 51.273 -1.307 -0.063 46.835 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1520S Fri Apr 21 23:35:37 2023 -19.12472 -19.12352 -19.12322 -19.12297 -19.12242 -1.02563 -1.01662 -1.01580 -1.00093 -0.99996 -0.54497 -0.54001 -0.53802 -0.53413 -0.53262 -0.43303 -0.43028 -0.38867 -0.38670 -0.35901 -0.32626 -0.32201 -0.32098 -0.32025 -0.31512 0.00577 0.03653 0.03850 0.06570 0.06739 0.11453 0.12286 0.12706 0.12924 0.14401 0.14967 0.16047 0.17322 0.18712 0.20382 0.20594 0.21198 0.22816 0.23625 0.24394 0.24951 0.27612 0.28236 0.29029 0.29519 0.29893 0.30923 0.33128 0.34975 0.37107 0.48633 0.48943 0.49525 0.50913 0.51199 0.56617 0.59185 0.59493 0.62652 0.63237 0.89004 0.93774 0.94679 0.95734 0.97106 0.98633 1.02612 1.02945 1.03237 1.03755 1.07331 1.07700 1.07752 1.08361 1.11735 1.23744 1.25982 1.26923 1.28790 1.29391 1.29713 1.30118 1.32599 1.35635 1.35970 1.36702 1.39365 1.41446 1.42578 1.45410 1.54176 1.58422 1.59839 1.61282 1.61932 1.70230 1.74862 1.76191 1.77826 1.80647 2.01746 2.02395 2.02693 2.02766 2.03295 2.30694 2.30906 2.31528 2.31650 2.32638 2.46114 2.49013 2.49350 2.50104 2.50738 2.67778 2.68337 2.70000 2.73364 2.73801 3.10280 3.10881 3.11245 3.11663 3.12223 3.13684 3.14024 3.17816 3.18473 3.20346 3.29684 3.30656 3.31245 3.31410 3.32159 3.65148 3.68830 3.70625 3.72542 3.74764 3.88259 3.88855 3.89482 3.90740 3.91151 4.95050 4.97093 4.97530 4.97764 4.98761 5.37700 5.38166 5.38809 5.39316 5.40496 5.65043 5.65645 5.65972 5.67035 5.67571 49.85579 49.85919 49.90847 49.91063 49.92345 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 -0.704487 0.270392 0.430565 0.267171 -0.694093 0.428886 -0.700029 0.268322 0.266215 0.432336 -0.700820 0.436308 -0.701432 0.431770 0.268896 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O -0.003530 0.001008 0.000629 0.002659 -0.000765 -0.00000 -8.44430615e-02 -4.84142339e-02 3.73224622e-01 4.71157631e+01 5.31803778e-02 4.68317148e+01 -6.39752314e-01 8.13588986e-02 3.73060230e+01 -2.6462 -0.0006 -0.0003 0.0004 2.6809 3.2861 26.0519 46.9969 70.9799 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 26.0408 46.9960 70.9799 75.3325 184.7812 188.4788 202.5845 235.0168 246.4189 249.7298 275.0074 309.0837 313.3214 315.1703 429.3772 446.1854 473.2269 487.8209 557.7083 747.0465 835.4977 895.5851 919.9728 1027.2166 1641.3727 1651.8688 1666.8280 1685.2484 1698.8657 3299.5644 3390.5669 3400.7613 3449.1421 3459.9947 3883.9864 3885.2249 3887.5691 3889.0989 3891.9795 3.7076 4.6751 8.0596 7.2686 1.1238 5.7574 1.0449 1.1342 3.7496 4.5176 1.2490 2.0543 2.6613 2.8576 1.0492 1.0713 1.0694 1.0524 1.0845 1.0560 1.0677 1.0488 1.0406 1.0420 1.0818 1.0782 1.0733 1.0704 1.0667 1.0662 1.0646 1.0644 1.0624 1.0620 1.0666 1.0667 1.0670 1.0672 1.0670 0.0015 0.0061 0.0239 0.0243 0.0226 0.1205 0.0253 0.0369 0.1341 0.1660 0.0557 0.1156 0.1539 0.1672 0.1140 0.1257 0.1411 0.1476 0.1987 0.3472 0.4391 0.4956 0.5189 0.6478 1.7172 1.7335 1.7569 1.7912 1.8139 6.8391 7.2105 7.2526 7.4464 7.4910 9.4804 9.4870 9.5008 9.5100 9.5224 3.9457 0.0249 0.4924 1.3082 3.7457 0.4002 107.0179 123.7920 10.4426 110.0371 305.8524 37.7711 15.8198 12.0598 52.4416 12.9993 16.9485 26.0393 72.8352 41.5778 255.4659 209.8935 225.5803 16.7815 90.9207 20.7578 85.2049 58.5615 6.1262 27.0491 2367.5844 2189.9523 80.8302 80.3209 68.1160 77.5671 57.2038 54.3956 70.7518 -0.01 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0.147429e+01 0.168582 0.388175 9 0.143778e+01 0.157692 0.363100 10 0.142787e+01 0.154689 0.356185 11 0.136100e+01 0.133858 0.308219 12 0.129037e+01 0.110713 0.254926 13 0.128283e+01 0.108168 0.249065 14 0.127961e+01 0.107078 0.246556 15 0.114407e+01 0.058453 0.134594 16 0.113137e+01 0.053606 0.123432 17 0.111348e+01 0.046681 0.107488 18 0.110495e+01 0.043343 0.099800 19 0.107272e+01 0.030487 0.070198 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.412287e+06 5.615200 12.929475 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2146 -0.1231 0.9486 0.9804 -29.6456 -29.7009 -30.0310 0.7008 -4.7627 -0.1905 0.1469 0.0916 -0.2385 0.7008 -4.7627 -0.1905 -5.8447 -4.8108 0.3112 -5.1058 -2.0513 26.1937 4.4185 2.7817 -14.2312 4.6606 -528.3931 -532.1782 -39.7781 5.2862 -7.9003 10.0077 -15.3845 -2.7866 -0.2862 -162.4147 -82.9994 -81.0952 13.2634 -43.0387 -2.3397 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668465 4.522E-9 2.552E-6 0.1237971 0.1363309 -382.2305156 -382.2295714 -382.2814894 -1.7475129,-0.4690487,2.2165615,-2.2680043,-1.6936084,0.8650288 C01 [X(H10O5)] 0.0311366 0.2572997 0.2856546 -0.9180316 0.1012269 0.1514195 0.1097429 -0.7760154 0.120567 0.1015294 0.1011849 -0.6054825 0.2727375 0.0332576 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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:-1.0027,-1.0306,1.6783;-1.0135,-.9951,2.6384;-.0615,-1.1717,1.4179;-2.6261,1.4125,.4706;1.5715,-1.3225,.8955;1.7884,-.6795,.1793;-.3965,1.3008,-1.9575;-.7631,.9898,-2.79;1.8746,-2.1788,.5808;-1.0819,1.1181,-1.272;-2.2017,.711,-.0307;-1.8282,.0831,.6306;2.019,.4202,-1.1228;1.1601,.7564,-1.4734;2.5869,1.1888,-1.0201; Gaussian 16 21-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 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:-1.0027,-1.0306,1.6783;-1.0135,-.9951,2.6384;-.0615,-1.1717,1.4179;-2.6261,1.4125,.4706;1.5715,-1.3225,.8955;1.7884,-.6795,.1793;-.3965,1.3008,-1.9575;-.7631,.9898,-2.79;1.8746,-2.1788,.5808;-1.0819,1.1181,-1.272;-2.2017,.711,-.0307;-1.8282,.0831,.6306;2.019,.4202,-1.1228;1.1601,.7564,-1.4734;2.5869,1.1888,-1.0201; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-solo/ CONF22 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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 25 203.8992204646 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) -0.0094954540 0.000000 0.960794 0.000000 0.986649 1.557902 0.000000 3.172199 3.618888 3.761993 0.000000 2.706381 3.134855 1.721196 5.027998 0.000000 3.187524 3.741323 2.280045 4.893768 0.986617 0.000000 4.361405 5.174350 4.197475 3.298329 4.346764 3.641577 0.000000 4.909701 5.785313 4.782339 3.778971 4.937613 4.255941 0.961308 0.000000 3.286595 3.738477 2.337450 5.759008 0.961392 1.554552 4.869163 5.325410 0.000000 3.650701 4.445394 3.676978 2.346840 4.206600 3.684606 0.986436 1.556399 4.800408 0.000000 2.718762 3.383302 3.197410 0.960975 4.385207 4.230610 2.705319 3.124212 5.034009 1.720541 0.000000 1.737698 2.420219 2.305564 1.558650 3.688374 3.723564 3.198537 3.695540 4.339334 2.290856 0.985437 0.000000 4.368247 5.034464 3.649385 5.010033 2.703841 1.719877 2.703123 3.293023 3.110985 3.182004 4.369344 4.241343 0.000000 4.219527 4.969852 3.683723 4.306379 3.178502 2.277717 1.718640 2.342309 3.653223 2.279937 3.658530 3.716202 0.986757 0.000000 5.009266 5.578321 4.304706 5.426631 3.317713 2.359427 3.129264 3.794035 3.796235 3.678207 4.913047 4.841590 0.961140 1.558321 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:-1.733,-1.5056,-.0373;-2.1628,-2.1408,.5414;-.7817,-1.7649,-.0738;-2.5335,1.4505,.7894;.9047,-2.1077,-.1042;1.4467,-1.2955,.0369;.5272,2.2222,-.1673;.5483,2.739,-.9776;1.271,-2.5363,-.8829;-.398,1.892,-.0779;-1.9684,1.2014,.0532;-1.9562,.2163,.0326;2.2818,.1991,.2006;1.6827,.9699,.0568;2.7853,.3944,.9956; 2.0600959 2.0505547 1.0490060 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= 9.23D-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 -382.366846498349 -382.366846498 1 3.811495672096e+02 -1.312585333811e+03 3.451791950924e+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. PT33.900S Fri Apr 21 23:35:46 2023 -19.12472 -19.12352 -19.12322 -19.12297 -19.12242 -1.02563 -1.01662 -1.01580 -1.00093 -0.99996 -0.54497 -0.54001 -0.53802 -0.53412 -0.53262 -0.43303 -0.43028 -0.38867 -0.38669 -0.35901 -0.32626 -0.32201 -0.32098 -0.32025 -0.31512 0.00577 0.03653 0.03850 0.06570 0.06739 0.11453 0.12286 0.12706 0.12924 0.14401 0.14967 0.16047 0.17322 0.18712 0.20382 0.20594 0.21198 0.22816 0.23625 0.24394 0.24951 0.27612 0.28236 0.29029 0.29519 0.29893 0.30923 0.33128 0.34975 0.37107 0.48633 0.48943 0.49525 0.50913 0.51199 0.56617 0.59185 0.59493 0.62652 0.63237 0.89004 0.93774 0.94679 0.95734 0.97106 0.98633 1.02612 1.02945 1.03237 1.03755 1.07331 1.07700 1.07752 1.08361 1.11735 1.23744 1.25982 1.26923 1.28790 1.29391 1.29713 1.30118 1.32599 1.35635 1.35970 1.36702 1.39365 1.41446 1.42578 1.45410 1.54176 1.58422 1.59839 1.61282 1.61932 1.70230 1.74862 1.76191 1.77826 1.80647 2.01746 2.02395 2.02693 2.02766 2.03295 2.30694 2.30906 2.31528 2.31650 2.32638 2.46114 2.49013 2.49350 2.50104 2.50738 2.67778 2.68337 2.70000 2.73364 2.73801 3.10280 3.10881 3.11245 3.11663 3.12223 3.13684 3.14024 3.17816 3.18473 3.20346 3.29684 3.30656 3.31245 3.31410 3.32159 3.65148 3.68830 3.70625 3.72542 3.74764 3.88259 3.88855 3.89482 3.90740 3.91151 4.95050 4.97093 4.97530 4.97764 4.98761 5.37700 5.38166 5.38809 5.39316 5.40496 5.65043 5.65646 5.65972 5.67035 5.67571 49.85579 49.85919 49.90847 49.91063 49.92345 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 -0.704486 0.270391 0.430564 0.267171 -0.694092 0.428885 -0.700029 0.268322 0.266215 0.432336 -0.700820 0.436308 -0.701431 0.431770 0.268896 0.00000 -0.2146 -0.1231 0.9486 0.9804 -29.6456 -29.7009 -30.0310 0.7008 -4.7627 -0.1905 0.1469 0.0916 -0.2385 0.7008 -4.7627 -0.1905 -5.8447 -4.8107 0.3112 -5.1057 -2.0513 26.1937 4.4185 2.7817 -14.2312 4.6605 -528.3934 -532.1784 -39.7782 5.2862 -7.9003 10.0076 -15.3845 -2.7866 -0.2862 -162.4148 -82.9995 -81.0952 13.2634 -43.0387 -2.3397 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 21-Apr-2023 0 Wavefunction 5H2O-solo/ CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668465 RMSD=6.597e-09 Dipole=0.0311358,0.2572989,0.285654 Quadrupole=-1.7475099,-0.4690484,2.2165584,-2.2680014,-1.6936071,0.8650316 PG=C01 [X(H10O5)] 0 -1.0026664363 -1.0306025976 1.6783257574 0 -1.0135202171 -0.9950983543 2.6384017512 0 -0.0615199595 -1.1717056807 1.4179249457 0 -2.6261295255 1.4124507776 0.4705569871 0 1.5715415939 -1.3224570057 0.8955276921 0 1.788369895 -0.6795133091 0.1792725321 0 -0.3965336829 1.3007726973 -1.9574882278 0 -0.7630961587 0.9897985458 -2.7899790723 0 1.8746150372 -2.1788316301 0.580815948 0 -1.0819494411 1.1180923155 -1.2720034157 0 -2.2016691051 0.7110069211 -0.0307251457 0 -1.8281993849 0.0831368187 0.6306256218 0 2.0189974878 0.4202329525 -1.122781383 0 1.160085094 0.756397401 -1.4734268469 0 2.5869430033 1.1887985118 -1.0201387873 Gaussian 16 21-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 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:-1.0027,-1.0306,1.6783;-1.0135,-.9951,2.6384;-.0615,-1.1717,1.4179;-2.6261,1.4125,.4706;1.5715,-1.3225,.8955;1.7884,-.6795,.1793;-.3965,1.3008,-1.9575;-.7631,.9898,-2.79;1.8746,-2.1788,.5808;-1.0819,1.1181,-1.272;-2.2017,.711,-.0307;-1.8282,.0831,.6306;2.019,.4202,-1.1228;1.1601,.7564,-1.4734;2.5869,1.1888,-1.0201; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 5H2O-solo/ CONF22 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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 25 203.8992204646 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) -0.0094954540 0.000000 0.960794 0.000000 0.986649 1.557902 0.000000 3.172199 3.618888 3.761993 0.000000 2.706381 3.134855 1.721196 5.027998 0.000000 3.187524 3.741323 2.280045 4.893768 0.986617 0.000000 4.361405 5.174350 4.197475 3.298329 4.346764 3.641577 0.000000 4.909701 5.785313 4.782339 3.778971 4.937613 4.255941 0.961308 0.000000 3.286595 3.738477 2.337450 5.759008 0.961392 1.554552 4.869163 5.325410 0.000000 3.650701 4.445394 3.676978 2.346840 4.206600 3.684606 0.986436 1.556399 4.800408 0.000000 2.718762 3.383302 3.197410 0.960975 4.385207 4.230610 2.705319 3.124212 5.034009 1.720541 0.000000 1.737698 2.420219 2.305564 1.558650 3.688374 3.723564 3.198537 3.695540 4.339334 2.290856 0.985437 0.000000 4.368247 5.034464 3.649385 5.010033 2.703841 1.719877 2.703123 3.293023 3.110985 3.182004 4.369344 4.241343 0.000000 4.219527 4.969852 3.683723 4.306379 3.178502 2.277717 1.718640 2.342309 3.653223 2.279937 3.658530 3.716202 0.986757 0.000000 5.009266 5.578321 4.304706 5.426631 3.317713 2.359427 3.129264 3.794035 3.796235 3.678207 4.913047 4.841590 0.961140 1.558321 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:-1.733,-1.5056,-.0373;-2.1628,-2.1408,.5414;-.7817,-1.7649,-.0738;-2.5335,1.4505,.7894;.9047,-2.1077,-.1042;1.4467,-1.2955,.0369;.5272,2.2222,-.1673;.5483,2.739,-.9776;1.271,-2.5363,-.8829;-.398,1.892,-.0779;-1.9684,1.2014,.0532;-1.9562,.2163,.0326;2.2818,.1991,.2006;1.6827,.9699,.0568;2.7853,.3944,.9956; 2.0600959 2.0505547 1.0490060 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= 9.23D-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 -382.366846498349 -382.366846498 1 3.811495672096e+02 -1.312585333811e+03 3.451791950924e+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 7.7126 160.76 0.0282 0.000 25 26 0.66336 25 27 -0.19125 -382.083413658 2 Singlet-A 7.8940 157.06 0.0340 0.000 23 26 0.18255 23 28 0.11287 24 26 0.61966 24 27 0.11732 24 28 0.12348 3 Singlet-A 7.9075 156.79 0.0681 0.000 22 28 -0.11352 23 26 0.63047 23 27 0.11571 24 26 -0.18514 24 28 0.10057 4 Singlet-A 7.9191 156.56 0.0434 0.000 22 26 0.64673 22 27 0.14397 23 28 -0.12505 5 Singlet-A 8.0123 154.74 0.1103 0.000 21 26 0.63115 21 27 -0.17008 25 28 0.17601 25 30 0.10755 6 Singlet-A 8.6425 143.46 0.0019 0.000 21 30 -0.13618 25 26 0.22723 25 27 0.61269 25 28 -0.13833 7 Singlet-A 8.6868 142.73 0.0040 0.000 20 26 0.25834 21 26 -0.19608 21 27 -0.18023 22 27 -0.10276 23 27 0.11389 23 28 0.12553 24 28 0.10041 25 27 0.10777 25 28 0.46762 25 30 0.17305 8 Singlet-A 8.7558 141.60 0.0050 0.000 22 26 -0.13687 22 27 0.27147 22 29 -0.15149 23 27 -0.19170 23 29 0.11401 24 26 -0.20586 24 27 0.46212 24 29 -0.12521 25 28 0.12715 9 Singlet-A 8.7643 141.47 0.0049 0.000 21 26 0.16901 22 26 0.11394 22 27 -0.16212 23 27 0.22210 23 28 0.27558 24 26 -0.12555 24 27 0.18879 24 28 0.32578 24 29 0.12126 24 30 -0.14444 25 28 -0.22820 25 30 -0.11639 10 Singlet-A 8.7937 140.99 0.0042 0.000 22 26 0.12562 22 28 0.34308 22 29 -0.15671 23 26 0.21388 23 27 -0.19467 23 28 0.34904 23 29 -0.18760 24 28 -0.24309 25 28 -0.10035 11 Singlet-A 8.9149 139.08 0.0045 0.000 20 26 0.28180 21 28 0.10164 22 27 0.19597 22 28 0.16930 23 27 0.42799 23 28 -0.17621 24 27 0.20252 24 28 -0.21816 25 28 -0.10790 12 Singlet-A 8.9336 138.78 0.0230 0.000 20 26 0.18062 21 27 -0.28154 22 27 0.38831 23 27 -0.10055 24 27 -0.27750 24 28 0.24473 25 28 -0.21714 13 Singlet-A 8.9541 138.47 0.0051 0.000 20 26 -0.13633 21 27 0.34286 22 27 0.33698 23 27 0.23287 23 28 0.27210 24 27 -0.21805 25 28 0.19691 14 Singlet-A 8.9752 138.14 0.0038 0.000 20 26 0.13898 21 27 0.29992 22 28 0.36689 23 27 -0.16818 23 28 -0.23385 24 28 0.34319 15 Singlet-A 9.0267 137.35 0.0132 0.000 20 26 0.38975 21 27 0.19438 21 28 0.30567 22 28 -0.34407 23 27 -0.17994 24 28 -0.10824 16 Singlet-A 9.0738 136.64 0.0079 0.000 20 26 -0.30327 21 27 -0.11549 21 28 0.56286 21 30 0.11111 25 27 0.12687 17 Singlet-A 9.4633 131.02 0.0155 0.000 20 27 -0.12796 21 27 0.24503 24 29 -0.14016 25 28 -0.15551 25 29 0.16522 25 30 0.53936 18 Singlet-A 9.4966 130.56 0.0017 0.000 22 27 0.17838 22 29 0.23264 22 30 -0.11801 23 27 -0.10693 23 29 -0.29831 24 27 0.14096 24 29 0.40630 24 30 -0.17990 25 29 0.10360 25 30 0.17273 19 Singlet-A 9.5213 130.22 0.0152 0.000 19 26 0.13391 20 28 0.12768 22 28 0.19762 22 29 0.34634 22 30 0.10557 23 28 0.12240 23 29 0.42025 24 28 -0.14827 24 30 -0.21284 20 Singlet-A 9.5462 129.88 0.0018 0.000 22 29 0.39172 22 30 -0.17619 23 28 0.20187 23 30 0.31317 24 27 0.13453 24 28 0.10166 24 29 -0.15325 24 30 0.28186 25 29 -0.12996 PT1657.200S Fri Apr 21 23:42:42 2023 -19.12472 -19.12352 -19.12322 -19.12297 -19.12242 -1.02563 -1.01662 -1.01580 -1.00093 -0.99996 -0.54497 -0.54001 -0.53802 -0.53412 -0.53262 -0.43303 -0.43028 -0.38867 -0.38669 -0.35901 -0.32626 -0.32201 -0.32098 -0.32025 -0.31512 0.00577 0.03653 0.03850 0.06570 0.06739 0.11453 0.12286 0.12706 0.12924 0.14401 0.14967 0.16047 0.17322 0.18712 0.20382 0.20594 0.21198 0.22816 0.23625 0.24394 0.24951 0.27612 0.28236 0.29029 0.29519 0.29893 0.30923 0.33128 0.34975 0.37107 0.48633 0.48943 0.49525 0.50913 0.51199 0.56617 0.59185 0.59493 0.62652 0.63237 0.89004 0.93774 0.94679 0.95734 0.97106 0.98633 1.02612 1.02945 1.03237 1.03755 1.07331 1.07700 1.07752 1.08361 1.11735 1.23744 1.25982 1.26923 1.28790 1.29391 1.29713 1.30118 1.32599 1.35635 1.35970 1.36702 1.39365 1.41446 1.42578 1.45410 1.54176 1.58422 1.59839 1.61282 1.61932 1.70230 1.74862 1.76191 1.77826 1.80647 2.01746 2.02395 2.02693 2.02766 2.03295 2.30694 2.30906 2.31528 2.31650 2.32638 2.46114 2.49013 2.49350 2.50104 2.50738 2.67778 2.68337 2.70000 2.73364 2.73801 3.10280 3.10881 3.11245 3.11663 3.12223 3.13684 3.14024 3.17816 3.18473 3.20346 3.29684 3.30656 3.31245 3.31410 3.32159 3.65148 3.68830 3.70625 3.72542 3.74764 3.88259 3.88855 3.89482 3.90740 3.91151 4.95050 4.97093 4.97530 4.97764 4.98761 5.37700 5.38166 5.38809 5.39316 5.40496 5.65043 5.65646 5.65972 5.67035 5.67571 49.85579 49.85919 49.90847 49.91063 49.92345 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 -0.704486 0.270391 0.430564 0.267171 -0.694092 0.428885 -0.700029 0.268322 0.266215 0.432336 -0.700820 0.436308 -0.701431 0.431770 0.268896 0.00000 -0.2146 -0.1231 0.9486 0.9804 -29.6456 -29.7009 -30.0310 0.7008 -4.7627 -0.1905 0.1469 0.0916 -0.2385 0.7008 -4.7627 -0.1905 -5.8447 -4.8107 0.3112 -5.1057 -2.0513 26.1937 4.4185 2.7817 -14.2312 4.6605 -528.3934 -532.1784 -39.7782 5.2862 -7.9003 10.0076 -15.3845 -2.7866 -0.2862 -162.4148 -82.9995 -81.0952 13.2634 -43.0387 -2.3397 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 21-Apr-2023 0 Electronic spectrum 5H2O-solo/ CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668465 RMSD=6.597e-09 PG=C01 [X(H10O5)] 0 -1.0026664363 -1.0306025976 1.6783257574 0 -1.0135202171 -0.9950983543 2.6384017512 0 -0.0615199595 -1.1717056807 1.4179249457 0 -2.6261295255 1.4124507776 0.4705569871 0 1.5715415939 -1.3224570057 0.8955276921 0 1.788369895 -0.6795133091 0.1792725321 0 -0.3965336829 1.3007726973 -1.9574882278 0 -0.7630961587 0.9897985458 -2.7899790723 0 1.8746150372 -2.1788316301 0.580815948 0 -1.0819494411 1.1180923155 -1.2720034157 0 -2.2016691051 0.7110069211 -0.0307251457 0 -1.8281993849 0.0831368187 0.6306256218 0 2.0189974878 0.4202329525 -1.122781383 0 1.160085094 0.756397401 -1.4734268469 0 2.5869430033 1.1887985118 -1.0201387873 Gaussian 16 21-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 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:-1.0027,-1.0306,1.6783;-1.0135,-.9951,2.6384;-.0615,-1.1717,1.4179;-2.6261,1.4125,.4706;1.5715,-1.3225,.8955;1.7884,-.6795,.1793;-.3965,1.3008,-1.9575;-.7631,.9898,-2.79;1.8746,-2.1788,.5808;-1.0819,1.1181,-1.272;-2.2017,.711,-.0307;-1.8282,.0831,.6306;2.019,.4202,-1.1228;1.1601,.7564,-1.4734;2.5869,1.1888,-1.0201; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-solo/ CONF22 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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 25 203.8992204646 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) -0.0094954540 0.000000 0.960794 0.000000 0.986649 1.557902 0.000000 3.172199 3.618888 3.761993 0.000000 2.706381 3.134855 1.721196 5.027998 0.000000 3.187524 3.741323 2.280045 4.893768 0.986617 0.000000 4.361405 5.174350 4.197475 3.298329 4.346764 3.641577 0.000000 4.909701 5.785313 4.782339 3.778971 4.937613 4.255941 0.961308 0.000000 3.286595 3.738477 2.337450 5.759008 0.961392 1.554552 4.869163 5.325410 0.000000 3.650701 4.445394 3.676978 2.346840 4.206600 3.684606 0.986436 1.556399 4.800408 0.000000 2.718762 3.383302 3.197410 0.960975 4.385207 4.230610 2.705319 3.124212 5.034009 1.720541 0.000000 1.737698 2.420219 2.305564 1.558650 3.688374 3.723564 3.198537 3.695540 4.339334 2.290856 0.985437 0.000000 4.368247 5.034464 3.649385 5.010033 2.703841 1.719877 2.703123 3.293023 3.110985 3.182004 4.369344 4.241343 0.000000 4.219527 4.969852 3.683723 4.306379 3.178502 2.277717 1.718640 2.342309 3.653223 2.279937 3.658530 3.716202 0.986757 0.000000 5.009266 5.578321 4.304706 5.426631 3.317713 2.359427 3.129264 3.794035 3.796235 3.678207 4.913047 4.841590 0.961140 1.558321 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:-1.733,-1.5056,-.0373;-2.1628,-2.1408,.5414;-.7817,-1.7649,-.0738;-2.5335,1.4505,.7894;.9047,-2.1077,-.1042;1.4467,-1.2955,.0369;.5272,2.2222,-.1673;.5483,2.739,-.9776;1.271,-2.5363,-.8829;-.398,1.892,-.0779;-1.9684,1.2014,.0532;-1.9562,.2163,.0326;2.2818,.1991,.2006;1.6827,.9699,.0568;2.7853,.3944,.9956; 2.0600959 2.0505547 1.0490060 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= 6.06D-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 -382.370956403559 -382.382452688641 -0.011496285081 -382.382520337621 -0.000067648980 -382.382554505050 -0.000034167430 -382.382564620392 -0.000010115341 -382.382564679380 -0.000000058988 -382.382564681423 -0.000000002043 -382.382564682317 -0.000000000894 -382.382564682383 -0.000000000066 -382.382564682 9 3.811080932452e+02 -1.312618187962e+03 3.452378050239e+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. PT367.300S Fri Apr 21 23:44:28 2023 -19.12413 -19.12295 -19.12257 -19.12235 -19.12171 -1.02392 -1.01488 -1.01402 -0.99908 -0.99809 -0.54309 -0.53813 -0.53614 -0.53238 -0.53081 -0.43274 -0.42994 -0.38862 -0.38664 -0.35938 -0.32616 -0.32185 -0.32106 -0.32034 -0.31525 0.00474 0.03537 0.03736 0.06432 0.06644 0.11422 0.12351 0.12677 0.12869 0.14261 0.14848 0.15937 0.17190 0.18594 0.20075 0.20379 0.20690 0.22551 0.23481 0.24216 0.24761 0.26878 0.27469 0.28805 0.29221 0.29559 0.30373 0.32416 0.34388 0.36317 0.46505 0.47210 0.47610 0.48980 0.49315 0.52529 0.55833 0.56114 0.57560 0.58712 0.58818 0.60644 0.61485 0.63699 0.66211 0.69581 0.69988 0.71487 0.76715 0.77965 0.79010 0.80243 0.81244 0.82025 0.83661 0.84842 0.85241 0.86794 0.86930 0.89063 0.91284 0.93200 0.94128 0.94480 0.95484 1.00171 1.01377 1.02855 1.03441 1.05369 1.07924 1.08689 1.10028 1.11667 1.12239 1.13237 1.13417 1.14607 1.14959 1.15918 1.18196 1.19148 1.19487 1.20485 1.25051 1.26649 1.28129 1.29567 1.30733 1.33223 1.36167 1.38445 1.44095 1.47863 1.48668 1.49634 1.52020 1.55888 1.56646 1.57941 1.59027 1.60520 1.65041 1.67731 1.70530 1.75744 1.80628 1.86802 1.88381 1.89396 2.16722 2.17549 2.18653 2.20779 2.21333 2.67862 2.69727 2.70331 2.72676 2.75081 2.76636 2.77234 2.83155 2.83887 2.87689 3.02825 3.11168 3.13198 3.14136 3.15216 3.16321 3.16455 3.20555 3.28507 3.29027 3.31384 3.32707 3.33026 3.33726 3.35459 3.38865 3.40924 3.41779 3.42296 3.43056 3.51522 3.51630 3.53377 3.53933 3.54927 3.75836 3.77082 3.79320 3.79852 3.82591 3.98118 3.99230 3.99658 4.01407 4.01766 4.12250 4.14734 4.18794 4.21214 4.25663 4.27613 4.28232 4.30552 4.31865 4.35136 4.63174 4.63967 4.64726 4.64957 4.65441 4.81238 4.82332 4.84410 4.84520 4.87810 5.08259 5.08843 5.10280 5.11073 5.11252 5.12203 5.14719 5.17534 5.19156 5.20069 5.25207 5.25688 5.26517 5.26850 5.27805 5.37974 5.38832 5.39055 5.41789 5.42863 5.46579 5.48156 5.48619 5.50188 5.50803 5.54550 5.57849 5.58260 5.58699 5.59173 5.59644 5.61945 5.62906 5.70353 5.70695 5.78192 5.78415 5.79858 5.85686 5.86825 6.92337 6.93111 6.97557 6.99132 7.00286 7.00369 7.00871 7.04748 7.06272 7.09052 14.36676 14.37190 14.37511 14.37960 14.38083 14.39234 14.40578 14.40957 14.41968 14.42407 14.43656 14.43862 14.44685 14.45354 14.46909 14.65408 14.65644 14.65774 14.66413 14.66991 15.06356 15.06555 15.06734 15.06927 15.07801 49.98991 49.99945 50.01270 50.01717 50.01859 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 -0.697361 0.225474 0.474446 0.226194 -0.709843 0.478817 -0.712338 0.231057 0.231043 0.481419 -0.695677 0.466727 -0.710571 0.480806 0.229808 -0.00000 -0.2000 -0.1065 0.8700 0.8991 -29.4062 -29.4641 -29.9346 0.6538 -4.4802 -0.1895 0.1955 0.1375 -0.3330 0.6538 -4.4802 -0.1895 -5.5866 -4.6120 0.2547 -4.8888 -1.9521 25.0413 4.2850 2.7298 -13.6141 4.5447 -526.5115 -529.9484 -39.3601 5.0253 -7.1974 9.7320 -15.2363 -2.5656 -0.2421 -162.1863 -82.5451 -80.7180 13.0192 -41.7402 -2.3546 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 21-Apr-2023 0 Single Point 5H2O-solo/ CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3825647 RMSD=3.471e-09 Dipole=0.0265001,0.2374735,0.2608133 Quadrupole=-1.6047942,-0.4833861,2.0881803,-2.1564683,-1.6064314,0.7626321 PG=C01 [X(H10O5)] 0 -1.0026664363 -1.0306025976 1.6783257574 0 -1.0135202171 -0.9950983543 2.6384017512 0 -0.0615199595 -1.1717056807 1.4179249457 0 -2.6261295255 1.4124507776 0.4705569871 0 1.5715415939 -1.3224570057 0.8955276921 0 1.788369895 -0.6795133091 0.1792725321 0 -0.3965336829 1.3007726973 -1.9574882278 0 -0.7630961587 0.9897985458 -2.7899790723 0 1.8746150372 -2.1788316301 0.580815948 0 -1.0819494411 1.1180923155 -1.2720034157 0 -2.2016691051 0.7110069211 -0.0307251457 0 -1.8281993849 0.0831368187 0.6306256218 0 2.0189974878 0.4202329525 -1.122781383 0 1.160085094 0.756397401 -1.4734268469 0 2.5869430033 1.1887985118 -1.0201387873