Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF21 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:.4018,.5516,2.1488;1.1878,.4417,2.684;.1611,-.35,1.825;-.4442,-1.7387,.2016;-.7631,-1.513,-1.4224;-1.6935,-1.6262,-1.6215;-.2238,1.0068,-2.0692;.5012,1.0973,-2.6894;-.5468,-.5862,-1.6906;.0575,1.4997,-1.2594;-.204,-1.8507,1.1542;.4912,-2.5095,1.1638;.5777,2.2676,.1292;.5538,1.6339,.8872;-.0151,2.9789,.3764; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070859/Gau-87228.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070859/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF21/ #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/ CONF21 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 4 5 5 7 7 7 10 11 13 13 2 3 14 11 5 11 6 9 8 9 10 13 12 14 15 0.9573 0.9877 1.6691 1.6839 1.6703 0.9888 0.9582 0.9888 0.9583 1.6689 0.9889 1.6699 0.9578 0.9883 0.9584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 4 4 6 8 8 9 3 3 4 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 9 10 10 4 12 12 14 15 15 106.1692 114.9817 111.4898 111.8046 110.4095 105.4731 112.5418 105.5294 110.1856 109.6094 116.8525 105.3003 109.5989 111.2859 105.2517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 5 7 1 1 5 5 7 1 3 4 9 10 14 3 4 9 10 14 11 11 7 13 13 11 11 7 13 13 7 13 1 4 5 7 13 1 4 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.9231 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 178.0278 177.6752 177.9047 178.093 178.0832 182.6282 182.0406 178.1236 176.5797 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 14 14 2 2 3 3 4 4 6 6 6 6 9 9 8 8 9 9 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 13 4 12 4 12 10 15 10 15 8 10 8 10 3 12 3 12 14 15 14 15 -136.5932 -18.1049 -11.8328 106.6556 128.3951 -113.1149 6.8919 125.382 115.0594 -2.5299 -124.9975 117.4132 -108.3176 126.3157 9.0152 -116.3515 -122.4858 121.4092 -1.6361 -117.7411 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 260 175 207.2638869232 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= 6.86D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 22 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00076 0.00309 0.00366 0.00534 0.01209 0.01299 0.01640 0.01885 0.01933 0.02197 0.02348 0.02579 0.02895 0.03061 0.03602 0.06089 0.06447 0.07685 0.07878 0.08461 0.08747 0.09185 0.10182 0.10629 0.11585 0.12481 0.15588 0.16148 0.48414 0.48617 0.48872 0.49768 0.50094 0.55870 0.55958 0.56010 0.56084 0.57264 -6.29781230e-07 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 1.81598 1.86218 3.25141 3.28408 3.25189 1.86459 1.81679 1.86443 1.81627 3.25023 1.86472 3.24772 1.81564 1.86408 1.81662 1.85718 2.08587 1.96964 2.06645 1.95231 1.84771 2.10903 1.85452 1.94925 1.96731 2.18171 1.85442 1.95598 2.07904 1.85135 3.02546 3.07656 3.06296 3.05983 3.07035 3.16594 3.16206 3.19009 3.12145 3.12687 -2.24484 0.03344 0.06097 2.33925 1.97711 -2.02958 -0.21672 2.05977 1.94120 -0.25172 -2.09740 1.99286 -2.01772 1.83125 0.12832 -2.30590 -2.02063 2.10136 0.29109 -1.87011 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00003 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00008 -0.00006 -0.00002 -0.00003 0.00001 -0.00005 -0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00009 0.00000 -0.00002 -0.00000 -0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00004 0.00035 0.00037 0.00020 0.00022 -0.00043 -0.00044 -0.00028 -0.00029 -0.00020 -0.00015 -0.00023 -0.00018 0.00000 -0.00001 -0.00003 -0.00004 0.00031 0.00033 0.00025 0.00027 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00003 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00008 -0.00006 -0.00002 -0.00003 0.00001 -0.00005 -0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00009 0.00000 -0.00002 -0.00000 -0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00004 0.00035 0.00037 0.00020 0.00022 -0.00043 -0.00044 -0.00028 -0.00029 -0.00020 -0.00015 -0.00023 -0.00018 0.00000 -0.00001 -0.00003 -0.00004 0.00031 0.00033 0.00025 0.00027 1.81598 1.86219 3.25140 3.28404 3.25192 1.86459 1.81679 1.86443 1.81627 3.25024 1.86472 3.24772 1.81564 1.86408 1.81662 1.85718 2.08579 1.96958 2.06643 1.95228 1.84773 2.10898 1.85452 1.94926 1.96729 2.18173 1.85442 1.95596 2.07904 1.85136 3.02555 3.07656 3.06294 3.05983 3.07032 3.16593 3.16205 3.19008 3.12147 3.12691 -2.24448 0.03381 0.06117 2.33947 1.97668 -2.03002 -0.21701 2.05948 1.94100 -0.25187 -2.09763 1.99268 -2.01772 1.83123 0.12830 -2.30594 -2.02032 2.10168 0.29134 -1.86984 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000010 0.000584 0.000172 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.221598e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 4 4 5 5 7 7 7 10 11 13 13 2 3 14 11 5 11 6 9 8 9 10 13 12 14 15 0.961 0.9854 1.7206 1.7379 1.7208 0.9867 0.9614 0.9866 0.9611 1.7199 0.9868 1.7186 0.9608 0.9864 0.9613 -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 4 4 6 8 8 9 3 3 4 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 9 10 10 4 12 12 14 15 15 106.4087 119.5116 112.8521 118.399 111.859 105.8661 120.8387 106.2562 111.6837 112.7188 125.0028 106.2504 112.0694 119.1204 106.0746 -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 5 7 1 1 5 5 7 3 4 9 10 14 3 4 9 10 11 11 7 13 13 11 11 7 13 7 13 1 4 5 7 13 1 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.3461 -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 = 0.0 176.2737 175.4944 175.3154 175.918 181.3948 181.1725 182.7789 178.8458 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 14 14 2 2 3 3 4 4 6 6 6 6 9 9 8 8 9 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 4 12 4 12 10 15 10 15 8 10 8 10 3 12 3 12 14 15 14 -128.6197 1.9159 3.4934 134.0291 113.2801 -116.2866 -12.4174 118.0159 111.2223 -14.4228 -120.1722 114.1827 -115.6068 104.9226 7.3523 -132.1184 -115.7738 120.3989 16.6781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0099290291 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:.4018,.5516,2.1488;1.1878,.4417,2.684;.1611,-.35,1.825;-.4442,-1.7387,.2016;-.7631,-1.513,-1.4224;-1.6935,-1.6262,-1.6215;-.2238,1.0068,-2.0692;.5012,1.0973,-2.6894;-.5468,-.5862,-1.6907;.0575,1.4997,-1.2594;-.204,-1.8507,1.1542;.4912,-2.5095,1.1638;.5777,2.2676,.1292;.5538,1.6339,.8872;-.0151,2.9789,.3764; 0.000000 0.957269 0.000000 0.987735 1.555183 0.000000 3.122994 3.685126 2.220519 0.000000 4.286328 4.948634 3.571042 1.670280 0.000000 4.832008 5.578125 4.116674 2.212888 0.958178 0.000000 4.288368 4.990524 4.141779 3.569781 2.656834 3.048544 0.000000 4.869842 5.456624 4.752913 4.158687 3.165024 3.657148 0.958298 0.000000 4.115290 4.816954 3.594018 2.217986 0.988801 1.549634 1.668935 2.220341 0.000000 3.554314 4.236478 3.598046 3.588030 3.126728 3.601225 0.988882 1.550372 2.214091 0.000000 2.669676 3.087419 1.683863 0.988804 2.658067 3.158079 4.307691 4.894995 3.132036 4.137525 0.000000 3.216979 3.392045 2.282523 1.547592 3.042144 3.648407 4.829977 5.277945 3.595105 4.704736 0.957842 0.000000 2.655967 3.198953 3.146595 4.135254 4.300920 4.835843 2.658012 3.052832 3.566572 1.669872 4.315295 4.888663 0.000000 1.669085 2.247614 2.229206 3.583411 4.119628 4.687493 3.120670 3.617036 3.575694 2.207360 3.575984 4.153139 0.988324 0.000000 3.034281 3.634528 3.634707 4.740345 4.896130 5.293010 3.148603 3.633996 4.155137 2.206587 4.895455 5.567728 0.958420 1.547161 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:-.2102,2.2371,-.1336;-.3689,2.9075,.531;-.9822,1.6222,-.094;-1.8396,-.425,-.0274;-1.147,-1.9448,-.0512;-1.3281,-2.4056,-.8716;1.4967,-1.6937,.0269;1.8929,-2.0497,.8236;-.162,-1.8757,.0007;1.7348,-.7339,.0189;-2.2187,.4862,.0327;-2.7318,.4937,.8415;2.0767,.9001,.0589;1.2343,1.4159,.0244;2.5704,1.1714,-.7165; 2.1442536 2.1291382 1.0837612 -19.12583 -19.12478 -19.12460 -19.12412 -19.12370 -1.03197 -1.02121 -1.02062 -1.00273 -1.00170 -0.54663 -0.54105 -0.53933 -0.53862 -0.53653 -0.43786 -0.43516 -0.39311 -0.38962 -0.36295 -0.32855 -0.32393 -0.32343 -0.32254 -0.31699 0.00332 0.03540 0.03856 0.06674 0.06900 0.11065 0.12081 0.12940 0.13103 0.14479 0.15181 0.16523 0.17198 0.18215 0.19838 0.20366 0.21534 0.22827 0.23491 0.24332 0.25011 0.27440 0.28464 0.30022 0.30300 0.30756 0.32429 0.34367 0.36553 0.38336 0.47357 0.48581 0.48824 0.51292 0.51959 0.57552 0.58089 0.58127 0.63498 0.64025 0.87704 0.92949 0.93751 0.95659 0.95828 0.97870 1.02372 1.02818 1.02902 1.03272 1.08456 1.08850 1.09580 1.09918 1.11270 1.20848 1.24208 1.26359 1.27783 1.28957 1.30452 1.30846 1.32631 1.37202 1.37576 1.38939 1.39450 1.41020 1.43488 1.45928 1.56636 1.59076 1.60630 1.62297 1.62787 1.68921 1.76298 1.76893 1.78274 1.81285 2.01401 2.02207 2.02497 2.02985 2.03891 2.28296 2.31719 2.31903 2.33963 2.34393 2.51550 2.52652 2.54721 2.56812 2.59180 2.68848 2.69390 2.72364 2.75697 2.76393 3.09436 3.10400 3.11400 3.11501 3.12873 3.13458 3.14684 3.17734 3.19158 3.20655 3.29906 3.30842 3.31498 3.32436 3.33748 3.62782 3.66620 3.71088 3.73193 3.76578 3.88754 3.89813 3.90396 3.91790 3.92408 4.95565 4.97565 4.98028 4.98885 5.00079 5.35850 5.36354 5.40584 5.40959 5.43337 5.66611 5.67545 5.67644 5.68092 5.68592 49.86212 49.86360 49.91824 49.91977 49.93552 1-A. 0.0695 0.2753 1.1210 1.1564 -31.7611 -30.2317 -30.9178 -0.3006 -3.5297 3.5328 -0.7909 0.7385 0.0524 -0.3006 -3.5297 3.5328 2.8816 8.9776 0.9393 -0.3704 0.5403 4.4442 -1.0443 -3.4830 7.7164 -21.0239 -527.7869 -497.0160 -37.3523 3.0918 -51.3425 -7.6289 44.5234 -3.1686 3.3515 -176.5617 -82.2173 -86.7062 -10.8437 16.8400 0.1853 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:.6124,.5502,2.1613;1.4534,.435,2.6118;.3242,-.3479,1.8759;-.4684,-1.7645,.2378;-.8114,-1.5236,-1.4312;-1.7185,-1.63,-1.7316;-.0786,.9825,-2.1336;.6619,1.1579,-2.7208;-.5284,-.63,-1.7392;.0755,1.5263,-1.3247;-.2386,-1.844,1.1941;.1966,-2.6945,1.2962;.3593,2.3495,.157;.4742,1.7249,.9118;-.2719,3.0114,.4528; 0.000000 0.960973 0.000000 0.985425 1.558699 0.000000 3.197775 3.763872 2.306127 0.000000 4.385670 5.031041 3.688985 1.720828 0.000000 5.033972 5.761066 4.339345 2.336507 0.961406 0.000000 4.371609 5.016579 4.243597 3.649869 2.703892 3.110652 0.000000 4.920004 5.439258 4.848727 4.309358 3.320211 3.796951 0.961130 0.000000 4.231793 4.898232 3.724896 2.280113 0.986615 1.554462 1.719947 2.361529 0.000000 3.659747 4.311175 3.717284 3.683271 3.178005 3.653213 0.986768 1.558354 2.277300 0.000000 2.718859 3.172826 1.737858 0.986699 2.706071 3.285593 4.369049 5.014800 3.187727 4.219270 0.000000 3.383660 3.619898 2.420507 1.557974 3.134600 3.737386 5.035816 5.585029 3.741763 4.969776 0.960797 0.000000 2.705339 3.299776 3.198655 4.197162 4.346666 4.870323 2.703166 3.129326 3.641522 1.718617 4.361034 5.173531 0.000000 1.720571 2.347932 2.290923 3.676776 4.206589 4.801130 3.182989 3.681345 3.684915 2.280488 3.650383 4.444741 0.986427 0.000000 3.123831 3.778321 3.696583 4.784709 4.940272 5.329749 3.292899 3.791955 4.257951 2.342174 4.911762 5.786809 0.961315 1.556372 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-2.0009,1.1484,.0504;-2.577,1.3832,.7828;-1.9623,.1639,.0312;-.7341,-1.7852,-.0725;.9605,-2.0829,-.1024;1.3374,-2.5026,-.881;2.277,.2599,.197;2.7813,.4707,.9876;1.4812,-1.2565,.0371;1.6564,1.014,.056;-1.692,-1.5515,-.0364;-2.1048,-2.1977,.5425;.4673,2.2353,-.1632;-.4489,1.8805,-.0757;.475,2.7561,-.9711; 2.0607349 2.0495446 1.0484799 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= 9.25D-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 2.73352151e-02 1.08319871e-01 4.41053051e-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 -0.001705754 0.002256065 -0.001114171 0.003008290 -0.000502523 0.003197646 -0.000262100 -0.001672115 0.000582588 0.000151706 -0.000833464 -0.001473022 0.001450186 -0.001208579 0.001602232 -0.003622673 -0.001096213 -0.001903487 -0.001704051 -0.001615412 -0.000004558 0.002306408 0.001181653 -0.003035080 -0.000494325 0.001147732 -0.001129894 0.001074149 0.001362093 0.000418364 -0.001518574 0.001653434 0.001664992 0.002176332 -0.003484840 0.000400427 0.000789344 -0.000704110 -0.002129865 -0.000147412 -0.000045221 0.001676501 -0.001501526 0.003561499 0.001247325 0.003622673 0.001739986 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.366833220932 -382.366844886128 -0.000011665196 -382.366844971634 -0.000000085506 -382.366844998663 -0.000000027029 -382.366845007799 -0.000000009135 -382.366845007874 -0.000000000076 -382.366845007913 -0.000000000039 -382.366845008 7 3.811493980129e+02 -1.312557776634e+03 3.451662269629e+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) PT4248S Fri Apr 21 23:19:14 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 -0.705554 0.263895 0.444920 0.433257 -0.701731 0.264712 -0.698272 0.264284 0.435973 0.432219 -0.698444 0.261875 -0.691886 0.432056 0.262695 0.00000 -19.12470 -19.12351 -19.12318 -19.12296 -19.12235 -1.02559 -1.01660 -1.01576 -1.00090 -0.99993 -0.54496 -0.54001 -0.53799 -0.53406 -0.53258 -0.43303 -0.43026 -0.38865 -0.38666 -0.35893 -0.32624 -0.32192 -0.32099 -0.32028 -0.31507 0.00582 0.03653 0.03850 0.06574 0.06740 0.11456 0.12283 0.12710 0.12925 0.14407 0.14973 0.16063 0.17322 0.18690 0.20377 0.20608 0.21218 0.22811 0.23621 0.24384 0.24958 0.27624 0.28240 0.29038 0.29515 0.29887 0.30883 0.33115 0.35022 0.37115 0.48662 0.48957 0.49528 0.50910 0.51174 0.56586 0.59188 0.59508 0.62647 0.63245 0.89022 0.93782 0.94677 0.95728 0.97109 0.98641 1.02611 1.02941 1.03260 1.03755 1.07326 1.07704 1.07760 1.08349 1.11748 1.23719 1.25993 1.26913 1.28852 1.29404 1.29727 1.30132 1.32615 1.35634 1.35993 1.36705 1.39351 1.41470 1.42554 1.45410 1.54168 1.58427 1.59865 1.61272 1.61928 1.70233 1.74868 1.76233 1.77772 1.80670 2.01746 2.02398 2.02702 2.02770 2.03303 2.30721 2.30913 2.31537 2.31648 2.32639 2.46107 2.48946 2.49249 2.50105 2.50760 2.67786 2.68342 2.69994 2.73354 2.73805 3.10284 3.10887 3.11253 3.11675 3.12225 3.13700 3.14029 3.17794 3.18482 3.20347 3.29685 3.30666 3.31242 3.31419 3.32150 3.65176 3.68834 3.70626 3.72542 3.74764 3.88271 3.88865 3.89489 3.90740 3.91139 4.95036 4.97095 4.97512 4.97753 4.98754 5.37703 5.38175 5.38807 5.39333 5.40506 5.65043 5.65636 5.65982 5.67042 5.67573 49.85585 49.85919 49.90845 49.91067 49.92344 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 -0.700858 0.267267 0.436215 0.430706 -0.693989 0.266148 -0.701606 0.269059 0.428910 0.431740 -0.704618 0.270382 -0.699955 0.432310 0.268289 -0.00000 -8.27119958e-02 -4.69481474e-02 3.70365469e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2102 -0.1193 0.9414 0.9719 -29.5736 -29.6077 -30.1128 0.7035 -4.7499 -0.3207 0.1911 0.1570 -0.3481 0.7035 -4.7499 -0.3207 -5.6070 -5.0650 0.2820 -5.0587 -1.7724 25.9519 4.2949 2.8058 -13.9798 5.7456 -527.5017 -530.2746 -39.7209 4.1586 -8.8802 11.2074 -18.8552 -2.8120 -0.3404 -162.6367 -83.2365 -81.4229 15.3334 -41.8237 -2.3197 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.366845 6.625E-9 1.517E-5 0.5465972,0.9541224,-1.5007196,-1.2657602,2.955493,-0.8854002 C01 [X(H10O5)] 0.351871 -0.1492251 -0.0116037 -0.000002780 -0.000010177 0.000015731 0.000001931 0.000003485 -0.000013932 -0.000002761 0.000000087 -0.000017253 0.000019033 0.000009543 0.000031275 -0.000027927 0.000016581 -0.000016852 0.000008556 -0.000000395 -0.000000346 -0.000021847 0.000031735 0.000035390 0.000008461 -0.000036883 0.000005699 0.000018156 -0.000024113 -0.000011244 0.000002065 0.000010024 -0.000024331 -0.000002523 -0.000013014 -0.000002653 -0.000001512 0.000008928 -0.000003043 0.000002161 0.000010771 0.000008289 0.000002330 0.000006216 -0.000004364 -0.000003341 -0.000012788 -0.000002366 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:.6124,.5502,2.1613;1.4534,.435,2.6118;.3242,-.3479,1.8759;-.4684,-1.7645,.2378;-.8114,-1.5236,-1.4312;-1.7185,-1.63,-1.7316;-.0786,.9825,-2.1336;.6619,1.1579,-2.7208;-.5284,-.63,-1.7392;.0755,1.5263,-1.3247;-.2386,-1.844,1.1941;.1966,-2.6945,1.2962;.3593,2.3495,.157;.4742,1.7249,.9118;-.2719,3.0114,.4528; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF21 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:.6124,.5502,2.1613;1.4534,.435,2.6118;.3242,-.3479,1.8759;-.4684,-1.7645,.2378;-.8114,-1.5236,-1.4312;-1.7185,-1.63,-1.7316;-.0786,.9825,-2.1336;.6619,1.1579,-2.7208;-.5284,-.63,-1.7392;.0755,1.5263,-1.3247;-.2386,-1.844,1.1941;.1966,-2.6945,1.2962;.3593,2.3495,.157;.4742,1.7249,.9118;-.2719,3.0114,.4528; Optimization 5H2O-solo/ CONF21 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/CONF21/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 4 5 5 7 7 7 10 11 13 13 2 3 14 11 5 11 6 9 8 9 10 13 12 14 15 0.961 0.9854 1.7206 1.7379 1.7208 0.9867 0.9614 0.9866 0.9611 1.7199 0.9868 1.7186 0.9608 0.9864 0.9613 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 4 4 6 8 8 9 3 3 4 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 9 10 10 4 12 12 14 15 15 106.4087 119.5116 112.8521 118.399 111.859 105.8661 120.8387 106.2562 111.6837 112.7188 125.0028 106.2504 112.0694 119.1204 106.0746 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 5 7 1 1 5 5 7 1 3 4 9 10 14 3 4 9 10 14 11 11 7 13 13 11 11 7 13 13 7 13 1 4 5 7 13 1 4 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.3461 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 176.2737 175.4944 175.3154 175.918 181.3948 181.1725 182.7789 178.8458 179.1563 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 14 14 2 2 3 3 4 4 6 6 6 6 9 9 8 8 9 9 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 13 4 12 4 12 10 15 10 15 8 10 8 10 3 12 3 12 14 15 14 15 -128.6197 1.9159 3.4934 134.0291 113.2801 -116.2866 -12.4174 118.0159 111.2223 -14.4228 -120.1722 114.1827 -115.6068 104.9226 7.3523 -132.1184 -115.7738 120.3989 16.6781 -107.1492 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 0.00119 0.00165 0.00258 0.00319 0.00415 0.00776 0.00837 0.01025 0.01210 0.01465 0.01584 0.01677 0.01765 0.02020 0.02107 0.02206 0.02359 0.02373 0.02389 0.02532 0.02649 0.02704 0.06913 0.07189 0.07225 0.07354 0.07871 0.43975 0.44118 0.45148 0.45824 0.46159 0.54208 0.54243 0.54307 0.54343 0.54419 Angle between quadratic step and forces= 71.04 degrees. 1 2 3 0.00471180 0.00001442 0.00000000 0.00001188 0.00000149 0.00000149 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 1.81598 1.86218 3.25141 3.28408 3.25189 1.86459 1.81679 1.86443 1.81627 3.25023 1.86472 3.24772 1.81564 1.86408 1.81662 1.85718 2.08587 1.96964 2.06645 1.95231 1.84771 2.10903 1.85452 1.94925 1.96731 2.18171 1.85442 1.95598 2.07904 1.85135 3.02546 3.07656 3.06296 3.05983 3.07035 3.16594 3.16206 3.19009 3.12145 3.12687 -2.24484 0.03344 0.06097 2.33925 1.97711 -2.02958 -0.21672 2.05977 1.94120 -0.25172 -2.09740 1.99286 -2.01772 1.83125 0.12832 -2.30590 -2.02063 2.10136 0.29109 -1.87011 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00011 -0.00032 0.00075 -0.00011 -0.00003 0.00000 0.00002 -0.00008 -0.00003 0.00017 -0.00002 0.00001 -0.00002 -0.00015 -0.00216 0.00006 0.00125 -0.00077 0.00012 -0.00363 -0.00004 0.00095 -0.00036 0.00040 0.00007 -0.00107 0.00033 0.00011 0.00068 -0.00030 0.00027 -0.00108 -0.00019 0.00015 0.00029 -0.00042 -0.00022 0.00143 0.00810 0.00840 0.00504 0.00535 -0.00980 -0.00972 -0.00717 -0.00709 -0.00687 -0.00433 -0.00550 -0.00296 -0.00120 -0.00142 -0.00075 -0.00097 0.01071 0.01160 0.00624 0.00712 0.00001 0.00001 0.00011 -0.00032 0.00075 -0.00010 -0.00003 0.00000 0.00002 -0.00008 -0.00003 0.00017 -0.00002 0.00001 -0.00002 -0.00015 -0.00216 0.00005 0.00125 -0.00077 0.00012 -0.00363 -0.00004 0.00095 -0.00037 0.00040 0.00007 -0.00108 0.00033 0.00011 0.00068 -0.00030 0.00026 -0.00108 -0.00020 0.00015 0.00030 -0.00042 -0.00022 0.00143 0.00810 0.00840 0.00504 0.00535 -0.00980 -0.00972 -0.00716 -0.00709 -0.00687 -0.00433 -0.00550 -0.00296 -0.00120 -0.00142 -0.00075 -0.00097 0.01071 0.01160 0.00624 0.00712 1.81598 1.86219 3.25152 3.28375 3.25265 1.86449 1.81677 1.86444 1.81629 3.25015 1.86469 3.24788 1.81562 1.86408 1.81661 1.85703 2.08371 1.96969 2.06770 1.95154 1.84783 2.10541 1.85448 1.95019 1.96695 2.18211 1.85449 1.95490 2.07937 1.85146 3.02614 3.07625 3.06322 3.05875 3.07015 3.16609 3.16235 3.18967 3.12123 3.12830 -2.23674 0.04184 0.06601 2.34459 1.96731 -2.03931 -0.22389 2.05268 1.93432 -0.25606 -2.10290 1.98990 -2.01892 1.82983 0.12757 -2.30687 -2.00992 2.11296 0.29732 -1.86298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000010 0.015770 0.004713 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.849580e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.8848000090 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) -0.0094933591 0.000000 0.960973 0.000000 0.985425 1.558699 0.000000 3.197775 3.763872 2.306127 0.000000 4.385670 5.031041 3.688985 1.720828 0.000000 5.033972 5.761066 4.339345 2.336507 0.961406 0.000000 4.371609 5.016579 4.243597 3.649869 2.703892 3.110652 0.000000 4.920004 5.439258 4.848727 4.309358 3.320211 3.796951 0.961130 0.000000 4.231793 4.898232 3.724896 2.280113 0.986615 1.554462 1.719947 2.361529 0.000000 3.659747 4.311175 3.717284 3.683271 3.178005 3.653213 0.986768 1.558354 2.277300 0.000000 2.718859 3.172826 1.737858 0.986699 2.706071 3.285593 4.369049 5.014800 3.187727 4.219270 0.000000 3.383660 3.619898 2.420507 1.557974 3.134600 3.737386 5.035816 5.585029 3.741763 4.969776 0.960797 0.000000 2.705339 3.299776 3.198655 4.197162 4.346666 4.870323 2.703166 3.129326 3.641522 1.718617 4.361034 5.173531 0.000000 1.720571 2.347932 2.290923 3.676776 4.206589 4.801130 3.182989 3.681345 3.684915 2.280488 3.650383 4.444741 0.986427 0.000000 3.123831 3.778321 3.696583 4.784709 4.940272 5.329749 3.292899 3.791955 4.257951 2.342174 4.911762 5.786809 0.961315 1.556372 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-2.0009,1.1484,.0504;-2.577,1.3832,.7828;-1.9623,.1639,.0312;-.7341,-1.7852,-.0725;.9605,-2.0829,-.1024;1.3374,-2.5026,-.881;2.277,.2599,.197;2.7813,.4707,.9876;1.4812,-1.2565,.0371;1.6564,1.014,.056;-1.692,-1.5515,-.0364;-2.1048,-2.1977,.5425;.4673,2.2353,-.1632;-.4489,1.8805,-.0757;.475,2.7561,-.9711; 2.0607349 2.0495446 1.0484799 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= 9.25D-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 -382.366845007913 -382.366845008 1 3.811494027915e+02 -1.312557786263e+03 3.451662318142e+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 1.10D+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 1.72D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 8.23D-03 1.32D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 2.18D-05 8.11D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.65D-08 1.69D-05. 23 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 1.59D-11 6.61D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 1.14D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 251 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. 47.137 0.060 46.838 -0.639 0.063 37.281 51.490 0.178 51.290 -1.299 -0.099 46.787 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1620.100S Fri Apr 21 23:26:22 2023 -19.12470 -19.12351 -19.12318 -19.12296 -19.12235 -1.02559 -1.01660 -1.01576 -1.00090 -0.99993 -0.54496 -0.54001 -0.53799 -0.53406 -0.53258 -0.43303 -0.43026 -0.38865 -0.38666 -0.35893 -0.32624 -0.32192 -0.32099 -0.32028 -0.31507 0.00582 0.03653 0.03850 0.06574 0.06740 0.11456 0.12283 0.12710 0.12925 0.14407 0.14973 0.16063 0.17322 0.18690 0.20377 0.20608 0.21218 0.22811 0.23621 0.24384 0.24958 0.27624 0.28240 0.29038 0.29515 0.29887 0.30883 0.33115 0.35022 0.37115 0.48662 0.48957 0.49528 0.50910 0.51174 0.56586 0.59188 0.59508 0.62647 0.63245 0.89022 0.93782 0.94677 0.95728 0.97109 0.98641 1.02611 1.02941 1.03260 1.03755 1.07326 1.07704 1.07760 1.08349 1.11748 1.23719 1.25993 1.26913 1.28852 1.29404 1.29727 1.30132 1.32615 1.35634 1.35993 1.36705 1.39351 1.41470 1.42554 1.45410 1.54168 1.58427 1.59865 1.61272 1.61928 1.70233 1.74868 1.76233 1.77772 1.80670 2.01746 2.02398 2.02702 2.02770 2.03303 2.30721 2.30913 2.31537 2.31648 2.32639 2.46107 2.48946 2.49249 2.50105 2.50760 2.67786 2.68342 2.69994 2.73354 2.73805 3.10284 3.10887 3.11253 3.11675 3.12225 3.13700 3.14029 3.17794 3.18482 3.20347 3.29685 3.30666 3.31242 3.31419 3.32150 3.65176 3.68834 3.70626 3.72542 3.74764 3.88271 3.88865 3.89489 3.90740 3.91139 4.95036 4.97095 4.97512 4.97753 4.98754 5.37703 5.38175 5.38807 5.39333 5.40506 5.65043 5.65636 5.65982 5.67042 5.67573 49.85585 49.85919 49.90845 49.91067 49.92344 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 -0.700858 0.267267 0.436215 0.430706 -0.693989 0.266148 -0.701605 0.269059 0.428910 0.431740 -0.704618 0.270382 -0.699956 0.432310 0.268289 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O 0.002625 0.001069 -0.000806 -0.003530 0.000643 -0.00000 -8.27118938e-02 -4.69483686e-02 3.70365492e-01 4.71365701e+01 5.96758401e-02 4.68377419e+01 -6.39214072e-01 6.33124301e-02 3.72811954e+01 -3.0085 -1.6693 -0.0007 -0.0006 0.0005 1.4753 25.9087 46.9431 70.9346 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 25.8997 46.9414 70.9344 75.3608 184.2053 188.3909 202.5269 234.7393 246.3537 249.6518 275.0724 308.9555 313.3200 315.1886 429.5990 446.2351 472.8685 487.1085 558.1860 746.5139 835.6848 895.1177 919.5816 1026.6779 1641.2866 1651.8377 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0.147523e+01 0.168858 0.388811 9 0.143798e+01 0.157752 0.363238 10 0.142810e+01 0.154759 0.356346 11 0.136085e+01 0.133809 0.308106 12 0.129060e+01 0.110791 0.255105 13 0.128283e+01 0.108169 0.249067 14 0.127958e+01 0.107067 0.246532 15 0.114390e+01 0.058386 0.134439 16 0.113134e+01 0.053592 0.123400 17 0.111370e+01 0.046767 0.107684 18 0.110535e+01 0.043500 0.100162 19 0.107254e+01 0.030414 0.070031 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.412428e+06 5.615348 12.929817 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2102 -0.1193 0.9414 0.9719 -29.5736 -29.6077 -30.1128 0.7035 -4.7499 -0.3207 0.1911 0.1570 -0.3481 0.7035 -4.7499 -0.3207 -5.6071 -5.0650 0.2820 -5.0587 -1.7724 25.9519 4.2949 2.8058 -13.9798 5.7456 -527.5017 -530.2746 -39.7209 4.1586 -8.8802 11.2075 -18.8552 -2.8120 -0.3404 -162.6367 -83.2365 -81.4229 15.3334 -41.8237 -2.3197 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.366845 2.268E-9 1.517E-5 0.1237883 0.136325 -382.23052 -382.2295758 -382.2815066 0.5465986,0.9541221,-1.5007207,-1.2657614,2.9554937,-0.8853995 C01 [X(H10O5)] 0.351871 -0.1492253 -0.0116039 -0.5214046 -0.1357002 0.0070101 -0.1563094 -0.9154858 -0.0226572 -0.01752 0.0194963 -0.8372569 0.224362 0.0302279 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-0.5572613 -0.0752758 -0.1572234 -0.0469457 -0.8506692 0.0600522 -0.1598644 0.097852 -0.8971101 0.2913788 -0.0534873 0.12236 -0.0537244 0.6276405 -0.3568386 0.1041673 -0.3488314 0.5869897 0.2673258 0.0675094 0.0390202 0.0427137 0.3051534 -0.0080161 0.0585027 -0.0544295 0.2287494 38.3566569|1.819522|46.5026652|2.4978556|-0.6757478|46.3961854 -0.000002798 -0.000010174 0.000015717 0.000001948 0.000003482 -0.000013921 -0.000002761 0.000000084 -0.000017259 0.000019024 0.000009559 0.000031222 -0.000027907 0.000016586 -0.000016842 0.000008540 -0.000000396 -0.000000348 -0.000021842 0.000031747 0.000035424 0.000008464 -0.000036877 0.000005699 0.000018155 -0.000024118 -0.000011240 0.000002057 0.000010005 -0.000024365 -0.000002549 -0.000012976 -0.000002619 -0.000001482 0.000008884 -0.000003034 0.000002185 0.000010756 0.000008282 0.000002331 0.000006204 -0.000004360 -0.000003365 -0.000012765 -0.000002355 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:.6124,.5502,2.1613;1.4534,.435,2.6118;.3242,-.3479,1.8759;-.4684,-1.7645,.2378;-.8114,-1.5236,-1.4312;-1.7185,-1.63,-1.7316;-.0786,.9825,-2.1336;.6619,1.1579,-2.7208;-.5284,-.63,-1.7392;.0755,1.5263,-1.3247;-.2386,-1.844,1.1941;.1966,-2.6945,1.2962;.3593,2.3495,.157;.4742,1.7249,.9118;-.2719,3.0114,.4528; 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:.6124,.5502,2.1613;1.4534,.435,2.6118;.3242,-.3479,1.8759;-.4684,-1.7645,.2378;-.8114,-1.5236,-1.4312;-1.7185,-1.63,-1.7316;-.0786,.9825,-2.1336;.6619,1.1579,-2.7208;-.5284,-.63,-1.7392;.0755,1.5263,-1.3247;-.2386,-1.844,1.1941;.1966,-2.6945,1.2962;.3593,2.3495,.157;.4742,1.7249,.9118;-.2719,3.0114,.4528; 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/ CONF21 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 25 203.8848000090 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) -0.0094933591 0.000000 0.960973 0.000000 0.985425 1.558699 0.000000 3.197775 3.763872 2.306127 0.000000 4.385670 5.031041 3.688985 1.720828 0.000000 5.033972 5.761066 4.339345 2.336507 0.961406 0.000000 4.371609 5.016579 4.243597 3.649869 2.703892 3.110652 0.000000 4.920004 5.439258 4.848727 4.309358 3.320211 3.796951 0.961130 0.000000 4.231793 4.898232 3.724896 2.280113 0.986615 1.554462 1.719947 2.361529 0.000000 3.659747 4.311175 3.717284 3.683271 3.178005 3.653213 0.986768 1.558354 2.277300 0.000000 2.718859 3.172826 1.737858 0.986699 2.706071 3.285593 4.369049 5.014800 3.187727 4.219270 0.000000 3.383660 3.619898 2.420507 1.557974 3.134600 3.737386 5.035816 5.585029 3.741763 4.969776 0.960797 0.000000 2.705339 3.299776 3.198655 4.197162 4.346666 4.870323 2.703166 3.129326 3.641522 1.718617 4.361034 5.173531 0.000000 1.720571 2.347932 2.290923 3.676776 4.206589 4.801130 3.182989 3.681345 3.684915 2.280488 3.650383 4.444741 0.986427 0.000000 3.123831 3.778321 3.696583 4.784709 4.940272 5.329749 3.292899 3.791955 4.257951 2.342174 4.911762 5.786809 0.961315 1.556372 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-2.0009,1.1484,.0504;-2.577,1.3832,.7828;-1.9623,.1639,.0312;-.7341,-1.7852,-.0725;.9605,-2.0829,-.1024;1.3374,-2.5026,-.881;2.277,.2599,.197;2.7813,.4707,.9876;1.4812,-1.2565,.0371;1.6564,1.014,.056;-1.692,-1.5515,-.0364;-2.1048,-2.1977,.5425;.4673,2.2353,-.1632;-.4489,1.8805,-.0757;.475,2.7561,-.9711; 2.0607349 2.0495446 1.0484799 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= 9.25D-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 -382.366845007912 -382.366845008 1 3.811493957070e+02 -1.312557783755e+03 3.451662363901e+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. PT34.400S Fri Apr 21 23:26:32 2023 -19.12470 -19.12351 -19.12318 -19.12296 -19.12235 -1.02559 -1.01660 -1.01576 -1.00090 -0.99993 -0.54496 -0.54001 -0.53799 -0.53406 -0.53258 -0.43303 -0.43026 -0.38865 -0.38666 -0.35893 -0.32624 -0.32192 -0.32099 -0.32028 -0.31507 0.00582 0.03653 0.03850 0.06574 0.06740 0.11456 0.12283 0.12710 0.12925 0.14407 0.14973 0.16063 0.17322 0.18690 0.20377 0.20608 0.21218 0.22811 0.23621 0.24384 0.24958 0.27624 0.28240 0.29038 0.29515 0.29887 0.30883 0.33115 0.35022 0.37115 0.48662 0.48957 0.49528 0.50910 0.51174 0.56586 0.59188 0.59508 0.62647 0.63245 0.89022 0.93782 0.94677 0.95728 0.97109 0.98641 1.02611 1.02941 1.03260 1.03755 1.07326 1.07704 1.07760 1.08349 1.11748 1.23719 1.25993 1.26913 1.28852 1.29404 1.29727 1.30132 1.32615 1.35634 1.35993 1.36705 1.39351 1.41470 1.42554 1.45410 1.54168 1.58427 1.59865 1.61272 1.61928 1.70233 1.74868 1.76233 1.77772 1.80670 2.01746 2.02398 2.02702 2.02770 2.03303 2.30721 2.30913 2.31537 2.31648 2.32639 2.46107 2.48946 2.49249 2.50105 2.50760 2.67786 2.68342 2.69994 2.73354 2.73805 3.10284 3.10887 3.11253 3.11675 3.12225 3.13700 3.14029 3.17794 3.18482 3.20347 3.29685 3.30666 3.31242 3.31419 3.32150 3.65176 3.68834 3.70626 3.72542 3.74764 3.88271 3.88865 3.89489 3.90740 3.91139 4.95036 4.97095 4.97512 4.97753 4.98754 5.37703 5.38175 5.38807 5.39333 5.40506 5.65043 5.65636 5.65982 5.67042 5.67573 49.85585 49.85919 49.90845 49.91067 49.92344 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 -0.700858 0.267267 0.436215 0.430706 -0.693989 0.266147 -0.701606 0.269059 0.428910 0.431740 -0.704617 0.270382 -0.699955 0.432309 0.268289 -0.00000 -0.2102 -0.1193 0.9414 0.9719 -29.5736 -29.6077 -30.1128 0.7035 -4.7499 -0.3207 0.1911 0.1570 -0.3481 0.7035 -4.7499 -0.3207 -5.6070 -5.0650 0.2820 -5.0587 -1.7724 25.9519 4.2949 2.8058 -13.9798 5.7456 -527.5017 -530.2747 -39.7209 4.1586 -8.8802 11.2074 -18.8552 -2.8120 -0.3404 -162.6368 -83.2365 -81.4229 15.3334 -41.8237 -2.3197 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.366845 RMSD=3.047e-09 Dipole=0.351871,-0.149225,-0.0116036 Quadrupole=0.5465987,0.9541215,-1.5007202,-1.2657599,2.9554918,-0.8854007 PG=C01 [X(H10O5)] 0 0.6123799428 0.5502014952 2.1613253446 0 1.4533524908 0.4349762331 2.6118335876 0 0.3241680668 -0.3478541141 1.8758565931 0 -0.4683704953 -1.7644692505 0.2377759426 0 -0.8114291832 -1.5235704905 -1.4312142607 0 -1.7184894108 -1.6299762221 -1.731583893 0 -0.0785903808 0.9825418005 -2.1336258929 0 0.6618854281 1.1578893602 -2.7207550052 0 -0.5283827944 -0.6300050748 -1.7391677029 0 0.0754679101 1.526313806 -1.3247442797 0 -0.2386484768 -1.8440286885 1.1940566832 0 0.1966485759 -2.6944548133 1.2961521797 0 0.3593469394 2.3494734305 0.1569664303 0 0.4742045347 1.7249307412 0.9118121682 0 -0.271920136 3.0113659562 0.4528161481 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:.6124,.5502,2.1613;1.4534,.435,2.6118;.3242,-.3479,1.8759;-.4684,-1.7645,.2378;-.8114,-1.5236,-1.4312;-1.7185,-1.63,-1.7316;-.0786,.9825,-2.1336;.6619,1.1579,-2.7208;-.5284,-.63,-1.7392;.0755,1.5263,-1.3247;-.2386,-1.844,1.1941;.1966,-2.6945,1.2962;.3593,2.3495,.157;.4742,1.7249,.9118;-.2719,3.0114,.4528; 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/ CONF21 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 25 203.8848000090 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) -0.0094933591 0.000000 0.960973 0.000000 0.985425 1.558699 0.000000 3.197775 3.763872 2.306127 0.000000 4.385670 5.031041 3.688985 1.720828 0.000000 5.033972 5.761066 4.339345 2.336507 0.961406 0.000000 4.371609 5.016579 4.243597 3.649869 2.703892 3.110652 0.000000 4.920004 5.439258 4.848727 4.309358 3.320211 3.796951 0.961130 0.000000 4.231793 4.898232 3.724896 2.280113 0.986615 1.554462 1.719947 2.361529 0.000000 3.659747 4.311175 3.717284 3.683271 3.178005 3.653213 0.986768 1.558354 2.277300 0.000000 2.718859 3.172826 1.737858 0.986699 2.706071 3.285593 4.369049 5.014800 3.187727 4.219270 0.000000 3.383660 3.619898 2.420507 1.557974 3.134600 3.737386 5.035816 5.585029 3.741763 4.969776 0.960797 0.000000 2.705339 3.299776 3.198655 4.197162 4.346666 4.870323 2.703166 3.129326 3.641522 1.718617 4.361034 5.173531 0.000000 1.720571 2.347932 2.290923 3.676776 4.206589 4.801130 3.182989 3.681345 3.684915 2.280488 3.650383 4.444741 0.986427 0.000000 3.123831 3.778321 3.696583 4.784709 4.940272 5.329749 3.292899 3.791955 4.257951 2.342174 4.911762 5.786809 0.961315 1.556372 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-2.0009,1.1484,.0504;-2.577,1.3832,.7828;-1.9623,.1639,.0312;-.7341,-1.7852,-.0725;.9605,-2.0829,-.1024;1.3374,-2.5026,-.881;2.277,.2599,.197;2.7813,.4707,.9876;1.4812,-1.2565,.0371;1.6564,1.014,.056;-1.692,-1.5515,-.0364;-2.1048,-2.1977,.5425;.4673,2.2353,-.1632;-.4489,1.8805,-.0757;.475,2.7561,-.9711; 2.0607349 2.0495446 1.0484799 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= 9.25D-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 -382.366845007912 -382.366845008 1 3.811493957070e+02 -1.312557783755e+03 3.451662363901e+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 7.7122 160.76 0.0283 0.000 25 26 0.66327 25 27 -0.19145 -382.083425199 2 Singlet-A 7.8955 157.03 0.0346 0.000 22 26 -0.10289 23 26 0.19017 23 28 0.10723 24 26 0.61520 24 27 0.11225 24 28 0.13158 3 Singlet-A 7.9092 156.76 0.0664 0.000 22 28 -0.11098 23 26 0.62763 23 27 0.12067 24 26 -0.19286 4 Singlet-A 7.9177 156.59 0.0441 0.000 22 26 0.64504 22 27 0.14205 23 28 -0.12378 5 Singlet-A 8.0131 154.73 0.1102 0.000 21 26 0.63077 21 27 -0.17029 25 28 0.17627 25 30 0.10768 6 Singlet-A 8.6417 143.47 0.0019 0.000 21 30 -0.13596 25 26 0.22756 25 27 0.61271 25 28 -0.13827 7 Singlet-A 8.6861 142.74 0.0040 0.000 20 26 0.25776 21 26 -0.19672 21 27 -0.17878 22 27 -0.10069 23 27 0.11588 23 28 0.11966 24 28 0.10444 25 27 0.10784 25 28 0.46914 25 30 0.17312 8 Singlet-A 8.7559 141.60 0.0046 0.000 22 26 -0.14208 22 27 0.28028 22 29 -0.14728 23 27 -0.21958 23 29 0.12075 24 26 -0.19711 24 27 0.44234 24 29 -0.12840 25 28 0.13911 9 Singlet-A 8.7643 141.47 0.0053 0.000 21 26 0.16615 22 26 0.10569 22 27 -0.14689 23 27 0.20528 23 28 0.26974 24 26 -0.13969 24 27 0.22118 24 28 0.33614 24 29 0.11384 24 30 -0.14791 25 28 -0.21964 25 30 -0.11411 10 Singlet-A 8.7942 140.98 0.0043 0.000 22 26 0.12722 22 28 0.35133 22 29 -0.16026 23 26 0.21388 23 27 -0.19615 23 28 0.35212 23 29 -0.18509 24 28 -0.22670 11 Singlet-A 8.9144 139.08 0.0047 0.000 20 26 0.28938 21 28 0.10236 22 27 0.21273 22 28 0.17145 23 27 0.41345 23 28 -0.17065 24 27 0.20743 24 28 -0.21238 25 28 -0.11598 12 Singlet-A 8.9328 138.80 0.0229 0.000 20 26 0.16937 21 27 -0.28034 22 27 0.38114 23 27 -0.10535 24 27 -0.28973 24 28 0.25281 25 28 -0.21309 13 Singlet-A 8.9539 138.47 0.0050 0.000 20 26 -0.13511 21 27 0.34847 22 27 0.33754 23 27 0.23683 23 28 0.26904 24 27 -0.20851 25 28 0.19733 14 Singlet-A 8.9745 138.15 0.0038 0.000 20 26 0.13593 21 27 0.29279 22 28 0.36133 23 27 -0.17355 23 28 -0.25395 24 28 0.34282 15 Singlet-A 9.0255 137.37 0.0128 0.000 20 26 0.39318 21 27 0.19654 21 28 0.30261 22 28 -0.33975 23 27 -0.18012 24 28 -0.10611 16 Singlet-A 9.0734 136.65 0.0080 0.000 20 26 -0.30065 21 27 -0.11418 21 28 0.56496 21 30 0.11166 25 27 0.12665 17 Singlet-A 9.4624 131.03 0.0153 0.000 20 27 -0.12693 21 27 0.24691 24 29 -0.12812 25 28 -0.15664 25 29 0.16667 25 30 0.54299 18 Singlet-A 9.4976 130.54 0.0019 0.000 22 27 0.17820 22 29 0.24409 22 30 -0.11889 23 27 -0.11710 23 29 -0.30656 24 27 0.13985 24 29 0.39790 24 30 -0.18188 25 30 0.16174 19 Singlet-A 9.5219 130.21 0.0153 0.000 19 26 0.13304 20 28 0.12712 22 28 0.20142 22 29 0.34558 22 30 0.10980 23 28 0.12698 23 29 0.42143 24 28 -0.14120 24 30 -0.20799 20 Singlet-A 9.5463 129.88 0.0019 0.000 22 29 0.38829 22 30 -0.17263 23 28 0.19903 23 30 0.30450 24 27 0.13381 24 28 0.10943 24 29 -0.15953 24 30 0.29550 25 29 -0.12823 PT1688.900S Fri Apr 21 23:33:35 2023 -19.12470 -19.12351 -19.12318 -19.12296 -19.12235 -1.02559 -1.01660 -1.01576 -1.00090 -0.99993 -0.54496 -0.54001 -0.53799 -0.53406 -0.53258 -0.43303 -0.43026 -0.38865 -0.38666 -0.35893 -0.32624 -0.32192 -0.32099 -0.32028 -0.31507 0.00582 0.03653 0.03850 0.06574 0.06740 0.11456 0.12283 0.12710 0.12925 0.14407 0.14973 0.16063 0.17322 0.18690 0.20377 0.20608 0.21218 0.22811 0.23621 0.24384 0.24958 0.27624 0.28240 0.29038 0.29515 0.29887 0.30883 0.33115 0.35022 0.37115 0.48662 0.48957 0.49528 0.50910 0.51174 0.56586 0.59188 0.59508 0.62647 0.63245 0.89022 0.93782 0.94677 0.95728 0.97109 0.98641 1.02611 1.02941 1.03260 1.03755 1.07326 1.07704 1.07760 1.08349 1.11748 1.23719 1.25993 1.26913 1.28852 1.29404 1.29727 1.30132 1.32615 1.35634 1.35993 1.36705 1.39351 1.41470 1.42554 1.45410 1.54168 1.58427 1.59865 1.61272 1.61928 1.70233 1.74868 1.76233 1.77772 1.80670 2.01746 2.02398 2.02702 2.02770 2.03303 2.30721 2.30913 2.31537 2.31648 2.32639 2.46107 2.48946 2.49249 2.50105 2.50760 2.67786 2.68342 2.69994 2.73354 2.73805 3.10284 3.10887 3.11253 3.11675 3.12225 3.13700 3.14029 3.17794 3.18482 3.20347 3.29685 3.30666 3.31242 3.31419 3.32150 3.65176 3.68834 3.70626 3.72542 3.74764 3.88271 3.88865 3.89489 3.90740 3.91139 4.95036 4.97095 4.97512 4.97753 4.98754 5.37703 5.38175 5.38807 5.39333 5.40506 5.65043 5.65636 5.65982 5.67042 5.67573 49.85585 49.85919 49.90845 49.91067 49.92344 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 -0.700858 0.267267 0.436215 0.430706 -0.693989 0.266147 -0.701606 0.269059 0.428910 0.431740 -0.704617 0.270382 -0.699955 0.432309 0.268289 -0.00000 -0.2102 -0.1193 0.9414 0.9719 -29.5736 -29.6077 -30.1128 0.7035 -4.7499 -0.3207 0.1911 0.1570 -0.3481 0.7035 -4.7499 -0.3207 -5.6070 -5.0650 0.2820 -5.0587 -1.7724 25.9519 4.2949 2.8058 -13.9798 5.7456 -527.5017 -530.2747 -39.7209 4.1586 -8.8802 11.2074 -18.8552 -2.8120 -0.3404 -162.6368 -83.2365 -81.4229 15.3334 -41.8237 -2.3197 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.366845 RMSD=3.047e-09 PG=C01 [X(H10O5)] 0 0.6123799428 0.5502014952 2.1613253446 0 1.4533524908 0.4349762331 2.6118335876 0 0.3241680668 -0.3478541141 1.8758565931 0 -0.4683704953 -1.7644692505 0.2377759426 0 -0.8114291832 -1.5235704905 -1.4312142607 0 -1.7184894108 -1.6299762221 -1.731583893 0 -0.0785903808 0.9825418005 -2.1336258929 0 0.6618854281 1.1578893602 -2.7207550052 0 -0.5283827944 -0.6300050748 -1.7391677029 0 0.0754679101 1.526313806 -1.3247442797 0 -0.2386484768 -1.8440286885 1.1940566832 0 0.1966485759 -2.6944548133 1.2961521797 0 0.3593469394 2.3494734305 0.1569664303 0 0.4742045347 1.7249307412 0.9118121682 0 -0.271920136 3.0113659562 0.4528161481 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:.6124,.5502,2.1613;1.4534,.435,2.6118;.3242,-.3479,1.8759;-.4684,-1.7645,.2378;-.8114,-1.5236,-1.4312;-1.7185,-1.63,-1.7316;-.0786,.9825,-2.1336;.6619,1.1579,-2.7208;-.5284,-.63,-1.7392;.0755,1.5263,-1.3247;-.2386,-1.844,1.1941;.1966,-2.6945,1.2962;.3593,2.3495,.157;.4742,1.7249,.9118;-.2719,3.0114,.4528; 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/ CONF21 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 25 203.8848000090 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) -0.0094933591 0.000000 0.960973 0.000000 0.985425 1.558699 0.000000 3.197775 3.763872 2.306127 0.000000 4.385670 5.031041 3.688985 1.720828 0.000000 5.033972 5.761066 4.339345 2.336507 0.961406 0.000000 4.371609 5.016579 4.243597 3.649869 2.703892 3.110652 0.000000 4.920004 5.439258 4.848727 4.309358 3.320211 3.796951 0.961130 0.000000 4.231793 4.898232 3.724896 2.280113 0.986615 1.554462 1.719947 2.361529 0.000000 3.659747 4.311175 3.717284 3.683271 3.178005 3.653213 0.986768 1.558354 2.277300 0.000000 2.718859 3.172826 1.737858 0.986699 2.706071 3.285593 4.369049 5.014800 3.187727 4.219270 0.000000 3.383660 3.619898 2.420507 1.557974 3.134600 3.737386 5.035816 5.585029 3.741763 4.969776 0.960797 0.000000 2.705339 3.299776 3.198655 4.197162 4.346666 4.870323 2.703166 3.129326 3.641522 1.718617 4.361034 5.173531 0.000000 1.720571 2.347932 2.290923 3.676776 4.206589 4.801130 3.182989 3.681345 3.684915 2.280488 3.650383 4.444741 0.986427 0.000000 3.123831 3.778321 3.696583 4.784709 4.940272 5.329749 3.292899 3.791955 4.257951 2.342174 4.911762 5.786809 0.961315 1.556372 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-2.0009,1.1484,.0504;-2.577,1.3832,.7828;-1.9623,.1639,.0312;-.7341,-1.7852,-.0725;.9605,-2.0829,-.1024;1.3374,-2.5026,-.881;2.277,.2599,.197;2.7813,.4707,.9876;1.4812,-1.2565,.0371;1.6564,1.014,.056;-1.692,-1.5515,-.0364;-2.1048,-2.1977,.5425;.4673,2.2353,-.1632;-.4489,1.8805,-.0757;.475,2.7561,-.9711; 2.0607349 2.0495446 1.0484799 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= 6.07D-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 -382.370955393820 -382.382446879242 -0.011491485422 -382.382514337077 -0.000067457835 -382.382548388105 -0.000034051028 -382.382558497260 -0.000010109155 -382.382558555842 -0.000000058582 -382.382558557829 -0.000000001986 -382.382558558716 -0.000000000887 -382.382558558772 -0.000000000057 -382.382558559 9 3.811079119473e+02 -1.312590400161e+03 3.452246230049e+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. PT382.300S Fri Apr 21 23:35:30 2023 -19.12411 -19.12294 -19.12254 -19.12235 -19.12165 -1.02389 -1.01486 -1.01398 -0.99906 -0.99807 -0.54308 -0.53815 -0.53611 -0.53232 -0.53077 -0.43275 -0.42993 -0.38860 -0.38661 -0.35931 -0.32615 -0.32177 -0.32107 -0.32037 -0.31520 0.00478 0.03537 0.03736 0.06436 0.06645 0.11425 0.12346 0.12681 0.12871 0.14267 0.14854 0.15953 0.17189 0.18572 0.20080 0.20379 0.20711 0.22546 0.23479 0.24207 0.24769 0.26893 0.27466 0.28815 0.29219 0.29548 0.30334 0.32403 0.34431 0.36325 0.46546 0.47221 0.47610 0.48978 0.49291 0.52503 0.55839 0.56115 0.57546 0.58719 0.58816 0.60653 0.61504 0.63746 0.66206 0.69578 0.70024 0.71506 0.76745 0.77968 0.79019 0.80239 0.81230 0.82018 0.83647 0.84817 0.85227 0.86792 0.86926 0.89054 0.91273 0.93213 0.94138 0.94492 0.95488 1.00171 1.01381 1.02836 1.03426 1.05373 1.07917 1.08731 1.10069 1.11684 1.12229 1.13230 1.13409 1.14584 1.14996 1.15883 1.18197 1.19108 1.19492 1.20493 1.25066 1.26668 1.28180 1.29578 1.30692 1.33238 1.36163 1.38509 1.44058 1.47784 1.48589 1.49647 1.52012 1.55879 1.56688 1.57909 1.59020 1.60527 1.65095 1.67731 1.70517 1.75730 1.80627 1.86796 1.88412 1.89408 2.16716 2.17541 2.18655 2.20781 2.21334 2.67871 2.69746 2.70348 2.72653 2.75004 2.76663 2.77260 2.83176 2.83910 2.87685 3.02861 3.11205 3.13208 3.14122 3.15190 3.16323 3.16470 3.20566 3.28484 3.29042 3.31402 3.32703 3.32980 3.33719 3.35479 3.38901 3.40929 3.41739 3.42263 3.43057 3.51550 3.51629 3.53367 3.53927 3.54909 3.75830 3.77050 3.79341 3.79880 3.82631 3.98116 3.99210 3.99644 4.01413 4.01766 4.12214 4.14720 4.18746 4.21205 4.25643 4.27607 4.28226 4.30582 4.31884 4.35179 4.63197 4.63980 4.64726 4.64946 4.65431 4.81238 4.82346 4.84411 4.84526 4.87838 5.08244 5.08818 5.10262 5.11041 5.11268 5.12228 5.14739 5.17585 5.19194 5.20097 5.25207 5.25669 5.26524 5.26831 5.27806 5.37977 5.38840 5.39059 5.41794 5.42865 5.46586 5.48150 5.48607 5.50184 5.50794 5.54530 5.57816 5.58255 5.58713 5.59176 5.59662 5.61929 5.62913 5.70347 5.70690 5.78205 5.78439 5.79855 5.85682 5.86806 6.92353 6.93118 6.97535 6.99125 7.00302 7.00382 7.00865 7.04750 7.06275 7.09044 14.36675 14.37174 14.37485 14.37955 14.38091 14.39222 14.40566 14.40951 14.41970 14.42402 14.43679 14.43879 14.44706 14.45362 14.46923 14.65408 14.65642 14.65770 14.66414 14.66992 15.06361 15.06557 15.06746 15.06928 15.07809 49.99001 49.99941 50.01271 50.01723 50.01867 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 -0.695394 0.226157 0.466470 0.474583 -0.709734 0.231063 -0.710399 0.229747 0.478630 0.480722 -0.697406 0.225445 -0.712167 0.481232 0.231051 -0.00000 -0.1960 -0.1031 0.8633 0.8912 -29.3372 -29.3764 -30.0135 0.6561 -4.4675 -0.3120 0.2385 0.1994 -0.4378 0.6561 -4.4675 -0.3120 -5.3577 -4.8556 0.2254 -4.8431 -1.6844 24.8079 4.1646 2.7529 -13.3685 5.5837 -525.6590 -528.1144 -39.2984 3.9311 -8.1627 10.8889 -18.6047 -2.5912 -0.2911 -162.4147 -82.7732 -81.0368 15.0418 -40.5403 -2.3343 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3825586 RMSD=3.451e-09 Dipole=0.3235162,-0.1348915,-0.0088144 Quadrupole=0.4394524,0.9313922,-1.3708446,-1.1718626,2.8042666,-0.8345252 PG=C01 [X(H10O5)] 0 0.6123799428 0.5502014952 2.1613253446 0 1.4533524908 0.4349762331 2.6118335876 0 0.3241680668 -0.3478541141 1.8758565931 0 -0.4683704953 -1.7644692505 0.2377759426 0 -0.8114291832 -1.5235704905 -1.4312142607 0 -1.7184894108 -1.6299762221 -1.731583893 0 -0.0785903808 0.9825418005 -2.1336258929 0 0.6618854281 1.1578893602 -2.7207550052 0 -0.5283827944 -0.6300050748 -1.7391677029 0 0.0754679101 1.526313806 -1.3247442797 0 -0.2386484768 -1.8440286885 1.1940566832 0 0.1966485759 -2.6944548133 1.2961521797 0 0.3593469394 2.3494734305 0.1569664303 0 0.4742045347 1.7249307412 0.9118121682 0 -0.271920136 3.0113659562 0.4528161481