Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF20 gas EM64L-G16RevC.01 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 15 15 25 25 170 (5D, 7F) 6-311+G(d,p) 39 39 C1[X(H10O5)] C1[X(H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 79.997 0 1 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.6152,.6845,.953;-1.1379,-.0038,1.4669;-2.0113,.1908,.2307;.0066,-1.672,.9886;.0654,-1.7332,-.7452;.5247,-.9944,-1.2095;1.2496,.3742,-1.8771;.8884,1.1168,-1.3342;.1265,-2.5029,-1.3103;2.1987,.4062,-1.7477;-.139,-1.3868,1.9149;.7193,-1.1107,2.2401;.2581,2.191,-.2104;-.4414,1.6897,.276;-.1695,2.9793,-.5477; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070872/Gau-106230.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070872/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF20/ #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/ CONF20 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 2 4 4 5 5 6 7 7 8 11 13 13 2 3 14 11 5 11 6 9 7 8 10 13 12 14 15 0.9826 0.9604 1.6872 1.7639 1.7359 0.9801 0.9861 0.9568 1.6866 0.9883 0.9585 1.6775 0.9584 0.9886 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 A16 A17 2 2 3 1 5 4 4 6 6 6 8 2 2 4 8 8 14 1 1 1 2 4 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 11 11 6 9 9 8 10 10 4 12 12 14 15 15 103.5101 106.8093 106.9383 163.1553 163.6011 117.3603 128.3531 107.1469 103.6072 113.5351 105.2344 94.1378 111.5569 105.7531 105.7091 117.3054 105.9462 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 A18 A19 A20 A21 A22 A23 5 7 1 5 7 1 6 8 14 6 8 14 7 13 13 7 13 13 1 4 5 1 4 5 -1 -1 -1 -2 -2 -2 174.2478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.7902 173.3044 178.4294 178.0071 176.9305 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 14 2 2 3 3 1 1 11 11 5 5 4 4 9 9 6 6 10 10 1 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 7 7 7 7 2 2 13 13 13 13 11 11 5 5 11 11 7 7 7 7 13 13 13 13 11 11 8 15 8 15 4 12 6 9 2 12 8 10 8 10 14 15 14 15 44.1919 -68.4885 69.1127 -167.2311 -40.0385 83.6176 -6.1025 102.6362 54.757 -158.8597 11.3943 -102.3822 -41.5352 71.0583 164.2961 -83.1105 -11.7452 -129.4119 -129.0292 113.3041 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 260 175 212.0378336502 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 4.89D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 50 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00003 0.00020 0.00051 0.00153 0.00298 0.00501 0.00591 0.00791 0.00941 0.01584 0.01644 0.01915 0.02210 0.02602 0.02689 0.03540 0.04128 0.05266 0.05698 0.06353 0.06992 0.08181 0.10091 0.10826 0.11364 0.12182 0.13391 0.16269 0.19178 0.47523 0.47890 0.49912 0.50448 0.51016 0.55445 0.55870 0.56120 0.56791 0.59165 -1.33483311e-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.86465 1.81565 3.28494 3.25096 3.25163 1.86432 1.86460 1.81628 3.24868 1.86409 1.81660 3.25081 1.81679 1.86220 1.81596 1.85345 1.96287 2.17938 3.07369 3.04703 1.94719 2.10671 1.85441 1.95650 2.07921 1.85131 1.95177 2.06765 1.84735 1.97122 2.08664 1.85723 3.05817 3.07164 3.02471 3.15793 3.12200 3.16583 2.01994 -0.42082 -0.04982 2.25824 -2.31725 -0.00919 0.27823 2.43350 -0.45313 -2.64841 0.71309 -1.56193 -0.28913 1.87241 2.01777 -2.10387 0.21523 -1.98133 -2.06163 2.02500 -0.00003 0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00000 0.00015 -0.00024 0.00020 -0.00002 -0.00001 -0.00000 0.00010 0.00002 -0.00000 -0.00033 -0.00000 -0.00001 -0.00000 0.00002 0.00003 -0.00039 0.00013 -0.00010 -0.00017 0.00018 -0.00003 0.00018 -0.00015 -0.00000 0.00015 -0.00017 0.00000 0.00003 0.00022 -0.00001 0.00011 -0.00004 -0.00006 -0.00003 -0.00019 -0.00011 0.00424 0.00475 0.00018 0.00046 0.00059 0.00087 -0.00479 -0.00480 -0.00042 -0.00038 0.00015 0.00027 0.00047 0.00053 0.00060 0.00066 -0.00048 -0.00074 -0.00035 -0.00061 -0.00006 0.00001 -0.00030 0.00055 -0.00003 -0.00001 0.00003 0.00001 -0.00011 0.00003 0.00001 -0.00013 -0.00000 0.00002 -0.00000 -0.00003 0.00023 0.00006 -0.00004 0.00028 0.00028 0.00023 -0.00001 -0.00010 -0.00029 -0.00002 -0.00057 0.00054 0.00004 -0.00003 -0.00004 0.00007 -0.00015 -0.00005 0.00003 -0.00016 0.00023 0.00036 -0.00088 -0.00115 0.00026 0.00036 -0.00015 -0.00004 0.00066 0.00065 0.00263 0.00215 -0.00172 -0.00204 -0.00090 -0.00134 -0.00039 -0.00083 0.00019 0.00020 0.00060 0.00061 -0.00004 0.00000 -0.00015 0.00031 0.00016 -0.00003 0.00002 0.00000 -0.00001 0.00005 0.00000 -0.00046 -0.00000 0.00001 -0.00000 -0.00002 0.00026 -0.00033 0.00009 0.00019 0.00011 0.00041 -0.00004 0.00008 -0.00044 -0.00002 -0.00042 0.00036 0.00005 -0.00000 0.00018 0.00006 -0.00004 -0.00009 -0.00003 -0.00019 0.00004 0.00024 0.00335 0.00360 0.00044 0.00082 0.00044 0.00082 -0.00413 -0.00415 0.00221 0.00177 -0.00157 -0.00177 -0.00044 -0.00081 0.00021 -0.00017 -0.00030 -0.00054 0.00024 -0.00000 1.86460 1.81566 3.28479 3.25127 3.25180 1.86428 1.86462 1.81629 3.24867 1.86414 1.81660 3.25036 1.81678 1.86221 1.81596 1.85343 1.96314 2.17905 3.07378 3.04722 1.94730 2.10712 1.85438 1.95658 2.07877 1.85129 1.95135 2.06801 1.84739 1.97122 2.08682 1.85729 3.05813 3.07155 3.02468 3.15774 3.12204 3.16608 2.02329 -0.41722 -0.04938 2.25906 -2.31680 -0.00836 0.27410 2.42936 -0.45092 -2.64664 0.71152 -1.56370 -0.28957 1.87160 2.01798 -2.10404 0.21493 -1.98187 -2.06138 2.02500 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000012 0.001550 0.000495 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.568765e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 4 5 5 6 7 7 8 11 13 13 2 3 14 11 5 11 6 9 7 8 10 13 12 14 15 0.9867 0.9608 1.7383 1.7203 1.7207 0.9866 0.9867 0.9611 1.7191 0.9864 0.9613 1.7203 0.9614 0.9854 0.961 -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 A16 A17 2 2 3 1 5 4 4 6 6 6 8 2 2 4 8 8 14 1 1 1 2 4 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 11 11 6 9 9 8 10 10 4 12 12 14 15 15 106.1948 112.4645 124.8691 176.1094 174.5821 111.5656 120.7054 106.25 112.0994 119.1299 106.0721 111.8282 118.4674 105.8453 112.9427 119.5556 106.4115 -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 A18 A19 A20 A21 A22 5 7 1 5 7 6 8 14 6 8 7 13 13 7 13 1 4 5 1 4 -1 -1 -1 -2 -2 175.2201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.9921 173.3034 180.936 178.8774 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3 14 2 2 3 3 1 1 11 11 5 5 4 4 9 9 6 6 10 1 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 7 7 7 2 2 13 13 13 13 11 11 5 5 11 11 7 7 7 7 13 13 13 11 11 8 15 8 15 4 12 6 9 2 12 8 10 8 10 14 15 14 115.7338 -24.111 -2.8546 129.3875 -132.7684 -0.5263 15.9413 139.4295 -25.9623 -151.7427 40.857 -89.4918 -16.566 107.2811 115.6099 -120.5429 12.3319 -113.5217 -118.1225 -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) -0.0106877739 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:-1.6152,.6845,.953;-1.1379,-.0038,1.4669;-2.0113,.1908,.2307;.0066,-1.6719,.9886;.0654,-1.7333,-.7452;.5247,-.9944,-1.2095;1.2496,.3742,-1.8771;.8884,1.1168,-1.3342;.1265,-2.5029,-1.3103;2.1988,.4062,-1.7477;-.139,-1.3868,1.9149;.7193,-1.1107,2.2401;.258,2.191,-.2104;-.4414,1.6897,.276;-.1695,2.9793,-.5477; 0.000000 0.982616 0.000000 0.960368 1.526027 0.000000 2.860794 2.078794 2.848856 0.000000 3.399086 3.054879 2.994476 1.735871 0.000000 3.474820 3.302803 3.148008 2.357736 0.986072 0.000000 4.038928 4.126142 3.887105 3.734147 2.669269 1.686559 0.000000 3.418543 3.634233 3.422632 3.734990 3.024450 2.146017 0.988259 0.000000 4.279691 3.944265 3.768427 2.447415 0.956788 1.563359 3.140119 3.699121 0.000000 4.681663 4.651351 4.656697 4.075740 3.183332 2.248127 0.958452 1.546957 3.598365 0.000000 2.719305 1.763901 2.971687 0.980083 2.690350 3.218100 4.405492 4.228506 3.423193 4.700492 0.000000 3.213852 2.296122 3.631432 1.545683 3.118817 3.456990 4.408737 4.214943 3.859381 4.515780 0.958405 0.000000 2.670691 3.095045 3.057007 4.052592 3.965250 3.349112 2.657375 1.677518 4.822874 3.052095 4.180383 4.137518 0.000000 1.687193 2.184267 2.170959 3.465389 3.607801 3.216305 3.037393 2.165487 4.518491 3.565588 3.498869 3.612017 0.988566 0.000000 3.099775 3.727615 3.431276 4.901561 4.722549 4.087865 3.250780 2.281785 5.542912 3.697255 5.012804 5.028875 0.958082 1.554221 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:.733,-1.6921,-.7295;1.3763,-1.2406,-.1397;.7135,-1.133,-1.5101;1.7921,.7366,.3493;.6593,1.7011,-.545;-.296,1.6017,-.3218;-1.8958,1.2625,.0907;-1.9105,.2779,.1746;.777,2.5842,-.894;-2.1464,1.5927,.9549;2.2666,-.0145,.7632;2.0134,-.0047,1.6875;-1.6707,-1.3685,.3887;-.7794,-1.561,.0068;-2.2798,-1.9623,-.052; 2.5089303 1.9678033 1.2837587 -19.12984 -19.12963 -19.12895 -19.12584 -19.12498 -1.03534 -1.02379 -1.02327 -1.00705 -1.00535 -0.55380 -0.54688 -0.54278 -0.53907 -0.53295 -0.43895 -0.42927 -0.40035 -0.39198 -0.36988 -0.33231 -0.33068 -0.32588 -0.32388 -0.31534 -0.00159 0.03739 0.04189 0.05396 0.06748 0.11456 0.11981 0.12489 0.13056 0.14982 0.15694 0.15940 0.16724 0.17399 0.19386 0.20226 0.21198 0.22210 0.23894 0.24462 0.24897 0.25267 0.28439 0.28961 0.29401 0.29636 0.32731 0.35036 0.37235 0.42505 0.47651 0.48601 0.50535 0.50811 0.52089 0.56379 0.57758 0.60093 0.60718 0.63428 0.90370 0.91887 0.95162 0.95713 0.97312 0.98391 1.01057 1.01773 1.02568 1.03145 1.06250 1.07305 1.08317 1.09140 1.09418 1.20371 1.22067 1.24606 1.26512 1.29204 1.30835 1.32447 1.35285 1.37361 1.38528 1.39467 1.42914 1.43489 1.47182 1.49592 1.57455 1.58018 1.59634 1.63804 1.67144 1.69397 1.71886 1.76665 1.79143 1.81783 2.00554 2.01462 2.02110 2.04134 2.05437 2.27657 2.29137 2.32593 2.33575 2.38922 2.44514 2.53672 2.55600 2.57723 2.58693 2.68249 2.69133 2.71879 2.72462 2.78995 3.07664 3.08748 3.09439 3.10458 3.12171 3.12546 3.15194 3.16530 3.19606 3.20813 3.29939 3.30058 3.31883 3.32893 3.34887 3.65350 3.68106 3.70858 3.72922 3.75492 3.87520 3.89054 3.90592 3.91946 3.92591 4.94953 4.97079 4.98089 4.99218 5.02181 5.37038 5.38002 5.39591 5.40607 5.42453 5.63536 5.65973 5.66415 5.67115 5.68665 49.86273 49.87079 49.90530 49.92143 49.94192 1-A. -1.6030 1.8136 0.5321 2.4783 -37.8764 -30.6653 -28.7618 4.9579 -0.4164 1.9877 -5.4419 1.7692 3.6727 4.9579 -0.4164 1.9877 -27.6565 25.4837 3.6838 -7.4157 -6.4499 3.3423 5.9948 4.5971 -2.0133 -12.7509 -592.1071 -368.4811 -82.6861 32.8416 -20.3363 43.3297 -21.5441 9.4150 8.1039 -138.0962 -94.2964 -82.2006 18.2157 -4.6949 -7.2245 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:-1.277,1.077,1.4909;-1.0317,.1225,1.5395;-2.2071,1.127,1.7264;-.1044,-1.7739,.68;.8099,-2.043,-.7526;1.092,-1.1934,-1.1678;1.4782,.3522,-1.8137;.9173,1.0662,-1.4283;.4595,-2.5865,-1.4637;2.3846,.6682,-1.7611;-.5838,-1.5382,1.5094;-.0469,-1.8812,2.2294;-.0802,2.237,-.6578;-.5517,1.8807,.1308;-.7358,2.7142,-1.1734; 0.000000 0.986729 0.000000 0.960802 1.557436 0.000000 3.187493 2.279246 3.732509 0.000000 4.372939 3.651668 5.029594 1.720690 0.000000 4.223178 3.683897 4.964353 2.276504 0.986701 0.000000 4.363108 4.194830 5.168619 3.639158 2.703565 1.719128 0.000000 3.651886 3.673817 4.440459 3.681691 3.183549 2.281321 0.986434 0.000000 5.016530 4.310596 5.574693 2.360830 0.961136 1.558242 3.129869 3.681425 0.000000 4.914189 4.781481 5.784189 4.256462 3.293440 2.342743 0.961302 1.556342 3.793040 0.000000 2.705618 1.720334 3.128217 0.986553 2.704440 3.177168 4.343819 4.203143 3.320600 4.937158 0.000000 3.287800 2.336787 3.737492 1.554197 3.106913 3.648421 4.864253 4.795386 3.793769 5.323103 0.961403 0.000000 2.719271 3.194441 3.382340 4.228143 4.372531 3.660841 2.705039 1.720256 4.919976 3.123065 4.382061 5.029551 0.000000 1.738316 2.303520 2.419624 3.722604 4.246123 3.719984 3.199688 2.291717 4.849789 3.697435 3.686565 4.337160 0.985432 0.000000 3.173580 3.763586 3.618425 4.896629 5.019674 4.314010 3.300178 2.348104 5.441536 3.777377 5.030309 5.759495 0.960966 1.558728 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:-1.8674,-1.3396,.0342;-.9431,-1.6824,.0785;-2.3437,-1.9288,-.5566;1.3182,-1.4231,-.0403;2.2934,-.0143,-.1982;1.7675,.8086,-.0571;.7315,2.1627,.1626;-.2205,1.9196,.0754;2.8172,.1338,-.9904;.8014,2.6792,.9704;.7032,-2.1806,.1055;1.0308,-2.6383,.885;-1.8487,1.3783,-.0486;-1.9295,.3964,-.0308;-2.395,1.6825,-.7784; 2.0614561 2.0488666 1.0486232 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= 9.24D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 -6.30661101e-01 7.13537773e-01 2.09358667e-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 0.000444429 0.002518653 0.000819577 -0.000177847 -0.001634839 0.001490120 -0.002493268 -0.001810853 -0.002046802 0.001109086 -0.000745374 -0.001485807 -0.001940774 -0.000237287 0.003012885 0.000875178 0.001044924 -0.001951399 -0.001657577 -0.001552564 -0.000798910 0.000527470 0.001495960 0.000504057 -0.000126761 -0.003259870 -0.002350674 0.003822633 0.000587465 -0.000676748 -0.002882658 0.000826734 0.001196288 0.003341839 -0.000423292 0.002078673 0.002181323 -0.000900573 -0.000693667 -0.001901534 0.000260774 0.001337180 -0.001121540 0.003830142 -0.000434772 0.003830142 0.001778039 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.366844242487 -382.366845334990 -0.000001092503 -382.366845332809 0.000000002181 -382.366845350709 -0.000000017900 -382.366845351404 -0.000000000695 -382.366845351409 -0.000000000005 -382.366845351419 -0.000000000011 -382.366845351 7 3.811496779920e+02 -1.312567487146e+03 3.451695402733e+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) PT9636.400S Sat Apr 22 01:25:54 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 -0.635774 0.394966 0.252745 0.399644 -0.751149 0.439407 -0.681699 0.417907 0.297901 0.264196 -0.654400 0.260086 -0.713541 0.434904 0.274809 -0.00000 -19.12477 -19.12353 -19.12331 -19.12308 -19.12230 -1.02566 -1.01670 -1.01580 -1.00094 -1.00002 -0.54498 -0.54008 -0.53800 -0.53413 -0.53252 -0.43313 -0.43038 -0.38880 -0.38663 -0.35898 -0.32628 -0.32204 -0.32106 -0.32037 -0.31506 0.00575 0.03649 0.03853 0.06569 0.06745 0.11443 0.12270 0.12705 0.12922 0.14404 0.14982 0.16052 0.17316 0.18699 0.20373 0.20632 0.21192 0.22816 0.23603 0.24366 0.24921 0.27634 0.28231 0.29019 0.29496 0.29899 0.30895 0.33158 0.35012 0.37099 0.48658 0.48945 0.49488 0.50917 0.51160 0.56609 0.59180 0.59503 0.62647 0.63249 0.88999 0.93795 0.94663 0.95741 0.97093 0.98637 1.02614 1.02933 1.03237 1.03757 1.07319 1.07681 1.07732 1.08350 1.11734 1.23636 1.26003 1.26908 1.28798 1.29359 1.29726 1.30093 1.32554 1.35626 1.35976 1.36721 1.39391 1.41353 1.42609 1.45408 1.54275 1.58464 1.59851 1.61223 1.62008 1.70093 1.74879 1.76208 1.77729 1.80592 2.01779 2.02405 2.02705 2.02762 2.03306 2.30682 2.30942 2.31490 2.31638 2.32541 2.46220 2.48952 2.49299 2.50088 2.50829 2.67785 2.68317 2.69976 2.73335 2.73819 3.10238 3.10869 3.11244 3.11657 3.12210 3.13667 3.14053 3.17796 3.18514 3.20361 3.29701 3.30690 3.31241 3.31419 3.32170 3.65173 3.68817 3.70622 3.72508 3.74741 3.88246 3.88859 3.89467 3.90769 3.91137 4.95061 4.97086 4.97503 4.97741 4.98768 5.37697 5.38161 5.38785 5.39382 5.40521 5.65013 5.65629 5.65971 5.67025 5.67580 49.85580 49.85922 49.90834 49.91059 49.92338 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 -0.703519 0.430319 0.269912 0.428464 -0.701461 0.431653 -0.699936 0.432429 0.269049 0.268239 -0.693804 0.266267 -0.701004 0.436066 0.267324 -0.00000 -8.10760174e-02 -2.93484134e-02 -3.76267367e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2061 -0.0746 -0.9564 0.9812 -29.4995 -29.8363 -30.0600 0.5866 4.7725 -0.2033 0.2991 -0.0377 -0.2614 0.5866 4.7725 -0.2033 -6.1424 -2.9143 -0.2938 -4.9489 -1.9850 -26.8316 4.5903 2.1265 14.6571 -0.9145 -525.9980 -534.6126 -39.7246 7.6033 5.2608 5.0898 3.3350 2.8365 0.0400 -162.4771 -83.6103 -80.6676 -5.3490 45.7943 -1.9397 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668454 1.829E-9 4.781E-5 2.1994423,-1.3670712,-0.8323711,-2.4857857,-0.1500022,-1.7163113 C01 [X(H10O5)] -0.3440084 -0.011907 -0.1747232 0.000136663 0.000025227 -0.000001873 -0.000203581 0.000012312 -0.000045149 -0.000003128 -0.000007741 0.000012785 0.000143843 -0.000051933 0.000061580 -0.000069635 0.000016406 0.000009053 0.000023274 0.000032186 -0.000029570 -0.000016508 -0.000014928 -0.000012511 0.000019361 -0.000015265 0.000001733 -0.000006589 -0.000001577 -0.000007910 0.000005768 -0.000001310 0.000010593 -0.000006106 0.000021201 -0.000012711 -0.000002361 -0.000017391 -0.000004503 -0.000015327 0.000029058 0.000003700 -0.000009270 -0.000027248 0.000019723 0.000003596 0.000001003 -0.000004940 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:-1.277,1.077,1.4909;-1.0317,.1225,1.5395;-2.2071,1.127,1.7264;-.1044,-1.7739,.68;.8099,-2.043,-.7526;1.092,-1.1934,-1.1678;1.4782,.3522,-1.8137;.9173,1.0662,-1.4283;.4595,-2.5865,-1.4637;2.3846,.6682,-1.7611;-.5838,-1.5382,1.5094;-.0469,-1.8812,2.2294;-.0802,2.237,-.6578;-.5517,1.8807,.1308;-.7358,2.7142,-1.1734; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF20 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:-1.277,1.077,1.4909;-1.0317,.1225,1.5395;-2.2071,1.127,1.7264;-.1044,-1.7739,.68;.8099,-2.043,-.7526;1.092,-1.1934,-1.1678;1.4782,.3522,-1.8137;.9173,1.0662,-1.4283;.4595,-2.5865,-1.4637;2.3846,.6682,-1.7611;-.5838,-1.5382,1.5094;-.0469,-1.8812,2.2294;-.0802,2.237,-.6578;-.5517,1.8807,.1308;-.7358,2.7142,-1.1734; Optimization 5H2O-solo/ CONF20 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/CONF20/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 4 5 5 6 7 7 8 11 13 13 2 3 14 11 5 11 6 9 7 8 10 13 12 14 15 0.9867 0.9608 1.7383 1.7203 1.7207 0.9866 0.9867 0.9611 1.7191 0.9864 0.9613 1.7203 0.9614 0.9854 0.961 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 A16 A17 2 2 3 1 5 4 4 6 6 6 8 2 2 4 8 8 14 1 1 1 2 4 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 11 11 6 9 9 8 10 10 4 12 12 14 15 15 106.1948 112.4645 124.8691 176.1094 174.5821 111.5656 120.7054 106.25 112.0994 119.1299 106.0721 111.8282 118.4674 105.8453 112.9427 119.5556 106.4115 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 A18 A19 A20 A21 A22 A23 5 7 1 5 7 1 6 8 14 6 8 14 7 13 13 7 13 13 1 4 5 1 4 5 -1 -1 -1 -2 -2 -2 175.2201 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.9921 173.3034 180.936 178.8774 181.3889 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 14 2 2 3 3 1 1 11 11 5 5 4 4 9 9 6 6 10 10 1 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 7 7 7 7 2 2 13 13 13 13 11 11 5 5 11 11 7 7 7 7 13 13 13 13 11 11 8 15 8 15 4 12 6 9 2 12 8 10 8 10 14 15 14 15 115.7338 -24.111 -2.8546 129.3875 -132.7684 -0.5263 15.9413 139.4295 -25.9623 -151.7427 40.857 -89.4918 -16.566 107.2811 115.6099 -120.5429 12.3319 -113.5217 -118.1225 116.0239 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. 0.00002 0.00005 0.00017 0.00090 0.00215 0.00258 0.00314 0.00408 0.00597 0.00931 0.01124 0.01334 0.01386 0.01480 0.01791 0.01974 0.02013 0.02163 0.02367 0.02396 0.02451 0.02550 0.02756 0.02772 0.06577 0.07232 0.07824 0.08145 0.08387 0.43914 0.44068 0.45155 0.45888 0.46157 0.54217 0.54251 0.54319 0.54349 0.54414 Angle between NR and scaled steps= 4.49 degrees. Angle between quadratic step and forces= 81.79 degrees. 1 2 3 0.00495319 0.00009699 0.00000023 0.00060567 0.00005683 0.00005683 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.86465 1.81565 3.28494 3.25096 3.25163 1.86432 1.86460 1.81628 3.24868 1.86409 1.81660 3.25081 1.81679 1.86220 1.81596 1.85345 1.96287 2.17938 3.07369 3.04703 1.94719 2.10671 1.85441 1.95650 2.07921 1.85131 1.95177 2.06765 1.84735 1.97122 2.08664 1.85723 3.05817 3.07164 3.02471 3.15793 3.12200 3.16583 2.01994 -0.42082 -0.04982 2.25824 -2.31725 -0.00919 0.27823 2.43350 -0.45313 -2.64841 0.71309 -1.56193 -0.28913 1.87241 2.01777 -2.10387 0.21523 -1.98133 -2.06163 2.02500 -0.00003 0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -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 0.00000 -0.00016 -0.00002 -0.00097 0.00152 -0.00160 0.00013 0.00012 0.00001 -0.00105 -0.00001 0.00002 0.00063 -0.00002 0.00001 0.00001 0.00079 0.00337 0.00220 -0.00026 0.00253 0.00269 -0.00138 0.00007 -0.00145 -0.00039 0.00009 0.00015 0.00055 0.00053 -0.00104 -0.00233 -0.00012 0.00003 -0.00038 0.00118 -0.00005 0.00183 0.00001 0.13541 0.12831 -0.00921 -0.01325 -0.01800 -0.02205 -0.12131 -0.11997 0.08127 0.07969 -0.07713 -0.07835 -0.00577 -0.00742 -0.00560 -0.00725 0.00423 0.00823 0.00525 0.00924 -0.00019 -0.00002 -0.00097 0.00148 -0.00162 0.00011 0.00014 0.00001 -0.00103 0.00002 0.00002 0.00066 -0.00002 0.00001 0.00001 0.00082 0.00322 0.00224 -0.00048 0.00238 0.00260 -0.00137 0.00011 -0.00141 -0.00040 0.00008 -0.00005 0.00061 0.00059 -0.00105 -0.00230 -0.00015 -0.00003 -0.00037 0.00112 -0.00010 0.00176 0.00001 0.13538 0.12829 -0.00926 -0.01330 -0.01801 -0.02205 -0.12131 -0.12001 0.08127 0.07973 -0.07713 -0.07833 -0.00575 -0.00741 -0.00559 -0.00725 0.00421 0.00819 0.00525 0.00923 1.86445 1.81563 3.28397 3.25245 3.25001 1.86443 1.86473 1.81629 3.24765 1.86412 1.81661 3.25148 1.81676 1.86221 1.81598 1.85427 1.96609 2.18162 3.07321 3.04942 1.94979 2.10534 1.85452 1.95509 2.07881 1.85138 1.95172 2.06825 1.84794 1.97017 2.08434 1.85708 3.05814 3.07128 3.02583 3.15782 3.12376 3.16584 2.15532 -0.29252 -0.05909 2.24493 -2.33525 -0.03123 0.15691 2.31349 -0.37186 -2.56868 0.63596 -1.64026 -0.29488 1.86500 2.01219 -2.11112 0.21944 -1.97313 -2.05638 2.03423 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000012 0.014422 0.004922 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.298984e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.8909197289 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) -0.0094962000 0.000000 0.986729 0.000000 0.960802 1.557436 0.000000 3.187493 2.279246 3.732509 0.000000 4.372939 3.651668 5.029594 1.720690 0.000000 4.223178 3.683897 4.964353 2.276504 0.986701 0.000000 4.363108 4.194830 5.168619 3.639158 2.703565 1.719128 0.000000 3.651886 3.673817 4.440459 3.681691 3.183549 2.281321 0.986434 0.000000 5.016530 4.310596 5.574693 2.360830 0.961136 1.558242 3.129869 3.681425 0.000000 4.914189 4.781481 5.784189 4.256462 3.293440 2.342743 0.961302 1.556342 3.793040 0.000000 2.705618 1.720334 3.128217 0.986553 2.704440 3.177168 4.343819 4.203143 3.320600 4.937158 0.000000 3.287800 2.336787 3.737492 1.554197 3.106913 3.648421 4.864253 4.795386 3.793769 5.323103 0.961403 0.000000 2.719271 3.194441 3.382340 4.228143 4.372531 3.660841 2.705039 1.720256 4.919976 3.123065 4.382061 5.029551 0.000000 1.738316 2.303520 2.419624 3.722604 4.246123 3.719984 3.199688 2.291717 4.849789 3.697435 3.686565 4.337160 0.985432 0.000000 3.173580 3.763586 3.618425 4.896629 5.019674 4.314010 3.300178 2.348104 5.441536 3.777377 5.030309 5.759495 0.960966 1.558728 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:-1.8674,-1.3396,.0342;-.9431,-1.6824,.0785;-2.3437,-1.9288,-.5566;1.3182,-1.4231,-.0403;2.2934,-.0143,-.1982;1.7675,.8086,-.0571;.7315,2.1627,.1626;-.2205,1.9196,.0754;2.8172,.1338,-.9904;.8014,2.6792,.9704;.7032,-2.1806,.1055;1.0308,-2.6383,.885;-1.8487,1.3783,-.0486;-1.9295,.3964,-.0308;-2.395,1.6825,-.7784; 2.0614561 2.0488666 1.0486232 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= 9.24D-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 -382.366845351421 -382.366845351 1 3.811496784796e+02 -1.312567489291e+03 3.451695419313e+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 1.74D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 8.25D-03 1.34D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 2.18D-05 8.33D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.65D-08 1.66D-05. 24 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 1.60D-11 6.08D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 1.09D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 252 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. 47.138 0.023 46.815 0.627 -0.124 37.297 51.511 0.138 51.233 1.310 -0.036 46.829 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1668.100S Sat Apr 22 01:33:02 2023 -19.12477 -19.12353 -19.12331 -19.12308 -19.12230 -1.02566 -1.01670 -1.01580 -1.00094 -1.00002 -0.54498 -0.54008 -0.53800 -0.53413 -0.53252 -0.43313 -0.43038 -0.38880 -0.38663 -0.35898 -0.32628 -0.32204 -0.32106 -0.32037 -0.31506 0.00575 0.03649 0.03853 0.06569 0.06745 0.11443 0.12270 0.12705 0.12922 0.14404 0.14982 0.16052 0.17316 0.18699 0.20373 0.20632 0.21192 0.22816 0.23603 0.24366 0.24921 0.27634 0.28231 0.29019 0.29496 0.29899 0.30895 0.33158 0.35012 0.37099 0.48658 0.48945 0.49488 0.50917 0.51160 0.56609 0.59180 0.59503 0.62647 0.63249 0.88999 0.93795 0.94663 0.95741 0.97093 0.98637 1.02614 1.02933 1.03237 1.03757 1.07319 1.07681 1.07732 1.08350 1.11734 1.23636 1.26003 1.26908 1.28798 1.29359 1.29726 1.30093 1.32554 1.35626 1.35976 1.36721 1.39391 1.41353 1.42609 1.45408 1.54275 1.58464 1.59851 1.61223 1.62008 1.70093 1.74879 1.76208 1.77729 1.80592 2.01779 2.02405 2.02705 2.02762 2.03306 2.30682 2.30942 2.31490 2.31638 2.32541 2.46220 2.48952 2.49299 2.50088 2.50829 2.67785 2.68317 2.69976 2.73335 2.73819 3.10238 3.10869 3.11244 3.11657 3.12210 3.13667 3.14053 3.17796 3.18514 3.20361 3.29701 3.30690 3.31241 3.31419 3.32170 3.65173 3.68817 3.70622 3.72508 3.74741 3.88246 3.88859 3.89467 3.90769 3.91137 4.95061 4.97086 4.97503 4.97741 4.98768 5.37697 5.38161 5.38785 5.39382 5.40521 5.65013 5.65629 5.65971 5.67025 5.67580 49.85580 49.85922 49.90834 49.91059 49.92338 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 -0.703519 0.430319 0.269912 0.428464 -0.701461 0.431653 -0.699935 0.432429 0.269049 0.268239 -0.693804 0.266267 -0.701004 0.436066 0.267324 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O -0.003287 -0.000758 0.000733 0.000927 0.002386 0.00000 -8.10759762e-02 -2.93484643e-02 -3.76267482e-01 4.71384849e+01 2.28155399e-02 4.68154673e+01 6.27408119e-01 -1.23566106e-01 3.72965297e+01 -0.0008 -0.0007 -0.0005 1.3158 3.6352 4.6543 25.8312 47.0222 71.0502 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 25.8199 47.0204 71.0500 75.5431 184.3892 188.4247 202.6455 235.2669 246.5074 249.7907 275.5160 309.4607 313.4089 315.3286 429.9384 444.8238 473.0122 486.4274 559.5512 746.7348 834.5932 895.6573 920.4088 1027.1909 1641.3491 1652.1032 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0.147344e+01 0.168334 0.387603 9 0.143751e+01 0.157611 0.362913 10 0.142769e+01 0.154635 0.356060 11 0.135980e+01 0.133474 0.307335 12 0.128969e+01 0.110484 0.254398 13 0.128267e+01 0.108116 0.248946 14 0.127934e+01 0.106985 0.246343 15 0.114363e+01 0.058284 0.134204 16 0.113235e+01 0.053982 0.124298 17 0.111361e+01 0.046732 0.107605 18 0.110573e+01 0.043650 0.100509 19 0.107203e+01 0.030207 0.069555 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.412396e+06 5.615314 12.929739 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2061 -0.0746 -0.9564 0.9812 -29.4995 -29.8363 -30.0600 0.5866 4.7725 -0.2033 0.2991 -0.0377 -0.2614 0.5866 4.7725 -0.2033 -6.1424 -2.9143 -0.2938 -4.9489 -1.9851 -26.8316 4.5903 2.1265 14.6571 -0.9145 -525.9981 -534.6126 -39.7246 7.6033 5.2608 5.0898 3.3350 2.8365 0.0400 -162.4771 -83.6103 -80.6676 -5.3490 45.7943 -1.9397 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668454 7.518E-10 4.781E-5 0.1238038 0.136337 -382.2305083 -382.2295642 -382.2814855 2.1994427,-1.3670719,-0.8323708,-2.4857858,-0.1500019,-1.7163114 C01 [X(H10O5)] -0.3440085 -0.0119071 -0.1747233 -0.5438463 0.1111679 0.0425385 0.1545596 -0.9339342 0.0500015 0.0629184 0.0715682 -0.8225312 0.323712 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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:-1.277,1.077,1.4909;-1.0317,.1225,1.5395;-2.2071,1.127,1.7264;-.1044,-1.7739,.68;.8099,-2.043,-.7526;1.092,-1.1934,-1.1678;1.4782,.3522,-1.8137;.9173,1.0662,-1.4283;.4595,-2.5865,-1.4637;2.3846,.6682,-1.7611;-.5838,-1.5382,1.5094;-.0469,-1.8812,2.2294;-.0802,2.237,-.6578;-.5517,1.8807,.1308;-.7358,2.7142,-1.1734; Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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:-1.277,1.077,1.4909;-1.0317,.1225,1.5395;-2.2071,1.127,1.7264;-.1044,-1.7739,.68;.8099,-2.043,-.7526;1.092,-1.1934,-1.1678;1.4782,.3522,-1.8137;.9173,1.0662,-1.4283;.4595,-2.5865,-1.4637;2.3846,.6682,-1.7611;-.5838,-1.5382,1.5094;-.0469,-1.8812,2.2294;-.0802,2.237,-.6578;-.5517,1.8807,.1308;-.7358,2.7142,-1.1734; 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/ CONF20 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 25 203.8909197289 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) -0.0094962000 0.000000 0.986729 0.000000 0.960802 1.557436 0.000000 3.187493 2.279246 3.732509 0.000000 4.372939 3.651668 5.029594 1.720690 0.000000 4.223178 3.683897 4.964353 2.276504 0.986701 0.000000 4.363108 4.194830 5.168619 3.639158 2.703565 1.719128 0.000000 3.651886 3.673817 4.440459 3.681691 3.183549 2.281321 0.986434 0.000000 5.016530 4.310596 5.574693 2.360830 0.961136 1.558242 3.129869 3.681425 0.000000 4.914189 4.781481 5.784189 4.256462 3.293440 2.342743 0.961302 1.556342 3.793040 0.000000 2.705618 1.720334 3.128217 0.986553 2.704440 3.177168 4.343819 4.203143 3.320600 4.937158 0.000000 3.287800 2.336787 3.737492 1.554197 3.106913 3.648421 4.864253 4.795386 3.793769 5.323103 0.961403 0.000000 2.719271 3.194441 3.382340 4.228143 4.372531 3.660841 2.705039 1.720256 4.919976 3.123065 4.382061 5.029551 0.000000 1.738316 2.303520 2.419624 3.722604 4.246123 3.719984 3.199688 2.291717 4.849789 3.697435 3.686565 4.337160 0.985432 0.000000 3.173580 3.763586 3.618425 4.896629 5.019674 4.314010 3.300178 2.348104 5.441536 3.777377 5.030309 5.759495 0.960966 1.558728 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:-1.8674,-1.3396,.0342;-.9431,-1.6824,.0785;-2.3437,-1.9288,-.5566;1.3182,-1.4231,-.0403;2.2934,-.0143,-.1982;1.7675,.8086,-.0571;.7315,2.1627,.1626;-.2205,1.9196,.0754;2.8172,.1338,-.9904;.8014,2.6792,.9704;.7032,-2.1806,.1055;1.0308,-2.6383,.885;-1.8487,1.3783,-.0486;-1.9295,.3964,-.0308;-2.395,1.6825,-.7784; 2.0614561 2.0488666 1.0486232 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= 9.24D-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 -382.366845351424 -382.366845351 1 3.811496778095e+02 -1.312567488922e+03 3.451695422320e+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. PT36.300S Sat Apr 22 01:33:12 2023 -19.12477 -19.12353 -19.12331 -19.12308 -19.12230 -1.02566 -1.01670 -1.01580 -1.00094 -1.00002 -0.54498 -0.54008 -0.53800 -0.53413 -0.53252 -0.43313 -0.43038 -0.38880 -0.38663 -0.35898 -0.32628 -0.32204 -0.32106 -0.32037 -0.31506 0.00575 0.03649 0.03853 0.06569 0.06745 0.11443 0.12270 0.12705 0.12922 0.14404 0.14982 0.16052 0.17316 0.18699 0.20373 0.20632 0.21192 0.22816 0.23603 0.24366 0.24921 0.27634 0.28231 0.29019 0.29496 0.29899 0.30895 0.33158 0.35012 0.37099 0.48658 0.48945 0.49488 0.50917 0.51160 0.56609 0.59180 0.59503 0.62647 0.63249 0.88999 0.93795 0.94663 0.95741 0.97093 0.98637 1.02614 1.02933 1.03237 1.03757 1.07319 1.07681 1.07732 1.08350 1.11734 1.23636 1.26003 1.26908 1.28798 1.29359 1.29726 1.30093 1.32554 1.35626 1.35976 1.36721 1.39391 1.41353 1.42609 1.45408 1.54275 1.58464 1.59851 1.61223 1.62008 1.70093 1.74879 1.76208 1.77729 1.80592 2.01779 2.02405 2.02705 2.02762 2.03306 2.30682 2.30942 2.31490 2.31638 2.32541 2.46220 2.48952 2.49299 2.50088 2.50829 2.67785 2.68317 2.69976 2.73335 2.73819 3.10238 3.10869 3.11244 3.11657 3.12210 3.13667 3.14053 3.17796 3.18514 3.20361 3.29701 3.30690 3.31241 3.31419 3.32170 3.65173 3.68817 3.70622 3.72508 3.74741 3.88246 3.88859 3.89467 3.90769 3.91137 4.95061 4.97086 4.97503 4.97741 4.98768 5.37697 5.38161 5.38785 5.39382 5.40521 5.65013 5.65629 5.65971 5.67025 5.67580 49.85580 49.85922 49.90834 49.91059 49.92338 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 -0.703519 0.430319 0.269912 0.428464 -0.701461 0.431653 -0.699936 0.432429 0.269049 0.268239 -0.693804 0.266267 -0.701004 0.436066 0.267324 0.00000 -0.2061 -0.0746 -0.9564 0.9812 -29.4995 -29.8363 -30.0600 0.5866 4.7725 -0.2033 0.2991 -0.0377 -0.2614 0.5866 4.7725 -0.2033 -6.1424 -2.9143 -0.2938 -4.9489 -1.9850 -26.8316 4.5903 2.1265 14.6571 -0.9145 -525.9981 -534.6126 -39.7246 7.6033 5.2608 5.0898 3.3350 2.8365 0.0400 -162.4771 -83.6103 -80.6676 -5.3490 45.7943 -1.9397 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BOHRIO LAMSABHI 22-Apr-2023 0 Wavefunction 5H2O-solo/ CONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668454 RMSD=9.309e-10 Dipole=-0.3440084,-0.011907,-0.1747232 Quadrupole=2.1994423,-1.3670712,-0.8323711,-2.4857854,-0.1500019,-1.7163112 PG=C01 [X(H10O5)] 0 -1.2769872592 1.0770037652 1.4908533772 0 -1.0316788732 0.1224937388 1.5395251844 0 -2.2071235354 1.1269882223 1.726414749 0 -0.1043891461 -1.7738945285 0.6799868516 0 0.8099210099 -2.0429559521 -0.7526390218 0 1.0919734044 -1.1934377079 -1.1677833779 0 1.478227256 0.3521958406 -1.8137130723 0 0.9172676992 1.066216619 -1.4282902247 0 0.4594828531 -2.5864633479 -1.4636774472 0 2.3845856464 0.6681775159 -1.7610691947 0 -0.5837937373 -1.5382414548 1.5094000731 0 -0.0468999078 -1.8812140927 2.2294079879 0 -0.0802107204 2.2369619709 -0.6577876308 0 -0.5516667784 1.8807092908 0.130812487 0 -0.7358158251 2.7142266033 -1.1734003 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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:-1.277,1.077,1.4909;-1.0317,.1225,1.5395;-2.2071,1.127,1.7264;-.1044,-1.7739,.68;.8099,-2.043,-.7526;1.092,-1.1934,-1.1678;1.4782,.3522,-1.8137;.9173,1.0662,-1.4283;.4595,-2.5865,-1.4637;2.3846,.6682,-1.7611;-.5838,-1.5382,1.5094;-.0469,-1.8812,2.2294;-.0802,2.237,-.6578;-.5517,1.8807,.1308;-.7358,2.7142,-1.1734; 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/ CONF20 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 25 203.8909197289 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) -0.0094962000 0.000000 0.986729 0.000000 0.960802 1.557436 0.000000 3.187493 2.279246 3.732509 0.000000 4.372939 3.651668 5.029594 1.720690 0.000000 4.223178 3.683897 4.964353 2.276504 0.986701 0.000000 4.363108 4.194830 5.168619 3.639158 2.703565 1.719128 0.000000 3.651886 3.673817 4.440459 3.681691 3.183549 2.281321 0.986434 0.000000 5.016530 4.310596 5.574693 2.360830 0.961136 1.558242 3.129869 3.681425 0.000000 4.914189 4.781481 5.784189 4.256462 3.293440 2.342743 0.961302 1.556342 3.793040 0.000000 2.705618 1.720334 3.128217 0.986553 2.704440 3.177168 4.343819 4.203143 3.320600 4.937158 0.000000 3.287800 2.336787 3.737492 1.554197 3.106913 3.648421 4.864253 4.795386 3.793769 5.323103 0.961403 0.000000 2.719271 3.194441 3.382340 4.228143 4.372531 3.660841 2.705039 1.720256 4.919976 3.123065 4.382061 5.029551 0.000000 1.738316 2.303520 2.419624 3.722604 4.246123 3.719984 3.199688 2.291717 4.849789 3.697435 3.686565 4.337160 0.985432 0.000000 3.173580 3.763586 3.618425 4.896629 5.019674 4.314010 3.300178 2.348104 5.441536 3.777377 5.030309 5.759495 0.960966 1.558728 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:-1.8674,-1.3396,.0342;-.9431,-1.6824,.0785;-2.3437,-1.9288,-.5566;1.3182,-1.4231,-.0403;2.2934,-.0143,-.1982;1.7675,.8086,-.0571;.7315,2.1627,.1626;-.2205,1.9196,.0754;2.8172,.1338,-.9904;.8014,2.6792,.9704;.7032,-2.1806,.1055;1.0308,-2.6383,.885;-1.8487,1.3783,-.0486;-1.9295,.3964,-.0308;-2.395,1.6825,-.7784; 2.0614561 2.0488666 1.0486232 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= 9.24D-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 -382.366845351424 -382.366845351 1 3.811496778095e+02 -1.312567488922e+03 3.451695422320e+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 7.7113 160.78 0.0276 0.000 25 26 0.66337 25 27 -0.19133 -382.083459042 2 Singlet-A 7.8972 157.00 0.0357 0.000 23 26 0.16970 23 28 -0.11091 24 26 0.62316 24 27 0.12424 24 28 -0.12191 3 Singlet-A 7.9086 156.77 0.0701 0.000 22 28 0.11948 23 26 0.63610 23 27 0.10443 23 28 0.10360 24 26 -0.16441 24 28 -0.10303 4 Singlet-A 7.9185 156.58 0.0407 0.000 22 26 0.64600 22 27 0.15331 23 28 0.11859 24 26 0.10149 24 27 0.10241 5 Singlet-A 8.0123 154.74 0.1100 0.000 21 26 0.63108 21 27 -0.17212 25 28 0.17786 25 30 -0.10726 6 Singlet-A 8.6407 143.49 0.0019 0.000 21 30 0.13590 25 26 0.22772 25 27 0.61261 25 28 0.14157 7 Singlet-A 8.6869 142.73 0.0042 0.000 20 26 0.25906 21 26 -0.20103 21 27 -0.17833 22 27 -0.10593 23 27 0.11059 23 28 -0.12248 25 27 -0.10730 25 28 0.46913 25 30 -0.17891 8 Singlet-A 8.7578 141.57 0.0041 0.000 22 26 -0.15323 22 27 0.29874 22 29 -0.15151 23 27 -0.19701 23 29 0.10474 24 26 -0.18897 24 27 0.43785 24 29 -0.14002 25 28 0.15231 9 Singlet-A 8.7652 141.45 0.0055 0.000 20 26 -0.10373 21 26 -0.15327 22 26 -0.10609 22 27 0.14061 23 27 -0.19274 23 28 0.28697 23 30 0.10715 24 26 0.15311 24 27 -0.24734 24 28 0.31802 24 29 -0.10607 24 30 0.14546 25 28 0.21399 25 30 -0.10208 10 Singlet-A 8.7951 140.97 0.0043 0.000 22 26 -0.11091 22 28 0.33039 22 29 0.14630 23 26 -0.22201 23 27 0.19640 23 28 0.36267 23 29 0.19525 24 28 -0.25002 11 Singlet-A 8.9157 139.06 0.0051 0.000 20 26 0.29347 22 27 0.22526 22 28 -0.17392 23 27 0.42993 23 28 0.16182 24 27 0.16021 24 28 0.20100 25 28 -0.12306 12 Singlet-A 8.9355 138.75 0.0224 0.000 20 26 0.14633 21 27 -0.29824 22 27 0.36562 23 27 -0.12327 24 27 -0.28720 24 28 -0.25667 25 28 -0.21050 13 Singlet-A 8.9534 138.48 0.0054 0.000 20 26 -0.13722 21 27 0.34878 22 27 0.32846 23 27 0.23353 23 28 -0.26254 24 27 -0.22863 25 28 0.19583 14 Singlet-A 8.9760 138.13 0.0036 0.000 20 26 -0.16340 21 27 -0.28313 22 28 0.36472 23 27 0.19056 23 28 -0.22078 24 28 0.34994 15 Singlet-A 9.0263 137.36 0.0128 0.000 20 26 0.39224 21 27 0.18927 21 28 -0.28767 22 28 0.35796 23 27 -0.18087 24 28 0.12275 16 Singlet-A 9.0754 136.62 0.0082 0.000 20 26 0.29196 21 27 0.10194 21 28 0.57297 21 30 -0.11270 25 27 0.12326 17 Singlet-A 9.4626 131.03 0.0152 0.000 20 27 0.12804 21 27 -0.24659 21 28 -0.10108 24 29 0.12037 25 28 0.15955 25 29 0.16583 25 30 0.54536 18 Singlet-A 9.4992 130.52 0.0022 0.000 22 27 0.18499 22 29 0.25304 22 30 -0.11609 23 27 -0.10291 23 29 -0.27784 24 27 0.13921 24 29 0.41653 24 30 -0.18339 25 30 -0.15715 19 Singlet-A 9.5227 130.20 0.0152 0.000 19 26 0.13461 20 28 -0.12867 22 28 -0.19140 22 29 0.32547 22 30 0.10936 23 28 -0.13824 23 29 0.44266 24 28 0.14489 24 30 -0.20256 20 Singlet-A 9.5488 129.84 0.0023 0.000 22 29 0.39280 22 30 -0.19409 23 28 -0.20020 23 30 0.30500 24 27 0.13954 24 28 -0.10261 24 29 -0.15884 24 30 0.28450 25 29 0.10546 PT1656.200S Sat Apr 22 01:40:08 2023 -19.12477 -19.12353 -19.12331 -19.12308 -19.12230 -1.02566 -1.01670 -1.01580 -1.00094 -1.00002 -0.54498 -0.54008 -0.53800 -0.53413 -0.53252 -0.43313 -0.43038 -0.38880 -0.38663 -0.35898 -0.32628 -0.32204 -0.32106 -0.32037 -0.31506 0.00575 0.03649 0.03853 0.06569 0.06745 0.11443 0.12270 0.12705 0.12922 0.14404 0.14982 0.16052 0.17316 0.18699 0.20373 0.20632 0.21192 0.22816 0.23603 0.24366 0.24921 0.27634 0.28231 0.29019 0.29496 0.29899 0.30895 0.33158 0.35012 0.37099 0.48658 0.48945 0.49488 0.50917 0.51160 0.56609 0.59180 0.59503 0.62647 0.63249 0.88999 0.93795 0.94663 0.95741 0.97093 0.98637 1.02614 1.02933 1.03237 1.03757 1.07319 1.07681 1.07732 1.08350 1.11734 1.23636 1.26003 1.26908 1.28798 1.29359 1.29726 1.30093 1.32554 1.35626 1.35976 1.36721 1.39391 1.41353 1.42609 1.45408 1.54275 1.58464 1.59851 1.61223 1.62008 1.70093 1.74879 1.76208 1.77729 1.80592 2.01779 2.02405 2.02705 2.02762 2.03306 2.30682 2.30942 2.31490 2.31638 2.32541 2.46220 2.48952 2.49299 2.50088 2.50829 2.67785 2.68317 2.69976 2.73335 2.73819 3.10238 3.10869 3.11244 3.11657 3.12210 3.13667 3.14053 3.17796 3.18514 3.20361 3.29701 3.30690 3.31241 3.31419 3.32170 3.65173 3.68817 3.70622 3.72508 3.74741 3.88246 3.88859 3.89467 3.90769 3.91137 4.95061 4.97086 4.97503 4.97741 4.98768 5.37697 5.38161 5.38785 5.39382 5.40521 5.65013 5.65629 5.65971 5.67025 5.67580 49.85580 49.85922 49.90834 49.91059 49.92338 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 -0.703519 0.430319 0.269912 0.428464 -0.701461 0.431653 -0.699936 0.432429 0.269049 0.268239 -0.693804 0.266267 -0.701004 0.436066 0.267324 0.00000 -0.2061 -0.0746 -0.9564 0.9812 -29.4995 -29.8363 -30.0600 0.5866 4.7725 -0.2033 0.2991 -0.0377 -0.2614 0.5866 4.7725 -0.2033 -6.1424 -2.9143 -0.2938 -4.9489 -1.9850 -26.8316 4.5903 2.1265 14.6571 -0.9145 -525.9981 -534.6126 -39.7246 7.6033 5.2608 5.0898 3.3350 2.8365 0.0400 -162.4771 -83.6103 -80.6676 -5.3490 45.7943 -1.9397 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BOHRIO LAMSABHI 22-Apr-2023 0 Electronic spectrum 5H2O-solo/ CONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668454 RMSD=9.309e-10 PG=C01 [X(H10O5)] 0 -1.2769872592 1.0770037652 1.4908533772 0 -1.0316788732 0.1224937388 1.5395251844 0 -2.2071235354 1.1269882223 1.726414749 0 -0.1043891461 -1.7738945285 0.6799868516 0 0.8099210099 -2.0429559521 -0.7526390218 0 1.0919734044 -1.1934377079 -1.1677833779 0 1.478227256 0.3521958406 -1.8137130723 0 0.9172676992 1.066216619 -1.4282902247 0 0.4594828531 -2.5864633479 -1.4636774472 0 2.3845856464 0.6681775159 -1.7610691947 0 -0.5837937373 -1.5382414548 1.5094000731 0 -0.0468999078 -1.8812140927 2.2294079879 0 -0.0802107204 2.2369619709 -0.6577876308 0 -0.5516667784 1.8807092908 0.130812487 0 -0.7358158251 2.7142266033 -1.1734003 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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:-1.277,1.077,1.4909;-1.0317,.1225,1.5395;-2.2071,1.127,1.7264;-.1044,-1.7739,.68;.8099,-2.043,-.7526;1.092,-1.1934,-1.1678;1.4782,.3522,-1.8137;.9173,1.0662,-1.4283;.4595,-2.5865,-1.4637;2.3846,.6682,-1.7611;-.5838,-1.5382,1.5094;-.0469,-1.8812,2.2294;-.0802,2.237,-.6578;-.5517,1.8807,.1308;-.7358,2.7142,-1.1734; 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/ CONF20 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 25 203.8909197289 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) -0.0094962000 0.000000 0.986729 0.000000 0.960802 1.557436 0.000000 3.187493 2.279246 3.732509 0.000000 4.372939 3.651668 5.029594 1.720690 0.000000 4.223178 3.683897 4.964353 2.276504 0.986701 0.000000 4.363108 4.194830 5.168619 3.639158 2.703565 1.719128 0.000000 3.651886 3.673817 4.440459 3.681691 3.183549 2.281321 0.986434 0.000000 5.016530 4.310596 5.574693 2.360830 0.961136 1.558242 3.129869 3.681425 0.000000 4.914189 4.781481 5.784189 4.256462 3.293440 2.342743 0.961302 1.556342 3.793040 0.000000 2.705618 1.720334 3.128217 0.986553 2.704440 3.177168 4.343819 4.203143 3.320600 4.937158 0.000000 3.287800 2.336787 3.737492 1.554197 3.106913 3.648421 4.864253 4.795386 3.793769 5.323103 0.961403 0.000000 2.719271 3.194441 3.382340 4.228143 4.372531 3.660841 2.705039 1.720256 4.919976 3.123065 4.382061 5.029551 0.000000 1.738316 2.303520 2.419624 3.722604 4.246123 3.719984 3.199688 2.291717 4.849789 3.697435 3.686565 4.337160 0.985432 0.000000 3.173580 3.763586 3.618425 4.896629 5.019674 4.314010 3.300178 2.348104 5.441536 3.777377 5.030309 5.759495 0.960966 1.558728 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:-1.8674,-1.3396,.0342;-.9431,-1.6824,.0785;-2.3437,-1.9288,-.5566;1.3182,-1.4231,-.0403;2.2934,-.0143,-.1982;1.7675,.8086,-.0571;.7315,2.1627,.1626;-.2205,1.9196,.0754;2.8172,.1338,-.9904;.8014,2.6792,.9704;.7032,-2.1806,.1055;1.0308,-2.6383,.885;-1.8487,1.3783,-.0486;-1.9295,.3964,-.0308;-2.395,1.6825,-.7784; 2.0614561 2.0488666 1.0486232 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 -382.370952676657 -382.382449990252 -0.011497313595 -382.382517688269 -0.000067698017 -382.382551796538 -0.000034108269 -382.382561897308 -0.000010100770 -382.382561956666 -0.000000059358 -382.382561958728 -0.000000002062 -382.382561959653 -0.000000000925 -382.382561959703 -0.000000000050 -382.382561960 9 3.811081286294e+02 -1.312600453274e+03 3.452283391555e+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. PT367.400S Sat Apr 22 01:41:57 2023 -19.12416 -19.12295 -19.12266 -19.12246 -19.12160 -1.02395 -1.01496 -1.01401 -0.99909 -0.99815 -0.54310 -0.53820 -0.53612 -0.53238 -0.53070 -0.43284 -0.43004 -0.38874 -0.38657 -0.35935 -0.32617 -0.32186 -0.32114 -0.32045 -0.31519 0.00472 0.03534 0.03739 0.06431 0.06650 0.11413 0.12334 0.12676 0.12868 0.14264 0.14863 0.15943 0.17183 0.18582 0.20081 0.20396 0.20688 0.22551 0.23461 0.24189 0.24734 0.26904 0.27466 0.28798 0.29205 0.29563 0.30347 0.32440 0.34423 0.36312 0.46515 0.47212 0.47570 0.48988 0.49276 0.52465 0.55901 0.56111 0.57511 0.58724 0.58812 0.60621 0.61503 0.63786 0.66101 0.69587 0.69999 0.71450 0.76730 0.77988 0.79027 0.80269 0.81256 0.82013 0.83656 0.84801 0.85216 0.86787 0.86902 0.89030 0.91282 0.93231 0.94114 0.94478 0.95497 1.00187 1.01374 1.02832 1.03439 1.05359 1.07864 1.08713 1.10054 1.11701 1.12234 1.13156 1.13436 1.14585 1.14999 1.15850 1.18214 1.19108 1.19526 1.20501 1.24929 1.26787 1.28115 1.29591 1.30708 1.33255 1.36148 1.38501 1.44106 1.47770 1.48550 1.49669 1.52018 1.55940 1.56642 1.57890 1.59031 1.60472 1.65100 1.67550 1.70502 1.75914 1.80676 1.86826 1.88430 1.89519 2.16714 2.17513 2.18702 2.20779 2.21329 2.67834 2.69740 2.70349 2.72667 2.74997 2.76597 2.77167 2.83172 2.83831 2.87702 3.02876 3.11126 3.13206 3.14143 3.15135 3.16341 3.16457 3.20535 3.28490 3.29078 3.31387 3.32710 3.32986 3.33696 3.35510 3.38768 3.40927 3.41785 3.42260 3.43063 3.51552 3.51609 3.53380 3.53925 3.54921 3.75837 3.77041 3.79360 3.79895 3.82645 3.98142 3.99212 3.99666 4.01393 4.01780 4.12160 4.14827 4.18707 4.21271 4.25660 4.27599 4.28200 4.30503 4.31744 4.35181 4.63179 4.63980 4.64741 4.64953 4.65428 4.81216 4.82329 4.84393 4.84532 4.87819 5.08343 5.08818 5.10263 5.11035 5.11230 5.12220 5.14735 5.17530 5.19144 5.20041 5.25231 5.25680 5.26523 5.26826 5.27835 5.38084 5.38844 5.39094 5.41811 5.42893 5.46562 5.48100 5.48589 5.50120 5.50719 5.54533 5.57836 5.58239 5.58688 5.59166 5.59647 5.61909 5.62897 5.70332 5.70588 5.78201 5.78422 5.79822 5.85727 5.86812 6.92343 6.93118 6.97552 6.99134 7.00284 7.00405 7.00833 7.04751 7.06286 7.09029 14.36721 14.37188 14.37495 14.37933 14.38081 14.39280 14.40595 14.40964 14.41971 14.42416 14.43679 14.43904 14.44679 14.45266 14.46824 14.65345 14.65630 14.65757 14.66422 14.66989 15.06361 15.06560 15.06735 15.06947 15.07808 49.99000 49.99943 50.01273 50.01702 50.01897 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 -0.698134 0.475335 0.225486 0.478598 -0.710757 0.480824 -0.712239 0.481387 0.229974 0.231016 -0.709957 0.231225 -0.695224 0.466379 0.226085 0.00000 -0.1912 -0.0621 -0.8774 0.9002 -29.2676 -29.5903 -29.9622 0.5459 4.4917 -0.1801 0.3391 0.0164 -0.3555 0.5459 4.4917 -0.1801 -5.8698 -2.7990 -0.2378 -4.7428 -1.8967 -25.6687 4.4542 2.0922 14.0376 -0.9650 -524.2179 -532.3234 -39.3051 7.2897 4.6022 4.9806 3.5454 2.6132 0.0181 -162.2255 -83.1528 -80.2800 -5.3009 44.4689 -1.9604 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BOHRIO LAMSABHI 22-Apr-2023 0 Single Point 5H2O-solo/ CONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.382562 RMSD=3.467e-09 Dipole=-0.3148077,-0.0090932,-0.1619865 Quadrupole=2.0383911,-1.2440489,-0.7943422,-2.3541105,-0.1976706,-1.629061 PG=C01 [X(H10O5)] 0 -1.2769872592 1.0770037652 1.4908533772 0 -1.0316788732 0.1224937388 1.5395251844 0 -2.2071235354 1.1269882223 1.726414749 0 -0.1043891461 -1.7738945285 0.6799868516 0 0.8099210099 -2.0429559521 -0.7526390218 0 1.0919734044 -1.1934377079 -1.1677833779 0 1.478227256 0.3521958406 -1.8137130723 0 0.9172676992 1.066216619 -1.4282902247 0 0.4594828531 -2.5864633479 -1.4636774472 0 2.3845856464 0.6681775159 -1.7610691947 0 -0.5837937373 -1.5382414548 1.5094000731 0 -0.0468999078 -1.8812140927 2.2294079879 0 -0.0802107204 2.2369619709 -0.6577876308 0 -0.5516667784 1.8807092908 0.130812487 0 -0.7358158251 2.7142266033 -1.1734003