Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF25 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:1.3335,1.8778,-.2446;2.0317,2.1717,.3428;1.5743,.9514,-.492;-1.5721,2.4598,.4988;-.2164,-2.1362,-.47;-.8646,-1.6122,.0622;1.968,-.6379,-.8055;1.1889,-1.2314,-.6752;-.6867,-2.3858,-1.2661;2.2803,-.8037,-1.6953;-1.0257,1.8369,.9803;-.1386,1.8709,.5447;-1.9534,-.654,.8846;-1.6372,.2823,.915;-2.0457,-.9232,1.7997; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070871/Gau-105800.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070871/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF25/ #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/ CONF25 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 4 5 5 5 6 7 7 11 11 13 13 2 3 12 7 11 6 8 9 13 8 10 12 14 14 15 0.9585 0.9886 1.6704 1.6671 0.9583 0.9889 1.6839 0.9578 1.6673 0.9881 0.9575 0.9889 1.6717 0.9887 0.9583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 6 6 8 3 3 8 4 4 12 6 6 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 12 12 8 9 9 8 10 10 12 14 14 14 15 15 105.2638 110.7119 109.2067 109.1379 105.277 116.6515 111.2009 114.639 106.0115 105.5364 112.1037 110.0515 110.5192 111.8683 105.5199 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 1 11 1 5 5 1 11 3 6 8 12 14 3 6 8 12 14 7 13 7 11 13 7 13 7 11 13 13 1 4 5 7 13 1 4 5 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.0738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.5624 175.7858 177.8475 177.6595 183.1798 177.2941 181.6524 181.6038 178.3702 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 12 12 2 2 3 3 6 6 9 9 8 8 9 9 4 4 12 12 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 7 7 7 7 11 11 11 11 7 7 7 7 13 13 13 13 13 13 13 13 8 10 8 10 4 14 4 14 3 10 3 10 14 15 14 15 6 15 6 15 130.6547 -108.5447 12.9397 133.7404 118.3975 -121.2791 -126.0571 -5.7337 -17.9088 -141.9192 100.0088 -24.0016 12.4474 -105.0101 -112.2872 130.2554 115.1569 -124.6373 -2.0245 118.1814 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 260 175 207.3897183355 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= 6.91D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 24 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00086 0.00337 0.00367 0.00577 0.01109 0.01305 0.01618 0.01683 0.01860 0.01966 0.02107 0.02265 0.02719 0.03397 0.03611 0.05908 0.06527 0.07206 0.07804 0.07918 0.08778 0.09050 0.09362 0.10293 0.11685 0.12198 0.14144 0.16070 0.48233 0.48423 0.49286 0.49711 0.49982 0.55854 0.55922 0.56014 0.56239 0.58426 -3.16617424e-08 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 1.81662 1.86409 3.24767 3.25143 1.81629 1.86454 3.28398 1.81565 3.25248 1.86222 1.81598 1.86469 3.25012 1.86444 1.81678 1.85146 2.07935 1.95579 1.96612 1.85435 2.18129 1.96977 2.08445 1.85715 1.85456 2.10623 1.94949 1.95242 2.06652 1.84795 3.06992 3.07686 3.03136 3.05798 3.06255 3.15535 3.12156 3.09910 3.15774 3.09382 2.05499 -2.03595 -0.22200 1.97025 2.11143 -1.86371 -2.01073 0.29732 0.06331 -2.24067 2.33950 0.03553 0.13022 -2.01623 -2.30241 1.83432 1.93304 -2.10509 -0.25726 1.98780 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 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 -0.00001 -0.00001 -0.00012 -0.00012 -0.00000 -0.00003 -0.00007 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00015 0.00001 -0.00001 0.00001 -0.00014 -0.00011 0.00014 0.00003 0.00001 0.00006 -0.00021 -0.00008 -0.00001 -0.00028 0.00018 -0.00011 0.00012 -0.00001 0.00023 0.00002 -0.00034 -0.00025 0.00004 -0.00015 -0.00008 0.00012 0.00004 0.00001 -0.00077 -0.00103 -0.00060 -0.00086 0.00084 0.00053 0.00058 0.00027 0.00034 0.00078 0.00047 0.00091 -0.00004 -0.00005 -0.00020 -0.00020 -0.00029 -0.00020 -0.00020 -0.00011 -0.00000 -0.00000 0.00007 0.00005 -0.00000 -0.00002 0.00007 -0.00000 0.00009 -0.00001 0.00000 -0.00000 0.00006 -0.00001 -0.00000 -0.00003 -0.00008 -0.00018 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00003 -0.00003 -0.00015 0.00004 -0.00012 0.00017 -0.00003 -0.00005 -0.00013 0.00020 0.00013 0.00017 0.00010 -0.00035 0.00014 0.00016 0.00002 -0.00020 -0.00024 0.00009 0.00006 0.00031 0.00009 0.00009 -0.00013 -0.00018 -0.00016 -0.00011 -0.00009 -0.00020 -0.00024 -0.00011 -0.00014 0.00016 0.00032 0.00027 0.00043 -0.00001 -0.00001 -0.00006 -0.00008 -0.00001 -0.00005 -0.00000 -0.00002 0.00005 -0.00002 -0.00001 0.00001 -0.00009 -0.00000 -0.00002 -0.00002 -0.00022 -0.00029 0.00015 0.00003 0.00005 0.00005 -0.00020 -0.00011 -0.00004 -0.00043 0.00022 -0.00023 0.00030 -0.00004 0.00018 -0.00011 -0.00013 -0.00012 0.00021 -0.00005 -0.00043 0.00027 0.00020 0.00003 -0.00098 -0.00127 -0.00051 -0.00080 0.00115 0.00062 0.00067 0.00014 0.00016 0.00062 0.00036 0.00082 -0.00025 -0.00029 -0.00030 -0.00034 -0.00012 0.00012 0.00007 0.00032 1.81661 1.86408 3.24761 3.25135 1.81628 1.86450 3.28398 1.81563 3.25253 1.86220 1.81597 1.86470 3.25003 1.86444 1.81676 1.85144 2.07913 1.95550 1.96626 1.85438 2.18133 1.96982 2.08424 1.85704 1.85452 2.10580 1.94971 1.95219 2.06681 1.84790 3.07010 3.07675 3.03122 3.05787 3.06276 3.15530 3.12113 3.09936 3.15793 3.09385 2.05401 -2.03721 -0.22251 1.96945 2.11258 -1.86309 -2.01006 0.29746 0.06347 -2.24004 2.33986 0.03635 0.12997 -2.01652 -2.30271 1.83398 1.93292 -2.10497 -0.25719 1.98811 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000005 0.001649 0.000434 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.562181e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 4 5 5 5 6 7 7 11 11 13 13 2 3 12 7 11 6 8 9 13 8 10 12 14 14 15 0.9613 0.9864 1.7186 1.7206 0.9611 0.9867 1.7378 0.9608 1.7211 0.9854 0.961 0.9868 1.7199 0.9866 0.9614 -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 6 6 8 3 3 8 4 4 12 6 6 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 12 12 8 9 9 8 10 10 12 14 14 14 15 15 106.0806 119.1382 112.0585 112.6503 106.2464 124.9786 112.8594 119.4301 106.4071 106.2585 120.6783 111.6975 111.8656 118.4028 105.8795 -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 1 11 1 5 5 1 3 6 8 12 14 3 6 8 12 7 13 7 11 13 7 13 7 11 13 1 4 5 7 13 1 4 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 175.8935 -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 = 0.0 176.291 173.684 175.2095 175.4714 180.7881 178.8524 177.5651 180.9249 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 12 12 2 2 3 3 6 6 9 9 8 8 9 9 4 4 12 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 7 7 7 7 11 11 11 11 7 7 7 7 13 13 13 13 13 13 13 8 10 8 10 4 14 4 14 3 10 3 10 14 15 14 15 6 15 6 117.742 -116.6511 -12.7196 112.8872 120.9758 -106.7828 -115.2062 17.0352 3.6272 -128.3807 134.0438 2.0358 7.4609 -115.5217 -131.9185 105.0989 110.7551 -120.6126 -14.7399 -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) -0.0099467881 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:1.3335,1.8778,-.2446;2.0317,2.1717,.3428;1.5743,.9514,-.492;-1.5721,2.4598,.4988;-.2164,-2.1362,-.47;-.8646,-1.6122,.0622;1.968,-.6379,-.8055;1.1889,-1.2314,-.6752;-.6867,-2.3858,-1.2661;2.2803,-.8037,-1.6953;-1.0258,1.8369,.9803;-.1386,1.8709,.5447;-1.9534,-.654,.8846;-1.6372,.2823,.915;-2.0457,-.9232,1.7997; 0.000000 0.958494 0.000000 0.988641 1.547599 0.000000 3.055173 3.618654 3.627215 0.000000 4.308722 4.926645 3.569321 4.888693 0.000000 4.135877 4.773277 3.581459 4.155921 0.988937 0.000000 2.654404 3.035822 1.667062 4.881487 2.669987 3.118560 0.000000 3.142213 3.650671 2.224117 4.756678 1.683874 2.214791 0.988055 0.000000 4.827314 5.545117 4.104640 5.232384 0.957779 1.547409 3.211644 2.280271 0.000000 3.192408 3.615015 2.242059 5.505053 3.083924 3.692282 0.957502 1.554017 3.389798 0.000000 2.658593 3.141076 3.116375 0.958281 4.306222 3.572758 4.275032 4.130303 4.794971 5.006152 0.000000 1.670408 2.200335 2.203234 1.550417 4.134262 3.590432 3.543269 3.588101 4.658147 4.245274 0.988865 0.000000 4.299838 4.915115 4.112966 3.160629 2.654994 1.667307 4.270089 3.555273 3.037920 4.960108 2.659694 3.127880 0.000000 3.565809 4.166207 3.569383 2.217778 3.128265 2.216580 4.099257 3.578611 3.574794 4.831135 1.671718 2.214967 0.988744 0.000000 4.841902 5.322225 4.676569 3.655295 3.157397 2.211011 4.793562 4.084415 3.658530 5.562745 3.054496 3.608171 0.958317 1.550179 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:2.1683,.6335,.1146;2.7354,.8393,-.6302;1.3975,1.2471,.0323;1.6115,-2.2937,.7895;-2.1384,.7627,.0855;-1.8834,-.1888,-.0021;.0726,2.2321,-.199;-.77,1.7222,-.1198;-2.5857,.8273,.9299;.0015,2.9578,.4217;1.2709,-1.8666,.0022;1.6266,-.9442,.0264;-1.3863,-1.7789,-.0691;-.4003,-1.836,-.0239;-1.6295,-2.1942,-.8978; 2.1509752 2.1281251 1.0878255 -19.12600 -19.12484 -19.12466 -19.12446 -19.12351 -1.03211 -1.02137 -1.02065 -1.00272 -1.00180 -0.54660 -0.54107 -0.53938 -0.53880 -0.53630 -0.43757 -0.43542 -0.39334 -0.38979 -0.36315 -0.32863 -0.32414 -0.32322 -0.32294 -0.31680 0.00324 0.03542 0.03843 0.06669 0.06875 0.11060 0.12097 0.12905 0.13126 0.14546 0.15191 0.16532 0.17161 0.18033 0.19624 0.20192 0.21903 0.22866 0.23408 0.24309 0.25005 0.27328 0.28611 0.30087 0.30282 0.30647 0.32718 0.34195 0.36681 0.38365 0.47402 0.48600 0.48912 0.51046 0.52022 0.57433 0.58038 0.58191 0.63476 0.63910 0.87918 0.92896 0.93695 0.95747 0.95805 0.97890 1.02319 1.02719 1.02986 1.03273 1.08549 1.08814 1.09751 1.09972 1.10890 1.20379 1.24219 1.26208 1.27702 1.29498 1.30380 1.30962 1.32516 1.37266 1.37794 1.39087 1.39276 1.41114 1.43486 1.45740 1.56679 1.59007 1.60539 1.62274 1.62979 1.68749 1.76166 1.77072 1.78030 1.81477 2.01194 2.02172 2.02466 2.02890 2.03918 2.28241 2.31667 2.31921 2.34146 2.34483 2.51708 2.52850 2.54871 2.56909 2.59728 2.68852 2.69725 2.72499 2.75752 2.76391 3.09336 3.10392 3.11304 3.11407 3.12846 3.13392 3.14798 3.17532 3.19024 3.20531 3.29798 3.30859 3.31447 3.32447 3.33802 3.62888 3.66377 3.71159 3.73196 3.76633 3.88736 3.89884 3.90466 3.91727 3.92401 4.95614 4.97588 4.98112 4.98836 5.00248 5.35965 5.36351 5.40634 5.40974 5.43325 5.66454 5.67541 5.67607 5.68062 5.68597 49.86243 49.86325 49.91786 49.91974 49.93607 1-A. 0.2402 0.3019 1.1063 1.1717 -31.9649 -29.6714 -31.2296 0.0676 -2.9688 3.7537 -1.0096 1.2839 -0.2743 0.0676 -2.9688 3.7537 7.3777 10.8798 1.2415 1.4535 -0.1378 -1.1056 -3.4302 -4.0996 12.4220 -19.8007 -527.1967 -481.8889 -38.6020 6.8263 -51.5303 -4.4632 33.5062 -3.1483 4.4252 -178.3930 -82.5126 -89.0587 0.7453 23.3841 -0.9790 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:1.457,1.8597,.0269;2.1633,2.0275,.657;1.6682,.9939,-.3961;-1.5754,2.5768,.3177;-.1499,-2.1721,-.4039;-.8316,-1.6578,.0904;1.9388,-.5649,-1.0722;1.2126,-1.2003,-.872;-.6311,-2.7639,-.9881;2.1197,-.6469,-2.0124;-1.1226,1.9039,.8334;-.1752,1.9367,.5594;-1.9677,-.6632,.9164;-1.7147,.2898,.8826;-2.155,-.8529,1.8401; 0.000000 0.961312 0.000000 0.986432 1.556435 0.000000 3.129498 3.794006 3.679044 0.000000 4.361529 4.910554 3.650936 5.010435 0.000000 4.196877 4.782444 3.676530 4.305370 0.986674 0.000000 2.705343 3.124325 1.720581 4.914381 2.718864 3.196972 0.000000 3.198655 3.696069 2.291032 4.842981 1.737806 2.305242 0.985443 0.000000 5.173787 5.785617 4.445075 5.578539 0.960801 1.557917 3.383307 2.420221 0.000000 3.298640 3.778924 2.347071 5.429098 3.172512 3.762149 0.960976 1.558700 3.619091 0.000000 2.703074 3.292987 3.182465 0.961138 4.369254 3.649899 4.370144 4.242344 5.034660 5.011757 0.000000 1.718593 2.342341 2.280337 1.558371 4.220288 3.683862 3.659133 3.716980 4.969777 4.307682 0.986753 0.000000 4.345631 4.936868 4.205762 3.318117 2.706372 1.721136 4.384611 3.688014 3.134833 5.028471 2.703839 3.178023 0.000000 3.640890 4.255537 3.684377 2.359795 3.188212 2.280479 4.230788 3.724012 3.741570 4.895022 1.719888 2.277402 0.986620 0.000000 4.867495 5.323999 4.798794 3.796964 3.285758 2.336829 5.032252 4.337894 3.738105 5.758288 3.111153 3.652650 0.961399 1.554597 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:.5986,2.2036,-.1668;.6368,2.7201,-.9767;-.3369,1.9036,-.0779;2.7977,.3044,.9955;-1.781,-1.4493,-.0364;-.8383,-1.7385,-.073;-1.9289,1.2641,.0523;-1.9485,.279,.0325;-2.2301,-2.0698,.5436;-2.4867,1.5319,.7875;2.2877,.1255,.2007;1.7135,.9151,.0573;.8362,-2.1351,-.1049;1.4046,-1.3412,.0364;1.1873,-2.5746,-.8846; 2.0605018 2.0500773 1.0489790 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 9.23D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 9.45107756e-02 1.18773165e-01 4.35271597e-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 -0.002190082 0.000814045 -0.000178786 0.003286950 0.001760985 0.001500024 0.001305772 -0.000874648 -0.000314356 -0.002029367 0.003300543 -0.001118556 0.002628869 -0.000213835 0.001413450 -0.001664140 0.000166202 0.000056466 0.000404637 0.001684729 0.002045648 -0.000415769 -0.001658057 -0.000234722 -0.002113204 -0.002074151 -0.002998628 0.002136668 -0.001333365 -0.003490770 -0.000807097 -0.001942147 0.001399970 0.000970364 0.001143954 -0.000985976 0.000216213 -0.001249407 -0.001766536 -0.000091438 0.001359761 0.001015403 -0.001638375 -0.000884609 0.003657370 0.003657370 0.001717560 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.366847428570 -382.366847746947 -0.000000318377 -382.366847748575 -0.000000001628 -382.366847750424 -0.000000001850 -382.366847750612 -0.000000000188 -382.366847750618 -0.000000000006 -382.366847751 6 3.811494489499e+02 -1.312581571003e+03 3.451774735421e+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) PT4639.500S Sat Apr 22 00:53:02 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 -0.688480 0.262036 0.429248 0.263967 -0.697523 0.433917 -0.703813 0.443528 0.261337 0.263973 -0.696287 0.429684 -0.702757 0.435953 0.265217 -0.00000 -19.12472 -19.12353 -19.12321 -19.12296 -19.12241 -1.02562 -1.01662 -1.01579 -1.00093 -0.99995 -0.54497 -0.54002 -0.53801 -0.53412 -0.53263 -0.43302 -0.43026 -0.38867 -0.38668 -0.35900 -0.32626 -0.32201 -0.32099 -0.32024 -0.31512 0.00577 0.03652 0.03850 0.06570 0.06739 0.11451 0.12284 0.12706 0.12923 0.14401 0.14968 0.16047 0.17323 0.18710 0.20379 0.20600 0.21198 0.22818 0.23625 0.24391 0.24950 0.27608 0.28234 0.29030 0.29519 0.29892 0.30921 0.33136 0.34976 0.37109 0.48638 0.48943 0.49522 0.50918 0.51194 0.56616 0.59187 0.59494 0.62651 0.63236 0.89005 0.93779 0.94673 0.95732 0.97103 0.98636 1.02611 1.02945 1.03240 1.03753 1.07330 1.07703 1.07753 1.08361 1.11733 1.23732 1.25996 1.26930 1.28802 1.29385 1.29716 1.30114 1.32601 1.35629 1.35969 1.36705 1.39362 1.41451 1.42584 1.45412 1.54169 1.58423 1.59839 1.61280 1.61930 1.70228 1.74862 1.76197 1.77828 1.80651 2.01746 2.02395 2.02694 2.02763 2.03294 2.30702 2.30916 2.31522 2.31653 2.32620 2.46126 2.49002 2.49330 2.50089 2.50747 2.67776 2.68338 2.70001 2.73360 2.73803 3.10285 3.10882 3.11242 3.11670 3.12223 3.13685 3.14025 3.17807 3.18477 3.20348 3.29683 3.30657 3.31242 3.31407 3.32156 3.65155 3.68828 3.70626 3.72542 3.74767 3.88257 3.88854 3.89479 3.90739 3.91148 4.95051 4.97092 4.97523 4.97769 4.98761 5.37697 5.38165 5.38802 5.39317 5.40495 5.65039 5.65647 5.65976 5.67038 5.67570 49.85578 49.85919 49.90845 49.91064 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 -0.700067 0.268325 0.432374 0.268930 -0.704468 0.430597 -0.700846 0.436259 0.270374 0.267197 -0.701483 0.431801 -0.694122 0.428944 0.266184 -0.00000 -8.61557826e-02 -4.36205548e-02 3.73251957e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2190 -0.1109 0.9487 0.9799 -29.5970 -29.7455 -30.0303 0.6939 -4.7679 -0.0412 0.1940 0.0454 -0.2394 0.6939 -4.7679 -0.0412 -6.0552 -4.2230 0.3026 -5.1271 -2.1173 26.4693 4.5122 2.5924 -14.4739 3.3583 -527.6790 -533.2250 -39.7781 6.4537 -6.7252 8.5281 -11.2168 -2.7908 -0.1815 -162.2457 -83.1827 -80.8988 10.6507 -44.2541 -2.2548 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668478 7.011E-9 6.539E-6 -1.8404957,-0.6432453,2.483741,1.6119724,-0.8182119,2.1463463 C01 [X(H10O5)] -0.1438348 -0.0069052 -0.3576401 0.000014950 0.000007012 -0.000007458 -0.000005677 -0.000002242 -0.000001905 -0.000013604 -0.000000170 0.000005733 -0.000003204 -0.000006810 -0.000000824 -0.000015560 0.000011736 -0.000007524 0.000013404 -0.000006748 -0.000003850 -0.000001641 0.000002284 0.000000428 0.000008038 -0.000001595 -0.000000410 0.000004649 0.000002215 0.000006857 -0.000003368 -0.000001163 0.000002994 0.000008141 -0.000000490 0.000003503 -0.000000501 -0.000000322 0.000003282 0.000000311 -0.000008108 0.000007809 -0.000000934 -0.000006148 -0.000002993 -0.000005005 0.000010548 -0.000005641 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:1.457,1.8597,.0269;2.1633,2.0275,.657;1.6682,.9939,-.3961;-1.5754,2.5768,.3177;-.1499,-2.1721,-.4039;-.8316,-1.6578,.0904;1.9388,-.5649,-1.0722;1.2126,-1.2003,-.872;-.6311,-2.7639,-.9881;2.1197,-.6469,-2.0124;-1.1226,1.9039,.8334;-.1752,1.9367,.5594;-1.9677,-.6632,.9164;-1.7147,.2898,.8826;-2.155,-.8529,1.8401; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF25 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:1.457,1.8597,.0269;2.1633,2.0275,.657;1.6682,.9939,-.3961;-1.5754,2.5768,.3177;-.1499,-2.1721,-.4039;-.8316,-1.6578,.0904;1.9388,-.5649,-1.0722;1.2126,-1.2003,-.872;-.6311,-2.7639,-.9881;2.1197,-.6469,-2.0124;-1.1226,1.9039,.8334;-.1752,1.9367,.5594;-1.9677,-.6632,.9164;-1.7147,.2898,.8826;-2.155,-.8529,1.8401; Optimization 5H2O-solo/ CONF25 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/CONF25/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 4 5 5 5 6 7 7 11 11 13 13 2 3 12 7 11 6 8 9 13 8 10 12 14 14 15 0.9613 0.9864 1.7186 1.7206 0.9611 0.9867 1.7378 0.9608 1.7211 0.9854 0.961 0.9868 1.7199 0.9866 0.9614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 6 6 8 3 3 8 4 4 12 6 6 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 12 12 8 9 9 8 10 10 12 14 14 14 15 15 106.0806 119.1382 112.0585 112.6503 106.2464 124.9786 112.8594 119.4301 106.4071 106.2585 120.6783 111.6975 111.8656 118.4028 105.8795 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 1 11 1 5 5 1 11 3 6 8 12 14 3 6 8 12 14 7 13 7 11 13 7 13 7 11 13 13 1 4 5 7 13 1 4 5 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.8935 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 176.291 173.684 175.2095 175.4714 180.7881 178.8524 177.5651 180.9249 177.2628 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 12 12 2 2 3 3 6 6 9 9 8 8 9 9 4 4 12 12 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 7 7 7 7 11 11 11 11 7 7 7 7 13 13 13 13 13 13 13 13 8 10 8 10 4 14 4 14 3 10 3 10 14 15 14 15 6 15 6 15 117.742 -116.6511 -12.7196 112.8872 120.9758 -106.7828 -115.2062 17.0352 3.6272 -128.3807 134.0438 2.0358 7.4609 -115.5217 -131.9185 105.0989 110.7551 -120.6126 -14.7399 113.8925 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 0.00061 0.00120 0.00166 0.00260 0.00320 0.00417 0.00776 0.00837 0.01029 0.01213 0.01467 0.01590 0.01683 0.01777 0.02021 0.02110 0.02212 0.02363 0.02374 0.02392 0.02534 0.02652 0.02708 0.06911 0.07186 0.07222 0.07347 0.07867 0.43980 0.44117 0.45149 0.45825 0.46157 0.54207 0.54245 0.54301 0.54341 0.54419 Angle between quadratic step and forces= 66.68 degrees. 1 2 0.00108465 0.00000090 0.00000071 0.00000018 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 1.81662 1.86409 3.24767 3.25143 1.81629 1.86454 3.28398 1.81565 3.25248 1.86222 1.81598 1.86469 3.25012 1.86444 1.81678 1.85146 2.07935 1.95579 1.96612 1.85435 2.18129 1.96977 2.08445 1.85715 1.85456 2.10623 1.94949 1.95242 2.06652 1.84795 3.06992 3.07686 3.03136 3.05798 3.06255 3.15535 3.12156 3.09910 3.15774 3.09382 2.05499 -2.03595 -0.22200 1.97025 2.11143 -1.86371 -2.01073 0.29732 0.06331 -2.24067 2.33950 0.03553 0.13022 -2.01623 -2.30241 1.83432 1.93304 -2.10509 -0.25726 1.98780 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00005 -0.00005 0.00000 -0.00006 -0.00009 -0.00002 0.00012 -0.00002 -0.00000 0.00001 -0.00005 0.00000 -0.00002 -0.00006 -0.00035 -0.00082 0.00059 0.00007 0.00056 0.00011 -0.00042 -0.00009 -0.00009 -0.00110 0.00067 -0.00071 0.00113 -0.00005 0.00048 -0.00032 -0.00014 0.00010 0.00046 0.00005 -0.00054 0.00034 0.00043 0.00014 -0.00025 -0.00057 0.00073 0.00042 0.00075 -0.00039 -0.00029 -0.00143 -0.00012 0.00057 0.00133 0.00201 -0.00118 -0.00145 -0.00238 -0.00265 0.00112 0.00220 0.00146 0.00255 -0.00000 0.00000 0.00005 -0.00005 0.00000 -0.00006 -0.00009 -0.00002 0.00012 -0.00002 -0.00000 0.00001 -0.00005 0.00000 -0.00002 -0.00006 -0.00035 -0.00082 0.00059 0.00007 0.00056 0.00011 -0.00042 -0.00009 -0.00009 -0.00110 0.00067 -0.00071 0.00113 -0.00005 0.00048 -0.00032 -0.00014 0.00010 0.00046 0.00005 -0.00054 0.00034 0.00043 0.00014 -0.00025 -0.00057 0.00073 0.00042 0.00075 -0.00039 -0.00029 -0.00143 -0.00012 0.00057 0.00133 0.00201 -0.00118 -0.00145 -0.00238 -0.00265 0.00112 0.00220 0.00146 0.00255 1.81661 1.86409 3.24772 3.25137 1.81629 1.86449 3.28389 1.81563 3.25260 1.86220 1.81598 1.86470 3.25007 1.86444 1.81677 1.85140 2.07901 1.95497 1.96671 1.85442 2.18185 1.96987 2.08403 1.85706 1.85447 2.10513 1.95016 1.95171 2.06765 1.84789 3.07040 3.07654 3.03122 3.05809 3.06302 3.15540 3.12102 3.09944 3.15816 3.09396 2.05473 -2.03652 -0.22127 1.97067 2.11217 -1.86410 -2.01102 0.29589 0.06319 -2.24010 2.34083 0.03755 0.12903 -2.01768 -2.30479 1.83168 1.93416 -2.10288 -0.25580 1.99035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000005 0.005246 0.001085 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.121672e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.8972958976 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) -0.0094951368 0.000000 0.961312 0.000000 0.986432 1.556435 0.000000 3.129498 3.794006 3.679044 0.000000 4.361529 4.910554 3.650936 5.010435 0.000000 4.196877 4.782444 3.676530 4.305370 0.986674 0.000000 2.705343 3.124325 1.720581 4.914381 2.718864 3.196972 0.000000 3.198655 3.696069 2.291032 4.842981 1.737806 2.305242 0.985443 0.000000 5.173787 5.785617 4.445075 5.578539 0.960801 1.557917 3.383307 2.420221 0.000000 3.298640 3.778924 2.347071 5.429098 3.172512 3.762149 0.960976 1.558700 3.619091 0.000000 2.703074 3.292987 3.182465 0.961138 4.369254 3.649899 4.370144 4.242344 5.034660 5.011757 0.000000 1.718593 2.342341 2.280337 1.558371 4.220288 3.683862 3.659133 3.716980 4.969777 4.307682 0.986753 0.000000 4.345631 4.936868 4.205762 3.318117 2.706372 1.721136 4.384611 3.688014 3.134833 5.028471 2.703839 3.178023 0.000000 3.640890 4.255537 3.684377 2.359795 3.188212 2.280479 4.230788 3.724012 3.741570 4.895022 1.719888 2.277402 0.986620 0.000000 4.867495 5.323999 4.798794 3.796964 3.285758 2.336829 5.032252 4.337894 3.738105 5.758288 3.111153 3.652650 0.961399 1.554597 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:.5986,2.2036,-.1668;.6368,2.7201,-.9767;-.3369,1.9036,-.0779;2.7977,.3044,.9955;-1.781,-1.4493,-.0364;-.8383,-1.7385,-.073;-1.9289,1.2641,.0523;-1.9485,.279,.0325;-2.2301,-2.0698,.5436;-2.4867,1.5319,.7875;2.2877,.1255,.2007;1.7135,.9151,.0573;.8362,-2.1351,-.1049;1.4046,-1.3412,.0364;1.1873,-2.5746,-.8846; 2.0605018 2.0500773 1.0489790 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 9.23D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.366847750618 -382.366847751 1 3.811494469887e+02 -1.312581586813e+03 3.451774913126e+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 1.09D+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= 8.23D-03 1.34D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 2.17D-05 8.25D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.63D-08 1.74D-05. 25 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 1.59D-11 6.33D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 1.14D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 253 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 43.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 47.123 0.046 46.826 -0.636 0.101 37.306 51.481 0.167 51.259 -1.307 -0.023 46.835 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1678.800S Sat Apr 22 01:00:12 2023 -19.12472 -19.12353 -19.12321 -19.12296 -19.12241 -1.02562 -1.01662 -1.01579 -1.00093 -0.99995 -0.54497 -0.54002 -0.53801 -0.53412 -0.53263 -0.43302 -0.43026 -0.38867 -0.38668 -0.35900 -0.32626 -0.32201 -0.32099 -0.32024 -0.31512 0.00577 0.03652 0.03850 0.06570 0.06739 0.11451 0.12284 0.12706 0.12923 0.14401 0.14968 0.16047 0.17323 0.18710 0.20379 0.20600 0.21198 0.22818 0.23625 0.24391 0.24950 0.27608 0.28234 0.29030 0.29519 0.29892 0.30921 0.33136 0.34976 0.37109 0.48638 0.48943 0.49522 0.50918 0.51194 0.56616 0.59187 0.59494 0.62651 0.63236 0.89005 0.93779 0.94673 0.95732 0.97103 0.98636 1.02611 1.02945 1.03240 1.03753 1.07330 1.07703 1.07753 1.08361 1.11733 1.23732 1.25996 1.26930 1.28802 1.29385 1.29716 1.30114 1.32601 1.35629 1.35969 1.36705 1.39362 1.41451 1.42584 1.45412 1.54169 1.58423 1.59839 1.61280 1.61930 1.70228 1.74862 1.76197 1.77828 1.80651 2.01746 2.02395 2.02694 2.02763 2.03294 2.30702 2.30916 2.31522 2.31653 2.32620 2.46126 2.49002 2.49330 2.50089 2.50747 2.67776 2.68338 2.70001 2.73360 2.73803 3.10285 3.10882 3.11242 3.11670 3.12223 3.13685 3.14025 3.17807 3.18478 3.20348 3.29683 3.30657 3.31242 3.31407 3.32156 3.65155 3.68828 3.70626 3.72542 3.74767 3.88257 3.88854 3.89479 3.90739 3.91148 4.95051 4.97092 4.97523 4.97769 4.98761 5.37697 5.38165 5.38802 5.39317 5.40495 5.65039 5.65647 5.65976 5.67038 5.67570 49.85578 49.85919 49.90845 49.91064 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 -0.700067 0.268325 0.432374 0.268930 -0.704467 0.430597 -0.700846 0.436259 0.270374 0.267197 -0.701483 0.431801 -0.694122 0.428944 0.266184 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O 0.000633 -0.003497 0.002611 -0.000753 0.001006 -0.00000 -8.61559091e-02 -4.36203603e-02 3.73251953e-01 4.71231715e+01 4.60175225e-02 4.68260845e+01 -6.36145019e-01 1.00701452e-01 3.73062085e+01 0.0007 0.0009 0.0009 2.1122 4.3805 5.1644 26.2895 47.1071 71.0607 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2767 47.1060 71.0605 75.4256 185.0998 188.4751 202.7439 235.0031 246.4880 249.7668 275.1668 309.0955 313.3258 315.2177 429.7601 446.1611 473.4631 487.8477 558.1194 747.4253 835.4012 895.9199 920.2721 1027.2290 1641.3604 1651.9130 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0.168596 0.388206 9 0.143757e+01 0.157629 0.362954 10 0.142776e+01 0.154656 0.356109 11 0.136062e+01 0.133737 0.307942 12 0.129034e+01 0.110706 0.254909 13 0.128282e+01 0.108165 0.249059 14 0.127953e+01 0.107050 0.246492 15 0.114377e+01 0.058338 0.134328 16 0.113139e+01 0.053612 0.123447 17 0.111333e+01 0.046625 0.107358 18 0.110494e+01 0.043337 0.099787 19 0.107257e+01 0.030424 0.070054 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.412300e+06 5.615213 12.929506 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2190 -0.1109 0.9487 0.9799 -29.5970 -29.7455 -30.0303 0.6939 -4.7679 -0.0412 0.1940 0.0454 -0.2394 0.6939 -4.7679 -0.0412 -6.0552 -4.2230 0.3026 -5.1271 -2.1173 26.4693 4.5122 2.5924 -14.4739 3.3583 -527.6790 -533.2250 -39.7781 6.4537 -6.7252 8.5281 -11.2168 -2.7908 -0.1815 -162.2457 -83.1827 -80.8988 10.6507 -44.2541 -2.2548 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668478 1.676E-9 6.543E-6 0.1238039 0.1363343 -382.2305134 -382.2295692 -382.2814696 -1.8404958,-0.6432454,2.4837412,1.6119719,-0.8182108,2.1463453 C01 [X(H10O5)] -0.1438346 -0.0069052 -0.3576402 -0.7614729 0.0005211 0.189912 -0.042441 -0.882357 -0.1507685 0.1917503 -0.1313054 -0.6613209 0.2097351 0.0209318 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0.3020837 -0.8199195 0.0132258 0.120158 -0.0107697 -0.9841185 0.0056316 0.0829184 -0.0186322 -0.5000532 0.3734079 0.1997522 -0.0198226 0.2077889 0.8985109 -0.085928 -0.0169922 -0.108784 0.2329401 0.3415279 0.0062692 0.0011133 0.0197335 0.2780932 -0.0552144 0.0264202 -0.0061921 0.1798848 44.9038606|1.0545535|46.357555|-3.7509525|2.3016892|39.994049 0.000014941 0.000006978 -0.000007467 -0.000005668 -0.000002242 -0.000001903 -0.000013604 -0.000000137 0.000005742 -0.000003214 -0.000006793 -0.000000839 -0.000015586 0.000011753 -0.000007507 0.000013429 -0.000006776 -0.000003873 -0.000001669 0.000002273 0.000000435 0.000008069 -0.000001582 -0.000000415 0.000004647 0.000002219 0.000006859 -0.000003367 -0.000001166 0.000002990 0.000008162 -0.000000504 0.000003511 -0.000000505 -0.000000320 0.000003287 0.000000321 -0.000008070 0.000007810 -0.000000950 -0.000006186 -0.000002990 -0.000005005 0.000010553 -0.000005639 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:1.457,1.8597,.0269;2.1633,2.0275,.657;1.6682,.9939,-.3961;-1.5754,2.5768,.3177;-.1499,-2.1721,-.4039;-.8316,-1.6578,.0904;1.9388,-.5649,-1.0722;1.2126,-1.2003,-.872;-.6311,-2.7639,-.9881;2.1197,-.6469,-2.0124;-1.1226,1.9039,.8334;-.1752,1.9367,.5594;-1.9677,-.6632,.9164;-1.7147,.2898,.8826;-2.155,-.8529,1.8401; 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:1.457,1.8597,.0269;2.1633,2.0275,.657;1.6682,.9939,-.3961;-1.5754,2.5768,.3177;-.1499,-2.1721,-.4039;-.8316,-1.6578,.0904;1.9388,-.5649,-1.0722;1.2126,-1.2003,-.872;-.6311,-2.7639,-.9881;2.1197,-.6469,-2.0124;-1.1226,1.9039,.8334;-.1752,1.9367,.5594;-1.9677,-.6632,.9164;-1.7147,.2898,.8826;-2.155,-.8529,1.8401; 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/ CONF25 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 25 203.8972958976 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) -0.0094951368 0.000000 0.961312 0.000000 0.986432 1.556435 0.000000 3.129498 3.794006 3.679044 0.000000 4.361529 4.910554 3.650936 5.010435 0.000000 4.196877 4.782444 3.676530 4.305370 0.986674 0.000000 2.705343 3.124325 1.720581 4.914381 2.718864 3.196972 0.000000 3.198655 3.696069 2.291032 4.842981 1.737806 2.305242 0.985443 0.000000 5.173787 5.785617 4.445075 5.578539 0.960801 1.557917 3.383307 2.420221 0.000000 3.298640 3.778924 2.347071 5.429098 3.172512 3.762149 0.960976 1.558700 3.619091 0.000000 2.703074 3.292987 3.182465 0.961138 4.369254 3.649899 4.370144 4.242344 5.034660 5.011757 0.000000 1.718593 2.342341 2.280337 1.558371 4.220288 3.683862 3.659133 3.716980 4.969777 4.307682 0.986753 0.000000 4.345631 4.936868 4.205762 3.318117 2.706372 1.721136 4.384611 3.688014 3.134833 5.028471 2.703839 3.178023 0.000000 3.640890 4.255537 3.684377 2.359795 3.188212 2.280479 4.230788 3.724012 3.741570 4.895022 1.719888 2.277402 0.986620 0.000000 4.867495 5.323999 4.798794 3.796964 3.285758 2.336829 5.032252 4.337894 3.738105 5.758288 3.111153 3.652650 0.961399 1.554597 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:.5986,2.2036,-.1668;.6368,2.7201,-.9767;-.3369,1.9036,-.0779;2.7977,.3044,.9955;-1.781,-1.4493,-.0364;-.8383,-1.7385,-.073;-1.9289,1.2641,.0523;-1.9485,.279,.0325;-2.2301,-2.0698,.5436;-2.4867,1.5319,.7875;2.2877,.1255,.2007;1.7135,.9151,.0573;.8362,-2.1351,-.1049;1.4046,-1.3412,.0364;1.1873,-2.5746,-.8846; 2.0605018 2.0500773 1.0489790 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 9.23D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.366847750620 -382.366847751 1 3.811494502906e+02 -1.312581587320e+03 3.451774885183e+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. PT36.600S Sat Apr 22 01:00:23 2023 -19.12472 -19.12353 -19.12321 -19.12296 -19.12241 -1.02562 -1.01662 -1.01579 -1.00093 -0.99995 -0.54497 -0.54002 -0.53801 -0.53412 -0.53263 -0.43302 -0.43026 -0.38867 -0.38668 -0.35900 -0.32626 -0.32201 -0.32099 -0.32024 -0.31512 0.00577 0.03652 0.03850 0.06570 0.06739 0.11451 0.12284 0.12706 0.12923 0.14401 0.14968 0.16047 0.17323 0.18710 0.20379 0.20600 0.21198 0.22818 0.23625 0.24391 0.24950 0.27608 0.28234 0.29030 0.29519 0.29892 0.30921 0.33136 0.34976 0.37109 0.48638 0.48943 0.49522 0.50918 0.51194 0.56616 0.59187 0.59494 0.62651 0.63236 0.89005 0.93779 0.94673 0.95732 0.97103 0.98636 1.02611 1.02945 1.03240 1.03753 1.07330 1.07703 1.07753 1.08361 1.11733 1.23732 1.25996 1.26930 1.28802 1.29385 1.29716 1.30114 1.32601 1.35629 1.35969 1.36705 1.39362 1.41451 1.42584 1.45412 1.54169 1.58423 1.59839 1.61280 1.61930 1.70228 1.74862 1.76197 1.77828 1.80651 2.01746 2.02395 2.02694 2.02763 2.03294 2.30702 2.30916 2.31522 2.31653 2.32620 2.46126 2.49002 2.49330 2.50089 2.50747 2.67776 2.68338 2.70001 2.73360 2.73803 3.10285 3.10882 3.11242 3.11670 3.12223 3.13685 3.14025 3.17807 3.18477 3.20348 3.29683 3.30657 3.31242 3.31407 3.32156 3.65155 3.68828 3.70626 3.72542 3.74767 3.88257 3.88854 3.89479 3.90739 3.91148 4.95051 4.97092 4.97523 4.97769 4.98761 5.37697 5.38165 5.38802 5.39317 5.40495 5.65039 5.65647 5.65976 5.67038 5.67570 49.85578 49.85919 49.90845 49.91064 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 -0.700067 0.268325 0.432374 0.268930 -0.704468 0.430597 -0.700846 0.436259 0.270374 0.267197 -0.701483 0.431801 -0.694122 0.428944 0.266184 -0.00000 -0.2190 -0.1109 0.9487 0.9799 -29.5970 -29.7455 -30.0303 0.6939 -4.7679 -0.0412 0.1940 0.0454 -0.2394 0.6939 -4.7679 -0.0412 -6.0552 -4.2230 0.3026 -5.1271 -2.1173 26.4693 4.5122 2.5924 -14.4739 3.3583 -527.6790 -533.2250 -39.7781 6.4537 -6.7252 8.5281 -11.2168 -2.7908 -0.1815 -162.2457 -83.1827 -80.8988 10.6507 -44.2541 -2.2548 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF25 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668478 RMSD=1.690e-09 Dipole=-0.1438347,-0.0069052,-0.3576401 Quadrupole=-1.8404958,-0.6432457,2.4837415,1.6119722,-0.8182121,2.1463466 PG=C01 [X(H10O5)] 0 1.4569610492 1.859679931 0.0269371918 0 2.1633060938 2.0275390519 0.6570326954 0 1.6681742791 0.9939364484 -0.3960577527 0 -1.5753623872 2.5767885792 0.3176754794 0 -0.149925197 -2.1721005753 -0.4038773836 0 -0.8315787492 -1.6577532733 0.0904112898 0 1.9387673361 -0.564932256 -1.0721532245 0 1.2125771126 -1.2003063532 -0.8720375211 0 -0.6310811723 -2.7639287887 -0.9881436791 0 2.1197391898 -0.6469086049 -2.0123680832 0 -1.1226276615 1.9038501228 0.8333994199 0 -0.1752369189 1.9366961271 0.5594402965 0 -1.967719289 -0.6631854548 0.9164438582 0 -1.7147276113 0.2898440007 0.882558597 0 -2.1550356418 -0.8529425167 1.8401283363 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:1.457,1.8597,.0269;2.1633,2.0275,.657;1.6682,.9939,-.3961;-1.5754,2.5768,.3177;-.1499,-2.1721,-.4039;-.8316,-1.6578,.0904;1.9388,-.5649,-1.0722;1.2126,-1.2003,-.872;-.6311,-2.7639,-.9881;2.1197,-.6469,-2.0124;-1.1226,1.9039,.8334;-.1752,1.9367,.5594;-1.9677,-.6632,.9164;-1.7147,.2898,.8826;-2.155,-.8529,1.8401; 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/ CONF25 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 25 203.8972958976 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) -0.0094951368 0.000000 0.961312 0.000000 0.986432 1.556435 0.000000 3.129498 3.794006 3.679044 0.000000 4.361529 4.910554 3.650936 5.010435 0.000000 4.196877 4.782444 3.676530 4.305370 0.986674 0.000000 2.705343 3.124325 1.720581 4.914381 2.718864 3.196972 0.000000 3.198655 3.696069 2.291032 4.842981 1.737806 2.305242 0.985443 0.000000 5.173787 5.785617 4.445075 5.578539 0.960801 1.557917 3.383307 2.420221 0.000000 3.298640 3.778924 2.347071 5.429098 3.172512 3.762149 0.960976 1.558700 3.619091 0.000000 2.703074 3.292987 3.182465 0.961138 4.369254 3.649899 4.370144 4.242344 5.034660 5.011757 0.000000 1.718593 2.342341 2.280337 1.558371 4.220288 3.683862 3.659133 3.716980 4.969777 4.307682 0.986753 0.000000 4.345631 4.936868 4.205762 3.318117 2.706372 1.721136 4.384611 3.688014 3.134833 5.028471 2.703839 3.178023 0.000000 3.640890 4.255537 3.684377 2.359795 3.188212 2.280479 4.230788 3.724012 3.741570 4.895022 1.719888 2.277402 0.986620 0.000000 4.867495 5.323999 4.798794 3.796964 3.285758 2.336829 5.032252 4.337894 3.738105 5.758288 3.111153 3.652650 0.961399 1.554597 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:.5986,2.2036,-.1668;.6368,2.7201,-.9767;-.3369,1.9036,-.0779;2.7977,.3044,.9955;-1.781,-1.4493,-.0364;-.8383,-1.7385,-.073;-1.9289,1.2641,.0523;-1.9485,.279,.0325;-2.2301,-2.0698,.5436;-2.4867,1.5319,.7875;2.2877,.1255,.2007;1.7135,.9151,.0573;.8362,-2.1351,-.1049;1.4046,-1.3412,.0364;1.1873,-2.5746,-.8846; 2.0605018 2.0500773 1.0489790 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 9.23D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.366847750620 -382.366847751 1 3.811494502906e+02 -1.312581587320e+03 3.451774885183e+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 7.7124 160.76 0.0282 0.000 25 26 0.66337 25 27 -0.19128 -382.083421104 2 Singlet-A 7.8939 157.06 0.0344 0.000 23 26 0.17915 23 28 0.11154 24 26 0.62090 24 27 0.11812 24 28 0.12415 3 Singlet-A 7.9076 156.79 0.0682 0.000 22 28 -0.11451 23 26 0.63185 23 27 0.11582 24 26 -0.18084 4 Singlet-A 7.9188 156.57 0.0427 0.000 22 26 0.64699 22 27 0.14407 23 28 -0.12505 5 Singlet-A 8.0122 154.75 0.1103 0.000 21 26 0.63115 21 27 -0.17016 25 28 0.17614 25 30 0.10757 6 Singlet-A 8.6424 143.46 0.0019 0.000 21 30 -0.13626 25 26 0.22728 25 27 0.61272 25 28 -0.13835 7 Singlet-A 8.6867 142.73 0.0040 0.000 20 26 0.25844 21 26 -0.19623 21 27 -0.18022 22 27 -0.10256 23 27 0.11406 23 28 0.12451 24 28 0.10130 25 27 0.10781 25 28 0.46767 25 30 0.17340 8 Singlet-A 8.7556 141.61 0.0050 0.000 22 26 -0.13620 22 27 0.27045 22 29 -0.15139 23 27 -0.19336 23 29 0.11463 24 26 -0.20590 24 27 0.46212 24 29 -0.12517 25 28 0.12699 9 Singlet-A 8.7642 141.47 0.0049 0.000 21 26 0.16863 22 26 0.11437 22 27 -0.16294 23 27 0.22083 23 28 0.27345 24 26 -0.12597 24 27 0.18932 24 28 0.32755 24 29 0.12143 24 30 -0.14503 25 28 -0.22830 25 30 -0.11596 10 Singlet-A 8.7937 140.99 0.0043 0.000 22 26 0.12560 22 28 0.34385 22 29 -0.15657 23 26 0.21401 23 27 -0.19488 23 28 0.35083 23 29 -0.18769 24 28 -0.23971 11 Singlet-A 8.9148 139.08 0.0045 0.000 20 26 0.28267 21 28 0.10157 22 27 0.19545 22 28 0.16989 23 27 0.42658 23 28 -0.17455 24 27 0.20432 24 28 -0.21874 25 28 -0.10919 12 Singlet-A 8.9335 138.79 0.0230 0.000 20 26 0.17968 21 27 -0.28211 22 27 0.38838 23 27 -0.10025 24 27 -0.27721 24 28 0.24535 25 28 -0.21720 13 Singlet-A 8.9541 138.47 0.0051 0.000 20 26 -0.13548 21 27 0.34348 22 27 0.33804 23 27 0.23429 23 28 0.27137 24 27 -0.21592 25 28 0.19666 14 Singlet-A 8.9751 138.14 0.0038 0.000 20 26 0.14004 21 27 0.29885 22 28 0.36568 23 27 -0.16886 23 28 -0.23696 24 28 0.34287 15 Singlet-A 9.0265 137.36 0.0131 0.000 20 26 0.39014 21 27 0.19414 21 28 0.30438 22 28 -0.34426 23 27 -0.18019 24 28 -0.10929 16 Singlet-A 9.0738 136.64 0.0079 0.000 20 26 -0.30242 21 27 -0.11498 21 28 0.56361 21 30 0.11121 25 27 0.12678 17 Singlet-A 9.4630 131.02 0.0156 0.000 20 27 -0.12805 21 27 0.24493 24 29 -0.13935 25 28 -0.15569 25 29 0.16411 25 30 0.53975 18 Singlet-A 9.4964 130.56 0.0017 0.000 22 27 0.17844 22 29 0.23503 22 30 -0.11636 23 27 -0.10848 23 29 -0.29637 24 27 0.14064 24 29 0.40651 24 30 -0.18129 25 29 0.10228 25 30 0.17267 19 Singlet-A 9.5214 130.22 0.0153 0.000 19 26 0.13402 20 28 0.12746 22 28 0.19876 22 29 0.34144 22 30 0.10871 23 28 0.12286 23 29 0.42323 24 28 -0.14696 24 30 -0.21230 20 Singlet-A 9.5461 129.88 0.0018 0.000 22 29 0.39449 22 30 -0.17605 23 28 0.20201 23 30 0.31103 24 27 0.13468 24 28 0.10217 24 29 -0.15294 24 30 0.28208 25 29 -0.12812 PT1651.300S Sat Apr 22 01:07:17 2023 -19.12472 -19.12353 -19.12321 -19.12296 -19.12241 -1.02562 -1.01662 -1.01579 -1.00093 -0.99995 -0.54497 -0.54002 -0.53801 -0.53412 -0.53263 -0.43302 -0.43026 -0.38867 -0.38668 -0.35900 -0.32626 -0.32201 -0.32099 -0.32024 -0.31512 0.00577 0.03652 0.03850 0.06570 0.06739 0.11451 0.12284 0.12706 0.12923 0.14401 0.14968 0.16047 0.17323 0.18710 0.20379 0.20600 0.21198 0.22818 0.23625 0.24391 0.24950 0.27608 0.28234 0.29030 0.29519 0.29892 0.30921 0.33136 0.34976 0.37109 0.48638 0.48943 0.49522 0.50918 0.51194 0.56616 0.59187 0.59494 0.62651 0.63236 0.89005 0.93779 0.94673 0.95732 0.97103 0.98636 1.02611 1.02945 1.03240 1.03753 1.07330 1.07703 1.07753 1.08361 1.11733 1.23732 1.25996 1.26930 1.28802 1.29385 1.29716 1.30114 1.32601 1.35629 1.35969 1.36705 1.39362 1.41451 1.42584 1.45412 1.54169 1.58423 1.59839 1.61280 1.61930 1.70228 1.74862 1.76197 1.77828 1.80651 2.01746 2.02395 2.02694 2.02763 2.03294 2.30702 2.30916 2.31522 2.31653 2.32620 2.46126 2.49002 2.49330 2.50089 2.50747 2.67776 2.68338 2.70001 2.73360 2.73803 3.10285 3.10882 3.11242 3.11670 3.12223 3.13685 3.14025 3.17807 3.18477 3.20348 3.29683 3.30657 3.31242 3.31407 3.32156 3.65155 3.68828 3.70626 3.72542 3.74767 3.88257 3.88854 3.89479 3.90739 3.91148 4.95051 4.97092 4.97523 4.97769 4.98761 5.37697 5.38165 5.38802 5.39317 5.40495 5.65039 5.65647 5.65976 5.67038 5.67570 49.85578 49.85919 49.90845 49.91064 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 -0.700067 0.268325 0.432374 0.268930 -0.704468 0.430597 -0.700846 0.436259 0.270374 0.267197 -0.701483 0.431801 -0.694122 0.428944 0.266184 -0.00000 -0.2190 -0.1109 0.9487 0.9799 -29.5970 -29.7455 -30.0303 0.6939 -4.7679 -0.0412 0.1940 0.0454 -0.2394 0.6939 -4.7679 -0.0412 -6.0552 -4.2230 0.3026 -5.1271 -2.1173 26.4693 4.5122 2.5924 -14.4739 3.3583 -527.6790 -533.2250 -39.7781 6.4537 -6.7252 8.5281 -11.2168 -2.7908 -0.1815 -162.2457 -83.1827 -80.8988 10.6507 -44.2541 -2.2548 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF25 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668478 RMSD=1.690e-09 PG=C01 [X(H10O5)] 0 1.4569610492 1.859679931 0.0269371918 0 2.1633060938 2.0275390519 0.6570326954 0 1.6681742791 0.9939364484 -0.3960577527 0 -1.5753623872 2.5767885792 0.3176754794 0 -0.149925197 -2.1721005753 -0.4038773836 0 -0.8315787492 -1.6577532733 0.0904112898 0 1.9387673361 -0.564932256 -1.0721532245 0 1.2125771126 -1.2003063532 -0.8720375211 0 -0.6310811723 -2.7639287887 -0.9881436791 0 2.1197391898 -0.6469086049 -2.0123680832 0 -1.1226276615 1.9038501228 0.8333994199 0 -0.1752369189 1.9366961271 0.5594402965 0 -1.967719289 -0.6631854548 0.9164438582 0 -1.7147276113 0.2898440007 0.882558597 0 -2.1550356418 -0.8529425167 1.8401283363 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:1.457,1.8597,.0269;2.1633,2.0275,.657;1.6682,.9939,-.3961;-1.5754,2.5768,.3177;-.1499,-2.1721,-.4039;-.8316,-1.6578,.0904;1.9388,-.5649,-1.0722;1.2126,-1.2003,-.872;-.6311,-2.7639,-.9881;2.1197,-.6469,-2.0124;-1.1226,1.9039,.8334;-.1752,1.9367,.5594;-1.9677,-.6632,.9164;-1.7147,.2898,.8826;-2.155,-.8529,1.8401; 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/ CONF25 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 25 203.8972958976 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) -0.0094951368 0.000000 0.961312 0.000000 0.986432 1.556435 0.000000 3.129498 3.794006 3.679044 0.000000 4.361529 4.910554 3.650936 5.010435 0.000000 4.196877 4.782444 3.676530 4.305370 0.986674 0.000000 2.705343 3.124325 1.720581 4.914381 2.718864 3.196972 0.000000 3.198655 3.696069 2.291032 4.842981 1.737806 2.305242 0.985443 0.000000 5.173787 5.785617 4.445075 5.578539 0.960801 1.557917 3.383307 2.420221 0.000000 3.298640 3.778924 2.347071 5.429098 3.172512 3.762149 0.960976 1.558700 3.619091 0.000000 2.703074 3.292987 3.182465 0.961138 4.369254 3.649899 4.370144 4.242344 5.034660 5.011757 0.000000 1.718593 2.342341 2.280337 1.558371 4.220288 3.683862 3.659133 3.716980 4.969777 4.307682 0.986753 0.000000 4.345631 4.936868 4.205762 3.318117 2.706372 1.721136 4.384611 3.688014 3.134833 5.028471 2.703839 3.178023 0.000000 3.640890 4.255537 3.684377 2.359795 3.188212 2.280479 4.230788 3.724012 3.741570 4.895022 1.719888 2.277402 0.986620 0.000000 4.867495 5.323999 4.798794 3.796964 3.285758 2.336829 5.032252 4.337894 3.738105 5.758288 3.111153 3.652650 0.961399 1.554597 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:.5986,2.2036,-.1668;.6368,2.7201,-.9767;-.3369,1.9036,-.0779;2.7977,.3044,.9955;-1.781,-1.4493,-.0364;-.8383,-1.7385,-.073;-1.9289,1.2641,.0523;-1.9485,.279,.0325;-2.2301,-2.0698,.5436;-2.4867,1.5319,.7875;2.2877,.1255,.2007;1.7135,.9151,.0573;.8362,-2.1351,-.1049;1.4046,-1.3412,.0364;1.1873,-2.5746,-.8846; 2.0605018 2.0500773 1.0489790 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 -382.370957626914 -382.382453233194 -0.011495606280 -382.382520876454 -0.000067643260 -382.382555023121 -0.000034146667 -382.382565136490 -0.000010113369 -382.382565195436 -0.000000058946 -382.382565197465 -0.000000002028 -382.382565198377 -0.000000000913 -382.382565198420 -0.000000000042 -382.382565198 9 3.811079697576e+02 -1.312614421725e+03 3.452360860083e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 820798254 LenY= 820698588 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. PT367.500S Sat Apr 22 01:09:06 2023 -19.12413 -19.12295 -19.12257 -19.12235 -19.12170 -1.02391 -1.01488 -1.01401 -0.99908 -0.99809 -0.54308 -0.53815 -0.53613 -0.53238 -0.53081 -0.43274 -0.42993 -0.38862 -0.38662 -0.35938 -0.32616 -0.32185 -0.32106 -0.32033 -0.31524 0.00474 0.03537 0.03736 0.06432 0.06644 0.11421 0.12349 0.12678 0.12869 0.14261 0.14849 0.15937 0.17191 0.18593 0.20075 0.20381 0.20691 0.22553 0.23482 0.24214 0.24760 0.26873 0.27468 0.28806 0.29220 0.29559 0.30371 0.32425 0.34388 0.36319 0.46508 0.47210 0.47606 0.48985 0.49312 0.52525 0.55833 0.56114 0.57554 0.58713 0.58820 0.60644 0.61494 0.63704 0.66196 0.69580 0.69992 0.71489 0.76709 0.77965 0.79013 0.80242 0.81244 0.82029 0.83661 0.84835 0.85242 0.86794 0.86937 0.89060 0.91281 0.93202 0.94124 0.94482 0.95486 1.00173 1.01377 1.02852 1.03445 1.05376 1.07916 1.08692 1.10030 1.11670 1.12243 1.13226 1.13416 1.14604 1.14959 1.15918 1.18192 1.19148 1.19490 1.20482 1.25043 1.26660 1.28125 1.29569 1.30721 1.33233 1.36165 1.38448 1.44101 1.47855 1.48646 1.49646 1.52021 1.55887 1.56653 1.57936 1.59029 1.60533 1.65051 1.67719 1.70525 1.75745 1.80600 1.86796 1.88373 1.89404 2.16725 2.17535 2.18649 2.20775 2.21328 2.67863 2.69725 2.70335 2.72681 2.75075 2.76644 2.77241 2.83155 2.83891 2.87688 3.02829 3.11158 3.13201 3.14143 3.15216 3.16328 3.16446 3.20548 3.28506 3.29026 3.31388 3.32720 3.33018 3.33729 3.35463 3.38855 3.40923 3.41780 3.42288 3.43057 3.51529 3.51619 3.53377 3.53927 3.54927 3.75834 3.77079 3.79322 3.79853 3.82592 3.98119 3.99226 3.99658 4.01406 4.01770 4.12237 4.14735 4.18783 4.21225 4.25658 4.27609 4.28228 4.30547 4.31866 4.35151 4.63176 4.63965 4.64726 4.64956 4.65438 4.81228 4.82336 4.84405 4.84519 4.87807 5.08269 5.08841 5.10275 5.11067 5.11255 5.12201 5.14726 5.17537 5.19161 5.20061 5.25208 5.25682 5.26515 5.26845 5.27809 5.37979 5.38832 5.39051 5.41784 5.42860 5.46592 5.48157 5.48627 5.50186 5.50794 5.54548 5.57838 5.58260 5.58695 5.59171 5.59648 5.61934 5.62915 5.70360 5.70694 5.78193 5.78415 5.79853 5.85686 5.86821 6.92338 6.93105 6.97552 6.99131 7.00283 7.00372 7.00858 7.04748 7.06271 7.09052 14.36679 14.37184 14.37505 14.37959 14.38089 14.39239 14.40580 14.40951 14.41965 14.42406 14.43657 14.43870 14.44688 14.45345 14.46906 14.65410 14.65646 14.65775 14.66416 14.66991 15.06352 15.06553 15.06733 15.06923 15.07796 49.98990 49.99943 50.01267 50.01717 50.01858 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 -0.712244 0.231036 0.481348 0.229792 -0.697512 0.474590 -0.695610 0.466668 0.225501 0.226189 -0.710577 0.480825 -0.709839 0.478784 0.231051 -0.00000 -0.2038 -0.0952 0.8701 0.8987 -29.3605 -29.5061 -29.9340 0.6472 -4.4853 -0.0492 0.2397 0.0941 -0.3338 0.6472 -4.4853 -0.0492 -5.7867 -4.0490 0.2463 -4.9110 -2.0164 25.3110 4.3769 2.5458 -13.8521 3.2989 -525.8320 -530.9710 -39.3603 6.1605 -6.0430 8.3021 -11.1936 -2.5684 -0.1448 -162.0147 -82.7293 -80.5206 10.4688 -42.9376 -2.2724 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF25 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3825652 RMSD=3.472e-09 Dipole=-0.1294002,-0.0056096,-0.3290086 Quadrupole=-1.704437,-0.5767155,2.2811525,1.525596,-0.8112799,2.0483894 PG=C01 [X(H10O5)] 0 1.4569610492 1.859679931 0.0269371918 0 2.1633060938 2.0275390519 0.6570326954 0 1.6681742791 0.9939364484 -0.3960577527 0 -1.5753623872 2.5767885792 0.3176754794 0 -0.149925197 -2.1721005753 -0.4038773836 0 -0.8315787492 -1.6577532733 0.0904112898 0 1.9387673361 -0.564932256 -1.0721532245 0 1.2125771126 -1.2003063532 -0.8720375211 0 -0.6310811723 -2.7639287887 -0.9881436791 0 2.1197391898 -0.6469086049 -2.0123680832 0 -1.1226276615 1.9038501228 0.8333994199 0 -0.1752369189 1.9366961271 0.5594402965 0 -1.967719289 -0.6631854548 0.9164438582 0 -1.7147276113 0.2898440007 0.882558597 0 -2.1550356418 -0.8529425167 1.8401283363