Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF13 water EM64L-G16RevC.01 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 15 15 25 25 170 (5D, 7F) 6-311+G(d,p) 39 39 C1[X(H10O5)] C1[X(H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 79.997 0 1 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2835,.6641,2.1614;-.8198,-.0179,1.6899;.3411,.1585,2.6913;-1.1729,-1.4438,.0788;-.18,-1.8512,-1.2385;-.7684,-2.0658,-1.9679;1.0413,.4348,-1.9572;1.0997,.9769,-1.1337;.2648,-1.0127,-1.5104;1.9488,.1719,-2.1409;-1.7283,-1.1981,.8586;-2.4788,-.7252,.486;1.2062,1.8955,.2894;.7379,2.7152,.1034;.6587,1.4434,.9752; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070885/Gau-124447.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070885/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 5H2O-solo/ CONF13 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 4 5 5 7 7 7 8 11 13 13 2 3 15 11 5 11 6 9 8 9 10 13 12 14 15 0.9874 0.9626 1.7036 1.7057 1.6991 0.9884 0.9614 0.9873 0.9876 1.7023 0.9625 1.6972 0.9622 0.9623 0.9871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 4 4 6 8 8 9 2 2 4 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 6 9 9 9 10 10 4 12 12 14 15 15 104.6246 106.4871 105.351 106.5019 105.8558 104.8551 105.9589 104.6778 104.3513 104.9057 105.3146 104.7648 105.5661 107.4511 104.7488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 7 5 1 1 5 7 5 1 2 4 8 9 15 2 4 8 9 15 11 11 13 7 13 11 11 13 7 13 7 13 4 1 5 7 13 4 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.2368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.7949 179.7333 179.3458 180.0938 179.6871 181.0466 179.5033 179.5145 180.0895 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 3 15 15 2 2 3 3 4 4 6 6 6 6 9 9 9 9 10 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 13 4 12 4 12 8 14 8 14 8 10 8 10 2 12 2 12 14 15 14 15 -82.3852 167.4278 28.6622 -81.5248 -12.0914 99.8851 98.6625 -149.361 28.3344 138.4098 140.8232 -109.1014 -147.1487 -36.5845 -35.808 74.7562 -121.1702 -9.7423 129.0238 -119.5483 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 260 175 207.1372613616 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= 5.04D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 34 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00102 0.00203 0.00426 0.00449 0.01018 0.01338 0.01599 0.01687 0.01892 0.02076 0.02258 0.02772 0.03340 0.03713 0.04496 0.05363 0.06209 0.06410 0.07266 0.07444 0.08103 0.08999 0.09348 0.10391 0.10856 0.12791 0.13311 0.15454 0.35788 0.45591 0.49207 0.49782 0.50108 0.53728 0.55093 0.55391 0.55583 0.61208 -2.79221145e-06 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 1.86293 1.82362 3.31732 3.32766 3.31556 1.86373 1.82366 1.86359 1.86362 3.31581 1.82369 3.31703 1.82385 1.82388 1.86369 1.83822 1.86961 1.93742 1.92677 1.88242 1.83786 1.89705 1.83687 1.93090 1.85350 1.89355 1.83643 1.93072 1.88945 1.83606 3.11472 3.11625 3.11239 3.09785 3.11686 3.18086 3.21249 3.15156 3.13390 3.15054 -1.53499 2.79000 0.53188 -1.42631 -0.37255 1.69034 1.62030 -2.60000 0.33020 2.33190 2.38794 -1.89355 -2.57194 -0.55967 -0.56088 1.45139 -1.93943 0.05785 2.27501 -2.01089 0.00000 0.00001 0.00001 -0.00004 -0.00001 -0.00003 -0.00008 -0.00011 -0.00005 0.00001 0.00000 0.00002 -0.00003 -0.00004 -0.00004 -0.00005 0.00005 -0.00000 -0.00002 0.00003 -0.00001 0.00002 0.00004 -0.00005 0.00004 0.00002 -0.00005 -0.00001 0.00001 0.00001 -0.00006 -0.00004 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00003 -0.00002 0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00004 0.00000 0.00003 0.00000 0.00002 -0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00048 -0.00014 -0.00036 0.00003 0.00003 0.00007 0.00006 -0.00017 -0.00000 0.00017 0.00000 0.00005 0.00011 0.00027 -0.00022 0.00008 -0.00006 -0.00040 0.00017 0.00041 -0.00013 0.00018 -0.00023 -0.00013 0.00024 0.00003 0.00024 -0.00003 0.00034 0.00048 -0.00056 -0.00015 -0.00001 0.00067 0.00044 -0.00032 -0.00033 -0.00054 -0.00059 -0.00067 -0.00024 -0.00032 0.00050 0.00049 0.00080 0.00079 0.00027 0.00037 0.00019 0.00029 -0.00092 -0.00089 -0.00085 -0.00081 0.00028 0.00035 0.00009 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00048 -0.00014 -0.00036 0.00003 0.00003 0.00007 0.00006 -0.00017 -0.00000 0.00017 0.00000 0.00005 0.00011 0.00027 -0.00022 0.00009 -0.00006 -0.00040 0.00017 0.00041 -0.00013 0.00018 -0.00023 -0.00013 0.00024 0.00003 0.00024 -0.00003 0.00034 0.00048 -0.00056 -0.00015 -0.00001 0.00067 0.00044 -0.00032 -0.00033 -0.00054 -0.00059 -0.00067 -0.00024 -0.00032 0.00050 0.00049 0.00080 0.00079 0.00027 0.00037 0.00019 0.00029 -0.00092 -0.00089 -0.00085 -0.00081 0.00028 0.00035 0.00009 0.00017 1.86293 1.82359 3.31684 3.32753 3.31520 1.86377 1.82368 1.86365 1.86368 3.31564 1.82369 3.31720 1.82386 1.82392 1.86381 1.83849 1.86939 1.93751 1.92671 1.88202 1.83803 1.89746 1.83673 1.93108 1.85326 1.89342 1.83667 1.93076 1.88968 1.83603 3.11506 3.11673 3.11183 3.09770 3.11685 3.18153 3.21293 3.15123 3.13357 3.15000 -1.53558 2.78933 0.53165 -1.42663 -0.37205 1.69083 1.62110 -2.59920 0.33047 2.33227 2.38814 -1.89326 -2.57286 -0.56055 -0.56173 1.45058 -1.93915 0.05820 2.27510 -2.01072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000032 0.001397 0.000439 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.780572e-07 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 7 7 7 8 11 13 13 2 3 15 11 5 11 6 9 8 9 10 13 12 14 15 0.9858 0.965 1.7555 1.7609 1.7545 0.9862 0.965 0.9862 0.9862 1.7547 0.9651 1.7553 0.9651 0.9652 0.9862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 4 4 6 8 8 9 2 2 4 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 6 9 9 9 10 10 4 12 12 14 15 15 105.3221 107.121 111.0062 110.3958 107.8548 105.3014 108.6928 105.2447 110.6323 106.1977 108.4924 105.2197 110.6223 108.2573 105.1983 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 5 7 5 1 1 5 7 5 2 4 8 9 15 2 4 8 9 11 11 13 7 13 11 11 13 7 7 13 4 1 5 7 13 4 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.4605 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.5478 178.3268 177.4939 178.5827 182.2498 184.062 180.5708 179.5593 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3 3 15 15 2 2 3 3 4 4 6 6 6 6 9 9 9 9 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 4 12 4 12 8 14 8 14 8 10 8 10 2 12 2 12 14 15 14 -87.9486 159.8552 30.4747 -81.7215 -21.3458 96.8492 92.8361 -148.9689 18.919 133.6079 136.819 -108.4921 -147.3612 -32.0665 -32.1363 83.1585 -111.1212 3.3146 130.3487 -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) -0.0101130980 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2835,.6641,2.1614;-.8198,-.0179,1.6899;.3411,.1585,2.6913;-1.1729,-1.4438,.0788;-.18,-1.8512,-1.2385;-.7684,-2.0658,-1.9679;1.0413,.4348,-1.9572;1.0997,.9769,-1.1337;.2648,-1.0127,-1.5104;1.9488,.1718,-2.1409;-1.7283,-1.1981,.8586;-2.4788,-.7252,.486;1.2062,1.8955,.2895;.7379,2.7152,.1034;.6587,1.4434,.9752; 0.000000 0.987419 0.000000 0.962586 1.543221 0.000000 3.093860 2.180336 3.418338 0.000000 4.230464 3.513663 4.444518 1.699125 0.000000 4.973841 4.192415 5.280813 2.177018 0.961431 0.000000 4.332501 4.119417 4.709065 3.546445 2.689564 3.086813 0.000000 3.587380 3.556254 3.984551 3.534870 3.105933 3.666632 0.987600 0.000000 4.073686 3.522508 4.362604 2.185953 0.987279 1.544595 1.702348 2.190399 0.000000 4.871893 4.730299 5.092677 4.157207 3.072223 3.524230 0.962468 1.543826 2.153269 0.000000 2.693076 1.705721 3.079190 0.988438 2.687321 3.108645 4.273892 4.086357 3.101489 4.939127 0.000000 3.091396 2.168446 3.687294 1.545152 3.086423 3.277828 4.439148 4.280985 3.405223 5.225770 0.962156 0.000000 2.690689 3.118757 3.087837 4.105573 4.277095 4.968575 2.684781 1.697211 3.547334 3.070648 4.301840 4.526163 0.000000 3.079922 3.523211 3.659522 4.577071 4.847162 5.423788 3.088395 2.164025 4.089725 3.601627 4.686887 4.725491 0.962267 0.000000 1.703559 2.198154 2.167235 3.534776 4.056859 4.797223 3.124513 2.204499 3.516563 3.604339 3.562183 3.845311 0.987131 1.544031 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:2.2648,-.0524,-.2334;1.6858,-.8254,-.0279;2.4419,-.1253,-1.1767;-.2394,-1.8447,.0641;-1.7766,-1.2914,-.4029;-2.4078,-1.7023,.1946;-1.8183,1.3277,.2072;-.8801,1.6306,.1492;-1.7988,-.3314,-.1737;-2.2546,1.74,-.5451;.6662,-2.1482,.3188;.644,-2.2071,1.2789;.7337,2.1438,.0348;.9557,2.4931,.9035;1.2946,1.3374,-.0627; 2.1289566 2.1153488 1.1078125 -19.12157 -19.12142 -19.12136 -19.12123 -19.12116 -1.02661 -1.01585 -1.01558 -0.99754 -0.99737 -0.53264 -0.53200 -0.53134 -0.52962 -0.52835 -0.43182 -0.42602 -0.39708 -0.39284 -0.37552 -0.32485 -0.32394 -0.32269 -0.32015 -0.31901 0.01245 0.05288 0.05358 0.08552 0.09206 0.11302 0.12841 0.13344 0.13540 0.14811 0.15507 0.16946 0.17468 0.18948 0.19160 0.19653 0.21490 0.22002 0.23064 0.24757 0.25956 0.26541 0.27690 0.30158 0.30329 0.33244 0.34658 0.36323 0.37869 0.41054 0.47688 0.49796 0.50515 0.52720 0.54291 0.57392 0.58638 0.61986 0.64511 0.64769 0.89092 0.93350 0.93998 0.97272 0.97488 0.98513 1.01408 1.01750 1.02540 1.02935 1.08423 1.09391 1.10162 1.11161 1.11459 1.20674 1.21990 1.26211 1.28923 1.30080 1.30838 1.32234 1.33277 1.35084 1.36861 1.39720 1.41564 1.43041 1.44377 1.46456 1.57038 1.60267 1.61215 1.62751 1.63719 1.70450 1.75341 1.76035 1.78732 1.80359 2.01272 2.02360 2.03119 2.03646 2.05593 2.28334 2.32737 2.33126 2.38256 2.38763 2.59062 2.60135 2.61548 2.64541 2.65893 2.71831 2.72578 2.78363 2.80074 2.80793 3.06725 3.08152 3.09454 3.10432 3.10738 3.11753 3.12246 3.16366 3.16606 3.18940 3.29427 3.29661 3.32344 3.32985 3.35870 3.62468 3.67781 3.70560 3.73727 3.75288 3.88961 3.90540 3.91202 3.92314 3.93948 4.98472 4.98924 4.99937 5.00473 5.01839 5.39456 5.39588 5.40764 5.41045 5.41320 5.66438 5.66785 5.67098 5.67472 5.68405 49.86786 49.87137 49.91994 49.92148 49.94630 1-A. -1.5042 0.4550 1.6330 2.2663 -34.2671 -37.0855 -28.7386 2.2721 -1.0591 -4.5146 -0.9033 -3.7218 4.6251 2.2721 -1.0591 -4.5146 -27.0012 11.4236 3.7582 -12.8683 -2.2135 -10.4208 12.1687 -1.2942 20.3031 16.2677 -553.7163 -597.1072 -43.5025 15.8139 -22.9883 19.8908 -0.9516 -5.1982 -10.3123 -163.6656 -87.2247 -79.5465 -26.6025 20.8236 -4.9950 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:-.2196,.6397,2.2116;-.7641,-.0447,1.7567;.3918,.1475,2.773;-1.259,-1.437,.0659;-.2685,-1.8637,-1.318;-.8245,-2.0584,-2.0824;1.185,.3714,-1.9509;1.1832,.965,-1.1634;.2544,-1.0673,-1.5727;2.1122,.1477,-2.098;-1.7567,-1.2102,.8865;-2.5568,-.7642,.5825;1.1326,2.0004,.2531;.6127,2.794,.0757;.6439,1.5252,.9658; 0.000000 0.985818 0.000000 0.965016 1.551084 0.000000 3.161871 2.245538 3.544620 0.000000 4.327595 3.606733 4.606248 1.754516 0.000000 5.107257 4.335568 5.469918 2.278109 0.965037 0.000000 4.401302 4.209318 4.795259 3.648360 2.740195 3.155790 0.000000 3.669412 3.652210 4.097572 3.639396 3.183250 3.743845 0.986186 0.000000 4.178464 3.628761 4.514368 2.260943 0.986167 1.551166 1.754651 2.271681 0.000000 4.924627 4.813374 5.165869 4.307931 3.212739 3.673041 0.965054 1.550609 2.281115 0.000000 2.746030 1.760923 3.165140 0.986245 2.738981 3.225338 4.382442 4.192475 3.180048 5.071428 0.000000 3.176133 2.260633 3.784708 1.550466 3.171333 3.431786 4.659272 4.475087 3.555236 5.460418 0.965141 0.000000 2.741457 3.168677 3.214330 4.191695 4.400311 5.075252 2.741185 1.755299 3.676331 3.149550 4.365413 4.622042 0.000000 3.145751 3.574832 3.785266 4.626506 4.940957 5.501644 3.209930 2.281657 4.213674 3.738455 4.722788 4.792034 0.965153 0.000000 1.755450 2.252191 2.286347 3.633930 4.187254 4.928456 3.182992 2.266799 3.649211 3.666098 3.640232 3.953858 0.986225 1.550238 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:2.1771,-.7217,-.3203;1.4061,-1.3018,-.1181;2.356,-.8534,-1.2594;-.7823,-1.7401,.1297;-2.1505,-.735,-.3133;-2.8914,-.893,.2847;-1.3647,1.8611,.0758;-.379,1.8768,.1029;-1.8943,.206,-.1672;-1.6065,2.41,-.6802;.0147,-2.292,.3113;.0176,-2.426,1.2671;1.3749,1.8537,.1692;1.6842,2.0621,1.0594;1.6784,.9308,-.0005; 2.0343837 2.0313192 1.0601650 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= 6.64D-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 -5.91789663e-01 1.79026584e-01 6.42465217e-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 -0.000276234 0.001791252 0.000534468 -0.000888296 -0.001177718 -0.000229750 0.001709028 -0.001088429 0.002439622 0.000305534 -0.000445157 -0.000703027 0.001254592 -0.001697975 0.002297883 -0.002283766 -0.001684802 -0.002903204 -0.001387212 -0.000292345 -0.001637718 0.000476066 0.000959857 0.001175770 0.000799413 0.001243210 -0.000781686 0.002701747 -0.000445479 -0.001476132 0.000323117 -0.001122817 0.001883273 -0.003040550 0.001155776 -0.000943503 0.001991656 -0.000024331 -0.000534368 -0.000754777 0.003159339 -0.000540588 -0.000930317 -0.000330381 0.001418962 0.003159339 0.001468366 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.395349355758 -382.395391741724 -0.000042385965 -382.395391515293 0.000000226431 -382.395392406710 -0.000000891417 -382.395392415977 -0.000000009267 -382.395392416903 -0.000000000925 -382.395392417078 -0.000000000176 -382.395392417 7 3.810717952446e+02 -1.311401449193e+03 3.445377441363e+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) PT8444.800S Sat Apr 22 02:47:55 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 -0.768133 0.453027 0.315208 0.455862 -0.762182 0.318529 -0.752786 0.439688 0.436858 0.315664 -0.769142 0.315427 -0.761139 0.316183 0.446936 -0.00000 -19.12281 -19.12281 -19.12281 -19.12277 -19.12265 -1.02323 -1.01398 -1.01394 -0.99856 -0.99850 -0.53356 -0.53122 -0.53037 -0.53013 -0.52931 -0.42927 -0.42445 -0.39521 -0.39108 -0.37346 -0.32551 -0.32482 -0.32308 -0.32200 -0.32008 0.01162 0.05128 0.05177 0.08402 0.08990 0.11269 0.12706 0.13181 0.13330 0.14747 0.15458 0.16511 0.17083 0.18874 0.19170 0.19735 0.21190 0.21812 0.23236 0.24399 0.25132 0.26045 0.27513 0.28951 0.29021 0.32622 0.33208 0.35059 0.35522 0.40078 0.48194 0.49693 0.50543 0.52340 0.53843 0.58380 0.58750 0.60297 0.63613 0.63815 0.89409 0.94323 0.94980 0.97091 0.97462 0.98672 1.01140 1.01956 1.02206 1.02782 1.07879 1.08357 1.08871 1.10013 1.11394 1.22477 1.23359 1.25890 1.28243 1.29338 1.30005 1.30354 1.31498 1.33390 1.36450 1.36961 1.38828 1.40525 1.42325 1.44521 1.54973 1.59440 1.60682 1.61845 1.63144 1.70244 1.74406 1.75020 1.78223 1.79316 2.01712 2.02593 2.02834 2.03214 2.04892 2.26837 2.29958 2.30131 2.34603 2.35152 2.55723 2.56531 2.57534 2.58630 2.60432 2.69608 2.69978 2.73579 2.76266 2.76978 3.07014 3.08584 3.09419 3.10530 3.10646 3.11779 3.12252 3.15767 3.16090 3.18260 3.28997 3.29153 3.31687 3.32033 3.34434 3.63781 3.68706 3.69740 3.72564 3.73284 3.88243 3.89268 3.89858 3.91033 3.91896 4.97989 4.98662 4.99273 4.99594 5.00458 5.37356 5.38709 5.39036 5.40509 5.40762 5.65105 5.65379 5.66021 5.66155 5.66648 49.85758 49.86431 49.90638 49.90821 49.92579 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 -0.755510 0.436410 0.318381 0.442851 -0.756466 0.320360 -0.748478 0.430063 0.431478 0.318769 -0.755958 0.317074 -0.749302 0.317088 0.433241 0.00000 -4.38059225e-01 2.90458574e-01 6.57521564e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1134 0.7383 1.6713 2.1396 -32.7844 -37.5366 -27.1286 0.3635 -2.5083 -4.7068 -0.3012 -5.0534 5.3546 0.3635 -2.5083 -4.7068 -28.0633 17.4836 3.4411 -6.8995 -1.0038 2.5354 11.7172 -3.1756 8.8467 22.2504 -540.5440 -616.5592 -40.7134 25.9785 -40.9005 -17.1285 -35.4212 -7.4147 -6.7505 -186.9435 -85.8801 -73.2312 -2.6427 26.4040 -2.6364 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3953924 6.897E-9 5.495E-5 4.0240768,-3.5593483,-0.4647286,-1.9616974,3.2655884,1.3235798 C01 [X(H10O5)] -0.2980327 0.2836798 -0.7343698 -0.000030805 0.000091599 -0.000062982 -0.000019626 -0.000092032 0.000075625 0.000007464 -0.000038241 -0.000018222 -0.000081501 -0.000023646 -0.000017419 0.000008960 0.000092169 -0.000036439 0.000045001 0.000024273 0.000059618 0.000005725 0.000097630 0.000105192 -0.000010178 -0.000044840 -0.000067136 -0.000039794 -0.000129220 -0.000003578 -0.000018614 -0.000057505 -0.000057218 0.000063499 0.000092441 0.000040495 0.000027312 -0.000027640 -0.000039452 -0.000054657 -0.000013478 0.000044014 0.000057715 -0.000018356 -0.000008019 0.000039498 0.000046847 -0.000014478 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:-.2196,.6397,2.2116;-.7641,-.0447,1.7567;.3918,.1475,2.773;-1.259,-1.437,.0659;-.2685,-1.8637,-1.318;-.8245,-2.0584,-2.0824;1.185,.3714,-1.9509;1.1832,.965,-1.1634;.2544,-1.0673,-1.5727;2.1122,.1477,-2.098;-1.7567,-1.2102,.8865;-2.5568,-.7642,.5825;1.1326,2.0004,.2531;.6127,2.794,.0757;.6439,1.5252,.9658; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF13 water EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2196,.6397,2.2116;-.7641,-.0447,1.7567;.3918,.1475,2.773;-1.259,-1.437,.0659;-.2685,-1.8637,-1.318;-.8245,-2.0584,-2.0824;1.185,.3714,-1.9509;1.1832,.965,-1.1634;.2544,-1.0673,-1.5727;2.1122,.1477,-2.098;-1.7567,-1.2102,.8865;-2.5568,-.7642,.5825;1.1326,2.0004,.2531;.6127,2.794,.0757;.6439,1.5252,.9658; Optimization 5H2O-solo/ CONF13 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF13/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 7 7 7 8 11 13 13 2 3 15 11 5 11 6 9 8 9 10 13 12 14 15 0.9858 0.965 1.7555 1.7609 1.7545 0.9862 0.965 0.9862 0.9862 1.7547 0.9651 1.7553 0.9651 0.9652 0.9862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 4 4 6 8 8 9 2 2 4 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 6 9 9 9 10 10 4 12 12 14 15 15 105.3221 107.121 111.0062 110.3958 107.8548 105.3014 108.6928 105.2447 110.6323 106.1977 108.4924 105.2197 110.6223 108.2573 105.1983 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 7 5 1 1 5 7 5 1 2 4 8 9 15 2 4 8 9 15 11 11 13 7 13 11 11 13 7 13 7 13 4 1 5 7 13 4 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.4605 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.5478 178.3268 177.4939 178.5827 182.2498 184.062 180.5708 179.5593 180.5126 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 3 15 15 2 2 3 3 4 4 6 6 6 6 9 9 9 9 10 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 13 4 12 4 12 8 14 8 14 8 10 8 10 2 12 2 12 14 15 14 15 -87.9486 159.8552 30.4747 -81.7215 -21.3458 96.8492 92.8361 -148.9689 18.919 133.6079 136.819 -108.4921 -147.3612 -32.0665 -32.1363 83.1585 -111.1212 3.3146 130.3487 -115.2155 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. 0.00006 0.00012 0.00154 0.00166 0.00320 0.00341 0.00416 0.00575 0.00710 0.00805 0.00958 0.01280 0.01391 0.01425 0.01479 0.01593 0.01743 0.01804 0.01816 0.01848 0.01911 0.01920 0.01995 0.02043 0.06339 0.06678 0.06723 0.06859 0.06958 0.43683 0.43757 0.45020 0.45519 0.45756 0.52655 0.52658 0.52686 0.52711 0.52718 Angle between NR and scaled steps= 6.68 degrees. Angle between quadratic step and forces= 78.86 degrees. 1 2 3 0.05214618 0.00159830 0.00000071 0.00113652 0.00026682 0.00026682 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 1.86293 1.82362 3.31732 3.32766 3.31556 1.86373 1.82366 1.86359 1.86362 3.31581 1.82369 3.31703 1.82385 1.82388 1.86369 1.83822 1.86961 1.93742 1.92677 1.88242 1.83786 1.89705 1.83687 1.93090 1.85350 1.89355 1.83643 1.93072 1.88945 1.83606 3.11472 3.11625 3.11239 3.09785 3.11686 3.18086 3.21249 3.15156 3.13390 3.15054 -1.53499 2.79000 0.53188 -1.42631 -0.37255 1.69034 1.62030 -2.60000 0.33020 2.33190 2.38794 -1.89355 -2.57194 -0.55967 -0.56088 1.45139 -1.93943 0.05785 2.27501 -2.01089 0.00000 0.00001 0.00001 -0.00004 -0.00001 -0.00003 -0.00008 -0.00011 -0.00005 0.00001 0.00000 0.00002 -0.00003 -0.00004 -0.00004 -0.00005 0.00005 -0.00000 -0.00002 0.00003 -0.00001 0.00002 0.00004 -0.00005 0.00004 0.00002 -0.00005 -0.00001 0.00001 0.00001 -0.00006 -0.00004 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00003 -0.00002 0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00004 0.00000 0.00003 0.00000 0.00002 -0.00000 0.00001 -0.00003 -0.00002 -0.00001 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 0.00025 0.00004 0.00023 -0.00406 -0.00040 0.00008 -0.00012 -0.00033 -0.00045 0.00169 0.00004 0.00477 0.00005 -0.00001 -0.00003 -0.00060 0.00360 -0.00225 -0.00849 -0.01135 -0.00055 0.00209 0.00037 -0.00247 0.00186 0.00737 -0.00158 -0.00661 0.00275 -0.00067 -0.00508 -0.00569 -0.00116 -0.00657 0.00013 -0.00272 -0.01095 -0.00105 0.00300 -0.00535 0.01094 0.00895 0.00860 0.00661 0.05917 0.05155 0.05996 0.05233 0.09391 0.09429 0.07719 0.07758 -0.04728 -0.04214 -0.06125 -0.05611 -0.09431 -0.09691 -0.09267 -0.09527 0.00036 0.00004 0.00026 -0.00395 -0.00038 0.00011 -0.00012 -0.00040 -0.00054 0.00161 0.00004 0.00468 0.00005 -0.00001 0.00000 -0.00051 0.00340 -0.00222 -0.00831 -0.01201 -0.00050 0.00120 0.00066 -0.00229 0.00165 0.00745 -0.00153 -0.00640 0.00211 -0.00050 -0.00532 -0.00613 -0.00212 -0.00735 -0.00041 -0.00270 -0.01090 -0.00098 0.00306 -0.00544 0.01091 0.00898 0.00851 0.00658 0.05927 0.05151 0.05999 0.05222 0.09383 0.09418 0.07713 0.07748 -0.04725 -0.04220 -0.06117 -0.05612 -0.09434 -0.09712 -0.09255 -0.09533 1.86329 1.82366 3.31758 3.32371 3.31517 1.86384 1.82354 1.86318 1.86308 3.31742 1.82373 3.32172 1.82390 1.82387 1.86370 1.83771 1.87302 1.93521 1.91846 1.87041 1.83735 1.89825 1.83753 1.92861 1.85515 1.90100 1.83490 1.92433 1.89155 1.83556 3.10941 3.11011 3.11027 3.09050 3.11644 3.17816 3.20158 3.15057 3.13696 3.14510 -1.52409 2.79898 0.54040 -1.41972 -0.31328 1.74185 1.68028 -2.54777 0.42402 2.42607 2.46507 -1.81607 -2.61919 -0.60187 -0.62205 1.39527 -2.03377 -0.03927 2.18246 -2.10622 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000032 0.153308 0.052318 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.201897e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.3988796546 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) -0.0096575905 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.985818 0.000000 0.965016 1.551084 0.000000 3.161871 2.245538 3.544620 0.000000 4.327595 3.606733 4.606248 1.754516 0.000000 5.107257 4.335568 5.469918 2.278109 0.965037 0.000000 4.401302 4.209318 4.795259 3.648360 2.740195 3.155790 0.000000 3.669412 3.652210 4.097572 3.639396 3.183250 3.743845 0.986186 0.000000 4.178464 3.628761 4.514368 2.260943 0.986167 1.551166 1.754651 2.271681 0.000000 4.924627 4.813374 5.165869 4.307931 3.212739 3.673041 0.965054 1.550609 2.281115 0.000000 2.746030 1.760923 3.165140 0.986245 2.738981 3.225338 4.382442 4.192475 3.180048 5.071428 0.000000 3.176133 2.260633 3.784708 1.550466 3.171333 3.431786 4.659272 4.475087 3.555236 5.460418 0.965141 0.000000 2.741457 3.168677 3.214330 4.191695 4.400311 5.075252 2.741185 1.755299 3.676331 3.149550 4.365413 4.622042 0.000000 3.145751 3.574832 3.785266 4.626506 4.940957 5.501644 3.209930 2.281657 4.213674 3.738455 4.722788 4.792034 0.965153 0.000000 1.755450 2.252191 2.286347 3.633930 4.187254 4.928456 3.182992 2.266799 3.649211 3.666098 3.640232 3.953858 0.986225 1.550238 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:2.1771,-.7217,-.3203;1.4061,-1.3018,-.1181;2.356,-.8534,-1.2594;-.7823,-1.7401,.1297;-2.1505,-.735,-.3133;-2.8914,-.893,.2847;-1.3647,1.8611,.0758;-.379,1.8768,.1029;-1.8943,.206,-.1672;-1.6065,2.41,-.6802;.0147,-2.292,.3113;.0176,-2.426,1.2671;1.3749,1.8537,.1692;1.6842,2.0621,1.0594;1.6784,.9308,-.0005; 2.0343837 2.0313192 1.0601650 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= 6.64D-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 -382.395392417077 -382.395392417 1 3.810717797724e+02 -1.311401446561e+03 3.445377569763e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 4576 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=109650402. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1651507200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.55D-15 2.08D-09 XBig12= 2.11D+01 1.47D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.55D-15 2.08D-09 XBig12= 8.90D-01 1.77D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 7.13D-03 1.55D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 1.82D-05 4.46D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.32D-08 1.97D-05. 21 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 2.36D-11 4.92D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 2.13D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 249 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 53.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.096 0.052 54.814 0.116 -0.354 49.097 50.511 0.053 49.968 -0.049 -0.549 47.185 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1845.100S Sat Apr 22 02:56:04 2023 -19.12281 -19.12281 -19.12281 -19.12277 -19.12265 -1.02323 -1.01398 -1.01394 -0.99856 -0.99850 -0.53356 -0.53122 -0.53037 -0.53013 -0.52931 -0.42927 -0.42445 -0.39521 -0.39108 -0.37346 -0.32551 -0.32482 -0.32308 -0.32200 -0.32008 0.01162 0.05128 0.05177 0.08402 0.08990 0.11269 0.12706 0.13181 0.13330 0.14747 0.15458 0.16511 0.17083 0.18874 0.19171 0.19735 0.21190 0.21812 0.23236 0.24399 0.25132 0.26045 0.27513 0.28951 0.29021 0.32622 0.33208 0.35059 0.35522 0.40078 0.48194 0.49693 0.50543 0.52340 0.53843 0.58380 0.58751 0.60297 0.63613 0.63815 0.89409 0.94323 0.94980 0.97091 0.97462 0.98672 1.01140 1.01956 1.02206 1.02782 1.07879 1.08357 1.08871 1.10013 1.11394 1.22477 1.23359 1.25890 1.28243 1.29338 1.30005 1.30354 1.31498 1.33390 1.36450 1.36961 1.38828 1.40525 1.42325 1.44521 1.54973 1.59440 1.60682 1.61845 1.63144 1.70244 1.74406 1.75020 1.78223 1.79316 2.01712 2.02593 2.02834 2.03214 2.04892 2.26837 2.29958 2.30131 2.34603 2.35152 2.55723 2.56531 2.57534 2.58630 2.60432 2.69608 2.69978 2.73579 2.76266 2.76978 3.07014 3.08584 3.09419 3.10530 3.10647 3.11779 3.12252 3.15767 3.16090 3.18260 3.28997 3.29153 3.31687 3.32033 3.34434 3.63781 3.68706 3.69740 3.72564 3.73284 3.88243 3.89268 3.89858 3.91033 3.91896 4.97989 4.98662 4.99273 4.99594 5.00458 5.37356 5.38710 5.39036 5.40509 5.40762 5.65105 5.65379 5.66021 5.66155 5.66648 49.85758 49.86431 49.90638 49.90821 49.92579 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 -0.755510 0.436410 0.318381 0.442851 -0.756466 0.320360 -0.748478 0.430063 0.431477 0.318769 -0.755958 0.317074 -0.749301 0.317087 0.433241 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O -0.000719 -0.004629 0.000354 0.003967 0.001027 0.00000 -4.38059337e-01 2.90459261e-01 6.57521622e-01 5.50955408e+01 5.20939396e-02 5.48140600e+01 1.15709973e-01 -3.53505632e-01 4.90965975e+01 -23.0499 -17.7601 -10.4990 -0.0016 -0.0009 0.0009 22.3034 26.2701 52.1083 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 16.4506 22.3266 52.0993 58.0705 177.1203 210.6687 212.5809 222.7865 233.2089 243.4718 260.8608 265.4757 268.0438 270.3957 408.1611 436.3067 445.4099 470.7620 492.5207 653.2566 692.0332 787.7701 797.1532 866.7776 1602.1424 1611.5372 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0.181289 0.417433 9 0.148044e+01 0.170391 0.392339 10 0.144685e+01 0.160424 0.369390 11 0.139662e+01 0.145078 0.334055 12 0.138453e+01 0.141301 0.325358 13 0.137800e+01 0.139249 0.320633 14 0.137215e+01 0.137401 0.316377 15 0.116212e+01 0.065252 0.150247 16 0.113868e+01 0.056400 0.129867 17 0.113193e+01 0.053820 0.123924 18 0.111499e+01 0.047271 0.108846 19 0.110236e+01 0.042322 0.097450 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.414644e+06 5.617676 12.935176 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1134 0.7383 1.6713 2.1396 -32.7844 -37.5366 -27.1286 0.3635 -2.5083 -4.7068 -0.3012 -5.0534 5.3546 0.3635 -2.5083 -4.7068 -28.0633 17.4836 3.4411 -6.8995 -1.0038 2.5354 11.7172 -3.1756 8.8467 22.2504 -540.5442 -616.5593 -40.7135 25.9785 -40.9005 -17.1285 -35.4212 -7.4147 -6.7505 -186.9436 -85.8801 -73.2312 -2.6427 26.4040 -2.6364 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3953924 5.569E-9 5.496E-5 0.1198763 0.133038 -382.2623544 -382.2614102 -382.3158388 4.0240783,-3.5593493,-0.464729,-1.9616962,3.2655897,1.3235798 C01[X(H10O5)] -0.2980323 0.2836801 -0.7343702 -0.9962207 -0.238351 0.0401098 -0.2612656 -0.8616625 -0.0684407 0.0461323 -0.0514921 -1.0772794 0.6587172 0.2797986 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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:-.2196,.6397,2.2116;-.7641,-.0447,1.7567;.3918,.1475,2.773;-1.259,-1.437,.0659;-.2685,-1.8637,-1.318;-.8245,-2.0584,-2.0824;1.185,.3714,-1.9509;1.1832,.965,-1.1634;.2544,-1.0673,-1.5727;2.1122,.1477,-2.098;-1.7567,-1.2102,.8865;-2.5568,-.7642,.5825;1.1326,2.0004,.2531;.6127,2.794,.0757;.6439,1.5252,.9658; Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2196,.6397,2.2116;-.7641,-.0447,1.7567;.3918,.1475,2.773;-1.259,-1.437,.0659;-.2685,-1.8637,-1.318;-.8245,-2.0584,-2.0824;1.185,.3714,-1.9509;1.1832,.965,-1.1634;.2544,-1.0673,-1.5727;2.1122,.1477,-2.098;-1.7567,-1.2102,.8865;-2.5568,-.7642,.5825;1.1326,2.0004,.2531;.6127,2.794,.0757;.6439,1.5252,.9658; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-solo/ CONF13 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.3988796546 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) -0.0096575905 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.985818 0.000000 0.965016 1.551084 0.000000 3.161871 2.245538 3.544620 0.000000 4.327595 3.606733 4.606248 1.754516 0.000000 5.107257 4.335568 5.469918 2.278109 0.965037 0.000000 4.401302 4.209318 4.795259 3.648360 2.740195 3.155790 0.000000 3.669412 3.652210 4.097572 3.639396 3.183250 3.743845 0.986186 0.000000 4.178464 3.628761 4.514368 2.260943 0.986167 1.551166 1.754651 2.271681 0.000000 4.924627 4.813374 5.165869 4.307931 3.212739 3.673041 0.965054 1.550609 2.281115 0.000000 2.746030 1.760923 3.165140 0.986245 2.738981 3.225338 4.382442 4.192475 3.180048 5.071428 0.000000 3.176133 2.260633 3.784708 1.550466 3.171333 3.431786 4.659272 4.475087 3.555236 5.460418 0.965141 0.000000 2.741457 3.168677 3.214330 4.191695 4.400311 5.075252 2.741185 1.755299 3.676331 3.149550 4.365413 4.622042 0.000000 3.145751 3.574832 3.785266 4.626506 4.940957 5.501644 3.209930 2.281657 4.213674 3.738455 4.722788 4.792034 0.965153 0.000000 1.755450 2.252191 2.286347 3.633930 4.187254 4.928456 3.182992 2.266799 3.649211 3.666098 3.640232 3.953858 0.986225 1.550238 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:2.1771,-.7217,-.3203;1.4061,-1.3018,-.1181;2.356,-.8534,-1.2594;-.7823,-1.7401,.1297;-2.1505,-.735,-.3133;-2.8914,-.893,.2847;-1.3647,1.8611,.0758;-.379,1.8768,.1029;-1.8943,.206,-.1672;-1.6065,2.41,-.6802;.0147,-2.292,.3113;.0176,-2.426,1.2671;1.3749,1.8537,.1692;1.6842,2.0621,1.0594;1.6784,.9308,-.0005; 2.0343837 2.0313192 1.0601650 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= 6.64D-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 -382.395392417076 -382.395392417 1 3.810718029703e+02 -1.311401453455e+03 3.445377406726e+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. PT58.200S Sat Apr 22 02:56:21 2023 -19.12281 -19.12281 -19.12281 -19.12277 -19.12265 -1.02323 -1.01398 -1.01394 -0.99856 -0.99850 -0.53356 -0.53122 -0.53037 -0.53013 -0.52931 -0.42927 -0.42445 -0.39521 -0.39108 -0.37346 -0.32551 -0.32482 -0.32308 -0.32200 -0.32008 0.01162 0.05128 0.05177 0.08402 0.08990 0.11269 0.12706 0.13181 0.13330 0.14747 0.15458 0.16511 0.17083 0.18874 0.19170 0.19735 0.21190 0.21812 0.23236 0.24399 0.25132 0.26045 0.27513 0.28951 0.29021 0.32622 0.33208 0.35059 0.35522 0.40078 0.48194 0.49693 0.50543 0.52340 0.53843 0.58380 0.58750 0.60297 0.63613 0.63815 0.89409 0.94323 0.94980 0.97091 0.97462 0.98672 1.01140 1.01956 1.02206 1.02782 1.07879 1.08357 1.08871 1.10013 1.11394 1.22477 1.23359 1.25890 1.28243 1.29338 1.30005 1.30354 1.31498 1.33390 1.36450 1.36961 1.38828 1.40525 1.42325 1.44521 1.54973 1.59440 1.60682 1.61845 1.63144 1.70244 1.74406 1.75020 1.78223 1.79316 2.01712 2.02593 2.02834 2.03214 2.04892 2.26837 2.29958 2.30131 2.34603 2.35152 2.55723 2.56531 2.57534 2.58630 2.60432 2.69608 2.69978 2.73579 2.76266 2.76978 3.07014 3.08584 3.09419 3.10530 3.10646 3.11779 3.12252 3.15767 3.16090 3.18260 3.28997 3.29153 3.31687 3.32033 3.34434 3.63781 3.68706 3.69739 3.72564 3.73284 3.88243 3.89268 3.89858 3.91033 3.91896 4.97989 4.98662 4.99273 4.99594 5.00458 5.37356 5.38709 5.39036 5.40509 5.40762 5.65105 5.65379 5.66021 5.66155 5.66648 49.85758 49.86431 49.90638 49.90821 49.92579 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 -0.755510 0.436410 0.318381 0.442851 -0.756466 0.320360 -0.748479 0.430064 0.431478 0.318769 -0.755957 0.317074 -0.749302 0.317088 0.433242 0.00000 -1.1134 0.7383 1.6713 2.1396 -32.7844 -37.5366 -27.1286 0.3635 -2.5083 -4.7068 -0.3012 -5.0534 5.3546 0.3635 -2.5083 -4.7068 -28.0633 17.4836 3.4411 -6.8995 -1.0038 2.5354 11.7172 -3.1756 8.8467 22.2504 -540.5440 -616.5591 -40.7134 25.9785 -40.9005 -17.1285 -35.4211 -7.4147 -6.7505 -186.9435 -85.8801 -73.2311 -2.6427 26.4040 -2.6364 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3953924 RMSD=8.157e-09 Dipole=-0.298033,0.2836799,-0.7343694 Quadrupole=4.0240759,-3.5593473,-0.4647287,-1.9616981,3.2655876,1.3235796 PG=C01 [X(H10O5)] 0 -0.2195590159 0.6397299652 2.2116205016 0 -0.7640538062 -0.0446855873 1.7567158899 0 0.3918465137 0.1474931482 2.7729954955 0 -1.2589692476 -1.4370074441 0.0658765838 0 -0.2684932501 -1.8637126665 -1.3180338092 0 -0.8245458402 -2.058360011 -2.0823730312 0 1.1849808022 0.3713581908 -1.9509153831 0 1.1832144463 0.9650195963 -1.1634343479 0 0.2544140972 -1.0673148503 -1.572677534 0 2.1121653276 0.147703276 -2.0980110447 0 -1.7566854684 -1.2101620662 0.8865459497 0 -2.5568108246 -0.7642231585 0.5825138872 0 1.1325843876 2.0003945297 0.2530787168 0 0.6127122315 2.7939817172 0.0756720524 0 0.643928325 1.5251720422 0.9658322659 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2196,.6397,2.2116;-.7641,-.0447,1.7567;.3918,.1475,2.773;-1.259,-1.437,.0659;-.2685,-1.8637,-1.318;-.8245,-2.0584,-2.0824;1.185,.3714,-1.9509;1.1832,.965,-1.1634;.2544,-1.0673,-1.5727;2.1122,.1477,-2.098;-1.7567,-1.2102,.8865;-2.5568,-.7642,.5825;1.1326,2.0004,.2531;.6127,2.794,.0757;.6439,1.5252,.9658; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 5H2O-solo/ CONF13 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.3988796546 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) -0.0096575905 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.985818 0.000000 0.965016 1.551084 0.000000 3.161871 2.245538 3.544620 0.000000 4.327595 3.606733 4.606248 1.754516 0.000000 5.107257 4.335568 5.469918 2.278109 0.965037 0.000000 4.401302 4.209318 4.795259 3.648360 2.740195 3.155790 0.000000 3.669412 3.652210 4.097572 3.639396 3.183250 3.743845 0.986186 0.000000 4.178464 3.628761 4.514368 2.260943 0.986167 1.551166 1.754651 2.271681 0.000000 4.924627 4.813374 5.165869 4.307931 3.212739 3.673041 0.965054 1.550609 2.281115 0.000000 2.746030 1.760923 3.165140 0.986245 2.738981 3.225338 4.382442 4.192475 3.180048 5.071428 0.000000 3.176133 2.260633 3.784708 1.550466 3.171333 3.431786 4.659272 4.475087 3.555236 5.460418 0.965141 0.000000 2.741457 3.168677 3.214330 4.191695 4.400311 5.075252 2.741185 1.755299 3.676331 3.149550 4.365413 4.622042 0.000000 3.145751 3.574832 3.785266 4.626506 4.940957 5.501644 3.209930 2.281657 4.213674 3.738455 4.722788 4.792034 0.965153 0.000000 1.755450 2.252191 2.286347 3.633930 4.187254 4.928456 3.182992 2.266799 3.649211 3.666098 3.640232 3.953858 0.986225 1.550238 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:2.1771,-.7217,-.3203;1.4061,-1.3018,-.1181;2.356,-.8534,-1.2594;-.7823,-1.7401,.1297;-2.1505,-.735,-.3133;-2.8914,-.893,.2847;-1.3647,1.8611,.0758;-.379,1.8768,.1029;-1.8943,.206,-.1672;-1.6065,2.41,-.6802;.0147,-2.292,.3113;.0176,-2.426,1.2671;1.3749,1.8537,.1692;1.6842,2.0621,1.0594;1.6784,.9308,-.0005; 2.0343837 2.0313192 1.0601650 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= 6.64D-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 -382.395392417076 -382.395392417 1 3.810718029703e+02 -1.311401453455e+03 3.445377406726e+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 8.0292 154.42 0.0088 0.000 25 26 0.67853 -382.100323454 2 Singlet-A 8.0735 153.57 0.0295 0.000 21 28 -0.11051 24 26 0.67663 3 Singlet-A 8.1189 152.71 0.0724 0.000 23 26 0.66950 4 Singlet-A 8.1571 152.00 0.1564 0.000 22 26 0.67258 5 Singlet-A 8.1788 151.59 0.1703 0.000 21 26 0.66604 24 28 -0.11507 6 Singlet-A 9.1524 135.47 0.0213 0.000 21 27 -0.12602 22 27 -0.15374 24 26 -0.10649 24 27 0.23031 25 27 0.56149 7 Singlet-A 9.2101 134.62 0.0124 0.000 20 26 -0.18226 21 26 0.10648 21 28 0.33814 22 27 0.12578 23 27 0.16765 23 28 -0.21717 24 28 0.39171 25 27 0.11816 8 Singlet-A 9.2175 134.51 0.0094 0.000 21 28 0.12764 22 27 -0.15984 24 28 -0.21259 25 26 -0.11958 25 28 0.57280 9 Singlet-A 9.2231 134.43 0.0065 0.000 22 28 0.18595 22 29 0.12483 23 26 0.13110 23 27 0.39759 23 28 0.21751 24 27 0.36030 25 27 -0.19011 10 Singlet-A 9.2329 134.29 0.0199 0.000 20 26 -0.20859 21 26 -0.14030 21 27 0.14699 22 26 0.10544 22 27 0.32914 22 28 -0.11015 23 28 0.40993 24 27 -0.14028 25 27 0.15643 25 29 -0.14621 11 Singlet-A 9.3410 132.73 0.0344 0.000 20 26 -0.10241 21 27 0.12636 22 28 -0.18932 23 27 -0.37682 24 27 0.43595 24 28 0.17139 25 28 0.19775 12 Singlet-A 9.3651 132.39 0.0370 0.000 20 26 0.18310 21 27 -0.15390 21 28 -0.13830 22 28 0.28321 23 27 -0.14431 23 28 0.28536 24 27 -0.15052 24 28 0.39594 25 28 0.19444 13 Singlet-A 9.3859 132.10 0.0149 0.000 20 26 0.15623 21 27 -0.26620 21 28 0.37373 22 27 0.22309 22 28 0.26619 23 27 -0.22191 24 27 0.16816 24 28 -0.19426 14 Singlet-A 9.4027 131.86 0.0057 0.000 21 27 -0.17011 21 28 -0.34940 22 27 0.43385 23 27 0.14945 23 28 -0.24553 25 28 0.19573 15 Singlet-A 9.4105 131.75 0.0056 0.000 21 27 0.47567 22 28 0.39930 23 28 -0.19053 25 27 0.20040 16 Singlet-A 9.5682 129.58 0.0028 0.000 20 26 0.57070 21 27 0.22695 21 28 0.10647 22 27 0.10208 22 28 -0.25194 17 Singlet-A 9.9318 124.84 0.0544 0.000 19 26 0.60358 20 27 -0.15214 20 28 0.12100 22 29 0.13212 25 29 0.17113 18 Singlet-A 9.9870 124.15 0.0012 0.000 19 26 -0.23649 22 27 0.13861 22 29 0.19879 23 29 -0.20552 24 29 -0.23154 25 29 0.46553 19 Singlet-A 10.0265 123.66 0.0794 0.000 18 26 0.43201 19 26 -0.10217 20 27 0.13219 20 28 0.12075 21 29 0.25863 23 29 0.28190 25 28 0.10260 25 29 0.18105 25 30 0.16951 20 Singlet-A 10.0605 123.24 0.0061 0.000 18 26 0.11548 21 29 -0.15956 21 30 -0.10934 22 29 0.49136 23 27 -0.11850 23 30 -0.12641 24 29 0.34163 PT1763.300S Sat Apr 22 03:03:44 2023 -19.12281 -19.12281 -19.12281 -19.12277 -19.12265 -1.02323 -1.01398 -1.01394 -0.99856 -0.99850 -0.53356 -0.53122 -0.53037 -0.53013 -0.52931 -0.42927 -0.42445 -0.39521 -0.39108 -0.37346 -0.32551 -0.32482 -0.32308 -0.32200 -0.32008 0.01162 0.05128 0.05177 0.08402 0.08990 0.11269 0.12706 0.13181 0.13330 0.14747 0.15458 0.16511 0.17083 0.18874 0.19170 0.19735 0.21190 0.21812 0.23236 0.24399 0.25132 0.26045 0.27513 0.28951 0.29021 0.32622 0.33208 0.35059 0.35522 0.40078 0.48194 0.49693 0.50543 0.52340 0.53843 0.58380 0.58750 0.60297 0.63613 0.63815 0.89409 0.94323 0.94980 0.97091 0.97462 0.98672 1.01140 1.01956 1.02206 1.02782 1.07879 1.08357 1.08871 1.10013 1.11394 1.22477 1.23359 1.25890 1.28243 1.29338 1.30005 1.30354 1.31498 1.33390 1.36450 1.36961 1.38828 1.40525 1.42325 1.44521 1.54973 1.59440 1.60682 1.61845 1.63144 1.70244 1.74406 1.75020 1.78223 1.79316 2.01712 2.02593 2.02834 2.03214 2.04892 2.26837 2.29958 2.30131 2.34603 2.35152 2.55723 2.56531 2.57534 2.58630 2.60432 2.69608 2.69978 2.73579 2.76266 2.76978 3.07014 3.08584 3.09419 3.10530 3.10646 3.11779 3.12252 3.15767 3.16090 3.18260 3.28997 3.29153 3.31687 3.32033 3.34434 3.63781 3.68706 3.69739 3.72564 3.73284 3.88243 3.89268 3.89858 3.91033 3.91896 4.97989 4.98662 4.99273 4.99594 5.00458 5.37356 5.38709 5.39036 5.40509 5.40762 5.65105 5.65379 5.66021 5.66155 5.66648 49.85758 49.86431 49.90638 49.90821 49.92579 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 -0.755510 0.436410 0.318381 0.442851 -0.756466 0.320360 -0.748479 0.430064 0.431478 0.318769 -0.755957 0.317074 -0.749302 0.317088 0.433242 -0.00000 -1.1134 0.7383 1.6713 2.1396 -32.7844 -37.5366 -27.1286 0.3635 -2.5083 -4.7068 -0.3012 -5.0534 5.3546 0.3635 -2.5083 -4.7068 -28.0633 17.4836 3.4411 -6.8995 -1.0038 2.5354 11.7172 -3.1756 8.8467 22.2504 -540.5440 -616.5591 -40.7134 25.9785 -40.9005 -17.1285 -35.4211 -7.4147 -6.7505 -186.9435 -85.8801 -73.2311 -2.6427 26.4040 -2.6364 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3953924 RMSD=8.157e-09 PG=C01[X(H10O5)] 0 -0.2195590159 0.6397299652 2.2116205016 0 -0.7640538062 -0.0446855873 1.7567158899 0 0.3918465137 0.1474931482 2.7729954955 0 -1.2589692476 -1.4370074441 0.0658765838 0 -0.2684932501 -1.8637126665 -1.3180338092 0 -0.8245458402 -2.058360011 -2.0823730312 0 1.1849808022 0.3713581908 -1.9509153831 0 1.1832144463 0.9650195963 -1.1634343479 0 0.2544140972 -1.0673148503 -1.572677534 0 2.1121653276 0.147703276 -2.0980110447 0 -1.7566854684 -1.2101620662 0.8865459497 0 -2.5568108246 -0.7642231585 0.5825138872 0 1.1325843876 2.0003945297 0.2530787168 0 0.6127122315 2.7939817172 0.0756720524 0 0.643928325 1.5251720422 0.9658322659 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.2196,.6397,2.2116;-.7641,-.0447,1.7567;.3918,.1475,2.773;-1.259,-1.437,.0659;-.2685,-1.8637,-1.318;-.8245,-2.0584,-2.0824;1.185,.3714,-1.9509;1.1832,.965,-1.1634;.2544,-1.0673,-1.5727;2.1122,.1477,-2.098;-1.7567,-1.2102,.8865;-2.5568,-.7642,.5825;1.1326,2.0004,.2531;.6127,2.794,.0757;.6439,1.5252,.9658; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-solo/ CONF13 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 285 A 285 400 315 25 25 203.3988796546 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) -0.0096575905 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.985818 0.000000 0.965016 1.551084 0.000000 3.161871 2.245538 3.544620 0.000000 4.327595 3.606733 4.606248 1.754516 0.000000 5.107257 4.335568 5.469918 2.278109 0.965037 0.000000 4.401302 4.209318 4.795259 3.648360 2.740195 3.155790 0.000000 3.669412 3.652210 4.097572 3.639396 3.183250 3.743845 0.986186 0.000000 4.178464 3.628761 4.514368 2.260943 0.986167 1.551166 1.754651 2.271681 0.000000 4.924627 4.813374 5.165869 4.307931 3.212739 3.673041 0.965054 1.550609 2.281115 0.000000 2.746030 1.760923 3.165140 0.986245 2.738981 3.225338 4.382442 4.192475 3.180048 5.071428 0.000000 3.176133 2.260633 3.784708 1.550466 3.171333 3.431786 4.659272 4.475087 3.555236 5.460418 0.965141 0.000000 2.741457 3.168677 3.214330 4.191695 4.400311 5.075252 2.741185 1.755299 3.676331 3.149550 4.365413 4.622042 0.000000 3.145751 3.574832 3.785266 4.626506 4.940957 5.501644 3.209930 2.281657 4.213674 3.738455 4.722788 4.792034 0.965153 0.000000 1.755450 2.252191 2.286347 3.633930 4.187254 4.928456 3.182992 2.266799 3.649211 3.666098 3.640232 3.953858 0.986225 1.550238 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:2.1771,-.7217,-.3203;1.4061,-1.3018,-.1181;2.356,-.8534,-1.2594;-.7823,-1.7401,.1297;-2.1505,-.735,-.3133;-2.8914,-.893,.2847;-1.3647,1.8611,.0758;-.379,1.8768,.1029;-1.8943,.206,-.1672;-1.6065,2.41,-.6802;.0147,-2.292,.3113;.0176,-2.426,1.2671;1.3749,1.8537,.1692;1.6842,2.0621,1.0594;1.6784,.9308,-.0005; 2.0343837 2.0313192 1.0601650 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 285 RedAO= T EigKep= 4.63D-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 -382.399346431293 -382.408877006736 -0.009530575443 -382.408920403337 -0.000043396602 -382.408929093525 -0.000008690187 -382.408934107514 -0.000005013989 -382.408934142572 -0.000000035058 -382.408934142627 -0.000000000055 -382.408934142691 -0.000000000064 -382.408934142690 0.000000000001 -382.408934143 9 3.810414936486e+02 -1.311474307277e+03 3.446273620908e+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. PT430.500S Sat Apr 22 03:05:47 2023 -19.12259 -19.12258 -19.12257 -19.12255 -19.12244 -1.02226 -1.01299 -1.01294 -0.99750 -0.99743 -0.53246 -0.53012 -0.52927 -0.52906 -0.52823 -0.42937 -0.42456 -0.39545 -0.39130 -0.37386 -0.32579 -0.32508 -0.32343 -0.32219 -0.32041 0.01038 0.04973 0.05043 0.08152 0.08815 0.11181 0.12637 0.13065 0.13210 0.14645 0.15338 0.16358 0.16971 0.18643 0.18895 0.19533 0.20979 0.21592 0.22903 0.24127 0.24916 0.25732 0.27023 0.28699 0.28822 0.31826 0.32365 0.34090 0.34586 0.38396 0.46120 0.48131 0.48779 0.50056 0.51796 0.53111 0.55262 0.56183 0.57445 0.58078 0.59788 0.60941 0.61632 0.65415 0.66501 0.69577 0.70312 0.71932 0.74324 0.78161 0.79153 0.79838 0.80581 0.82630 0.83901 0.84204 0.85495 0.86449 0.87637 0.88778 0.92322 0.93011 0.93790 0.94829 0.95568 1.00125 1.02160 1.02843 1.03124 1.03450 1.05654 1.06702 1.08263 1.09002 1.10638 1.12514 1.13727 1.14030 1.15618 1.15872 1.18637 1.20395 1.21739 1.23803 1.25613 1.26947 1.28740 1.31216 1.32844 1.33239 1.36062 1.38492 1.48294 1.51535 1.52083 1.53512 1.54965 1.56565 1.58250 1.58696 1.59507 1.61135 1.62752 1.65389 1.76173 1.80877 1.83568 1.84616 1.89424 1.91918 2.19433 2.19978 2.23267 2.23513 2.23812 2.65456 2.69299 2.69957 2.74087 2.75288 2.76569 2.80042 2.81808 2.82623 2.86688 3.03785 3.10253 3.12088 3.13610 3.14902 3.16354 3.18019 3.19740 3.25271 3.28060 3.28253 3.30705 3.31769 3.37609 3.38381 3.40278 3.42499 3.44101 3.45453 3.46456 3.49152 3.50486 3.56241 3.56789 3.60824 3.77343 3.78735 3.79094 3.80260 3.81447 3.99723 4.01224 4.01952 4.02265 4.03642 4.14580 4.15641 4.21117 4.22721 4.26272 4.28698 4.28919 4.29803 4.31964 4.33014 4.61864 4.62374 4.63595 4.64936 4.66527 4.81673 4.82609 4.84392 4.85688 4.86562 5.04658 5.05058 5.08488 5.09023 5.10101 5.12744 5.12930 5.13513 5.14354 5.16961 5.26607 5.27758 5.27820 5.28189 5.28879 5.35087 5.35957 5.37234 5.41284 5.42065 5.42827 5.44901 5.45302 5.46193 5.46660 5.57591 5.57830 5.58073 5.58190 5.58640 5.64057 5.66855 5.67475 5.69073 5.70259 5.77294 5.78947 5.79034 5.90004 5.91000 6.90360 6.91092 6.97556 6.98121 6.98946 6.99167 7.00663 7.04389 7.04623 7.09946 14.38435 14.38678 14.38702 14.38840 14.38926 14.39558 14.40044 14.40188 14.40686 14.41144 14.42841 14.43537 14.43790 14.45050 14.45350 14.65643 14.65755 14.66211 14.66772 14.67072 15.05879 15.06013 15.06286 15.06374 15.06751 49.99590 50.00331 50.00570 50.00701 50.01301 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 -0.799350 0.502086 0.297188 0.505719 -0.798866 0.298585 -0.797818 0.498707 0.498405 0.299037 -0.800513 0.296145 -0.797136 0.297495 0.500314 -0.00000 -1.0531 0.7026 1.5821 2.0263 -32.4179 -36.9722 -27.0256 0.3408 -2.3966 -4.4928 -0.2793 -4.8336 5.1130 0.3408 -2.3966 -4.4928 -27.0910 16.8347 3.3210 -6.6323 -0.9719 2.4822 11.4221 -3.0790 8.3882 21.4158 -537.2777 -610.6662 -40.2605 25.1942 -40.0479 -16.7111 -34.4172 -7.1588 -6.4559 -185.7164 -85.2122 -72.8499 -2.2915 26.1072 -2.5625 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.4089341 RMSD=1.075e-09 Dipole=-0.2811517,0.2696591,-0.6955389 Quadrupole=3.8385249,-3.402151,-0.4363739,-1.8771171,3.118277,1.2664089 PG=C01 [X(H10O5)] 0 -0.2195590159 0.6397299652 2.2116205016 0 -0.7640538062 -0.0446855873 1.7567158899 0 0.3918465137 0.1474931482 2.7729954955 0 -1.2589692476 -1.4370074441 0.0658765838 0 -0.2684932501 -1.8637126665 -1.3180338092 0 -0.8245458402 -2.058360011 -2.0823730312 0 1.1849808022 0.3713581908 -1.9509153831 0 1.1832144463 0.9650195963 -1.1634343479 0 0.2544140972 -1.0673148503 -1.572677534 0 2.1121653276 0.147703276 -2.0980110447 0 -1.7566854684 -1.2101620662 0.8865459497 0 -2.5568108246 -0.7642231585 0.5825138872 0 1.1325843876 2.0003945297 0.2530787168 0 0.6127122315 2.7939817172 0.0756720524 0 0.643928325 1.5251720422 0.9658322659