Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF163 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.298,2.7742,-.2622;.2586,2.2364,.3486;-.7382,3.4107,.3094;2.6227,1.2571,-1.3451;-2.1822,.833,-.6718;-2.9943,1.1789,-.2899;-1.0195,-3.3332,.6866;-.2728,-3.7353,1.1418;-1.5359,1.5688,-.584;-.7271,-3.2661,-.2283;2.7644,.4431,-.8517;2.0822,-.1666,-1.1983;.6641,-1.2118,-1.5818;.0977,-.6942,-2.1636;.232,-1.1454,-.7232;-1.0233,-.6044,1.42;-1.4934,-.1673,.6815;-1.0055,-1.5512,1.1881;1.1596,1.1323,1.3405;1.7814,.8436,.6441;.4827,.4279,1.3882; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071491/Gau-34786.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071491/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-solo/ CONF163 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 -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 R16 R17 R18 R19 R20 R21 1 1 1 2 4 5 5 5 7 7 7 11 11 12 13 13 16 16 16 19 19 2 3 9 19 11 6 9 17 8 10 18 12 20 13 14 15 17 18 21 20 21 0.986 0.962 1.7576 1.7363 0.9624 0.9618 0.9832 1.8184 0.9625 0.9628 1.8513 0.9783 1.8341 1.8029 0.9629 0.9635 0.9784 0.9749 1.8262 0.9773 0.9781 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|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 6 6 9 8 8 10 4 4 12 12 12 14 17 17 18 2 2 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 9 9 9 17 17 10 18 18 12 20 20 14 15 15 18 21 21 20 21 21 104.5452 97.8699 103.9046 104.5014 102.8356 95.5252 104.0548 105.5534 100.8377 104.0527 98.8894 92.9439 106.2313 97.0842 103.7455 105.2543 97.5031 121.9857 96.3722 97.2819 105.2061 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|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 1 11 5 7 11 16 1 1 11 5 7 11 16 2 9 12 17 18 20 21 2 9 12 17 18 20 21 19 5 13 16 16 19 19 19 5 13 16 16 19 19 4 12 1 2 11 5 9 4 12 1 2 11 5 9 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 178.7882 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 176.7477 173.0296 171.6617 180.1664 172.2942 170.1614 186.5696 173.5379 187.0848 179.9123 177.4377 185.6011 173.1846 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 2 3 3 3 3 9 9 6 6 9 9 8 8 10 10 4 4 20 20 4 4 12 12 17 17 18 18 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 11 11 11 11 11 16 16 16 16 5 5 5 5 19 19 19 19 16 16 16 16 16 16 16 16 13 13 13 13 19 19 19 19 19 19 19 19 6 17 6 17 20 21 20 21 18 21 18 21 17 21 17 21 14 15 14 15 2 21 2 21 2 20 2 20 114.75 11.1256 8.2574 -95.367 -157.8418 96.2524 96.2448 -9.661 114.5246 -120.3869 -139.8526 -14.7641 155.6948 47.2898 47.5786 -60.8264 -3.6339 -109.138 94.6416 -10.8624 24.0367 121.6766 -80.3099 17.33 14.5697 -82.3174 126.8917 30.0046 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|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 245 A 238 A 364 245 376.0469339236 21 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= 238 RedAO= T EigKep= 2.77D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 48 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00248 0.00340 0.00450 0.00471 0.00644 0.00840 0.00899 0.01102 0.01206 0.01378 0.02100 0.02276 0.02763 0.03191 0.03636 0.03759 0.03913 0.04454 0.04779 0.05206 0.05447 0.05608 0.05740 0.05817 0.06226 0.06446 0.06680 0.07095 0.07430 0.07629 0.08173 0.09175 0.09915 0.11156 0.13516 0.14141 0.15777 0.16573 0.22701 0.30314 0.47063 0.49200 0.50901 0.51444 0.52579 0.53422 0.53950 0.54900 0.55032 0.55193 0.55347 0.56416 0.58156 0.71114 2.31839 2.96306 -7.83789576e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.86958 1.82389 3.41713 3.32861 1.82384 1.82366 1.85362 3.51031 1.82418 1.85350 3.44894 1.85028 3.50118 3.45685 1.82312 1.85783 1.85022 1.85361 3.45495 1.85110 1.85735 1.85886 1.75760 2.12930 1.83431 1.93062 1.64219 1.82809 1.87039 1.76573 1.83407 1.93756 1.65520 2.22666 1.79441 1.86402 1.82143 1.71037 1.69330 1.72756 1.65286 1.82707 3.10376 2.91504 2.95213 2.99161 3.05938 2.98385 2.98361 3.41749 3.07471 3.34386 3.18774 3.07646 3.21926 3.21934 1.38083 -0.54764 -0.66413 -2.59260 -1.72551 2.72728 2.28909 0.45869 3.10991 -1.46571 -1.31000 0.39756 2.86484 1.13516 0.96768 -0.76199 0.72725 -1.43224 2.66541 0.50592 1.44884 3.11647 -0.41722 1.25041 -0.41813 -2.14334 1.41511 -0.31010 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -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 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00008 0.00000 -0.00038 0.00054 0.00001 0.00001 0.00005 -0.00039 0.00001 0.00002 -0.00043 0.00000 0.00087 0.00002 -0.00001 -0.00001 0.00004 0.00004 0.00033 -0.00003 -0.00001 0.00003 0.00034 -0.00012 -0.00004 -0.00027 0.00003 -0.00002 0.00009 0.00007 -0.00005 -0.00020 -0.00015 0.00025 0.00010 0.00009 -0.00007 -0.00031 0.00017 0.00002 0.00002 -0.00009 -0.00001 0.00018 0.00020 0.00044 0.00019 -0.00018 -0.00008 0.00030 -0.00074 -0.00023 0.00053 -0.00003 -0.00011 0.00001 -0.00018 0.00014 -0.00030 0.00002 -0.00027 -0.00017 -0.00035 -0.00025 0.00018 0.00034 0.00019 0.00034 0.00011 0.00037 0.00005 0.00031 0.00036 -0.00008 0.00014 -0.00030 -0.00008 -0.00009 0.00007 0.00007 -0.00018 -0.00019 -0.00027 -0.00028 -0.00001 0.00000 -0.00012 0.00014 0.00001 0.00000 0.00002 0.00019 0.00000 0.00002 0.00019 -0.00001 -0.00012 0.00021 0.00000 0.00000 -0.00000 -0.00001 -0.00041 0.00001 0.00003 0.00007 -0.00002 -0.00003 -0.00002 -0.00024 -0.00013 -0.00001 -0.00001 -0.00003 -0.00006 -0.00029 -0.00004 0.00016 -0.00005 -0.00005 0.00003 -0.00020 0.00006 -0.00009 -0.00001 0.00002 0.00012 -0.00009 -0.00004 0.00028 0.00003 0.00015 0.00009 0.00006 0.00019 0.00005 -0.00019 -0.00023 -0.00000 -0.00003 -0.00042 -0.00011 -0.00051 -0.00021 0.00016 0.00016 0.00019 0.00018 0.00002 0.00009 -0.00005 0.00001 -0.00005 0.00015 -0.00002 0.00018 0.00057 0.00057 0.00022 0.00021 -0.00019 -0.00020 -0.00008 -0.00009 0.00005 0.00013 0.00007 0.00014 -0.00009 0.00001 -0.00050 0.00067 0.00002 0.00001 0.00006 -0.00020 0.00001 0.00004 -0.00025 -0.00001 0.00075 0.00023 -0.00000 -0.00001 0.00004 0.00003 -0.00007 -0.00002 0.00002 0.00009 0.00032 -0.00015 -0.00006 -0.00050 -0.00009 -0.00003 0.00008 0.00004 -0.00011 -0.00049 -0.00020 0.00040 0.00005 0.00004 -0.00003 -0.00051 0.00023 -0.00006 0.00001 -0.00008 0.00011 0.00009 0.00015 0.00072 0.00022 -0.00004 0.00001 0.00037 -0.00055 -0.00018 0.00035 -0.00025 -0.00012 -0.00002 -0.00060 0.00003 -0.00081 -0.00019 -0.00011 -0.00002 -0.00016 -0.00007 0.00020 0.00042 0.00013 0.00035 0.00006 0.00053 0.00002 0.00049 0.00093 0.00049 0.00036 -0.00009 -0.00028 -0.00029 -0.00001 -0.00002 -0.00013 -0.00007 -0.00020 -0.00014 1.86950 1.82390 3.41663 3.32928 1.82386 1.82367 1.85368 3.51010 1.82419 1.85354 3.44870 1.85027 3.50193 3.45709 1.82311 1.85782 1.85026 1.85364 3.45487 1.85107 1.85737 1.85895 1.75791 2.12915 1.83425 1.93012 1.64209 1.82806 1.87048 1.76578 1.83396 1.93707 1.65500 2.22706 1.79446 1.86406 1.82139 1.70985 1.69352 1.72750 1.65287 1.82699 3.10387 2.91513 2.95229 2.99233 3.05961 2.98381 2.98362 3.41786 3.07416 3.34368 3.18808 3.07621 3.21914 3.21932 1.38023 -0.54762 -0.66495 -2.59280 -1.72562 2.72727 2.28892 0.45862 3.11011 -1.46529 -1.30987 0.39791 2.86489 1.13569 0.96770 -0.76150 0.72818 -1.43175 2.66577 0.50583 1.44856 3.11618 -0.41722 1.25039 -0.41826 -2.14341 1.41491 -0.31024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.001562 0.000430 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.915016e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 5 5 5 7 7 7 11 11 12 13 13 16 16 16 19 19 2 3 9 19 11 6 9 17 8 10 18 12 20 13 14 15 17 18 21 20 21 0.9893 0.9652 1.8083 1.7614 0.9651 0.965 0.9809 1.8576 0.9653 0.9808 1.8251 0.9791 1.8527 1.8293 0.9648 0.9831 0.9791 0.9809 1.8283 0.9796 0.9829 -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|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 6 6 9 8 8 10 4 4 12 12 12 14 17 17 18 2 2 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 9 9 9 17 17 10 18 18 12 20 20 14 15 15 18 21 21 20 21 21 106.5048 100.7029 121.9998 105.0984 110.6163 94.0905 104.7416 107.1657 101.169 105.0845 111.0142 94.8358 127.5782 102.8121 106.8006 104.3601 97.9968 97.0189 98.9819 94.702 104.6832 -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|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 1 11 5 7 11 16 1 1 11 5 7 11 2 9 12 17 18 20 21 2 9 12 17 18 20 19 5 13 16 16 19 19 19 5 13 16 16 19 4 12 1 2 11 5 9 4 12 1 2 11 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.8326 -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 = 0.0 167.0193 169.1448 171.4064 175.2898 170.962 170.948 195.8077 176.1677 191.5892 182.6438 176.2683 184.45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 2 3 3 3 3 9 9 6 6 9 9 8 8 10 10 4 4 20 20 4 4 12 12 17 17 18 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 11 11 11 11 11 16 16 16 5 5 5 5 19 19 19 19 16 16 16 16 16 16 16 16 13 13 13 13 19 19 19 19 19 19 19 6 17 6 17 20 21 20 21 18 21 18 21 17 21 17 21 14 15 14 15 2 21 2 21 2 20 2 79.1156 -31.3777 -38.0519 -148.5453 -98.8646 156.2616 131.155 26.2813 178.1848 -83.9792 -75.0577 22.7783 164.143 65.0401 55.4438 -43.6591 41.6684 -82.0614 152.7168 28.9871 83.0122 178.5604 -23.9047 71.6435 -23.957 -122.8044 81.08 -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|-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) -0.0173142821 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 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.298,2.7742,-.2622;.2586,2.2364,.3486;-.7382,3.4107,.3094;2.6227,1.2571,-1.3451;-2.1822,.833,-.6718;-2.9943,1.1789,-.2899;-1.0195,-3.3332,.6866;-.2728,-3.7353,1.1418;-1.536,1.5688,-.584;-.7271,-3.2661,-.2283;2.7644,.4431,-.8517;2.0822,-.1666,-1.1983;.6641,-1.2118,-1.5818;.0977,-.6942,-2.1636;.232,-1.1454,-.7232;-1.0233,-.6044,1.42;-1.4934,-.1673,.6815;-1.0055,-1.5512,1.1881;1.1596,1.1323,1.3405;1.7814,.8436,.6441;.4827,.4279,1.3882; 0.000000 0.985953 0.000000 0.961991 1.540759 0.000000 3.464858 3.068703 4.320950 0.000000 2.736017 2.994595 3.113188 4.870333 0.000000 3.132941 3.479469 3.229529 5.715779 0.961751 0.000000 6.222609 5.724299 6.760248 6.201984 4.533702 5.021177 0.000000 6.659212 6.047483 7.209302 6.284321 5.272985 5.797021 0.962531 0.000000 1.757554 2.129705 2.197048 4.239239 0.983172 1.537901 5.090248 5.719024 0.000000 6.055611 5.619727 6.698374 5.738309 4.372284 4.990177 0.962774 1.517727 4.914982 0.000000 3.893601 3.306930 4.735232 0.962401 4.965127 5.832562 5.562730 5.536847 4.453282 5.131932 0.000000 3.897452 3.390109 4.798352 1.529897 4.411491 5.329730 4.816750 4.874206 4.059561 4.294222 0.978329 0.000000 4.307580 3.972480 5.187465 3.160356 3.620846 4.557175 3.532724 3.829266 3.683409 2.826214 2.771758 1.802934 0.000000 3.975152 3.863307 4.864569 3.294434 3.123404 4.071779 4.041752 4.506735 3.207046 3.322702 3.182040 2.268984 0.962912 0.000000 3.982080 3.547666 4.771292 3.445985 3.121699 3.999849 2.887881 3.231112 3.242222 2.379487 2.992123 2.146475 0.963491 1.515388 0.000000 3.843261 3.295615 4.175592 4.940121 2.790098 3.160455 2.825615 3.231581 3.000253 3.144673 4.539200 4.085547 3.496668 3.755871 2.541951 0.000000 3.312419 2.992989 3.675730 4.804053 1.818422 2.238005 3.201125 3.798943 2.148851 3.319219 4.566392 4.039668 3.296685 3.302093 2.430377 0.978409 0.000000 4.616562 4.080199 5.046136 5.240954 3.244730 3.686883 1.851285 2.304195 3.627118 2.241530 4.727520 4.140780 3.251874 3.631122 2.312748 0.974916 1.552314 0.000000 2.718251 1.736253 3.139331 3.060863 3.912283 4.462580 5.011654 5.077862 3.340656 5.036513 2.802886 2.997340 3.778873 4.091716 3.210485 2.790626 3.026806 3.451349 0.000000 2.978730 2.084794 3.612528 2.198988 4.176327 4.877713 5.029159 5.043164 3.610985 4.893162 1.834072 2.122558 3.229123 3.616967 2.868147 3.250462 3.427531 3.714536 0.977312 0.000000 2.972981 2.098022 3.398757 3.569063 3.392552 3.933145 4.110289 4.238317 3.044077 4.209739 3.197371 3.098683 3.397348 3.744636 2.644986 1.826157 2.181458 2.484239 0.978075 1.553451 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.5243,-1.1803,-.2115;-2.1282,-.6236,.4993;-2.9001,-1.9341,.2533;-2.2139,2.2521,-.5685;-.1372,-2.112,-1.1705;-.1422,-3.0579,-.9963;3.5447,.107,.2697;3.7309,.8236,.8847;-1.0281,-1.8053,-.8896;3.268,.556,-.5357;-1.4369,2.5563,-.0889;-.6851,2.231,-.6238;.7133,1.3999,-1.4012;.3431,.8349,-2.0874;.9044,.7897,-.6805;1.0892,-1.0265,1.0883;.7423,-1.4402,.2724;1.9386,-.6234,.8303;-1.2684,.3594,1.6435;-1.2939,1.1837,1.1191;-.3793,-.0169,1.4868; 1.2261592 0.8848534 0.6996425 -19.13777 -19.13700 -19.12337 -19.12154 -19.12129 -19.11243 -19.11181 -1.03114 -1.02705 -1.02172 -1.01311 -1.00602 -1.00151 -0.98968 -0.54318 -0.53746 -0.53485 -0.53078 -0.52864 -0.52492 -0.51837 -0.42559 -0.42041 -0.41265 -0.40249 -0.40036 -0.39629 -0.38221 -0.33396 -0.33053 -0.32402 -0.32225 -0.31954 -0.31627 -0.31285 0.00081 0.03518 0.04914 0.06125 0.08020 0.08986 0.10486 0.11205 0.11562 0.12868 0.14129 0.14367 0.15068 0.15659 0.15881 0.16436 0.16999 0.17768 0.18858 0.19729 0.20309 0.20529 0.22186 0.23028 0.23568 0.24027 0.25230 0.25884 0.26114 0.27137 0.27602 0.28600 0.28843 0.29412 0.30108 0.34151 0.35690 0.38934 0.43227 0.44031 0.44534 0.48992 0.49284 0.51559 0.51940 0.53346 0.54243 0.55586 0.56140 0.58391 0.60203 0.61778 0.62498 0.63527 0.66151 0.67999 0.92050 0.93261 0.95024 0.95590 0.96762 0.98240 0.98715 0.98844 1.00265 1.02253 1.02970 1.03185 1.04717 1.06756 1.07220 1.08622 1.09308 1.09593 1.10641 1.12371 1.13712 1.20654 1.23228 1.24407 1.26190 1.28065 1.28875 1.29797 1.31073 1.32491 1.33558 1.35704 1.37196 1.37929 1.40862 1.41582 1.43716 1.44654 1.46453 1.47332 1.48197 1.51649 1.57324 1.58409 1.59525 1.62374 1.64528 1.65433 1.67222 1.68955 1.69766 1.71669 1.74845 1.77632 1.79661 1.81744 1.98502 2.02710 2.03151 2.03650 2.04753 2.09473 2.15811 2.25786 2.28057 2.31069 2.32949 2.35099 2.38129 2.47875 2.57858 2.59646 2.60552 2.61375 2.62187 2.64489 2.70709 2.71161 2.73351 2.74026 2.75913 2.77632 2.80496 2.81943 3.07588 3.08053 3.09066 3.09807 3.10355 3.11550 3.12122 3.12674 3.13425 3.14489 3.15285 3.16089 3.18907 3.21530 3.28520 3.30996 3.32173 3.32660 3.33551 3.35218 3.37259 3.67965 3.69684 3.71647 3.71709 3.73041 3.73726 3.77106 3.87468 3.89371 3.90726 3.92107 3.93550 3.94415 3.96981 4.98442 5.00746 5.01597 5.01913 5.02415 5.04924 5.06023 5.34398 5.35596 5.38062 5.40256 5.43647 5.45683 5.50317 5.60349 5.62301 5.67323 5.67522 5.68741 5.74476 5.77264 49.86535 49.88437 49.88682 49.90182 49.91142 49.94079 49.96702 1-A. 1.2339 -1.7718 -3.3331 3.9714 -45.4778 -47.7512 -55.9644 14.0124 3.3684 -1.0948 4.2533 1.9800 -6.2333 14.0124 3.3684 -1.0948 -2.3708 -78.7969 -23.9029 -8.2413 22.4668 5.6318 11.3058 9.2496 -3.3561 21.9167 -1073.7525 -678.0009 -376.0843 131.1454 15.8457 91.1288 22.0527 28.1304 -15.4382 -234.1197 -226.3047 -191.2054 -5.4971 11.5971 9.1605 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.56,1.7207,-.8249;.0099,1.6441,-.0198;-.3869,2.5924,-1.2014;3.4013,.0518,-.4863;-2.9338,.8587,.3183;-3.3425,1.5693,.8275;-.2463,-2.5118,-.0295;.5871,-2.8731,.2973;-2.1728,1.2765,-.1383;.0149,-1.8728,-.7263;2.676,-.4741,-.1274;2.0274,-.5454,-.8574;.5116,-.5837,-1.8808;.4502,-.6935,-2.8374;.0811,.2734,-1.6649;-1.1897,-.7103,1.8991;-1.8677,-.1994,1.4113;-.8881,-1.3884,1.2578;.8942,1.0943,1.4008;1.5805,.556,.9549;.209,.4457,1.6763; 0.000000 0.989341 0.000000 0.965163 1.566170 0.000000 4.311829 3.775558 4.616979 0.000000 2.772141 3.065307 3.435365 6.436742 0.000000 3.239685 3.458601 3.728069 7.036199 0.965038 0.000000 4.317987 4.163756 5.238853 4.481668 4.324793 5.193923 0.000000 4.866019 4.564924 5.750324 4.133879 5.130594 5.954659 0.965312 0.000000 1.808268 2.216556 2.459892 5.717672 0.980894 1.544858 4.251452 5.002615 0.000000 3.640524 3.587109 4.508312 3.902418 4.152969 5.053211 0.980828 1.541331 3.879473 0.000000 3.971840 3.406848 4.465239 0.965133 5.783125 6.427291 3.563881 3.209211 5.155173 3.065287 0.000000 3.439580 3.092829 3.973997 1.543380 5.288347 6.012193 3.117930 2.970867 4.634434 2.414319 0.979127 0.000000 2.752026 2.945863 3.369927 3.270873 4.334480 5.179285 2.778373 3.160931 3.701796 1.800411 2.787640 1.829288 0.000000 3.301316 3.687344 3.764814 3.845994 4.880460 5.738983 3.416911 3.820439 4.248084 2.457010 3.513693 2.535658 0.964752 0.000000 1.792051 2.142507 2.410747 3.530155 3.655867 4.428623 3.246352 3.742552 2.901231 2.343373 3.107452 2.260628 0.983122 1.563831 0.000000 3.704928 3.265630 4.600582 5.229596 2.828810 3.313556 2.802685 3.224959 3.010781 3.113708 4.371087 4.239717 4.147122 5.012348 3.909592 0.000000 3.224533 2.995310 4.100387 5.605975 1.857575 2.375769 3.170564 3.796820 2.161639 3.303660 4.805073 4.520916 4.080142 4.865013 3.672174 0.979096 0.000000 3.756582 3.410961 4.705915 4.849227 3.180715 3.867540 1.825103 2.302773 3.271323 2.233054 3.931588 3.699263 3.529558 4.363957 3.499019 0.980887 1.548272 0.000000 2.731504 1.761424 3.264551 3.306567 3.985092 4.301703 4.043554 4.129413 3.436392 3.755139 2.823115 3.011973 3.705565 4.621177 3.276272 2.801393 3.049954 3.059580 0.000000 3.017626 2.144971 3.559106 2.376256 4.568989 5.027867 3.703746 3.630180 3.975126 3.343117 1.852743 2.167302 3.237725 4.149701 3.031787 3.188962 3.559423 3.157011 0.979557 0.000000 2.910836 2.086260 3.639290 3.875936 3.448431 3.820525 3.444438 3.613752 3.107401 3.344490 3.191483 3.272371 3.715456 4.661451 3.348133 1.828279 2.190729 2.177848 0.982869 1.553590 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.7963,1.8004,-.5366;-.4669,1.5988,.3742;-.8437,2.762,-.6044;3.262,1.1603,.7721;-2.9355,.0375,-.5553;-3.683,.4062,-.0688;.7437,-2.229,-.73;1.5341,-2.46,-.2264;-2.2752,.7616,-.5964;.94,-1.3472,-1.112;2.6967,.3804,.7116;2.3279,.4027,-.1952;1.2432,.3386,-1.6668;1.476,.5496,-2.5789;.5021,.9345,-1.4175;-1.2344,-1.4884,1.1122;-1.8946,-1.0281,.5545;-.5602,-1.8093,.4762;.1487,.837,1.8382;1.07,.6722,1.5491;-.3162,-.0156,1.687; 1.3648569 0.9513753 0.8741718 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 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= 238 RedAO= T EigKep= 2.92D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 4.85460426e-01 -6.97093182e-01 -1.31135633e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 0.000292983 -0.000178219 -0.002958391 0.001287125 -0.000607475 0.001417077 -0.001492385 0.003078763 0.001378902 0.000737475 0.003140076 -0.001622677 0.000865424 -0.002972841 -0.001277440 -0.003593941 0.000864160 0.000624262 -0.002449201 0.001771091 0.001377799 0.002484343 -0.001923376 0.002453210 0.001392442 0.001685848 -0.000030101 0.000756401 0.000312279 -0.004312464 0.002028792 -0.000577301 0.002014603 -0.001829872 -0.002002240 -0.001059724 0.002760907 -0.001691360 -0.000727568 -0.001867107 0.001611864 -0.002788813 -0.002532974 -0.000512234 0.004321472 0.001727587 0.001478104 0.001689709 -0.001108944 0.000897547 -0.001723669 -0.000304313 -0.002978054 0.000037324 0.000751428 0.001514078 0.001577854 0.002060844 -0.000798504 -0.001162652 -0.001967013 -0.002112206 0.000771286 0.004321472 0.001891962 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.360959194858 -535.360959539192 -0.000000344334 -535.360959534837 0.000000004354 -535.360959546238 -0.000000011401 -535.360959546343 -0.000000000105 -535.360959546326 0.000000000017 -535.360959546 6 5.335091859482e+02 -2.047842344838e+03 5.879746447298e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT11675.800S Mon Apr 24 19:46:02 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.746761 0.429145 0.313734 0.308279 -0.742442 0.315923 -0.622598 0.311679 0.428257 0.318672 -0.716407 0.410207 -0.602450 0.308062 0.316689 -0.782113 0.366140 0.402671 -0.854073 0.414466 0.422918 0.00000 -19.13282 -19.13182 -19.12484 -19.12332 -19.12300 -19.11280 -19.11013 -1.03044 -1.01919 -1.01305 -1.01177 -1.00688 -0.99885 -0.98839 -0.55165 -0.54018 -0.53184 -0.52894 -0.52718 -0.52143 -0.51868 -0.43115 -0.42508 -0.41001 -0.39959 -0.39237 -0.39183 -0.37425 -0.33382 -0.32860 -0.32458 -0.32302 -0.32122 -0.31681 -0.31001 0.00705 0.04299 0.05389 0.06134 0.07934 0.09071 0.10716 0.11354 0.12014 0.13400 0.14169 0.15016 0.15434 0.15963 0.16273 0.17331 0.17900 0.18410 0.19847 0.20658 0.21137 0.21869 0.22599 0.23539 0.24951 0.25430 0.25826 0.26625 0.26986 0.27285 0.27726 0.28280 0.28489 0.28845 0.29459 0.33743 0.36616 0.39190 0.42872 0.43715 0.46871 0.48296 0.50910 0.51754 0.53645 0.53910 0.55060 0.55652 0.57083 0.57570 0.60129 0.60772 0.62401 0.62500 0.64868 0.68206 0.92561 0.92868 0.93700 0.97570 0.98080 0.99100 1.00409 1.01949 1.02395 1.04164 1.04586 1.05806 1.06533 1.07154 1.07697 1.08319 1.08579 1.09845 1.11425 1.12502 1.13642 1.21921 1.23366 1.26156 1.27435 1.27669 1.28389 1.29526 1.31211 1.32105 1.34673 1.35857 1.37914 1.40173 1.40354 1.43727 1.44655 1.45110 1.47573 1.50695 1.51509 1.54570 1.56916 1.58262 1.61024 1.62009 1.63652 1.65371 1.68459 1.69762 1.73672 1.74559 1.77494 1.78202 1.81477 1.84119 2.02517 2.02936 2.03722 2.04219 2.05349 2.20655 2.25900 2.27169 2.31699 2.33264 2.33916 2.36634 2.39630 2.45035 2.53494 2.56681 2.57320 2.58279 2.61307 2.67709 2.69671 2.70877 2.72228 2.74705 2.75914 2.77380 2.81095 2.82275 3.06406 3.08033 3.08876 3.09134 3.10409 3.10976 3.12608 3.12840 3.13984 3.14847 3.15999 3.18322 3.19439 3.22232 3.28601 3.29727 3.31684 3.32572 3.33542 3.34976 3.36710 3.69423 3.70259 3.70840 3.71179 3.72663 3.74552 3.76990 3.88759 3.89967 3.91069 3.92652 3.93740 3.94145 3.94982 4.99296 5.00700 5.01056 5.01493 5.03798 5.05738 5.06845 5.33414 5.36643 5.38777 5.41866 5.45326 5.48147 5.48660 5.63258 5.64307 5.65272 5.66943 5.69686 5.73808 5.74196 49.87052 49.87694 49.89597 49.90663 49.92780 49.93188 49.97267 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.718459 0.387682 0.338958 0.323688 -0.732430 0.318132 -0.700257 0.303818 0.402587 0.392697 -0.722460 0.392768 -0.740487 0.356395 0.390418 -0.803284 0.394573 0.406764 -0.774222 0.391252 0.391864 -0.00000 1.27493876e+00 2.97568920e+00 -1.79735783e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2406 7.5634 -4.5684 9.4116 -38.3709 -44.3862 -54.4017 -5.1206 -5.9581 -5.6033 7.3487 1.3333 -8.6821 -5.1206 -5.9581 -5.6033 -3.3341 52.7985 -47.8697 14.9658 35.6404 5.5827 20.6391 11.7135 -5.8912 -3.7139 -697.4082 -468.7203 -406.3694 0.8001 -59.3095 -50.1135 -39.7030 -39.1898 -36.7709 -188.9673 -224.6603 -183.7832 16.6641 26.2468 3.3072 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3609595 5.524E-9 1.035E-5 -1.5994189,2.3974121,-0.7979932,-6.8266836,-5.6515118,-2.1693509 C01 [X(H14O7)] 1.2527974 1.8215603 -2.9703715 0.000014047 -0.000008621 0.000018880 -0.000016445 0.000001422 -0.000026485 -0.000016143 0.000002726 -0.000006563 0.000002126 0.000014963 -0.000005752 -0.000022752 -0.000013031 -0.000009941 0.000002545 -0.000001668 0.000004891 -0.000007854 -0.000002244 0.000006837 0.000007966 -0.000000045 0.000002654 0.000016161 0.000011784 -0.000010965 0.000009029 0.000003711 -0.000008361 0.000008824 -0.000024201 0.000009241 0.000002069 0.000012389 0.000010638 0.000007707 0.000002992 0.000002230 -0.000008361 0.000000408 -0.000000932 -0.000001751 -0.000004754 -0.000005558 0.000000933 -0.000012375 0.000003908 0.000011894 0.000015881 -0.000001092 0.000004118 -0.000002939 0.000007588 0.000010422 0.000002633 0.000014241 -0.000000982 0.000008233 -0.000004065 -0.000023553 -0.000007264 -0.000001394 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.56,1.7207,-.8249;.0099,1.6441,-.0198;-.3869,2.5924,-1.2014;3.4013,.0518,-.4863;-2.9338,.8587,.3183;-3.3425,1.5693,.8275;-.2463,-2.5118,-.0295;.5871,-2.8731,.2973;-2.1728,1.2765,-.1383;.0149,-1.8728,-.7263;2.676,-.4741,-.1274;2.0274,-.5454,-.8574;.5116,-.5837,-1.8808;.4502,-.6935,-2.8374;.0811,.2734,-1.6649;-1.1897,-.7103,1.8991;-1.8677,-.1994,1.4113;-.8881,-1.3884,1.2578;.8942,1.0943,1.4008;1.5805,.556,.9549;.209,.4457,1.6763; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF163 water EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.56,1.7207,-.8249;.0099,1.6441,-.0198;-.3869,2.5924,-1.2014;3.4013,.0518,-.4863;-2.9338,.8587,.3183;-3.3425,1.5693,.8275;-.2463,-2.5118,-.0295;.5871,-2.8731,.2973;-2.1728,1.2765,-.1383;.0149,-1.8728,-.7263;2.676,-.4741,-.1274;2.0274,-.5454,-.8574;.5116,-.5837,-1.8808;.4502,-.6935,-2.8374;.0811,.2734,-1.6649;-1.1897,-.7103,1.8991;-1.8677,-.1994,1.4113;-.8881,-1.3884,1.2578;.8942,1.0943,1.4008;1.5805,.556,.9549;.209,.4457,1.6763; Optimization 7H2O-solo/ CONF163 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 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 5.6000000 1.0000000 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/7H2O/7H2O-solo/water/CONF163/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 5 5 5 7 7 7 11 11 12 13 13 16 16 16 19 19 2 3 9 19 11 6 9 17 8 10 18 12 20 13 14 15 17 18 21 20 21 0.9893 0.9652 1.8083 1.7614 0.9651 0.965 0.9809 1.8576 0.9653 0.9808 1.8251 0.9791 1.8527 1.8293 0.9648 0.9831 0.9791 0.9809 1.8283 0.9796 0.9829 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|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 6 6 9 8 8 10 4 4 12 12 12 14 17 17 18 2 2 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 9 9 9 17 17 10 18 18 12 20 20 14 15 15 18 21 21 20 21 21 106.5048 100.7029 121.9998 105.0984 110.6163 94.0905 104.7416 107.1657 101.169 105.0845 111.0142 94.8358 127.5782 102.8121 106.8006 104.3601 97.9968 97.0189 98.9819 94.702 104.6832 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|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 1 11 5 7 11 16 1 1 11 5 7 11 16 2 9 12 17 18 20 21 2 9 12 17 18 20 21 19 5 13 16 16 19 19 19 5 13 16 16 19 19 4 12 1 2 11 5 9 4 12 1 2 11 5 9 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.8326 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 167.0193 169.1448 171.4064 175.2898 170.962 170.948 195.8077 176.1677 191.5892 182.6438 176.2683 184.45 184.4548 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 2 3 3 3 3 9 9 6 6 9 9 8 8 10 10 4 4 20 20 4 4 12 12 17 17 18 18 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 11 11 11 11 11 16 16 16 16 5 5 5 5 19 19 19 19 16 16 16 16 16 16 16 16 13 13 13 13 19 19 19 19 19 19 19 19 6 17 6 17 20 21 20 21 18 21 18 21 17 21 17 21 14 15 14 15 2 21 2 21 2 20 2 20 79.1156 -31.3777 -38.0519 -148.5453 -98.8646 156.2616 131.155 26.2813 178.1848 -83.9792 -75.0577 22.7783 164.143 65.0401 55.4438 -43.6591 41.6684 -82.0614 152.7168 28.9871 83.0122 178.5604 -23.9047 71.6435 -23.957 -122.8044 81.08 -17.7674 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|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. 0.00116 0.00141 0.00180 0.00202 0.00285 0.00316 0.00461 0.00479 0.00596 0.00663 0.00777 0.00811 0.00825 0.00907 0.00982 0.01030 0.01139 0.01205 0.01264 0.01299 0.01393 0.01418 0.01508 0.01584 0.01716 0.01841 0.01880 0.01961 0.02054 0.02213 0.04174 0.04863 0.05075 0.05825 0.06334 0.06482 0.07121 0.09611 0.11192 0.14807 0.18736 0.40529 0.42478 0.43150 0.43920 0.46217 0.46427 0.46665 0.47502 0.48858 0.52590 0.52683 0.52714 0.52739 0.52868 1.01482 1.68288 Angle between quadratic step and forces= 61.19 degrees. 1 2 3 0.00086328 0.00000169 0.00000000 0.00000113 0.00000048 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.86958 1.82389 3.41713 3.32861 1.82384 1.82366 1.85362 3.51031 1.82418 1.85350 3.44894 1.85028 3.50118 3.45685 1.82312 1.85783 1.85022 1.85361 3.45495 1.85110 1.85735 1.85886 1.75760 2.12930 1.83431 1.93062 1.64219 1.82809 1.87039 1.76573 1.83407 1.93756 1.65520 2.22666 1.79441 1.86402 1.82143 1.71037 1.69330 1.72756 1.65286 1.82707 3.10376 2.91504 2.95213 2.99161 3.05938 2.98385 2.98361 3.41749 3.07471 3.34386 3.18774 3.07646 3.21926 3.21934 1.38083 -0.54764 -0.66413 -2.59260 -1.72551 2.72728 2.28909 0.45869 3.10991 -1.46571 -1.31000 0.39756 2.86484 1.13516 0.96768 -0.76199 0.72725 -1.43224 2.66541 0.50592 1.44884 3.11647 -0.41722 1.25041 -0.41813 -2.14334 1.41511 -0.31010 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -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 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00001 -0.00086 0.00110 0.00003 0.00001 0.00009 0.00046 0.00001 0.00005 -0.00014 -0.00006 0.00117 0.00087 0.00001 -0.00003 0.00001 0.00001 -0.00057 -0.00004 0.00006 0.00013 0.00012 -0.00153 -0.00004 -0.00198 -0.00046 -0.00002 0.00009 0.00027 -0.00016 -0.00135 -0.00077 0.00225 0.00065 -0.00009 0.00004 -0.00071 -0.00017 0.00014 -0.00020 0.00003 0.00016 0.00017 0.00030 0.00083 -0.00013 0.00030 0.00048 0.00076 0.00041 -0.00022 -0.00027 -0.00030 -0.00011 -0.00021 -0.00278 -0.00053 -0.00232 -0.00007 -0.00136 -0.00134 0.00033 0.00034 0.00081 0.00059 0.00038 0.00017 -0.00026 0.00056 -0.00035 0.00047 0.00377 0.00129 0.00205 -0.00043 -0.00054 -0.00066 0.00013 0.00001 0.00015 -0.00003 0.00010 -0.00008 -0.00012 0.00001 -0.00086 0.00110 0.00003 0.00001 0.00009 0.00046 0.00001 0.00005 -0.00014 -0.00006 0.00117 0.00087 0.00001 -0.00003 0.00001 0.00001 -0.00057 -0.00004 0.00006 0.00013 0.00012 -0.00153 -0.00004 -0.00198 -0.00046 -0.00002 0.00009 0.00027 -0.00016 -0.00135 -0.00077 0.00224 0.00064 -0.00010 0.00004 -0.00071 -0.00017 0.00014 -0.00020 0.00003 0.00016 0.00017 0.00029 0.00083 -0.00013 0.00030 0.00048 0.00076 0.00041 -0.00022 -0.00027 -0.00030 -0.00011 -0.00021 -0.00278 -0.00053 -0.00232 -0.00007 -0.00136 -0.00134 0.00033 0.00034 0.00081 0.00059 0.00038 0.00017 -0.00026 0.00056 -0.00035 0.00047 0.00377 0.00129 0.00205 -0.00043 -0.00054 -0.00066 0.00013 0.00001 0.00015 -0.00003 0.00010 -0.00008 1.86946 1.82390 3.41627 3.32971 1.82386 1.82367 1.85371 3.51077 1.82418 1.85355 3.44880 1.85022 3.50234 3.45773 1.82312 1.85780 1.85023 1.85362 3.45437 1.85105 1.85741 1.85899 1.75772 2.12777 1.83427 1.92864 1.64172 1.82807 1.87049 1.76600 1.83391 1.93621 1.65442 2.22890 1.79505 1.86393 1.82146 1.70966 1.69312 1.72770 1.65267 1.82709 3.10392 2.91521 2.95243 2.99243 3.05925 2.98415 2.98408 3.41824 3.07512 3.34364 3.18747 3.07616 3.21915 3.21914 1.37805 -0.54818 -0.66645 -2.59268 -1.72687 2.72594 2.28941 0.45904 3.11072 -1.46512 -1.30962 0.39773 2.86457 1.13572 0.96732 -0.76153 0.73102 -1.43095 2.66747 0.50549 1.44830 3.11581 -0.41709 1.25042 -0.41797 -2.14337 1.41521 -0.31018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.003182 0.000863 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.126217e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 391.0075250141 21 21 21 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) -0.0184460762 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.989341 0.000000 0.965163 1.566170 0.000000 4.311829 3.775558 4.616979 0.000000 2.772141 3.065307 3.435365 6.436742 0.000000 3.239685 3.458601 3.728069 7.036199 0.965038 0.000000 4.317987 4.163756 5.238853 4.481668 4.324793 5.193923 0.000000 4.866019 4.564924 5.750324 4.133879 5.130594 5.954659 0.965312 0.000000 1.808268 2.216556 2.459892 5.717672 0.980894 1.544858 4.251452 5.002615 0.000000 3.640524 3.587109 4.508312 3.902418 4.152969 5.053211 0.980828 1.541331 3.879473 0.000000 3.971840 3.406848 4.465239 0.965133 5.783125 6.427291 3.563881 3.209211 5.155173 3.065287 0.000000 3.439580 3.092829 3.973997 1.543380 5.288347 6.012193 3.117930 2.970867 4.634434 2.414319 0.979127 0.000000 2.752026 2.945863 3.369927 3.270873 4.334480 5.179285 2.778373 3.160931 3.701796 1.800411 2.787640 1.829288 0.000000 3.301316 3.687344 3.764814 3.845994 4.880460 5.738983 3.416911 3.820439 4.248084 2.457010 3.513693 2.535658 0.964752 0.000000 1.792051 2.142507 2.410747 3.530155 3.655867 4.428623 3.246352 3.742552 2.901231 2.343373 3.107452 2.260628 0.983122 1.563831 0.000000 3.704928 3.265630 4.600582 5.229596 2.828810 3.313556 2.802685 3.224959 3.010781 3.113708 4.371087 4.239717 4.147122 5.012348 3.909592 0.000000 3.224533 2.995310 4.100387 5.605975 1.857575 2.375769 3.170564 3.796820 2.161639 3.303660 4.805073 4.520916 4.080142 4.865013 3.672174 0.979096 0.000000 3.756582 3.410961 4.705915 4.849227 3.180715 3.867540 1.825103 2.302773 3.271323 2.233054 3.931588 3.699263 3.529558 4.363957 3.499019 0.980887 1.548272 0.000000 2.731504 1.761424 3.264551 3.306567 3.985092 4.301703 4.043554 4.129413 3.436392 3.755139 2.823115 3.011973 3.705565 4.621177 3.276272 2.801393 3.049954 3.059580 0.000000 3.017626 2.144971 3.559106 2.376256 4.568989 5.027867 3.703746 3.630180 3.975126 3.343117 1.852743 2.167302 3.237725 4.149701 3.031787 3.188962 3.559423 3.157011 0.979557 0.000000 2.910836 2.086260 3.639290 3.875936 3.448431 3.820525 3.444438 3.613752 3.107401 3.344490 3.191483 3.272371 3.715456 4.661451 3.348133 1.828279 2.190729 2.177848 0.982869 1.553590 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.7963,1.8004,-.5366;-.4669,1.5988,.3742;-.8437,2.762,-.6044;3.262,1.1603,.7721;-2.9355,.0375,-.5553;-3.683,.4062,-.0688;.7437,-2.229,-.73;1.5341,-2.46,-.2264;-2.2752,.7616,-.5964;.94,-1.3472,-1.112;2.6967,.3804,.7116;2.3279,.4027,-.1952;1.2432,.3386,-1.6668;1.476,.5496,-2.5789;.5021,.9345,-1.4175;-1.2344,-1.4884,1.1122;-1.8946,-1.0281,.5545;-.5602,-1.8093,.4762;.1487,.837,1.8382;1.07,.6722,1.5491;-.3162,-.0156,1.687; 1.3648569 0.9513753 0.8741718 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= 238 RedAO= T EigKep= 2.92D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.360959546345 -535.360959546 1 5.335091835256e+02 -2.047842332627e+03 5.879746349414e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6385 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068000. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.03D+01 1.12D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.12D+00 1.49D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.09D-02 1.40D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.78D-05 6.46D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 6.42D-08 2.58D-05. 34 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 7.61D-11 7.05D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 4.96D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 352 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.952 -0.398 75.079 0.135 -1.392 74.111 73.228 -0.392 70.026 0.077 -1.512 68.837 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1892.800S Mon Apr 24 19:49:59 2023 -19.13282 -19.13182 -19.12484 -19.12332 -19.12300 -19.11280 -19.11013 -1.03044 -1.01919 -1.01305 -1.01177 -1.00688 -0.99885 -0.98839 -0.55165 -0.54018 -0.53184 -0.52894 -0.52718 -0.52143 -0.51868 -0.43115 -0.42508 -0.41001 -0.39959 -0.39237 -0.39183 -0.37425 -0.33382 -0.32860 -0.32458 -0.32302 -0.32122 -0.31681 -0.31001 0.00705 0.04299 0.05389 0.06134 0.07934 0.09071 0.10716 0.11354 0.12014 0.13400 0.14169 0.15016 0.15434 0.15963 0.16273 0.17331 0.17900 0.18410 0.19847 0.20658 0.21137 0.21869 0.22599 0.23539 0.24951 0.25430 0.25826 0.26625 0.26986 0.27285 0.27726 0.28280 0.28489 0.28845 0.29459 0.33743 0.36616 0.39190 0.42872 0.43715 0.46871 0.48296 0.50910 0.51754 0.53645 0.53910 0.55060 0.55652 0.57083 0.57570 0.60129 0.60772 0.62401 0.62500 0.64868 0.68206 0.92561 0.92868 0.93700 0.97570 0.98080 0.99100 1.00409 1.01949 1.02395 1.04164 1.04586 1.05806 1.06533 1.07154 1.07697 1.08319 1.08579 1.09845 1.11425 1.12502 1.13642 1.21921 1.23366 1.26156 1.27435 1.27669 1.28389 1.29526 1.31211 1.32105 1.34673 1.35857 1.37914 1.40173 1.40354 1.43727 1.44655 1.45110 1.47573 1.50695 1.51509 1.54570 1.56916 1.58262 1.61024 1.62009 1.63652 1.65371 1.68459 1.69762 1.73672 1.74559 1.77494 1.78202 1.81477 1.84119 2.02517 2.02936 2.03722 2.04219 2.05349 2.20655 2.25900 2.27169 2.31699 2.33264 2.33916 2.36634 2.39630 2.45035 2.53494 2.56681 2.57320 2.58279 2.61307 2.67709 2.69671 2.70877 2.72228 2.74705 2.75914 2.77380 2.81095 2.82275 3.06406 3.08033 3.08876 3.09134 3.10409 3.10976 3.12608 3.12840 3.13984 3.14847 3.15999 3.18322 3.19439 3.22232 3.28601 3.29727 3.31684 3.32572 3.33542 3.34976 3.36710 3.69423 3.70259 3.70840 3.71179 3.72663 3.74552 3.76990 3.88759 3.89967 3.91069 3.92652 3.93740 3.94145 3.94982 4.99296 5.00700 5.01056 5.01493 5.03798 5.05738 5.06845 5.33414 5.36643 5.38777 5.41866 5.45326 5.48147 5.48660 5.63258 5.64307 5.65272 5.66943 5.69686 5.73808 5.74196 49.87052 49.87694 49.89597 49.90663 49.92780 49.93188 49.97267 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.718459 0.387682 0.338958 0.323688 -0.732430 0.318132 -0.700257 0.303818 0.402587 0.392697 -0.722460 0.392768 -0.740487 0.356395 0.390418 -0.803284 0.394573 0.406764 -0.774222 0.391252 0.391864 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O 0.008182 -0.011711 -0.003741 -0.006004 0.006327 -0.001947 0.008893 0.00000 1.27493875e+00 2.97568919e+00 -1.79735780e+00 7.89515608e+01 -3.98297671e-01 7.50794179e+01 1.34644188e-01 -1.39198532e+00 7.41114531e+01 -0.0011 -0.0009 0.0010 9.1261 12.8143 16.6845 39.9830 52.2978 57.0151 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.5089 52.1361 56.9566 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3609595 7.907E-10 1.035E-5 0.171059 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.56,1.7207,-.8249;.0099,1.6441,-.0198;-.3869,2.5924,-1.2014;3.4013,.0518,-.4863;-2.9338,.8587,.3183;-3.3425,1.5693,.8275;-.2463,-2.5118,-.0295;.5871,-2.8731,.2973;-2.1728,1.2765,-.1383;.0149,-1.8728,-.7263;2.676,-.4741,-.1274;2.0274,-.5454,-.8574;.5116,-.5837,-1.8808;.4502,-.6935,-2.8374;.0811,.2734,-1.6649;-1.1897,-.7103,1.8991;-1.8677,-.1994,1.4113;-.8881,-1.3884,1.2578;.8942,1.0943,1.4008;1.5805,.556,.9549;.209,.4457,1.6763; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.56,1.7207,-.8249;.0099,1.6441,-.0198;-.3869,2.5924,-1.2014;3.4013,.0518,-.4863;-2.9338,.8587,.3183;-3.3425,1.5693,.8275;-.2463,-2.5118,-.0295;.5871,-2.8731,.2973;-2.1728,1.2765,-.1383;.0149,-1.8728,-.7263;2.676,-.4741,-.1274;2.0274,-.5454,-.8574;.5116,-.5837,-1.8808;.4502,-.6935,-2.8374;.0811,.2734,-1.6649;-1.1897,-.7103,1.8991;-1.8677,-.1994,1.4113;-.8881,-1.3884,1.2578;.8942,1.0943,1.4008;1.5805,.556,.9549;.209,.4457,1.6763; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-solo/ CONF163 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 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 5.6000000 1.0000000 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 245 A 238 A 238 364 245 35 35 391.0075250141 21 21 21 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) -0.0184460762 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989341 0.000000 0.965163 1.566170 0.000000 4.311829 3.775558 4.616979 0.000000 2.772141 3.065307 3.435365 6.436742 0.000000 3.239685 3.458601 3.728069 7.036199 0.965038 0.000000 4.317987 4.163756 5.238853 4.481668 4.324793 5.193923 0.000000 4.866019 4.564924 5.750324 4.133879 5.130594 5.954659 0.965312 0.000000 1.808268 2.216556 2.459892 5.717672 0.980894 1.544858 4.251452 5.002615 0.000000 3.640524 3.587109 4.508312 3.902418 4.152969 5.053211 0.980828 1.541331 3.879473 0.000000 3.971840 3.406848 4.465239 0.965133 5.783125 6.427291 3.563881 3.209211 5.155173 3.065287 0.000000 3.439580 3.092829 3.973997 1.543380 5.288347 6.012193 3.117930 2.970867 4.634434 2.414319 0.979127 0.000000 2.752026 2.945863 3.369927 3.270873 4.334480 5.179285 2.778373 3.160931 3.701796 1.800411 2.787640 1.829288 0.000000 3.301316 3.687344 3.764814 3.845994 4.880460 5.738983 3.416911 3.820439 4.248084 2.457010 3.513693 2.535658 0.964752 0.000000 1.792051 2.142507 2.410747 3.530155 3.655867 4.428623 3.246352 3.742552 2.901231 2.343373 3.107452 2.260628 0.983122 1.563831 0.000000 3.704928 3.265630 4.600582 5.229596 2.828810 3.313556 2.802685 3.224959 3.010781 3.113708 4.371087 4.239717 4.147122 5.012348 3.909592 0.000000 3.224533 2.995310 4.100387 5.605975 1.857575 2.375769 3.170564 3.796820 2.161639 3.303660 4.805073 4.520916 4.080142 4.865013 3.672174 0.979096 0.000000 3.756582 3.410961 4.705915 4.849227 3.180715 3.867540 1.825103 2.302773 3.271323 2.233054 3.931588 3.699263 3.529558 4.363957 3.499019 0.980887 1.548272 0.000000 2.731504 1.761424 3.264551 3.306567 3.985092 4.301703 4.043554 4.129413 3.436392 3.755139 2.823115 3.011973 3.705565 4.621177 3.276272 2.801393 3.049954 3.059580 0.000000 3.017626 2.144971 3.559106 2.376256 4.568989 5.027867 3.703746 3.630180 3.975126 3.343117 1.852743 2.167302 3.237725 4.149701 3.031787 3.188962 3.559423 3.157011 0.979557 0.000000 2.910836 2.086260 3.639290 3.875936 3.448431 3.820525 3.444438 3.613752 3.107401 3.344490 3.191483 3.272371 3.715456 4.661451 3.348133 1.828279 2.190729 2.177848 0.982869 1.553590 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.7963,1.8004,-.5366;-.4669,1.5988,.3742;-.8437,2.762,-.6044;3.262,1.1603,.7721;-2.9355,.0375,-.5553;-3.683,.4062,-.0688;.7437,-2.229,-.73;1.5341,-2.46,-.2264;-2.2752,.7616,-.5964;.94,-1.3472,-1.112;2.6967,.3804,.7116;2.3279,.4027,-.1952;1.2432,.3386,-1.6668;1.476,.5496,-2.5789;.5021,.9345,-1.4175;-1.2344,-1.4884,1.1122;-1.8946,-1.0281,.5545;-.5602,-1.8093,.4762;.1487,.837,1.8382;1.07,.6722,1.5491;-.3162,-.0156,1.687; 1.3648569 0.9513753 0.8741718 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= 238 RedAO= T EigKep= 2.92D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.360959546343 -535.360959546 1 5.335091870370e+02 -2.047842333614e+03 5.879746324166e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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. Fock matrices will be formed incrementally for 20 cycles. PT45.900S Mon Apr 24 19:50:06 2023 -19.13282 -19.13182 -19.12484 -19.12332 -19.12300 -19.11280 -19.11013 -1.03044 -1.01919 -1.01305 -1.01177 -1.00688 -0.99885 -0.98839 -0.55165 -0.54018 -0.53184 -0.52894 -0.52718 -0.52143 -0.51868 -0.43115 -0.42508 -0.41001 -0.39959 -0.39237 -0.39183 -0.37425 -0.33382 -0.32860 -0.32458 -0.32302 -0.32122 -0.31681 -0.31001 0.00705 0.04299 0.05389 0.06134 0.07934 0.09071 0.10716 0.11354 0.12014 0.13400 0.14169 0.15016 0.15434 0.15963 0.16273 0.17331 0.17900 0.18410 0.19847 0.20658 0.21137 0.21869 0.22599 0.23539 0.24951 0.25430 0.25826 0.26625 0.26986 0.27285 0.27726 0.28280 0.28489 0.28845 0.29459 0.33743 0.36616 0.39190 0.42872 0.43715 0.46871 0.48296 0.50910 0.51754 0.53645 0.53910 0.55060 0.55652 0.57083 0.57570 0.60129 0.60772 0.62401 0.62500 0.64868 0.68206 0.92561 0.92868 0.93700 0.97570 0.98080 0.99100 1.00409 1.01949 1.02395 1.04164 1.04586 1.05806 1.06533 1.07154 1.07697 1.08319 1.08579 1.09845 1.11425 1.12502 1.13642 1.21921 1.23366 1.26156 1.27435 1.27669 1.28389 1.29526 1.31211 1.32105 1.34673 1.35857 1.37914 1.40173 1.40354 1.43727 1.44655 1.45110 1.47573 1.50695 1.51509 1.54570 1.56916 1.58262 1.61024 1.62009 1.63652 1.65371 1.68459 1.69762 1.73672 1.74559 1.77494 1.78202 1.81477 1.84119 2.02517 2.02936 2.03722 2.04219 2.05349 2.20655 2.25900 2.27169 2.31699 2.33264 2.33916 2.36634 2.39630 2.45035 2.53494 2.56681 2.57320 2.58279 2.61307 2.67709 2.69671 2.70877 2.72228 2.74705 2.75914 2.77380 2.81095 2.82275 3.06406 3.08033 3.08876 3.09134 3.10409 3.10976 3.12608 3.12840 3.13984 3.14847 3.15999 3.18322 3.19439 3.22232 3.28601 3.29727 3.31684 3.32572 3.33542 3.34976 3.36710 3.69423 3.70259 3.70840 3.71179 3.72663 3.74552 3.76990 3.88759 3.89967 3.91069 3.92652 3.93740 3.94145 3.94982 4.99296 5.00700 5.01056 5.01493 5.03798 5.05738 5.06845 5.33414 5.36643 5.38777 5.41866 5.45326 5.48147 5.48660 5.63258 5.64307 5.65272 5.66943 5.69686 5.73808 5.74196 49.87052 49.87694 49.89597 49.90663 49.92780 49.93188 49.97267 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.718459 0.387682 0.338958 0.323688 -0.732430 0.318132 -0.700257 0.303818 0.402587 0.392697 -0.722460 0.392768 -0.740487 0.356395 0.390418 -0.803284 0.394573 0.406764 -0.774222 0.391252 0.391864 0.00000 3.2406 7.5634 -4.5684 9.4116 -38.3709 -44.3862 -54.4017 -5.1206 -5.9581 -5.6033 7.3487 1.3334 -8.6821 -5.1206 -5.9581 -5.6033 -3.3341 52.7985 -47.8697 14.9658 35.6404 5.5827 20.6391 11.7135 -5.8913 -3.7139 -697.4082 -468.7203 -406.3694 0.8001 -59.3095 -50.1135 -39.7030 -39.1898 -36.7709 -188.9673 -224.6603 -183.7831 16.6641 26.2468 3.3072 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF163 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3609595 RMSD=1.043e-09 Dipole=1.2527974,1.8215603,-2.9703716 Quadrupole=-1.5994188,2.3974123,-0.7979935,-6.8266834,-5.6515116,-2.1693509 PG=C01 [X(H14O7)] 0 -0.5600237685 1.7206955094 -0.8249020362 0 0.0098523346 1.6440671762 -0.0198150439 0 -0.3869307723 2.5923721788 -1.2014106837 0 3.4012900547 0.0517919362 -0.4863396621 0 -2.9337740744 0.8586895759 0.3183472172 0 -3.3425270443 1.5693346813 0.8274664234 0 -0.2462721328 -2.5117920599 -0.0295298231 0 0.5870666411 -2.8730978627 0.2973212851 0 -2.1728105132 1.2765417477 -0.1382574954 0 0.0149488244 -1.8727835384 -0.7262765075 0 2.6759872309 -0.4741306707 -0.12741987 0 2.0273522195 -0.5453896081 -0.8574089067 0 0.5116310214 -0.5836896324 -1.8808435931 0 0.4501926491 -0.693464174 -2.8373585658 0 0.0810786672 0.2733619721 -1.6649380283 0 -1.1897432138 -0.7103131447 1.8990915108 0 -1.867740625 -0.1993876304 1.411338191 0 -0.8880908211 -1.3884421469 1.257775273 0 0.8942443859 1.0942685172 1.4008135545 0 1.5805210531 0.5560204616 0.954891921 0 0.2090104028 0.4457395095 1.6763058953 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.56,1.7207,-.8249;.0099,1.6441,-.0198;-.3869,2.5924,-1.2014;3.4013,.0518,-.4863;-2.9338,.8587,.3183;-3.3425,1.5693,.8275;-.2463,-2.5118,-.0295;.5871,-2.8731,.2973;-2.1728,1.2765,-.1383;.0149,-1.8728,-.7263;2.676,-.4741,-.1274;2.0274,-.5454,-.8574;.5116,-.5837,-1.8808;.4502,-.6935,-2.8374;.0811,.2734,-1.6649;-1.1897,-.7103,1.8991;-1.8677,-.1994,1.4113;-.8881,-1.3884,1.2578;.8942,1.0943,1.4008;1.5805,.556,.9549;.209,.4457,1.6763; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-solo/ CONF163 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 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 5.6000000 1.0000000 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 245 A 238 A 238 364 245 35 35 391.0075250141 21 21 21 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) -0.0184460762 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989341 0.000000 0.965163 1.566170 0.000000 4.311829 3.775558 4.616979 0.000000 2.772141 3.065307 3.435365 6.436742 0.000000 3.239685 3.458601 3.728069 7.036199 0.965038 0.000000 4.317987 4.163756 5.238853 4.481668 4.324793 5.193923 0.000000 4.866019 4.564924 5.750324 4.133879 5.130594 5.954659 0.965312 0.000000 1.808268 2.216556 2.459892 5.717672 0.980894 1.544858 4.251452 5.002615 0.000000 3.640524 3.587109 4.508312 3.902418 4.152969 5.053211 0.980828 1.541331 3.879473 0.000000 3.971840 3.406848 4.465239 0.965133 5.783125 6.427291 3.563881 3.209211 5.155173 3.065287 0.000000 3.439580 3.092829 3.973997 1.543380 5.288347 6.012193 3.117930 2.970867 4.634434 2.414319 0.979127 0.000000 2.752026 2.945863 3.369927 3.270873 4.334480 5.179285 2.778373 3.160931 3.701796 1.800411 2.787640 1.829288 0.000000 3.301316 3.687344 3.764814 3.845994 4.880460 5.738983 3.416911 3.820439 4.248084 2.457010 3.513693 2.535658 0.964752 0.000000 1.792051 2.142507 2.410747 3.530155 3.655867 4.428623 3.246352 3.742552 2.901231 2.343373 3.107452 2.260628 0.983122 1.563831 0.000000 3.704928 3.265630 4.600582 5.229596 2.828810 3.313556 2.802685 3.224959 3.010781 3.113708 4.371087 4.239717 4.147122 5.012348 3.909592 0.000000 3.224533 2.995310 4.100387 5.605975 1.857575 2.375769 3.170564 3.796820 2.161639 3.303660 4.805073 4.520916 4.080142 4.865013 3.672174 0.979096 0.000000 3.756582 3.410961 4.705915 4.849227 3.180715 3.867540 1.825103 2.302773 3.271323 2.233054 3.931588 3.699263 3.529558 4.363957 3.499019 0.980887 1.548272 0.000000 2.731504 1.761424 3.264551 3.306567 3.985092 4.301703 4.043554 4.129413 3.436392 3.755139 2.823115 3.011973 3.705565 4.621177 3.276272 2.801393 3.049954 3.059580 0.000000 3.017626 2.144971 3.559106 2.376256 4.568989 5.027867 3.703746 3.630180 3.975126 3.343117 1.852743 2.167302 3.237725 4.149701 3.031787 3.188962 3.559423 3.157011 0.979557 0.000000 2.910836 2.086260 3.639290 3.875936 3.448431 3.820525 3.444438 3.613752 3.107401 3.344490 3.191483 3.272371 3.715456 4.661451 3.348133 1.828279 2.190729 2.177848 0.982869 1.553590 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.7963,1.8004,-.5366;-.4669,1.5988,.3742;-.8437,2.762,-.6044;3.262,1.1603,.7721;-2.9355,.0375,-.5553;-3.683,.4062,-.0688;.7437,-2.229,-.73;1.5341,-2.46,-.2264;-2.2752,.7616,-.5964;.94,-1.3472,-1.112;2.6967,.3804,.7116;2.3279,.4027,-.1952;1.2432,.3386,-1.6668;1.476,.5496,-2.5789;.5021,.9345,-1.4175;-1.2344,-1.4884,1.1122;-1.8946,-1.0281,.5545;-.5602,-1.8093,.4762;.1487,.837,1.8382;1.07,.6722,1.5491;-.3162,-.0156,1.687; 1.3648569 0.9513753 0.8741718 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= 238 RedAO= T EigKep= 2.92D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.360959546342 -535.360959546 1 5.335091870370e+02 -2.047842333614e+03 5.879746324166e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7697 159.57 0.0335 0.000 35 36 0.69250 -535.075427200 2 Singlet-A 7.9095 156.75 0.0539 0.000 34 36 0.68371 3 Singlet-A 7.9968 155.04 0.0252 0.000 32 36 -0.33324 32 37 0.12858 33 36 0.58209 4 Singlet-A 8.0625 153.78 0.0646 0.000 30 36 0.22906 32 36 0.54711 33 36 0.31599 33 37 0.15932 5 Singlet-A 8.0800 153.45 0.0830 0.000 31 36 0.66665 31 37 -0.10858 6 Singlet-A 8.1600 151.94 0.1211 0.000 30 36 0.63411 32 36 -0.20909 7 Singlet-A 8.2795 149.75 0.0961 0.000 29 36 0.68069 30 37 0.11334 8 Singlet-A 8.8064 140.79 0.0041 0.000 33 36 0.10427 35 37 0.67463 9 Singlet-A 8.9572 138.42 0.0306 0.000 32 36 -0.16020 32 37 0.24556 33 36 -0.12359 33 37 0.53651 33 40 0.12429 34 37 0.10487 35 37 0.14985 35 38 -0.14764 10 Singlet-A 8.9906 137.90 0.0075 0.000 31 36 -0.12039 34 37 0.65753 11 Singlet-A 9.0451 137.07 0.0177 0.000 32 37 0.30196 33 36 -0.10972 33 38 0.15989 35 38 0.56073 12 Singlet-A 9.1066 136.15 0.0076 0.000 31 37 0.10712 32 36 0.10115 32 37 0.41440 32 38 -0.13700 33 37 -0.25388 33 38 0.15677 34 38 -0.12590 35 38 -0.33842 13 Singlet-A 9.1483 135.53 0.0268 0.000 31 36 0.12061 31 37 0.52932 31 38 0.11461 31 39 -0.15957 31 40 -0.10959 32 38 0.10120 33 38 -0.11097 34 37 0.14501 34 39 0.16233 35 38 0.10641 14 Singlet-A 9.2408 134.17 0.0371 0.000 30 37 0.44329 30 38 -0.12011 31 37 -0.20374 33 38 -0.11528 34 38 -0.34703 35 39 0.18452 15 Singlet-A 9.2900 133.46 0.0284 0.000 28 36 0.10177 30 37 -0.34484 30 38 0.12300 32 37 -0.15569 33 38 0.10983 34 38 -0.34947 34 39 0.11654 35 39 0.36109 16 Singlet-A 9.3097 133.18 0.0256 0.000 28 36 0.11488 32 37 0.17204 32 38 0.14754 33 37 -0.10529 33 38 -0.12463 34 38 0.39490 34 39 0.15657 35 39 0.42807 17 Singlet-A 9.3660 132.38 0.0213 0.000 30 37 0.15941 31 37 0.10903 32 37 -0.21838 32 38 -0.36615 33 37 0.12658 33 38 0.41140 34 38 0.18288 34 39 0.10740 35 39 0.13464 18 Singlet-A 9.3955 131.96 0.0203 0.000 28 36 -0.16360 29 37 0.36449 29 39 0.12497 30 37 -0.18070 30 38 -0.18035 31 37 0.18667 31 38 -0.17356 31 39 0.15064 32 38 -0.16277 33 38 -0.12190 34 39 -0.21042 35 39 0.16504 19 Singlet-A 9.4396 131.34 0.0103 0.000 28 36 0.18522 29 37 -0.17351 29 39 0.15943 30 38 -0.23479 30 39 -0.19037 31 38 0.41820 32 38 -0.10723 34 39 -0.23302 35 39 0.15402 20 Singlet-A 9.4466 131.25 0.0651 0.000 28 36 0.37206 29 37 0.30114 29 38 -0.16576 30 37 -0.12609 31 38 0.11570 32 38 -0.16927 33 37 0.10938 33 38 -0.16121 34 39 0.29713 35 39 -0.13254 PT1589.300S Mon Apr 24 19:53:25 2023 -19.13282 -19.13182 -19.12484 -19.12332 -19.12300 -19.11280 -19.11013 -1.03044 -1.01919 -1.01305 -1.01177 -1.00688 -0.99885 -0.98839 -0.55165 -0.54018 -0.53184 -0.52894 -0.52718 -0.52143 -0.51868 -0.43115 -0.42508 -0.41001 -0.39959 -0.39237 -0.39183 -0.37425 -0.33382 -0.32860 -0.32458 -0.32302 -0.32122 -0.31681 -0.31001 0.00705 0.04299 0.05389 0.06134 0.07934 0.09071 0.10716 0.11354 0.12014 0.13400 0.14169 0.15016 0.15434 0.15963 0.16273 0.17331 0.17900 0.18410 0.19847 0.20658 0.21137 0.21869 0.22599 0.23539 0.24951 0.25430 0.25826 0.26625 0.26986 0.27285 0.27726 0.28280 0.28489 0.28845 0.29459 0.33743 0.36616 0.39190 0.42872 0.43715 0.46871 0.48296 0.50910 0.51754 0.53645 0.53910 0.55060 0.55652 0.57083 0.57570 0.60129 0.60772 0.62401 0.62500 0.64868 0.68206 0.92561 0.92868 0.93700 0.97570 0.98080 0.99100 1.00409 1.01949 1.02395 1.04164 1.04586 1.05806 1.06533 1.07154 1.07697 1.08319 1.08579 1.09845 1.11425 1.12502 1.13642 1.21921 1.23366 1.26156 1.27435 1.27669 1.28389 1.29526 1.31211 1.32105 1.34673 1.35857 1.37914 1.40173 1.40354 1.43727 1.44655 1.45110 1.47573 1.50695 1.51509 1.54570 1.56916 1.58262 1.61024 1.62009 1.63652 1.65371 1.68459 1.69762 1.73672 1.74559 1.77494 1.78202 1.81477 1.84119 2.02517 2.02936 2.03722 2.04219 2.05349 2.20655 2.25900 2.27169 2.31699 2.33264 2.33916 2.36634 2.39630 2.45035 2.53494 2.56681 2.57320 2.58279 2.61307 2.67709 2.69671 2.70877 2.72228 2.74705 2.75914 2.77380 2.81095 2.82275 3.06406 3.08033 3.08876 3.09134 3.10409 3.10976 3.12608 3.12840 3.13984 3.14847 3.15999 3.18322 3.19439 3.22232 3.28601 3.29727 3.31684 3.32572 3.33542 3.34976 3.36710 3.69423 3.70259 3.70840 3.71179 3.72663 3.74552 3.76990 3.88759 3.89967 3.91069 3.92652 3.93740 3.94145 3.94982 4.99296 5.00700 5.01056 5.01493 5.03798 5.05738 5.06845 5.33414 5.36643 5.38777 5.41866 5.45326 5.48147 5.48660 5.63258 5.64307 5.65272 5.66943 5.69686 5.73808 5.74196 49.87052 49.87694 49.89597 49.90663 49.92780 49.93188 49.97267 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.718459 0.387682 0.338958 0.323688 -0.732430 0.318132 -0.700257 0.303818 0.402587 0.392697 -0.722460 0.392768 -0.740487 0.356395 0.390418 -0.803284 0.394573 0.406764 -0.774222 0.391252 0.391864 0.00000 3.2406 7.5634 -4.5684 9.4116 -38.3709 -44.3862 -54.4017 -5.1206 -5.9581 -5.6033 7.3487 1.3334 -8.6821 -5.1206 -5.9581 -5.6033 -3.3341 52.7985 -47.8697 14.9658 35.6404 5.5827 20.6391 11.7135 -5.8913 -3.7139 -697.4082 -468.7203 -406.3694 0.8001 -59.3095 -50.1135 -39.7030 -39.1898 -36.7709 -188.9673 -224.6603 -183.7831 16.6641 26.2468 3.3072 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF163 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3609595 RMSD=1.043e-09 PG=C01 [X(H14O7)] 0 -0.5600237685 1.7206955094 -0.8249020362 0 0.0098523346 1.6440671762 -0.0198150439 0 -0.3869307723 2.5923721788 -1.2014106837 0 3.4012900547 0.0517919362 -0.4863396621 0 -2.9337740744 0.8586895759 0.3183472172 0 -3.3425270443 1.5693346813 0.8274664234 0 -0.2462721328 -2.5117920599 -0.0295298231 0 0.5870666411 -2.8730978627 0.2973212851 0 -2.1728105132 1.2765417477 -0.1382574954 0 0.0149488244 -1.8727835384 -0.7262765075 0 2.6759872309 -0.4741306707 -0.12741987 0 2.0273522195 -0.5453896081 -0.8574089067 0 0.5116310214 -0.5836896324 -1.8808435931 0 0.4501926491 -0.693464174 -2.8373585658 0 0.0810786672 0.2733619721 -1.6649380283 0 -1.1897432138 -0.7103131447 1.8990915108 0 -1.867740625 -0.1993876304 1.411338191 0 -0.8880908211 -1.3884421469 1.257775273 0 0.8942443859 1.0942685172 1.4008135545 0 1.5805210531 0.5560204616 0.954891921 0 0.2090104028 0.4457395095 1.6763058953 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.56,1.7207,-.8249;.0099,1.6441,-.0198;-.3869,2.5924,-1.2014;3.4013,.0518,-.4863;-2.9338,.8587,.3183;-3.3425,1.5693,.8275;-.2463,-2.5118,-.0295;.5871,-2.8731,.2973;-2.1728,1.2765,-.1383;.0149,-1.8728,-.7263;2.676,-.4741,-.1274;2.0274,-.5454,-.8574;.5116,-.5837,-1.8808;.4502,-.6935,-2.8374;.0811,.2734,-1.6649;-1.1897,-.7103,1.8991;-1.8677,-.1994,1.4113;-.8881,-1.3884,1.2578;.8942,1.0943,1.4008;1.5805,.556,.9549;.209,.4457,1.6763; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-solo/ CONF163 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 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 5.6000000 1.0000000 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 441 A 399 A 399 560 441 35 35 391.0075250141 21 21 21 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) -0.0184460762 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989341 0.000000 0.965163 1.566170 0.000000 4.311829 3.775558 4.616979 0.000000 2.772141 3.065307 3.435365 6.436742 0.000000 3.239685 3.458601 3.728069 7.036199 0.965038 0.000000 4.317987 4.163756 5.238853 4.481668 4.324793 5.193923 0.000000 4.866019 4.564924 5.750324 4.133879 5.130594 5.954659 0.965312 0.000000 1.808268 2.216556 2.459892 5.717672 0.980894 1.544858 4.251452 5.002615 0.000000 3.640524 3.587109 4.508312 3.902418 4.152969 5.053211 0.980828 1.541331 3.879473 0.000000 3.971840 3.406848 4.465239 0.965133 5.783125 6.427291 3.563881 3.209211 5.155173 3.065287 0.000000 3.439580 3.092829 3.973997 1.543380 5.288347 6.012193 3.117930 2.970867 4.634434 2.414319 0.979127 0.000000 2.752026 2.945863 3.369927 3.270873 4.334480 5.179285 2.778373 3.160931 3.701796 1.800411 2.787640 1.829288 0.000000 3.301316 3.687344 3.764814 3.845994 4.880460 5.738983 3.416911 3.820439 4.248084 2.457010 3.513693 2.535658 0.964752 0.000000 1.792051 2.142507 2.410747 3.530155 3.655867 4.428623 3.246352 3.742552 2.901231 2.343373 3.107452 2.260628 0.983122 1.563831 0.000000 3.704928 3.265630 4.600582 5.229596 2.828810 3.313556 2.802685 3.224959 3.010781 3.113708 4.371087 4.239717 4.147122 5.012348 3.909592 0.000000 3.224533 2.995310 4.100387 5.605975 1.857575 2.375769 3.170564 3.796820 2.161639 3.303660 4.805073 4.520916 4.080142 4.865013 3.672174 0.979096 0.000000 3.756582 3.410961 4.705915 4.849227 3.180715 3.867540 1.825103 2.302773 3.271323 2.233054 3.931588 3.699263 3.529558 4.363957 3.499019 0.980887 1.548272 0.000000 2.731504 1.761424 3.264551 3.306567 3.985092 4.301703 4.043554 4.129413 3.436392 3.755139 2.823115 3.011973 3.705565 4.621177 3.276272 2.801393 3.049954 3.059580 0.000000 3.017626 2.144971 3.559106 2.376256 4.568989 5.027867 3.703746 3.630180 3.975126 3.343117 1.852743 2.167302 3.237725 4.149701 3.031787 3.188962 3.559423 3.157011 0.979557 0.000000 2.910836 2.086260 3.639290 3.875936 3.448431 3.820525 3.444438 3.613752 3.107401 3.344490 3.191483 3.272371 3.715456 4.661451 3.348133 1.828279 2.190729 2.177848 0.982869 1.553590 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.7963,1.8004,-.5366;-.4669,1.5988,.3742;-.8437,2.762,-.6044;3.262,1.1603,.7721;-2.9355,.0375,-.5553;-3.683,.4062,-.0688;.7437,-2.229,-.73;1.5341,-2.46,-.2264;-2.2752,.7616,-.5964;.94,-1.3472,-1.112;2.6967,.3804,.7116;2.3279,.4027,-.1952;1.2432,.3386,-1.6668;1.476,.5496,-2.5789;.5021,.9345,-1.4175;-1.2344,-1.4884,1.1122;-1.8946,-1.0281,.5545;-.5602,-1.8093,.4762;.1487,.837,1.8382;1.07,.6722,1.5491;-.3162,-.0156,1.687; 1.3648569 0.9513753 0.8741718 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= 399 RedAO= T EigKep= 1.73D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 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= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.366459362448 -535.380074485441 -0.013615122994 -535.380138313481 -0.000063828039 -535.380150606561 -0.000012293081 -535.380157336825 -0.000006730264 -535.380157385333 -0.000000048507 -535.380157394729 -0.000000009397 -535.380157395028 -0.000000000299 -535.380157395 8 5.334613237826e+02 -2.047980038624e+03 5.881410028324e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223874 LenY= 11324028952 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. Fock matrices will be formed incrementally for 20 cycles. PT514.400S Mon Apr 24 19:54:30 2023 -19.13261 -19.13142 -19.12462 -19.12317 -19.12284 -19.11251 -19.10991 -1.02951 -1.01821 -1.01194 -1.01069 -1.00578 -0.99768 -0.98716 -0.55063 -0.53905 -0.53079 -0.52778 -0.52606 -0.52018 -0.51744 -0.43110 -0.42523 -0.41024 -0.39969 -0.39259 -0.39212 -0.37450 -0.33406 -0.32876 -0.32483 -0.32330 -0.32152 -0.31697 -0.31019 0.00591 0.04138 0.05230 0.05961 0.07750 0.08908 0.10594 0.11277 0.11919 0.13318 0.14091 0.14901 0.15277 0.15786 0.16103 0.17160 0.17672 0.18231 0.19499 0.20348 0.20603 0.21565 0.22211 0.23041 0.24402 0.25162 0.25580 0.26269 0.26592 0.26916 0.27426 0.27927 0.28063 0.28491 0.28647 0.32763 0.35215 0.36895 0.40793 0.41910 0.45675 0.46043 0.48853 0.49746 0.50488 0.51515 0.52271 0.52454 0.53043 0.53817 0.54521 0.55117 0.56404 0.57036 0.58318 0.60576 0.62600 0.63326 0.64866 0.65670 0.66855 0.68384 0.69409 0.71143 0.73306 0.74301 0.75444 0.75954 0.77749 0.78630 0.79837 0.81223 0.82888 0.84427 0.86110 0.86589 0.87131 0.88073 0.88821 0.89814 0.90503 0.91720 0.93197 0.93813 0.94402 0.95084 0.96105 0.96755 0.98387 0.99549 1.00989 1.01412 1.01846 1.04322 1.04748 1.04911 1.06225 1.06308 1.07876 1.08189 1.09305 1.10348 1.11493 1.12471 1.13196 1.15309 1.16434 1.17254 1.18431 1.19289 1.20279 1.22285 1.22761 1.25093 1.26132 1.27808 1.29484 1.30236 1.32179 1.33312 1.35089 1.36627 1.36911 1.39150 1.39969 1.43318 1.44102 1.46103 1.48775 1.51958 1.52812 1.53001 1.53795 1.54723 1.56341 1.58062 1.59392 1.60202 1.61689 1.62309 1.65803 1.70100 1.71383 1.75945 1.78764 1.82948 1.84280 1.85950 1.89803 1.93931 2.03486 2.04535 2.07103 2.16421 2.18820 2.19814 2.22844 2.25062 2.27452 2.33074 2.34773 2.67393 2.71673 2.72635 2.72761 2.74402 2.76049 2.77538 2.79834 2.80094 2.82796 2.88139 2.90256 2.95128 2.97846 3.09881 3.11244 3.11705 3.15751 3.16941 3.17401 3.19901 3.24545 3.25222 3.25877 3.26273 3.28882 3.30457 3.32157 3.32896 3.36126 3.37763 3.38449 3.40846 3.41558 3.42339 3.43655 3.45232 3.46614 3.48085 3.49205 3.50534 3.50898 3.51516 3.54126 3.54496 3.55602 3.56294 3.58877 3.62721 3.77749 3.78924 3.81831 3.84186 3.85850 3.90956 3.95912 4.01185 4.03569 4.05347 4.07047 4.08592 4.11553 4.13356 4.15061 4.16401 4.16807 4.18929 4.21328 4.22018 4.22593 4.29551 4.34400 4.34968 4.36773 4.38694 4.40550 4.44077 4.62473 4.63724 4.64617 4.64980 4.66086 4.75275 4.76504 4.80947 4.83746 4.86490 4.88743 4.89231 4.90775 4.91958 5.01386 5.01612 5.02385 5.02962 5.05875 5.13918 5.14357 5.14974 5.16810 5.19445 5.20771 5.21239 5.24452 5.25420 5.27029 5.27355 5.28704 5.29566 5.31033 5.31495 5.32691 5.33247 5.35923 5.36573 5.37044 5.38099 5.39387 5.41007 5.41975 5.43517 5.44996 5.45808 5.47603 5.54031 5.56203 5.57368 5.58706 5.59310 5.60055 5.60734 5.61905 5.62507 5.64798 5.66710 5.68612 5.70795 5.72666 5.74923 5.77246 5.78772 5.79391 5.81153 5.87586 5.88728 5.90561 5.93065 6.92496 6.94393 6.95339 6.97360 6.98404 6.99661 7.00817 7.01355 7.01900 7.05532 7.07515 7.09114 7.09751 7.16214 14.35215 14.35589 14.36814 14.37457 14.37931 14.38391 14.38501 14.38577 14.39403 14.40362 14.40481 14.41377 14.43316 14.44513 14.45102 14.46471 14.46738 14.47971 14.48966 14.49301 14.52051 14.67077 14.67477 14.68153 14.68383 14.68894 14.71072 14.71800 15.04901 15.06480 15.07141 15.07186 15.07748 15.08162 15.08558 49.99727 50.00388 50.01620 50.03287 50.05956 50.06921 50.07670 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.745520 0.461949 0.295014 0.292524 -0.767842 0.290713 -0.737970 0.286674 0.460382 0.441557 -0.751363 0.443766 -0.729209 0.311663 0.435728 -0.860310 0.423622 0.448682 -0.853106 0.422014 0.431032 -0.00000 3.1069 7.2716 -4.4365 9.0670 -38.2936 -43.9284 -53.4961 -4.9068 -5.6711 -5.4148 6.9458 1.3110 -8.2568 -4.9068 -5.6711 -5.4148 -3.6378 50.9541 -46.2931 14.4149 34.0236 5.9017 19.9993 11.4574 -5.5669 -3.6895 -696.6951 -463.9430 -401.1166 2.3917 -55.6628 -49.1175 -38.4889 -39.3120 -35.3741 -189.5163 -222.0044 -180.7166 16.3633 25.9233 4.0948 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF163 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3801574 RMSD=8.277e-09 Dipole=1.1952195,1.7482133,-2.8706083 Quadrupole=-1.5709929,2.2922689,-0.721276,-6.5199447,-5.368852,-2.1182269 PG=C01 [X(H14O7)] 0 -0.5600237685 1.7206955094 -0.8249020362 0 0.0098523346 1.6440671762 -0.0198150439 0 -0.3869307723 2.5923721788 -1.2014106837 0 3.4012900547 0.0517919362 -0.4863396621 0 -2.9337740744 0.8586895759 0.3183472172 0 -3.3425270443 1.5693346813 0.8274664234 0 -0.2462721328 -2.5117920599 -0.0295298231 0 0.5870666411 -2.8730978627 0.2973212851 0 -2.1728105132 1.2765417477 -0.1382574954 0 0.0149488244 -1.8727835384 -0.7262765075 0 2.6759872309 -0.4741306707 -0.12741987 0 2.0273522195 -0.5453896081 -0.8574089067 0 0.5116310214 -0.5836896324 -1.8808435931 0 0.4501926491 -0.693464174 -2.8373585658 0 0.0810786672 0.2733619721 -1.6649380283 0 -1.1897432138 -0.7103131447 1.8990915108 0 -1.867740625 -0.1993876304 1.411338191 0 -0.8880908211 -1.3884421469 1.257775273 0 0.8942443859 1.0942685172 1.4008135545 0 1.5805210531 0.5560204616 0.954891921 0 0.2090104028 0.4457395095 1.6763058953