Gaussian 16 GINC-CIBELES2-202 LAMSABHI Optimization 6Agua-solo CONF56 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0914,-1.8958,1.4769;.3456,-1.1411,2.0173;.7332,-1.8834,.7288;-2.7298,1.9692,-.0802;-1.3609,-1.3838,.722;1.7616,.9335,.8269;.0542,1.9928,-1.4806;-.6889,1.881,-.8402;1.8402,-1.7086,-.5817;1.9852,-.7409,-.4539;.2192,2.9404,-1.5003;2.6569,-2.1177,-.2823;-2.1704,-1.0572,.2623;-2.0182,-1.2637,-.6642;-1.92,1.6265,.3102;-2.038,.6462,.3109;2.0911,.9262,-.0772;1.365,1.3373,-.6051; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212926/Gau-3988.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212926/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF #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 6Agua-solo CONF56 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 3 4 5 6 7 7 7 8 9 9 10 13 13 15 17 2 3 5 9 15 13 17 8 11 18 15 10 12 17 14 16 16 18 0.9623 0.9858 1.715 1.7243 0.9621 0.9866 0.9623 0.9873 0.9621 1.7071 1.7041 0.9868 0.9613 1.7124 0.9614 1.7092 0.9873 0.9873 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 2 2 3 8 8 11 3 3 10 5 5 14 4 4 8 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 5 5 11 18 18 10 12 12 14 16 16 8 16 16 10 18 18 104.1427 103.6929 102.3307 104.7065 101.6418 104.8888 95.4691 105.404 104.6064 104.3673 104.6618 103.2461 106.3139 104.6785 103.5939 101.1204 104.3247 104.0205 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 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 7 9 13 7 1 1 7 9 13 7 3 5 8 10 16 18 3 5 8 10 16 18 9 13 15 17 15 17 9 13 15 17 15 17 4 7 1 2 6 1 4 7 1 2 6 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.7489 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 177.2069 177.0183 172.9838 177.8291 177.1052 177.0389 179.6399 179.1175 181.2782 177.9981 180.317 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 5 5 2 2 3 3 11 11 18 18 8 8 11 11 3 3 12 12 5 5 14 14 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 15 15 15 15 10 12 10 12 14 16 14 16 4 16 4 16 6 10 6 10 6 18 6 18 4 8 4 8 -23.9054 82.4975 82.7472 -170.8499 130.4546 23.0157 22.7223 -84.7166 71.1468 -178.7219 179.815 -70.0538 -18.2332 86.6586 90.5402 -164.568 18.8056 -88.3752 -87.5411 165.2782 -176.2138 72.9235 75.2365 -35.6262 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 210 A 204 A 312 210 284.8557859694 18 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= 204 RedAO= T EigKep= 3.72D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 64 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00039 0.00103 0.00171 0.00292 0.00420 0.00540 0.00769 0.00862 0.01117 0.01294 0.01414 0.01538 0.01622 0.01915 0.01990 0.02618 0.02789 0.03032 0.03239 0.03875 0.04482 0.04670 0.05306 0.06154 0.07151 0.07308 0.07458 0.07830 0.08283 0.09310 0.09833 0.10785 0.11648 0.13051 0.14250 0.46460 0.47199 0.48559 0.48960 0.49976 0.50847 0.54159 0.54674 0.54934 0.55434 0.55650 0.57354 -2.69481588e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.82377 1.86415 3.32127 3.30397 1.82375 1.86372 1.82360 1.86350 1.82376 3.31188 3.31844 1.86375 1.82358 3.31408 1.82378 3.31638 1.86389 1.86403 1.83584 1.91835 1.86360 1.83619 1.89685 1.91778 1.87761 1.94064 1.83936 1.83537 1.89664 1.91984 1.91307 1.83668 1.91931 1.91320 1.83646 1.87732 3.10585 3.14390 3.09147 3.12544 3.10595 3.13086 3.20499 3.16885 3.13056 3.20347 3.17209 3.06863 -0.76679 1.25369 1.27154 -2.99116 2.94197 0.88152 0.96093 -1.09953 1.06885 3.08239 3.11960 -1.15005 -0.89147 1.15399 1.12450 -3.11322 0.75917 -1.22076 -1.32409 2.97915 -3.12663 1.08365 1.15812 -0.91479 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00007 -0.00002 -0.00001 -0.00001 0.00001 0.00006 0.00002 -0.00026 -0.00035 -0.00001 0.00000 0.00001 0.00000 -0.00024 0.00005 0.00004 0.00003 0.00000 -0.00027 -0.00001 0.00006 -0.00009 0.00002 0.00003 0.00008 0.00002 -0.00011 -0.00007 -0.00023 -0.00005 -0.00006 -0.00000 -0.00001 -0.00008 0.00008 -0.00018 0.00014 -0.00009 0.00012 -0.00003 -0.00024 -0.00010 -0.00019 0.00046 -0.00021 0.00005 0.00086 0.00093 0.00073 0.00081 -0.00075 -0.00055 -0.00062 -0.00042 0.00040 0.00021 0.00025 0.00007 0.00005 -0.00002 0.00002 -0.00006 -0.00040 -0.00029 -0.00058 -0.00047 -0.00017 0.00024 -0.00008 0.00033 -0.00000 0.00002 0.00027 -0.00017 0.00000 -0.00001 -0.00001 -0.00007 -0.00003 0.00032 0.00017 -0.00002 -0.00001 0.00025 -0.00001 0.00024 -0.00005 -0.00006 -0.00009 0.00007 -0.00014 0.00000 0.00017 -0.00003 0.00013 -0.00000 -0.00009 0.00002 0.00014 -0.00003 0.00009 0.00001 -0.00028 -0.00021 0.00001 -0.00013 -0.00007 0.00005 -0.00012 -0.00009 0.00012 0.00005 0.00021 0.00033 0.00017 -0.00014 0.00009 -0.00004 0.00005 0.00007 0.00003 0.00005 -0.00014 -0.00025 0.00001 -0.00010 0.00002 -0.00011 0.00013 -0.00000 0.00035 0.00007 0.00044 0.00016 -0.00007 0.00010 -0.00003 0.00013 -0.00008 -0.00006 -0.00020 -0.00018 0.00000 0.00003 0.00033 -0.00020 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00006 -0.00018 -0.00003 -0.00001 0.00026 -0.00001 0.00000 0.00000 -0.00002 -0.00006 0.00007 -0.00040 -0.00001 0.00023 -0.00012 0.00015 0.00003 -0.00001 0.00003 0.00002 -0.00010 -0.00014 -0.00004 -0.00034 -0.00021 -0.00000 -0.00021 0.00001 -0.00013 0.00001 -0.00018 0.00024 0.00002 -0.00003 0.00024 -0.00002 0.00032 -0.00011 0.00001 0.00091 0.00100 0.00076 0.00086 -0.00089 -0.00080 -0.00061 -0.00052 0.00042 0.00010 0.00039 0.00007 0.00040 0.00005 0.00046 0.00011 -0.00047 -0.00019 -0.00061 -0.00034 -0.00026 0.00018 -0.00028 0.00015 1.82377 1.86417 3.32160 3.30377 1.82374 1.86370 1.82359 1.86349 1.82375 3.31194 3.31826 1.86372 1.82357 3.31434 1.82377 3.31638 1.86389 1.86401 1.83578 1.91842 1.86320 1.83618 1.89708 1.91766 1.87776 1.94067 1.83935 1.83540 1.89666 1.91974 1.91293 1.83664 1.91897 1.91299 1.83646 1.87711 3.10586 3.14377 3.09148 3.12526 3.10619 3.13088 3.20496 3.16909 3.13054 3.20378 3.17197 3.06865 -0.76589 1.25469 1.27230 -2.99031 2.94108 0.88072 0.96032 -1.10005 1.06927 3.08249 3.11999 -1.14998 -0.89107 1.15404 1.12496 -3.11311 0.75871 -1.22095 -1.32471 2.97881 -3.12688 1.08382 1.15784 -0.91464 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.001221 0.000358 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.186517e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 4 5 6 7 7 7 8 9 9 10 13 13 15 17 2 3 5 9 15 13 17 8 11 18 15 10 12 17 14 16 16 18 0.9651 0.9865 1.7575 1.7484 0.9651 0.9862 0.965 0.9861 0.9651 1.7526 1.756 0.9863 0.965 1.7537 0.9651 1.755 0.9863 0.9864 -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 2 2 3 8 8 11 3 3 10 5 5 14 4 4 8 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 5 5 11 18 18 10 12 12 14 16 16 8 16 16 10 18 18 105.1857 109.9133 106.7766 105.2058 108.6815 109.8808 107.5794 111.1903 105.3874 105.1589 108.6695 109.9989 109.6107 105.2338 109.9686 109.6183 105.2216 107.5627 -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 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 1 1 7 9 13 7 1 1 7 9 13 3 5 8 10 16 18 3 5 8 10 16 9 13 15 17 15 17 9 13 15 17 15 4 7 1 2 6 1 4 7 1 2 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.9519 -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 = 0.0 180.132 177.128 179.0746 177.9579 179.3852 183.6323 181.5619 179.368 183.5452 181.7472 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2 2 5 5 2 2 3 3 11 11 18 18 8 8 11 11 3 3 12 12 5 5 14 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 15 15 15 10 12 10 12 14 16 14 16 4 16 4 16 6 10 6 10 6 18 6 18 4 8 4 -43.9341 71.831 72.8538 -171.3811 168.5626 50.5073 55.0572 -62.9982 61.2407 176.6079 178.74 -65.8928 -51.0777 66.1187 64.4293 -178.3743 43.4975 -69.9446 -75.865 170.6928 -179.1424 62.0883 66.3555 -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) -0.0131980146 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.0914,-1.8958,1.4769;.3456,-1.1411,2.0173;.7332,-1.8834,.7288;-2.7298,1.9692,-.0802;-1.3609,-1.3838,.722;1.7616,.9335,.8269;.0542,1.9928,-1.4806;-.6889,1.881,-.8402;1.8402,-1.7086,-.5817;1.9852,-.7409,-.4539;.2192,2.9404,-1.5003;2.6569,-2.1177,-.2823;-2.1704,-1.0572,.2623;-2.0182,-1.2637,-.6642;-1.92,1.6265,.3102;-2.038,.6462,.3109;2.0911,.9262,-.0772;1.365,1.3373,-.6051; 0.000000 0.962347 0.000000 0.985785 1.536709 0.000000 5.032071 4.850922 5.243041 0.000000 1.714959 2.156049 2.152886 3.709445 0.000000 3.349195 2.779622 3.000402 4.697696 3.889858 0.000000 4.885589 4.705451 4.513010 3.116404 4.272591 3.059747 0.000000 4.499122 4.285869 4.319160 2.179582 3.681189 3.111607 0.987283 0.000000 2.707622 3.051330 1.724340 5.887472 3.471616 2.995198 4.206897 4.398694 0.000000 2.940790 2.992524 2.066778 5.451138 3.604478 2.119919 3.500804 3.764862 0.986844 0.000000 5.680575 5.389647 5.338767 3.414163 5.112168 3.438404 0.962127 1.543603 5.008471 4.214907 0.000000 3.118704 3.403591 2.185877 6.764663 4.206004 3.367800 5.010626 5.243648 0.961306 1.541567 5.745497 0.000000 2.700754 3.068709 3.054681 3.096668 0.986551 4.443249 4.157961 3.470382 4.149861 4.228669 4.979758 4.972376 0.000000 3.071563 3.576737 3.145624 3.361381 1.538913 4.619361 3.945337 3.418668 3.884852 4.042860 4.835250 4.767862 0.961391 0.000000 4.220575 3.963159 4.419752 0.962084 3.089318 3.781768 2.690459 1.704088 5.104648 4.630198 3.095279 5.942963 2.695752 3.051583 0.000000 3.515048 3.433330 3.775325 1.543328 2.179072 3.845238 3.065857 2.160946 4.624045 4.323705 3.693041 5.480271 1.709226 2.144474 0.987346 0.000000 3.791805 3.421644 3.222976 4.932379 4.229771 0.962323 2.693673 3.036758 2.694402 1.712406 3.096106 3.102889 4.712666 4.693243 4.090145 4.156673 0.000000 4.050890 3.749494 3.542815 4.176351 4.073827 1.539819 1.707149 2.137593 3.082858 2.174021 2.164279 3.702786 4.357174 4.267881 3.422380 3.591194 0.987331 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.6454,1.6321,.6744;-1.3561,1.2135,1.4913;-1.9621,.8821,.1186;3.2792,.7464,.1393;-.1786,2.068,-.1;-.6523,-1.4749,1.4345;1.6108,-1.7793,-.6021;1.9409,-.9402,-.1999;-2.3951,-.51,-.8023;-1.8175,-1.1359,-.3038;2.1822,-2.4643,-.2416;-3.2885,-.7317,-.5252;.6743,2.2716,-.552;.5597,1.9293,-1.4431;2.4247,.5254,.5224;1.8007,1.189,.1414;-.7477,-2.052,.6703;.1193,-1.9837,.2029; 1.5512662 1.3404428 0.8294347 -19.12261 -19.12197 -19.12177 -19.12172 -19.12162 -19.12158 -1.02780 -1.01966 -1.01934 -1.00343 -1.00308 -0.99513 -0.53389 -0.53325 -0.53064 -0.53001 -0.52809 -0.52765 -0.42911 -0.42092 -0.41436 -0.39672 -0.39281 -0.38152 -0.32578 -0.32518 -0.32349 -0.32075 -0.31860 -0.31772 0.00487 0.04485 0.05344 0.06567 0.08291 0.09502 0.11812 0.12055 0.12294 0.13617 0.14917 0.15830 0.16398 0.16612 0.17273 0.17924 0.18682 0.20243 0.21179 0.21645 0.22371 0.23969 0.24288 0.24852 0.25508 0.26209 0.27235 0.28575 0.29849 0.31676 0.33073 0.34827 0.36143 0.39332 0.41417 0.45967 0.49382 0.51204 0.51476 0.52496 0.53029 0.53281 0.58120 0.60645 0.62059 0.62343 0.63646 0.67203 0.93828 0.94501 0.94762 0.96123 0.97143 0.98482 0.99314 0.99740 1.00251 1.01131 1.02390 1.06662 1.07715 1.08452 1.09066 1.09856 1.12115 1.13135 1.20495 1.23544 1.24647 1.25782 1.26951 1.29551 1.32601 1.33839 1.34911 1.35619 1.38928 1.39482 1.39993 1.42266 1.44139 1.46903 1.47652 1.49823 1.58842 1.59196 1.61157 1.62492 1.63998 1.66636 1.69393 1.70667 1.73975 1.76045 1.80331 1.82138 2.01161 2.02077 2.02475 2.04571 2.05214 2.07244 2.30288 2.31731 2.32876 2.37686 2.40691 2.42688 2.58869 2.61439 2.61841 2.66311 2.67164 2.68518 2.73003 2.75496 2.77741 2.78084 2.81312 2.82478 3.06763 3.07324 3.07692 3.08736 3.09914 3.10724 3.13006 3.13862 3.14762 3.15921 3.16339 3.17631 3.29787 3.30335 3.32490 3.33465 3.34433 3.35663 3.66787 3.68668 3.70287 3.72304 3.73774 3.74614 3.88770 3.90258 3.91997 3.92314 3.93103 3.93727 4.98716 4.99548 4.99960 5.01357 5.01643 5.04108 5.38900 5.39805 5.41237 5.41362 5.41906 5.43130 5.66343 5.67248 5.67566 5.67833 5.68248 5.69405 49.86053 49.88371 49.90754 49.92521 49.92975 49.95975 1-A. 1.7135 -1.8701 1.9317 3.1882 -28.5940 -54.6755 -40.3403 -0.4217 -5.0848 -4.7571 12.6092 -13.4722 0.8630 -0.4217 -5.0848 -4.7571 16.7467 -30.1778 9.9270 23.5137 -21.3473 -2.8761 -4.0991 10.0608 -3.1016 -4.2202 -509.6275 -800.7758 -130.7350 50.3058 -15.1409 -58.6597 12.2328 -25.1904 -19.4160 -234.1376 -186.6957 -140.1056 -19.0707 19.9448 2.6106 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0575,-2.1714,1.4283;.1672,-1.695,2.237;.6782,-1.9766,.8007;-2.814,1.979,-.1382;-1.5187,-1.4966,.7222;2.4071,1.3591,.5789;.1105,2.1611,-1.4506;-.6636,1.9869,-.8651;1.8998,-1.6434,-.4049;2.0985,-.678,-.3688;.1852,3.1224,-1.4921;2.731,-2.0841,-.1903;-2.3433,-1.1052,.3487;-2.4235,-1.4824,-.5359;-1.9955,1.61,.2156;-2.1413,.6349,.2431;2.3536,1.0567,-.3359;1.5436,1.4837,-.7028; 0.000000 0.965098 0.000000 0.986465 1.550257 0.000000 5.222853 5.294038 5.359457 0.000000 1.757542 2.275040 2.250095 3.807622 0.000000 4.388641 4.134430 3.763638 5.306487 4.856689 0.000000 5.204468 5.335714 4.744535 3.210673 4.555667 3.167993 0.000000 4.787303 4.885546 4.503806 2.269952 3.922427 3.450858 0.986120 0.000000 2.733237 3.159778 1.748385 5.950858 3.602525 3.200022 4.332277 4.467829 0.000000 3.179312 3.399123 2.251921 5.589748 3.865788 2.267876 3.630759 3.869998 0.986254 0.000000 6.050784 6.092043 5.612436 3.483670 5.398316 3.512142 0.965091 1.550183 5.180164 4.400591 0.000000 3.225454 3.551973 2.282060 6.874501 4.386132 3.542880 5.145521 5.343353 0.964997 1.552092 5.939931 0.000000 2.743551 3.196177 3.176947 3.157646 0.986236 5.356460 4.463968 3.722288 4.342963 4.519549 5.258734 5.195908 0.000000 3.151307 3.800730 3.413389 3.506015 1.549800 5.714169 4.531333 3.904066 4.328248 4.595966 5.378105 5.200997 0.965102 0.000000 4.418765 4.436850 4.511596 0.965087 3.183561 4.424648 2.741337 1.756044 5.112982 4.726174 3.155783 6.012546 2.740608 3.211122 0.000000 3.690854 3.838328 3.883368 1.550637 2.271695 4.617934 3.204456 2.289002 4.684142 4.480394 3.822482 5.596477 1.754951 2.273714 0.986329 0.000000 4.398505 4.355679 3.646903 5.252959 4.757500 0.965006 2.737345 3.201307 2.738867 1.753737 3.210173 3.166773 5.215649 5.413653 4.418625 4.551614 0.000000 4.523833 4.543195 3.870801 4.421840 4.504510 1.550504 1.752572 2.269599 3.161390 2.256671 2.270082 3.794974 4.787032 4.956151 3.658429 3.897901 0.986402 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.14,1.4119,.5272;-2.0551,1.2718,1.4783;-2.1897,.5076,.1362;3.0695,1.5386,.1766;-.6773,2.1566,-.1012;-.2225,-2.4339,1.418;2.0881,-1.4407,-.5083;2.1844,-.5253,-.1544;-2.2237,-1.0488,-.6597;-1.5289,-1.6115,-.2434;2.8604,-1.92,-.1841;-3.057,-1.5068,-.4947;.1508,2.5802,-.429;.0951,2.5319,-1.3913;2.2679,1.1046,.4937;1.523,1.6461,.1404;-.2217,-2.5457,.4595;.6271,-2.1474,.153; 1.3253889 1.3105661 0.7196820 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 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= 204 RedAO= T EigKep= 6.22D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 209 209 209 209 209 MxSgAt= 18 MxSgA2= 18. 1 6.74129334e-01 -7.35762938e-01 7.59988350e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.001607652 -0.002228563 0.000948641 0.000895231 0.002348579 0.002829958 0.000937737 -0.000601950 -0.001235496 -0.002919125 0.001938514 -0.000755477 0.001167395 -0.000889259 0.000705943 -0.000381091 0.000419930 0.003744160 0.001143889 -0.001369690 -0.001923072 -0.001398234 0.000007814 0.000847169 -0.002117527 -0.000952659 -0.001893267 0.000337345 0.001589615 -0.000246710 0.000517982 0.003306375 -0.001058102 0.003596438 -0.002578052 0.000477817 -0.002490499 0.000616196 0.002150751 -0.000206844 -0.001403373 -0.004203003 0.001228967 0.000821141 0.001600905 -0.000253606 -0.001434419 0.000368957 0.002559066 -0.000188873 -0.001455774 -0.001009473 0.000598673 -0.000903399 0.004203003 0.001708029 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.874481388956 -458.874482007869 -0.000000618912 -458.874482010662 -0.000000002794 -458.874482014610 -0.000000003948 -458.874482014776 -0.000000000166 -458.874482014778 -0.000000000002 -458.874482015 6 4.572877156476e+02 -1.634106241648e+03 4.437050562422e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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) PT15441.200S Fri Sep 30 03:14:49 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.723420 0.302335 0.427289 0.324510 0.443469 0.304275 -0.780428 0.455708 -0.772181 0.432222 0.323355 0.322279 -0.752467 0.309126 -0.783750 0.453179 -0.726206 0.440705 -0.00000 -19.12270 -19.12262 -19.12261 -19.12255 -19.12243 -19.12221 -1.02306 -1.01638 -1.01634 -1.00267 -1.00261 -0.99552 -0.53369 -0.53241 -0.53091 -0.53028 -0.52941 -0.52820 -0.42924 -0.41823 -0.41449 -0.39030 -0.38854 -0.37585 -0.32677 -0.32547 -0.32401 -0.32089 -0.32015 -0.31785 0.00692 0.04364 0.04610 0.07732 0.08255 0.08504 0.11379 0.12130 0.12461 0.12973 0.14208 0.15625 0.16446 0.16613 0.16788 0.17217 0.17586 0.18844 0.19898 0.21848 0.22863 0.23209 0.23522 0.23882 0.24508 0.26406 0.28135 0.28659 0.28923 0.30966 0.31293 0.32599 0.33527 0.36834 0.39486 0.40738 0.48650 0.49965 0.50901 0.51289 0.52115 0.52585 0.60101 0.60463 0.60632 0.61801 0.62495 0.63860 0.92834 0.94493 0.94941 0.96576 0.98142 0.98636 0.99891 1.00002 1.00869 1.01602 1.02754 1.05261 1.07521 1.07973 1.08977 1.09997 1.10264 1.14211 1.20788 1.22808 1.24865 1.25695 1.27957 1.29834 1.30776 1.31241 1.32661 1.33445 1.34680 1.35841 1.37998 1.38726 1.41661 1.41961 1.44910 1.46111 1.57889 1.58780 1.60146 1.61657 1.63516 1.64410 1.65467 1.70176 1.71929 1.76783 1.79052 1.82760 2.01363 2.02044 2.02805 2.04259 2.04442 2.04976 2.26855 2.28362 2.29196 2.34168 2.35379 2.35866 2.54585 2.55380 2.56742 2.57970 2.60236 2.60597 2.70604 2.72556 2.73730 2.74266 2.75684 2.76479 3.07145 3.08320 3.09178 3.09805 3.10154 3.11144 3.12184 3.13219 3.13994 3.15372 3.16416 3.17089 3.28878 3.30165 3.30352 3.32175 3.32503 3.33719 3.66717 3.68674 3.69720 3.71213 3.71756 3.73063 3.87984 3.89713 3.90296 3.90953 3.91355 3.91992 4.97483 4.98295 4.98931 4.99726 5.00401 5.01836 5.37411 5.38962 5.39752 5.40316 5.40765 5.40995 5.65013 5.65345 5.65796 5.66340 5.67414 5.68191 49.84793 49.87679 49.88861 49.90894 49.91065 49.93141 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.744265 0.313272 0.435092 0.322350 0.433884 0.314420 -0.763581 0.438133 -0.771228 0.440521 0.322279 0.324843 -0.749025 0.313763 -0.764968 0.442408 -0.745282 0.437385 -0.00000 6.73590695e-01 -5.30364281e-01 9.92133217e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7121 -1.3481 2.5218 3.3328 -26.7669 -49.2596 -37.0698 5.4543 -5.0649 -9.7660 10.9319 -11.5608 0.6289 5.4543 -5.0649 -9.7660 36.9294 -10.8325 10.6399 16.8095 -26.9045 5.6147 -11.1401 7.1754 1.1859 -8.1989 -591.9370 -1013.3710 -93.0724 91.8556 -6.6884 8.7813 -38.1909 -23.2011 -32.3604 -212.8588 -172.8680 -122.9145 -13.1190 -2.1934 -7.9184 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.874482 5.304E-9 7.282E-6 1.7164614,1.2825019,-2.9989634,-5.5098926,10.7707617,0.5090504 C01 [X(H12O6)] 0.2709044 1.1443436 0.5800238 0.000000488 0.000000386 0.000011487 0.000012168 -0.000001086 0.000000045 -0.000006640 0.000004151 -0.000004658 0.000007277 -0.000001955 0.000014554 0.000000025 -0.000004061 0.000001337 0.000006798 -0.000011787 -0.000009042 -0.000005864 -0.000008679 0.000009592 -0.000004298 0.000001555 -0.000005686 -0.000003490 0.000000452 -0.000005258 -0.000000111 -0.000009617 -0.000003762 0.000001244 -0.000005220 -0.000000389 -0.000003772 -0.000002306 -0.000012702 0.000005093 0.000006548 0.000003700 -0.000007178 0.000006136 0.000017146 -0.000005578 0.000016862 0.000005790 0.000006454 0.000003144 0.000005653 -0.000001056 0.000006558 -0.000013078 -0.000001560 -0.000001081 -0.000014728 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0575,-2.1714,1.4283;.1672,-1.695,2.237;.6782,-1.9766,.8007;-2.814,1.979,-.1382;-1.5187,-1.4966,.7222;2.4071,1.3591,.5789;.1105,2.1611,-1.4506;-.6636,1.9869,-.8651;1.8998,-1.6434,-.4049;2.0985,-.678,-.3688;.1852,3.1224,-1.4921;2.731,-2.0841,-.1903;-2.3433,-1.1052,.3487;-2.4235,-1.4824,-.5359;-1.9955,1.61,.2156;-2.1413,.6349,.2431;2.3536,1.0567,-.3359;1.5436,1.4837,-.7028; Gaussian 16 GINC-CIBELES2-202 LAMSABHI Optimization 6Agua-solo CONF56 water EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0575,-2.1714,1.4283;.1672,-1.695,2.237;.6782,-1.9766,.8007;-2.814,1.979,-.1382;-1.5187,-1.4966,.7222;2.4071,1.3591,.5789;.1105,2.1611,-1.4506;-.6636,1.9869,-.8651;1.8998,-1.6434,-.4049;2.0985,-.678,-.3688;.1852,3.1224,-1.4921;2.731,-2.0841,-.1903;-2.3433,-1.1052,.3487;-2.4235,-1.4824,-.5359;-1.9955,1.61,.2156;-2.1413,.6349,.2431;2.3536,1.0567,-.3359;1.5436,1.4837,-.7028; Optimization 6Agua-solo CONF56 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF56/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 4 5 6 7 7 7 8 9 9 10 13 13 15 17 2 3 5 9 15 13 17 8 11 18 15 10 12 17 14 16 16 18 0.9651 0.9865 1.7575 1.7484 0.9651 0.9862 0.965 0.9861 0.9651 1.7526 1.756 0.9863 0.965 1.7537 0.9651 1.755 0.9863 0.9864 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 2 2 3 8 8 11 3 3 10 5 5 14 4 4 8 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 5 5 11 18 18 10 12 12 14 16 16 8 16 16 10 18 18 105.1857 109.9133 106.7766 105.2058 108.6815 109.8808 107.5794 111.1903 105.3874 105.1589 108.6695 109.9989 109.6107 105.2338 109.9686 109.6183 105.2216 107.5627 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 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 7 9 13 7 1 1 7 9 13 7 3 5 8 10 16 18 3 5 8 10 16 18 9 13 15 17 15 17 9 13 15 17 15 17 4 7 1 2 6 1 4 7 1 2 6 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.9519 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 180.132 177.128 179.0746 177.9579 179.3852 183.6323 181.5619 179.368 183.5452 181.7472 175.8197 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 5 5 2 2 3 3 11 11 18 18 8 8 11 11 3 3 12 12 5 5 14 14 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 15 15 15 15 10 12 10 12 14 16 14 16 4 16 4 16 6 10 6 10 6 18 6 18 4 8 4 8 -43.9341 71.831 72.8538 -171.3811 168.5626 50.5073 55.0572 -62.9982 61.2407 176.6079 178.74 -65.8928 -51.0777 66.1187 64.4293 -178.3743 43.4975 -69.9446 -75.865 170.6928 -179.1424 62.0883 66.3555 -52.4137 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. 0.00011 0.00029 0.00040 0.00093 0.00136 0.00277 0.00323 0.00394 0.00402 0.00476 0.00570 0.00789 0.01083 0.01265 0.01301 0.01414 0.01419 0.01467 0.01622 0.01668 0.01741 0.01748 0.01797 0.01815 0.01894 0.01922 0.01968 0.02025 0.02139 0.02181 0.06170 0.06489 0.06831 0.07102 0.07229 0.07406 0.43846 0.43985 0.44961 0.45131 0.45598 0.45635 0.52651 0.52668 0.52680 0.52686 0.52727 0.52743 Angle between quadratic step and forces= 63.59 degrees. 1 2 3 0.00148931 0.00000165 0.00000000 0.00000116 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.82377 1.86415 3.32127 3.30397 1.82375 1.86372 1.82360 1.86350 1.82376 3.31188 3.31844 1.86375 1.82358 3.31408 1.82378 3.31638 1.86389 1.86403 1.83584 1.91835 1.86360 1.83619 1.89685 1.91778 1.87761 1.94064 1.83936 1.83537 1.89664 1.91984 1.91307 1.83668 1.91931 1.91320 1.83646 1.87732 3.10585 3.14390 3.09147 3.12544 3.10595 3.13086 3.20499 3.16885 3.13056 3.20347 3.17209 3.06863 -0.76679 1.25369 1.27154 -2.99116 2.94197 0.88152 0.96093 -1.09953 1.06885 3.08239 3.11960 -1.15005 -0.89147 1.15399 1.12450 -3.11322 0.75917 -1.22076 -1.32409 2.97915 -3.12663 1.08365 1.15812 -0.91479 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00017 0.00014 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00030 -0.00009 -0.00001 -0.00000 0.00013 -0.00001 -0.00017 0.00001 0.00002 -0.00002 0.00069 -0.00084 -0.00002 0.00167 -0.00042 -0.00008 0.00044 0.00002 0.00007 0.00132 0.00021 0.00007 -0.00002 -0.00153 -0.00119 0.00006 -0.00047 -0.00007 -0.00001 0.00001 -0.00035 0.00026 0.00038 -0.00002 0.00008 0.00014 0.00031 -0.00013 -0.00021 0.00053 0.00076 0.00090 0.00112 -0.00031 -0.00126 -0.00018 -0.00113 0.00222 0.00130 0.00259 0.00167 0.00153 0.00007 0.00230 0.00084 -0.00068 0.00016 -0.00117 -0.00033 -0.00187 -0.00104 -0.00283 -0.00200 -0.00000 -0.00001 0.00017 0.00014 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00030 -0.00009 -0.00001 -0.00000 0.00013 -0.00001 -0.00017 0.00001 0.00002 -0.00002 0.00069 -0.00084 -0.00002 0.00167 -0.00042 -0.00008 0.00044 0.00002 0.00006 0.00132 0.00021 0.00007 -0.00002 -0.00153 -0.00120 0.00006 -0.00047 -0.00007 -0.00001 0.00001 -0.00035 0.00026 0.00038 -0.00002 0.00008 0.00014 0.00031 -0.00013 -0.00021 0.00053 0.00076 0.00090 0.00112 -0.00031 -0.00126 -0.00018 -0.00113 0.00221 0.00130 0.00259 0.00167 0.00153 0.00007 0.00230 0.00084 -0.00068 0.00016 -0.00117 -0.00033 -0.00187 -0.00104 -0.00283 -0.00200 1.82377 1.86414 3.32144 3.30411 1.82373 1.86370 1.82360 1.86350 1.82376 3.31158 3.31835 1.86374 1.82358 3.31421 1.82376 3.31621 1.86390 1.86405 1.83581 1.91903 1.86276 1.83617 1.89852 1.91737 1.87753 1.94108 1.83938 1.83543 1.89796 1.92005 1.91314 1.83666 1.91778 1.91201 1.83652 1.87686 3.10578 3.14389 3.09148 3.12509 3.10621 3.13124 3.20497 3.16894 3.13070 3.20378 3.17196 3.06842 -0.76626 1.25445 1.27243 -2.99004 2.94166 0.88025 0.96075 -1.10066 1.07107 3.08369 3.12219 -1.14837 -0.88994 1.15406 1.12680 -3.11238 0.75850 -1.22061 -1.32526 2.97882 -3.12850 1.08261 1.15529 -0.91679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.004914 0.001490 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.764574e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 274.2419772628 18 18 18 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) -0.0117452912 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965098 0.000000 0.986465 1.550257 0.000000 5.222853 5.294038 5.359457 0.000000 1.757542 2.275040 2.250095 3.807622 0.000000 4.388641 4.134430 3.763638 5.306487 4.856689 0.000000 5.204468 5.335714 4.744535 3.210673 4.555667 3.167993 0.000000 4.787303 4.885546 4.503806 2.269952 3.922427 3.450858 0.986120 0.000000 2.733237 3.159778 1.748385 5.950858 3.602525 3.200022 4.332277 4.467829 0.000000 3.179312 3.399123 2.251921 5.589748 3.865788 2.267876 3.630759 3.869998 0.986254 0.000000 6.050784 6.092043 5.612436 3.483670 5.398316 3.512142 0.965091 1.550183 5.180164 4.400591 0.000000 3.225454 3.551973 2.282060 6.874501 4.386132 3.542880 5.145521 5.343353 0.964997 1.552092 5.939931 0.000000 2.743551 3.196177 3.176947 3.157646 0.986236 5.356460 4.463968 3.722288 4.342963 4.519549 5.258734 5.195908 0.000000 3.151307 3.800730 3.413389 3.506015 1.549800 5.714169 4.531333 3.904066 4.328248 4.595966 5.378105 5.200997 0.965102 0.000000 4.418765 4.436850 4.511596 0.965087 3.183561 4.424648 2.741337 1.756044 5.112982 4.726174 3.155783 6.012546 2.740608 3.211122 0.000000 3.690854 3.838328 3.883368 1.550637 2.271695 4.617934 3.204456 2.289002 4.684142 4.480394 3.822482 5.596477 1.754951 2.273714 0.986329 0.000000 4.398505 4.355679 3.646903 5.252959 4.757500 0.965006 2.737345 3.201307 2.738867 1.753737 3.210173 3.166773 5.215649 5.413653 4.418625 4.551614 0.000000 4.523833 4.543195 3.870801 4.421840 4.504510 1.550504 1.752572 2.269599 3.161390 2.256671 2.270082 3.794974 4.787032 4.956151 3.658429 3.897901 0.986402 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.14,1.4119,.5272;-2.0551,1.2718,1.4783;-2.1897,.5076,.1362;3.0695,1.5386,.1766;-.6773,2.1566,-.1012;-.2225,-2.4339,1.418;2.0881,-1.4407,-.5083;2.1844,-.5253,-.1544;-2.2237,-1.0488,-.6597;-1.5289,-1.6115,-.2434;2.8604,-1.92,-.1841;-3.057,-1.5068,-.4947;.1508,2.5802,-.429;.0951,2.5319,-1.3913;2.2679,1.1046,.4937;1.523,1.6461,.1404;-.2217,-2.5457,.4595;.6271,-2.1474,.153; 1.3253889 1.3105661 0.7196820 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= 204 RedAO= T EigKep= 6.22D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 209 209 209 209 209 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.874482014786 -458.874482015 1 4.572877145135e+02 -1.634106224843e+03 4.437050405712e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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. 5491 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929618. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.53D+01 1.51D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 8.80D-01 1.67D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 9.59D-03 1.54D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 2.99D-05 5.71D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 2.90D-08 1.49D-05. 27 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 2.89D-11 5.82D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 1.74D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 300 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.445 -0.168 64.825 -0.510 -0.063 60.836 61.702 0.237 59.236 -0.354 -0.400 57.429 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1113.800S Fri Sep 30 03:17:09 2022 -19.12270 -19.12262 -19.12261 -19.12255 -19.12243 -19.12221 -1.02306 -1.01638 -1.01634 -1.00267 -1.00261 -0.99552 -0.53369 -0.53241 -0.53091 -0.53028 -0.52941 -0.52820 -0.42924 -0.41823 -0.41449 -0.39030 -0.38854 -0.37585 -0.32677 -0.32547 -0.32401 -0.32089 -0.32015 -0.31785 0.00692 0.04364 0.04610 0.07733 0.08255 0.08504 0.11379 0.12130 0.12461 0.12973 0.14208 0.15625 0.16446 0.16613 0.16788 0.17217 0.17586 0.18844 0.19898 0.21848 0.22863 0.23209 0.23522 0.23882 0.24508 0.26406 0.28135 0.28659 0.28923 0.30966 0.31293 0.32599 0.33527 0.36834 0.39486 0.40738 0.48650 0.49965 0.50901 0.51289 0.52115 0.52585 0.60101 0.60463 0.60632 0.61801 0.62495 0.63860 0.92834 0.94493 0.94941 0.96576 0.98142 0.98636 0.99891 1.00002 1.00869 1.01602 1.02754 1.05261 1.07521 1.07973 1.08977 1.09997 1.10264 1.14211 1.20788 1.22808 1.24865 1.25695 1.27957 1.29834 1.30776 1.31241 1.32661 1.33445 1.34680 1.35841 1.37998 1.38726 1.41661 1.41961 1.44910 1.46111 1.57889 1.58780 1.60146 1.61657 1.63516 1.64410 1.65467 1.70176 1.71929 1.76783 1.79052 1.82760 2.01363 2.02044 2.02805 2.04259 2.04442 2.04976 2.26855 2.28362 2.29196 2.34168 2.35379 2.35866 2.54585 2.55380 2.56742 2.57970 2.60236 2.60597 2.70604 2.72556 2.73730 2.74266 2.75684 2.76479 3.07145 3.08320 3.09178 3.09805 3.10154 3.11144 3.12184 3.13219 3.13994 3.15372 3.16416 3.17089 3.28878 3.30165 3.30352 3.32175 3.32503 3.33719 3.66717 3.68674 3.69720 3.71213 3.71756 3.73063 3.87984 3.89713 3.90296 3.90953 3.91355 3.91992 4.97483 4.98295 4.98931 4.99726 5.00401 5.01836 5.37411 5.38962 5.39752 5.40316 5.40765 5.40995 5.65013 5.65345 5.65796 5.66340 5.67414 5.68191 49.84793 49.87679 49.88861 49.90894 49.91065 49.93141 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.744265 0.313272 0.435092 0.322350 0.433884 0.314420 -0.763581 0.438133 -0.771228 0.440521 0.322279 0.324843 -0.749025 0.313763 -0.764968 0.442408 -0.745282 0.437385 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.004099 -0.003169 -0.005864 -0.001378 -0.000210 0.006523 0.00000 6.73590692e-01 -5.30364295e-01 9.92133222e-01 6.64446986e+01 -1.68183039e-01 6.48249912e+01 -5.09500321e-01 -6.26785318e-02 6.08362510e+01 -10.2120 -0.0015 -0.0013 -0.0007 0.6719 8.3937 17.1222 28.9079 36.7553 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6038 28.7453 35.9024 37.9057 40.3633 62.0363 175.1420 203.2187 205.3567 227.3771 230.6535 236.0848 245.4702 255.5372 257.2911 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0.081004 0.100000e+01 0.000000 0.000000 0.441542e+08 7.644972 17.603198 0.776241e+06 5.889997 13.562218 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7121 -1.3481 2.5218 3.3328 -26.7669 -49.2596 -37.0698 5.4543 -5.0649 -9.7660 10.9319 -11.5608 0.6289 5.4543 -5.0649 -9.7660 36.9294 -10.8325 10.6399 16.8095 -26.9045 5.6147 -11.1401 7.1754 1.1859 -8.1989 -591.9370 -1013.3711 -93.0724 91.8556 -6.6884 8.7813 -38.1909 -23.2011 -32.3604 -212.8588 -172.8680 -122.9145 -13.1190 -2.1934 -7.9184 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.874482 8.556E-10 7.282E-6 0.1441832 0.1603727 -458.7141093 -458.7131651 -458.7757674 1.7164612,1.2825023,-2.9989635,-5.5098926,10.7707613,0.5090504 C01 [X(H12O6)] 0.2709044 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-0.000005856 -0.000008683 0.000009580 -0.000004311 0.000001551 -0.000005675 -0.000003488 0.000000455 -0.000005258 -0.000000111 -0.000009622 -0.000003764 0.000001246 -0.000005212 -0.000000389 -0.000003773 -0.000002305 -0.000012702 0.000005091 0.000006548 0.000003704 -0.000007178 0.000006135 0.000017142 -0.000005585 0.000016857 0.000005783 0.000006455 0.000003156 0.000005652 -0.000001070 0.000006567 -0.000013074 -0.000001544 -0.000001088 -0.000014720 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0575,-2.1714,1.4283;.1672,-1.695,2.237;.6782,-1.9766,.8007;-2.814,1.979,-.1382;-1.5187,-1.4966,.7222;2.4071,1.3591,.5789;.1105,2.1611,-1.4506;-.6636,1.9869,-.8651;1.8998,-1.6434,-.4049;2.0985,-.678,-.3688;.1852,3.1224,-1.4921;2.731,-2.0841,-.1903;-2.3433,-1.1052,.3487;-2.4235,-1.4824,-.5359;-1.9955,1.61,.2156;-2.1413,.6349,.2431;2.3536,1.0567,-.3359;1.5436,1.4837,-.7028; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0575,-2.1714,1.4283;.1672,-1.695,2.237;.6782,-1.9766,.8007;-2.814,1.979,-.1382;-1.5187,-1.4966,.7222;2.4071,1.3591,.5789;.1105,2.1611,-1.4506;-.6636,1.9869,-.8651;1.8998,-1.6434,-.4049;2.0985,-.678,-.3688;.1852,3.1224,-1.4921;2.731,-2.0841,-.1903;-2.3433,-1.1052,.3487;-2.4235,-1.4824,-.5359;-1.9955,1.61,.2156;-2.1413,.6349,.2431;2.3536,1.0567,-.3359;1.5436,1.4837,-.7028; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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 6Agua-solo CONF56 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 274.2419772628 18 18 18 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) -0.0117452912 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965098 0.000000 0.986465 1.550257 0.000000 5.222853 5.294038 5.359457 0.000000 1.757542 2.275040 2.250095 3.807622 0.000000 4.388641 4.134430 3.763638 5.306487 4.856689 0.000000 5.204468 5.335714 4.744535 3.210673 4.555667 3.167993 0.000000 4.787303 4.885546 4.503806 2.269952 3.922427 3.450858 0.986120 0.000000 2.733237 3.159778 1.748385 5.950858 3.602525 3.200022 4.332277 4.467829 0.000000 3.179312 3.399123 2.251921 5.589748 3.865788 2.267876 3.630759 3.869998 0.986254 0.000000 6.050784 6.092043 5.612436 3.483670 5.398316 3.512142 0.965091 1.550183 5.180164 4.400591 0.000000 3.225454 3.551973 2.282060 6.874501 4.386132 3.542880 5.145521 5.343353 0.964997 1.552092 5.939931 0.000000 2.743551 3.196177 3.176947 3.157646 0.986236 5.356460 4.463968 3.722288 4.342963 4.519549 5.258734 5.195908 0.000000 3.151307 3.800730 3.413389 3.506015 1.549800 5.714169 4.531333 3.904066 4.328248 4.595966 5.378105 5.200997 0.965102 0.000000 4.418765 4.436850 4.511596 0.965087 3.183561 4.424648 2.741337 1.756044 5.112982 4.726174 3.155783 6.012546 2.740608 3.211122 0.000000 3.690854 3.838328 3.883368 1.550637 2.271695 4.617934 3.204456 2.289002 4.684142 4.480394 3.822482 5.596477 1.754951 2.273714 0.986329 0.000000 4.398505 4.355679 3.646903 5.252959 4.757500 0.965006 2.737345 3.201307 2.738867 1.753737 3.210173 3.166773 5.215649 5.413653 4.418625 4.551614 0.000000 4.523833 4.543195 3.870801 4.421840 4.504510 1.550504 1.752572 2.269599 3.161390 2.256671 2.270082 3.794974 4.787032 4.956151 3.658429 3.897901 0.986402 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.14,1.4119,.5272;-2.0551,1.2718,1.4783;-2.1897,.5076,.1362;3.0695,1.5386,.1766;-.6773,2.1566,-.1012;-.2225,-2.4339,1.418;2.0881,-1.4407,-.5083;2.1844,-.5253,-.1544;-2.2237,-1.0488,-.6597;-1.5289,-1.6115,-.2434;2.8604,-1.92,-.1841;-3.057,-1.5068,-.4947;.1508,2.5802,-.429;.0951,2.5319,-1.3913;2.2679,1.1046,.4937;1.523,1.6461,.1404;-.2217,-2.5457,.4595;.6271,-2.1474,.153; 1.3253889 1.3105661 0.7196820 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= 204 RedAO= T EigKep= 6.22D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 209 209 209 209 209 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.874482014780 -458.874482015 1 4.572877162131e+02 -1.634106225356e+03 4.437050393848e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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. PT43.200S Fri Sep 30 03:17:15 2022 -19.12270 -19.12262 -19.12261 -19.12255 -19.12243 -19.12221 -1.02306 -1.01638 -1.01634 -1.00267 -1.00261 -0.99552 -0.53369 -0.53241 -0.53091 -0.53028 -0.52941 -0.52820 -0.42924 -0.41823 -0.41449 -0.39030 -0.38854 -0.37585 -0.32677 -0.32547 -0.32401 -0.32089 -0.32015 -0.31785 0.00692 0.04364 0.04610 0.07732 0.08255 0.08504 0.11379 0.12130 0.12461 0.12973 0.14208 0.15625 0.16446 0.16613 0.16788 0.17217 0.17586 0.18844 0.19898 0.21848 0.22863 0.23209 0.23522 0.23882 0.24508 0.26406 0.28135 0.28659 0.28923 0.30966 0.31293 0.32599 0.33527 0.36834 0.39486 0.40738 0.48650 0.49965 0.50901 0.51289 0.52115 0.52585 0.60101 0.60463 0.60632 0.61801 0.62495 0.63860 0.92834 0.94493 0.94941 0.96576 0.98142 0.98636 0.99891 1.00002 1.00869 1.01602 1.02754 1.05261 1.07521 1.07973 1.08977 1.09997 1.10264 1.14211 1.20788 1.22808 1.24865 1.25695 1.27957 1.29834 1.30776 1.31241 1.32661 1.33445 1.34680 1.35841 1.37998 1.38726 1.41661 1.41961 1.44910 1.46111 1.57889 1.58780 1.60146 1.61657 1.63516 1.64410 1.65467 1.70176 1.71929 1.76783 1.79052 1.82760 2.01363 2.02044 2.02805 2.04259 2.04442 2.04976 2.26855 2.28362 2.29196 2.34168 2.35379 2.35866 2.54585 2.55380 2.56742 2.57970 2.60236 2.60597 2.70604 2.72556 2.73730 2.74266 2.75684 2.76479 3.07145 3.08320 3.09178 3.09805 3.10154 3.11144 3.12184 3.13219 3.13994 3.15372 3.16416 3.17089 3.28878 3.30165 3.30352 3.32175 3.32503 3.33719 3.66717 3.68674 3.69720 3.71213 3.71756 3.73063 3.87984 3.89713 3.90296 3.90953 3.91355 3.91992 4.97483 4.98295 4.98931 4.99726 5.00401 5.01836 5.37411 5.38962 5.39752 5.40316 5.40765 5.40995 5.65013 5.65345 5.65796 5.66340 5.67414 5.68191 49.84793 49.87679 49.88861 49.90894 49.91065 49.93141 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.744265 0.313272 0.435092 0.322350 0.433884 0.314420 -0.763581 0.438133 -0.771228 0.440521 0.322279 0.324843 -0.749025 0.313763 -0.764968 0.442408 -0.745282 0.437385 0.00000 1.7121 -1.3481 2.5218 3.3328 -26.7669 -49.2596 -37.0698 5.4543 -5.0649 -9.7660 10.9319 -11.5608 0.6289 5.4543 -5.0649 -9.7660 36.9294 -10.8325 10.6399 16.8095 -26.9045 5.6146 -11.1401 7.1754 1.1859 -8.1989 -591.9370 -1013.3710 -93.0724 91.8556 -6.6884 8.7813 -38.1909 -23.2011 -32.3604 -212.8588 -172.8680 -122.9145 -13.1190 -2.1934 -7.9184 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-202 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF56 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.874482 RMSD=8.799e-10 Dipole=0.2709043,1.1443436,0.5800238 Quadrupole=1.7164614,1.2825017,-2.9989632,-5.5098926,10.7707617,0.5090503 PG=C01 [X(H12O6)] 0 -0.0575204701 -2.1714216187 1.4282984079 0 0.1671572735 -1.6949604535 2.2369507357 0 0.6781943522 -1.9765964879 0.8006994423 0 -2.8140222233 1.9789791196 -0.1382483089 0 -1.5187087639 -1.4966054906 0.7222497833 0 2.4071062147 1.3590666691 0.5789225526 0 0.1105468816 2.1610619023 -1.4505596331 0 -0.6635898774 1.9868754506 -0.8650647354 0 1.8997847216 -1.643398262 -0.4049316856 0 2.0984504245 -0.6780361971 -0.368813549 0 0.1852480991 3.1223591582 -1.4921367103 0 2.7310225811 -2.084089699 -0.1903290208 0 -2.3432843965 -1.1051714592 0.3487303953 0 -2.4234848071 -1.4824451247 -0.535946684 0 -1.9954520363 1.6100116272 0.2155860003 0 -2.1413168947 0.6349166374 0.243114105 0 2.3535653676 1.0567339777 -0.3359349794 0 1.5435733491 1.4837041826 -0.7028100845 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0575,-2.1714,1.4283;.1672,-1.695,2.237;.6782,-1.9766,.8007;-2.814,1.979,-.1382;-1.5187,-1.4966,.7222;2.4071,1.3591,.5789;.1105,2.1611,-1.4506;-.6636,1.9869,-.8651;1.8998,-1.6434,-.4049;2.0985,-.678,-.3688;.1852,3.1224,-1.4921;2.731,-2.0841,-.1903;-2.3433,-1.1052,.3487;-2.4235,-1.4824,-.5359;-1.9955,1.61,.2156;-2.1413,.6349,.2431;2.3536,1.0567,-.3359;1.5436,1.4837,-.7028; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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 6Agua-solo CONF56 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 274.2419772628 18 18 18 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) -0.0117452912 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965098 0.000000 0.986465 1.550257 0.000000 5.222853 5.294038 5.359457 0.000000 1.757542 2.275040 2.250095 3.807622 0.000000 4.388641 4.134430 3.763638 5.306487 4.856689 0.000000 5.204468 5.335714 4.744535 3.210673 4.555667 3.167993 0.000000 4.787303 4.885546 4.503806 2.269952 3.922427 3.450858 0.986120 0.000000 2.733237 3.159778 1.748385 5.950858 3.602525 3.200022 4.332277 4.467829 0.000000 3.179312 3.399123 2.251921 5.589748 3.865788 2.267876 3.630759 3.869998 0.986254 0.000000 6.050784 6.092043 5.612436 3.483670 5.398316 3.512142 0.965091 1.550183 5.180164 4.400591 0.000000 3.225454 3.551973 2.282060 6.874501 4.386132 3.542880 5.145521 5.343353 0.964997 1.552092 5.939931 0.000000 2.743551 3.196177 3.176947 3.157646 0.986236 5.356460 4.463968 3.722288 4.342963 4.519549 5.258734 5.195908 0.000000 3.151307 3.800730 3.413389 3.506015 1.549800 5.714169 4.531333 3.904066 4.328248 4.595966 5.378105 5.200997 0.965102 0.000000 4.418765 4.436850 4.511596 0.965087 3.183561 4.424648 2.741337 1.756044 5.112982 4.726174 3.155783 6.012546 2.740608 3.211122 0.000000 3.690854 3.838328 3.883368 1.550637 2.271695 4.617934 3.204456 2.289002 4.684142 4.480394 3.822482 5.596477 1.754951 2.273714 0.986329 0.000000 4.398505 4.355679 3.646903 5.252959 4.757500 0.965006 2.737345 3.201307 2.738867 1.753737 3.210173 3.166773 5.215649 5.413653 4.418625 4.551614 0.000000 4.523833 4.543195 3.870801 4.421840 4.504510 1.550504 1.752572 2.269599 3.161390 2.256671 2.270082 3.794974 4.787032 4.956151 3.658429 3.897901 0.986402 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.14,1.4119,.5272;-2.0551,1.2718,1.4783;-2.1897,.5076,.1362;3.0695,1.5386,.1766;-.6773,2.1566,-.1012;-.2225,-2.4339,1.418;2.0881,-1.4407,-.5083;2.1844,-.5253,-.1544;-2.2237,-1.0488,-.6597;-1.5289,-1.6115,-.2434;2.8604,-1.92,-.1841;-3.057,-1.5068,-.4947;.1508,2.5802,-.429;.0951,2.5319,-1.3913;2.2679,1.1046,.4937;1.523,1.6461,.1404;-.2217,-2.5457,.4595;.6271,-2.1474,.153; 1.3253889 1.3105661 0.7196820 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= 204 RedAO= T EigKep= 6.22D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 209 209 209 209 209 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.874482014780 -458.874482015 1 4.572877162131e+02 -1.634106225356e+03 4.437050393848e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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 7.8857 157.23 0.0174 0.000 28 33 0.10338 30 31 0.67731 -458.584689319 2 Singlet-A 7.9445 156.06 0.0450 0.000 28 31 0.12343 29 31 0.66612 29 32 0.13437 3 Singlet-A 7.9703 155.56 0.0776 0.000 28 31 0.66343 29 31 -0.12228 30 33 0.11659 4 Singlet-A 8.0481 154.05 0.0471 0.000 27 31 0.67507 5 Singlet-A 8.1059 152.95 0.0474 0.000 25 31 -0.11637 26 31 0.66267 6 Singlet-A 8.1452 152.22 0.2201 0.000 25 31 0.66378 26 31 0.11926 26 32 -0.12341 7 Singlet-A 8.9460 138.59 0.0059 0.000 26 33 0.12634 28 31 -0.11300 28 32 -0.23618 28 33 -0.13970 30 31 0.13300 30 32 0.56275 8 Singlet-A 9.0008 137.75 0.0098 0.000 26 31 0.10838 28 32 -0.17785 29 31 -0.13053 29 32 0.46854 29 33 -0.11177 29 34 -0.10992 30 32 -0.14910 30 33 0.32969 9 Singlet-A 9.0222 137.42 0.0400 0.000 26 32 0.25523 28 32 -0.14029 29 32 -0.34910 29 33 0.15489 30 33 0.41224 10 Singlet-A 9.0812 136.53 0.0117 0.000 25 32 -0.15577 26 31 -0.12364 26 32 -0.17405 28 32 0.24627 28 33 0.42357 30 32 0.16775 30 33 0.30127 30 35 -0.10184 11 Singlet-A 9.1090 136.11 0.0300 0.000 24 31 -0.12381 25 31 0.13672 25 33 -0.13395 26 32 0.29323 27 32 0.11309 28 32 0.42971 28 33 -0.16174 29 32 0.11791 29 33 0.16037 30 32 0.15485 30 35 0.10284 12 Singlet-A 9.1314 135.78 0.0307 0.000 26 33 0.10114 27 31 -0.14510 27 32 0.18299 27 33 -0.27200 28 32 -0.13145 28 33 0.16894 29 33 0.48846 29 36 -0.10557 30 33 -0.10495 13 Singlet-A 9.1908 134.90 0.0204 0.000 24 31 0.10083 25 32 0.23771 26 32 0.33369 27 32 0.20652 27 33 0.10878 28 32 -0.16525 28 33 0.36686 29 33 -0.16705 30 32 0.10929 30 33 -0.18188 14 Singlet-A 9.2155 134.54 0.0188 0.000 26 32 -0.19862 27 32 0.48481 27 33 -0.19848 28 33 -0.17917 29 32 -0.19390 29 33 -0.25310 15 Singlet-A 9.2533 133.99 0.0155 0.000 25 32 0.45450 26 33 -0.13413 27 32 -0.30235 27 33 -0.29677 28 32 0.10988 30 32 0.13369 16 Singlet-A 9.2557 133.95 0.0355 0.000 25 32 0.29455 25 33 -0.16905 26 32 -0.26596 27 33 0.45842 29 33 0.19064 30 33 0.12217 17 Singlet-A 9.2938 133.41 0.0127 0.000 26 33 0.62129 27 32 -0.13374 29 32 -0.12076 29 33 -0.13902 18 Singlet-A 9.3224 133.00 0.0040 0.000 24 31 0.17635 25 32 0.13290 25 33 0.57860 27 32 0.10844 28 32 0.17254 28 33 -0.10951 29 33 0.10386 19 Singlet-A 9.5215 130.22 0.0069 0.000 24 31 0.61755 25 32 -0.12767 25 33 -0.21560 20 Singlet-A 9.7489 127.18 0.0191 0.000 23 31 0.29109 26 34 0.10760 27 33 -0.11413 27 34 0.12766 28 34 0.32872 28 35 0.10733 29 34 0.27537 30 34 0.25840 30 35 0.17989 PT1022.800S Fri Sep 30 03:19:24 2022 -19.12270 -19.12262 -19.12261 -19.12255 -19.12243 -19.12221 -1.02306 -1.01638 -1.01634 -1.00267 -1.00261 -0.99552 -0.53369 -0.53241 -0.53091 -0.53028 -0.52941 -0.52820 -0.42924 -0.41823 -0.41449 -0.39030 -0.38854 -0.37585 -0.32677 -0.32547 -0.32401 -0.32089 -0.32015 -0.31785 0.00692 0.04364 0.04610 0.07732 0.08255 0.08504 0.11379 0.12130 0.12461 0.12973 0.14208 0.15625 0.16446 0.16613 0.16788 0.17217 0.17586 0.18844 0.19898 0.21848 0.22863 0.23209 0.23522 0.23882 0.24508 0.26406 0.28135 0.28659 0.28923 0.30966 0.31293 0.32599 0.33527 0.36834 0.39486 0.40738 0.48650 0.49965 0.50901 0.51289 0.52115 0.52585 0.60101 0.60463 0.60632 0.61801 0.62495 0.63860 0.92834 0.94493 0.94941 0.96576 0.98142 0.98636 0.99891 1.00002 1.00869 1.01602 1.02754 1.05261 1.07521 1.07973 1.08977 1.09997 1.10264 1.14211 1.20788 1.22808 1.24865 1.25695 1.27957 1.29834 1.30776 1.31241 1.32661 1.33445 1.34680 1.35841 1.37998 1.38726 1.41661 1.41961 1.44910 1.46111 1.57889 1.58780 1.60146 1.61657 1.63516 1.64410 1.65467 1.70176 1.71929 1.76783 1.79052 1.82760 2.01363 2.02044 2.02805 2.04259 2.04442 2.04976 2.26855 2.28362 2.29196 2.34168 2.35379 2.35866 2.54585 2.55380 2.56742 2.57970 2.60236 2.60597 2.70604 2.72556 2.73730 2.74266 2.75684 2.76479 3.07145 3.08320 3.09178 3.09805 3.10154 3.11144 3.12184 3.13219 3.13994 3.15372 3.16416 3.17089 3.28878 3.30165 3.30352 3.32175 3.32503 3.33719 3.66717 3.68674 3.69720 3.71213 3.71756 3.73063 3.87984 3.89713 3.90296 3.90953 3.91355 3.91992 4.97483 4.98295 4.98931 4.99726 5.00401 5.01836 5.37411 5.38962 5.39752 5.40316 5.40765 5.40995 5.65013 5.65345 5.65796 5.66340 5.67414 5.68191 49.84793 49.87679 49.88861 49.90894 49.91065 49.93141 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.744265 0.313272 0.435092 0.322350 0.433884 0.314420 -0.763581 0.438133 -0.771228 0.440521 0.322279 0.324843 -0.749025 0.313763 -0.764968 0.442408 -0.745282 0.437385 0.00000 1.7121 -1.3481 2.5218 3.3328 -26.7669 -49.2596 -37.0698 5.4543 -5.0649 -9.7660 10.9319 -11.5608 0.6289 5.4543 -5.0649 -9.7660 36.9294 -10.8325 10.6399 16.8095 -26.9045 5.6146 -11.1401 7.1754 1.1859 -8.1989 -591.9370 -1013.3710 -93.0724 91.8556 -6.6884 8.7813 -38.1909 -23.2011 -32.3604 -212.8588 -172.8680 -122.9145 -13.1190 -2.1934 -7.9184 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-202 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF56 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.874482 RMSD=8.800e-10 PG=C01[X(H12O6)] 0 -0.0575204701 -2.1714216187 1.4282984079 0 0.1671572735 -1.6949604535 2.2369507357 0 0.6781943522 -1.9765964879 0.8006994423 0 -2.8140222233 1.9789791196 -0.1382483089 0 -1.5187087639 -1.4966054906 0.7222497833 0 2.4071062147 1.3590666691 0.5789225526 0 0.1105468816 2.1610619023 -1.4505596331 0 -0.6635898774 1.9868754506 -0.8650647354 0 1.8997847216 -1.643398262 -0.4049316856 0 2.0984504245 -0.6780361971 -0.368813549 0 0.1852480991 3.1223591582 -1.4921367103 0 2.7310225811 -2.084089699 -0.1903290208 0 -2.3432843965 -1.1051714592 0.3487303953 0 -2.4234848071 -1.4824451247 -0.535946684 0 -1.9954520363 1.6100116272 0.2155860003 0 -2.1413168947 0.6349166374 0.243114105 0 2.3535653676 1.0567339777 -0.3359349794 0 1.5435733491 1.4837041826 -0.7028100845 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0575,-2.1714,1.4283;.1672,-1.695,2.237;.6782,-1.9766,.8007;-2.814,1.979,-.1382;-1.5187,-1.4966,.7222;2.4071,1.3591,.5789;.1105,2.1611,-1.4506;-.6636,1.9869,-.8651;1.8998,-1.6434,-.4049;2.0985,-.678,-.3688;.1852,3.1224,-1.4921;2.731,-2.0841,-.1903;-2.3433,-1.1052,.3487;-2.4235,-1.4824,-.5359;-1.9955,1.61,.2156;-2.1413,.6349,.2431;2.3536,1.0567,-.3359;1.5436,1.4837,-.7028; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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 6Agua-solo CONF56 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 274.2419772628 18 18 18 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) -0.0117452912 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965098 0.000000 0.986465 1.550257 0.000000 5.222853 5.294038 5.359457 0.000000 1.757542 2.275040 2.250095 3.807622 0.000000 4.388641 4.134430 3.763638 5.306487 4.856689 0.000000 5.204468 5.335714 4.744535 3.210673 4.555667 3.167993 0.000000 4.787303 4.885546 4.503806 2.269952 3.922427 3.450858 0.986120 0.000000 2.733237 3.159778 1.748385 5.950858 3.602525 3.200022 4.332277 4.467829 0.000000 3.179312 3.399123 2.251921 5.589748 3.865788 2.267876 3.630759 3.869998 0.986254 0.000000 6.050784 6.092043 5.612436 3.483670 5.398316 3.512142 0.965091 1.550183 5.180164 4.400591 0.000000 3.225454 3.551973 2.282060 6.874501 4.386132 3.542880 5.145521 5.343353 0.964997 1.552092 5.939931 0.000000 2.743551 3.196177 3.176947 3.157646 0.986236 5.356460 4.463968 3.722288 4.342963 4.519549 5.258734 5.195908 0.000000 3.151307 3.800730 3.413389 3.506015 1.549800 5.714169 4.531333 3.904066 4.328248 4.595966 5.378105 5.200997 0.965102 0.000000 4.418765 4.436850 4.511596 0.965087 3.183561 4.424648 2.741337 1.756044 5.112982 4.726174 3.155783 6.012546 2.740608 3.211122 0.000000 3.690854 3.838328 3.883368 1.550637 2.271695 4.617934 3.204456 2.289002 4.684142 4.480394 3.822482 5.596477 1.754951 2.273714 0.986329 0.000000 4.398505 4.355679 3.646903 5.252959 4.757500 0.965006 2.737345 3.201307 2.738867 1.753737 3.210173 3.166773 5.215649 5.413653 4.418625 4.551614 0.000000 4.523833 4.543195 3.870801 4.421840 4.504510 1.550504 1.752572 2.269599 3.161390 2.256671 2.270082 3.794974 4.787032 4.956151 3.658429 3.897901 0.986402 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.14,1.4119,.5272;-2.0551,1.2718,1.4783;-2.1897,.5076,.1362;3.0695,1.5386,.1766;-.6773,2.1566,-.1012;-.2225,-2.4339,1.418;2.0881,-1.4407,-.5083;2.1844,-.5253,-.1544;-2.2237,-1.0488,-.6597;-1.5289,-1.6115,-.2434;2.8604,-1.92,-.1841;-3.057,-1.5068,-.4947;.1508,2.5802,-.429;.0951,2.5319,-1.3913;2.2679,1.1046,.4937;1.523,1.6461,.1404;-.2217,-2.5457,.4595;.6271,-2.1474,.153; 1.3253889 1.3105661 0.7196820 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= 342 RedAO= T EigKep= 4.00D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 365 365 365 365 365 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.879267386762 -458.890644437698 -0.011377050935 -458.890695875065 -0.000051437367 -458.890706433440 -0.000010558375 -458.890712435924 -0.000006002484 -458.890712477311 -0.000000041387 -458.890712477375 -0.000000000063 -458.890712477478 -0.000000000104 -458.890712477 8 4.572503737888e+02 -1.634183629644e+03 4.438035556342e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284982 LenY= 1415141657 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. PT356.300S Fri Sep 30 03:20:09 2022 -19.12250 -19.12241 -19.12239 -19.12234 -19.12225 -19.12202 -1.02211 -1.01541 -1.01536 -1.00163 -1.00158 -0.99444 -0.53259 -0.53132 -0.52986 -0.52919 -0.52837 -0.52714 -0.42934 -0.41835 -0.41465 -0.39059 -0.38883 -0.37625 -0.32702 -0.32584 -0.32423 -0.32116 -0.32043 -0.31815 0.00575 0.04199 0.04487 0.07527 0.08054 0.08359 0.11256 0.12035 0.12325 0.12874 0.14170 0.15485 0.16267 0.16428 0.16625 0.17050 0.17474 0.18682 0.19765 0.21426 0.22630 0.22985 0.23292 0.23692 0.24070 0.26088 0.27692 0.28370 0.28468 0.30505 0.30903 0.31659 0.32614 0.35593 0.38244 0.39183 0.47176 0.48175 0.49158 0.49368 0.49663 0.50539 0.54310 0.54873 0.57020 0.58156 0.58926 0.59319 0.60288 0.60858 0.62003 0.64050 0.64740 0.65936 0.67898 0.70779 0.71280 0.73153 0.75428 0.77838 0.79449 0.80631 0.81674 0.82577 0.83155 0.84765 0.85194 0.86052 0.86144 0.88937 0.90404 0.90863 0.91644 0.92405 0.93089 0.95542 0.98228 0.99429 0.99898 1.01671 1.02353 1.02385 1.03195 1.04610 1.05583 1.06595 1.08003 1.09510 1.10378 1.10758 1.11650 1.11929 1.13569 1.14322 1.14744 1.16810 1.19074 1.19500 1.20125 1.22379 1.23536 1.25761 1.28175 1.28915 1.30508 1.33032 1.34214 1.36556 1.37309 1.40833 1.43390 1.44457 1.48425 1.52237 1.53465 1.54520 1.55194 1.56458 1.57051 1.58126 1.61299 1.64471 1.65441 1.67028 1.68899 1.72366 1.80647 1.82455 1.83700 1.90096 1.91480 1.95604 2.19182 2.20259 2.21303 2.23101 2.24132 2.24777 2.65060 2.69021 2.69763 2.71124 2.72958 2.77203 2.77464 2.79250 2.83503 2.83646 2.84929 2.86646 3.06482 3.09302 3.11565 3.12602 3.13571 3.15439 3.16831 3.17530 3.20315 3.22346 3.24024 3.27435 3.29877 3.31370 3.32489 3.33648 3.35475 3.37707 3.39489 3.42227 3.43460 3.43975 3.44959 3.46152 3.50096 3.52019 3.54256 3.57419 3.59048 3.60178 3.78164 3.79087 3.81620 3.82753 3.85017 3.86624 3.99918 4.00398 4.01008 4.01748 4.02426 4.03895 4.11779 4.13817 4.16082 4.18161 4.23098 4.25119 4.27808 4.28135 4.31547 4.32570 4.33530 4.35468 4.62811 4.63453 4.63878 4.64362 4.65316 4.66341 4.81722 4.82568 4.83630 4.85037 4.85812 4.87465 5.04173 5.05808 5.06609 5.07874 5.09340 5.09796 5.13299 5.13602 5.14083 5.14299 5.15693 5.16447 5.26400 5.27334 5.27667 5.28147 5.28538 5.28837 5.35436 5.36900 5.37883 5.39675 5.40541 5.42890 5.43445 5.44323 5.45313 5.45500 5.46679 5.47384 5.57512 5.57557 5.57902 5.58074 5.58486 5.58663 5.63885 5.65521 5.67033 5.68797 5.69769 5.70222 5.76830 5.77960 5.78535 5.86414 5.87885 5.94648 6.89488 6.93453 6.94237 6.98047 6.98475 6.98818 6.99409 7.00373 7.00964 7.05431 7.06007 7.09848 14.38493 14.38819 14.38858 14.39065 14.39318 14.39653 14.39925 14.40178 14.40279 14.40660 14.41112 14.41496 14.42569 14.43246 14.43518 14.44794 14.45407 14.46207 14.65246 14.65889 14.66046 14.66751 14.66973 14.67058 15.05783 15.05957 15.06230 15.06460 15.06640 15.06847 50.00083 50.00279 50.00419 50.00830 50.01175 50.02409 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.793965 0.293380 0.502793 0.302092 0.502254 0.294485 -0.810413 0.503933 -0.813361 0.507016 0.303483 0.302470 -0.798134 0.295914 -0.810633 0.507686 -0.793834 0.504833 -0.00000 1.6240 -1.2763 2.3903 3.1591 -26.9061 -48.3779 -36.7990 5.2322 -4.7979 -9.3092 10.4549 -11.0169 0.5620 5.2322 -4.7979 -9.3092 35.5763 -10.3508 10.3292 16.1021 -25.9005 5.2663 -10.8581 6.9851 1.0455 -7.8712 -593.6672 -999.1826 -91.8390 88.7881 -4.8008 8.7008 -36.3556 -22.6113 -31.5109 -212.0460 -171.6375 -122.8798 -12.2722 -3.0857 -7.8332 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-202 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF56 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8907125 RMSD=9.440e-09 Dipole=0.2560494,1.0848167,0.5498665 Quadrupole=1.6609079,1.233396,-2.8943039,-5.2769826,10.2557779,0.4942844 PG=C01 [X(H12O6)] 0 -0.0575204701 -2.1714216187 1.4282984079 0 0.1671572735 -1.6949604535 2.2369507357 0 0.6781943522 -1.9765964879 0.8006994423 0 -2.8140222233 1.9789791196 -0.1382483089 0 -1.5187087639 -1.4966054906 0.7222497833 0 2.4071062147 1.3590666691 0.5789225526 0 0.1105468816 2.1610619023 -1.4505596331 0 -0.6635898774 1.9868754506 -0.8650647354 0 1.8997847216 -1.643398262 -0.4049316856 0 2.0984504245 -0.6780361971 -0.368813549 0 0.1852480991 3.1223591582 -1.4921367103 0 2.7310225811 -2.084089699 -0.1903290208 0 -2.3432843965 -1.1051714592 0.3487303953 0 -2.4234848071 -1.4824451247 -0.535946684 0 -1.9954520363 1.6100116272 0.2155860003 0 -2.1413168947 0.6349166374 0.243114105 0 2.3535653676 1.0567339777 -0.3359349794 0 1.5435733491 1.4837041826 -0.7028100845