Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF31 water EM64L-G16RevC.01 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 15 15 25 25 170 (5D, 7F) 6-311+G(d,p) 39 39 C1[X(H10O5)] C1[X(H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 79.997 0 1 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.6405,.0564,2.1044;1.0228,.6034,1.3791;1.4025,-.2409,2.6099;-2.5185,-.3466,-.3484;-.1498,-2.0496,.5993;.1471,-1.3139,1.1828;-.412,1.4306,-1.7305;-.0207,1.1747,-2.5713;-.6789,-2.6147,1.1693;-.9589,.6539,-1.4657;-1.884,-.7062,-.9752;-1.2579,-1.2263,-.4192;1.6586,1.4348,.0072;.9056,1.4461,-.6298;2.2618,.7765,-.3496; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070893/Gau-12759.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070893/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 5H2O-solo/ CONF31 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 5 5 5 7 7 7 10 11 13 13 2 3 6 13 11 6 9 12 8 10 14 11 12 14 15 0.9856 0.9616 1.7235 1.7256 0.9616 0.9849 0.9614 1.7156 0.962 0.9861 1.7169 1.7165 0.9857 0.9863 0.9615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 6 6 9 8 8 10 4 4 10 2 2 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 6 6 9 12 12 10 14 14 10 12 12 14 15 15 104.5408 99.1349 105.1927 104.6962 100.8326 106.1771 104.524 104.5114 105.1033 104.215 104.4022 103.7052 103.747 101.3247 104.3113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 1 7 5 7 1 1 7 5 7 2 6 10 12 14 2 6 10 12 14 13 5 11 11 13 13 5 11 11 13 4 4 1 13 5 4 4 1 13 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.5736 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 176.752 178.6901 177.4857 178.7882 184.343 176.9173 180.3793 182.1376 179.8245 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 6 6 6 6 9 9 8 8 14 14 8 8 10 10 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 5 5 5 5 13 13 13 13 11 11 11 11 11 11 11 11 13 13 13 13 9 12 9 12 14 15 14 15 4 10 4 10 4 12 4 12 2 15 2 15 -170.9632 -61.1889 81.2973 -168.9284 161.0877 53.8026 53.5994 -53.6857 -58.2354 49.8378 50.3595 158.4327 -158.9585 92.1826 91.5022 -17.3566 -134.393 -28.968 -24.7817 80.6433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 175 A 170 A 260 175 209.0377031109 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 4.92D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 19 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00071 0.00331 0.00372 0.00998 0.01210 0.01474 0.01666 0.01735 0.01919 0.02232 0.03172 0.03982 0.04076 0.04377 0.05219 0.05819 0.06736 0.06854 0.07220 0.07631 0.07943 0.08470 0.08717 0.09993 0.11159 0.11382 0.15254 0.15660 0.48128 0.48883 0.49803 0.50052 0.50392 0.54920 0.55177 0.55189 0.55277 0.55874 -2.62449668e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.86368 1.82376 3.31977 3.32795 1.82383 1.86358 1.82368 3.31907 1.82362 1.86325 3.32139 3.32121 1.86366 1.86384 1.82394 1.83717 1.84839 1.92510 1.83823 1.85439 1.92634 1.83759 1.92875 1.89661 1.90135 1.83509 1.88042 1.87105 1.89150 1.83483 3.07800 3.08573 3.10464 3.09313 3.12732 3.12615 3.08526 3.11921 3.09034 3.20881 -2.82209 -0.78061 1.48716 -2.75455 2.63202 0.66394 0.58643 -1.38165 -1.44618 0.58328 0.54640 2.57586 -2.35143 1.95815 1.86150 -0.11211 -2.30940 -0.28976 -0.29188 1.72775 -0.00000 -0.00000 0.00000 -0.00003 -0.00002 -0.00004 0.00000 0.00002 0.00001 0.00004 -0.00002 -0.00002 -0.00003 -0.00003 -0.00005 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00009 -0.00001 -0.00060 -0.00078 0.00001 0.00000 0.00001 -0.00048 0.00002 0.00011 -0.00075 -0.00082 0.00003 0.00006 -0.00005 -0.00009 -0.00003 -0.00003 -0.00013 -0.00006 -0.00001 -0.00016 -0.00004 -0.00016 -0.00003 0.00007 -0.00012 -0.00018 -0.00006 0.00010 0.00050 -0.00036 0.00055 -0.00004 -0.00025 0.00052 0.00060 0.00035 -0.00023 -0.00003 0.00064 0.00035 0.00066 0.00037 0.00005 0.00007 0.00031 0.00032 -0.00056 -0.00056 -0.00072 -0.00072 -0.00011 -0.00025 0.00016 0.00002 0.00055 0.00038 0.00019 0.00002 -0.00001 -0.00001 0.00007 -0.00023 -0.00005 -0.00005 -0.00001 0.00019 0.00001 0.00007 -0.00026 -0.00018 -0.00006 -0.00004 -0.00007 0.00011 -0.00006 -0.00029 -0.00013 -0.00040 -0.00022 -0.00019 -0.00035 -0.00027 -0.00021 0.00023 -0.00035 0.00034 0.00001 0.00009 -0.00018 0.00029 0.00051 0.00020 -0.00045 -0.00040 -0.00003 -0.00089 -0.00057 -0.00017 0.00007 -0.00035 0.00013 -0.00029 -0.00011 -0.00043 0.00008 -0.00025 0.00037 0.00024 0.00001 -0.00012 0.00001 0.00003 0.00031 0.00034 0.00031 0.00037 -0.00036 -0.00030 0.00007 -0.00001 -0.00053 -0.00101 -0.00004 -0.00005 0.00000 -0.00030 0.00003 0.00018 -0.00100 -0.00100 -0.00003 0.00002 -0.00012 0.00002 -0.00008 -0.00033 -0.00026 -0.00046 -0.00024 -0.00035 -0.00040 -0.00042 -0.00024 0.00030 -0.00046 0.00018 -0.00005 0.00020 0.00033 -0.00006 0.00108 0.00017 -0.00068 0.00012 0.00058 -0.00055 -0.00079 -0.00020 0.00071 -0.00000 0.00079 0.00007 -0.00006 -0.00037 0.00039 0.00008 -0.00019 -0.00032 -0.00071 -0.00084 -0.00011 -0.00022 0.00047 0.00036 0.00086 0.00076 -0.00017 -0.00027 1.86376 1.82374 3.31924 3.32694 1.82379 1.86353 1.82368 3.31877 1.82365 1.86343 3.32039 3.32021 1.86362 1.86386 1.82382 1.83719 1.84831 1.92478 1.83797 1.85394 1.92611 1.83724 1.92836 1.89620 1.90111 1.83539 1.87997 1.87122 1.89145 1.83503 3.07833 3.08567 3.10572 3.09330 3.12663 3.12627 3.08584 3.11866 3.08955 3.20861 -2.82138 -0.78061 1.48795 -2.75447 2.63196 0.66357 0.58682 -1.38157 -1.44637 0.58296 0.54569 2.57502 -2.35153 1.95793 1.86197 -0.11175 -2.30854 -0.28901 -0.29205 1.72748 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000016 0.001584 0.000607 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.220815e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 5 5 5 7 7 7 10 11 13 13 2 3 6 13 11 6 9 12 8 10 14 11 12 14 15 0.9862 0.9651 1.7567 1.7611 0.9651 0.9862 0.965 1.7564 0.965 0.986 1.7576 1.7575 0.9862 0.9863 0.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 6 6 9 8 8 10 4 4 10 2 2 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 6 6 9 12 12 10 14 14 10 12 12 14 15 15 105.2619 105.9051 110.3003 105.3229 106.2489 110.3712 105.2864 110.5094 108.6678 108.9393 105.1429 107.7404 107.2031 108.3749 105.1279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 1 7 5 7 1 1 7 5 2 6 10 12 14 2 6 10 12 13 5 11 11 13 13 5 11 11 4 4 1 13 5 4 4 1 13 -1 -1 -1 -1 -1 -2 -2 -2 -2 176.3565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.7991 177.8829 177.2233 179.182 179.1155 176.7722 178.7173 177.0632 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 3 3 3 3 6 6 6 6 9 9 8 8 14 14 8 8 10 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 5 5 5 5 13 13 13 13 11 11 11 11 11 11 11 11 13 13 13 9 12 9 12 14 15 14 15 4 10 4 10 4 12 4 12 2 15 2 -161.6938 -44.7259 85.2082 -157.8239 150.8034 38.0409 33.5999 -79.1625 -82.86 33.4195 31.3064 147.5859 -134.7268 112.1938 106.6562 -6.4232 -132.3189 -16.6022 -16.7237 -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) -0.0104513190 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.6405,.0564,2.1044;1.0228,.6034,1.3791;1.4025,-.2409,2.6099;-2.5185,-.3466,-.3484;-.1498,-2.0496,.5993;.1471,-1.3139,1.1828;-.412,1.4306,-1.7305;-.0207,1.1747,-2.5713;-.6789,-2.6147,1.1693;-.9589,.6539,-1.4657;-1.884,-.7062,-.9752;-1.258,-1.2263,-.4192;1.6586,1.4348,.0072;.9056,1.4461,-.6298;2.2618,.7765,-.3496; 0.000000 0.985579 0.000000 0.961572 1.540085 0.000000 4.019714 4.053104 4.912961 0.000000 2.706515 3.003537 3.118217 3.067455 0.000000 1.723492 2.116871 2.182584 3.222708 0.984866 0.000000 4.207438 3.523136 4.992525 3.083212 4.196240 4.041311 0.000000 4.852783 4.125599 5.556411 3.673506 4.523858 4.507156 0.961985 0.000000 3.122498 3.646310 3.470168 3.291209 0.961352 1.540959 4.984432 5.365144 0.000000 3.957362 3.467357 4.794519 2.163746 3.496835 3.479966 0.986149 1.540690 4.207795 0.000000 4.054459 3.963230 4.885741 0.961640 2.700238 3.025188 2.702472 3.091495 3.113457 1.716500 0.000000 3.408479 3.432640 4.150178 1.538786 1.715569 2.132658 3.081253 3.453545 2.187778 2.172484 0.985690 0.000000 2.708275 1.725591 3.106062 4.555021 3.970098 3.349904 2.703124 3.088037 4.817938 3.103306 4.254300 3.971032 0.000000 3.078487 2.181609 3.686219 3.875244 3.852807 3.387939 1.716937 2.168182 4.715621 2.191506 3.540287 3.444795 0.986330 0.000000 3.028150 2.133963 3.245364 4.910556 3.834507 3.345213 3.079614 3.210020 4.738721 3.410866 4.447268 4.050308 0.961516 1.538251 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9502,-.7002,-.7213;1.2293,-1.2837,-.3877;2.7529,-1.0647,-.3372;-.9691,2.0166,-1.2261;1.3398,1.5031,.7271;1.6083,.7133,.2037;-2.2101,-.5738,-.1056;-2.6772,-.5775,.7353;1.8901,2.2165,.3918;-1.8303,.3337,-.1736;-1.132,1.8977,-.2858;-.2349,1.7816,.1057;-.0749,-2.1815,.2984;-.8611,-1.6055,.1471;.108,-2.0921,1.2381; 2.1994702 2.1080702 1.1974687 -19.12228 -19.12213 -19.12167 -19.12149 -19.12148 -1.02733 -1.01640 -1.01629 -0.99890 -0.99819 -0.53583 -0.53124 -0.52998 -0.52881 -0.52714 -0.42479 -0.42379 -0.40124 -0.39568 -0.38286 -0.32604 -0.32333 -0.32150 -0.32105 -0.31764 0.01166 0.05338 0.05403 0.08171 0.09333 0.11138 0.12839 0.13225 0.13430 0.14992 0.15787 0.17329 0.18165 0.18326 0.18673 0.18885 0.20163 0.22953 0.24281 0.25167 0.25637 0.26449 0.26931 0.29712 0.30192 0.34134 0.34732 0.35889 0.39874 0.43453 0.47788 0.51146 0.51187 0.52381 0.54667 0.56694 0.59795 0.62445 0.63849 0.64836 0.90964 0.93694 0.94728 0.96644 0.98541 0.99439 1.00660 1.01687 1.03089 1.04257 1.07478 1.08930 1.09622 1.10814 1.11251 1.18092 1.22164 1.25526 1.28685 1.29325 1.30864 1.31719 1.33754 1.37365 1.37915 1.38278 1.42975 1.45119 1.45876 1.47533 1.58548 1.59673 1.61182 1.62561 1.65700 1.68542 1.71988 1.74771 1.78798 1.80808 2.01517 2.02464 2.03640 2.04082 2.05876 2.29360 2.32550 2.32796 2.39078 2.40965 2.59883 2.60150 2.62817 2.65636 2.67116 2.72404 2.74779 2.78487 2.80283 2.80955 3.05979 3.07868 3.09023 3.10014 3.10881 3.11986 3.13475 3.15214 3.16589 3.18358 3.29021 3.31348 3.32061 3.34393 3.35000 3.66900 3.68640 3.71098 3.72104 3.74074 3.89530 3.90649 3.91835 3.92252 3.92960 4.98579 4.99512 5.00417 5.01839 5.02733 5.39521 5.40057 5.40816 5.41045 5.42135 5.66301 5.67123 5.67747 5.68232 5.68494 49.86732 49.88476 49.91523 49.92136 49.95184 1-A. 2.7620 1.2096 1.8790 3.5528 -28.5978 -37.8933 -33.2573 1.6693 -2.3194 -10.5054 4.6517 -4.6439 -0.0078 1.6693 -2.3194 -10.5054 30.3545 23.6137 1.9893 24.6970 -4.2154 16.7830 -12.9990 -2.1204 -1.1748 1.6949 -437.0245 -560.1347 -84.2819 -3.3604 -34.9564 36.7633 -29.9439 2.2688 -29.3555 -150.9105 -109.4098 -81.6585 -19.0520 4.8799 -6.7881 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.8878,-.0763,2.113;1.1973,.5243,1.3946;1.6915,-.3903,2.5455;-2.6937,-.5156,-.6906;-.3962,-2.1099,.798;.0688,-1.4063,1.3091;-.4018,1.4242,-1.7504;-.0744,1.2916,-2.6485;-.9586,-2.5614,1.4391;-.9317,.6184,-1.5453;-1.8707,-.8009,-1.1061;-1.3778,-1.2803,-.3991;1.6429,1.5949,.0692;.9365,1.5215,-.6152;2.438,1.2443,-.351; 0.000000 0.986218 0.000000 0.965090 1.550842 0.000000 4.569563 4.535395 5.451386 0.000000 2.741135 3.136007 3.220134 3.167990 0.000000 1.756747 2.237939 2.279031 3.524734 0.986165 0.000000 4.340616 3.641191 5.111621 3.184201 4.357076 4.194544 0.000000 5.046692 4.307283 5.737945 3.736381 4.853029 4.791881 0.965021 0.000000 3.168560 3.764604 3.600163 3.425124 0.965048 1.551395 5.135029 5.686515 0.000000 4.144514 3.631108 4.963166 2.263045 3.636119 3.639842 0.985990 1.550857 4.361075 0.000000 4.300856 4.174016 5.117759 0.965128 2.741022 3.156193 2.742910 3.159748 3.226398 1.757507 0.000000 3.590784 3.620140 4.345473 1.549628 1.756374 2.242025 3.176899 3.656923 2.279522 2.262232 0.986204 0.000000 2.745939 1.761074 3.174122 4.882389 4.291188 3.608660 2.742422 3.229038 5.091133 3.191977 4.412024 4.196463 0.000000 3.162005 2.258674 3.770194 4.163370 4.118217 3.609397 1.757606 2.282314 4.947892 2.273927 3.676159 3.640350 0.986301 0.000000 3.196563 2.259338 3.408541 5.435721 4.539051 3.923589 3.171004 3.404834 5.406000 3.629469 4.828801 4.575562 0.965186 1.549597 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9997,-.9608,-.4941;1.1906,-1.4666,-.2451;2.7257,-1.4007,-.0349;-1.0596,2.3862,-1.059;1.5673,1.5551,.5045;1.7691,.6602,.1425;-2.2848,-.3905,-.0956;-2.8781,-.3851,.6654;2.1722,2.1556,.0519;-1.8591,.4989,-.0997;-1.0462,2.0562,-.1521;-.0935,1.905,.053;-.3171,-2.2843,.1546;-1.036,-1.6108,.1057;-.2828,-2.5493,1.082; 2.0467101 2.0340656 1.0703987 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 7.07D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 1.08663813e+00 4.75888082e-01 7.39251382e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 -0.002642492 -0.000006311 0.000613129 0.000543338 0.001558813 -0.001469224 0.002696126 -0.001009559 0.003060254 -0.003373183 0.001266024 0.001993813 0.001481184 -0.001014639 -0.003190368 0.000723955 0.001791616 0.001746399 -0.000150829 0.002502340 0.001088259 0.001183405 0.000078710 -0.003510370 -0.001971598 -0.003233304 0.001923289 -0.001336300 -0.001328379 0.000162877 0.000024919 -0.000070312 -0.003269458 0.000912514 -0.001426615 0.001253519 -0.000190626 0.002524253 0.002307148 -0.001335817 0.000448801 -0.001284446 0.003435404 -0.002081438 -0.001424821 0.003510370 0.001876871 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.395214695375 -382.395223012108 -0.000008316733 -382.395223073269 -0.000000061161 -382.395223092210 -0.000000018941 -382.395223095084 -0.000000002874 -382.395223095100 -0.000000000015 -382.395223095113 -0.000000000014 -382.395223095 7 3.810709726826e+02 -1.311894789879e+03 3.448235632596e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4999.400S Sat Apr 22 04:08:02 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.765297 0.440369 0.322414 0.310881 -0.759945 0.435191 -0.767074 0.316452 0.322773 0.439719 -0.746613 0.441934 -0.742966 0.445192 0.306967 -0.00000 -19.12291 -19.12281 -19.12265 -19.12262 -19.12255 -1.02318 -1.01393 -1.01387 -0.99856 -0.99839 -0.53554 -0.53160 -0.52982 -0.52927 -0.52780 -0.42398 -0.42389 -0.39763 -0.39192 -0.37731 -0.32722 -0.32357 -0.32251 -0.32178 -0.31797 0.01176 0.05081 0.05114 0.08703 0.09089 0.10784 0.12688 0.13098 0.13938 0.14375 0.15384 0.16717 0.17400 0.18419 0.18807 0.19177 0.20699 0.22438 0.24011 0.24474 0.25427 0.26045 0.27355 0.28741 0.29455 0.30441 0.33192 0.34038 0.38119 0.41995 0.48538 0.50216 0.50981 0.51871 0.53594 0.58114 0.58756 0.59427 0.63362 0.63707 0.90183 0.94645 0.95434 0.97216 0.97968 0.98543 1.01142 1.01624 1.02662 1.03236 1.07612 1.07692 1.09528 1.10311 1.10603 1.20159 1.23480 1.26460 1.27211 1.29026 1.30460 1.30759 1.32201 1.34494 1.35851 1.36815 1.40004 1.41309 1.42138 1.45191 1.57736 1.59472 1.60745 1.62461 1.63179 1.65635 1.72440 1.73897 1.77874 1.81197 2.01648 2.02358 2.03138 2.03579 2.04937 2.26493 2.29967 2.30149 2.34858 2.35895 2.55930 2.56732 2.58214 2.59056 2.60512 2.69359 2.70859 2.73854 2.76000 2.76881 3.06811 3.08525 3.09050 3.10184 3.11387 3.12084 3.13221 3.14350 3.15869 3.17879 3.28690 3.30595 3.30997 3.32594 3.33421 3.66370 3.68388 3.70085 3.71415 3.72614 3.88787 3.89380 3.90384 3.90747 3.91507 4.97295 4.98668 4.99202 5.00055 5.00999 5.36993 5.38813 5.38995 5.40972 5.41158 5.65039 5.65604 5.65730 5.66565 5.67438 49.86028 49.86912 49.90418 49.90660 49.92669 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.756244 0.438211 0.320776 0.317574 -0.754515 0.428837 -0.759333 0.319283 0.320822 0.433852 -0.753295 0.439984 -0.751413 0.440464 0.314998 0.00000 6.95188472e-01 2.06088998e-01 7.06143993e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7670 0.5238 1.7948 2.5726 -26.3599 -33.0405 -33.3865 0.4487 -3.0833 -14.6372 4.5691 -2.1115 -2.4575 0.4487 -3.0833 -14.6372 19.9752 12.2922 1.8334 21.3158 -2.1051 16.7950 -11.0614 -1.7835 -0.2781 0.4669 -452.7495 -577.5640 -57.3826 -2.6989 -36.3229 17.3149 -80.5717 -1.4921 -25.8020 -155.0935 -112.2143 -84.5497 -32.4163 3.9726 -4.5642 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -382.3952231 3.052E-9 2.915E-5 7.8187985,-9.5699482,1.7511497,0.9398873,-2.9177861,-6.7211919 C01 [X(H10O5)] 0.4890869 -0.870343 0.1664216 0.000002063 0.000015929 0.000012201 -0.000008359 0.000034389 -0.000011492 -0.000014911 0.000000657 0.000002368 0.000012670 0.000003716 -0.000033397 0.000039512 -0.000011496 0.000018291 -0.000030411 -0.000015850 -0.000018958 0.000012504 0.000067349 0.000018705 0.000014568 -0.000034611 -0.000013097 -0.000005794 0.000018217 0.000018559 0.000004164 -0.000075594 0.000008953 -0.000010363 -0.000014373 0.000043224 -0.000001462 0.000042100 -0.000042042 0.000003100 -0.000091454 -0.000012013 0.000015341 0.000030764 -0.000015354 -0.000032622 0.000030259 0.000024052 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.8878,-.0763,2.113;1.1973,.5243,1.3946;1.6915,-.3903,2.5455;-2.6937,-.5156,-.6906;-.3962,-2.1099,.798;.0688,-1.4063,1.3091;-.4018,1.4242,-1.7504;-.0744,1.2916,-2.6485;-.9586,-2.5614,1.4391;-.9317,.6184,-1.5453;-1.8707,-.8009,-1.1061;-1.3778,-1.2803,-.3991;1.6429,1.5949,.0692;.9365,1.5215,-.6152;2.438,1.2443,-.351; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF31 water EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.8878,-.0763,2.113;1.1973,.5243,1.3946;1.6915,-.3903,2.5455;-2.6937,-.5156,-.6906;-.3962,-2.1099,.798;.0688,-1.4063,1.3091;-.4018,1.4242,-1.7504;-.0744,1.2916,-2.6485;-.9586,-2.5614,1.4391;-.9317,.6184,-1.5453;-1.8707,-.8009,-1.1061;-1.3778,-1.2803,-.3991;1.6429,1.5949,.0692;.9365,1.5215,-.6152;2.438,1.2443,-.351; Optimization 5H2O-solo/ CONF31 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF31/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 5 5 5 7 7 7 10 11 13 13 2 3 6 13 11 6 9 12 8 10 14 11 12 14 15 0.9862 0.9651 1.7567 1.7611 0.9651 0.9862 0.965 1.7564 0.965 0.986 1.7576 1.7575 0.9862 0.9863 0.9652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 6 6 9 8 8 10 4 4 10 2 2 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 6 6 9 12 12 10 14 14 10 12 12 14 15 15 105.2619 105.9051 110.3003 105.3229 106.2489 110.3712 105.2864 110.5094 108.6678 108.9393 105.1429 107.7404 107.2031 108.3749 105.1279 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 1 7 5 7 1 1 7 5 7 2 6 10 12 14 2 6 10 12 14 13 5 11 11 13 13 5 11 11 13 4 4 1 13 5 4 4 1 13 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.3565 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.7991 177.8829 177.2233 179.182 179.1155 176.7722 178.7173 177.0632 183.8514 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 6 6 6 6 9 9 8 8 14 14 8 8 10 10 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 5 5 5 5 13 13 13 13 11 11 11 11 11 11 11 11 13 13 13 13 9 12 9 12 14 15 14 15 4 10 4 10 4 12 4 12 2 15 2 15 -161.6938 -44.7259 85.2082 -157.8239 150.8034 38.0409 33.5999 -79.1625 -82.86 33.4195 31.3064 147.5859 -134.7268 112.1938 106.6562 -6.4232 -132.3189 -16.6022 -16.7237 98.993 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. 0.00032 0.00043 0.00174 0.00204 0.00389 0.00399 0.00406 0.00607 0.00847 0.00974 0.01065 0.01298 0.01319 0.01445 0.01488 0.01684 0.01775 0.01837 0.01864 0.01923 0.01963 0.02016 0.02167 0.02249 0.06084 0.06557 0.06758 0.07073 0.07269 0.43601 0.43695 0.45008 0.45409 0.45785 0.52648 0.52659 0.52665 0.52712 0.52780 Angle between quadratic step and forces= 65.53 degrees. 1 2 3 0.00170060 0.00000317 0.00000000 0.00000318 0.00000187 0.00000187 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.86368 1.82376 3.31977 3.32795 1.82383 1.86358 1.82368 3.31907 1.82362 1.86325 3.32139 3.32121 1.86366 1.86384 1.82394 1.83717 1.84839 1.92510 1.83823 1.85439 1.92634 1.83759 1.92875 1.89661 1.90135 1.83509 1.88042 1.87105 1.89150 1.83483 3.07800 3.08573 3.10464 3.09313 3.12732 3.12615 3.08526 3.11921 3.09034 3.20881 -2.82209 -0.78061 1.48716 -2.75455 2.63202 0.66394 0.58643 -1.38165 -1.44618 0.58328 0.54640 2.57586 -2.35143 1.95815 1.86150 -0.11211 -2.30940 -0.28976 -0.29188 1.72775 -0.00000 -0.00000 0.00000 -0.00003 -0.00002 -0.00004 0.00000 0.00002 0.00001 0.00004 -0.00002 -0.00002 -0.00003 -0.00003 -0.00005 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00002 -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 0.00015 -0.00001 0.00026 -0.00274 -0.00004 -0.00006 0.00002 0.00186 0.00004 0.00021 -0.00116 -0.00130 -0.00018 0.00005 -0.00011 0.00004 -0.00096 -0.00141 -0.00037 -0.00238 -0.00163 -0.00032 -0.00136 -0.00211 -0.00040 0.00030 0.00020 0.00288 0.00290 0.00023 0.00029 0.00049 0.00139 0.00076 -0.00211 0.00017 0.00092 -0.00096 -0.00031 0.00006 0.00260 -0.00063 0.00358 0.00036 -0.00068 -0.00373 0.00142 -0.00163 0.00169 0.00167 -0.00080 -0.00082 -0.00371 -0.00406 -0.00129 -0.00165 0.00280 0.00709 0.00008 0.00438 0.00015 -0.00001 0.00026 -0.00274 -0.00004 -0.00006 0.00002 0.00186 0.00004 0.00021 -0.00116 -0.00130 -0.00018 0.00005 -0.00011 0.00004 -0.00096 -0.00141 -0.00038 -0.00238 -0.00163 -0.00032 -0.00136 -0.00211 -0.00040 0.00030 0.00020 0.00288 0.00290 0.00023 0.00029 0.00049 0.00139 0.00076 -0.00211 0.00017 0.00092 -0.00096 -0.00031 0.00006 0.00260 -0.00063 0.00358 0.00036 -0.00068 -0.00373 0.00142 -0.00164 0.00169 0.00167 -0.00080 -0.00082 -0.00371 -0.00406 -0.00129 -0.00165 0.00280 0.00709 0.00008 0.00438 1.86383 1.82374 3.32003 3.32521 1.82379 1.86352 1.82370 3.32092 1.82366 1.86346 3.32024 3.31990 1.86347 1.86388 1.82383 1.83721 1.84743 1.92370 1.83785 1.85201 1.92471 1.83727 1.92739 1.89450 1.90095 1.83539 1.88062 1.87392 1.89440 1.83505 3.07830 3.08622 3.10603 3.09389 3.12521 3.12632 3.08618 3.11825 3.09003 3.20888 -2.81949 -0.78124 1.49074 -2.75419 2.63134 0.66021 0.58785 -1.38328 -1.44449 0.58495 0.54560 2.57504 -2.35513 1.95409 1.86021 -0.11375 -2.30660 -0.28267 -0.29180 1.73214 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000016 0.004585 0.001702 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.848148e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.6074305449 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0096906107 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.986218 0.000000 0.965090 1.550842 0.000000 4.569563 4.535395 5.451386 0.000000 2.741135 3.136007 3.220134 3.167990 0.000000 1.756747 2.237939 2.279031 3.524734 0.986165 0.000000 4.340616 3.641191 5.111621 3.184201 4.357076 4.194544 0.000000 5.046692 4.307283 5.737945 3.736381 4.853029 4.791881 0.965021 0.000000 3.168560 3.764604 3.600163 3.425124 0.965048 1.551395 5.135029 5.686515 0.000000 4.144514 3.631108 4.963166 2.263045 3.636119 3.639842 0.985990 1.550857 4.361075 0.000000 4.300856 4.174016 5.117759 0.965128 2.741022 3.156193 2.742910 3.159748 3.226398 1.757507 0.000000 3.590784 3.620140 4.345473 1.549628 1.756374 2.242025 3.176899 3.656923 2.279522 2.262232 0.986204 0.000000 2.745939 1.761074 3.174122 4.882389 4.291188 3.608660 2.742422 3.229038 5.091133 3.191977 4.412024 4.196463 0.000000 3.162005 2.258674 3.770194 4.163370 4.118217 3.609397 1.757606 2.282314 4.947892 2.273927 3.676159 3.640350 0.986301 0.000000 3.196563 2.259338 3.408541 5.435721 4.539051 3.923589 3.171004 3.404834 5.406000 3.629469 4.828801 4.575562 0.965186 1.549597 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9997,-.9608,-.4941;1.1906,-1.4666,-.2451;2.7257,-1.4007,-.0349;-1.0596,2.3862,-1.059;1.5673,1.5551,.5045;1.7691,.6602,.1425;-2.2848,-.3905,-.0956;-2.8781,-.3851,.6654;2.1722,2.1556,.0519;-1.8591,.4989,-.0997;-1.0462,2.0562,-.1521;-.0935,1.905,.053;-.3171,-2.2843,.1546;-1.036,-1.6108,.1057;-.2828,-2.5493,1.082; 2.0467101 2.0340656 1.0703987 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 7.07D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395223095114 -382.395223095 1 3.810709697236e+02 -1.311894786817e+03 3.448235631564e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 4576 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=109650402. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1651507200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.55D-15 2.08D-09 XBig12= 2.13D+01 1.44D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.55D-15 2.08D-09 XBig12= 9.06D-01 1.62D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 7.99D-03 1.37D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 1.97D-05 5.29D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.64D-08 1.67D-05. 19 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 3.24D-11 7.40D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 2.17D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 247 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 53.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.613 0.085 55.039 0.439 -0.882 48.450 51.428 0.079 50.467 -0.030 -1.624 45.922 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1702.700S Sat Apr 22 04:17:28 2023 -19.12291 -19.12281 -19.12265 -19.12262 -19.12255 -1.02318 -1.01393 -1.01387 -0.99856 -0.99839 -0.53554 -0.53160 -0.52982 -0.52927 -0.52780 -0.42398 -0.42389 -0.39763 -0.39192 -0.37731 -0.32722 -0.32357 -0.32251 -0.32178 -0.31797 0.01176 0.05081 0.05114 0.08703 0.09089 0.10784 0.12688 0.13098 0.13938 0.14375 0.15384 0.16717 0.17400 0.18419 0.18807 0.19177 0.20699 0.22438 0.24011 0.24474 0.25427 0.26045 0.27355 0.28741 0.29455 0.30441 0.33192 0.34038 0.38119 0.41995 0.48538 0.50216 0.50981 0.51871 0.53594 0.58114 0.58756 0.59427 0.63362 0.63707 0.90183 0.94645 0.95434 0.97216 0.97968 0.98543 1.01142 1.01624 1.02662 1.03236 1.07612 1.07692 1.09528 1.10311 1.10603 1.20159 1.23480 1.26460 1.27211 1.29026 1.30460 1.30759 1.32201 1.34494 1.35851 1.36815 1.40004 1.41309 1.42138 1.45191 1.57736 1.59472 1.60745 1.62461 1.63179 1.65635 1.72440 1.73897 1.77874 1.81197 2.01648 2.02358 2.03138 2.03579 2.04937 2.26493 2.29967 2.30149 2.34858 2.35895 2.55930 2.56732 2.58214 2.59056 2.60512 2.69359 2.70859 2.73854 2.76000 2.76881 3.06811 3.08525 3.09050 3.10184 3.11387 3.12084 3.13221 3.14350 3.15869 3.17879 3.28690 3.30595 3.30997 3.32594 3.33421 3.66370 3.68388 3.70085 3.71415 3.72614 3.88787 3.89380 3.90384 3.90747 3.91507 4.97295 4.98668 4.99202 5.00055 5.00999 5.36993 5.38813 5.38995 5.40972 5.41158 5.65039 5.65604 5.65730 5.66565 5.67438 49.86028 49.86912 49.90418 49.90660 49.92669 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.756245 0.438211 0.320776 0.317574 -0.754515 0.428837 -0.759333 0.319283 0.320822 0.433852 -0.753294 0.439984 -0.751413 0.440464 0.314998 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O 0.002742 -0.004857 -0.006198 0.004263 0.004049 0.00000 6.95188369e-01 2.06088820e-01 7.06144155e-01 5.56132622e+01 8.54484858e-02 5.50388062e+01 4.39204537e-01 -8.82241881e-01 4.84504401e+01 -9.1037 -0.0003 0.0006 0.0008 5.2275 18.5956 31.2096 41.7368 60.6539 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6465 40.4659 60.6228 63.1951 179.5775 213.0638 214.3542 249.7343 253.3731 263.4335 265.6862 272.3603 283.7644 290.0115 419.5453 445.7220 459.6769 497.5065 511.0602 666.0884 712.7712 768.1049 803.0951 865.9852 1606.6734 1615.7327 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0.356176 9 0.141730e+01 0.151463 0.348756 10 0.138982e+01 0.142958 0.329174 11 0.138399e+01 0.141132 0.324968 12 0.136735e+01 0.135878 0.312871 13 0.134097e+01 0.127419 0.293392 14 0.132753e+01 0.123043 0.283318 15 0.115214e+01 0.061504 0.141619 16 0.113171e+01 0.053733 0.123726 17 0.112208e+01 0.050024 0.115185 18 0.109968e+01 0.041266 0.095019 19 0.109278e+01 0.038534 0.088728 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.411135e+06 5.613985 12.926677 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7670 0.5238 1.7948 2.5726 -26.3599 -33.0405 -33.3865 0.4487 -3.0833 -14.6371 4.5691 -2.1115 -2.4575 0.4487 -3.0833 -14.6371 19.9752 12.2922 1.8334 21.3158 -2.1051 16.7950 -11.0614 -1.7835 -0.2781 0.4669 -452.7495 -577.5640 -57.3826 -2.6989 -36.3229 17.3149 -80.5717 -1.4921 -25.8020 -155.0935 -112.2143 -84.5497 -32.4163 3.9726 -4.5642 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -382.3952231 1.729E-9 2.915E-5 0.1205611 0.1333808 -382.2618423 -382.2608981 -382.3134256 7.8187984,-9.5699467,1.7511483,0.9398873,-2.9177854,-6.7211914 C01 [X(H10O5)] 0.4890871 -0.8703429 0.1664214 -0.7058281 -0.1631084 0.0181321 -0.1499161 -1.12655 0.0306586 -0.0149574 0.0332765 -1.1002117 0.3687871 0.0675184 -0.113052 0.0874993 0.6605135 -0.3068879 -0.130979 -0.323136 0.8190975 0.271664 0.0149076 -0.038997 -0.0241277 0.4031999 0.0205541 0.0103531 0.0270163 0.4126758 0.3552546 0.0290736 0.041407 0.0083957 0.4102657 0.0225584 0.0938139 0.0021603 0.3218575 -1.0101526 -0.0107003 -0.2490152 -0.0305306 -1.093141 0.0060314 -0.2746472 -0.0231385 -0.8355399 0.6077315 0.2641653 0.1853048 0.2694943 0.785222 0.2275392 0.1667927 0.2050343 0.4514758 -1.1299134 -0.133108 -0.1078351 -0.1488648 -0.955124 0.1943553 -0.1199508 0.164472 -0.8497467 0.4074659 -0.0300244 0.0010867 -0.0111054 0.3642168 -0.0892457 0.0334207 -0.0374777 0.3132473 0.3933841 -0.0352984 0.0173493 -0.0251021 0.4118954 -0.0169922 0.0570657 0.0326276 0.2836465 0.6337759 0.2944361 -0.1091403 0.2833413 0.7945531 -0.1961523 -0.1359397 -0.221036 0.4199624 -0.9559364 -0.0736328 -0.1734665 -0.0627538 -1.1174402 0.1651952 -0.1971634 0.1725255 -0.8702879 0.5964194 -0.190031 0.3057913 -0.1723388 0.5781437 -0.2208897 0.2857282 -0.2087197 0.6838245 -1.0000751 -0.105345 -0.1631175 -0.1114295 -0.9385332 0.2038236 -0.1889013 0.2202385 -1.0020353 0.8023472 0.0422256 0.3756734 0.043612 0.4141732 0.0002061 0.3476878 0.0065916 0.6387069 0.3650758 0.0289215 0.009879 0.0438262 0.408605 -0.0407542 0.0676767 -0.0504348 0.3133273 53.2967478|2.1039316|52.8057109|2.250707|-2.6954818|53.0000498 0.000002030 0.000015926 0.000012224 -0.000008347 0.000034415 -0.000011531 -0.000014888 0.000000642 0.000002381 0.000012679 0.000003710 -0.000033402 0.000039510 -0.000011482 0.000018326 -0.000030426 -0.000015882 -0.000018975 0.000012502 0.000067330 0.000018687 0.000014557 -0.000034608 -0.000013076 -0.000005775 0.000018228 0.000018544 0.000004175 -0.000075573 0.000008943 -0.000010369 -0.000014376 0.000043238 -0.000001471 0.000042105 -0.000042055 0.000003100 -0.000091475 -0.000012025 0.000015360 0.000030770 -0.000015337 -0.000032638 0.000030269 0.000024059 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.8878,-.0763,2.113;1.1973,.5243,1.3946;1.6915,-.3903,2.5455;-2.6937,-.5156,-.6906;-.3962,-2.1099,.798;.0688,-1.4063,1.3091;-.4018,1.4242,-1.7504;-.0744,1.2916,-2.6485;-.9586,-2.5614,1.4391;-.9317,.6184,-1.5453;-1.8707,-.8009,-1.1061;-1.3778,-1.2803,-.3991;1.6429,1.5949,.0692;.9365,1.5215,-.6152;2.438,1.2443,-.351; Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.8878,-.0763,2.113;1.1973,.5243,1.3946;1.6915,-.3903,2.5455;-2.6937,-.5156,-.6906;-.3962,-2.1099,.798;.0688,-1.4063,1.3091;-.4018,1.4242,-1.7504;-.0744,1.2916,-2.6485;-.9586,-2.5614,1.4391;-.9317,.6184,-1.5453;-1.8707,-.8009,-1.1061;-1.3778,-1.2803,-.3991;1.6429,1.5949,.0692;.9365,1.5215,-.6152;2.438,1.2443,-.351; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-solo/ CONF31 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.6074305449 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0096906107 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986218 0.000000 0.965090 1.550842 0.000000 4.569563 4.535395 5.451386 0.000000 2.741135 3.136007 3.220134 3.167990 0.000000 1.756747 2.237939 2.279031 3.524734 0.986165 0.000000 4.340616 3.641191 5.111621 3.184201 4.357076 4.194544 0.000000 5.046692 4.307283 5.737945 3.736381 4.853029 4.791881 0.965021 0.000000 3.168560 3.764604 3.600163 3.425124 0.965048 1.551395 5.135029 5.686515 0.000000 4.144514 3.631108 4.963166 2.263045 3.636119 3.639842 0.985990 1.550857 4.361075 0.000000 4.300856 4.174016 5.117759 0.965128 2.741022 3.156193 2.742910 3.159748 3.226398 1.757507 0.000000 3.590784 3.620140 4.345473 1.549628 1.756374 2.242025 3.176899 3.656923 2.279522 2.262232 0.986204 0.000000 2.745939 1.761074 3.174122 4.882389 4.291188 3.608660 2.742422 3.229038 5.091133 3.191977 4.412024 4.196463 0.000000 3.162005 2.258674 3.770194 4.163370 4.118217 3.609397 1.757606 2.282314 4.947892 2.273927 3.676159 3.640350 0.986301 0.000000 3.196563 2.259338 3.408541 5.435721 4.539051 3.923589 3.171004 3.404834 5.406000 3.629469 4.828801 4.575562 0.965186 1.549597 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9997,-.9608,-.4941;1.1906,-1.4666,-.2451;2.7257,-1.4007,-.0349;-1.0596,2.3862,-1.059;1.5673,1.5551,.5045;1.7691,.6602,.1425;-2.2848,-.3905,-.0956;-2.8781,-.3851,.6654;2.1722,2.1556,.0519;-1.8591,.4989,-.0997;-1.0462,2.0562,-.1521;-.0935,1.905,.053;-.3171,-2.2843,.1546;-1.036,-1.6108,.1057;-.2828,-2.5493,1.082; 2.0467101 2.0340656 1.0703987 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 7.07D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395223095113 -382.395223095 1 3.810709741521e+02 -1.311894788188e+03 3.448235600996e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. PT62.900S Sat Apr 22 04:17:46 2023 -19.12291 -19.12281 -19.12265 -19.12263 -19.12255 -1.02318 -1.01393 -1.01387 -0.99856 -0.99839 -0.53554 -0.53160 -0.52982 -0.52927 -0.52780 -0.42398 -0.42389 -0.39763 -0.39192 -0.37731 -0.32722 -0.32357 -0.32251 -0.32178 -0.31797 0.01176 0.05081 0.05114 0.08703 0.09089 0.10784 0.12688 0.13098 0.13938 0.14375 0.15384 0.16717 0.17400 0.18419 0.18807 0.19177 0.20699 0.22438 0.24011 0.24474 0.25427 0.26045 0.27355 0.28741 0.29455 0.30441 0.33192 0.34038 0.38119 0.41995 0.48538 0.50216 0.50981 0.51871 0.53594 0.58114 0.58756 0.59427 0.63362 0.63707 0.90183 0.94645 0.95434 0.97216 0.97968 0.98543 1.01142 1.01624 1.02662 1.03236 1.07612 1.07692 1.09528 1.10311 1.10603 1.20159 1.23480 1.26460 1.27211 1.29026 1.30460 1.30759 1.32201 1.34494 1.35851 1.36815 1.40004 1.41309 1.42138 1.45191 1.57736 1.59472 1.60745 1.62461 1.63179 1.65635 1.72440 1.73897 1.77874 1.81197 2.01648 2.02358 2.03138 2.03579 2.04937 2.26493 2.29967 2.30149 2.34858 2.35895 2.55930 2.56732 2.58214 2.59056 2.60512 2.69359 2.70859 2.73854 2.76000 2.76881 3.06811 3.08525 3.09050 3.10184 3.11387 3.12084 3.13221 3.14350 3.15869 3.17879 3.28690 3.30595 3.30997 3.32594 3.33421 3.66370 3.68388 3.70085 3.71415 3.72614 3.88787 3.89380 3.90384 3.90747 3.91507 4.97295 4.98668 4.99202 5.00055 5.00999 5.36993 5.38813 5.38995 5.40972 5.41158 5.65039 5.65604 5.65730 5.66565 5.67438 49.86028 49.86912 49.90418 49.90660 49.92669 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.756244 0.438211 0.320776 0.317574 -0.754515 0.428837 -0.759333 0.319283 0.320822 0.433852 -0.753295 0.439984 -0.751413 0.440464 0.314998 -0.00000 1.7670 0.5238 1.7948 2.5726 -26.3599 -33.0405 -33.3865 0.4487 -3.0833 -14.6372 4.5691 -2.1116 -2.4575 0.4487 -3.0833 -14.6372 19.9752 12.2922 1.8334 21.3158 -2.1051 16.7950 -11.0614 -1.7835 -0.2781 0.4669 -452.7495 -577.5640 -57.3826 -2.6989 -36.3229 17.3149 -80.5717 -1.4920 -25.8020 -155.0935 -112.2143 -84.5497 -32.4163 3.9726 -4.5642 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BOHRIO LAMSABHI 22-Apr-2023 0 Wavefunction 5H2O-solo/ CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3952231 RMSD=2.733e-09 Dipole=0.4890868,-0.870343,0.1664217 Quadrupole=7.8187983,-9.569949,1.7511506,0.9398872,-2.9177866,-6.7211924 PG=C01 [X(H10O5)] 0 0.8878494601 -0.0762665085 2.1130448241 0 1.1973206221 0.5243483049 1.3946328138 0 1.6914803149 -0.3902525885 2.5454676617 0 -2.6937276685 -0.515623659 -0.6905552818 0 -0.396184904 -2.1099030971 0.7979779568 0 0.0688090175 -1.4063307371 1.3091406714 0 -0.4017868596 1.4241708479 -1.7504341072 0 -0.0743772551 1.2916009761 -2.6484836497 0 -0.9586379711 -2.5614420673 1.4391313227 0 -0.9316889112 0.6183695351 -1.545336827 0 -1.8706666439 -0.800864633 -1.1061023136 0 -1.3777833087 -1.2802838101 -0.3991214152 0 1.6429098402 1.594854121 0.0691711211 0 0.9364626433 1.5214536014 -0.6151789208 0 2.4379937587 1.2442544664 -0.3509541175 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.8878,-.0763,2.113;1.1973,.5243,1.3946;1.6915,-.3903,2.5455;-2.6937,-.5156,-.6906;-.3962,-2.1099,.798;.0688,-1.4063,1.3091;-.4018,1.4242,-1.7504;-.0744,1.2916,-2.6485;-.9586,-2.5614,1.4391;-.9317,.6184,-1.5453;-1.8707,-.8009,-1.1061;-1.3778,-1.2803,-.3991;1.6429,1.5949,.0692;.9365,1.5215,-.6152;2.438,1.2443,-.351; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 5H2O-solo/ CONF31 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.6074305449 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0096906107 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986218 0.000000 0.965090 1.550842 0.000000 4.569563 4.535395 5.451386 0.000000 2.741135 3.136007 3.220134 3.167990 0.000000 1.756747 2.237939 2.279031 3.524734 0.986165 0.000000 4.340616 3.641191 5.111621 3.184201 4.357076 4.194544 0.000000 5.046692 4.307283 5.737945 3.736381 4.853029 4.791881 0.965021 0.000000 3.168560 3.764604 3.600163 3.425124 0.965048 1.551395 5.135029 5.686515 0.000000 4.144514 3.631108 4.963166 2.263045 3.636119 3.639842 0.985990 1.550857 4.361075 0.000000 4.300856 4.174016 5.117759 0.965128 2.741022 3.156193 2.742910 3.159748 3.226398 1.757507 0.000000 3.590784 3.620140 4.345473 1.549628 1.756374 2.242025 3.176899 3.656923 2.279522 2.262232 0.986204 0.000000 2.745939 1.761074 3.174122 4.882389 4.291188 3.608660 2.742422 3.229038 5.091133 3.191977 4.412024 4.196463 0.000000 3.162005 2.258674 3.770194 4.163370 4.118217 3.609397 1.757606 2.282314 4.947892 2.273927 3.676159 3.640350 0.986301 0.000000 3.196563 2.259338 3.408541 5.435721 4.539051 3.923589 3.171004 3.404834 5.406000 3.629469 4.828801 4.575562 0.965186 1.549597 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9997,-.9608,-.4941;1.1906,-1.4666,-.2451;2.7257,-1.4007,-.0349;-1.0596,2.3862,-1.059;1.5673,1.5551,.5045;1.7691,.6602,.1425;-2.2848,-.3905,-.0956;-2.8781,-.3851,.6654;2.1722,2.1556,.0519;-1.8591,.4989,-.0997;-1.0462,2.0562,-.1521;-.0935,1.905,.053;-.3171,-2.2843,.1546;-1.036,-1.6108,.1057;-.2828,-2.5493,1.082; 2.0467101 2.0340656 1.0703987 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 7.07D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395223095113 -382.395223095 1 3.810709741521e+02 -1.311894788188e+03 3.448235600996e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 1 Singlet-A 7.9733 155.50 0.0263 0.000 25 26 0.67966 -382.102211024 2 Singlet-A 8.0782 153.48 0.0778 0.000 23 26 0.20062 24 26 0.63897 25 27 0.13277 3 Singlet-A 8.0932 153.20 0.0125 0.000 21 28 -0.10837 23 26 0.63624 24 26 -0.21486 4 Singlet-A 8.1224 152.64 0.0958 0.000 22 26 0.66426 22 27 -0.10055 23 26 0.11654 25 28 0.11283 5 Singlet-A 8.2364 150.53 0.2097 0.000 21 26 0.67443 23 28 -0.11124 6 Singlet-A 9.1141 136.04 0.0197 0.000 21 27 0.10018 23 26 -0.11614 24 26 -0.14201 24 27 0.23088 25 27 0.53668 25 28 0.25560 7 Singlet-A 9.1225 135.91 0.0033 0.000 21 28 -0.12220 22 26 -0.10944 22 27 -0.10052 22 28 0.10859 24 28 -0.10623 25 26 -0.10298 25 27 -0.27716 25 28 0.55235 8 Singlet-A 9.1682 135.23 0.0005 0.000 22 28 0.17773 22 30 0.10911 23 27 0.21341 23 28 0.19417 24 27 0.51093 25 26 -0.14262 25 27 -0.17299 25 28 -0.10853 9 Singlet-A 9.2110 134.60 0.0143 0.000 20 26 0.18464 21 27 0.15491 21 28 -0.15972 22 26 0.12056 22 27 0.16767 22 28 0.25535 23 27 0.26001 24 27 -0.25880 24 28 0.33306 25 30 -0.12273 10 Singlet-A 9.2187 134.49 0.0447 0.000 21 26 0.18611 22 27 0.23471 23 27 -0.19405 23 28 0.47814 24 27 -0.12001 24 28 -0.22303 11 Singlet-A 9.3233 132.98 0.0306 0.000 21 27 -0.10253 22 27 -0.11692 23 27 0.46690 24 27 -0.11507 24 28 -0.42990 25 27 0.12534 12 Singlet-A 9.3495 132.61 0.0248 0.000 22 27 0.52727 23 28 -0.35168 24 27 0.11455 24 28 -0.15542 25 28 0.12517 13 Singlet-A 9.3663 132.37 0.0357 0.000 22 27 -0.22669 22 28 0.54806 23 27 -0.27188 23 28 -0.15486 25 27 0.11048 14 Singlet-A 9.3943 131.98 0.0008 0.000 21 27 -0.12875 21 28 0.60508 23 27 0.11293 24 27 -0.11548 25 28 0.17433 15 Singlet-A 9.4190 131.63 0.0067 0.000 20 26 0.15517 21 27 0.58251 21 28 0.14950 24 28 -0.26562 25 27 -0.10754 16 Singlet-A 9.6546 128.42 0.0132 0.000 20 26 0.63029 21 27 -0.21291 22 28 -0.12114 17 Singlet-A 9.9703 124.35 0.0688 0.000 19 26 0.64819 20 28 0.17257 18 Singlet-A 10.0854 122.93 0.0794 0.000 18 26 -0.29879 19 26 0.12178 20 27 0.14075 22 29 0.11476 23 29 0.10916 24 27 -0.10569 24 29 0.14319 24 30 -0.14334 25 29 0.43998 25 30 0.23365 19 Singlet-A 10.1434 122.23 0.0055 0.000 21 27 -0.12453 23 29 -0.20003 23 30 0.21856 24 29 0.48397 25 30 -0.28347 20 Singlet-A 10.1563 122.08 0.0812 0.000 18 26 0.48783 20 27 -0.11703 22 30 0.19101 23 29 -0.14284 23 30 0.12106 25 29 0.33049 PT1740.300S Sat Apr 22 04:25:03 2023 -19.12291 -19.12281 -19.12265 -19.12263 -19.12255 -1.02318 -1.01393 -1.01387 -0.99856 -0.99839 -0.53554 -0.53160 -0.52982 -0.52927 -0.52780 -0.42398 -0.42389 -0.39763 -0.39192 -0.37731 -0.32722 -0.32357 -0.32251 -0.32178 -0.31797 0.01176 0.05081 0.05114 0.08703 0.09089 0.10784 0.12688 0.13098 0.13938 0.14375 0.15384 0.16717 0.17400 0.18419 0.18807 0.19177 0.20699 0.22438 0.24011 0.24474 0.25427 0.26045 0.27355 0.28741 0.29455 0.30441 0.33192 0.34038 0.38119 0.41995 0.48538 0.50216 0.50981 0.51871 0.53594 0.58114 0.58756 0.59427 0.63362 0.63707 0.90183 0.94645 0.95434 0.97216 0.97968 0.98543 1.01142 1.01624 1.02662 1.03236 1.07612 1.07692 1.09528 1.10311 1.10603 1.20159 1.23480 1.26460 1.27211 1.29026 1.30460 1.30759 1.32201 1.34494 1.35851 1.36815 1.40004 1.41309 1.42138 1.45191 1.57736 1.59472 1.60745 1.62461 1.63179 1.65635 1.72440 1.73897 1.77874 1.81197 2.01648 2.02358 2.03138 2.03579 2.04937 2.26493 2.29967 2.30149 2.34858 2.35895 2.55930 2.56732 2.58214 2.59056 2.60512 2.69359 2.70859 2.73854 2.76000 2.76881 3.06811 3.08525 3.09050 3.10184 3.11387 3.12084 3.13221 3.14350 3.15869 3.17879 3.28690 3.30595 3.30997 3.32594 3.33421 3.66370 3.68388 3.70085 3.71415 3.72614 3.88787 3.89380 3.90384 3.90747 3.91507 4.97295 4.98668 4.99202 5.00055 5.00999 5.36993 5.38813 5.38995 5.40972 5.41158 5.65039 5.65604 5.65730 5.66565 5.67438 49.86028 49.86912 49.90418 49.90660 49.92669 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.756244 0.438211 0.320776 0.317574 -0.754515 0.428837 -0.759333 0.319283 0.320822 0.433852 -0.753295 0.439984 -0.751413 0.440464 0.314998 -0.00000 1.7670 0.5238 1.7948 2.5726 -26.3599 -33.0405 -33.3865 0.4487 -3.0833 -14.6372 4.5691 -2.1116 -2.4575 0.4487 -3.0833 -14.6372 19.9752 12.2922 1.8334 21.3158 -2.1051 16.7950 -11.0614 -1.7835 -0.2781 0.4669 -452.7495 -577.5640 -57.3826 -2.6989 -36.3229 17.3149 -80.5717 -1.4920 -25.8020 -155.0935 -112.2143 -84.5497 -32.4163 3.9726 -4.5642 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BOHRIO LAMSABHI 22-Apr-2023 0 Electronic spectrum 5H2O-solo/ CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3952231 RMSD=2.733e-09 PG=C01 [X(H10O5)] 0 0.8878494601 -0.0762665085 2.1130448241 0 1.1973206221 0.5243483049 1.3946328138 0 1.6914803149 -0.3902525885 2.5454676617 0 -2.6937276685 -0.515623659 -0.6905552818 0 -0.396184904 -2.1099030971 0.7979779568 0 0.0688090175 -1.4063307371 1.3091406714 0 -0.4017868596 1.4241708479 -1.7504341072 0 -0.0743772551 1.2916009761 -2.6484836497 0 -0.9586379711 -2.5614420673 1.4391313227 0 -0.9316889112 0.6183695351 -1.545336827 0 -1.8706666439 -0.800864633 -1.1061023136 0 -1.3777833087 -1.2802838101 -0.3991214152 0 1.6429098402 1.594854121 0.0691711211 0 0.9364626433 1.5214536014 -0.6151789208 0 2.4379937587 1.2442544664 -0.3509541175 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.8878,-.0763,2.113;1.1973,.5243,1.3946;1.6915,-.3903,2.5455;-2.6937,-.5156,-.6906;-.3962,-2.1099,.798;.0688,-1.4063,1.3091;-.4018,1.4242,-1.7504;-.0744,1.2916,-2.6485;-.9586,-2.5614,1.4391;-.9317,.6184,-1.5453;-1.8707,-.8009,-1.1061;-1.3778,-1.2803,-.3991;1.6429,1.5949,.0692;.9365,1.5215,-.6152;2.438,1.2443,-.351; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-solo/ CONF31 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 285 A 285 400 315 25 25 203.6074305449 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0096906107 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986218 0.000000 0.965090 1.550842 0.000000 4.569563 4.535395 5.451386 0.000000 2.741135 3.136007 3.220134 3.167990 0.000000 1.756747 2.237939 2.279031 3.524734 0.986165 0.000000 4.340616 3.641191 5.111621 3.184201 4.357076 4.194544 0.000000 5.046692 4.307283 5.737945 3.736381 4.853029 4.791881 0.965021 0.000000 3.168560 3.764604 3.600163 3.425124 0.965048 1.551395 5.135029 5.686515 0.000000 4.144514 3.631108 4.963166 2.263045 3.636119 3.639842 0.985990 1.550857 4.361075 0.000000 4.300856 4.174016 5.117759 0.965128 2.741022 3.156193 2.742910 3.159748 3.226398 1.757507 0.000000 3.590784 3.620140 4.345473 1.549628 1.756374 2.242025 3.176899 3.656923 2.279522 2.262232 0.986204 0.000000 2.745939 1.761074 3.174122 4.882389 4.291188 3.608660 2.742422 3.229038 5.091133 3.191977 4.412024 4.196463 0.000000 3.162005 2.258674 3.770194 4.163370 4.118217 3.609397 1.757606 2.282314 4.947892 2.273927 3.676159 3.640350 0.986301 0.000000 3.196563 2.259338 3.408541 5.435721 4.539051 3.923589 3.171004 3.404834 5.406000 3.629469 4.828801 4.575562 0.965186 1.549597 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9997,-.9608,-.4941;1.1906,-1.4666,-.2451;2.7257,-1.4007,-.0349;-1.0596,2.3862,-1.059;1.5673,1.5551,.5045;1.7691,.6602,.1425;-2.2848,-.3905,-.0956;-2.8781,-.3851,.6654;2.1722,2.1556,.0519;-1.8591,.4989,-.0997;-1.0462,2.0562,-.1521;-.0935,1.905,.053;-.3171,-2.2843,.1546;-1.036,-1.6108,.1057;-.2828,-2.5493,1.082; 2.0467101 2.0340656 1.0703987 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 285 RedAO= T EigKep= 4.93D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.399172220503 -382.408778031700 -0.009605811197 -382.408822111790 -0.000044080090 -382.408831162943 -0.000009051153 -382.408836292984 -0.000005130041 -382.408836328089 -0.000000035105 -382.408836328112 -0.000000000023 -382.408836328258 -0.000000000146 -382.408836328272 -0.000000000013 -382.408836328 9 3.810395069728e+02 -1.311960153910e+03 3.449067797677e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 820798254 LenY= 820698588 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. PT415S Sat Apr 22 04:26:59 2023 -19.12268 -19.12258 -19.12244 -19.12243 -19.12234 -1.02220 -1.01292 -1.01286 -0.99748 -0.99732 -0.53443 -0.53049 -0.52869 -0.52821 -0.52673 -0.42409 -0.42399 -0.39791 -0.39216 -0.37773 -0.32749 -0.32377 -0.32276 -0.32211 -0.31827 0.01053 0.04906 0.04955 0.08542 0.08918 0.10636 0.12583 0.13009 0.13843 0.14273 0.15238 0.16590 0.17282 0.18244 0.18557 0.18933 0.20423 0.22184 0.23815 0.24183 0.25183 0.25717 0.26881 0.28491 0.29261 0.29551 0.32108 0.33244 0.36843 0.40707 0.47017 0.48507 0.49141 0.49789 0.50712 0.52842 0.55027 0.55421 0.56562 0.57469 0.59479 0.62448 0.63305 0.64391 0.66021 0.68504 0.70970 0.71424 0.74377 0.77324 0.79801 0.80693 0.81976 0.82358 0.83880 0.84277 0.85277 0.85830 0.87249 0.88899 0.90394 0.92811 0.94821 0.95430 0.96261 0.99631 1.01784 1.02112 1.03161 1.04104 1.04498 1.07154 1.08718 1.09234 1.10503 1.11815 1.12867 1.13273 1.13718 1.16814 1.18654 1.21844 1.23408 1.24567 1.25969 1.27245 1.28049 1.30605 1.33646 1.36186 1.36736 1.40218 1.44680 1.50283 1.51015 1.52378 1.55765 1.56216 1.57847 1.58222 1.59368 1.61553 1.65425 1.66090 1.75235 1.79485 1.84100 1.86843 1.91323 1.94858 2.18960 2.20549 2.23033 2.23427 2.25189 2.66530 2.67396 2.70762 2.73986 2.76432 2.76950 2.80003 2.82227 2.82809 2.87089 3.05826 3.09567 3.10554 3.13140 3.14694 3.16018 3.17506 3.21214 3.24874 3.27582 3.29040 3.30265 3.31909 3.36340 3.38539 3.39162 3.41508 3.44675 3.45488 3.45939 3.49113 3.50808 3.55744 3.57587 3.60902 3.77774 3.80125 3.80651 3.81494 3.85566 3.99650 4.00520 4.01330 4.03020 4.03541 4.11842 4.14128 4.16627 4.20935 4.25253 4.28893 4.30845 4.31975 4.33189 4.36393 4.62467 4.63247 4.64252 4.65416 4.66113 4.81598 4.83511 4.84895 4.85431 4.87121 5.04014 5.04958 5.05902 5.07431 5.09506 5.13186 5.13521 5.14320 5.15119 5.16583 5.26049 5.26841 5.27902 5.28497 5.29643 5.35251 5.36784 5.37130 5.41717 5.42354 5.42630 5.44146 5.44350 5.45100 5.46035 5.57529 5.57720 5.57904 5.58090 5.58741 5.63886 5.67518 5.68744 5.69585 5.69971 5.77537 5.78697 5.78879 5.90378 5.91366 6.90643 6.91888 6.97521 6.97779 6.98916 7.00018 7.00388 7.04327 7.04732 7.09823 14.38192 14.38675 14.38725 14.38945 14.39132 14.39620 14.39874 14.40191 14.40936 14.41294 14.42312 14.43595 14.44589 14.44660 14.45475 14.65867 14.65950 14.66250 14.66831 14.67176 15.06060 15.06115 15.06231 15.06458 15.06582 50.00275 50.00421 50.00483 50.00890 50.01814 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.801436 0.503326 0.297411 0.296198 -0.797331 0.497209 -0.799542 0.298005 0.298585 0.498679 -0.795013 0.500768 -0.792614 0.502054 0.293702 -0.00000 1.6760 0.4986 1.7002 2.4390 -26.2727 -32.6775 -33.0569 0.4271 -2.9774 -13.9877 4.3963 -2.0085 -2.3878 0.4271 -2.9774 -13.9877 19.2071 11.7255 1.7544 20.5821 -2.0114 16.0884 -10.7481 -1.6656 -0.2191 0.3631 -452.6157 -573.3395 -56.2895 -2.5551 -35.8499 16.6339 -77.4706 -1.3677 -24.9491 -154.6766 -110.9119 -83.7850 -31.1880 4.3390 -4.4024 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BOHRIO LAMSABHI 22-Apr-2023 0 Single Point 5H2O-solo/ CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.4088363 RMSD=1.322e-09 Dipole=0.462868,-0.8255183,0.1582067 Quadrupole=7.4576547,-9.158987,1.7013323,0.9194256,-2.7807685,-6.4347243 PG=C01 [X(H10O5)] 0 0.8878494601 -0.0762665085 2.1130448241 0 1.1973206221 0.5243483049 1.3946328138 0 1.6914803149 -0.3902525885 2.5454676617 0 -2.6937276685 -0.515623659 -0.6905552818 0 -0.396184904 -2.1099030971 0.7979779568 0 0.0688090175 -1.4063307371 1.3091406714 0 -0.4017868596 1.4241708479 -1.7504341072 0 -0.0743772551 1.2916009761 -2.6484836497 0 -0.9586379711 -2.5614420673 1.4391313227 0 -0.9316889112 0.6183695351 -1.545336827 0 -1.8706666439 -0.800864633 -1.1061023136 0 -1.3777833087 -1.2802838101 -0.3991214152 0 1.6429098402 1.594854121 0.0691711211 0 0.9364626433 1.5214536014 -0.6151789208 0 2.4379937587 1.2442544664 -0.3509541175