Gaussian 16 GINC-CIBELES2-121 LAMSABHI Optimization 6Agua-solo CONF32 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:-1.2203,-1.3338,1.5936;-1.5163,-.9765,2.4366;-1.5143,-.6777,.931;-2.5788,.898,-.5933;-.7584,-1.4205,-2.3887;1.0612,.6915,1.3076;.1539,2.2514,.9061;-.2311,2.4909,1.7547;1.9909,-.7116,-1.1667;1.7811,-.5649,-.2137;-.5582,1.7674,.4427;2.4364,.0977,-1.4361;-.4166,-.5205,-2.3634;.478,-.6096,-1.9537;-1.7045,.609,-.3149;-1.2765,.2129,-1.116;1.3621,-.2307,1.4241;.5259,-.7224,1.542; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212895/Gau-30972.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212895/" 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 CONF32 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 R19 1 1 1 3 4 5 6 6 7 7 9 9 9 10 11 13 13 15 17 2 3 18 15 15 13 7 17 8 11 10 12 14 17 15 14 16 16 18 0.9623 0.9778 1.8508 1.8011 0.9621 0.963 1.8487 0.977 0.9622 0.9778 0.9869 0.9623 1.7084 1.7232 1.7971 0.988 1.6833 0.9909 0.9772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 6 6 8 10 10 12 5 5 14 3 3 3 4 4 11 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 3 18 18 8 11 11 12 14 14 14 16 16 4 11 16 11 16 16 10 18 18 104.5934 101.0696 92.4741 102.4083 92.4479 104.4619 104.1082 104.341 103.3438 104.3594 104.2004 101.216 120.7134 95.8269 103.1829 120.5349 106.181 108.8444 98.319 103.0486 103.0163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 7 9 7 9 13 1 1 7 9 7 9 13 1 3 6 10 11 14 16 18 3 6 10 11 14 16 18 15 17 17 15 13 15 17 15 17 17 15 13 15 17 6 2 4 9 1 6 5 6 2 4 9 1 6 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 169.1211 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 170.5575 177.4072 172.3609 177.4934 174.1853 174.9223 176.2525 170.5305 181.9963 172.799 177.764 182.5144 168.299 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2 2 2 18 18 18 2 2 3 3 6 6 6 8 8 8 8 8 11 11 10 10 12 12 12 12 14 14 5 5 5 14 14 14 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 15 15 15 15 15 15 17 17 17 17 13 13 13 13 17 17 17 17 15 15 15 15 15 15 4 11 16 4 11 16 6 10 6 10 3 4 16 3 4 16 10 18 10 18 5 16 5 16 6 18 6 18 3 4 11 3 4 11 -67.3652 63.4686 173.3767 -167.4549 -36.6211 73.287 -68.4651 -168.1551 36.0907 -63.5994 36.4437 166.9726 -68.3305 -65.2465 65.2823 -170.0208 172.7906 69.0493 68.4265 -35.3148 -91.7599 15.7586 160.0265 -92.4551 42.4723 147.6981 -64.7754 40.4504 46.6252 -81.5851 145.954 -60.7672 171.0225 38.5616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 312 210 296.6366981690 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= 2.80D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00127 0.00302 0.00357 0.00445 0.00473 0.00785 0.00886 0.01110 0.01259 0.01404 0.01680 0.01780 0.01937 0.03628 0.03973 0.04181 0.04475 0.04844 0.05051 0.05171 0.05543 0.05770 0.06120 0.06372 0.06468 0.06756 0.06790 0.06892 0.07902 0.08150 0.08352 0.08616 0.09289 0.09914 0.12206 0.46191 0.47742 0.48276 0.49225 0.49893 0.50728 0.50912 0.54834 0.54876 0.55018 0.55082 0.55280 -3.77572533e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 1.82353 1.85469 3.49454 3.41392 1.82370 1.82373 3.50030 1.85163 1.82357 1.85468 1.86637 1.82356 3.32042 3.32550 3.41744 1.86462 3.27848 1.86918 1.85224 1.83577 1.90929 1.63372 1.90727 1.63304 1.83525 1.83865 1.82727 1.92971 1.83764 1.92786 1.82200 2.12970 1.67576 1.83333 2.11671 1.85505 1.81600 1.77562 1.80002 1.75986 2.96431 2.98056 3.05871 2.94519 3.08693 3.01264 2.98935 3.03629 2.99100 3.08890 3.08147 3.09399 3.14646 2.98835 -0.98720 1.34471 -3.10163 -2.89637 -0.56446 1.27238 -1.33109 -3.12669 0.51963 -1.27598 0.56711 2.90812 -1.28565 -1.33986 1.00115 3.09057 3.10779 1.32653 1.25889 -0.52237 -2.15420 -0.13062 2.16712 -2.09249 1.17766 3.01874 -0.85803 0.98305 1.17431 -1.12855 2.89629 -0.78177 -3.08462 0.94021 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 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 0.00001 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 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00008 -0.00017 0.00013 0.00002 -0.00002 0.00162 -0.00011 0.00001 0.00000 0.00003 0.00001 -0.00098 -0.00032 -0.00079 0.00007 0.00076 -0.00007 0.00001 0.00018 0.00243 -0.00146 0.00242 -0.00203 -0.00011 -0.00003 -0.00002 0.00041 0.00005 -0.00149 0.00005 -0.00207 0.00340 -0.00228 -0.00141 -0.00021 0.00315 0.00030 0.00029 0.00184 -0.00276 0.00006 -0.00024 0.00157 -0.00026 0.00145 0.00355 -0.00248 -0.00198 -0.00046 -0.00204 -0.00098 0.00198 0.00130 0.00104 0.00136 0.00492 -0.00041 -0.00009 0.00347 0.00002 -0.00110 0.00029 -0.00083 0.00117 0.00010 0.00232 -0.00059 -0.00167 0.00056 0.00066 -0.00116 0.00144 -0.00037 0.01456 0.01283 0.01468 0.01294 -0.01091 -0.01009 -0.01115 -0.01033 -0.01320 -0.00818 -0.00905 -0.01232 -0.00731 -0.00817 -0.00000 -0.00010 0.00044 -0.00010 -0.00002 0.00001 -0.00187 0.00013 -0.00001 0.00001 -0.00002 -0.00001 0.00081 0.00015 0.00066 -0.00007 -0.00090 0.00008 -0.00001 -0.00019 -0.00247 0.00157 -0.00257 0.00217 0.00011 0.00002 0.00006 -0.00014 -0.00000 0.00207 0.00047 0.00236 -0.00385 0.00266 0.00146 0.00017 -0.00341 0.00014 -0.00033 -0.00172 0.00292 0.00007 0.00001 -0.00164 -0.00004 -0.00152 -0.00361 0.00243 0.00177 0.00083 0.00228 0.00088 -0.00175 -0.00174 -0.00134 -0.00181 -0.00570 0.00009 -0.00038 -0.00427 0.00044 0.00111 0.00014 0.00082 -0.00092 0.00021 -0.00236 0.00092 0.00205 -0.00051 -0.00057 0.00108 -0.00139 0.00026 -0.01548 -0.01290 -0.01568 -0.01310 0.01147 0.01071 0.01152 0.01076 0.01427 0.00869 0.00962 0.01287 0.00729 0.00822 -0.00000 -0.00001 0.00027 0.00003 0.00000 -0.00001 -0.00025 0.00002 -0.00000 0.00002 0.00001 -0.00000 -0.00017 -0.00018 -0.00012 -0.00000 -0.00014 0.00001 -0.00000 -0.00001 -0.00005 0.00012 -0.00015 0.00015 -0.00001 -0.00001 0.00006 0.00026 0.00004 0.00058 0.00054 0.00029 -0.00046 0.00040 0.00005 -0.00004 -0.00026 0.00045 -0.00005 0.00013 0.00016 0.00012 -0.00021 -0.00007 -0.00028 -0.00005 -0.00004 -0.00004 -0.00021 0.00036 0.00024 -0.00008 0.00022 -0.00045 -0.00030 -0.00045 -0.00077 -0.00031 -0.00046 -0.00079 0.00045 0.00001 0.00043 -0.00001 0.00025 0.00031 -0.00003 0.00033 0.00039 0.00005 0.00009 -0.00008 0.00006 -0.00012 -0.00091 -0.00006 -0.00101 -0.00015 0.00057 0.00063 0.00038 0.00043 0.00106 0.00052 0.00058 0.00054 -0.00001 0.00006 1.82353 1.85467 3.49482 3.41395 1.82371 1.82372 3.50005 1.85165 1.82357 1.85470 1.86638 1.82356 3.32026 3.32532 3.41732 1.86462 3.27834 1.86919 1.85223 1.83576 1.90924 1.63384 1.90712 1.63319 1.83524 1.83863 1.82732 1.92997 1.83768 1.92844 1.82254 2.12999 1.67530 1.83373 2.11676 1.85501 1.81574 1.77606 1.79996 1.75998 2.96448 2.98068 3.05849 2.94512 3.08665 3.01260 2.98931 3.03625 2.99079 3.08926 3.08171 3.09391 3.14668 2.98791 -0.98750 1.34426 -3.10240 -2.89669 -0.56493 1.27159 -1.33063 -3.12668 0.52005 -1.27599 0.56736 2.90843 -1.28568 -1.33953 1.00154 3.09062 3.10788 1.32645 1.25895 -0.52248 -2.15511 -0.13068 2.16611 -2.09264 1.17823 3.01936 -0.85766 0.98348 1.17537 -1.12803 2.89687 -0.78123 -3.08463 0.94027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.001484 0.000432 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.830840e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 4 5 6 6 7 7 9 9 9 10 11 13 13 15 17 2 3 18 15 15 13 7 17 8 11 10 12 14 17 15 14 16 16 18 0.965 0.9815 1.8492 1.8066 0.9651 0.9651 1.8523 0.9798 0.965 0.9815 0.9876 0.965 1.7571 1.7598 1.8084 0.9867 1.7349 0.9891 0.9802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 6 6 8 10 10 12 5 5 14 3 3 3 4 4 11 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 3 18 18 8 11 11 12 14 14 14 16 16 4 11 16 11 16 16 10 18 18 105.182 109.3944 93.6054 109.2787 93.5663 105.1519 105.3469 104.6946 110.5645 105.2892 110.458 104.3929 122.0226 96.0138 105.042 121.2788 106.2865 104.0494 101.7353 103.1335 100.8323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 7 9 7 9 13 1 1 7 9 7 9 13 3 6 10 11 14 16 18 3 6 10 11 14 16 15 17 17 15 13 15 17 15 17 17 15 13 15 6 2 4 9 1 6 5 6 2 4 9 1 6 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 169.8427 -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 = 0.0 170.7737 175.251 168.747 176.8683 172.6117 171.2773 173.9666 171.3717 176.9809 176.5555 177.2728 180.2787 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 2 2 18 18 18 2 2 3 3 6 6 6 8 8 8 8 8 11 11 10 10 12 12 12 12 14 14 5 5 5 14 14 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 15 15 15 15 15 15 17 17 17 17 13 13 13 13 17 17 17 17 15 15 15 15 15 4 11 16 4 11 16 6 10 6 10 3 4 16 3 4 16 10 18 10 18 5 16 5 16 6 18 6 18 3 4 11 3 4 -56.5623 77.0462 -177.7105 -165.9498 -32.3413 72.902 -76.2656 -179.1463 29.7725 -73.1082 32.4927 166.6229 -73.6621 -76.7683 57.3618 177.0768 178.0632 76.0045 72.1292 -29.9294 -123.4265 -7.484 124.1669 -119.8906 67.4748 172.9609 -49.1617 56.3245 67.2831 -64.661 165.9451 -44.7919 -176.7359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0146267729 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:-1.2203,-1.3338,1.5936;-1.5163,-.9765,2.4366;-1.5143,-.6777,.931;-2.5788,.898,-.5933;-.7584,-1.4205,-2.3887;1.0612,.6915,1.3076;.1539,2.2514,.9061;-.2311,2.4909,1.7547;1.9909,-.7116,-1.1667;1.7811,-.5649,-.2137;-.5582,1.7674,.4427;2.4364,.0977,-1.4361;-.4166,-.5205,-2.3634;.478,-.6096,-1.9537;-1.7045,.609,-.3149;-1.2765,.2129,-1.116;1.3621,-.2307,1.424;.5259,-.7224,1.542; 0.000000 0.962258 0.000000 0.977757 1.534947 0.000000 3.407250 3.717951 2.437120 0.000000 4.009893 4.904550 3.484748 3.451463 0.000000 3.064168 3.271206 2.941109 4.111748 4.629706 0.000000 3.900639 3.943571 3.370932 3.398199 5.016997 1.848729 0.000000 3.953905 3.760354 3.516439 3.682730 5.722289 2.260083 0.962156 0.000000 4.279989 5.035355 4.085140 4.878733 3.090993 2.992564 4.055906 4.871154 0.000000 3.586841 4.250412 3.490354 4.614416 3.451284 2.100254 3.439917 4.154682 0.986858 0.000000 3.373483 3.524559 2.670386 2.431491 4.268434 2.127974 0.977784 1.533526 3.903059 3.367905 0.000000 4.959767 5.636960 4.670373 5.148102 3.663171 3.125937 3.915820 4.798314 0.962262 1.537134 3.909660 0.000000 4.118893 4.945433 3.476051 3.133773 0.963032 4.138784 4.324159 5.105077 2.695297 3.074580 3.623397 3.062939 0.000000 3.999017 4.835986 3.506527 3.669845 1.541286 3.559373 4.058120 4.885485 1.708353 2.174287 3.530816 2.145510 0.988020 0.000000 2.766107 3.181183 1.801107 0.962060 3.051959 3.207577 2.764370 3.161585 4.015642 3.679291 1.797149 4.320305 2.670358 2.988966 0.000000 3.120450 3.754047 2.244954 1.561626 2.134501 3.401142 3.207813 3.810890 3.396016 3.281390 2.315580 3.728389 1.683253 2.111041 0.990866 0.000000 2.813248 3.141168 2.952427 4.568911 4.522035 0.977041 2.808754 3.170995 2.709008 1.723159 2.939937 3.072808 4.194355 3.512011 3.623950 3.689250 0.000000 1.850809 2.243953 2.130197 4.101787 4.193690 1.529954 3.063725 3.308156 3.079600 2.163984 2.929654 3.632054 4.022629 3.497884 3.192996 3.344870 0.977244 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:1.3895,-.6093,-1.8649;2.3491,-.5809,-1.8;1.1032,-1.1016,-1.0701;.5977,-2.5956,.7878;-2.3316,-1.5806,-.7293;.9775,1.4744,.3436;1.4104,.5222,1.868;2.3693,.4664,1.8115;-1.9689,1.4393,-.1788;-1.0057,1.5819,-.3394;1.0938,-.3191,1.483;-2.1118,1.7811,.7093;-2.1495,-1.2299,.1489;-2.119,-.2508,.0203;.4571,-1.6865,.5061;-.5223,-1.5776,.4032;.6946,1.7744,-.5421;.9344,1.0214,-1.1171; 1.5767561 1.3452433 1.1821423 -19.12707 -19.12308 -19.12281 -19.12269 -19.12187 -19.11416 -1.02909 -1.01738 -1.01528 -1.01204 -0.99933 -0.99449 -0.54335 -0.53160 -0.53063 -0.52863 -0.52762 -0.52083 -0.43359 -0.42342 -0.40389 -0.40196 -0.39474 -0.37675 -0.32965 -0.32451 -0.32282 -0.32082 -0.31973 -0.31579 0.00894 0.04915 0.05628 0.06345 0.08863 0.10184 0.11959 0.12210 0.12283 0.14757 0.15097 0.15404 0.16257 0.17224 0.17759 0.18664 0.19403 0.19817 0.21115 0.22392 0.23436 0.23985 0.24865 0.24896 0.25417 0.26983 0.28129 0.28312 0.29431 0.30146 0.35290 0.38527 0.39481 0.44203 0.44452 0.46621 0.49537 0.50837 0.52321 0.54148 0.54787 0.55530 0.59671 0.60368 0.62528 0.63682 0.64975 0.66090 0.91410 0.92818 0.95675 0.95844 0.98378 0.99185 1.01593 1.02638 1.03197 1.04340 1.05713 1.06626 1.08137 1.08414 1.09332 1.09826 1.11759 1.13219 1.20559 1.21618 1.24490 1.25311 1.28369 1.30116 1.30768 1.33673 1.34488 1.35355 1.38624 1.38943 1.41255 1.43740 1.44192 1.48663 1.49941 1.54361 1.57073 1.60002 1.62902 1.63151 1.64510 1.66933 1.70603 1.71519 1.73063 1.76430 1.82067 1.84955 2.01535 2.02960 2.03248 2.03500 2.06863 2.25102 2.29411 2.32350 2.33313 2.33758 2.39863 2.44967 2.57428 2.60567 2.61767 2.63264 2.63981 2.68678 2.71851 2.74064 2.75644 2.77781 2.81914 2.84014 3.06606 3.07436 3.09616 3.10532 3.10955 3.11981 3.12438 3.14198 3.15217 3.17282 3.17759 3.18330 3.29981 3.31714 3.32358 3.32743 3.34290 3.38352 3.65570 3.68672 3.71003 3.72360 3.75025 3.79452 3.89931 3.90155 3.91153 3.93040 3.93912 3.95306 4.99539 5.00065 5.01492 5.03493 5.04107 5.05018 5.37069 5.37824 5.40797 5.41212 5.44950 5.49851 5.65552 5.66298 5.66650 5.68243 5.69049 5.74898 49.86975 49.88642 49.89857 49.92095 49.93841 49.97251 1-A. 3.4991 -4.9510 1.4746 6.2394 -33.1489 -40.2527 -49.1941 -3.6742 1.5631 3.4077 7.7163 0.6125 -8.3289 -3.6742 1.5631 3.4077 53.8295 -44.4613 0.8923 -1.0207 -6.0501 -0.1530 -4.1981 -3.3150 15.0482 -16.0807 -525.0432 -428.1506 -427.4780 -6.3733 8.4266 -27.2409 10.7218 0.4800 -20.9490 -181.4635 -122.2316 -135.8685 45.9776 8.4293 -2.2794 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:-1.1033,-1.387,1.6262;-1.5228,-1.2079,2.4766;-1.4785,-.7222,1.0094;-2.7136,.7896,-.485;-.7273,-1.1107,-2.7445;1.0431,.8007,1.2848;.0701,2.3057,.8168;-.2704,2.7262,1.6159;1.9696,-.9342,-1.1029;1.8212,-.6166,-.1796;-.6815,1.7844,.4611;2.7012,-.4037,-1.441;-.3758,-.2932,-2.3709;.4813,-.5459,-1.9524;-1.8147,.5533,-.225;-1.3612,.2411,-1.0468;1.3935,-.0998,1.4474;.5834,-.6295,1.6019; 0.000000 0.964970 0.000000 0.981459 1.546119 0.000000 3.433326 3.765474 2.458453 0.000000 4.395600 5.282270 3.848043 3.558320 0.000000 3.083835 3.469724 2.958639 4.152698 4.798240 0.000000 3.958382 4.199775 3.406398 3.426703 4.999094 1.852277 0.000000 4.196718 4.217403 3.703831 3.759408 5.826090 2.354237 0.964992 0.000000 4.134690 5.008407 4.049185 5.028393 3.162137 3.093411 4.217884 5.080117 0.000000 3.522410 4.311297 3.508970 4.757566 3.649382 2.181358 3.549495 4.332693 0.987643 0.000000 3.404913 3.704593 2.686763 2.452358 4.319633 2.149498 0.981454 1.545822 4.106654 3.526778 0.000000 4.984961 5.816978 4.855554 5.626517 3.735459 3.410275 4.400187 5.288788 0.964986 1.552777 4.455127 0.000000 4.207437 5.064599 3.581388 3.192805 0.965075 4.071109 4.137014 5.002212 2.742160 3.119814 3.525583 3.216358 0.000000 4.003142 4.906187 3.555882 3.760821 1.551510 3.550807 3.996164 4.899380 1.757092 2.223337 3.550614 2.282488 0.986717 0.000000 2.774544 3.238170 1.806570 0.965063 3.209253 3.241583 2.776497 3.239611 4.159811 3.819740 1.808433 4.773697 2.718782 3.076316 0.000000 3.140430 3.813110 2.273670 1.563687 2.260896 3.395622 3.128000 3.801988 3.532535 3.408162 2.262140 4.132177 1.734898 2.198752 0.989126 0.000000 2.814844 3.285176 2.971152 4.625271 4.805385 0.979840 2.817024 3.283768 2.744414 1.759779 2.971270 3.185168 4.212710 3.548164 3.676429 3.731711 0.000000 1.849232 2.352860 2.147367 4.151977 4.565198 1.535333 3.081449 3.462592 3.054517 2.169300 2.954332 3.714244 4.100753 3.556746 3.238456 3.399280 0.980162 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:1.3421,.0584,-1.9839;2.2968,.0938,-2.1199;1.2018,-.6631,-1.3335;.9699,-2.6767,.0578;-2.407,-1.8205,-.6667;.8427,1.4179,.7387;1.3593,.1377,1.9736;2.3154,.181,2.0965;-2.1311,1.2785,-.1015;-1.1868,1.5627,-.0477;1.214,-.6083,1.3526;-2.5581,1.6629,.6738;-1.9777,-1.4509,.1145;-2.0775,-.473,.0282;.7241,-1.7438,.0331;-.2646,-1.7169,.0481;.5348,1.9271,-.0398;.8414,1.3845,-.7963; 1.5206986 1.3259197 1.1673697 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= 3.42D-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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 1.37664343e+00 -1.94785748e+00 5.80133995e-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 0.001829387 -0.003167052 0.000158477 -0.001341172 0.000397163 0.002898506 -0.000984954 0.002762939 -0.002446174 -0.002777485 0.001042972 -0.000543854 -0.001506432 -0.002277022 -0.001256385 -0.000836622 0.002630086 -0.000212781 0.003464348 0.001020245 -0.000466058 -0.000880426 0.001735763 0.002727369 0.000262112 -0.001871515 -0.001291569 -0.000102919 -0.000216724 0.002164005 -0.002742258 -0.002181616 -0.001733347 0.002623201 0.002266822 -0.001744064 -0.000405023 0.000572956 -0.001316178 0.001289054 -0.000089153 0.000414146 0.001047119 0.000031739 0.001975067 0.000095455 0.000195053 -0.000686553 0.002959811 -0.001402544 0.000851424 -0.001993196 -0.001450114 0.000507968 0.003464348 0.001701422 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877785655756 -458.877827293949 -0.000041638193 -458.877827619080 -0.000000325131 -458.877827670116 -0.000000051036 -458.877827688303 -0.000000018187 -458.877827688412 -0.000000000109 -458.877827688528 -0.000000000117 -458.877827689 7 4.572914962057e+02 -1.672335118707e+03 4.626803048484e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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) PT7173.400S Fri Sep 30 02:45:09 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 -0.711617 0.311707 0.404779 0.343989 0.310510 0.366788 -0.705151 0.310459 -0.749830 0.429578 0.400115 0.309829 -0.741281 0.431884 -0.780994 0.443887 -0.744049 0.369398 -0.00000 -19.12980 -19.12377 -19.12318 -19.12318 -19.12211 -19.11335 -1.02680 -1.01509 -1.01305 -1.01021 -0.99986 -0.99281 -0.54519 -0.53208 -0.53163 -0.52832 -0.52734 -0.51797 -0.43141 -0.42280 -0.40086 -0.40030 -0.39221 -0.37413 -0.33143 -0.32378 -0.32367 -0.32038 -0.31986 -0.31561 0.00944 0.04880 0.05666 0.06085 0.08785 0.10282 0.11690 0.12193 0.12272 0.14510 0.14848 0.15733 0.16138 0.16706 0.17282 0.18174 0.19058 0.19941 0.21160 0.22036 0.23724 0.24088 0.24915 0.25843 0.27215 0.27450 0.27829 0.28370 0.28774 0.29172 0.33588 0.35395 0.36342 0.41859 0.44100 0.45915 0.49735 0.51241 0.51870 0.52366 0.54253 0.55638 0.58292 0.60138 0.62091 0.62710 0.63355 0.65105 0.90861 0.93972 0.95542 0.97831 0.99505 1.00066 1.00962 1.02473 1.03639 1.03863 1.04958 1.06770 1.07826 1.08554 1.08830 1.09491 1.09896 1.12208 1.21334 1.22728 1.24203 1.25525 1.29180 1.29676 1.30884 1.32255 1.33453 1.35119 1.37086 1.38652 1.39124 1.40713 1.42246 1.46036 1.48155 1.54816 1.57601 1.59810 1.60340 1.61838 1.65350 1.65983 1.69342 1.70963 1.73785 1.76203 1.81352 1.85118 2.01696 2.02541 2.02940 2.03435 2.05759 2.23132 2.28402 2.29740 2.30840 2.31206 2.37161 2.42588 2.56256 2.57346 2.57823 2.59302 2.60163 2.67500 2.69507 2.71474 2.75477 2.77030 2.77188 2.81952 3.06362 3.07571 3.08697 3.09306 3.09976 3.11701 3.12916 3.13634 3.15347 3.16222 3.17067 3.17694 3.29219 3.30804 3.31679 3.32738 3.33199 3.36835 3.67120 3.69169 3.70353 3.71305 3.73229 3.76588 3.89342 3.90264 3.90613 3.91280 3.93237 3.93688 4.98946 4.99321 5.00438 5.02782 5.03355 5.03426 5.35377 5.37371 5.39719 5.40555 5.44541 5.48920 5.64244 5.65247 5.65857 5.67519 5.67993 5.72488 49.86304 49.87735 49.88679 49.90923 49.92976 49.95518 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 -0.725022 0.319393 0.402061 0.344404 0.317231 0.373032 -0.724032 0.319062 -0.754419 0.421426 0.400059 0.319103 -0.739193 0.422769 -0.753909 0.428150 -0.741893 0.371777 -0.00000 1.26275530e+00 -1.97316582e+00 3.64363790e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2096 -5.0153 0.0926 5.9551 -26.3462 -39.0876 -47.7411 -4.2109 -0.2993 6.4677 11.3788 -1.3626 -10.0161 -4.2109 -0.2993 6.4677 32.6867 -51.1378 -0.3257 -1.4411 -3.7711 1.4680 6.6650 0.5858 0.0326 -16.7481 -459.8696 -440.8398 -433.3426 -2.8510 -5.4499 -44.2186 23.6279 -1.7052 5.0005 -156.2928 -99.0813 -135.5979 44.3535 2.9951 3.0428 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8778277 5.953E-9 6.914E-6 4.926199,-6.7507796,1.8245806,-0.3606947,-4.9359276,5.9932624 C01 [X(H12O6)] -2.2258778 0.7270329 0.0784422 -0.000014731 0.000009104 -0.000004811 -0.000004670 0.000006287 -0.000000834 0.000002437 -0.000003484 0.000004793 0.000002964 0.000008109 -0.000008366 0.000008158 -0.000001868 -0.000004960 -0.000000964 -0.000004865 0.000016773 0.000004167 0.000011917 -0.000006497 0.000004555 -0.000001451 -0.000002948 -0.000012250 0.000001096 -0.000000801 0.000004593 -0.000014076 0.000002750 0.000000306 -0.000002401 -0.000002462 0.000003615 -0.000006745 0.000008489 -0.000005554 -0.000006909 0.000010507 0.000014762 -0.000007897 -0.000000859 -0.000002322 -0.000006726 -0.000000117 -0.000000431 0.000013381 -0.000003773 -0.000005945 0.000005122 -0.000008581 0.000001311 0.000001405 0.000001697 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:-1.1033,-1.387,1.6262;-1.5228,-1.2079,2.4766;-1.4785,-.7222,1.0094;-2.7136,.7896,-.485;-.7273,-1.1107,-2.7445;1.0431,.8007,1.2848;.0701,2.3057,.8168;-.2704,2.7262,1.6159;1.9696,-.9342,-1.1029;1.8212,-.6166,-.1796;-.6815,1.7844,.4611;2.7012,-.4037,-1.441;-.3758,-.2932,-2.3709;.4813,-.5459,-1.9524;-1.8147,.5533,-.225;-1.3612,.2411,-1.0468;1.3935,-.0998,1.4474;.5834,-.6295,1.6019; Gaussian 16 GINC-CIBELES2-121 LAMSABHI Optimization 6Agua-solo CONF32 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:-1.1033,-1.387,1.6262;-1.5228,-1.2079,2.4766;-1.4785,-.7222,1.0094;-2.7136,.7896,-.485;-.7273,-1.1107,-2.7445;1.0431,.8007,1.2848;.0701,2.3057,.8168;-.2704,2.7262,1.6159;1.9696,-.9342,-1.1029;1.8212,-.6166,-.1796;-.6815,1.7844,.4611;2.7012,-.4037,-1.441;-.3758,-.2932,-2.3709;.4813,-.5459,-1.9524;-1.8147,.5533,-.225;-1.3612,.2411,-1.0468;1.3935,-.0998,1.4474;.5834,-.6295,1.6019; Optimization 6Agua-solo CONF32 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/CONF32/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 4 5 6 6 7 7 9 9 9 10 11 13 13 15 17 2 3 18 15 15 13 7 17 8 11 10 12 14 17 15 14 16 16 18 0.965 0.9815 1.8492 1.8066 0.9651 0.9651 1.8523 0.9798 0.965 0.9815 0.9876 0.965 1.7571 1.7598 1.8084 0.9867 1.7349 0.9891 0.9802 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 6 6 8 10 10 12 5 5 14 3 3 3 4 4 11 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 3 18 18 8 11 11 12 14 14 14 16 16 4 11 16 11 16 16 10 18 18 105.182 109.3944 93.6054 109.2787 93.5663 105.1519 105.3469 104.6946 110.5645 105.2892 110.458 104.3929 122.0226 96.0138 105.042 121.2788 106.2865 104.0494 101.7353 103.1335 100.8323 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 7 9 7 9 13 1 1 7 9 7 9 13 1 3 6 10 11 14 16 18 3 6 10 11 14 16 18 15 17 17 15 13 15 17 15 17 17 15 13 15 17 6 2 4 9 1 6 5 6 2 4 9 1 6 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 169.8427 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 170.7737 175.251 168.747 176.8683 172.6117 171.2773 173.9666 171.3717 176.9809 176.5555 177.2728 180.2787 171.2199 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2 2 2 18 18 18 2 2 3 3 6 6 6 8 8 8 8 8 11 11 10 10 12 12 12 12 14 14 5 5 5 14 14 14 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 15 15 15 15 15 15 17 17 17 17 13 13 13 13 17 17 17 17 15 15 15 15 15 15 4 11 16 4 11 16 6 10 6 10 3 4 16 3 4 16 10 18 10 18 5 16 5 16 6 18 6 18 3 4 11 3 4 11 -56.5623 77.0462 -177.7105 -165.9498 -32.3413 72.902 -76.2656 -179.1463 29.7725 -73.1082 32.4927 166.6229 -73.6621 -76.7683 57.3618 177.0768 178.0632 76.0045 72.1292 -29.9294 -123.4265 -7.484 124.1669 -119.8906 67.4748 172.9609 -49.1617 56.3245 67.2831 -64.661 165.9451 -44.7919 -176.7359 53.8702 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00082 0.00108 0.00145 0.00178 0.00233 0.00359 0.00367 0.00407 0.00589 0.00632 0.00682 0.00713 0.00925 0.01010 0.01060 0.01124 0.01163 0.01243 0.01280 0.01406 0.01538 0.01592 0.01763 0.01830 0.01841 0.01950 0.01977 0.02022 0.02141 0.04349 0.05559 0.05733 0.05952 0.06455 0.06555 0.42028 0.43140 0.43735 0.43764 0.44884 0.45345 0.46691 0.52621 0.52681 0.52682 0.52700 0.52704 Angle between quadratic step and forces= 59.86 degrees. 1 2 0.00062705 0.00000034 0.00000040 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 1.82353 1.85469 3.49454 3.41392 1.82370 1.82373 3.50030 1.85163 1.82357 1.85468 1.86637 1.82356 3.32042 3.32550 3.41744 1.86462 3.27848 1.86918 1.85224 1.83577 1.90929 1.63372 1.90727 1.63304 1.83525 1.83865 1.82727 1.92971 1.83764 1.92786 1.82200 2.12970 1.67576 1.83333 2.11671 1.85505 1.81600 1.77562 1.80002 1.75986 2.96431 2.98056 3.05871 2.94519 3.08693 3.01264 2.98935 3.03629 2.99100 3.08890 3.08147 3.09399 3.14646 2.98835 -0.98720 1.34471 -3.10163 -2.89637 -0.56446 1.27238 -1.33109 -3.12669 0.51963 -1.27598 0.56711 2.90812 -1.28565 -1.33986 1.00115 3.09057 3.10779 1.32653 1.25889 -0.52237 -2.15420 -0.13062 2.16712 -2.09249 1.17766 3.01874 -0.85803 0.98305 1.17431 -1.12855 2.89629 -0.78177 -3.08462 0.94021 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 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 0.00001 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 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-0.00010 0.00054 0.00003 0.00110 0.00071 0.00094 -0.00026 0.00035 -0.00073 -0.00002 -0.00032 0.00068 -0.00001 0.00025 -0.00001 0.00005 -0.00017 0.00030 -0.00041 -0.00002 0.00019 0.00014 -0.00047 0.00036 0.00021 0.00001 0.00015 -0.00032 -0.00061 -0.00124 -0.00159 0.00004 -0.00059 -0.00094 0.00102 0.00028 0.00090 0.00016 0.00036 0.00091 0.00007 0.00111 0.00166 0.00081 -0.00025 -0.00055 -0.00004 -0.00035 -0.00147 -0.00001 -0.00160 -0.00013 0.00059 0.00078 0.00016 0.00035 0.00112 -0.00023 0.00083 0.00030 -0.00105 0.00001 0.00000 -0.00004 0.00044 0.00017 0.00000 -0.00001 0.00054 -0.00003 -0.00000 0.00001 -0.00001 0.00000 -0.00054 -0.00002 0.00011 0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00058 -0.00003 -0.00068 -0.00024 -0.00002 -0.00003 -0.00010 0.00054 0.00003 0.00110 0.00071 0.00094 -0.00026 0.00035 -0.00073 -0.00002 -0.00032 0.00068 -0.00001 0.00025 -0.00001 0.00005 -0.00017 0.00030 -0.00041 -0.00002 0.00019 0.00014 -0.00047 0.00036 0.00021 0.00001 0.00015 -0.00032 -0.00061 -0.00124 -0.00159 0.00004 -0.00059 -0.00094 0.00102 0.00028 0.00090 0.00016 0.00036 0.00091 0.00007 0.00111 0.00166 0.00081 -0.00025 -0.00055 -0.00004 -0.00035 -0.00147 -0.00001 -0.00160 -0.00013 0.00059 0.00078 0.00016 0.00035 0.00112 -0.00023 0.00083 0.00030 -0.00105 0.00001 1.82353 1.85465 3.49498 3.41410 1.82371 1.82372 3.50083 1.85160 1.82357 1.85469 1.86637 1.82356 3.31989 3.32548 3.41756 1.86466 3.27849 1.86916 1.85222 1.83575 1.90871 1.63369 1.90659 1.63280 1.83522 1.83862 1.82716 1.93025 1.83767 1.92895 1.82271 2.13064 1.67550 1.83368 2.11599 1.85503 1.81568 1.77630 1.80001 1.76010 2.96431 2.98061 3.05854 2.94549 3.08652 3.01262 2.98954 3.03643 2.99053 3.08926 3.08168 3.09400 3.14661 2.98803 -0.98781 1.34347 -3.10322 -2.89633 -0.56505 1.27144 -1.33007 -3.12642 0.52052 -1.27582 0.56747 2.90903 -1.28558 -1.33875 1.00281 3.09138 3.10754 1.32598 1.25885 -0.52271 -2.15567 -0.13063 2.16553 -2.09261 1.17825 3.01952 -0.85788 0.98339 1.17543 -1.12878 2.89712 -0.78147 -3.08567 0.94022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.002379 0.000627 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.731257e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 293.4915970570 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) -0.0140540921 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.964970 0.000000 0.981459 1.546119 0.000000 3.433326 3.765474 2.458453 0.000000 4.395600 5.282270 3.848043 3.558320 0.000000 3.083835 3.469724 2.958639 4.152698 4.798240 0.000000 3.958382 4.199775 3.406398 3.426703 4.999094 1.852277 0.000000 4.196718 4.217403 3.703831 3.759408 5.826090 2.354237 0.964992 0.000000 4.134690 5.008407 4.049185 5.028393 3.162137 3.093411 4.217884 5.080117 0.000000 3.522410 4.311297 3.508970 4.757566 3.649382 2.181358 3.549495 4.332693 0.987643 0.000000 3.404913 3.704593 2.686763 2.452358 4.319633 2.149498 0.981454 1.545822 4.106654 3.526778 0.000000 4.984961 5.816978 4.855554 5.626517 3.735459 3.410275 4.400187 5.288788 0.964986 1.552777 4.455127 0.000000 4.207437 5.064599 3.581388 3.192805 0.965075 4.071109 4.137014 5.002212 2.742160 3.119814 3.525583 3.216358 0.000000 4.003142 4.906187 3.555882 3.760821 1.551510 3.550807 3.996164 4.899380 1.757092 2.223337 3.550614 2.282488 0.986717 0.000000 2.774544 3.238170 1.806570 0.965063 3.209253 3.241583 2.776497 3.239611 4.159811 3.819740 1.808433 4.773697 2.718782 3.076316 0.000000 3.140430 3.813110 2.273670 1.563687 2.260896 3.395622 3.128000 3.801988 3.532535 3.408162 2.262140 4.132177 1.734898 2.198752 0.989126 0.000000 2.814844 3.285176 2.971152 4.625271 4.805385 0.979840 2.817024 3.283768 2.744414 1.759779 2.971270 3.185168 4.212710 3.548164 3.676429 3.731711 0.000000 1.849232 2.352860 2.147367 4.151977 4.565198 1.535333 3.081449 3.462592 3.054517 2.169300 2.954332 3.714244 4.100753 3.556746 3.238456 3.399280 0.980162 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:1.3421,.0584,-1.9839;2.2968,.0938,-2.1199;1.2018,-.6631,-1.3335;.9699,-2.6767,.0578;-2.407,-1.8205,-.6667;.8427,1.4179,.7387;1.3593,.1377,1.9736;2.3154,.181,2.0965;-2.1311,1.2785,-.1015;-1.1868,1.5627,-.0477;1.214,-.6083,1.3526;-2.5581,1.6629,.6738;-1.9777,-1.4509,.1145;-2.0775,-.473,.0282;.7241,-1.7438,.0331;-.2646,-1.7169,.0481;.5348,1.9271,-.0398;.8414,1.3845,-.7963; 1.5206986 1.3259197 1.1673697 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= 3.42D-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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877827688525 -458.877827689 1 4.572915063028e+02 -1.672335124521e+03 4.626803005647e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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. 5470 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929633. 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= 2.49D+01 1.60D+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= 9.36D-01 1.73D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.00D-02 1.71D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.73D-05 9.09D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.78D-08 2.58D-05. 27 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 4.66D-11 9.21D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 3.08D-14 2.04D-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 64.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.396 0.061 65.162 -0.208 0.377 62.564 61.053 -0.069 60.390 -0.131 0.819 58.091 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1395.700S Fri Sep 30 02:48:14 2022 -19.12981 -19.12377 -19.12318 -19.12317 -19.12211 -19.11335 -1.02680 -1.01509 -1.01305 -1.01021 -0.99986 -0.99281 -0.54519 -0.53208 -0.53163 -0.52832 -0.52734 -0.51797 -0.43141 -0.42280 -0.40086 -0.40030 -0.39221 -0.37413 -0.33143 -0.32378 -0.32367 -0.32038 -0.31986 -0.31561 0.00944 0.04880 0.05666 0.06085 0.08785 0.10282 0.11690 0.12193 0.12272 0.14510 0.14848 0.15733 0.16138 0.16706 0.17282 0.18174 0.19058 0.19941 0.21160 0.22036 0.23724 0.24088 0.24915 0.25843 0.27215 0.27450 0.27829 0.28370 0.28774 0.29172 0.33588 0.35395 0.36342 0.41859 0.44100 0.45915 0.49735 0.51241 0.51870 0.52366 0.54253 0.55638 0.58292 0.60138 0.62091 0.62710 0.63355 0.65105 0.90861 0.93972 0.95542 0.97831 0.99505 1.00066 1.00962 1.02473 1.03639 1.03863 1.04958 1.06770 1.07826 1.08554 1.08830 1.09491 1.09896 1.12208 1.21334 1.22728 1.24203 1.25525 1.29180 1.29676 1.30884 1.32255 1.33453 1.35119 1.37085 1.38652 1.39124 1.40713 1.42246 1.46036 1.48155 1.54816 1.57601 1.59810 1.60340 1.61838 1.65350 1.65983 1.69342 1.70963 1.73785 1.76203 1.81352 1.85118 2.01696 2.02541 2.02940 2.03435 2.05759 2.23132 2.28402 2.29740 2.30840 2.31206 2.37161 2.42588 2.56256 2.57346 2.57823 2.59302 2.60163 2.67500 2.69507 2.71474 2.75477 2.77030 2.77188 2.81952 3.06362 3.07571 3.08697 3.09306 3.09976 3.11701 3.12916 3.13634 3.15347 3.16222 3.17067 3.17694 3.29219 3.30804 3.31679 3.32738 3.33199 3.36835 3.67120 3.69169 3.70353 3.71305 3.73229 3.76588 3.89342 3.90264 3.90613 3.91280 3.93237 3.93688 4.98946 4.99321 5.00438 5.02782 5.03355 5.03426 5.35377 5.37371 5.39719 5.40555 5.44541 5.48920 5.64244 5.65247 5.65857 5.67519 5.67993 5.72488 49.86304 49.87735 49.88679 49.90923 49.92976 49.95518 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 -0.725022 0.319393 0.402061 0.344405 0.317231 0.373033 -0.724032 0.319062 -0.754419 0.421426 0.400059 0.319103 -0.739194 0.422769 -0.753909 0.428150 -0.741893 0.371777 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.003568 -0.004912 -0.013890 0.000807 0.018646 0.002917 0.00000 1.26275493e+00 -1.97316604e+00 3.64362586e-02 6.53962195e+01 6.11649461e-02 6.51624775e+01 -2.08232930e-01 3.77372934e-01 6.25641374e+01 -11.6503 -3.6639 -0.0012 -0.0008 0.0001 12.4536 37.1422 47.2480 48.2020 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 37.0528 47.2214 48.1238 61.9216 87.6711 181.1886 190.1410 193.7237 196.1943 220.4463 241.5633 245.3630 250.6387 260.1718 266.7887 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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:-1.1033,-1.387,1.6262;-1.5228,-1.2079,2.4766;-1.4785,-.7222,1.0094;-2.7136,.7896,-.485;-.7273,-1.1107,-2.7445;1.0431,.8007,1.2848;.0701,2.3057,.8168;-.2704,2.7262,1.6159;1.9696,-.9342,-1.1029;1.8212,-.6166,-.1796;-.6815,1.7844,.4611;2.7012,-.4037,-1.441;-.3758,-.2932,-2.3709;.4813,-.5459,-1.9524;-1.8147,.5533,-.225;-1.3612,.2411,-1.0468;1.3935,-.0998,1.4474;.5834,-.6295,1.6019; 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 CONF32 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 30 293.4915970570 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) -0.0140540921 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964970 0.000000 0.981459 1.546119 0.000000 3.433326 3.765474 2.458453 0.000000 4.395600 5.282270 3.848043 3.558320 0.000000 3.083835 3.469724 2.958639 4.152698 4.798240 0.000000 3.958382 4.199775 3.406398 3.426703 4.999094 1.852277 0.000000 4.196718 4.217403 3.703831 3.759408 5.826090 2.354237 0.964992 0.000000 4.134690 5.008407 4.049185 5.028393 3.162137 3.093411 4.217884 5.080117 0.000000 3.522410 4.311297 3.508970 4.757566 3.649382 2.181358 3.549495 4.332693 0.987643 0.000000 3.404913 3.704593 2.686763 2.452358 4.319633 2.149498 0.981454 1.545822 4.106654 3.526778 0.000000 4.984961 5.816978 4.855554 5.626517 3.735459 3.410275 4.400187 5.288788 0.964986 1.552777 4.455127 0.000000 4.207437 5.064599 3.581388 3.192805 0.965075 4.071109 4.137014 5.002212 2.742160 3.119814 3.525583 3.216358 0.000000 4.003142 4.906187 3.555882 3.760821 1.551510 3.550807 3.996164 4.899380 1.757092 2.223337 3.550614 2.282488 0.986717 0.000000 2.774544 3.238170 1.806570 0.965063 3.209253 3.241583 2.776497 3.239611 4.159811 3.819740 1.808433 4.773697 2.718782 3.076316 0.000000 3.140430 3.813110 2.273670 1.563687 2.260896 3.395622 3.128000 3.801988 3.532535 3.408162 2.262140 4.132177 1.734898 2.198752 0.989126 0.000000 2.814844 3.285176 2.971152 4.625271 4.805385 0.979840 2.817024 3.283768 2.744414 1.759779 2.971270 3.185168 4.212710 3.548164 3.676429 3.731711 0.000000 1.849232 2.352860 2.147367 4.151977 4.565198 1.535333 3.081449 3.462592 3.054517 2.169300 2.954332 3.714244 4.100753 3.556746 3.238456 3.399280 0.980162 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:1.3421,.0584,-1.9839;2.2968,.0938,-2.1199;1.2018,-.6631,-1.3335;.9699,-2.6767,.0578;-2.407,-1.8205,-.6667;.8427,1.4179,.7387;1.3593,.1377,1.9736;2.3154,.181,2.0965;-2.1311,1.2785,-.1015;-1.1868,1.5627,-.0477;1.214,-.6083,1.3526;-2.5581,1.6629,.6738;-1.9777,-1.4509,.1145;-2.0775,-.473,.0282;.7241,-1.7438,.0331;-.2646,-1.7169,.0481;.5348,1.9271,-.0398;.8414,1.3845,-.7963; 1.5206986 1.3259197 1.1673697 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= 3.42D-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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877827688529 -458.877827689 1 4.572914914913e+02 -1.672335120625e+03 4.626803114801e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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. PT46.200S Fri Sep 30 02:48:20 2022 -19.12980 -19.12377 -19.12318 -19.12318 -19.12211 -19.11335 -1.02680 -1.01509 -1.01305 -1.01021 -0.99986 -0.99281 -0.54519 -0.53208 -0.53163 -0.52832 -0.52734 -0.51797 -0.43141 -0.42280 -0.40086 -0.40030 -0.39221 -0.37413 -0.33143 -0.32378 -0.32367 -0.32038 -0.31986 -0.31561 0.00944 0.04880 0.05666 0.06085 0.08785 0.10282 0.11690 0.12193 0.12272 0.14510 0.14848 0.15733 0.16138 0.16706 0.17282 0.18174 0.19058 0.19941 0.21160 0.22036 0.23724 0.24088 0.24915 0.25843 0.27215 0.27450 0.27829 0.28370 0.28774 0.29172 0.33588 0.35395 0.36342 0.41859 0.44100 0.45915 0.49735 0.51241 0.51870 0.52366 0.54253 0.55638 0.58292 0.60138 0.62091 0.62710 0.63355 0.65105 0.90861 0.93972 0.95542 0.97831 0.99505 1.00066 1.00962 1.02473 1.03639 1.03863 1.04958 1.06770 1.07826 1.08554 1.08830 1.09491 1.09896 1.12208 1.21334 1.22728 1.24203 1.25525 1.29180 1.29676 1.30884 1.32255 1.33453 1.35119 1.37086 1.38652 1.39124 1.40713 1.42246 1.46036 1.48155 1.54816 1.57601 1.59810 1.60340 1.61838 1.65350 1.65983 1.69342 1.70963 1.73785 1.76203 1.81352 1.85118 2.01696 2.02541 2.02940 2.03435 2.05759 2.23132 2.28402 2.29740 2.30840 2.31206 2.37161 2.42588 2.56256 2.57346 2.57823 2.59302 2.60163 2.67500 2.69507 2.71474 2.75477 2.77030 2.77188 2.81952 3.06362 3.07571 3.08697 3.09306 3.09976 3.11701 3.12916 3.13634 3.15347 3.16222 3.17067 3.17694 3.29219 3.30804 3.31679 3.32738 3.33199 3.36835 3.67120 3.69169 3.70353 3.71305 3.73229 3.76588 3.89342 3.90264 3.90613 3.91280 3.93237 3.93688 4.98946 4.99321 5.00438 5.02782 5.03355 5.03426 5.35377 5.37371 5.39719 5.40555 5.44541 5.48920 5.64244 5.65247 5.65857 5.67519 5.67993 5.72488 49.86304 49.87735 49.88679 49.90923 49.92976 49.95518 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 -0.725021 0.319392 0.402061 0.344404 0.317231 0.373032 -0.724033 0.319062 -0.754419 0.421426 0.400059 0.319103 -0.739193 0.422769 -0.753908 0.428150 -0.741893 0.371777 -0.00000 3.2096 -5.0153 0.0926 5.9551 -26.3462 -39.0876 -47.7411 -4.2109 -0.2993 6.4677 11.3788 -1.3626 -10.0161 -4.2109 -0.2993 6.4677 32.6867 -51.1378 -0.3256 -1.4411 -3.7711 1.4680 6.6650 0.5858 0.0326 -16.7481 -459.8697 -440.8399 -433.3426 -2.8510 -5.4499 -44.2186 23.6279 -1.7052 5.0005 -156.2928 -99.0813 -135.5979 44.3535 2.9951 3.0428 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-121 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF32 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8778277 RMSD=5.776e-09 Dipole=-2.2258778,0.727033,0.0784425 Quadrupole=4.9261992,-6.7507796,1.8245804,-0.3606947,-4.9359276,5.9932615 PG=C01 [X(H12O6)] 0 -1.1033300458 -1.3870468283 1.6262258427 0 -1.5228234538 -1.2079244168 2.4765834524 0 -1.4785039397 -0.7221719398 1.0094217301 0 -2.7135508745 0.7895567876 -0.4850096313 0 -0.7272755539 -1.110685054 -2.7445296486 0 1.0431207675 0.8006946002 1.2847917119 0 0.0701048785 2.3057414035 0.8168122216 0 -0.2704058983 2.7261721463 1.6158739796 0 1.9695609659 -0.9342334769 -1.1028693153 0 1.8212004502 -0.6165579761 -0.1795546698 0 -0.6814671016 1.7843651604 0.4610610055 0 2.7012354849 -0.4036726987 -1.4410353238 0 -0.3758019993 -0.2932391054 -2.3708750082 0 0.4813158052 -0.5458824818 -1.9523889948 0 -1.8146999829 0.5533026431 -0.2250146755 0 -1.3612383868 0.2411086059 -1.0467675957 0 1.3935314106 -0.0997873276 1.4473656992 0 0.5834252766 -0.6294681588 1.6019082274 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:-1.1033,-1.387,1.6262;-1.5228,-1.2079,2.4766;-1.4785,-.7222,1.0094;-2.7136,.7896,-.485;-.7273,-1.1107,-2.7445;1.0431,.8007,1.2848;.0701,2.3057,.8168;-.2704,2.7262,1.6159;1.9696,-.9342,-1.1029;1.8212,-.6166,-.1796;-.6815,1.7844,.4611;2.7012,-.4037,-1.441;-.3758,-.2932,-2.3709;.4813,-.5459,-1.9524;-1.8147,.5533,-.225;-1.3612,.2411,-1.0468;1.3935,-.0998,1.4474;.5834,-.6295,1.6019; 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 CONF32 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 30 293.4915970570 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) -0.0140540921 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964970 0.000000 0.981459 1.546119 0.000000 3.433326 3.765474 2.458453 0.000000 4.395600 5.282270 3.848043 3.558320 0.000000 3.083835 3.469724 2.958639 4.152698 4.798240 0.000000 3.958382 4.199775 3.406398 3.426703 4.999094 1.852277 0.000000 4.196718 4.217403 3.703831 3.759408 5.826090 2.354237 0.964992 0.000000 4.134690 5.008407 4.049185 5.028393 3.162137 3.093411 4.217884 5.080117 0.000000 3.522410 4.311297 3.508970 4.757566 3.649382 2.181358 3.549495 4.332693 0.987643 0.000000 3.404913 3.704593 2.686763 2.452358 4.319633 2.149498 0.981454 1.545822 4.106654 3.526778 0.000000 4.984961 5.816978 4.855554 5.626517 3.735459 3.410275 4.400187 5.288788 0.964986 1.552777 4.455127 0.000000 4.207437 5.064599 3.581388 3.192805 0.965075 4.071109 4.137014 5.002212 2.742160 3.119814 3.525583 3.216358 0.000000 4.003142 4.906187 3.555882 3.760821 1.551510 3.550807 3.996164 4.899380 1.757092 2.223337 3.550614 2.282488 0.986717 0.000000 2.774544 3.238170 1.806570 0.965063 3.209253 3.241583 2.776497 3.239611 4.159811 3.819740 1.808433 4.773697 2.718782 3.076316 0.000000 3.140430 3.813110 2.273670 1.563687 2.260896 3.395622 3.128000 3.801988 3.532535 3.408162 2.262140 4.132177 1.734898 2.198752 0.989126 0.000000 2.814844 3.285176 2.971152 4.625271 4.805385 0.979840 2.817024 3.283768 2.744414 1.759779 2.971270 3.185168 4.212710 3.548164 3.676429 3.731711 0.000000 1.849232 2.352860 2.147367 4.151977 4.565198 1.535333 3.081449 3.462592 3.054517 2.169300 2.954332 3.714244 4.100753 3.556746 3.238456 3.399280 0.980162 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:1.3421,.0584,-1.9839;2.2968,.0938,-2.1199;1.2018,-.6631,-1.3335;.9699,-2.6767,.0578;-2.407,-1.8205,-.6667;.8427,1.4179,.7387;1.3593,.1377,1.9736;2.3154,.181,2.0965;-2.1311,1.2785,-.1015;-1.1868,1.5627,-.0477;1.214,-.6083,1.3526;-2.5581,1.6629,.6738;-1.9777,-1.4509,.1145;-2.0775,-.473,.0282;.7241,-1.7438,.0331;-.2646,-1.7169,.0481;.5348,1.9271,-.0398;.8414,1.3845,-.7963; 1.5206986 1.3259197 1.1673697 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= 3.42D-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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877827688529 -458.877827689 1 4.572914914913e+02 -1.672335120625e+03 4.626803114801e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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 7.9322 156.30 0.0602 0.000 29 31 -0.12030 30 31 0.68214 30 33 0.10477 -458.586324688 2 Singlet-A 7.9714 155.54 0.0204 0.000 28 31 0.66517 28 32 0.10357 29 31 -0.11014 29 34 -0.10106 3 Singlet-A 8.0113 154.76 0.0124 0.000 26 32 0.10531 28 31 0.11825 29 31 0.66347 30 31 0.11160 4 Singlet-A 8.0843 153.36 0.0683 0.000 27 31 0.67948 5 Singlet-A 8.1344 152.42 0.1198 0.000 26 31 0.66957 26 32 -0.10881 29 32 0.10101 6 Singlet-A 8.2881 149.59 0.1870 0.000 25 31 0.67588 7 Singlet-A 9.0504 136.99 0.0246 0.000 26 31 -0.15666 26 32 -0.21201 26 33 0.13838 29 32 0.22772 30 32 0.53112 30 33 -0.17242 8 Singlet-A 9.1063 136.15 0.0152 0.000 26 34 -0.10711 28 31 -0.13122 28 32 0.45080 28 34 0.14404 29 32 -0.30654 29 34 -0.29877 9 Singlet-A 9.1154 136.02 0.0169 0.000 26 32 0.19267 27 32 -0.11795 28 31 -0.10634 28 32 0.28403 28 33 0.13704 28 34 -0.27692 29 31 -0.11468 29 32 0.38311 29 33 0.13634 29 34 -0.12805 30 32 -0.12015 10 Singlet-A 9.1756 135.12 0.0205 0.000 26 32 0.47303 27 32 0.25451 27 33 0.10395 29 32 -0.15759 29 33 0.10010 30 32 0.28580 11 Singlet-A 9.2010 134.75 0.0280 0.000 26 32 -0.14183 26 33 0.13656 27 31 0.12674 27 32 0.50923 27 33 0.16144 27 35 -0.10926 28 32 0.12815 29 32 0.12007 30 32 -0.25402 12 Singlet-A 9.2828 133.56 0.0242 0.000 30 31 -0.10156 30 32 0.15955 30 33 0.65795 13 Singlet-A 9.3579 132.49 0.0238 0.000 25 32 -0.14815 25 33 0.15695 25 35 0.11717 27 33 0.31654 28 32 -0.24017 28 33 0.42063 29 34 -0.19743 14 Singlet-A 9.3889 132.05 0.0014 0.000 30 34 0.68912 15 Singlet-A 9.3924 132.00 0.0421 0.000 24 31 0.21049 26 32 -0.15715 26 33 0.16396 27 33 -0.22190 28 32 -0.18398 28 33 0.15815 28 34 -0.22671 29 32 -0.18606 29 33 0.42057 16 Singlet-A 9.4380 131.37 0.0055 0.000 24 31 0.23889 25 32 0.24013 25 33 0.18582 26 32 0.12005 26 33 0.33995 27 32 -0.20507 28 32 0.14674 29 32 -0.12126 29 33 -0.14168 29 34 0.24919 17 Singlet-A 9.4518 131.18 0.0073 0.000 24 31 0.33717 25 32 -0.14615 26 32 0.23590 26 33 0.16107 27 33 -0.23329 27 34 -0.10277 28 32 -0.13731 28 34 0.20048 29 32 0.19723 29 33 -0.17255 29 34 -0.21898 18 Singlet-A 9.4761 130.84 0.0193 0.000 24 31 -0.18736 25 32 0.36191 25 33 0.17343 27 32 0.22219 27 33 -0.35033 28 33 0.28437 29 33 -0.11961 19 Singlet-A 9.5116 130.35 0.0256 0.000 24 31 0.26321 25 32 0.12552 25 33 0.20148 26 33 -0.24064 27 33 0.11432 28 34 0.31107 29 32 0.20324 29 33 0.31972 20 Singlet-A 9.5342 130.04 0.0134 0.000 25 32 0.42573 25 33 -0.38359 25 35 -0.11851 27 33 0.21649 28 32 -0.13622 29 34 -0.19879 PT1372.400S Fri Sep 30 02:51:21 2022 -19.12980 -19.12377 -19.12318 -19.12318 -19.12211 -19.11335 -1.02680 -1.01509 -1.01305 -1.01021 -0.99986 -0.99281 -0.54519 -0.53208 -0.53163 -0.52832 -0.52734 -0.51797 -0.43141 -0.42280 -0.40086 -0.40030 -0.39221 -0.37413 -0.33143 -0.32378 -0.32367 -0.32038 -0.31986 -0.31561 0.00944 0.04880 0.05666 0.06085 0.08785 0.10282 0.11690 0.12193 0.12272 0.14510 0.14848 0.15733 0.16138 0.16706 0.17282 0.18174 0.19058 0.19941 0.21160 0.22036 0.23724 0.24088 0.24915 0.25843 0.27215 0.27450 0.27829 0.28370 0.28774 0.29172 0.33588 0.35395 0.36342 0.41859 0.44100 0.45915 0.49735 0.51241 0.51870 0.52366 0.54253 0.55638 0.58292 0.60138 0.62091 0.62710 0.63355 0.65105 0.90861 0.93972 0.95542 0.97831 0.99505 1.00066 1.00962 1.02473 1.03639 1.03863 1.04958 1.06770 1.07826 1.08554 1.08830 1.09491 1.09896 1.12208 1.21334 1.22728 1.24203 1.25525 1.29180 1.29676 1.30884 1.32255 1.33453 1.35119 1.37086 1.38652 1.39124 1.40713 1.42246 1.46036 1.48155 1.54816 1.57601 1.59810 1.60340 1.61838 1.65350 1.65983 1.69342 1.70963 1.73785 1.76203 1.81352 1.85118 2.01696 2.02541 2.02940 2.03435 2.05759 2.23132 2.28402 2.29740 2.30840 2.31206 2.37161 2.42588 2.56256 2.57346 2.57823 2.59302 2.60163 2.67500 2.69507 2.71474 2.75477 2.77030 2.77188 2.81952 3.06362 3.07571 3.08697 3.09306 3.09976 3.11701 3.12916 3.13634 3.15347 3.16222 3.17067 3.17694 3.29219 3.30804 3.31679 3.32738 3.33199 3.36835 3.67120 3.69169 3.70353 3.71305 3.73229 3.76588 3.89342 3.90264 3.90613 3.91280 3.93237 3.93688 4.98946 4.99321 5.00438 5.02782 5.03355 5.03426 5.35377 5.37371 5.39719 5.40555 5.44541 5.48920 5.64244 5.65247 5.65857 5.67519 5.67993 5.72488 49.86304 49.87735 49.88679 49.90923 49.92976 49.95518 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 -0.725021 0.319392 0.402061 0.344404 0.317231 0.373032 -0.724033 0.319062 -0.754419 0.421426 0.400059 0.319103 -0.739193 0.422769 -0.753908 0.428150 -0.741893 0.371777 -0.00000 3.2096 -5.0153 0.0926 5.9551 -26.3462 -39.0876 -47.7411 -4.2109 -0.2993 6.4677 11.3788 -1.3626 -10.0161 -4.2109 -0.2993 6.4677 32.6867 -51.1378 -0.3256 -1.4411 -3.7711 1.4680 6.6650 0.5858 0.0326 -16.7481 -459.8697 -440.8399 -433.3426 -2.8510 -5.4499 -44.2186 23.6279 -1.7052 5.0005 -156.2928 -99.0813 -135.5979 44.3535 2.9951 3.0428 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-121 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF32 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8778277 RMSD=5.776e-09 PG=C01 [X(H12O6)] 0 -1.1033300458 -1.3870468283 1.6262258427 0 -1.5228234538 -1.2079244168 2.4765834524 0 -1.4785039397 -0.7221719398 1.0094217301 0 -2.7135508745 0.7895567876 -0.4850096313 0 -0.7272755539 -1.110685054 -2.7445296486 0 1.0431207675 0.8006946002 1.2847917119 0 0.0701048785 2.3057414035 0.8168122216 0 -0.2704058983 2.7261721463 1.6158739796 0 1.9695609659 -0.9342334769 -1.1028693153 0 1.8212004502 -0.6165579761 -0.1795546698 0 -0.6814671016 1.7843651604 0.4610610055 0 2.7012354849 -0.4036726987 -1.4410353238 0 -0.3758019993 -0.2932391054 -2.3708750082 0 0.4813158052 -0.5458824818 -1.9523889948 0 -1.8146999829 0.5533026431 -0.2250146755 0 -1.3612383868 0.2411086059 -1.0467675957 0 1.3935314106 -0.0997873276 1.4473656992 0 0.5834252766 -0.6294681588 1.6019082274 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:-1.1033,-1.387,1.6262;-1.5228,-1.2079,2.4766;-1.4785,-.7222,1.0094;-2.7136,.7896,-.485;-.7273,-1.1107,-2.7445;1.0431,.8007,1.2848;.0701,2.3057,.8168;-.2704,2.7262,1.6159;1.9696,-.9342,-1.1029;1.8212,-.6166,-.1796;-.6815,1.7844,.4611;2.7012,-.4037,-1.441;-.3758,-.2932,-2.3709;.4813,-.5459,-1.9524;-1.8147,.5533,-.225;-1.3612,.2411,-1.0468;1.3935,-.0998,1.4474;.5834,-.6295,1.6019; 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 CONF32 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 30 293.4915970570 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) -0.0140540921 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964970 0.000000 0.981459 1.546119 0.000000 3.433326 3.765474 2.458453 0.000000 4.395600 5.282270 3.848043 3.558320 0.000000 3.083835 3.469724 2.958639 4.152698 4.798240 0.000000 3.958382 4.199775 3.406398 3.426703 4.999094 1.852277 0.000000 4.196718 4.217403 3.703831 3.759408 5.826090 2.354237 0.964992 0.000000 4.134690 5.008407 4.049185 5.028393 3.162137 3.093411 4.217884 5.080117 0.000000 3.522410 4.311297 3.508970 4.757566 3.649382 2.181358 3.549495 4.332693 0.987643 0.000000 3.404913 3.704593 2.686763 2.452358 4.319633 2.149498 0.981454 1.545822 4.106654 3.526778 0.000000 4.984961 5.816978 4.855554 5.626517 3.735459 3.410275 4.400187 5.288788 0.964986 1.552777 4.455127 0.000000 4.207437 5.064599 3.581388 3.192805 0.965075 4.071109 4.137014 5.002212 2.742160 3.119814 3.525583 3.216358 0.000000 4.003142 4.906187 3.555882 3.760821 1.551510 3.550807 3.996164 4.899380 1.757092 2.223337 3.550614 2.282488 0.986717 0.000000 2.774544 3.238170 1.806570 0.965063 3.209253 3.241583 2.776497 3.239611 4.159811 3.819740 1.808433 4.773697 2.718782 3.076316 0.000000 3.140430 3.813110 2.273670 1.563687 2.260896 3.395622 3.128000 3.801988 3.532535 3.408162 2.262140 4.132177 1.734898 2.198752 0.989126 0.000000 2.814844 3.285176 2.971152 4.625271 4.805385 0.979840 2.817024 3.283768 2.744414 1.759779 2.971270 3.185168 4.212710 3.548164 3.676429 3.731711 0.000000 1.849232 2.352860 2.147367 4.151977 4.565198 1.535333 3.081449 3.462592 3.054517 2.169300 2.954332 3.714244 4.100753 3.556746 3.238456 3.399280 0.980162 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:1.3421,.0584,-1.9839;2.2968,.0938,-2.1199;1.2018,-.6631,-1.3335;.9699,-2.6767,.0578;-2.407,-1.8205,-.6667;.8427,1.4179,.7387;1.3593,.1377,1.9736;2.3154,.181,2.0965;-2.1311,1.2785,-.1015;-1.1868,1.5627,-.0477;1.214,-.6083,1.3526;-2.5581,1.6629,.6738;-1.9777,-1.4509,.1145;-2.0775,-.473,.0282;.7241,-1.7438,.0331;-.2646,-1.7169,.0481;.5348,1.9271,-.0398;.8414,1.3845,-.7963; 1.5206986 1.3259197 1.1673697 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= 2.13D-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= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.882570036402 -458.894212738237 -0.011642701836 -458.894267753856 -0.000055015619 -458.894278388903 -0.000010635047 -458.894284399454 -0.000006010551 -458.894284438947 -0.000000039493 -458.894284451170 -0.000000012224 -458.894284451352 -0.000000000182 -458.894284451 8 4.572513970079e+02 -1.672432277158e+03 4.628011057341e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284946 LenY= 1415141621 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. PT443.400S Fri Sep 30 02:52:18 2022 -19.12950 -19.12353 -19.12301 -19.12300 -19.12186 -19.11314 -1.02584 -1.01405 -1.01199 -1.00906 -0.99880 -0.99165 -0.54412 -0.53093 -0.53046 -0.52717 -0.52627 -0.51685 -0.43143 -0.42291 -0.40112 -0.40059 -0.39241 -0.37444 -0.33167 -0.32407 -0.32389 -0.32063 -0.32010 -0.31583 0.00827 0.04697 0.05499 0.05940 0.08589 0.10159 0.11554 0.12089 0.12195 0.14392 0.14758 0.15611 0.15982 0.16537 0.17112 0.17925 0.18826 0.19703 0.20857 0.21800 0.23237 0.23879 0.24567 0.25253 0.26472 0.27118 0.27621 0.27994 0.28504 0.28855 0.32297 0.34176 0.35139 0.40053 0.42712 0.43978 0.47635 0.48821 0.49336 0.50269 0.51706 0.52090 0.54426 0.55202 0.55934 0.56746 0.57788 0.59363 0.61185 0.62312 0.63490 0.65105 0.67180 0.68000 0.69586 0.70344 0.73306 0.74720 0.77044 0.77784 0.78223 0.81057 0.82441 0.83583 0.84568 0.85562 0.86325 0.88349 0.88913 0.90095 0.91519 0.92645 0.93139 0.94320 0.95330 0.96588 0.97965 0.98585 1.00511 1.02047 1.03401 1.04140 1.04897 1.06259 1.07051 1.07576 1.08449 1.09274 1.09842 1.12426 1.12899 1.13971 1.14375 1.18116 1.19813 1.21019 1.22300 1.22675 1.24407 1.26185 1.28534 1.30027 1.31001 1.33483 1.35476 1.35749 1.37481 1.39496 1.43749 1.45498 1.47697 1.48703 1.50787 1.53422 1.54954 1.56393 1.57038 1.58150 1.59693 1.60788 1.60973 1.64757 1.66334 1.73696 1.75822 1.80899 1.83176 1.85810 1.89009 2.00996 2.04359 2.11774 2.17392 2.21023 2.22351 2.23718 2.28450 2.31356 2.68820 2.69125 2.71975 2.73054 2.75399 2.75498 2.77187 2.78311 2.83844 2.86273 2.88528 2.96427 3.09514 3.10085 3.12540 3.14392 3.15887 3.19331 3.21249 3.21591 3.22252 3.26928 3.27643 3.28662 3.29887 3.31213 3.32748 3.36763 3.40284 3.41686 3.43566 3.45010 3.47121 3.47436 3.48536 3.50266 3.51428 3.53731 3.55076 3.56229 3.58575 3.63212 3.77243 3.77290 3.82979 3.84732 3.90362 3.95836 4.01223 4.01933 4.02141 4.02395 4.04618 4.11204 4.14788 4.15853 4.17034 4.21596 4.23028 4.27082 4.29899 4.30089 4.33816 4.34831 4.36582 4.39159 4.63016 4.63099 4.64078 4.65081 4.65469 4.76336 4.83589 4.84359 4.85368 4.86437 4.88084 4.89401 5.00976 5.02520 5.03407 5.05453 5.07476 5.13192 5.14606 5.15514 5.16081 5.19983 5.21330 5.25013 5.26597 5.27417 5.29082 5.29531 5.30094 5.30425 5.32738 5.35490 5.37971 5.39399 5.39602 5.41478 5.42229 5.44085 5.44350 5.45925 5.47109 5.56698 5.56906 5.58077 5.58421 5.59043 5.60599 5.60679 5.61848 5.67650 5.69480 5.69921 5.72645 5.74555 5.77114 5.79018 5.82503 5.87340 5.88418 5.94212 6.92318 6.93284 6.95337 6.97274 6.98715 6.98931 7.00760 7.01245 7.04869 7.06322 7.08384 7.14376 14.35213 14.35465 14.37543 14.37949 14.38340 14.38475 14.38879 14.40182 14.40619 14.40766 14.41730 14.44217 14.45062 14.45727 14.46644 14.47039 14.48335 14.48737 14.66417 14.66483 14.67488 14.67908 14.68642 14.69400 15.05660 15.06043 15.06221 15.06954 15.07516 15.08658 49.99771 50.00375 50.00649 50.01658 50.05495 50.06894 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 -0.767298 0.290612 0.464636 0.302396 0.295886 0.409509 -0.764969 0.290316 -0.813666 0.502953 0.462513 0.298280 -0.793305 0.494744 -0.757800 0.488756 -0.813802 0.410240 -0.00000 3.0145 -4.8223 0.0902 5.6877 -26.5730 -38.6449 -46.9497 -4.0187 -0.2757 6.2042 10.8162 -1.2557 -9.5605 -4.0187 -0.2757 6.2042 31.2604 -49.6555 -0.3496 -1.4910 -3.6256 1.3539 6.3419 1.2342 0.1226 -16.1736 -460.5855 -436.3436 -425.7848 -3.1570 -5.0808 -42.2718 22.6874 -1.6967 4.8266 -155.5111 -99.2796 -135.0731 43.0603 2.8516 3.9733 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-121 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF32 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8942845 RMSD=8.318e-09 Dipole=-2.1279623,0.6902839,0.0516325 Quadrupole=4.7293082,-6.4481189,1.7188106,-0.3284558,-4.6835089,5.7257363 PG=C01 [X(H12O6)] 0 -1.1033300458 -1.3870468283 1.6262258427 0 -1.5228234538 -1.2079244168 2.4765834524 0 -1.4785039397 -0.7221719398 1.0094217301 0 -2.7135508745 0.7895567876 -0.4850096313 0 -0.7272755539 -1.110685054 -2.7445296486 0 1.0431207675 0.8006946002 1.2847917119 0 0.0701048785 2.3057414035 0.8168122216 0 -0.2704058983 2.7261721463 1.6158739796 0 1.9695609659 -0.9342334769 -1.1028693153 0 1.8212004502 -0.6165579761 -0.1795546698 0 -0.6814671016 1.7843651604 0.4610610055 0 2.7012354849 -0.4036726987 -1.4410353238 0 -0.3758019993 -0.2932391054 -2.3708750082 0 0.4813158052 -0.5458824818 -1.9523889948 0 -1.8146999829 0.5533026431 -0.2250146755 0 -1.3612383868 0.2411086059 -1.0467675957 0 1.3935314106 -0.0997873276 1.4473656992 0 0.5834252766 -0.6294681588 1.6019082274