Gaussian 16 GINC-CIBELES2-109 LAMSABHI Optimization 6Agua-solo CONF18 gas 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 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:-1.2614,-.9927,-.7421;-1.6011,-.0584,-.7823;-2.0316,-1.5631,-.754;-1.1253,2.3527,2.2627;-.2478,-.7201,1.0569;.2425,-1.453,-1.5307;-2.1091,1.4923,-.6533;-1.8392,2.0749,-1.3653;2.6332,-.7411,.236;2.1891,-1.0644,-.5761;-1.6381,1.8265,.1557;3.1231,-1.4913,.5763;.3445,-.2624,1.6674;1.231,-.3679,1.2629;-.6681,2.1675,1.4409;-.1968,1.3051,1.5851;1.1452,-1.633,-1.862;1.2341,-1.1248,-2.6694; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212849/Gau-22342.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212849/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF18 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF18 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 5 6 7 7 9 9 9 10 11 13 13 15 17 2 3 6 7 15 13 17 8 11 10 12 14 17 15 14 16 16 18 0.9949 0.9584 1.7594 1.6369 0.9585 0.966 0.9782 0.9587 0.994 0.9805 0.9584 1.7776 1.7512 1.6459 0.9802 1.6604 0.9932 0.9581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 2 2 8 10 10 12 5 5 14 4 4 11 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 6 6 8 11 11 12 14 14 14 16 16 11 16 16 10 18 18 106.5052 121.2911 121.7098 115.4553 103.623 105.467 105.5137 100.9728 111.2522 104.0468 102.4797 112.0887 115.3714 105.6422 102.3065 103.9842 105.8642 113.0327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 9 7 9 13 1 1 9 7 9 13 2 6 10 11 14 16 2 6 10 11 14 16 7 17 17 15 13 15 7 17 17 15 13 15 13 14 4 5 6 2 13 14 4 5 6 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.384 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 171.5961 171.8043 171.0382 167.1764 169.8402 182.5851 181.9847 185.6667 175.1573 177.9865 175.6525 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 3 6 6 2 2 3 3 2 2 8 8 10 10 12 12 12 12 14 14 5 5 14 14 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 7 7 7 7 17 17 17 17 15 15 15 15 13 13 13 13 17 17 17 17 15 15 15 15 8 11 8 11 10 18 10 18 4 16 4 16 5 16 5 16 6 18 6 18 4 11 4 11 -121.2532 124.7138 27.9222 -86.1108 80.1185 -37.4458 -137.0356 105.4001 -112.515 0.5497 127.9986 -118.9367 11.6009 -94.8483 -98.0747 155.4762 118.0296 -128.7292 4.0357 117.2769 108.3905 -10.3252 -141.9932 99.291 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 312 210 289.3211739559 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 3.90D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 19 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00205 0.00281 0.00313 0.00411 0.00702 0.00741 0.00883 0.01051 0.01631 0.01721 0.02009 0.02165 0.02640 0.02913 0.03423 0.03492 0.03680 0.04071 0.05764 0.06152 0.06495 0.07107 0.07254 0.07860 0.08601 0.08973 0.09121 0.10666 0.10927 0.12767 0.13600 0.14484 0.15319 0.15641 0.15977 0.46837 0.47999 0.49068 0.50474 0.51445 0.52906 0.54790 0.55796 0.55825 0.55991 0.56049 0.60431 -1.14640752e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.87510 1.81772 3.39490 3.18894 1.81611 1.83434 1.85102 1.81643 1.87145 1.85215 1.81649 3.45499 3.38633 3.21328 1.84974 3.21522 1.87380 1.81629 1.86343 2.08213 2.11513 2.13891 1.84605 1.85744 1.85336 1.77512 2.11128 1.82203 1.82933 2.06501 2.15338 1.85920 1.80257 1.87922 1.85729 2.12261 2.98173 2.96544 2.92405 2.92907 2.86425 2.91720 3.17009 3.11367 3.25268 3.08298 3.12931 3.09222 -1.99219 2.19203 0.57540 -1.52357 1.54448 -0.73660 -2.28644 1.71566 -2.03042 0.03006 2.00014 -2.22257 0.25886 -1.65905 -1.72937 2.63590 2.18710 -1.99380 0.00896 2.11124 2.09188 -0.15154 -2.21215 1.82762 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00000 0.00002 0.00000 0.00001 0.00002 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00036 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00029 0.00007 -0.00011 0.00001 0.00042 -0.00003 0.00000 -0.00001 -0.00031 -0.00002 -0.00055 -0.00028 -0.00011 -0.00003 0.00032 0.00091 -0.00001 0.00012 -0.00016 -0.00014 -0.00009 -0.00032 0.00022 -0.00001 0.00046 -0.00013 -0.00028 -0.00034 0.00048 -0.00018 0.00013 -0.00003 0.00014 0.00010 0.00002 0.00008 -0.00034 -0.00041 0.00041 -0.00081 0.00001 0.00073 0.00011 0.00028 -0.00035 0.00040 -0.00001 0.00122 0.00080 0.00043 0.00042 -0.00012 -0.00013 0.00055 0.00095 -0.00061 -0.00020 -0.00012 0.00032 -0.00004 0.00041 -0.00001 -0.00000 0.00026 0.00014 -0.00001 0.00001 -0.00001 -0.00001 -0.00005 -0.00001 -0.00002 0.00039 -0.00001 0.00042 -0.00002 -0.00001 -0.00000 0.00001 0.00007 -0.00005 0.00002 -0.00008 -0.00005 0.00007 0.00012 -0.00024 0.00006 0.00000 0.00003 -0.00006 -0.00009 0.00009 -0.00005 -0.00024 -0.00002 0.00010 0.00000 0.00027 0.00021 -0.00007 0.00012 0.00003 -0.00003 -0.00002 -0.00001 0.00007 0.00010 0.00005 0.00004 0.00004 0.00010 0.00010 0.00000 -0.00000 -0.00001 -0.00001 -0.00004 -0.00003 0.00005 0.00005 -0.00005 -0.00010 -0.00009 -0.00014 0.00013 -0.00001 0.00012 -0.00001 -0.00008 -0.00000 -0.00008 -0.00001 -0.00003 0.00000 0.00022 0.00051 0.00001 0.00003 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00010 0.00005 0.00031 -0.00001 0.00040 -0.00004 0.00001 0.00006 -0.00036 -0.00000 -0.00062 -0.00032 -0.00003 0.00009 0.00007 0.00097 -0.00001 0.00015 -0.00022 -0.00023 -0.00001 -0.00037 -0.00002 -0.00003 0.00056 -0.00013 -0.00001 -0.00013 0.00041 -0.00006 0.00016 -0.00006 0.00012 0.00009 0.00009 0.00018 -0.00029 -0.00036 0.00044 -0.00070 0.00011 0.00073 0.00011 0.00027 -0.00036 0.00037 -0.00004 0.00126 0.00085 0.00038 0.00031 -0.00021 -0.00027 0.00068 0.00095 -0.00049 -0.00022 -0.00020 0.00032 -0.00012 0.00040 1.87507 1.81773 3.39513 3.18945 1.81612 1.83437 1.85102 1.81643 1.87144 1.85214 1.81648 3.45509 3.38638 3.21359 1.84973 3.21562 1.87377 1.81630 1.86349 2.08178 2.11513 2.13829 1.84572 1.85740 1.85345 1.77519 2.11224 1.82202 1.82948 2.06479 2.15315 1.85919 1.80220 1.87920 1.85726 2.12316 2.98160 2.96543 2.92392 2.92948 2.86419 2.91736 3.17002 3.11380 3.25276 3.08307 3.12949 3.09193 -1.99255 2.19247 0.57470 -1.52346 1.54521 -0.73650 -2.28617 1.71530 -2.03005 0.03002 2.00140 -2.22172 0.25924 -1.65874 -1.72958 2.63563 2.18777 -1.99286 0.00847 2.11102 2.09168 -0.15122 -2.21227 1.82802 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000010 0.001377 0.000435 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.163084e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 5 6 7 7 9 9 9 10 11 13 13 15 17 2 3 6 7 15 13 17 8 11 10 12 14 17 15 14 16 16 18 0.9923 0.9619 1.7965 1.6875 0.961 0.9707 0.9795 0.9612 0.9903 0.9801 0.9612 1.8283 1.792 1.7004 0.9788 1.7014 0.9916 0.9611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 2 2 8 10 10 12 5 5 14 4 4 11 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 6 6 8 11 11 12 14 14 14 16 16 11 16 16 10 18 18 106.7668 119.2975 121.188 122.5506 105.7709 106.4233 106.19 101.7067 120.9672 104.3948 104.8127 118.3161 123.3794 106.524 103.2799 107.6715 106.4148 121.6164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 1 1 9 7 9 13 1 1 9 7 9 2 6 10 11 14 16 2 6 10 11 14 7 17 17 15 13 15 7 17 17 15 13 13 14 4 5 6 2 13 14 4 5 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.8405 -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 = 0.0 169.9074 167.536 167.8231 164.1093 167.1431 181.6326 178.4004 186.3646 176.6416 179.2962 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 3 6 6 2 2 3 3 2 2 8 8 10 10 12 12 12 12 14 14 5 5 14 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 7 7 7 7 17 17 17 17 15 15 15 15 13 13 13 13 17 17 17 17 15 15 15 8 11 8 11 10 18 10 18 4 16 4 16 5 16 5 16 6 18 6 18 4 11 4 -114.1441 125.5938 32.9682 -87.2939 88.4922 -42.2041 -131.0034 98.3002 -116.3342 1.7223 114.5993 -127.3441 14.8316 -95.0565 -99.0858 151.0261 125.3113 -114.2366 0.5132 120.9653 119.8557 -8.6825 -126.747 -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) -0.0136534505 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:-1.2614,-.9927,-.7421;-1.601,-.0584,-.7823;-2.0316,-1.5631,-.754;-1.1253,2.3527,2.2627;-.2478,-.7201,1.0569;.2425,-1.453,-1.5307;-2.1091,1.4923,-.6533;-1.8392,2.0749,-1.3653;2.6333,-.7411,.236;2.1891,-1.0644,-.5761;-1.6381,1.8265,.1557;3.1231,-1.4913,.5763;.3445,-.2624,1.6674;1.231,-.3679,1.2629;-.6681,2.1675,1.4409;-.1968,1.3051,1.5851;1.1452,-1.633,-1.862;1.2341,-1.1248,-2.6693; 0.000000 0.994915 0.000000 0.958444 1.565341 0.000000 4.498750 3.912957 5.025387 0.000000 2.082854 2.377326 2.677998 3.415505 0.000000 1.759426 2.429770 2.405598 5.544693 2.733717 0.000000 2.627073 1.636872 3.058017 3.195479 3.359146 3.869713 0.000000 3.183117 2.224306 3.694006 3.707953 4.026361 4.099656 0.958736 0.000000 4.023532 4.408220 4.839056 5.273060 2.995789 3.056779 5.316859 5.522438 0.000000 3.455271 3.926803 4.253747 5.542548 2.953559 2.202625 5.001726 5.167756 0.980466 0.000000 2.982526 2.105646 3.531475 2.231449 3.038091 4.139473 0.993968 1.554162 4.984272 4.851770 0.000000 4.605594 5.120250 5.324090 5.972362 3.491289 3.569167 6.147374 6.411923 0.958412 1.543549 5.818383 0.000000 2.986383 3.134944 3.633293 3.058249 0.965979 3.414105 3.805894 4.407818 2.741614 3.013139 3.252570 3.228280 0.000000 3.259295 3.507034 4.017571 3.735407 1.534102 3.155766 4.276535 4.722419 1.777612 2.187399 3.777959 2.305112 0.980172 0.000000 3.886389 3.281326 4.537977 0.958471 2.943136 4.771499 2.630180 3.042125 4.561839 4.761999 1.645852 5.339263 2.642109 3.172780 0.000000 3.439372 3.071709 4.130877 1.555179 2.093589 4.184285 2.949955 3.463325 3.743799 3.997193 2.095764 4.456416 1.660368 2.222956 0.993247 0.000000 2.730533 3.344684 3.365156 6.168736 3.360587 0.978233 4.671060 4.785622 2.722424 1.751192 4.877010 3.142854 3.869941 3.372341 5.351673 4.723936 0.000000 3.155798 3.568777 3.811178 6.479535 4.030450 1.545100 4.700070 4.624313 3.247500 2.301649 4.993992 3.773186 4.510296 4.004429 5.599234 5.104117 0.958113 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:.0565,1.5471,.8532;.8947,1.5084,.3186;.2311,2.1332,1.5912;2.9333,-1.8225,.0728;-.009,-.5054,1.2015;-1.5234,1.4763,.0822;2.2982,1.2591,-.4859;2.295,1.5158,-1.4096;-2.2926,-1.4229,-.5068;-2.4027,-.4489,-.5279;2.3954,.2698,-.4861;-3.0382,-1.7543,-.0041;.0292,-1.4376,.951;-.7783,-1.5725,.4121;2.2686,-1.3707,-.4495;1.4111,-1.5061,.0332;-2.3713,1.295,-.3708;-2.3194,1.7465,-1.2142; 1.9445370 1.1625740 0.8434518 -19.14215 -19.13367 -19.13209 -19.12328 -19.12173 -19.11318 -1.04065 -1.02866 -1.02276 -1.01431 -1.00920 -0.99579 -0.56063 -0.55202 -0.54689 -0.53726 -0.53512 -0.52384 -0.45107 -0.42511 -0.41424 -0.39796 -0.38693 -0.36667 -0.34097 -0.33208 -0.33016 -0.32309 -0.31774 -0.31119 -0.00359 0.03019 0.03997 0.04997 0.05972 0.09949 0.10289 0.11419 0.11794 0.13544 0.14024 0.15013 0.15072 0.16905 0.17371 0.18112 0.19102 0.19896 0.21126 0.22237 0.23016 0.23264 0.24480 0.24830 0.25712 0.27155 0.27814 0.28497 0.28861 0.30656 0.31113 0.34470 0.36488 0.39435 0.40846 0.43122 0.48084 0.48380 0.49400 0.51144 0.52780 0.54196 0.57679 0.58661 0.59761 0.60839 0.63420 0.65046 0.89756 0.92239 0.93426 0.94446 0.95927 0.97783 0.98838 0.99648 1.00601 1.01859 1.04550 1.05609 1.06396 1.07620 1.08987 1.09748 1.10942 1.11806 1.18745 1.23060 1.24816 1.26206 1.26829 1.28112 1.29165 1.31582 1.32079 1.34988 1.37465 1.38995 1.41085 1.42494 1.44256 1.45055 1.47163 1.51854 1.55536 1.57313 1.59388 1.62292 1.62919 1.66382 1.70890 1.73417 1.77062 1.78543 1.78961 1.81399 2.00892 2.01282 2.02076 2.02776 2.03944 2.15523 2.27690 2.29308 2.30202 2.33204 2.33464 2.40037 2.47421 2.55773 2.56203 2.57234 2.57917 2.66335 2.69028 2.71374 2.71943 2.72518 2.76144 2.79317 3.07061 3.08227 3.08914 3.09143 3.10270 3.11168 3.12858 3.14190 3.17703 3.18446 3.19157 3.24317 3.29229 3.29761 3.30343 3.32269 3.33840 3.36953 3.62908 3.67002 3.67820 3.72919 3.74173 3.77386 3.87298 3.89140 3.89476 3.91131 3.92585 3.94464 4.96304 4.97510 4.99595 4.99834 5.00206 5.01874 5.35921 5.37553 5.38026 5.40430 5.41825 5.46317 5.65669 5.65808 5.66388 5.66900 5.68904 5.71245 49.86374 49.87780 49.88060 49.90756 49.91636 49.94680 1-A. 0.2472 2.3590 0.1181 2.3749 -38.1311 -38.5366 -37.4923 -0.3192 0.4662 -3.8811 -0.0778 -0.4833 0.5611 -0.3192 0.4662 -3.8811 -1.1272 12.2026 -2.5507 0.4917 -28.3831 2.1811 2.7285 24.9673 2.7437 2.4438 -855.8148 -491.5172 -132.1796 0.3121 2.4443 -5.7848 -2.1346 -2.5596 0.2348 -210.2279 -163.4166 -95.5888 -55.1818 5.8630 1.8596 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:-1.2693,-1.003,-.7187;-1.6461,-.0879,-.7895;-2.0138,-1.6118,-.7357;-1.0699,2.4761,2.3319;-.232,-.7021,.9556;.2674,-1.3889,-1.5655;-2.1699,1.5116,-.6666;-2.0469,2.1518,-1.373;2.7072,-.8807,.3116;2.2973,-1.1556,-.5351;-1.7149,1.8833,.1306;3.2744,-1.6077,.5833;.3267,-.245,1.6046;1.2413,-.4115,1.2984;-.726,2.2124,1.4741;-.2416,1.3587,1.6149;1.1791,-1.5761,-1.8708;1.2613,-1.1769,-2.7413; 0.000000 0.992259 0.000000 0.961898 1.568598 0.000000 4.631439 4.080314 5.197319 0.000000 1.992428 2.328590 2.619730 3.563283 0.000000 1.796505 2.440619 2.437706 5.649435 2.660268 0.000000 2.671560 1.687514 3.128060 3.336364 3.359665 3.893780 0.000000 3.314469 2.348852 3.817317 3.845195 4.106151 4.234343 0.961211 0.000000 4.109657 4.559928 4.890811 5.442109 3.014307 3.119983 5.519663 5.885181 0.000000 3.574552 4.093341 4.339832 5.722534 2.970782 2.288288 5.204548 5.523834 0.980116 0.000000 3.041546 2.176439 3.613278 2.369200 3.092561 4.184962 0.990328 1.562994 5.218067 5.077046 0.000000 4.765045 5.329719 5.450230 6.213508 3.640556 3.702263 6.397857 6.802676 0.961245 1.552417 6.106171 0.000000 2.918789 3.106165 3.580940 3.143848 0.970693 3.370639 3.804853 4.499340 2.782631 3.048112 3.297047 3.404239 0.000000 3.274419 3.577938 4.021752 3.840382 1.540389 3.178899 4.381378 4.951689 1.828304 2.242879 3.920430 2.464806 0.978842 0.000000 3.929685 3.355841 4.600671 0.961045 3.001131 4.816127 2.675592 3.139154 4.765030 4.951838 1.700395 5.602606 2.676508 3.284227 0.000000 3.475577 3.137900 4.182131 1.564894 2.163689 4.233547 2.991186 3.579849 3.925396 4.170140 2.156193 4.714365 1.701420 2.330858 0.991573 0.000000 2.765955 3.371381 3.388922 6.256298 3.277814 0.979517 4.711687 4.955001 2.753499 1.791969 4.934453 3.227061 3.817981 3.376984 5.400973 4.772986 0.000000 3.244249 3.667279 3.865003 6.672057 4.015309 1.554134 4.827611 4.888441 3.390949 2.437363 5.144994 3.910357 4.541875 4.111592 5.762492 5.259664 0.961141 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:.111,1.5275,.8831;.9575,1.511,.3657;.2591,2.1033,1.6393;2.9143,-2.05,-.0076;-.0611,-.4437,1.1166;-1.4562,1.5298,.0048;2.3963,1.2141,-.4647;2.5528,1.532,-1.3582;-2.4711,-1.3886,-.4277;-2.5466,-.4149,-.5104;2.4895,.2287,-.4978;-3.2886,-1.687,-.0196;-.0234,-1.3882,.8957;-.8694,-1.5645,.4361;2.2933,-1.4595,-.4427;1.4242,-1.5728,.0209;-2.3131,1.3604,-.4384;-2.32,1.9021,-1.2323; 1.9443228 1.1090776 0.8106225 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= 5.29D-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 9.72535506e-02 9.28112642e-01 4.64762570e-02 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 0.003148615 -0.000542391 0.002360865 -0.001243525 0.000336200 -0.000473646 -0.002668531 -0.002423181 -0.000448946 -0.000739403 0.001795626 0.003381639 -0.002021254 -0.002775818 -0.002747994 -0.002940634 0.000594577 -0.000109726 -0.000513509 -0.001435762 0.000089494 -0.000336508 0.002588674 -0.002643460 -0.001151115 0.002744681 0.001771056 0.000269453 -0.001611437 -0.002028781 0.000209173 0.001517447 0.000035428 0.002973632 -0.002387514 0.000801726 -0.000291102 0.001824877 0.001772074 0.002150519 -0.000524791 -0.000172603 -0.000394768 0.000657151 -0.001548957 0.000962957 -0.000396968 0.001590497 0.002518557 -0.000957296 0.002252970 0.000067443 0.000995925 -0.003881636 0.003881636 0.001791728 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.844017200476 -458.844018873889 -0.000001673413 -458.844018844915 0.000000028974 -458.844018918026 -0.000000073111 -458.844018918692 -0.000000000666 -458.844018918752 -0.000000000060 -458.844018918760 -0.000000000008 -458.844018919 7 4.573833321492e+02 -1.657307293054e+03 4.552429957532e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3690.400S Fri Sep 30 02:13:11 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 -0.779962 0.454009 0.290892 0.269385 0.320973 0.410814 -0.691649 0.267321 -0.676995 0.403888 0.428740 0.263314 -0.694408 0.410112 -0.701047 0.423655 -0.662722 0.263681 0.00000 -19.14436 -19.13248 -19.13134 -19.11992 -19.11950 -19.10691 -1.03794 -1.02378 -1.01858 -1.00981 -1.00529 -0.99009 -0.56115 -0.55015 -0.54588 -0.53491 -0.53073 -0.51646 -0.44723 -0.42006 -0.40936 -0.39581 -0.38238 -0.36051 -0.34101 -0.32998 -0.32849 -0.31906 -0.31409 -0.30590 -0.00121 0.03034 0.04030 0.05118 0.05886 0.10087 0.10529 0.11733 0.11881 0.13731 0.13762 0.14752 0.15320 0.16937 0.17675 0.18058 0.19182 0.20401 0.21532 0.21747 0.22624 0.23610 0.24426 0.25016 0.25994 0.26840 0.27416 0.28015 0.28199 0.29765 0.30206 0.33402 0.34617 0.36881 0.39983 0.43777 0.48595 0.48954 0.49418 0.50618 0.52804 0.54877 0.57852 0.58679 0.59377 0.60998 0.62571 0.64957 0.91161 0.92814 0.93114 0.94500 0.96662 0.97556 0.99107 1.00394 1.01242 1.02643 1.04709 1.05644 1.06105 1.07422 1.07685 1.08628 1.10495 1.11998 1.20348 1.24911 1.25712 1.26223 1.27077 1.27716 1.29187 1.32333 1.33828 1.35152 1.37262 1.38349 1.39570 1.40364 1.43574 1.43898 1.46605 1.50828 1.54430 1.55775 1.58859 1.62104 1.62898 1.65042 1.70165 1.74697 1.75790 1.78028 1.78482 1.83095 2.01232 2.01477 2.02005 2.02510 2.03174 2.18783 2.28642 2.29143 2.29669 2.31206 2.31465 2.36518 2.46544 2.49021 2.49085 2.49727 2.50765 2.63303 2.67180 2.69305 2.70095 2.70325 2.74266 2.77178 3.07275 3.08589 3.09197 3.10192 3.10956 3.11887 3.13535 3.14600 3.18081 3.18801 3.19853 3.23838 3.28949 3.30030 3.30269 3.31487 3.32528 3.36473 3.65916 3.68120 3.68282 3.72123 3.72808 3.75881 3.87243 3.88821 3.89015 3.90112 3.91405 3.93877 4.95554 4.97427 4.98240 4.98897 5.00022 5.01635 5.35730 5.36965 5.37495 5.39248 5.40437 5.46374 5.63752 5.64443 5.65281 5.65944 5.67329 5.71095 49.85891 49.87109 49.87765 49.89661 49.90657 49.93761 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 -0.762318 0.444520 0.289902 0.273297 0.331426 0.401539 -0.690746 0.274353 -0.670074 0.396926 0.418063 0.266406 -0.696801 0.402870 -0.692055 0.409669 -0.667453 0.270476 -0.00000 7.66048849e-02 1.00073139e+00 -4.05963472e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1947 2.5436 -0.1032 2.5531 -35.2559 -36.0560 -37.7080 -0.7247 -0.3845 -3.6832 1.0840 0.2840 -1.3680 -0.7247 -0.3845 -3.6832 -8.8679 11.4499 -1.6579 4.5964 -26.3519 -3.2798 3.1913 24.8544 1.3789 1.7162 -853.5505 -478.1693 -129.1046 8.8681 -13.6679 -19.3045 -6.8859 -2.4017 1.5602 -198.5232 -169.1710 -92.7117 -58.7750 7.1733 3.2086 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8440189 1.89E-9 1.77E-5 -1.5808637,-0.8312842,2.4121479,-2.0309891,-0.1295427,-0.2985056 C01 [X(H12O6)] -0.5537199 -0.2149192 -0.8100517 -0.000021438 -0.000001513 0.000014329 0.000014481 -0.000005082 -0.000016415 0.000005401 -0.000000302 0.000002947 -0.000011145 0.000004947 -0.000011436 -0.000009951 -0.000012382 -0.000014505 0.000016949 0.000011121 0.000010647 0.000000572 0.000046836 0.000024522 -0.000000383 -0.000021598 -0.000005368 0.000036306 -0.000032977 -0.000005733 -0.000029985 0.000009031 0.000017335 -0.000024879 -0.000027184 -0.000031126 0.000002801 0.000016788 -0.000003633 0.000001446 0.000004251 0.000010698 -0.000025246 0.000012768 -0.000002468 0.000024508 0.000001170 0.000046221 0.000012159 -0.000001434 -0.000013058 0.000019137 -0.000002531 -0.000015873 -0.000010733 -0.000001910 -0.000007082 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:-1.2693,-1.003,-.7187;-1.6461,-.0879,-.7895;-2.0138,-1.6118,-.7357;-1.0699,2.4761,2.3319;-.232,-.7021,.9556;.2674,-1.3889,-1.5655;-2.1699,1.5116,-.6666;-2.0469,2.1518,-1.373;2.7072,-.8807,.3116;2.2973,-1.1556,-.5351;-1.7149,1.8833,.1306;3.2744,-1.6077,.5833;.3267,-.245,1.6046;1.2413,-.4115,1.2984;-.726,2.2124,1.4741;-.2416,1.3587,1.6149;1.1791,-1.5761,-1.8708;1.2613,-1.1769,-2.7413; Gaussian 16 GINC-CIBELES2-109 LAMSABHI Optimization 6Agua-solo CONF18 gas 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:-1.2693,-1.003,-.7187;-1.6461,-.0879,-.7895;-2.0138,-1.6118,-.7357;-1.0699,2.4761,2.3319;-.232,-.7021,.9556;.2674,-1.3889,-1.5655;-2.1699,1.5116,-.6666;-2.0469,2.1518,-1.373;2.7072,-.8807,.3116;2.2973,-1.1556,-.5351;-1.7149,1.8833,.1306;3.2744,-1.6077,.5833;.3267,-.245,1.6046;1.2413,-.4115,1.2984;-.726,2.2124,1.4741;-.2416,1.3587,1.6149;1.1791,-1.5761,-1.8708;1.2613,-1.1769,-2.7413; Optimization 6Agua-solo CONF18 gas 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/gas/CONF18/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 5 6 7 7 9 9 9 10 11 13 13 15 17 2 3 6 7 15 13 17 8 11 10 12 14 17 15 14 16 16 18 0.9923 0.9619 1.7965 1.6875 0.961 0.9707 0.9795 0.9612 0.9903 0.9801 0.9612 1.8283 1.792 1.7004 0.9788 1.7014 0.9916 0.9611 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 2 2 8 10 10 12 5 5 14 4 4 11 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 6 6 8 11 11 12 14 14 14 16 16 11 16 16 10 18 18 106.7668 119.2975 121.188 122.5506 105.7709 106.4233 106.19 101.7067 120.9672 104.3948 104.8127 118.3161 123.3794 106.524 103.2799 107.6715 106.4148 121.6164 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 9 7 9 13 1 1 9 7 9 13 2 6 10 11 14 16 2 6 10 11 14 16 7 17 17 15 13 15 7 17 17 15 13 15 13 14 4 5 6 2 13 14 4 5 6 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.8405 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 169.9074 167.536 167.8231 164.1093 167.1431 181.6326 178.4004 186.3646 176.6416 179.2962 177.1709 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 3 6 6 2 2 3 3 2 2 8 8 10 10 12 12 12 12 14 14 5 5 14 14 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 7 7 7 7 17 17 17 17 15 15 15 15 13 13 13 13 17 17 17 17 15 15 15 15 8 11 8 11 10 18 10 18 4 16 4 16 5 16 5 16 6 18 6 18 4 11 4 11 -114.1441 125.5938 32.9682 -87.2939 88.4922 -42.2041 -131.0034 98.3002 -116.3342 1.7223 114.5993 -127.3441 14.8316 -95.0565 -99.0858 151.0261 125.3113 -114.2366 0.5132 120.9653 119.8557 -8.6825 -126.747 104.7148 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. 0.00049 0.00102 0.00153 0.00186 0.00289 0.00324 0.00435 0.00611 0.00657 0.00761 0.00882 0.01048 0.01153 0.01319 0.01411 0.01624 0.01671 0.01707 0.01881 0.01913 0.02101 0.02141 0.02208 0.02498 0.02570 0.02752 0.03128 0.03609 0.04781 0.06136 0.06471 0.06737 0.07646 0.08418 0.09707 0.11512 0.41909 0.43740 0.44405 0.46748 0.47282 0.48227 0.49530 0.54107 0.54236 0.54270 0.54299 0.54327 Angle between quadratic step and forces= 58.09 degrees. 1 2 0.00090793 0.00000084 0.00000073 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.87510 1.81772 3.39490 3.18894 1.81611 1.83434 1.85102 1.81643 1.87145 1.85215 1.81649 3.45499 3.38633 3.21328 1.84974 3.21522 1.87380 1.81629 1.86343 2.08213 2.11513 2.13891 1.84605 1.85744 1.85336 1.77512 2.11128 1.82203 1.82933 2.06501 2.15338 1.85920 1.80257 1.87922 1.85729 2.12261 2.98173 2.96544 2.92405 2.92907 2.86425 2.91720 3.17009 3.11367 3.25268 3.08298 3.12931 3.09222 -1.99219 2.19203 0.57540 -1.52357 1.54448 -0.73660 -2.28644 1.71566 -2.03042 0.03006 2.00014 -2.22257 0.25886 -1.65905 -1.72937 2.63590 2.18710 -1.99380 0.00896 2.11124 2.09188 -0.15154 -2.21215 1.82762 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00000 0.00002 0.00000 0.00001 0.00002 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00088 0.00058 -0.00001 0.00005 -0.00004 -0.00001 -0.00013 -0.00004 -0.00004 0.00137 0.00018 0.00134 -0.00009 0.00008 -0.00002 0.00000 0.00009 -0.00066 0.00036 -0.00118 -0.00028 0.00006 0.00015 -0.00041 0.00172 0.00006 0.00035 -0.00077 -0.00108 0.00009 -0.00034 -0.00077 -0.00007 0.00130 -0.00023 0.00056 0.00053 0.00019 -0.00013 -0.00001 -0.00005 0.00027 -0.00015 0.00021 0.00040 -0.00004 -0.00092 0.00011 -0.00096 0.00007 0.00063 -0.00046 0.00007 -0.00103 0.00063 -0.00018 0.00216 0.00136 -0.00016 -0.00029 -0.00081 -0.00095 0.00189 0.00206 -0.00007 0.00009 -0.00105 0.00042 -0.00106 0.00041 -0.00003 -0.00001 0.00088 0.00058 -0.00001 0.00005 -0.00004 -0.00001 -0.00013 -0.00004 -0.00004 0.00137 0.00018 0.00134 -0.00009 0.00008 -0.00002 0.00000 0.00009 -0.00066 0.00036 -0.00118 -0.00028 0.00006 0.00015 -0.00041 0.00172 0.00006 0.00035 -0.00077 -0.00108 0.00008 -0.00034 -0.00077 -0.00007 0.00130 -0.00023 0.00056 0.00053 0.00019 -0.00013 -0.00001 -0.00005 0.00027 -0.00015 0.00021 0.00040 -0.00004 -0.00092 0.00011 -0.00096 0.00007 0.00063 -0.00046 0.00007 -0.00103 0.00063 -0.00018 0.00216 0.00136 -0.00016 -0.00029 -0.00081 -0.00095 0.00189 0.00206 -0.00007 0.00009 -0.00105 0.00042 -0.00107 0.00041 1.87506 1.81771 3.39579 3.18952 1.81610 1.83440 1.85098 1.81641 1.87132 1.85211 1.81645 3.45636 3.38651 3.21462 1.84965 3.21530 1.87379 1.81630 1.86352 2.08148 2.11549 2.13773 1.84577 1.85750 1.85352 1.77471 2.11300 1.82209 1.82968 2.06423 2.15229 1.85928 1.80224 1.87845 1.85722 2.12391 2.98150 2.96600 2.92459 2.92925 2.86412 2.91718 3.17004 3.11394 3.25253 3.08319 3.12971 3.09218 -1.99311 2.19213 0.57444 -1.52350 1.54511 -0.73707 -2.28638 1.71463 -2.02979 0.02988 2.00230 -2.22122 0.25870 -1.65934 -1.73018 2.63495 2.18899 -1.99174 0.00888 2.11134 2.09082 -0.15112 -2.21322 1.82803 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000010 0.003162 0.000908 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.387120e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 285.8501746388 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) -0.0132284059 0.000000 0.992259 0.000000 0.961898 1.568598 0.000000 4.631439 4.080314 5.197319 0.000000 1.992428 2.328590 2.619730 3.563283 0.000000 1.796505 2.440619 2.437706 5.649435 2.660268 0.000000 2.671560 1.687514 3.128060 3.336364 3.359665 3.893780 0.000000 3.314469 2.348852 3.817317 3.845195 4.106151 4.234343 0.961211 0.000000 4.109657 4.559928 4.890811 5.442109 3.014307 3.119983 5.519663 5.885181 0.000000 3.574552 4.093341 4.339832 5.722534 2.970782 2.288288 5.204548 5.523834 0.980116 0.000000 3.041546 2.176439 3.613278 2.369200 3.092561 4.184962 0.990328 1.562994 5.218067 5.077046 0.000000 4.765045 5.329719 5.450230 6.213508 3.640556 3.702263 6.397857 6.802676 0.961245 1.552417 6.106171 0.000000 2.918789 3.106165 3.580940 3.143848 0.970693 3.370639 3.804853 4.499340 2.782631 3.048112 3.297047 3.404239 0.000000 3.274419 3.577938 4.021752 3.840382 1.540389 3.178899 4.381378 4.951689 1.828304 2.242879 3.920430 2.464806 0.978842 0.000000 3.929685 3.355841 4.600671 0.961045 3.001131 4.816127 2.675592 3.139154 4.765030 4.951838 1.700395 5.602606 2.676508 3.284227 0.000000 3.475577 3.137900 4.182131 1.564894 2.163689 4.233547 2.991186 3.579849 3.925396 4.170140 2.156193 4.714365 1.701420 2.330858 0.991573 0.000000 2.765955 3.371381 3.388922 6.256298 3.277814 0.979517 4.711687 4.955001 2.753499 1.791969 4.934453 3.227061 3.817981 3.376984 5.400973 4.772986 0.000000 3.244249 3.667279 3.865003 6.672057 4.015309 1.554134 4.827611 4.888441 3.390949 2.437363 5.144994 3.910357 4.541875 4.111592 5.762492 5.259664 0.961141 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:.111,1.5275,.8831;.9575,1.511,.3657;.2591,2.1033,1.6393;2.9143,-2.05,-.0076;-.0611,-.4437,1.1166;-1.4562,1.5298,.0048;2.3963,1.2141,-.4647;2.5528,1.532,-1.3582;-2.4711,-1.3886,-.4277;-2.5466,-.4149,-.5104;2.4895,.2287,-.4978;-3.2886,-1.687,-.0196;-.0234,-1.3882,.8957;-.8694,-1.5645,.4361;2.2933,-1.4595,-.4427;1.4242,-1.5728,.0209;-2.3131,1.3604,-.4384;-2.32,1.9021,-1.2323; 1.9443228 1.1090776 0.8106225 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= 5.29D-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 -458.844018918765 -458.844018919 1 4.573833326031e+02 -1.657307293311e+03 4.552429955565e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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. 5484 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929611. 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= 2.59D+01 1.10D+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= 1.25D+00 1.37D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 9.51D-03 1.25D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.10D-05 8.49D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.83D-08 2.45D-05. 26 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 3.06D-11 7.47D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.16D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 299 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 57.001 0.107 54.389 -0.396 -0.590 46.786 62.253 0.235 61.615 -0.465 -1.100 57.852 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1299.100S Fri Sep 30 02:16:08 2022 -19.14436 -19.13248 -19.13134 -19.11992 -19.11950 -19.10691 -1.03794 -1.02378 -1.01858 -1.00981 -1.00529 -0.99009 -0.56115 -0.55015 -0.54588 -0.53491 -0.53073 -0.51646 -0.44723 -0.42006 -0.40936 -0.39581 -0.38238 -0.36051 -0.34101 -0.32998 -0.32849 -0.31906 -0.31409 -0.30590 -0.00121 0.03034 0.04030 0.05118 0.05886 0.10087 0.10529 0.11733 0.11881 0.13731 0.13762 0.14752 0.15320 0.16937 0.17675 0.18058 0.19182 0.20401 0.21532 0.21747 0.22624 0.23610 0.24426 0.25016 0.25994 0.26840 0.27416 0.28015 0.28199 0.29765 0.30206 0.33402 0.34617 0.36881 0.39983 0.43777 0.48595 0.48954 0.49418 0.50618 0.52804 0.54877 0.57852 0.58679 0.59377 0.60998 0.62571 0.64957 0.91161 0.92814 0.93114 0.94500 0.96662 0.97556 0.99107 1.00394 1.01242 1.02643 1.04709 1.05644 1.06105 1.07422 1.07685 1.08628 1.10495 1.11998 1.20348 1.24911 1.25712 1.26223 1.27077 1.27716 1.29187 1.32333 1.33828 1.35152 1.37262 1.38349 1.39570 1.40364 1.43574 1.43898 1.46605 1.50828 1.54430 1.55775 1.58859 1.62104 1.62898 1.65042 1.70165 1.74697 1.75790 1.78028 1.78482 1.83095 2.01232 2.01477 2.02005 2.02510 2.03174 2.18783 2.28642 2.29143 2.29669 2.31206 2.31465 2.36518 2.46544 2.49021 2.49085 2.49727 2.50765 2.63303 2.67180 2.69305 2.70095 2.70325 2.74266 2.77178 3.07275 3.08589 3.09197 3.10192 3.10956 3.11887 3.13535 3.14600 3.18081 3.18801 3.19853 3.23838 3.28949 3.30030 3.30269 3.31487 3.32528 3.36473 3.65916 3.68120 3.68282 3.72123 3.72808 3.75881 3.87243 3.88821 3.89015 3.90112 3.91405 3.93877 4.95554 4.97427 4.98240 4.98897 5.00022 5.01635 5.35730 5.36965 5.37495 5.39248 5.40437 5.46374 5.63752 5.64443 5.65281 5.65944 5.67329 5.71095 49.85891 49.87109 49.87765 49.89661 49.90657 49.93761 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 -0.762318 0.444520 0.289902 0.273297 0.331426 0.401539 -0.690746 0.274353 -0.670074 0.396926 0.418063 0.266407 -0.696801 0.402870 -0.692055 0.409669 -0.667453 0.270476 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.027896 0.001670 -0.006742 0.037495 -0.009089 0.004562 -0.00000 7.66046080e-02 1.00073134e+00 -4.05965251e-02 5.70007004e+01 1.06585668e-01 5.43886761e+01 -3.96265225e-01 -5.90203683e-01 4.67858490e+01 -4.3674 -2.3926 -1.2214 -0.0007 -0.0006 -0.0004 30.0032 42.1132 60.9337 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 30.0024 42.1122 60.9335 77.9529 98.9307 163.5440 191.2463 203.5692 210.5366 240.4191 249.0489 265.4262 266.7829 295.3178 302.6440 311.5333 326.5319 403.5895 422.5705 465.7746 478.0614 503.3884 570.1140 642.3174 767.4718 799.0022 876.1195 897.5748 944.3398 1067.1274 1629.7189 1642.2004 1645.2074 1667.3487 1685.6706 1719.8463 3225.3560 3311.6869 3369.6055 3487.8786 3550.4333 3570.1295 3714.2686 3878.8692 3885.9453 3887.1470 3887.9900 3889.5760 4.6780 5.3897 5.1276 7.0151 7.3664 5.2881 4.1013 1.4834 2.6627 1.8030 1.6773 2.2313 1.6580 1.4165 2.4597 3.4495 1.4638 1.0559 1.0668 1.0614 1.0528 1.0814 1.0467 1.0538 1.0555 1.0787 1.0491 1.0552 1.0434 1.0421 1.0796 1.0774 1.0753 1.0714 1.0697 1.0667 1.0677 1.0655 1.0637 1.0633 1.0594 1.0597 1.0695 1.0663 1.0665 1.0682 1.0666 1.0685 0.0025 0.0056 0.0112 0.0251 0.0425 0.0833 0.0884 0.0362 0.0695 0.0614 0.0613 0.0926 0.0695 0.0728 0.1327 0.1972 0.0920 0.1013 0.1122 0.1357 0.1418 0.1615 0.2004 0.2562 0.3663 0.4057 0.4745 0.5009 0.5482 0.6992 1.6894 1.7119 1.7149 1.7549 1.7908 1.8590 6.5441 6.8850 7.1159 7.6213 7.8685 7.9582 8.6928 9.4524 9.4883 9.5093 9.4997 9.5241 0.7130 1.1093 2.3170 1.3240 5.9962 0.8464 12.5074 59.9726 56.9680 23.4079 180.1713 53.9491 99.0213 54.1119 0.9040 66.4892 56.8330 21.2570 77.0954 41.9915 16.6397 31.3513 11.4040 70.5926 227.1632 290.0363 294.1788 95.0648 159.0313 28.4800 86.9607 87.8430 107.8525 4.3543 47.8916 31.1612 286.5482 2355.5000 688.3574 370.2080 863.3881 349.9838 431.5191 78.4061 57.6725 81.1676 62.9771 62.5007 -0.01 -0.01 0.02 0.04 0.03 0.10 -0.11 -0.00 0.04 -0.10 -0.03 -0.33 0.00 -0.00 -0.01 0.07 -0.05 -0.15 0.10 0.06 0.20 0.22 0.19 0.27 -0.12 -0.05 0.22 -0.04 -0.06 0.07 0.03 0.06 0.06 -0.11 0.08 0.33 0.01 -0.00 -0.02 -0.04 -0.03 0.08 -0.10 0.07 -0.20 -0.07 0.05 -0.16 0.11 -0.07 -0.22 0.26 -0.23 -0.33 -0.00 -0.02 0.20 -0.05 -0.01 0.12 0.03 0.04 0.15 -0.11 0.01 -0.22 0.02 -0.04 0.27 0.10 0.00 0.04 -0.19 0.01 -0.12 -0.35 0.01 -0.15 0.20 0.01 -0.09 0.21 0.01 -0.13 -0.20 0.01 -0.13 0.12 0.02 -0.24 0.00 -0.03 0.24 0.03 0.01 0.17 -0.19 0.02 -0.09 -0.11 0.02 0.06 0.18 0.01 -0.13 0.35 -0.01 -0.14 -0.02 -0.16 0.12 -0.06 -0.07 0.06 -0.01 -0.18 0.13 0.21 0.18 0.29 0.01 -0.16 -0.05 0.06 0.01 -0.02 -0.16 0.06 -0.14 -0.32 -0.01 -0.19 -0.15 0.10 0.13 -0.05 0.10 0.05 -0.03 0.07 -0.04 -0.14 0.23 0.24 0.02 -0.14 -0.14 -0.01 -0.10 -0.09 0.20 0.05 0.14 0.14 -0.04 0.01 0.11 0.09 -0.13 0.32 -0.02 -0.21 0.22 -0.00 0.04 0.20 0.06 -0.01 0.23 -0.03 0.06 -0.16 0.15 0.15 -0.20 0.04 -0.06 0.20 -0.15 0.09 0.14 0.15 -0.14 -0.01 0.05 -0.21 -0.20 -0.16 -0.12 -0.09 -0.15 -0.05 0.05 0.14 -0.06 -0.21 -0.09 -0.07 -0.22 0.03 -0.02 -0.21 -0.01 -0.03 -0.13 0.17 0.14 -0.16 0.14 0.06 0.21 -0.19 0.11 0.11 -0.08 0.19 -0.01 0.30 0.22 -0.03 0.14 0.19 0.07 0.29 0.21 0.05 -0.08 0.16 -0.02 0.24 -0.15 0.04 0.01 0.14 -0.20 -0.15 0.03 -0.22 -0.14 0.04 -0.06 -0.11 -0.02 -0.02 -0.11 -0.01 -0.11 -0.15 0.03 -0.01 -0.07 0.13 0.03 0.27 -0.23 -0.00 0.19 -0.15 0.10 -0.18 -0.04 0.06 -0.04 -0.09 0.14 -0.14 0.01 0.16 -0.12 0.02 0.05 -0.33 0.09 0.04 -0.17 0.06 0.06 -0.51 0.23 -0.05 -0.00 0.04 0.04 0.42 -0.18 -0.12 -0.04 -0.04 0.03 -0.03 -0.02 -0.01 0.00 -0.02 -0.02 -0.05 -0.02 -0.12 -0.07 -0.05 0.05 -0.03 -0.05 -0.01 -0.13 -0.04 0.06 0.37 0.02 0.07 0.22 0.08 -0.01 -0.00 -0.01 -0.01 0.14 0.05 -0.11 0.05 -0.06 -0.01 0.02 -0.08 -0.04 -0.11 -0.15 -0.00 -0.10 -0.12 -0.09 -0.13 -0.13 -0.16 0.11 0.14 -0.02 0.06 -0.15 0.21 -0.04 -0.04 -0.11 -0.05 0.07 -0.11 -0.05 0.08 0.19 0.07 0.09 0.21 0.07 -0.00 -0.12 -0.06 0.09 0.30 0.17 0.39 -0.04 0.06 -0.17 -0.04 0.08 -0.18 -0.14 0.08 0.08 -0.19 0.09 0.02 0.15 -0.07 0.07 -0.17 0.21 0.26 -0.02 -0.01 -0.04 0.00 -0.02 -0.00 -0.04 -0.04 -0.01 0.07 -0.06 -0.13 0.02 0.03 0.01 0.09 0.04 -0.08 -0.03 0.01 0.03 -0.16 -0.00 0.00 -0.09 -0.04 -0.04 0.05 -0.05 -0.23 0.01 0.01 0.02 -0.02 0.22 0.28 0.03 0.01 0.08 0.05 -0.01 0.05 0.05 -0.01 -0.03 0.09 -0.03 0.02 0.07 0.00 -0.02 -0.40 0.61 0.40 0.04 0.06 0.14 0.03 0.06 0.12 0.11 -0.04 0.20 -0.12 -0.10 -0.00 -0.02 -0.07 -0.02 -0.15 0.13 -0.08 0.10 0.02 -0.06 -0.08 -0.09 -0.13 0.11 -0.08 0.06 0.07 -0.11 -0.16 0.05 0.02 0.01 0.26 0.04 0.46 -0.05 -0.06 -0.10 -0.04 0.02 -0.15 -0.07 -0.01 0.05 -0.09 -0.01 0.01 -0.11 0.06 -0.11 -0.36 0.44 0.15 0.03 0.02 -0.03 0.00 0.04 -0.07 0.11 -0.13 0.06 0.08 0.48 0.45 -0.03 -0.00 -0.10 0.02 0.12 0.03 -0.06 -0.05 0.01 0.45 0.18 0.19 0.00 -0.14 0.02 0.00 -0.15 -0.01 -0.16 -0.06 -0.14 -0.07 -0.15 -0.14 0.01 -0.03 0.00 -0.00 -0.12 0.06 -0.02 0.02 -0.02 -0.05 0.03 -0.06 0.03 0.15 0.00 0.06 0.17 0.02 -0.02 -0.01 0.05 -0.06 0.06 -0.01 0.02 -0.07 0.09 0.08 0.37 0.44 0.01 0.00 0.04 -0.05 -0.06 -0.00 0.02 0.01 -0.05 0.56 0.24 0.13 0.01 0.12 -0.01 0.06 0.12 -0.08 -0.07 0.01 -0.20 0.05 0.22 0.15 -0.03 0.00 0.03 -0.03 0.05 0.00 0.01 -0.05 -0.04 -0.01 0.01 -0.08 -0.02 -0.14 -0.02 -0.18 0.06 0.11 0.09 0.01 0.02 0.06 -0.07 -0.03 0.12 0.18 -0.12 0.06 0.17 -0.08 0.09 -0.05 0.13 -0.07 -0.03 -0.00 -0.04 -0.15 0.02 0.06 -0.10 0.06 -0.06 0.01 -0.10 -0.01 0.02 -0.05 -0.06 -0.16 0.00 0.27 0.17 0.68 0.06 -0.03 0.03 0.12 0.08 -0.13 -0.02 0.16 0.01 0.02 0.09 0.06 -0.07 -0.01 -0.01 0.10 -0.25 -0.18 -0.06 -0.02 -0.02 -0.08 0.04 -0.04 -0.08 -0.01 -0.02 -0.02 -0.22 -0.11 -0.02 0.02 -0.01 0.04 0.02 0.07 -0.00 0.09 -0.03 0.29 0.17 0.05 0.01 -0.06 -0.06 0.05 -0.05 0.02 0.04 0.11 -0.05 0.31 0.08 0.66 -0.05 0.02 0.02 0.02 0.06 -0.12 0.01 -0.10 0.00 0.03 -0.06 0.04 0.04 0.07 0.06 0.28 -0.25 -0.16 0.04 0.04 -0.02 -0.00 0.11 -0.09 0.25 -0.43 0.29 -0.08 -0.36 -0.37 0.10 0.03 -0.22 -0.08 0.06 0.07 -0.08 0.02 -0.01 0.43 0.11 0.12 -0.02 0.02 -0.00 0.04 0.03 -0.02 -0.02 0.03 0.01 -0.09 0.08 -0.10 0.08 -0.02 -0.01 0.08 -0.09 0.02 -0.05 0.00 0.07 -0.01 -0.07 0.12 -0.01 -0.03 -0.02 -0.01 0.01 0.01 0.19 0.02 -0.07 0.25 0.03 0.00 0.21 -0.29 0.15 0.11 0.22 0.27 0.02 0.04 -0.17 -0.05 0.03 -0.07 -0.09 0.11 0.10 -0.60 0.08 0.00 0.02 0.02 -0.01 0.01 0.03 0.04 -0.12 0.10 0.05 0.11 0.03 0.18 -0.06 -0.02 0.03 -0.04 -0.02 0.00 0.02 -0.10 -0.04 0.01 -0.12 -0.06 -0.07 -0.02 -0.02 -0.04 -0.19 -0.14 -0.01 -0.01 0.01 0.03 0.09 0.06 -0.27 0.35 -0.21 -0.13 0.24 0.46 0.26 -0.05 0.08 0.07 -0.07 -0.08 0.04 0.11 0.01 -0.21 0.01 -0.07 -0.09 0.00 -0.06 -0.10 0.01 -0.01 -0.12 0.09 0.02 -0.04 -0.01 0.04 0.28 -0.02 -0.06 0.25 0.00 -0.02 -0.20 -0.12 0.07 -0.21 -0.02 0.08 0.01 0.01 0.01 -0.03 -0.01 -0.00 0.11 -0.05 0.02 0.03 -0.07 -0.10 0.01 0.55 -0.42 -0.07 -0.23 -0.13 0.05 -0.06 0.26 0.03 -0.13 -0.08 -0.09 0.04 0.02 0.34 0.16 0.14 0.01 -0.00 0.02 -0.13 -0.02 -0.02 0.02 0.06 -0.01 -0.00 -0.16 -0.13 -0.03 0.01 -0.02 -0.06 0.16 -0.02 0.02 -0.02 0.01 0.00 0.01 -0.02 -0.03 0.00 -0.03 -0.09 0.16 0.08 -0.01 -0.00 -0.01 -0.11 -0.12 -0.19 0.27 0.06 -0.11 -0.09 -0.01 0.11 -0.01 -0.02 0.09 -0.21 -0.17 0.40 0.01 0.02 0.02 -0.07 -0.08 -0.04 0.01 -0.02 0.01 0.21 -0.03 -0.33 0.06 0.02 0.09 -0.15 0.34 -0.02 0.01 0.01 -0.01 -0.05 -0.02 0.11 0.00 -0.01 -0.01 -0.05 0.04 -0.09 -0.04 -0.01 -0.00 0.46 0.16 0.10 0.02 -0.02 0.02 0.06 0.01 0.08 -0.13 0.17 -0.09 -0.04 -0.06 -0.01 -0.15 0.02 -0.09 0.08 0.21 -0.22 -0.01 -0.00 -0.01 0.04 0.02 0.01 0.01 -0.03 -0.00 0.48 0.00 -0.08 0.02 0.00 -0.01 -0.23 0.50 -0.08 0.00 0.01 -0.01 -0.03 -0.22 0.15 0.00 0.00 0.00 -0.01 0.04 -0.01 -0.01 0.01 0.03 -0.27 -0.27 -0.17 0.02 -0.00 -0.00 0.12 0.13 0.15 -0.32 0.11 -0.02 0.41 0.21 -0.31 0.03 0.05 -0.20 -0.01 -0.24 0.08 0.02 -0.01 -0.00 -0.04 0.15 0.05 0.01 -0.00 0.02 0.03 -0.02 -0.16 -0.20 -0.03 -0.19 -0.05 0.10 -0.04 -0.02 0.01 -0.01 -0.00 -0.03 -0.02 -0.02 -0.01 0.02 0.17 -0.28 0.31 -0.02 -0.00 0.00 0.22 0.10 0.07 -0.02 0.01 -0.00 -0.05 -0.35 -0.04 0.32 0.01 -0.06 0.04 -0.02 -0.06 -0.17 -0.04 0.16 -0.03 0.13 0.02 0.02 -0.02 0.01 -0.27 0.54 0.15 -0.01 0.00 0.00 0.02 0.01 0.07 0.10 0.01 -0.47 -0.01 -0.02 -0.02 0.01 0.01 -0.01 0.07 -0.06 -0.09 -0.01 -0.01 0.02 0.05 0.09 0.17 0.01 -0.00 -0.00 -0.07 -0.02 -0.02 -0.02 -0.02 0.03 -0.21 -0.10 -0.29 0.40 0.10 -0.15 0.34 0.26 -0.16 -0.09 0.01 -0.00 -0.05 0.25 0.02 0.01 0.04 0.01 0.10 -0.31 -0.09 -0.00 0.00 -0.00 0.04 0.02 0.14 -0.15 0.01 0.25 0.00 -0.04 -0.02 -0.01 0.01 -0.01 0.04 -0.05 -0.07 -0.03 -0.02 -0.01 0.13 -0.21 0.24 0.02 -0.01 -0.01 -0.17 -0.05 -0.04 -0.02 0.00 -0.01 -0.02 0.01 -0.02 0.06 -0.15 0.09 0.10 0.05 -0.07 0.52 -0.08 0.37 0.04 0.09 -0.09 0.01 -0.00 0.00 -0.05 0.06 0.01 -0.00 -0.03 0.00 0.08 -0.03 -0.11 -0.10 -0.01 -0.07 -0.09 0.11 -0.06 -0.01 -0.00 -0.02 -0.23 0.53 0.15 -0.00 0.01 0.02 -0.02 -0.22 -0.09 0.01 0.01 0.01 -0.11 -0.12 -0.08 0.02 0.01 -0.03 0.09 0.05 0.10 -0.09 -0.23 0.17 0.06 0.05 -0.01 -0.35 -0.16 0.62 0.09 -0.15 -0.11 -0.01 0.01 -0.00 0.09 -0.14 -0.04 -0.00 -0.01 0.02 0.03 -0.02 -0.13 -0.03 0.00 0.12 -0.07 0.07 -0.07 0.01 0.02 -0.02 0.16 0.04 -0.30 -0.00 -0.02 -0.02 0.10 0.21 0.24 -0.01 0.01 0.01 0.02 -0.02 -0.01 0.02 -0.02 -0.02 0.06 0.20 0.04 -0.25 0.06 -0.03 -0.05 -0.03 0.04 0.13 0.00 0.01 -0.31 0.49 0.39 0.00 -0.01 0.00 -0.02 0.02 0.01 -0.01 -0.01 0.01 0.19 0.02 0.25 -0.01 -0.01 -0.03 -0.08 0.04 -0.08 -0.01 -0.01 0.02 0.17 0.21 -0.40 0.01 -0.00 -0.01 0.02 0.12 0.06 0.01 -0.02 -0.02 0.02 0.06 0.04 0.01 -0.01 -0.02 0.07 0.06 0.07 -0.13 -0.04 0.04 0.03 -0.02 -0.06 -0.22 -0.09 0.35 -0.12 0.08 0.17 0.01 0.00 -0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.04 0.13 0.06 0.47 -0.24 -0.02 -0.04 0.09 -0.07 0.12 0.02 0.02 -0.04 -0.22 -0.21 0.50 0.01 0.00 0.01 -0.03 -0.11 -0.10 -0.00 -0.01 -0.02 0.07 0.14 0.08 -0.01 0.02 0.00 0.03 -0.19 0.07 0.06 -0.02 0.02 0.06 0.09 0.02 0.20 0.02 -0.06 0.12 -0.37 -0.13 -0.02 0.00 -0.01 0.04 -0.01 -0.00 -0.01 -0.02 -0.02 0.34 0.07 0.59 0.40 0.04 0.11 -0.06 0.11 -0.03 -0.01 -0.00 0.00 0.02 0.11 -0.11 -0.02 -0.00 -0.01 0.03 0.00 0.08 -0.02 0.01 -0.02 0.09 0.15 0.08 0.01 0.01 -0.02 0.16 -0.25 0.24 -0.14 -0.00 0.02 0.13 0.15 -0.02 0.04 -0.01 0.02 -0.13 0.29 0.16 -0.03 0.00 -0.01 0.10 -0.03 0.00 0.00 0.01 -0.00 -0.15 -0.02 -0.21 0.59 0.06 0.17 0.06 -0.08 0.04 0.00 -0.01 -0.02 -0.17 -0.00 0.30 -0.03 -0.01 -0.01 0.08 0.09 0.22 0.01 -0.01 0.00 -0.02 -0.04 -0.02 0.01 -0.01 0.01 -0.21 0.51 -0.35 0.01 -0.00 0.01 -0.02 -0.01 0.03 0.13 -0.01 -0.02 0.04 -0.07 -0.04 0.00 -0.02 0.01 -0.12 0.05 0.02 0.00 0.00 -0.01 0.01 0.01 0.05 0.10 -0.01 -0.07 0.02 -0.00 0.03 -0.01 -0.02 -0.02 -0.16 0.00 0.25 0.00 -0.02 -0.02 0.15 0.48 0.41 0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.01 -0.01 0.01 -0.16 0.43 -0.28 -0.07 -0.02 0.03 0.11 0.10 -0.05 -0.19 -0.03 0.16 0.00 0.00 0.00 -0.01 -0.03 -0.00 -0.11 0.17 0.05 0.00 0.00 0.00 -0.02 -0.00 -0.03 0.51 0.03 0.05 0.00 -0.01 -0.00 0.01 0.02 0.00 0.09 -0.10 -0.09 -0.02 0.01 0.02 -0.12 -0.42 -0.30 0.00 0.00 -0.00 -0.02 -0.01 -0.01 0.03 0.02 0.01 -0.16 -0.26 -0.27 -0.31 -0.05 0.10 0.06 0.02 -0.05 -0.03 0.00 -0.02 -0.11 -0.28 0.35 -0.00 0.01 0.02 0.04 -0.19 -0.06 0.03 -0.02 -0.01 -0.33 -0.01 0.14 0.04 0.02 -0.26 -0.10 0.28 0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 -0.00 -0.01 0.01 -0.05 0.07 -0.07 0.03 0.03 -0.02 -0.35 -0.14 -0.10 0.02 0.01 0.01 -0.12 -0.16 -0.18 -0.19 -0.03 0.06 0.13 0.06 -0.11 0.07 0.00 0.01 0.03 0.05 -0.08 -0.01 0.02 0.03 0.06 -0.31 -0.10 -0.04 0.02 0.01 0.49 0.03 -0.21 0.09 0.03 -0.42 0.15 -0.41 -0.00 -0.00 0.00 0.00 0.02 -0.06 -0.02 -0.00 -0.01 0.02 -0.11 0.16 -0.16 -0.01 -0.00 0.00 0.07 0.03 0.02 -0.01 -0.01 -0.00 0.07 0.15 0.14 0.16 0.03 -0.05 0.29 0.13 -0.23 -0.15 0.01 -0.08 0.07 0.21 -0.23 -0.01 0.01 0.02 0.03 -0.16 -0.05 0.02 -0.01 -0.01 -0.30 -0.02 0.14 0.06 0.01 -0.21 -0.09 0.25 -0.00 0.01 -0.01 0.01 -0.04 0.18 0.01 -0.00 -0.03 0.03 -0.22 0.36 -0.31 -0.02 -0.02 0.01 0.24 0.10 0.07 0.02 0.01 0.01 -0.16 -0.20 -0.26 -0.25 -0.04 0.09 -0.23 -0.10 0.18 -0.08 0.00 -0.01 0.11 0.33 -0.34 -0.00 0.01 0.01 0.02 -0.12 -0.04 0.01 -0.01 -0.00 -0.19 -0.02 0.08 0.04 0.02 -0.18 -0.06 0.15 0.00 0.01 -0.00 -0.00 -0.02 0.08 0.02 0.00 0.02 -0.02 0.17 -0.31 0.23 -0.03 -0.03 0.01 0.34 0.14 0.10 0.03 0.02 0.01 -0.16 -0.27 -0.29 -0.29 -0.04 0.09 0.15 0.06 -0.12 -0.23 0.02 -0.13 0.03 0.05 -0.06 0.02 -0.02 -0.03 -0.07 0.35 0.11 -0.01 0.00 0.00 0.11 0.01 -0.02 -0.16 -0.05 0.49 0.02 -0.07 -0.00 0.02 -0.02 0.01 -0.09 0.29 0.03 -0.00 -0.02 0.01 -0.11 0.22 -0.13 -0.01 -0.00 0.00 0.06 0.03 0.02 -0.01 -0.01 -0.00 0.06 0.13 0.11 0.11 0.03 -0.04 -0.11 -0.05 0.08 -0.55 0.03 -0.22 -0.03 -0.13 0.12 -0.01 0.00 0.01 0.02 -0.12 -0.04 -0.01 0.00 0.00 0.17 0.01 -0.02 0.07 0.02 -0.18 0.03 -0.10 -0.01 0.04 -0.03 0.01 -0.18 0.59 0.08 -0.00 0.01 -0.01 0.09 -0.17 0.11 0.01 0.01 -0.00 -0.11 -0.04 -0.03 0.03 0.00 -0.02 -0.53 0.01 0.33 -0.00 -0.03 -0.04 -0.03 0.03 -0.02 0.01 -0.07 -0.02 -0.07 -0.01 -0.04 0.00 -0.03 -0.00 -0.01 -0.02 0.05 -0.00 0.00 0.00 0.00 -0.04 0.00 -0.06 0.54 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.06 0.02 0.03 -0.03 -0.00 0.02 0.47 0.08 -0.25 0.00 0.00 0.00 0.00 -0.00 0.01 -0.04 -0.00 0.02 0.58 -0.01 -0.36 0.00 0.03 0.05 -0.04 0.03 -0.02 0.01 -0.01 -0.00 0.08 0.02 0.04 0.00 -0.00 0.00 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.07 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.09 0.02 0.04 -0.04 -0.01 0.02 0.63 0.09 -0.32 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.01 0.29 -0.01 -0.19 0.00 0.02 0.03 0.02 -0.00 0.00 -0.00 0.03 0.01 0.04 0.01 0.02 0.01 -0.05 -0.00 -0.01 -0.04 0.06 0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.08 0.82 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 -0.01 -0.03 0.02 0.00 -0.01 -0.37 -0.04 0.19 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.08 0.01 0.05 0.01 -0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.05 -0.01 0.45 0.09 0.24 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.05 0.00 -0.06 0.75 -0.08 -0.00 0.00 0.00 -0.08 -0.04 0.04 0.02 0.01 0.01 -0.29 -0.08 -0.17 -0.00 -0.00 0.00 0.06 0.01 -0.03 -0.03 -0.01 -0.01 -0.01 0.05 -0.07 0.00 -0.00 -0.00 -0.07 0.00 0.05 0.01 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.12 -0.04 0.69 0.13 0.38 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.00 0.03 -0.36 0.04 -0.00 -0.00 0.00 0.05 0.02 -0.02 -0.02 0.00 -0.01 0.36 0.10 0.20 0.00 0.00 -0.00 -0.07 -0.01 0.04 -0.04 -0.01 -0.02 -0.02 0.05 -0.09 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.02 -0.12 -0.04 -0.19 -0.03 -0.10 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.00 -0.03 0.51 -0.05 -0.00 0.00 0.00 -0.04 -0.03 0.03 -0.04 -0.00 -0.02 0.69 0.18 0.38 0.00 0.00 -0.00 -0.09 -0.01 0.04 0.01 0.00 0.01 0.01 -0.01 0.02 0.00 -0.00 -0.00 -0.05 0.00 0.04 0.01 0.02 0.02 -0.01 0.01 -0.00 -0.02 0.95 0.24 0.08 0.01 0.05 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.05 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.06 -0.02 0.12 0.01 0.06 -0.00 -0.00 0.00 0.04 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.02 -0.02 -0.00 -0.04 -0.05 -0.06 -0.02 0.01 0.13 0.59 0.79 -0.01 0.01 -0.00 -0.00 -0.03 -0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.02 0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.05 0.07 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.03 -0.04 0.12 -0.11 0.08 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.03 -0.05 -0.16 -0.34 0.90 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.06 -0.03 0.02 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.05 -0.07 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.03 -0.03 0.02 -0.00 -0.00 -0.00 -0.03 -0.01 -0.01 -0.00 -0.00 0.00 0.01 0.02 -0.05 -0.05 -0.03 0.03 -0.03 0.11 0.00 -0.00 0.00 0.00 0.82 0.33 -0.41 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.08 -0.12 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.64 -0.59 0.42 0.00 0.01 0.00 0.01 0.00 0.00 -0.00 -0.01 0.01 0.03 0.06 -0.16 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 -0.03 -0.01 0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.04 0.04 -0.02 0.04 0.02 -0.04 -0.00 0.00 -0.01 0.00 -0.07 0.11 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.05 -0.07 -0.07 0.06 -0.05 -0.00 0.02 0.00 0.10 0.04 0.03 0.00 0.00 -0.01 -0.01 -0.03 0.08 -0.01 -0.01 0.00 -0.00 0.03 -0.00 0.00 -0.01 -0.00 0.13 0.05 -0.06 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.05 0.03 -0.54 0.80 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 298.150 1.00000 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 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 108.06339 928.21067 1627.24518 2226.36454 1.0 -0.00198 -4.1E-4 0.00198 0.99996 -0.00875 4.3E-4 0.00875 0.99996 asymmetric 1 0.09331 0.05323 0.03890 1.94432 1.10908 0.81062 393708.1 43.17 60.59 87.67 112.16 142.34 235.30 275.16 292.89 302.92 345.91 358.33 381.89 383.84 424.90 435.44 448.23 469.81 580.68 607.98 670.15 687.82 724.26 820.27 924.15 1104.22 1149.59 1260.54 1291.41 1358.69 1535.36 2344.80 2362.76 2367.09 2398.94 2425.30 2474.48 4640.57 4764.78 4848.11 5018.28 5108.28 5136.62 5344.00 5580.83 5591.01 5592.74 5593.95 5596.23 0.149956 0.164683 0.165627 0.108947 -458.694063 -458.679336 -458.678392 -458.735072 103.340 49.038 119.294 0.000 0.000 0.000 0.889 2.981 39.949 0.889 2.981 29.599 101.563 43.076 49.746 1 0.594 1.984 5.829 2 0.595 1.980 5.157 3 0.597 1.973 4.427 4 0.599 1.964 3.942 5 0.604 1.950 3.475 6 0.623 1.887 2.508 7 0.634 1.852 2.216 8 0.639 1.835 2.101 9 0.643 1.825 2.039 10 0.657 1.779 1.800 11 0.662 1.764 1.737 12 0.671 1.736 1.626 13 0.672 1.734 1.617 14 0.690 1.682 1.443 15 0.694 1.669 1.402 16 0.700 1.652 1.354 17 0.710 1.622 1.277 18 0.769 1.462 0.950 19 0.785 1.421 0.883 20 0.823 1.326 0.749 21 0.835 1.299 0.715 22 0.859 1.242 0.650 23 0.926 1.096 0.504 0.772646e-50 -50.112019 -115.387188 0.728898e+19 18.862667 43.432895 0.266573e-63 -63.574184 -146.384969 1 0.690091e+01 0.838907 1.931654 2 0.491232e+01 0.691286 1.591745 3 0.338861e+01 0.530022 1.220420 4 0.264272e+01 0.422051 0.971809 5 0.207488e+01 0.316994 0.729905 6 0.123479e+01 0.091594 0.210903 7 0.104603e+01 0.019544 0.045001 8 0.978149e+00 -0.009595 -0.022094 9 0.943177e+00 -0.025407 -0.058501 10 0.815423e+00 -0.088617 -0.204049 11 0.784020e+00 -0.105673 -0.243321 12 0.729803e+00 -0.136795 -0.314981 13 0.725596e+00 -0.139305 -0.320762 14 0.645659e+00 -0.189997 -0.437483 15 0.627445e+00 -0.202424 -0.466099 16 0.606433e+00 -0.217217 -0.500161 17 0.573429e+00 -0.241520 -0.556121 18 0.440464e+00 -0.356090 -0.819927 19 0.414709e+00 -0.382257 -0.880179 20 0.363423e+00 -0.439588 -1.012189 21 0.350424e+00 -0.455406 -1.048612 22 0.325510e+00 -0.487436 -1.122362 23 0.269925e+00 -0.568758 -1.309613 0.251479e+06 5.400502 12.435114 1 0.741900e+01 0.870346 2.004045 2 0.543770e+01 0.735415 1.693356 3 0.392530e+01 0.593873 1.367443 4 0.318960e+01 0.503737 1.159897 5 0.263428e+01 0.420662 0.968609 6 0.183218e+01 0.262969 0.605508 7 0.165939e+01 0.219947 0.506448 8 0.159853e+01 0.203722 0.469086 9 0.156751e+01 0.195211 0.449490 10 0.145651e+01 0.163314 0.376044 11 0.142989e+01 0.155301 0.357594 12 0.138465e+01 0.141341 0.325450 13 0.138119e+01 0.140252 0.322943 14 0.131662e+01 0.119462 0.275071 15 0.130230e+01 0.114712 0.264133 16 0.128598e+01 0.109233 0.251519 17 0.126080e+01 0.100647 0.231749 18 0.116634e+01 0.066825 0.153870 19 0.114960e+01 0.060548 0.139416 20 0.111812e+01 0.048490 0.111651 21 0.111057e+01 0.045546 0.104874 22 0.109662e+01 0.040057 0.092234 23 0.106821e+01 0.028655 0.065982 0.100000e+01 0.000000 0.000000 0.441542e+08 7.644972 17.603198 0.656438e+06 5.817194 13.394583 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1947 2.5436 -0.1032 2.5531 -35.2559 -36.0560 -37.7080 -0.7247 -0.3845 -3.6832 1.0840 0.2840 -1.3680 -0.7247 -0.3845 -3.6832 -8.8679 11.4499 -1.6579 4.5963 -26.3519 -3.2798 3.1913 24.8544 1.3789 1.7162 -853.5505 -478.1693 -129.1046 8.8681 -13.6679 -19.3044 -6.8859 -2.4017 1.5602 -198.5232 -169.1710 -92.7117 -58.7750 7.1733 3.2086 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8440189 1.252E-9 1.769E-5 0.1499555 0.1646829 -458.679336 -458.6783918 -458.7350721 -1.5808648,-0.8312826,2.4121474,-2.0309898,-0.129543,-0.2985058 C01 [X(H12O6)] -0.5537196 -0.2149193 -0.8100518 -0.6796986 0.1877755 0.0239758 0.1578899 -0.9266525 -0.0727802 0.0180687 -0.0654337 -0.7684233 0.2699924 -0.2029476 0.0148598 -0.2493269 0.9780164 0.0473031 0.0215006 0.0138509 0.3011173 0.1927652 -0.0307097 -0.0047161 0.0180056 0.2921915 -0.0015135 -0.0052908 -0.0009553 0.32125 0.3022969 0.0267699 0.0002119 0.0139817 0.3231278 0.0488523 0.0264172 -0.0111701 0.1720564 0.3883249 0.0531927 0.158426 0.0301424 0.2844987 0.0113638 0.1231237 0.0060311 0.423713 0.6899846 -0.1067013 -0.2251254 -0.0639779 0.3005946 0.0861561 -0.236942 0.0929461 0.3679674 -0.7376705 0.1656258 -0.1815628 0.1418722 -0.7815806 -0.1715369 -0.1696625 -0.1152849 -0.8172519 0.3278379 -0.0643831 0.0347872 -0.0353853 0.2079935 0.0527781 0.0068206 0.008642 0.267805 -0.9068174 -0.0184623 -0.019324 -0.0748075 -0.4485824 -0.0409905 -0.02262 -0.0281956 -0.8126165 0.4966139 0.0660202 0.2419844 0.0691897 0.2356053 0.0406685 0.2387048 0.0546436 0.6233321 0.4580011 0.0296726 0.295491 0.0339627 0.2771402 0.1448845 0.3035984 0.1509627 0.7911576 0.3070928 0.0458508 -0.0122082 0.0902924 0.1964044 0.0000778 0.015277 -0.0357093 0.2927117 -0.900208 0.1740795 0.0066052 0.1689283 -0.8574634 -0.009968 -0.0107843 0.0110808 -0.6591226 0.695984 -0.1610722 -0.165529 -0.1015172 0.285436 0.0442364 -0.1428786 0.044071 0.3658202 -0.7727056 0.1012374 -0.155703 0.11838 -0.9559997 -0.1537636 -0.170574 -0.0753384 -0.6200284 0.4424308 -0.2873359 0.0010768 -0.3108284 0.8932931 0.0771298 -0.0049715 0.0506866 0.2204281 -0.852327 -0.0022779 0.056037 -0.0175703 -0.6042504 -0.1941847 0.0342703 -0.1640068 -0.7003263 0.2781026 0.0236656 -0.0692866 0.0107685 0.3002274 0.0912869 -0.0240576 0.0631794 0.2304102 53.7935072|-4.0382726|51.7311589|1.6163661|2.9479537|52.6505594 -0.000021449 -0.000001498 0.000014329 0.000014488 -0.000005102 -0.000016415 0.000005403 -0.000000297 0.000002947 -0.000011143 0.000004945 -0.000011437 -0.000009956 -0.000012383 -0.000014510 0.000016967 0.000011115 0.000010635 0.000000550 0.000046821 0.000024520 -0.000000378 -0.000021585 -0.000005387 0.000036312 -0.000032959 -0.000005722 -0.000030002 0.000009024 0.000017316 -0.000024860 -0.000027177 -0.000031099 0.000002809 0.000016778 -0.000003625 0.000001449 0.000004249 0.000010704 -0.000025241 0.000012767 -0.000002470 0.000024511 0.000001147 0.000046219 0.000012149 -0.000001408 -0.000013059 0.000019129 -0.000002515 -0.000015881 -0.000010736 -0.000001920 -0.000007064 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:-1.2693,-1.003,-.7187;-1.6461,-.0879,-.7895;-2.0138,-1.6118,-.7357;-1.0699,2.4761,2.3319;-.232,-.7021,.9556;.2674,-1.3889,-1.5655;-2.1699,1.5116,-.6666;-2.0469,2.1518,-1.373;2.7072,-.8807,.3116;2.2973,-1.1556,-.5351;-1.7149,1.8833,.1306;3.2744,-1.6077,.5833;.3267,-.245,1.6046;1.2413,-.4115,1.2984;-.726,2.2124,1.4741;-.2416,1.3587,1.6149;1.1791,-1.5761,-1.8708;1.2613,-1.1769,-2.7413; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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:-1.2693,-1.003,-.7187;-1.6461,-.0879,-.7895;-2.0138,-1.6118,-.7357;-1.0699,2.4761,2.3319;-.232,-.7021,.9556;.2674,-1.3889,-1.5655;-2.1699,1.5116,-.6666;-2.0469,2.1518,-1.373;2.7072,-.8807,.3116;2.2973,-1.1556,-.5351;-1.7149,1.8833,.1306;3.2744,-1.6077,.5833;.3267,-.245,1.6046;1.2413,-.4115,1.2984;-.726,2.2124,1.4741;-.2416,1.3587,1.6149;1.1791,-1.5761,-1.8708;1.2613,-1.1769,-2.7413; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-solo CONF18 gas 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 30 285.8501746388 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) -0.0132284059 0.000000 0.992259 0.000000 0.961898 1.568598 0.000000 4.631439 4.080314 5.197319 0.000000 1.992428 2.328590 2.619730 3.563283 0.000000 1.796505 2.440619 2.437706 5.649435 2.660268 0.000000 2.671560 1.687514 3.128060 3.336364 3.359665 3.893780 0.000000 3.314469 2.348852 3.817317 3.845195 4.106151 4.234343 0.961211 0.000000 4.109657 4.559928 4.890811 5.442109 3.014307 3.119983 5.519663 5.885181 0.000000 3.574552 4.093341 4.339832 5.722534 2.970782 2.288288 5.204548 5.523834 0.980116 0.000000 3.041546 2.176439 3.613278 2.369200 3.092561 4.184962 0.990328 1.562994 5.218067 5.077046 0.000000 4.765045 5.329719 5.450230 6.213508 3.640556 3.702263 6.397857 6.802676 0.961245 1.552417 6.106171 0.000000 2.918789 3.106165 3.580940 3.143848 0.970693 3.370639 3.804853 4.499340 2.782631 3.048112 3.297047 3.404239 0.000000 3.274419 3.577938 4.021752 3.840382 1.540389 3.178899 4.381378 4.951689 1.828304 2.242879 3.920430 2.464806 0.978842 0.000000 3.929685 3.355841 4.600671 0.961045 3.001131 4.816127 2.675592 3.139154 4.765030 4.951838 1.700395 5.602606 2.676508 3.284227 0.000000 3.475577 3.137900 4.182131 1.564894 2.163689 4.233547 2.991186 3.579849 3.925396 4.170140 2.156193 4.714365 1.701420 2.330858 0.991573 0.000000 2.765955 3.371381 3.388922 6.256298 3.277814 0.979517 4.711687 4.955001 2.753499 1.791969 4.934453 3.227061 3.817981 3.376984 5.400973 4.772986 0.000000 3.244249 3.667279 3.865003 6.672057 4.015309 1.554134 4.827611 4.888441 3.390949 2.437363 5.144994 3.910357 4.541875 4.111592 5.762492 5.259664 0.961141 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:.111,1.5275,.8831;.9575,1.511,.3657;.2591,2.1033,1.6393;2.9143,-2.05,-.0076;-.0611,-.4437,1.1166;-1.4562,1.5298,.0048;2.3963,1.2141,-.4647;2.5528,1.532,-1.3582;-2.4711,-1.3886,-.4277;-2.5466,-.4149,-.5104;2.4895,.2287,-.4978;-3.2886,-1.687,-.0196;-.0234,-1.3882,.8957;-.8694,-1.5645,.4361;2.2933,-1.4595,-.4427;1.4242,-1.5728,.0209;-2.3131,1.3604,-.4384;-2.32,1.9021,-1.2323; 1.9443228 1.1090776 0.8106225 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= 5.29D-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 -458.844018918765 -458.844018919 1 4.573833319472e+02 -1.657307292989e+03 4.552429958904e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT40.100S Fri Sep 30 02:16:14 2022 -19.14436 -19.13248 -19.13134 -19.11992 -19.11950 -19.10691 -1.03794 -1.02378 -1.01858 -1.00981 -1.00529 -0.99009 -0.56115 -0.55015 -0.54588 -0.53491 -0.53073 -0.51646 -0.44723 -0.42006 -0.40936 -0.39581 -0.38238 -0.36051 -0.34101 -0.32998 -0.32849 -0.31906 -0.31409 -0.30590 -0.00121 0.03034 0.04030 0.05118 0.05886 0.10087 0.10529 0.11733 0.11881 0.13731 0.13762 0.14752 0.15320 0.16937 0.17675 0.18058 0.19182 0.20401 0.21532 0.21747 0.22624 0.23610 0.24426 0.25016 0.25994 0.26840 0.27416 0.28015 0.28199 0.29765 0.30206 0.33402 0.34617 0.36881 0.39983 0.43777 0.48595 0.48954 0.49418 0.50618 0.52804 0.54877 0.57852 0.58679 0.59377 0.60998 0.62571 0.64957 0.91161 0.92814 0.93114 0.94500 0.96662 0.97556 0.99107 1.00394 1.01242 1.02643 1.04709 1.05644 1.06105 1.07422 1.07685 1.08628 1.10495 1.11998 1.20348 1.24911 1.25712 1.26223 1.27077 1.27716 1.29187 1.32333 1.33828 1.35152 1.37262 1.38349 1.39570 1.40364 1.43574 1.43898 1.46605 1.50828 1.54430 1.55775 1.58859 1.62104 1.62898 1.65042 1.70165 1.74697 1.75790 1.78028 1.78482 1.83095 2.01232 2.01477 2.02005 2.02510 2.03174 2.18783 2.28642 2.29143 2.29669 2.31206 2.31465 2.36518 2.46544 2.49021 2.49085 2.49727 2.50765 2.63303 2.67180 2.69305 2.70095 2.70325 2.74266 2.77178 3.07275 3.08589 3.09197 3.10192 3.10956 3.11887 3.13535 3.14600 3.18081 3.18801 3.19853 3.23838 3.28949 3.30030 3.30269 3.31487 3.32528 3.36473 3.65916 3.68120 3.68282 3.72123 3.72808 3.75881 3.87243 3.88821 3.89015 3.90112 3.91405 3.93877 4.95554 4.97427 4.98240 4.98897 5.00022 5.01635 5.35730 5.36965 5.37495 5.39248 5.40437 5.46374 5.63752 5.64443 5.65281 5.65944 5.67329 5.71095 49.85891 49.87109 49.87765 49.89661 49.90657 49.93761 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 -0.762318 0.444520 0.289902 0.273297 0.331426 0.401539 -0.690746 0.274353 -0.670074 0.396925 0.418063 0.266406 -0.696801 0.402870 -0.692055 0.409669 -0.667453 0.270476 -0.00000 0.1947 2.5436 -0.1032 2.5531 -35.2559 -36.0560 -37.7080 -0.7247 -0.3845 -3.6832 1.0840 0.2840 -1.3680 -0.7247 -0.3845 -3.6832 -8.8679 11.4499 -1.6579 4.5964 -26.3519 -3.2798 3.1913 24.8544 1.3789 1.7162 -853.5506 -478.1693 -129.1046 8.8681 -13.6679 -19.3045 -6.8859 -2.4017 1.5602 -198.5232 -169.1710 -92.7117 -58.7750 7.1733 3.2086 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-109 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8440189 RMSD=2.005e-09 Dipole=-0.55372,-0.2149192,-0.8100516 Quadrupole=-1.5808627,-0.8312858,2.4121485,-2.0309883,-0.1295423,-0.2985058 PG=C01 [X(H12O6)] 0 -1.2692823174 -1.0030379277 -0.7186990194 0 -1.6461394437 -0.08786376 -0.7895031773 0 -2.013833264 -1.6118083057 -0.7357111905 0 -1.0699401931 2.4761199026 2.3318664663 0 -0.2320437754 -0.7020616296 0.955611963 0 0.2674487879 -1.3889004158 -1.565456252 0 -2.1699275549 1.5115910146 -0.6666391637 0 -2.0468765409 2.1517935794 -1.3729856754 0 2.7072444731 -0.8806657868 0.3116136921 0 2.2972912445 -1.1556141885 -0.5351270441 0 -1.7149467222 1.8833298256 0.1305765435 0 3.2743704865 -1.6076642523 0.5833381841 0 0.3266634816 -0.2449705296 1.6045790241 0 1.2413466547 -0.4115128502 1.298393729 0 -0.7260063533 2.2123768981 1.4741041838 0 -0.2415534719 1.3587298152 1.6148521833 0 1.1791333372 -1.576082053 -1.8708223353 0 1.2613476407 -1.176911715 -2.7412791051 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 geom=checkguess=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:-1.2693,-1.003,-.7187;-1.6461,-.0879,-.7895;-2.0138,-1.6118,-.7357;-1.0699,2.4761,2.3319;-.232,-.7021,.9556;.2674,-1.3889,-1.5655;-2.1699,1.5116,-.6666;-2.0469,2.1518,-1.373;2.7072,-.8807,.3116;2.2973,-1.1556,-.5351;-1.7149,1.8833,.1306;3.2744,-1.6077,.5833;.3267,-.245,1.6046;1.2413,-.4115,1.2984;-.726,2.2124,1.4741;-.2416,1.3587,1.6149;1.1791,-1.5761,-1.8708;1.2613,-1.1769,-2.7413; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF18 gas 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 30 285.8501746388 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) -0.0132284059 0.000000 0.992259 0.000000 0.961898 1.568598 0.000000 4.631439 4.080314 5.197319 0.000000 1.992428 2.328590 2.619730 3.563283 0.000000 1.796505 2.440619 2.437706 5.649435 2.660268 0.000000 2.671560 1.687514 3.128060 3.336364 3.359665 3.893780 0.000000 3.314469 2.348852 3.817317 3.845195 4.106151 4.234343 0.961211 0.000000 4.109657 4.559928 4.890811 5.442109 3.014307 3.119983 5.519663 5.885181 0.000000 3.574552 4.093341 4.339832 5.722534 2.970782 2.288288 5.204548 5.523834 0.980116 0.000000 3.041546 2.176439 3.613278 2.369200 3.092561 4.184962 0.990328 1.562994 5.218067 5.077046 0.000000 4.765045 5.329719 5.450230 6.213508 3.640556 3.702263 6.397857 6.802676 0.961245 1.552417 6.106171 0.000000 2.918789 3.106165 3.580940 3.143848 0.970693 3.370639 3.804853 4.499340 2.782631 3.048112 3.297047 3.404239 0.000000 3.274419 3.577938 4.021752 3.840382 1.540389 3.178899 4.381378 4.951689 1.828304 2.242879 3.920430 2.464806 0.978842 0.000000 3.929685 3.355841 4.600671 0.961045 3.001131 4.816127 2.675592 3.139154 4.765030 4.951838 1.700395 5.602606 2.676508 3.284227 0.000000 3.475577 3.137900 4.182131 1.564894 2.163689 4.233547 2.991186 3.579849 3.925396 4.170140 2.156193 4.714365 1.701420 2.330858 0.991573 0.000000 2.765955 3.371381 3.388922 6.256298 3.277814 0.979517 4.711687 4.955001 2.753499 1.791969 4.934453 3.227061 3.817981 3.376984 5.400973 4.772986 0.000000 3.244249 3.667279 3.865003 6.672057 4.015309 1.554134 4.827611 4.888441 3.390949 2.437363 5.144994 3.910357 4.541875 4.111592 5.762492 5.259664 0.961141 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:.111,1.5275,.8831;.9575,1.511,.3657;.2591,2.1033,1.6393;2.9143,-2.05,-.0076;-.0611,-.4437,1.1166;-1.4562,1.5298,.0048;2.3963,1.2141,-.4647;2.5528,1.532,-1.3582;-2.4711,-1.3886,-.4277;-2.5466,-.4149,-.5104;2.4895,.2287,-.4978;-3.2886,-1.687,-.0196;-.0234,-1.3882,.8957;-.8694,-1.5645,.4361;2.2933,-1.4595,-.4427;1.4242,-1.5728,.0209;-2.3131,1.3604,-.4384;-2.32,1.9021,-1.2323; 1.9443228 1.1090776 0.8106225 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= 5.29D-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 -458.844018918765 -458.844018919 1 4.573833319472e+02 -1.657307292989e+03 4.552429958904e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.4555 166.30 0.0300 0.000 30 31 0.69615 -458.570033586 2 Singlet-A 7.6966 161.09 0.0363 0.000 29 31 0.66418 29 32 0.15037 29 33 -0.12357 3 Singlet-A 7.8201 158.54 0.0519 0.000 28 31 0.65232 28 32 -0.16180 28 33 -0.13850 4 Singlet-A 7.8731 157.48 0.0472 0.000 27 31 0.65647 27 32 0.19657 5 Singlet-A 7.9558 155.84 0.0610 0.000 26 31 0.65791 26 32 -0.20402 6 Singlet-A 8.1362 152.39 0.0670 0.000 25 31 0.67245 25 33 0.13928 7 Singlet-A 8.3612 148.28 0.0156 0.000 28 31 0.10739 29 31 0.17149 29 32 -0.27430 29 33 0.21628 29 35 -0.14070 30 32 0.49554 30 33 -0.13277 30 35 0.10353 8 Singlet-A 8.4304 147.07 0.0097 0.000 28 32 0.15548 28 35 0.10461 29 31 -0.13885 29 32 0.31546 29 33 -0.22371 29 35 0.12729 30 32 0.43756 30 33 0.24863 9 Singlet-A 8.5267 145.41 0.0250 0.000 28 31 0.21248 28 32 0.35722 28 33 0.33203 28 35 0.20279 29 32 -0.27117 30 32 -0.17179 30 33 0.21351 10 Singlet-A 8.6141 143.93 0.0197 0.000 28 32 -0.21777 28 33 -0.12987 29 33 0.21693 30 33 0.58478 11 Singlet-A 8.7969 140.94 0.0056 0.000 24 31 -0.34248 26 31 0.17664 26 32 0.36257 26 33 0.13233 26 34 -0.19486 26 35 -0.10902 27 32 -0.26812 29 33 0.14070 12 Singlet-A 8.8235 140.52 0.0083 0.000 26 32 0.26115 27 31 -0.21937 27 32 0.49096 27 33 -0.11244 27 34 0.23850 27 35 -0.10559 29 32 0.10371 29 33 0.10840 13 Singlet-A 8.8368 140.30 0.0046 0.000 24 31 -0.17795 26 31 -0.11429 26 32 -0.26326 26 34 0.11951 28 32 0.14116 28 33 0.11038 29 32 0.33818 29 33 0.36596 29 34 0.17213 29 35 -0.13775 14 Singlet-A 8.8971 139.35 0.0091 0.000 24 31 0.45061 26 32 0.18759 27 32 -0.14936 28 32 -0.15497 28 33 0.20388 28 34 0.11761 29 32 0.25427 29 33 0.10314 30 35 0.11152 15 Singlet-A 8.9502 138.53 0.0112 0.000 24 31 -0.24213 27 32 0.10042 28 32 -0.35947 28 33 0.24203 28 34 0.16778 28 35 0.18131 30 34 0.37803 16 Singlet-A 9.0052 137.68 0.0039 0.000 24 31 0.19621 28 32 0.24407 28 33 -0.15362 28 34 -0.10554 29 33 0.12703 30 33 -0.10302 30 34 0.55373 17 Singlet-A 9.1849 134.99 0.0097 0.000 25 32 0.10445 27 33 0.20688 27 34 0.11458 28 33 -0.11736 29 33 -0.15994 29 34 0.12899 30 35 0.57628 18 Singlet-A 9.2003 134.76 0.0173 0.000 23 31 -0.14079 25 32 -0.17691 25 33 0.24847 25 34 -0.14295 27 33 -0.28545 27 34 -0.14477 27 35 0.13421 29 33 -0.21987 29 34 0.34830 29 35 -0.14326 19 Singlet-A 9.2353 134.25 0.0043 0.000 27 33 0.33798 27 34 0.20690 27 35 -0.16732 28 33 0.12229 28 35 -0.10200 29 33 -0.16763 29 34 0.33350 29 35 -0.14628 30 35 -0.29992 20 Singlet-A 9.2677 133.78 0.0062 0.000 25 31 0.10345 25 32 0.41023 25 33 -0.32496 25 34 0.18067 27 33 -0.17736 27 34 -0.16010 27 35 0.10828 29 33 -0.10979 29 34 0.23084 29 35 -0.10335 PT1230.400S Fri Sep 30 02:19:00 2022 -19.14436 -19.13248 -19.13134 -19.11992 -19.11950 -19.10691 -1.03794 -1.02378 -1.01858 -1.00981 -1.00529 -0.99009 -0.56115 -0.55015 -0.54588 -0.53491 -0.53073 -0.51646 -0.44723 -0.42006 -0.40936 -0.39581 -0.38238 -0.36051 -0.34101 -0.32998 -0.32849 -0.31906 -0.31409 -0.30590 -0.00121 0.03034 0.04030 0.05118 0.05886 0.10087 0.10529 0.11733 0.11881 0.13731 0.13762 0.14752 0.15320 0.16937 0.17675 0.18058 0.19182 0.20401 0.21532 0.21747 0.22624 0.23610 0.24426 0.25016 0.25994 0.26840 0.27416 0.28015 0.28199 0.29765 0.30206 0.33402 0.34617 0.36881 0.39983 0.43777 0.48595 0.48954 0.49418 0.50618 0.52804 0.54877 0.57852 0.58679 0.59377 0.60998 0.62571 0.64957 0.91161 0.92814 0.93114 0.94500 0.96662 0.97556 0.99107 1.00394 1.01242 1.02643 1.04709 1.05644 1.06105 1.07422 1.07685 1.08628 1.10495 1.11998 1.20348 1.24911 1.25712 1.26223 1.27077 1.27716 1.29187 1.32333 1.33828 1.35152 1.37262 1.38349 1.39570 1.40364 1.43574 1.43898 1.46605 1.50828 1.54430 1.55775 1.58859 1.62104 1.62898 1.65042 1.70165 1.74697 1.75790 1.78028 1.78482 1.83095 2.01232 2.01477 2.02005 2.02510 2.03174 2.18783 2.28642 2.29143 2.29669 2.31206 2.31465 2.36518 2.46544 2.49021 2.49085 2.49727 2.50765 2.63303 2.67180 2.69305 2.70095 2.70325 2.74266 2.77178 3.07275 3.08589 3.09197 3.10192 3.10956 3.11887 3.13535 3.14600 3.18081 3.18801 3.19853 3.23838 3.28949 3.30030 3.30269 3.31487 3.32528 3.36473 3.65916 3.68120 3.68282 3.72123 3.72808 3.75881 3.87243 3.88821 3.89015 3.90112 3.91405 3.93877 4.95554 4.97427 4.98240 4.98897 5.00022 5.01635 5.35730 5.36965 5.37495 5.39248 5.40437 5.46374 5.63752 5.64443 5.65281 5.65944 5.67329 5.71095 49.85891 49.87109 49.87765 49.89661 49.90657 49.93761 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 -0.762318 0.444520 0.289902 0.273297 0.331426 0.401539 -0.690746 0.274353 -0.670074 0.396925 0.418063 0.266406 -0.696801 0.402870 -0.692055 0.409669 -0.667453 0.270476 -0.00000 0.1947 2.5436 -0.1032 2.5531 -35.2559 -36.0560 -37.7080 -0.7247 -0.3845 -3.6832 1.0840 0.2840 -1.3680 -0.7247 -0.3845 -3.6832 -8.8679 11.4499 -1.6579 4.5964 -26.3519 -3.2798 3.1913 24.8544 1.3789 1.7162 -853.5506 -478.1693 -129.1046 8.8681 -13.6679 -19.3045 -6.8859 -2.4017 1.5602 -198.5232 -169.1710 -92.7117 -58.7750 7.1733 3.2086 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-109 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8440189 RMSD=2.005e-09 PG=C01 [X(H12O6)] 0 -1.2692823174 -1.0030379277 -0.7186990194 0 -1.6461394437 -0.08786376 -0.7895031773 0 -2.013833264 -1.6118083057 -0.7357111905 0 -1.0699401931 2.4761199026 2.3318664663 0 -0.2320437754 -0.7020616296 0.955611963 0 0.2674487879 -1.3889004158 -1.565456252 0 -2.1699275549 1.5115910146 -0.6666391637 0 -2.0468765409 2.1517935794 -1.3729856754 0 2.7072444731 -0.8806657868 0.3116136921 0 2.2972912445 -1.1556141885 -0.5351270441 0 -1.7149467222 1.8833298256 0.1305765435 0 3.2743704865 -1.6076642523 0.5833381841 0 0.3266634816 -0.2449705296 1.6045790241 0 1.2413466547 -0.4115128502 1.298393729 0 -0.7260063533 2.2123768981 1.4741041838 0 -0.2415534719 1.3587298152 1.6148521833 0 1.1791333372 -1.576082053 -1.8708223353 0 1.2613476407 -1.176911715 -2.7412791051 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 geom=checkguess=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:-1.2693,-1.003,-.7187;-1.6461,-.0879,-.7895;-2.0138,-1.6118,-.7357;-1.0699,2.4761,2.3319;-.232,-.7021,.9556;.2674,-1.3889,-1.5655;-2.1699,1.5116,-.6666;-2.0469,2.1518,-1.373;2.7072,-.8807,.3116;2.2973,-1.1556,-.5351;-1.7149,1.8833,.1306;3.2744,-1.6077,.5833;.3267,-.245,1.6046;1.2413,-.4115,1.2984;-.726,2.2124,1.4741;-.2416,1.3587,1.6149;1.1791,-1.5761,-1.8708;1.2613,-1.1769,-2.7413; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-solo CONF18 gas 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 30 285.8501746388 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) -0.0132284059 0.000000 0.992259 0.000000 0.961898 1.568598 0.000000 4.631439 4.080314 5.197319 0.000000 1.992428 2.328590 2.619730 3.563283 0.000000 1.796505 2.440619 2.437706 5.649435 2.660268 0.000000 2.671560 1.687514 3.128060 3.336364 3.359665 3.893780 0.000000 3.314469 2.348852 3.817317 3.845195 4.106151 4.234343 0.961211 0.000000 4.109657 4.559928 4.890811 5.442109 3.014307 3.119983 5.519663 5.885181 0.000000 3.574552 4.093341 4.339832 5.722534 2.970782 2.288288 5.204548 5.523834 0.980116 0.000000 3.041546 2.176439 3.613278 2.369200 3.092561 4.184962 0.990328 1.562994 5.218067 5.077046 0.000000 4.765045 5.329719 5.450230 6.213508 3.640556 3.702263 6.397857 6.802676 0.961245 1.552417 6.106171 0.000000 2.918789 3.106165 3.580940 3.143848 0.970693 3.370639 3.804853 4.499340 2.782631 3.048112 3.297047 3.404239 0.000000 3.274419 3.577938 4.021752 3.840382 1.540389 3.178899 4.381378 4.951689 1.828304 2.242879 3.920430 2.464806 0.978842 0.000000 3.929685 3.355841 4.600671 0.961045 3.001131 4.816127 2.675592 3.139154 4.765030 4.951838 1.700395 5.602606 2.676508 3.284227 0.000000 3.475577 3.137900 4.182131 1.564894 2.163689 4.233547 2.991186 3.579849 3.925396 4.170140 2.156193 4.714365 1.701420 2.330858 0.991573 0.000000 2.765955 3.371381 3.388922 6.256298 3.277814 0.979517 4.711687 4.955001 2.753499 1.791969 4.934453 3.227061 3.817981 3.376984 5.400973 4.772986 0.000000 3.244249 3.667279 3.865003 6.672057 4.015309 1.554134 4.827611 4.888441 3.390949 2.437363 5.144994 3.910357 4.541875 4.111592 5.762492 5.259664 0.961141 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:.111,1.5275,.8831;.9575,1.511,.3657;.2591,2.1033,1.6393;2.9143,-2.05,-.0076;-.0611,-.4437,1.1166;-1.4562,1.5298,.0048;2.3963,1.2141,-.4647;2.5528,1.532,-1.3582;-2.4711,-1.3886,-.4277;-2.5466,-.4149,-.5104;2.4895,.2287,-.4978;-3.2886,-1.687,-.0196;-.0234,-1.3882,.8957;-.8694,-1.5645,.4361;2.2933,-1.4595,-.4427;1.4242,-1.5728,.0209;-2.3131,1.3604,-.4384;-2.32,1.9021,-1.2323; 1.9443228 1.1090776 0.8106225 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= 3.78D-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 -458.848860968350 -458.862864744094 -0.014003775744 -458.862952435503 -0.000087691409 -458.862999418323 -0.000046982820 -458.863012029252 -0.000012610929 -458.863012141386 -0.000000112134 -458.863012168213 -0.000000026827 -458.863012170918 -0.000000002705 -458.863012170957 -0.000000000039 -458.863012171 9 4.573298710226e+02 -1.657361432685e+03 4.553316032580e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284982 LenY= 1415141657 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT426.900S Fri Sep 30 02:19:54 2022 -19.14238 -19.13141 -19.13025 -19.11936 -19.11918 -19.10658 -1.03538 -1.02150 -1.01633 -1.00782 -1.00336 -0.98831 -0.55839 -0.54778 -0.54351 -0.53302 -0.52875 -0.51487 -0.44618 -0.41967 -0.40900 -0.39528 -0.38259 -0.36078 -0.33974 -0.32946 -0.32804 -0.31905 -0.31436 -0.30598 -0.00176 0.02964 0.03924 0.05018 0.05767 0.09966 0.10555 0.11721 0.11858 0.13650 0.13690 0.14681 0.15265 0.16774 0.17521 0.17934 0.19004 0.20209 0.21308 0.21533 0.22405 0.23383 0.24079 0.24657 0.25549 0.26661 0.26929 0.27509 0.27956 0.29423 0.29874 0.32598 0.33863 0.35646 0.38043 0.42287 0.46863 0.47131 0.47382 0.48288 0.49319 0.50808 0.52345 0.53686 0.54498 0.54945 0.56176 0.56819 0.59709 0.61333 0.64627 0.67723 0.69373 0.69510 0.70526 0.71421 0.72481 0.73917 0.76005 0.78094 0.79291 0.80761 0.81253 0.82841 0.83885 0.84392 0.85043 0.85855 0.88212 0.88751 0.89621 0.91931 0.92563 0.93149 0.94470 0.97306 0.97703 1.00002 1.00800 1.02037 1.02847 1.04036 1.04251 1.04891 1.06172 1.07114 1.08290 1.10690 1.11390 1.12272 1.12382 1.13438 1.13831 1.14846 1.15176 1.18359 1.19917 1.20790 1.22549 1.24506 1.25811 1.28747 1.30961 1.31851 1.32876 1.34055 1.36946 1.37318 1.39640 1.41815 1.45551 1.46330 1.48224 1.51053 1.52881 1.53483 1.54922 1.55958 1.57045 1.57405 1.63464 1.64011 1.64488 1.68287 1.73449 1.75774 1.81615 1.83070 1.85677 1.88636 1.98839 2.02806 2.09913 2.15411 2.16892 2.19527 2.23202 2.28789 2.68280 2.70008 2.70282 2.71775 2.72880 2.73973 2.77450 2.80215 2.81881 2.85507 2.88856 2.93311 3.04340 3.07574 3.13596 3.14055 3.15538 3.17930 3.20342 3.24207 3.25394 3.25569 3.29829 3.31451 3.33021 3.33314 3.35849 3.37565 3.39022 3.39752 3.41653 3.42048 3.43959 3.45358 3.45953 3.47657 3.50424 3.50468 3.51573 3.53177 3.56527 3.58378 3.74995 3.76250 3.77703 3.79042 3.82615 3.95696 3.98165 4.00268 4.01153 4.02203 4.02659 4.11232 4.13599 4.15765 4.17731 4.18195 4.21330 4.24170 4.29426 4.30871 4.31567 4.32802 4.34412 4.37151 4.62506 4.63225 4.63352 4.63794 4.65056 4.73953 4.80069 4.82334 4.83622 4.84319 4.86611 4.87481 5.07198 5.09352 5.10074 5.10582 5.11361 5.12044 5.12455 5.15002 5.15438 5.16650 5.18922 5.23431 5.25120 5.26261 5.26953 5.27776 5.30649 5.32498 5.35259 5.36404 5.38305 5.39401 5.41397 5.42350 5.45146 5.46524 5.47492 5.48254 5.49003 5.51250 5.52939 5.56172 5.56656 5.57742 5.58879 5.59083 5.60175 5.61074 5.65226 5.68329 5.71428 5.73600 5.76686 5.78231 5.78467 5.82115 5.83235 5.89988 6.91875 6.93606 6.94930 6.98046 6.99098 6.99547 7.00099 7.02975 7.05082 7.06622 7.07250 7.12717 14.35211 14.35914 14.36417 14.36777 14.37148 14.38744 14.39218 14.40197 14.40921 14.41584 14.42264 14.43507 14.43828 14.45098 14.45976 14.47548 14.49161 14.50351 14.65529 14.65930 14.66151 14.66855 14.67158 14.68745 15.04128 15.05205 15.06110 15.06552 15.07712 15.10083 49.98633 49.99884 50.00171 50.01022 50.02905 50.05117 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 -0.740215 0.498365 0.242989 0.232802 0.345704 0.442360 -0.705682 0.227894 -0.677015 0.442666 0.475332 0.230313 -0.749369 0.420556 -0.726534 0.487256 -0.678789 0.231366 -0.00000 0.1973 2.3858 -0.1025 2.3961 -35.0089 -35.7186 -37.4553 -0.6170 -0.3865 -3.4114 1.0520 0.3424 -1.3944 -0.6170 -0.3865 -3.4114 -8.4643 10.3065 -1.6800 4.4186 -25.1729 -3.2519 3.2170 23.9591 1.3822 1.6827 -851.2018 -477.4457 -128.1555 7.6809 -13.6538 -16.7789 -6.4640 -2.3913 1.7340 -196.2833 -168.6937 -91.4959 -56.4091 7.2201 2.8350 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-109 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8630122 RMSD=8.229e-09 Dipole=-0.5225724,-0.1962857,-0.7596501 Quadrupole=-1.4330345,-0.7922418,2.2252764,-1.9289367,-0.0482271,-0.2484986 PG=C01 [X(H12O6)] 0 -1.2692823174 -1.0030379277 -0.7186990194 0 -1.6461394437 -0.08786376 -0.7895031773 0 -2.013833264 -1.6118083057 -0.7357111905 0 -1.0699401931 2.4761199026 2.3318664663 0 -0.2320437754 -0.7020616296 0.955611963 0 0.2674487879 -1.3889004158 -1.565456252 0 -2.1699275549 1.5115910146 -0.6666391637 0 -2.0468765409 2.1517935794 -1.3729856754 0 2.7072444731 -0.8806657868 0.3116136921 0 2.2972912445 -1.1556141885 -0.5351270441 0 -1.7149467222 1.8833298256 0.1305765435 0 3.2743704865 -1.6076642523 0.5833381841 0 0.3266634816 -0.2449705296 1.6045790241 0 1.2413466547 -0.4115128502 1.298393729 0 -0.7260063533 2.2123768981 1.4741041838 0 -0.2415534719 1.3587298152 1.6148521833 0 1.1791333372 -1.576082053 -1.8708223353 0 1.2613476407 -1.176911715 -2.7412791051