Gaussian 16 GINC-CIBELES2-166 LAMSABHI Optimization basicity/ CONF86 gas EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 30 30 210 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(H13O6)] C1[X(H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 95.9964 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.7165,-.0494,-.176;.2491,-.5578,.6038;.0741,.108,-.9785;-.2741,-.9707,4.911;-.699,-.1134,-2.8956;-2.8244,2.8472,-2.7952;2.8749,-1.2565,-.9674;3.711,-.7832,-.9689;-.3537,-1.3088,1.6741;-.3658,-.9424,2.5897;3.0712,-2.1625,-.7148;-1.2285,-1.6697,1.5092;-.88,.2968,-2.0463;-1.2358,1.196,-2.2334;-.5251,-.4106,4.1729;-.4262,.4959,4.4713;-1.8863,2.6865,-2.6748;-1.4515,3.5409,-2.7066;1.5524,-.5216,-.4612; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187975/Gau-16741.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187975/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicity/g #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 basicity/ CONF86 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 3 4 5 6 7 7 7 9 9 10 13 14 15 17 2 3 19 9 13 15 13 17 8 11 19 10 12 15 14 17 16 18 1.0416 1.0399 1.0015 1.4397 1.4444 0.9599 0.9604 0.9593 0.9608 0.9608 1.5954 0.9863 0.9606 1.6778 0.985 1.6851 0.9595 0.9592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 8 8 11 2 2 10 3 3 5 4 4 10 6 6 14 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 10 16 16 14 18 18 111.9913 110.9514 111.5424 106.6903 119.6711 121.3504 120.0942 116.7268 106.7251 118.2589 119.8935 106.8598 121.051 106.5736 125.6717 123.95 106.8516 128.4328 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 1 1 9 13 1 1 1 9 13 1 2 3 10 14 19 2 3 10 14 19 9 13 15 17 7 9 13 15 17 7 11 12 18 16 5 11 12 18 16 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.4025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.7549 182.1909 184.3693 178.1968 180.1346 179.3466 173.9502 181.7267 179.0743 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 19 19 2 2 19 19 2 2 12 12 3 3 5 5 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 13 13 13 13 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 18 -123.6835 14.3343 110.7955 -111.1868 -125.0643 7.6451 110.1949 -117.0957 -116.8991 108.1578 7.6382 -127.3048 -132.6211 17.0742 92.3416 -117.9631 -131.2833 39.5344 90.7337 -98.4487 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 216 A 210 A 320 216 268.8423731095 19 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= 210 RedAO= T EigKep= 5.09D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Berny optimization. local minimum Step number 25 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00073 0.00129 0.00192 0.00229 0.00231 0.00262 0.00284 0.00502 0.00580 0.01115 0.01303 0.01462 0.01524 0.01648 0.01846 0.02139 0.02763 0.03022 0.03190 0.03738 0.05028 0.06495 0.07726 0.09836 0.11524 0.12799 0.13098 0.13720 0.14076 0.14305 0.15333 0.15652 0.15879 0.16063 0.16091 0.16289 0.16586 0.39173 0.41110 0.46242 0.50066 0.50390 0.55249 0.55297 0.55387 0.55484 0.55536 0.55638 0.55656 0.58286 -3.12729835e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.94904 1.94623 1.88592 2.78744 2.79338 1.82015 1.81780 1.82009 1.82120 1.82071 3.05645 1.86114 1.81802 3.22620 1.86101 3.22689 1.81984 1.81990 1.99243 1.97049 1.97538 1.87055 2.15506 2.21894 2.14137 2.16717 1.88626 2.18069 2.15075 1.88676 2.18730 1.86421 2.22892 2.18967 1.86405 2.22538 3.11240 3.12307 3.16388 3.14051 3.13834 3.09285 3.08680 3.15812 3.16221 3.08078 -2.10799 0.70901 1.85717 -1.60902 -2.19002 0.47711 1.79527 -1.82079 -1.59446 1.95526 0.70696 -2.02650 -1.96677 1.26562 1.58332 -1.46748 -1.91994 1.33521 1.57512 -1.45291 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00003 -0.00012 -0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00027 -0.00001 -0.00000 0.00003 -0.00002 0.00010 -0.00000 0.00000 0.00004 0.00003 0.00001 0.00001 0.00005 0.00015 0.00018 0.00010 0.00001 0.00015 0.00016 0.00002 0.00002 0.00001 -0.00004 0.00005 -0.00001 -0.00004 -0.00000 0.00007 -0.00005 -0.00004 0.00012 -0.00001 -0.00005 -0.00008 0.00002 0.00004 -0.00019 0.00062 -0.00031 0.00050 -0.00044 0.00034 -0.00054 0.00025 0.00076 -0.00029 0.00090 -0.00016 0.00026 0.00051 -0.00037 -0.00013 0.00107 0.00102 0.00011 0.00005 0.00002 0.00000 0.00003 -0.00008 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00019 0.00002 -0.00000 -0.00022 0.00001 -0.00021 0.00000 0.00001 0.00002 0.00002 -0.00003 -0.00000 -0.00007 -0.00002 0.00008 -0.00011 0.00003 -0.00001 0.00005 -0.00001 0.00004 -0.00005 -0.00002 0.00008 -0.00004 0.00000 -0.00006 0.00000 0.00001 0.00002 0.00002 -0.00003 0.00000 0.00005 0.00005 -0.00003 0.00024 -0.00013 0.00021 -0.00016 0.00002 0.00005 0.00004 0.00007 -0.00006 -0.00017 -0.00004 -0.00016 -0.00061 -0.00013 -0.00060 -0.00012 0.00039 -0.00022 0.00027 -0.00034 0.00002 -0.00001 0.00006 -0.00019 -0.00008 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00046 0.00001 -0.00000 -0.00019 -0.00001 -0.00012 -0.00000 0.00001 0.00006 0.00005 -0.00002 0.00001 -0.00002 0.00013 0.00026 -0.00001 0.00004 0.00014 0.00022 0.00001 0.00005 -0.00004 -0.00006 0.00014 -0.00005 -0.00004 -0.00006 0.00007 -0.00004 -0.00003 0.00013 -0.00004 -0.00005 -0.00004 0.00007 0.00001 0.00005 0.00049 -0.00009 0.00034 -0.00042 0.00039 -0.00050 0.00032 0.00071 -0.00046 0.00085 -0.00032 -0.00036 0.00038 -0.00097 -0.00024 0.00146 0.00080 0.00038 -0.00029 1.94907 1.94622 1.88598 2.78724 2.79330 1.82015 1.81780 1.82010 1.82120 1.82071 3.05599 1.86115 1.81802 3.22601 1.86101 3.22678 1.81984 1.81991 1.99249 1.97054 1.97536 1.87056 2.15503 2.21907 2.14163 2.16717 1.88630 2.18084 2.15097 1.88677 2.18736 1.86417 2.22886 2.18981 1.86399 2.22534 3.11234 3.12314 3.16384 3.14048 3.13847 3.09281 3.08675 3.15809 3.16229 3.08079 -2.10794 0.70949 1.85708 -1.60868 -2.19044 0.47750 1.79477 -1.82047 -1.59376 1.95480 0.70782 -2.02681 -1.96712 1.26599 1.58235 -1.46773 -1.91848 1.33601 1.57549 -1.45320 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000006 0.001245 0.000436 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.563780e-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 3 4 5 6 7 7 7 9 9 10 13 14 15 17 2 3 19 9 13 15 13 17 8 11 19 10 12 15 14 17 16 18 1.0314 1.0299 0.998 1.475 1.4782 0.9632 0.9619 0.9632 0.9637 0.9635 1.6174 0.9849 0.9621 1.7072 0.9848 1.7076 0.963 0.9631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 8 8 11 2 2 10 3 3 5 4 4 10 6 6 14 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 10 16 16 14 18 18 114.1577 112.9009 113.1812 107.1749 123.4756 127.1359 122.6914 124.17 108.0746 124.9445 123.229 108.1033 125.3233 106.8114 127.7075 125.4589 106.802 127.5048 -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 1 1 9 13 1 1 1 9 13 2 3 10 14 19 2 3 10 14 9 13 15 17 7 9 13 15 17 11 12 18 16 5 11 12 18 16 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.3273 -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 = 0.0 178.9387 181.277 179.9381 179.8137 177.2074 176.8605 180.9471 181.1815 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 3 3 3 3 19 19 2 2 19 19 2 2 12 12 3 3 5 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 13 13 13 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 -120.7789 40.6231 106.408 -92.1899 -125.4789 27.3361 102.8615 -104.3235 -91.3561 112.0283 40.5059 -116.1097 -112.6874 72.5144 90.7176 -84.0806 -110.0046 76.5021 90.2475 -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) -0.0112195792 0 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.7165,-.0494,-.176;.2491,-.5578,.6038;.0741,.108,-.9785;-.2741,-.9707,4.911;-.699,-.1134,-2.8956;-2.8244,2.8472,-2.7951;2.8749,-1.2565,-.9674;3.711,-.7832,-.9689;-.3537,-1.3088,1.6741;-.3658,-.9424,2.5897;3.0712,-2.1625,-.7148;-1.2285,-1.6697,1.5092;-.88,.2968,-2.0463;-1.2358,1.196,-2.2334;-.5251,-.4106,4.1729;-.4262,.4959,4.4713;-1.8863,2.6865,-2.6748;-1.4516,3.5409,-2.7066;1.5524,-.5217,-.4612; 0.000000 1.041597 0.000000 1.039928 1.725574 0.000000 5.263755 4.358420 5.997568 0.000000 3.066568 3.652689 2.078916 7.864971 0.000000 5.271443 5.709021 4.382312 8.970203 3.645897 0.000000 2.596536 3.138717 3.115489 6.674758 4.218683 7.256913 0.000000 3.183482 3.809116 3.744525 7.105618 4.858892 7.695869 0.960822 0.000000 2.480709 1.439735 3.037498 3.255499 4.736001 6.584078 4.171757 4.876867 0.000000 3.101204 2.114144 3.745488 2.323286 5.557535 7.028643 4.822125 5.413816 0.986278 0.000000 3.209375 3.504009 3.769236 6.652853 4.813388 8.011409 0.960850 1.541654 4.262064 4.921457 0.000000 3.041078 2.059012 3.323524 3.601613 4.701550 6.440239 4.810596 5.596981 0.960587 1.562294 4.865805 0.000000 2.483279 3.004708 1.444354 7.097706 0.960353 3.293330 4.204269 4.837822 4.086065 4.826205 4.840733 4.078021 0.000000 3.097692 3.651123 2.115317 7.527420 1.562456 2.359110 4.951339 5.476096 4.724466 5.347148 5.668887 4.713786 0.985023 0.000000 4.537070 3.655075 5.212038 0.959895 7.076899 8.028337 6.220752 6.672505 2.660918 1.677764 6.316016 3.029141 6.269401 6.642881 0.000000 4.816698 4.064955 5.486478 1.538667 7.397095 8.005074 6.599038 6.953365 3.329716 2.369190 6.796679 3.756067 6.536448 6.789642 0.959508 0.000000 4.528130 5.082779 3.656421 8.574303 3.049263 0.959333 6.413393 6.802861 6.101140 6.572343 7.206340 6.075811 2.668050 1.685080 7.637854 7.615630 0.000000 4.898443 5.536243 4.135069 8.931297 3.735815 1.540755 6.690143 6.954805 6.626822 7.023463 7.546616 6.706218 3.359633 2.401876 7.987520 7.864176 0.959211 0.000000 1.001527 1.683455 1.688009 5.691877 3.340918 5.996056 1.595380 2.232941 2.968484 3.628206 2.250230 3.596347 3.016447 3.723633 5.079664 5.411066 5.197797 5.529003 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0011,.6776,-.3091;-.8141,.2248,.1589;.903,.3899,.1166;-4.7206,-1.6534,-.2964;2.6703,.5852,1.1939;4.207,-2.4852,-.0325;-.2091,3.2657,-.3297;-.1754,3.7388,-1.1653;-1.9593,-.3416,.8227;-2.6226,-.8599,.3088;-.8439,3.7281,.2238;-1.7911,-.8324,1.6311;2.1168,-.0648,.754;2.7214,-.6789,.277;-3.7845,-1.824,-.4228;-3.6976,-2.2554,-1.2754;3.8522,-1.6965,-.4477;4.1469,-1.7064,-1.3605;-.1026,1.6739,-.3186; 1.3725133 0.6853598 0.4915082 -19.30659 -19.29689 -19.27740 -19.27609 -19.27598 -19.27572 -1.21589 -1.18627 -1.17511 -1.17151 -1.16094 -1.15676 -0.72665 -0.72406 -0.70693 -0.69253 -0.69177 -0.68843 -0.68799 -0.59933 -0.56953 -0.56468 -0.54007 -0.52189 -0.50956 -0.49041 -0.47797 -0.47428 -0.47015 -0.46878 -0.12752 -0.10685 -0.10670 -0.07791 -0.06594 -0.03471 -0.02695 -0.02012 -0.01682 -0.01313 -0.00850 -0.00382 0.01867 0.02813 0.03352 0.03643 0.03884 0.05448 0.05935 0.06701 0.08307 0.08783 0.09111 0.09998 0.11010 0.12802 0.13092 0.13845 0.14617 0.15830 0.16174 0.16831 0.17847 0.19969 0.20242 0.22032 0.25583 0.34468 0.35648 0.36259 0.36671 0.36912 0.37600 0.37920 0.38156 0.43865 0.44613 0.46574 0.48491 0.51274 0.76081 0.77851 0.78013 0.78595 0.79692 0.80635 0.81716 0.82144 0.86193 0.86598 0.86969 0.87223 0.87558 0.89324 0.90423 0.91735 0.95043 0.95522 1.05938 1.07307 1.10851 1.11698 1.11755 1.13799 1.15374 1.15866 1.16183 1.19533 1.23913 1.24125 1.25415 1.26947 1.27592 1.30387 1.32145 1.35236 1.40179 1.40744 1.42499 1.46504 1.47306 1.50387 1.53381 1.56139 1.56503 1.58930 1.61831 1.78444 1.78891 1.82760 1.84282 1.84731 1.90126 1.90587 1.92087 1.95062 1.95929 1.96739 2.08351 2.09791 2.17496 2.19205 2.21509 2.24462 2.25197 2.26379 2.33498 2.34736 2.41667 2.43229 2.43543 2.55679 2.59089 2.59367 2.62775 2.63359 2.93634 2.97109 2.97266 2.98401 2.99616 3.00027 3.00556 3.01620 3.07802 3.09509 3.12355 3.13683 3.14631 3.16358 3.17093 3.18930 3.19426 3.52082 3.52924 3.54489 3.55256 3.56698 3.59106 3.70250 3.71427 3.72121 3.72567 3.73665 3.76260 3.77145 4.78701 4.78961 4.79834 4.81748 4.81961 4.90101 5.17317 5.17496 5.20670 5.22140 5.29143 5.46461 5.48597 5.49100 5.53650 5.53750 5.68109 5.76698 49.68825 49.71252 49.71446 49.74552 49.76596 49.78345 1-A. -0.3575 0.3819 -1.4499 1.5414 16.3476 -4.3519 -29.0457 -4.6647 1.0302 1.3831 22.0309 1.3314 -23.3623 -4.6647 1.0302 1.3831 -15.3986 61.3965 -4.5041 -2.1733 -103.1352 -35.7779 1.5663 -3.1480 -25.9624 -1.0998 -432.3473 -320.3480 -88.6309 -25.0936 17.9954 -154.2769 -36.9042 -13.8378 1.3512 -118.1338 -177.3871 -80.8739 102.6480 20.3053 13.8308 0 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.6057,-.1529,-.1856;.1491,-.6538,.5918;-.0098,.024,-.9923;.1325,-.8017,4.9797;-1.0766,-.2437,-2.871;-2.6362,3.1495,-2.6215;2.9336,-1.119,-.8806;3.7406,-.5929,-.8548;-.4379,-1.3674,1.7416;-.4224,-1.0047,2.6571;3.1982,-2.0424,-.9558;-1.1747,-1.9827,1.6767;-.9366,.3209,-2.1049;-1.2209,1.2337,-2.3414;-.3671,-.4088,4.256;-.8673,.3248,4.6288;-1.7452,2.8067,-2.7495;-1.2503,3.4863,-3.2193;1.4841,-.5513,-.4417; 0.000000 1.031388 0.000000 1.029903 1.730288 0.000000 5.227421 4.390460 6.030496 0.000000 3.170044 3.696091 2.176993 7.962832 0.000000 5.229584 5.705047 4.395549 9.003126 3.742780 0.000000 2.614526 3.184036 3.159508 6.503120 4.561715 7.230029 0.000000 3.235649 3.872411 3.803298 6.863201 5.233801 7.602016 0.963735 0.000000 2.505627 1.475048 3.097278 3.336355 4.790174 6.653625 4.278388 4.980061 0.000000 3.140605 2.171411 3.813940 2.396639 5.618378 7.072581 4.877581 5.461967 0.984873 0.000000 3.299224 3.690643 3.816110 6.794781 5.017662 7.985630 0.963477 1.550950 4.577457 5.219065 0.000000 3.160079 2.166878 3.536577 3.743424 4.869809 6.851993 4.915660 5.700881 0.962053 1.575899 5.104523 0.000000 2.507294 3.066078 1.478193 7.252258 0.961940 3.340080 4.307040 4.926887 4.230163 4.969709 4.899208 4.434416 0.000000 3.147436 3.747411 2.179527 7.718418 1.576038 2.398283 4.992915 5.492143 4.904010 5.534701 5.672854 5.147091 0.984805 0.000000 4.554119 3.708476 5.278203 0.963182 7.164094 8.069118 6.146860 6.559524 2.691887 1.707231 6.522527 3.127556 6.427903 6.852232 0.000000 5.057368 4.276465 5.694083 1.546501 7.524216 7.979686 6.847309 7.221170 3.374032 2.419339 7.302103 3.759445 6.734083 7.038166 0.963019 0.000000 4.567195 5.169867 3.720616 8.734283 3.125210 0.963151 6.387147 6.726236 6.269111 6.745943 7.153237 6.546390 2.692288 1.707598 7.830477 7.833953 0.000000 5.088360 5.798523 4.299519 9.355408 3.750248 1.546408 6.647080 6.865908 6.987731 7.442197 7.448435 7.340736 3.370402 2.417808 8.475428 8.469695 0.963050 0.000000 0.997987 1.691399 1.692888 5.592947 3.543056 5.951850 1.617405 2.294415 3.021013 3.666370 2.329343 3.688535 3.063799 3.756663 5.051272 5.657447 5.199158 5.612031 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0011,.6386,-.1348;-.8181,.193,.3099;.9041,.3536,.2652;-4.7908,-1.3761,-.7059;2.6647,.2857,1.5439;4.1292,-2.5581,-.3994;-.206,3.2279,-.4338;-.1594,3.6543,-1.2969;-2.0312,-.4051,.8983;-2.701,-.8872,.3608;-.5688,3.8731,.183;-2.0928,-.7206,1.8051;2.1889,-.1264,.8165;2.829,-.6681,.3;-3.8914,-1.6899,-.5629;-3.8295,-2.5566,-.9782;3.9388,-1.6298,-.5715;4.5482,-1.3436,-1.2601;-.098,1.6281,-.2221; 1.3936174 0.6423964 0.4800052 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 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= 210 RedAO= T EigKep= 6.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 -1.40667918e-01 1.50232949e-01 -5.70423492e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.000540711 -0.000051571 -0.000046198 0.001052177 0.000860486 -0.001298274 0.001125807 -0.000316073 0.001663370 0.000645402 -0.002335273 0.003253092 -0.000186140 -0.001803251 -0.002765432 -0.004088361 0.000628831 -0.000594347 -0.002219329 0.001100960 0.000124575 0.003398676 0.001676884 -0.000685398 0.000540015 0.000176854 0.000134286 -0.000265595 0.000076144 0.001125563 0.000798808 -0.003634223 0.000189436 -0.002611138 -0.002039148 -0.000291503 -0.000204139 0.000534412 0.000502149 -0.000780271 0.001013340 -0.000529959 -0.000001787 -0.001023014 -0.003054371 -0.000208374 0.003842554 0.001302465 0.001565742 -0.003058571 0.000962805 0.001984669 0.003445425 -0.000353449 -0.001086872 0.000905232 0.000361189 0.004088361 0.001678570 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -459.209284117018 -459.209289586408 -0.000005469390 -459.209289611925 -0.000000025517 -459.209289643851 -0.000000031926 -459.209289645784 -0.000000001933 -459.209289645854 -0.000000000070 -459.209289645874 -0.000000000020 -459.209289646 7 4.577445425754e+02 -1.607865369791e+03 4.254639263210e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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) PT3427S Tue Jul 18 19:12:11 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.698608 0.520362 0.518184 0.306515 0.302060 0.309674 -0.600434 0.314025 -0.707050 0.475424 0.311579 0.298534 -0.716472 0.485209 -0.607159 0.308599 -0.620880 0.312886 0.487553 1.00000 -19.31397 -19.29328 -19.27233 -19.27221 -19.27129 -19.27125 -1.21929 -1.18069 -1.16735 -1.16510 -1.15445 -1.15174 -0.73241 -0.73051 -0.70300 -0.68874 -0.68831 -0.68226 -0.68214 -0.59301 -0.56258 -0.56042 -0.53696 -0.52028 -0.51407 -0.48518 -0.46991 -0.46943 -0.46377 -0.46365 -0.12462 -0.10485 -0.10432 -0.07711 -0.06459 -0.03170 -0.02245 -0.01805 -0.01599 -0.01327 -0.00755 -0.00206 0.02363 0.02581 0.02977 0.03741 0.04285 0.05505 0.05797 0.06410 0.07944 0.09116 0.09536 0.10379 0.10851 0.11247 0.12766 0.13845 0.14985 0.15479 0.16067 0.17184 0.17658 0.18964 0.19737 0.20561 0.24502 0.35050 0.36026 0.36286 0.36842 0.37223 0.37976 0.38162 0.38406 0.44224 0.44435 0.46407 0.48918 0.51850 0.75383 0.78089 0.78328 0.78831 0.79351 0.82183 0.83715 0.83970 0.85277 0.86509 0.86564 0.86854 0.88506 0.89380 0.91444 0.92633 0.94694 0.95292 1.09574 1.09965 1.10436 1.12014 1.12029 1.14267 1.15356 1.15401 1.19627 1.21930 1.22514 1.24809 1.26061 1.26598 1.31634 1.32416 1.34783 1.36095 1.38151 1.39804 1.40747 1.45991 1.47605 1.49035 1.53184 1.55992 1.57451 1.59513 1.60147 1.79730 1.80463 1.82934 1.84350 1.84483 1.89362 1.89785 1.90276 1.93513 1.94771 1.96694 2.14706 2.15643 2.21135 2.21890 2.22729 2.23867 2.25962 2.26287 2.33021 2.33607 2.42186 2.42382 2.42518 2.55278 2.58157 2.58886 2.62095 2.62297 2.93153 2.93276 2.93324 2.97714 2.98392 2.99795 2.99993 3.00007 3.01318 3.01449 3.12130 3.13078 3.15433 3.16665 3.17599 3.18684 3.19863 3.53014 3.55050 3.55234 3.56953 3.57970 3.60171 3.70028 3.71687 3.71852 3.72588 3.73746 3.74457 3.75932 4.78011 4.79429 4.79521 4.80748 4.82283 4.86737 5.17348 5.17597 5.21541 5.21994 5.26909 5.46478 5.48105 5.48240 5.53803 5.54244 5.66654 5.74456 49.68518 49.71341 49.71701 49.74257 49.76960 49.78382 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.714724 0.538407 0.542603 0.309449 0.309817 0.309447 -0.624764 0.318586 -0.739714 0.487799 0.317905 0.308847 -0.743761 0.488005 -0.623043 0.311942 -0.623013 0.311956 0.514257 1.00000 -7.50442855e-03 1.96300646e-01 -1.58355051e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0191 0.4989 -0.4025 0.6413 19.7941 -1.4017 -28.1839 -1.2514 -0.0828 1.2269 23.0579 1.8621 -24.9201 -1.2514 -0.0828 1.2269 1.9131 55.9872 6.6738 -11.1637 -106.9875 -45.4362 4.1760 4.4830 -26.2180 0.2388 -346.1266 -180.9059 -101.2936 -9.7877 -7.1588 -81.1885 -17.1499 -15.3258 -14.7804 -131.1321 -190.1180 -87.8339 115.7835 19.1291 15.9288 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -459.2092896 1.926E-9 1.036E-5 -4.4080432,-7.700959,12.1090022,-10.5585477,0.3498633,-9.8462081 C01 [X(H13O6)] 0.2481177 0.0387782 -0.0245036 -0.000017299 0.000002947 0.000007237 -0.000010896 -0.000006426 -0.000000272 0.000009313 -0.000006732 0.000001468 -0.000005595 0.000006632 0.000008203 -0.000000972 0.000002656 -0.000000025 -0.000001218 0.000012483 -0.000003314 -0.000021913 0.000005351 0.000003713 0.000002994 0.000003125 0.000001246 0.000009980 0.000014117 0.000002406 -0.000002169 0.000001435 0.000019893 0.000002962 -0.000003355 0.000000119 0.000001296 0.000000117 -0.000008996 0.000005832 0.000001427 0.000008030 -0.000004520 0.000013923 -0.000011744 0.000003083 -0.000010446 -0.000029664 0.000003182 -0.000001857 0.000008137 0.000003479 -0.000034584 0.000010160 -0.000002055 0.000007386 -0.000001993 0.000024517 -0.000008197 -0.000014604 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.6057,-.1529,-.1856;.1491,-.6538,.5918;-.0098,.024,-.9923;.1325,-.8017,4.9797;-1.0766,-.2437,-2.871;-2.6362,3.1495,-2.6215;2.9336,-1.119,-.8806;3.7406,-.5929,-.8548;-.4379,-1.3674,1.7416;-.4224,-1.0047,2.6571;3.1982,-2.0424,-.9558;-1.1747,-1.9827,1.6767;-.9366,.3209,-2.1049;-1.2209,1.2337,-2.3414;-.3671,-.4089,4.256;-.8673,.3248,4.6288;-1.7452,2.8067,-2.7495;-1.2503,3.4863,-3.2193;1.4841,-.5513,-.4417; Gaussian 16 GINC-CIBELES2-166 LAMSABHI Optimization basicity/ CONF86 gas EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.6057,-.1529,-.1856;.1491,-.6538,.5918;-.0098,.024,-.9923;.1325,-.8017,4.9797;-1.0766,-.2437,-2.871;-2.6362,3.1495,-2.6215;2.9336,-1.119,-.8806;3.7406,-.5929,-.8548;-.4379,-1.3674,1.7416;-.4224,-1.0047,2.6571;3.1982,-2.0424,-.9558;-1.1747,-1.9827,1.6767;-.9366,.3209,-2.1049;-1.2209,1.2337,-2.3414;-.3671,-.4088,4.256;-.8673,.3248,4.6288;-1.7452,2.8067,-2.7495;-1.2503,3.4863,-3.2193;1.4841,-.5513,-.4417; Optimization basicity/ CONF86 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 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 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/basicity/gas/CONF86/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 3 4 5 6 7 7 7 9 9 10 13 14 15 17 2 3 19 9 13 15 13 17 8 11 19 10 12 15 14 17 16 18 1.0314 1.0299 0.998 1.475 1.4782 0.9632 0.9619 0.9632 0.9637 0.9635 1.6174 0.9849 0.9621 1.7072 0.9848 1.7076 0.963 0.9631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 8 8 11 2 2 10 3 3 5 4 4 10 6 6 14 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 10 16 16 14 18 18 114.1577 112.9009 113.1812 107.1749 123.4756 127.1359 122.6914 124.17 108.0746 124.9445 123.229 108.1033 125.3233 106.8114 127.7075 125.4589 106.802 127.5048 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 1 1 9 13 1 1 1 9 13 1 2 3 10 14 19 2 3 10 14 19 9 13 15 17 7 9 13 15 17 7 11 12 18 16 5 11 12 18 16 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.3273 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 178.9387 181.277 179.9381 179.8137 177.2074 176.8605 180.9471 181.1815 176.5156 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 19 19 2 2 19 19 2 2 12 12 3 3 5 5 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 13 13 13 13 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 18 -120.7789 40.6231 106.408 -92.1899 -125.4789 27.3361 102.8615 -104.3235 -91.3561 112.0283 40.5059 -116.1097 -112.6874 72.5144 90.7176 -84.0806 -110.0046 76.5021 90.2475 -83.2458 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. 0.00022 0.00034 0.00038 0.00052 0.00058 0.00105 0.00109 0.00116 0.00171 0.00189 0.00551 0.01099 0.01236 0.01372 0.01487 0.01517 0.01707 0.01931 0.01982 0.02050 0.02078 0.02172 0.02323 0.02462 0.02501 0.02753 0.02919 0.03053 0.03188 0.03711 0.04445 0.07340 0.07900 0.09286 0.09346 0.10330 0.10355 0.10359 0.35350 0.36232 0.42756 0.46364 0.46426 0.53389 0.53516 0.53519 0.53831 0.54023 0.54026 0.54110 0.54154 Angle between quadratic step and forces= 66.90 degrees. 1 2 0.00090146 0.00000075 0.00000053 0.00000012 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.94904 1.94623 1.88592 2.78744 2.79338 1.82015 1.81780 1.82009 1.82120 1.82071 3.05645 1.86114 1.81802 3.22620 1.86101 3.22689 1.81984 1.81990 1.99243 1.97049 1.97538 1.87055 2.15506 2.21894 2.14137 2.16717 1.88626 2.18069 2.15075 1.88676 2.18730 1.86421 2.22892 2.18967 1.86405 2.22538 3.11240 3.12307 3.16388 3.14051 3.13834 3.09285 3.08680 3.15812 3.16221 3.08078 -2.10799 0.70901 1.85717 -1.60902 -2.19002 0.47711 1.79527 -1.82079 -1.59446 1.95526 0.70696 -2.02650 -1.96677 1.26562 1.58332 -1.46748 -1.91994 1.33521 1.57512 -1.45291 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00010 0.00010 -0.00026 0.00018 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00070 0.00006 -0.00000 -0.00076 0.00004 -0.00062 0.00001 0.00002 0.00009 0.00009 -0.00007 0.00001 -0.00021 0.00010 0.00067 -0.00054 0.00006 0.00008 0.00051 -0.00003 0.00026 -0.00010 -0.00020 0.00058 -0.00008 -0.00036 -0.00010 0.00010 -0.00012 0.00012 0.00010 0.00007 0.00005 -0.00004 -0.00004 -0.00010 0.00022 -0.00025 0.00002 -0.00045 -0.00058 -0.00003 -0.00060 -0.00005 0.00053 -0.00116 0.00069 -0.00100 -0.00153 -0.00085 -0.00173 -0.00105 0.00199 0.00025 0.00056 -0.00118 0.00005 -0.00010 0.00010 -0.00026 0.00018 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00070 0.00006 -0.00000 -0.00076 0.00004 -0.00062 0.00001 0.00002 0.00009 0.00009 -0.00007 0.00001 -0.00021 0.00010 0.00067 -0.00054 0.00006 0.00008 0.00051 -0.00003 0.00026 -0.00010 -0.00020 0.00058 -0.00008 -0.00036 -0.00010 0.00010 -0.00012 0.00012 0.00010 0.00007 0.00005 -0.00004 -0.00004 -0.00010 0.00022 -0.00025 0.00002 -0.00045 -0.00058 -0.00003 -0.00060 -0.00005 0.00053 -0.00116 0.00069 -0.00100 -0.00153 -0.00085 -0.00173 -0.00105 0.00199 0.00025 0.00056 -0.00118 1.94909 1.94614 1.88602 2.78717 2.79356 1.82016 1.81780 1.82010 1.82121 1.82072 3.05575 1.86120 1.81802 3.22544 1.86105 3.22627 1.81985 1.81992 1.99252 1.97058 1.97531 1.87057 2.15484 2.21904 2.14203 2.16663 1.88632 2.18077 2.15126 1.88673 2.18757 1.86411 2.22871 2.19025 1.86396 2.22502 3.11230 3.12317 3.16376 3.14063 3.13844 3.09293 3.08685 3.15808 3.16217 3.08068 -2.10777 0.70876 1.85719 -1.60947 -2.19060 0.47707 1.79467 -1.82084 -1.59394 1.95410 0.70765 -2.02750 -1.96830 1.26476 1.58160 -1.46853 -1.91795 1.33546 1.57568 -1.45410 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000006 0.003345 0.000901 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.188035e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 265.4584740406 19 19 19 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) -0.0108627916 0.000000 1.031388 0.000000 1.029903 1.730288 0.000000 5.227421 4.390460 6.030496 0.000000 3.170044 3.696091 2.176993 7.962832 0.000000 5.229584 5.705047 4.395549 9.003126 3.742780 0.000000 2.614526 3.184036 3.159508 6.503120 4.561715 7.230029 0.000000 3.235649 3.872411 3.803298 6.863201 5.233801 7.602016 0.963735 0.000000 2.505627 1.475048 3.097278 3.336355 4.790174 6.653625 4.278388 4.980061 0.000000 3.140605 2.171411 3.813940 2.396639 5.618378 7.072581 4.877581 5.461967 0.984873 0.000000 3.299224 3.690643 3.816110 6.794781 5.017662 7.985630 0.963477 1.550950 4.577457 5.219065 0.000000 3.160079 2.166878 3.536577 3.743424 4.869809 6.851993 4.915660 5.700881 0.962053 1.575899 5.104523 0.000000 2.507294 3.066078 1.478193 7.252258 0.961940 3.340080 4.307040 4.926887 4.230163 4.969709 4.899208 4.434416 0.000000 3.147436 3.747411 2.179527 7.718418 1.576038 2.398283 4.992915 5.492143 4.904010 5.534701 5.672854 5.147091 0.984805 0.000000 4.554119 3.708476 5.278203 0.963182 7.164094 8.069118 6.146860 6.559524 2.691887 1.707231 6.522527 3.127556 6.427903 6.852232 0.000000 5.057368 4.276465 5.694083 1.546501 7.524216 7.979686 6.847309 7.221170 3.374032 2.419339 7.302103 3.759445 6.734083 7.038166 0.963019 0.000000 4.567195 5.169867 3.720616 8.734283 3.125210 0.963151 6.387147 6.726236 6.269111 6.745943 7.153237 6.546390 2.692288 1.707598 7.830477 7.833953 0.000000 5.088360 5.798523 4.299519 9.355408 3.750248 1.546408 6.647080 6.865908 6.987731 7.442197 7.448435 7.340736 3.370402 2.417808 8.475428 8.469695 0.963050 0.000000 0.997987 1.691399 1.692888 5.592947 3.543056 5.951850 1.617405 2.294415 3.021013 3.666370 2.329343 3.688535 3.063799 3.756663 5.051272 5.657447 5.199158 5.612031 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0011,.6386,-.1348;-.8181,.193,.3099;.9041,.3536,.2652;-4.7908,-1.3761,-.7059;2.6647,.2857,1.5439;4.1292,-2.5581,-.3994;-.206,3.2279,-.4338;-.1594,3.6543,-1.2969;-2.0312,-.4051,.8983;-2.701,-.8872,.3608;-.5688,3.8731,.183;-2.0928,-.7206,1.8051;2.1889,-.1264,.8165;2.829,-.6681,.3;-3.8914,-1.6899,-.5629;-3.8295,-2.5566,-.9782;3.9388,-1.6298,-.5715;4.5482,-1.3436,-1.2601;-.098,1.6281,-.2221; 1.3936174 0.6423964 0.4800052 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= 210 RedAO= T EigKep= 6.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209289645876 -459.209289646 1 4.577445451504e+02 -1.607865369649e+03 4.254639236036e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5810 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=253805398. 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= 22155 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.00D-15 1.67D-09 XBig12= 2.15D+01 1.35D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.00D-15 1.67D-09 XBig12= 7.46D-01 1.71D-01. 57 vectors produced by pass 2 Test12= 9.00D-15 1.67D-09 XBig12= 5.58D-03 9.27D-03. 57 vectors produced by pass 3 Test12= 9.00D-15 1.67D-09 XBig12= 1.87D-05 5.01D-04. 57 vectors produced by pass 4 Test12= 9.00D-15 1.67D-09 XBig12= 2.07D-08 2.26D-05. 27 vectors produced by pass 5 Test12= 9.00D-15 1.67D-09 XBig12= 1.32D-11 4.34D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.67D-09 XBig12= 8.81D-15 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 315 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 52.856 -0.503 49.592 0.012 0.243 43.591 55.735 -0.930 55.586 -0.380 0.484 52.633 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1008.800S Tue Jul 18 19:14:19 2023 -19.31397 -19.29328 -19.27233 -19.27221 -19.27129 -19.27125 -1.21929 -1.18069 -1.16735 -1.16510 -1.15445 -1.15174 -0.73241 -0.73051 -0.70300 -0.68874 -0.68831 -0.68226 -0.68214 -0.59301 -0.56258 -0.56042 -0.53696 -0.52028 -0.51407 -0.48518 -0.46991 -0.46943 -0.46377 -0.46365 -0.12462 -0.10485 -0.10432 -0.07711 -0.06459 -0.03170 -0.02245 -0.01805 -0.01599 -0.01327 -0.00755 -0.00206 0.02363 0.02581 0.02977 0.03741 0.04285 0.05505 0.05797 0.06410 0.07944 0.09116 0.09536 0.10379 0.10851 0.11247 0.12766 0.13845 0.14985 0.15479 0.16067 0.17184 0.17658 0.18964 0.19737 0.20561 0.24502 0.35050 0.36026 0.36286 0.36842 0.37223 0.37976 0.38162 0.38406 0.44224 0.44435 0.46407 0.48918 0.51850 0.75383 0.78089 0.78328 0.78831 0.79351 0.82183 0.83715 0.83970 0.85277 0.86509 0.86564 0.86854 0.88506 0.89380 0.91444 0.92633 0.94694 0.95292 1.09574 1.09965 1.10436 1.12014 1.12029 1.14267 1.15356 1.15401 1.19627 1.21930 1.22514 1.24809 1.26061 1.26598 1.31634 1.32416 1.34783 1.36095 1.38151 1.39804 1.40747 1.45991 1.47605 1.49035 1.53184 1.55992 1.57451 1.59513 1.60147 1.79730 1.80463 1.82934 1.84350 1.84483 1.89362 1.89785 1.90276 1.93513 1.94771 1.96694 2.14706 2.15643 2.21135 2.21890 2.22729 2.23867 2.25962 2.26287 2.33021 2.33607 2.42186 2.42382 2.42518 2.55278 2.58157 2.58886 2.62095 2.62297 2.93153 2.93276 2.93324 2.97714 2.98392 2.99795 2.99993 3.00007 3.01318 3.01449 3.12130 3.13078 3.15433 3.16665 3.17599 3.18684 3.19863 3.53014 3.55050 3.55234 3.56953 3.57970 3.60171 3.70028 3.71687 3.71852 3.72588 3.73746 3.74457 3.75932 4.78011 4.79429 4.79521 4.80748 4.82283 4.86737 5.17348 5.17597 5.21541 5.21993 5.26909 5.46478 5.48105 5.48240 5.53803 5.54244 5.66654 5.74456 49.68518 49.71341 49.71701 49.74257 49.76960 49.78382 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.714724 0.538407 0.542603 0.309449 0.309817 0.309447 -0.624764 0.318586 -0.739714 0.487799 0.317906 0.308847 -0.743761 0.488005 -0.623043 0.311942 -0.623013 0.311956 0.514257 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.880543 0.011727 0.056932 0.054061 -0.001652 -0.001611 1.00000 -7.50446410e-03 1.96300460e-01 -1.58355241e-01 5.28556231e+01 -5.02572454e-01 4.95915107e+01 1.22101425e-02 2.43434611e-01 4.35910319e+01 -0.8620 -0.0010 -0.0009 0.0006 1.2304 1.5087 14.7597 18.3579 34.3463 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7590 18.3562 34.3462 49.0446 62.4234 67.4892 73.5163 92.7927 97.2668 107.4480 180.1404 184.8463 201.6990 216.1636 224.1400 230.9323 236.1431 280.6664 289.2952 289.7469 349.3334 379.6728 396.5093 518.7763 533.6849 755.0774 832.4686 834.1946 931.3234 1074.9728 1242.3303 1634.3213 1635.0627 1636.7185 1646.9340 1655.8373 1705.2418 1719.8627 2564.3666 2712.5619 3204.7607 3436.9930 3443.2841 3811.3217 3815.8154 3815.9198 3880.5673 3882.1342 3906.0930 3912.5712 3912.6896 4.5496 3.5315 5.4830 5.4281 3.9740 2.8784 2.4490 1.1161 1.3093 1.2933 1.1627 1.1528 1.1440 1.5301 1.3500 3.0431 2.2406 4.0540 1.0936 1.1274 1.1799 5.3210 4.1485 1.0681 1.0760 1.0262 1.0502 1.0474 1.0433 1.0391 1.0731 1.0879 1.0889 1.0891 1.0827 1.0819 1.0425 1.0459 1.1333 1.0621 1.0640 1.0634 1.0637 1.0442 1.0443 1.0443 1.0679 1.0679 1.0842 1.0839 1.0839 0.0006 0.0007 0.0038 0.0077 0.0091 0.0077 0.0078 0.0057 0.0073 0.0088 0.0222 0.0232 0.0274 0.0421 0.0400 0.0956 0.0736 0.1882 0.0539 0.0558 0.0848 0.4519 0.3843 0.1694 0.1806 0.3447 0.4288 0.4294 0.5332 0.7075 0.9758 1.7120 1.7152 1.7190 1.7303 1.7478 1.7861 1.8227 4.3911 4.6043 6.4387 7.4011 7.4304 8.9373 8.9591 8.9597 9.4745 9.4825 9.7465 9.7756 9.7763 0.5139 0.5737 1.0970 2.9374 0.7228 4.5859 2.4076 9.4719 15.6039 13.7328 231.0665 165.1350 290.0358 40.8870 67.2477 139.9744 188.4880 52.7920 42.6605 81.6836 28.5322 59.8862 136.4081 33.6705 44.4062 4.1977 196.1837 118.8102 91.8848 48.9412 275.3605 96.9151 83.6727 26.5512 17.9301 8.7096 12.0074 2.9757 4319.0263 1660.1545 1367.5439 785.9023 1038.1494 44.9586 35.0438 33.2449 92.3958 139.2093 150.1074 93.6897 176.3256 0.01 -0.13 -0.01 0.01 -0.12 -0.00 0.01 -0.10 0.00 -0.21 0.30 0.17 -0.05 -0.08 0.09 0.24 0.17 -0.07 -0.04 -0.14 -0.08 -0.04 -0.16 -0.09 0.01 -0.10 0.03 -0.07 0.02 0.02 -0.03 -0.13 -0.09 0.07 -0.21 -0.01 0.02 -0.06 0.03 0.08 0.03 0.02 -0.21 0.23 0.02 -0.31 0.29 -0.11 0.21 0.18 0.02 0.24 0.27 0.08 -0.00 -0.13 -0.04 -0.03 -0.02 0.07 -0.08 0.05 0.05 -0.06 -0.08 0.08 0.05 -0.12 -0.17 -0.15 -0.30 0.20 0.02 0.12 -0.32 0.17 -0.02 -0.06 0.17 -0.07 -0.09 -0.14 0.14 0.01 -0.08 0.05 0.01 0.26 0.05 -0.08 -0.25 0.30 0.06 -0.08 -0.15 0.07 -0.04 -0.04 0.01 0.03 -0.11 0.02 0.07 -0.20 0.20 0.05 0.16 -0.11 0.12 0.32 0.02 0.04 -0.02 0.03 0.02 -0.05 0.19 0.03 -0.03 0.22 0.04 -0.00 0.19 0.19 0.13 -0.20 0.12 0.01 0.10 -0.15 0.00 -0.17 -0.12 -0.10 -0.18 -0.24 -0.24 -0.25 0.01 -0.01 0.19 0.05 0.01 0.11 -0.01 -0.00 -0.22 -0.03 -0.07 0.17 0.06 0.02 0.14 0.01 0.02 0.07 0.20 0.15 -0.18 0.22 0.15 -0.18 -0.17 0.01 -0.14 -0.19 0.03 -0.15 -0.01 -0.06 0.08 -0.10 -0.02 0.01 -0.08 0.03 0.10 -0.07 -0.07 -0.11 0.16 0.03 -0.23 -0.04 -0.18 -0.16 0.19 -0.12 0.08 -0.17 -0.03 0.06 -0.24 0.01 0.07 -0.13 0.19 0.15 -0.06 0.12 0.13 -0.13 -0.05 0.11 -0.18 0.25 0.17 0.00 -0.08 -0.24 0.02 -0.10 -0.19 0.14 0.06 -0.07 0.21 -0.00 0.08 0.25 -0.11 0.08 0.29 -0.14 0.10 -0.07 -0.02 0.02 -0.14 -0.08 0.05 -0.11 -0.07 0.11 -0.09 -0.04 -0.01 -0.02 -0.02 -0.10 0.10 0.41 -0.28 0.16 0.11 0.29 0.25 -0.06 0.03 0.36 -0.09 0.02 -0.11 -0.09 0.12 -0.09 -0.07 0.08 0.18 -0.02 -0.05 -0.13 -0.10 0.11 0.04 0.21 -0.13 0.01 0.14 -0.09 -0.02 -0.01 -0.08 -0.01 -0.02 -0.06 -0.01 0.03 0.02 -0.19 -0.12 -0.20 -0.11 -0.08 0.03 0.09 -0.02 0.13 0.05 -0.02 0.05 0.10 0.00 0.13 0.00 0.16 -0.38 0.20 0.03 0.04 -0.06 -0.07 -0.07 -0.07 -0.05 0.02 -0.11 -0.08 0.00 -0.08 0.05 -0.12 -0.07 0.04 -0.12 0.01 -0.02 0.03 -0.37 0.35 -0.03 0.18 0.10 0.01 0.14 0.05 0.01 -0.13 -0.05 -0.01 -0.27 -0.24 0.37 0.03 -0.05 -0.04 0.06 -0.08 -0.03 0.07 -0.02 0.09 0.05 -0.13 -0.13 0.04 -0.07 -0.09 0.04 -0.07 -0.05 0.02 -0.05 0.03 0.07 0.27 -0.10 0.21 0.14 0.20 -0.02 -0.11 0.09 0.25 0.03 0.17 -0.03 0.15 -0.02 -0.01 0.10 0.00 -0.53 -0.31 0.01 0.04 0.11 -0.03 0.01 0.01 0.08 0.02 0.03 0.08 0.04 0.02 0.02 0.10 0.02 0.02 -0.06 0.04 -0.03 -0.29 -0.00 -0.25 0.04 -0.13 -0.12 -0.01 -0.02 -0.02 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.08 -0.13 0.15 -0.43 -0.14 -0.32 0.01 -0.02 0.02 0.35 0.03 0.06 -0.00 -0.00 0.02 -0.00 -0.00 0.02 -0.33 -0.09 -0.11 0.00 -0.01 0.02 0.02 0.06 -0.02 0.04 0.05 0.01 0.01 0.00 0.00 0.03 0.03 -0.05 -0.03 -0.00 -0.00 0.42 0.10 0.44 -0.01 -0.02 -0.03 -0.01 -0.02 -0.07 0.01 -0.02 -0.03 -0.01 -0.01 -0.06 0.22 0.35 -0.46 -0.06 0.01 -0.00 -0.07 0.01 -0.03 0.00 -0.00 0.02 -0.03 0.03 0.03 0.06 -0.05 0.02 0.03 -0.06 0.07 0.10 0.00 0.07 -0.05 0.15 0.09 -0.05 -0.00 -0.00 -0.03 0.00 0.01 0.04 0.04 -0.01 -0.25 -0.28 0.61 -0.03 0.03 0.02 -0.02 0.03 0.02 -0.02 -0.02 -0.05 0.01 -0.05 -0.07 0.01 -0.03 -0.04 0.00 -0.03 -0.04 -0.03 -0.08 0.11 -0.03 0.02 0.05 -0.20 -0.04 -0.11 0.01 -0.06 0.03 -0.55 -0.05 0.00 -0.01 0.04 -0.00 -0.01 0.03 0.00 0.63 0.01 0.32 0.01 0.02 -0.01 0.01 0.05 0.00 0.03 0.05 0.03 0.01 0.00 0.01 0.09 0.07 -0.13 -0.04 0.02 0.01 0.14 0.06 0.19 0.01 -0.05 -0.04 0.01 0.01 0.00 0.01 0.01 -0.01 0.02 0.01 0.00 -0.21 -0.30 0.55 0.06 0.11 -0.10 -0.22 -0.08 -0.21 0.03 0.01 0.01 -0.20 -0.07 -0.04 -0.01 0.01 0.01 -0.01 -0.00 0.02 -0.17 -0.06 -0.04 0.05 -0.04 0.00 -0.00 -0.01 0.01 -0.02 -0.01 -0.01 0.01 0.02 -0.09 -0.18 -0.26 0.47 0.02 0.01 0.02 -0.07 -0.05 -0.08 0.00 0.01 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.03 -0.03 0.05 0.05 0.18 -0.12 0.40 0.15 0.42 0.02 0.02 0.00 -0.21 -0.06 -0.05 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.13 -0.03 -0.04 0.06 -0.08 -0.02 -0.00 -0.02 0.02 0.00 -0.00 0.01 -0.00 0.00 -0.02 -0.06 -0.09 0.16 -0.04 -0.03 -0.07 0.48 0.15 0.46 -0.01 0.01 0.01 0.01 0.01 0.01 0.02 0.01 0.02 0.04 -0.00 -0.01 0.09 0.16 -0.33 0.18 0.43 -0.38 -0.31 -0.09 -0.20 0.05 0.02 0.00 -0.38 -0.10 -0.08 -0.00 0.01 0.02 0.01 0.01 0.00 -0.28 -0.10 -0.06 0.05 -0.08 -0.01 -0.02 -0.04 0.02 -0.05 -0.01 -0.05 -0.03 -0.03 0.02 0.04 0.09 -0.21 0.02 0.02 0.02 0.05 -0.07 0.00 0.01 0.01 0.01 0.06 0.01 0.02 0.08 0.02 0.02 0.08 -0.02 -0.00 -0.06 -0.11 0.06 -0.12 -0.26 0.10 0.04 0.10 0.17 0.05 -0.02 0.02 -0.35 -0.16 -0.08 0.05 -0.04 -0.01 -0.00 -0.03 0.05 -0.33 -0.13 -0.08 -0.38 0.53 0.16 -0.01 -0.02 -0.10 0.02 -0.03 -0.08 -0.01 0.02 0.00 0.13 0.09 -0.13 -0.08 0.06 0.05 -0.10 0.07 0.04 0.05 0.01 0.02 -0.04 -0.03 0.01 -0.04 -0.03 0.02 -0.03 -0.03 0.00 -0.03 -0.10 0.23 0.16 0.40 -0.32 -0.09 -0.03 -0.02 -0.04 0.01 -0.00 0.26 0.08 0.05 0.01 -0.06 -0.07 -0.03 -0.07 -0.01 0.19 0.11 0.02 -0.38 0.52 0.10 -0.03 -0.02 0.04 -0.05 0.00 -0.01 0.05 0.05 0.03 0.13 0.09 -0.03 0.03 -0.01 -0.02 0.15 -0.05 0.07 -0.04 -0.04 0.01 0.10 -0.01 -0.10 0.15 0.06 0.00 0.11 -0.00 -0.05 -0.22 -0.26 -0.17 0.08 0.13 -0.09 0.01 0.01 0.04 -0.05 0.09 -0.03 0.29 0.31 0.10 0.05 0.01 0.21 -0.01 0.05 0.27 0.23 0.10 0.12 -0.17 0.33 0.31 0.03 -0.03 0.04 0.03 -0.02 0.02 -0.17 -0.10 -0.13 0.00 -0.06 -0.19 -0.00 0.00 -0.01 0.06 -0.00 0.04 0.09 -0.02 -0.12 -0.07 0.01 -0.08 -0.05 0.01 -0.04 -0.11 0.07 -0.01 -0.02 -0.05 -0.07 -0.14 -0.17 0.37 0.21 -0.12 -0.21 0.06 0.04 0.01 -0.43 -0.07 -0.07 -0.00 -0.05 0.02 -0.05 -0.05 0.08 -0.33 -0.12 -0.05 -0.21 0.30 0.13 -0.01 0.10 0.13 -0.00 0.06 0.21 -0.01 0.01 0.01 0.12 0.06 -0.09 0.11 -0.11 -0.09 -0.04 -0.02 -0.19 -0.07 0.02 -0.07 0.01 -0.26 0.00 -0.04 -0.19 0.03 0.04 -0.20 0.03 0.09 0.17 0.16 0.04 -0.10 0.06 0.12 0.01 -0.18 0.01 0.31 -0.05 -0.27 0.41 -0.01 -0.12 -0.04 -0.01 -0.03 -0.11 -0.06 -0.18 0.14 0.02 -0.06 -0.15 -0.05 0.11 -0.03 -0.02 0.11 -0.13 0.07 0.06 0.02 0.03 -0.13 0.03 -0.02 -0.05 0.01 0.05 -0.16 0.28 0.06 0.04 -0.29 -0.08 -0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.12 -0.38 -0.30 0.07 0.07 -0.09 0.24 -0.03 -0.31 -0.00 -0.01 -0.00 0.04 -0.01 0.00 0.01 -0.02 -0.01 -0.16 0.20 -0.00 0.03 0.01 -0.00 0.03 -0.12 -0.05 0.01 0.01 -0.02 -0.07 -0.18 0.08 -0.02 0.04 0.02 0.47 -0.02 0.23 -0.02 -0.02 0.03 -0.14 0.38 0.08 0.00 0.01 0.02 -0.00 0.03 0.00 0.01 0.03 0.01 -0.00 0.02 -0.01 0.09 0.29 0.23 0.07 0.10 -0.11 0.33 -0.04 -0.37 -0.00 -0.04 0.01 0.05 -0.04 0.01 0.01 0.02 0.01 0.14 -0.15 0.01 0.03 -0.02 0.00 -0.02 0.13 0.05 -0.01 0.02 -0.01 -0.10 -0.21 0.11 0.01 -0.04 -0.02 -0.37 0.02 -0.20 -0.01 -0.04 0.03 -0.16 0.47 0.11 -0.00 0.03 0.00 0.01 0.04 0.04 -0.01 0.09 0.03 0.02 0.05 0.04 0.01 0.01 0.02 0.03 -0.02 -0.02 0.01 0.00 0.01 0.02 -0.03 -0.07 -0.07 0.60 0.24 -0.03 -0.03 -0.00 -0.01 -0.02 -0.03 -0.06 -0.54 0.41 -0.07 -0.04 -0.01 -0.02 0.00 -0.00 -0.05 -0.01 -0.04 0.01 0.01 0.01 0.01 0.00 0.02 0.00 -0.00 -0.00 0.02 -0.00 0.01 0.05 0.02 -0.27 -0.05 0.22 -0.20 0.00 0.17 -0.19 -0.12 0.16 -0.19 0.08 0.09 0.04 0.43 -0.11 -0.05 -0.09 0.06 0.06 -0.00 -0.05 0.01 0.05 -0.16 -0.04 -0.23 -0.13 0.05 -0.22 -0.19 0.09 0.01 0.03 -0.06 -0.20 -0.08 0.07 0.29 -0.14 0.06 0.23 -0.14 -0.00 0.05 0.03 0.04 0.04 0.06 -0.01 -0.06 0.06 0.05 -0.07 0.04 0.04 -0.05 0.27 -0.02 0.30 0.03 -0.04 0.34 0.05 -0.13 0.32 -0.01 0.06 0.07 0.08 0.07 -0.28 0.16 -0.01 0.09 -0.04 -0.06 -0.02 -0.00 0.02 0.10 -0.18 -0.06 -0.22 -0.11 0.05 -0.17 -0.06 -0.05 0.11 0.20 -0.11 -0.32 -0.30 -0.02 -0.18 0.08 -0.03 -0.14 0.07 0.03 0.06 0.03 0.05 0.02 0.04 0.03 0.04 -0.04 -0.04 0.04 -0.01 -0.02 0.20 0.04 0.09 0.03 -0.02 -0.00 -0.04 -0.06 -0.17 -0.04 0.12 0.24 -0.00 -0.01 -0.03 0.46 -0.33 -0.09 0.00 0.01 0.04 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.02 -0.00 -0.02 -0.13 -0.18 0.27 0.01 0.03 -0.02 0.36 0.18 0.07 -0.02 0.03 0.02 -0.40 -0.10 -0.30 -0.00 0.00 -0.00 0.03 0.01 -0.01 0.01 0.01 0.00 0.04 -0.02 0.02 -0.05 -0.03 -0.02 0.01 0.02 0.03 -0.10 -0.02 -0.20 0.00 -0.16 -0.06 -0.00 -0.01 -0.04 -0.34 0.24 0.06 0.00 -0.01 -0.03 -0.00 -0.00 -0.01 0.00 0.04 0.01 -0.03 -0.01 -0.03 -0.18 -0.27 0.39 0.00 -0.03 0.03 0.52 0.27 0.11 0.01 -0.02 -0.02 0.27 0.08 0.19 -0.00 0.01 -0.01 0.04 0.01 -0.01 -0.00 -0.01 -0.00 -0.02 0.01 -0.01 0.09 0.02 0.04 -0.01 -0.01 -0.01 -0.27 0.45 -0.03 -0.23 -0.44 0.16 0.01 0.02 0.02 0.07 -0.02 -0.02 -0.03 0.01 0.03 -0.01 -0.00 0.00 -0.01 -0.03 -0.01 0.01 -0.01 0.01 -0.03 0.09 -0.03 -0.02 0.01 -0.02 -0.03 -0.03 -0.01 0.00 0.02 -0.00 -0.09 -0.12 0.03 0.00 -0.00 -0.00 -0.03 -0.00 -0.01 0.00 0.01 -0.00 0.02 -0.04 -0.01 0.62 0.06 0.05 -0.00 0.00 0.00 -0.02 -0.07 -0.14 -0.03 -0.01 0.07 0.06 0.14 0.11 -0.00 0.01 -0.01 0.06 -0.01 -0.06 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.02 -0.02 -0.00 -0.55 0.62 0.14 -0.01 -0.02 0.01 -0.03 0.02 0.00 -0.00 -0.01 0.01 0.09 0.31 -0.22 0.02 -0.03 -0.01 -0.17 -0.01 -0.08 -0.00 -0.01 0.01 -0.04 0.08 0.02 -0.04 0.01 0.09 -0.00 -0.00 -0.01 -0.06 0.12 0.03 -0.05 -0.02 0.12 -0.03 -0.06 -0.05 0.01 0.01 -0.01 0.13 -0.03 -0.14 -0.00 -0.00 0.00 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.26 -0.27 -0.08 0.00 0.02 -0.01 -0.01 -0.02 -0.00 -0.00 -0.02 0.02 0.18 0.67 -0.48 -0.01 0.01 0.00 0.08 0.00 0.03 -0.01 -0.03 0.02 -0.08 0.17 0.04 0.10 0.00 -0.06 -0.01 0.01 -0.02 0.07 -0.26 -0.16 -0.04 -0.20 -0.10 -0.01 -0.02 -0.01 0.06 -0.04 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.04 -0.01 0.17 0.05 0.00 0.01 0.01 0.11 -0.09 -0.05 -0.03 -0.15 0.10 -0.06 -0.01 -0.00 -0.00 0.01 0.01 -0.05 0.02 -0.05 -0.00 0.00 0.00 0.02 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.10 0.86 0.01 0.01 -0.00 -0.18 -0.15 -0.56 -0.23 0.08 0.65 -0.01 -0.01 -0.01 -0.13 0.11 -0.00 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.02 0.01 0.02 0.14 -0.02 -0.10 0.01 0.00 0.00 -0.17 -0.07 -0.01 0.01 -0.01 -0.02 0.07 -0.08 0.11 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.18 -0.01 -0.05 0.00 -0.03 -0.05 0.12 0.32 0.54 -0.10 0.35 0.51 0.00 0.01 0.01 -0.11 0.08 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.01 -0.01 0.05 0.02 -0.01 -0.01 -0.02 -0.08 0.00 0.06 -0.00 -0.04 0.03 0.13 0.05 0.01 0.00 -0.01 -0.02 0.07 -0.04 0.08 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.09 0.01 0.34 0.00 0.00 -0.00 -0.01 0.08 0.00 0.03 -0.11 -0.01 -0.04 -0.16 -0.09 -0.15 0.09 0.06 -0.38 -0.01 0.37 0.01 -0.03 0.01 -0.12 0.29 0.14 0.00 0.00 -0.00 -0.01 -0.02 0.04 -0.01 0.23 -0.25 -0.02 -0.02 -0.01 0.02 0.00 0.01 -0.16 -0.07 -0.17 0.01 0.01 0.01 -0.18 0.01 -0.05 0.04 -0.03 -0.02 -0.20 0.49 0.01 -0.12 -0.03 0.01 0.01 0.00 0.00 -0.08 0.05 -0.04 0.03 0.02 -0.03 0.12 0.51 0.30 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.01 -0.03 0.01 -0.11 0.26 0.13 -0.01 -0.01 0.01 0.05 0.09 -0.18 -0.02 0.20 -0.23 0.12 0.09 0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.03 -0.03 0.57 -0.05 0.17 0.00 -0.00 -0.00 -0.01 0.02 0.00 -0.04 -0.02 0.03 0.01 0.00 0.00 -0.05 0.08 -0.02 0.02 -0.02 -0.02 -0.05 -0.22 -0.13 0.01 -0.01 -0.00 0.30 0.01 -0.30 0.01 -0.05 0.01 -0.18 0.41 0.20 -0.00 -0.00 0.00 0.02 0.02 -0.02 -0.02 0.32 -0.36 0.02 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.02 0.01 0.01 -0.25 0.02 -0.07 -0.03 0.02 0.02 0.16 -0.39 -0.01 -0.07 -0.03 0.03 0.00 -0.01 0.00 -0.15 -0.03 -0.09 0.04 0.28 -0.06 -0.03 -0.13 -0.08 0.33 -0.19 -0.13 -0.12 -0.00 0.12 0.00 -0.01 0.00 -0.02 0.04 0.02 -0.03 -0.03 0.02 0.14 0.21 -0.36 -0.00 0.03 -0.03 0.24 0.20 0.10 -0.05 0.00 -0.01 0.37 0.13 0.34 0.01 0.01 0.01 -0.15 0.01 -0.04 0.01 -0.01 -0.01 -0.07 0.16 0.00 0.17 -0.00 0.05 -0.01 0.00 0.00 0.12 -0.10 0.04 -0.08 0.04 0.05 0.02 0.07 0.04 0.29 -0.16 -0.11 -0.06 -0.00 0.06 0.00 -0.02 0.00 -0.06 0.14 0.07 0.03 0.03 -0.02 -0.17 -0.26 0.47 -0.01 0.12 -0.13 -0.34 -0.27 -0.13 -0.04 0.00 -0.01 0.32 0.11 0.29 -0.01 -0.00 -0.01 0.09 -0.01 0.02 0.00 -0.01 -0.00 -0.03 0.08 0.00 0.16 0.01 -0.03 -0.04 -0.00 -0.00 0.12 -0.44 0.01 0.03 0.44 0.06 -0.00 -0.01 -0.00 -0.21 0.13 0.06 0.01 0.00 -0.01 -0.00 -0.01 0.00 -0.03 0.06 0.03 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.07 -0.07 0.00 0.01 0.01 0.02 -0.01 0.00 -0.17 -0.07 -0.15 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.67 0.06 -0.04 -0.00 -0.04 0.01 -0.43 0.41 -0.29 0.34 0.49 -0.24 0.00 0.01 0.01 -0.07 0.03 0.03 0.01 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.03 -0.02 0.02 0.01 -0.00 -0.04 -0.10 0.16 -0.00 -0.05 0.04 -0.18 -0.12 -0.05 0.01 -0.01 0.00 -0.06 -0.03 -0.05 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.05 0.21 -0.09 -0.01 0.01 0.61 0.29 -0.32 0.57 -0.13 0.24 0.00 0.00 0.00 0.04 -0.02 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 0.07 0.05 -0.01 0.00 0.00 -0.00 0.05 0.03 -0.01 -0.00 0.00 0.00 0.07 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.08 0.01 -0.00 -0.01 0.04 -0.04 -0.49 -0.31 0.28 0.64 -0.24 0.30 -0.00 -0.00 -0.00 0.04 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 0.01 0.00 -0.01 0.00 -0.03 -0.02 0.00 -0.00 0.00 0.00 0.06 -0.02 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 0.01 -0.09 -0.01 0.01 -0.06 0.00 -0.09 -0.04 0.03 0.09 -0.02 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 -0.01 0.00 -0.00 -0.00 0.02 0.02 0.02 -0.01 0.03 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.02 0.02 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.09 0.98 -0.09 0.01 0.00 -0.00 -0.05 -0.03 0.03 -0.05 0.01 -0.02 0.02 0.01 0.01 0.02 0.03 0.05 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.02 0.50 0.35 0.42 -0.00 -0.00 -0.00 -0.00 0.02 -0.07 -0.03 0.02 0.02 0.41 -0.36 -0.35 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.03 0.02 -0.02 -0.04 0.01 -0.02 -0.02 -0.00 -0.01 0.03 0.03 0.06 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 0.02 0.02 -0.44 -0.31 -0.37 0.00 0.00 -0.00 0.00 -0.01 0.06 -0.03 0.02 0.02 0.47 -0.41 -0.40 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.05 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.05 -0.01 -0.05 -0.29 0.66 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.26 -0.44 -0.47 -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 -0.02 -0.01 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.00 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.52 -0.21 0.07 -0.01 -0.01 -0.01 0.07 -0.42 0.09 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.03 -0.02 -0.02 -0.06 0.50 0.23 -0.02 0.02 0.01 0.26 0.15 -0.31 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.40 -0.16 0.05 0.01 0.01 0.02 -0.09 0.54 -0.12 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.01 -0.02 -0.00 -0.01 0.02 -0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.05 0.39 0.18 0.03 -0.02 -0.02 -0.34 -0.19 0.39 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.06 -0.06 -0.10 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.06 0.06 0.05 0.02 0.00 -0.00 -0.00 -0.05 -0.31 0.93 0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -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 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.47 0.43 0.75 0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.04 0.12 -0.03 -0.03 -0.05 -0.07 0.04 0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -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 0.01 -0.00 0.01 -0.00 0.02 -0.01 -0.07 -0.03 -0.31 0.62 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.27 0.48 0.46 -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 0.01 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 0.39 -0.14 0.06 -0.00 -0.00 -0.00 -0.11 0.54 -0.10 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 0.03 0.01 0.03 -0.39 -0.19 -0.02 -0.04 0.03 0.36 0.17 -0.40 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.52 -0.18 0.08 -0.00 -0.00 -0.00 0.08 -0.41 0.08 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 0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 0.04 0.01 0.04 -0.51 -0.25 0.01 0.03 -0.02 -0.27 -0.13 0.31 0.00 -0.00 0.00 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 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 1.00783 109.07121 1295.00481 2809.38875 3759.83716 1.0 -7.0E-4 1.0E-4 7.0E-4 1.0 0.00212 -1.0E-4 -0.00212 1.0 asymmetric 1 0.06688 0.03083 0.02304 1.39362 0.64240 0.48001 411112.3 21.23 26.41 49.42 70.56 89.81 97.10 105.77 133.51 139.95 154.59 259.18 265.95 290.20 311.01 322.49 332.26 339.76 403.82 416.23 416.88 502.61 546.26 570.49 746.40 767.85 1086.39 1197.74 1200.22 1339.97 1546.65 1787.44 2351.42 2352.49 2354.87 2369.57 2382.38 2453.46 2474.50 3689.55 3902.77 4610.94 4945.07 4954.12 5483.64 5490.11 5490.26 5583.27 5585.53 5620.00 5629.32 5629.49 0.156584 0.174420 0.175364 0.107612 -459.052705 -459.034870 -459.033926 -459.101678 109.450 53.624 142.596 0.000 0.000 0.000 0.889 2.981 39.977 0.889 2.981 30.993 107.673 47.662 71.626 1 0.593 1.986 7.238 2 0.593 1.986 6.805 3 0.594 1.983 5.561 4 0.595 1.978 4.856 5 0.597 1.972 4.379 6 0.598 1.970 4.225 7 0.599 1.966 4.057 8 0.602 1.954 3.600 9 0.603 1.951 3.508 10 0.606 1.943 3.315 11 0.629 1.867 2.327 12 0.631 1.861 2.279 13 0.639 1.837 2.118 14 0.645 1.816 1.991 15 0.649 1.804 1.925 16 0.653 1.794 1.872 17 0.655 1.785 1.832 18 0.680 1.709 1.530 19 0.686 1.694 1.478 20 0.686 1.693 1.475 21 0.727 1.577 1.169 22 0.750 1.513 1.040 23 0.763 1.478 0.976 24 0.874 1.208 0.613 25 0.889 1.176 0.579 0.317633e-49 -49.498074 -113.973528 0.335503e+23 22.525696 51.867332 0.535840e-63 -63.270965 -145.686781 1 0.140376e+02 1.147293 2.641739 2 0.112854e+02 1.052517 2.423509 3 0.602650e+01 0.780065 1.796167 4 0.421539e+01 0.624837 1.438741 5 0.330715e+01 0.519453 1.196086 6 0.305696e+01 0.485289 1.117420 7 0.280403e+01 0.447783 1.031057 8 0.221465e+01 0.345305 0.795095 9 0.211104e+01 0.324497 0.747183 10 0.190717e+01 0.280389 0.645619 11 0.111491e+01 0.047241 0.108776 12 0.108474e+01 0.035327 0.081342 13 0.987933e+00 -0.005273 -0.012141 14 0.916524e+00 -0.037856 -0.087167 15 0.880956e+00 -0.055046 -0.126747 16 0.852534e+00 -0.069288 -0.159542 17 0.831796e+00 -0.079983 -0.184168 18 0.684777e+00 -0.164451 -0.378662 19 0.661285e+00 -0.179612 -0.413571 20 0.660091e+00 -0.180396 -0.415377 21 0.528375e+00 -0.277058 -0.637949 22 0.476322e+00 -0.322099 -0.741660 23 0.450659e+00 -0.346152 -0.797045 24 0.311492e+00 -0.506553 -1.166382 25 0.298639e+00 -0.524853 -1.208519 0.565985e+09 8.752805 20.154079 1 0.145465e+02 1.162758 2.677350 2 0.117965e+02 1.071752 2.467800 3 0.654721e+01 0.816056 1.879039 4 0.474494e+01 0.676230 1.557078 5 0.384473e+01 0.584866 1.346703 6 0.359758e+01 0.556010 1.280261 7 0.334826e+01 0.524819 1.208441 8 0.277039e+01 0.442541 1.018989 9 0.266945e+01 0.426422 0.981872 10 0.247162e+01 0.392982 0.904874 11 0.172190e+01 0.236007 0.543426 12 0.169443e+01 0.229024 0.527347 13 0.160725e+01 0.206084 0.474527 14 0.154404e+01 0.188658 0.434401 15 0.151296e+01 0.179827 0.414067 16 0.148834e+01 0.172702 0.397661 17 0.147051e+01 0.167467 0.385607 18 0.134789e+01 0.129655 0.298541 19 0.132903e+01 0.123536 0.284452 20 0.132808e+01 0.123225 0.283736 21 0.122745e+01 0.089003 0.204937 22 0.119057e+01 0.075754 0.174430 23 0.117312e+01 0.069343 0.159668 24 0.108909e+01 0.037064 0.085343 25 0.108240e+01 0.034386 0.079177 0.100000e+01 0.000000 0.000000 0.447733e+08 7.651019 17.617123 0.132395e+07 6.121872 14.096131 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0191 0.4989 -0.4025 0.6413 19.7941 -1.4017 -28.1839 -1.2514 -0.0828 1.2269 23.0579 1.8621 -24.9201 -1.2514 -0.0828 1.2269 1.9131 55.9872 6.6737 -11.1637 -106.9875 -45.4362 4.1760 4.4830 -26.2180 0.2388 -346.1264 -180.9058 -101.2936 -9.7877 -7.1588 -81.1884 -17.1499 -15.3258 -14.7804 -131.1321 -190.1180 -87.8339 115.7836 19.1291 15.9288 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -459.2092896 1.173E-9 1.036E-5 0.1565844 0.1744198 -459.0348698 -459.0339257 -459.1016776 -4.408044,-7.7009592,12.1090032,-10.5585481,0.3498624,-9.8462072 C01 [X(H13O6)] 0.2481177 0.0387784 -0.0245035 -1.113588 0.1319389 0.0420602 0.1027483 -0.6234075 0.3075847 0.0043852 0.308287 -1.2342211 0.4732778 0.2266785 -0.5049137 0.2401295 0.5114078 -0.4835582 -0.4357229 -0.3981074 1.1654915 0.7161781 -0.2444909 0.6289443 -0.1776813 0.3830439 -0.2400846 0.6092327 -0.3187949 1.0474387 0.3576956 0.028542 -0.0077313 0.0250979 0.3377712 -0.0415112 -0.0226777 -0.0231877 0.2414889 0.3415135 0.0264548 -0.0487643 0.0381263 0.3180702 0.0329658 -0.0432419 -0.0049989 0.2628461 0.3123141 0.027255 0.0125144 0.0478933 0.2581245 0.036104 0.0016824 0.0427948 0.3652563 -0.7582453 0.0765967 0.0639239 0.084983 -0.5516339 -0.0116606 0.0834267 -0.0153822 -0.6828651 0.263478 0.018936 0.0093789 0.0482187 0.3214863 -0.017313 0.0074574 -0.0134287 0.38221 -0.5933044 0.0036545 0.1243865 -0.0241707 -0.6974256 0.0665444 0.1048459 0.043443 -1.1964079 0.2767758 -0.0207642 0.0823605 -0.028501 0.3632116 0.2931503 0.0342381 0.2200008 0.9526383 0.2545239 0.0354473 0.0149662 0.0074855 0.3227629 -0.0009459 0.00683 -0.000665 0.3873659 0.3016619 -0.0462887 0.0241037 -0.0301942 0.3532394 0.0010365 0.051562 0.0244733 0.2672996 -0.8190863 0.179964 -0.2128251 0.1647787 -0.8895739 0.1971993 -0.1876651 0.2269145 -0.7825747 0.3725471 -0.2009853 0.0290964 -0.2475247 0.9347355 -0.2114361 0.0104454 -0.1371426 0.2846736 -0.6156839 -0.0756936 0.014012 -0.071405 -0.6009561 -0.0518171 0.0252599 -0.0260174 -0.7175809 0.3556732 0.0295917 -0.0166357 0.0333312 0.3310532 -0.0306705 -0.0002188 -0.0494198 0.2458221 -0.5591835 0.0366414 -0.057708 0.0533357 -0.7143688 0.0094721 -0.0546851 -0.0142404 -0.660273 0.3185386 0.0401769 0.0043936 0.0186329 0.2532004 0.0486169 0.0155132 0.0419042 0.3617613 1.1149137 -0.273655 -0.2015624 -0.285284 0.3892588 0.096323 -0.2106675 0.0935674 0.3096303 47.8970356|-3.1516795|46.6375381|0.0279097|-2.4660871|51.5035921 -0.000017315 0.000002924 0.000007224 -0.000010878 -0.000006406 -0.000000298 0.000009338 -0.000006736 0.000001499 -0.000005567 0.000006608 0.000008238 -0.000000975 0.000002655 -0.000000028 -0.000001237 0.000012489 -0.000003310 -0.000021927 0.000005352 0.000003715 0.000003010 0.000003137 0.000001246 0.000009973 0.000014108 0.000002403 -0.000002169 0.000001439 0.000019909 0.000002964 -0.000003369 0.000000116 0.000001299 0.000000118 -0.000008995 0.000005830 0.000001435 0.000008027 -0.000004521 0.000013918 -0.000011745 0.000003072 -0.000010448 -0.000029712 0.000003164 -0.000001834 0.000008143 0.000003490 -0.000034597 0.000010163 -0.000002048 0.000007393 -0.000001999 0.000024497 -0.000008187 -0.000014596 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.6057,-.1529,-.1856;.1491,-.6538,.5918;-.0098,.024,-.9923;.1325,-.8017,4.9797;-1.0766,-.2437,-2.871;-2.6362,3.1495,-2.6215;2.9336,-1.119,-.8806;3.7406,-.5929,-.8548;-.4379,-1.3674,1.7416;-.4224,-1.0047,2.6571;3.1982,-2.0424,-.9558;-1.1747,-1.9827,1.6767;-.9366,.3209,-2.1049;-1.2209,1.2337,-2.3414;-.3671,-.4089,4.256;-.8673,.3248,4.6288;-1.7452,2.8067,-2.7495;-1.2503,3.4863,-3.2193;1.4841,-.5513,-.4417; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] 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 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.6057,-.1529,-.1856;.1491,-.6538,.5918;-.0098,.024,-.9923;.1325,-.8017,4.9797;-1.0766,-.2437,-2.871;-2.6362,3.1495,-2.6215;2.9336,-1.119,-.8806;3.7406,-.5929,-.8548;-.4379,-1.3674,1.7416;-.4224,-1.0047,2.6571;3.1982,-2.0424,-.9558;-1.1747,-1.9827,1.6767;-.9366,.3209,-2.1049;-1.2209,1.2337,-2.3414;-.3671,-.4088,4.256;-.8673,.3248,4.6288;-1.7452,2.8067,-2.7495;-1.2503,3.4863,-3.2193;1.4841,-.5513,-.4417; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #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 basicity/ CONF86 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 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 265.4584740406 19 19 19 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) -0.0108627916 0.000000 1.031388 0.000000 1.029903 1.730288 0.000000 5.227421 4.390460 6.030496 0.000000 3.170044 3.696091 2.176993 7.962832 0.000000 5.229584 5.705047 4.395549 9.003126 3.742780 0.000000 2.614526 3.184036 3.159508 6.503120 4.561715 7.230029 0.000000 3.235649 3.872411 3.803298 6.863201 5.233801 7.602016 0.963735 0.000000 2.505627 1.475048 3.097278 3.336355 4.790174 6.653625 4.278388 4.980061 0.000000 3.140605 2.171411 3.813940 2.396639 5.618378 7.072581 4.877581 5.461967 0.984873 0.000000 3.299224 3.690643 3.816110 6.794781 5.017662 7.985630 0.963477 1.550950 4.577457 5.219065 0.000000 3.160079 2.166878 3.536577 3.743424 4.869809 6.851993 4.915660 5.700881 0.962053 1.575899 5.104523 0.000000 2.507294 3.066078 1.478193 7.252258 0.961940 3.340080 4.307040 4.926887 4.230163 4.969709 4.899208 4.434416 0.000000 3.147436 3.747411 2.179527 7.718418 1.576038 2.398283 4.992915 5.492143 4.904010 5.534701 5.672854 5.147091 0.984805 0.000000 4.554119 3.708476 5.278203 0.963182 7.164094 8.069118 6.146860 6.559524 2.691887 1.707231 6.522527 3.127556 6.427903 6.852232 0.000000 5.057368 4.276465 5.694083 1.546501 7.524216 7.979686 6.847309 7.221170 3.374032 2.419339 7.302103 3.759445 6.734083 7.038166 0.963019 0.000000 4.567195 5.169867 3.720616 8.734283 3.125210 0.963151 6.387147 6.726236 6.269111 6.745943 7.153237 6.546390 2.692288 1.707598 7.830477 7.833953 0.000000 5.088360 5.798523 4.299519 9.355408 3.750248 1.546408 6.647080 6.865908 6.987731 7.442197 7.448435 7.340736 3.370402 2.417808 8.475428 8.469695 0.963050 0.000000 0.997987 1.691399 1.692888 5.592947 3.543056 5.951850 1.617405 2.294415 3.021013 3.666370 2.329343 3.688535 3.063799 3.756663 5.051272 5.657447 5.199158 5.612031 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0011,.6386,-.1348;-.8181,.193,.3099;.9041,.3536,.2652;-4.7908,-1.3761,-.7059;2.6647,.2857,1.5439;4.1292,-2.5581,-.3994;-.206,3.2279,-.4338;-.1594,3.6543,-1.2969;-2.0312,-.4051,.8983;-2.701,-.8872,.3608;-.5688,3.8731,.183;-2.0928,-.7206,1.8051;2.1889,-.1264,.8165;2.829,-.6681,.3;-3.8914,-1.6899,-.5629;-3.8295,-2.5566,-.9782;3.9388,-1.6298,-.5715;4.5482,-1.3436,-1.2601;-.098,1.6281,-.2221; 1.3936174 0.6423964 0.4800052 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= 210 RedAO= T EigKep= 6.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209289645878 -459.209289646 1 4.577445409142e+02 -1.607865368254e+03 4.254639264453e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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. PT21.500S Tue Jul 18 19:14:21 2023 -19.31397 -19.29328 -19.27233 -19.27221 -19.27129 -19.27125 -1.21929 -1.18069 -1.16735 -1.16510 -1.15445 -1.15174 -0.73241 -0.73051 -0.70300 -0.68874 -0.68831 -0.68226 -0.68214 -0.59301 -0.56258 -0.56042 -0.53696 -0.52028 -0.51407 -0.48518 -0.46991 -0.46943 -0.46377 -0.46365 -0.12462 -0.10485 -0.10432 -0.07711 -0.06459 -0.03170 -0.02245 -0.01805 -0.01599 -0.01327 -0.00755 -0.00206 0.02363 0.02581 0.02977 0.03741 0.04285 0.05505 0.05797 0.06410 0.07944 0.09116 0.09536 0.10379 0.10851 0.11247 0.12766 0.13845 0.14985 0.15479 0.16067 0.17184 0.17658 0.18964 0.19737 0.20561 0.24502 0.35050 0.36026 0.36286 0.36842 0.37223 0.37976 0.38162 0.38406 0.44224 0.44435 0.46407 0.48918 0.51850 0.75383 0.78089 0.78328 0.78831 0.79351 0.82183 0.83715 0.83970 0.85277 0.86509 0.86564 0.86854 0.88506 0.89380 0.91444 0.92633 0.94694 0.95292 1.09574 1.09965 1.10436 1.12014 1.12029 1.14267 1.15356 1.15401 1.19627 1.21930 1.22514 1.24809 1.26061 1.26598 1.31634 1.32416 1.34783 1.36095 1.38151 1.39804 1.40747 1.45991 1.47605 1.49035 1.53184 1.55992 1.57451 1.59513 1.60147 1.79730 1.80463 1.82934 1.84350 1.84483 1.89362 1.89785 1.90276 1.93513 1.94771 1.96694 2.14706 2.15643 2.21135 2.21890 2.22729 2.23867 2.25962 2.26287 2.33021 2.33607 2.42186 2.42382 2.42518 2.55278 2.58157 2.58886 2.62095 2.62297 2.93153 2.93276 2.93324 2.97714 2.98392 2.99795 2.99993 3.00007 3.01318 3.01449 3.12130 3.13078 3.15433 3.16665 3.17599 3.18684 3.19863 3.53014 3.55050 3.55234 3.56953 3.57970 3.60171 3.70028 3.71687 3.71852 3.72588 3.73746 3.74457 3.75932 4.78011 4.79429 4.79521 4.80748 4.82283 4.86737 5.17348 5.17597 5.21541 5.21994 5.26909 5.46478 5.48105 5.48241 5.53803 5.54244 5.66654 5.74456 49.68518 49.71341 49.71701 49.74257 49.76960 49.78382 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.714724 0.538407 0.542603 0.309449 0.309817 0.309447 -0.624764 0.318586 -0.739714 0.487799 0.317905 0.308847 -0.743761 0.488005 -0.623043 0.311942 -0.623013 0.311956 0.514257 1.00000 -0.0191 0.4989 -0.4025 0.6413 19.7941 -1.4017 -28.1839 -1.2514 -0.0828 1.2269 23.0579 1.8621 -24.9201 -1.2514 -0.0828 1.2269 1.9131 55.9872 6.6738 -11.1637 -106.9875 -45.4362 4.1760 4.4830 -26.2180 0.2388 -346.1269 -180.9059 -101.2936 -9.7877 -7.1588 -81.1885 -17.1499 -15.3258 -14.7804 -131.1322 -190.1180 -87.8339 115.7835 19.1291 15.9288 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-166 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF86 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2092896 RMSD=1.711e-09 Dipole=0.2481177,0.0387781,-0.0245037 Quadrupole=-4.4080428,-7.7009584,12.1090012,-10.5585472,0.3498628,-9.8462078 PG=C01 [X(H13O6)] 0 0.6056559096 -0.1528783405 -0.1856382397 0 0.1490695722 -0.6537502988 0.5918045572 0 -0.009776543 0.024033692 -0.992264216 0 0.1325159988 -0.8016697383 4.9797407889 0 -1.0766030294 -0.2437355535 -2.8709554487 0 -2.6361844664 3.1494760176 -2.621510885 0 2.9335901301 -1.1190393985 -0.8806199573 0 3.7406290786 -0.5929170568 -0.8547656665 0 -0.4379249536 -1.3673828168 1.7415575814 0 -0.4223644785 -1.0046705499 2.657075413 0 3.1982136358 -2.0424049505 -0.955840824 0 -1.1746652647 -1.9826547706 1.6767456108 0 -0.9365762954 0.320947425 -2.1048915464 0 -1.2209326622 1.2336519562 -2.3414355283 0 -0.367104771 -0.4088500319 4.2560071249 0 -0.8673314558 0.3247563678 4.6288340074 0 -1.745244986 2.8066922455 -2.7495179893 0 -1.250345668 3.486250089 -3.2193498181 0 1.4840924904 -0.5513482225 -0.4416641831 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.6057,-.1529,-.1856;.1491,-.6538,.5918;-.0098,.024,-.9923;.1325,-.8017,4.9797;-1.0766,-.2437,-2.871;-2.6362,3.1495,-2.6215;2.9336,-1.119,-.8806;3.7406,-.5929,-.8548;-.4379,-1.3674,1.7416;-.4224,-1.0047,2.6571;3.1982,-2.0424,-.9558;-1.1747,-1.9827,1.6767;-.9366,.3209,-2.1049;-1.2209,1.2337,-2.3414;-.3671,-.4088,4.256;-.8673,.3248,4.6288;-1.7452,2.8067,-2.7495;-1.2503,3.4863,-3.2193;1.4841,-.5513,-.4417; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF86 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 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 265.4584740406 19 19 19 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) -0.0108627916 0.000000 1.031388 0.000000 1.029903 1.730288 0.000000 5.227421 4.390460 6.030496 0.000000 3.170044 3.696091 2.176993 7.962832 0.000000 5.229584 5.705047 4.395549 9.003126 3.742780 0.000000 2.614526 3.184036 3.159508 6.503120 4.561715 7.230029 0.000000 3.235649 3.872411 3.803298 6.863201 5.233801 7.602016 0.963735 0.000000 2.505627 1.475048 3.097278 3.336355 4.790174 6.653625 4.278388 4.980061 0.000000 3.140605 2.171411 3.813940 2.396639 5.618378 7.072581 4.877581 5.461967 0.984873 0.000000 3.299224 3.690643 3.816110 6.794781 5.017662 7.985630 0.963477 1.550950 4.577457 5.219065 0.000000 3.160079 2.166878 3.536577 3.743424 4.869809 6.851993 4.915660 5.700881 0.962053 1.575899 5.104523 0.000000 2.507294 3.066078 1.478193 7.252258 0.961940 3.340080 4.307040 4.926887 4.230163 4.969709 4.899208 4.434416 0.000000 3.147436 3.747411 2.179527 7.718418 1.576038 2.398283 4.992915 5.492143 4.904010 5.534701 5.672854 5.147091 0.984805 0.000000 4.554119 3.708476 5.278203 0.963182 7.164094 8.069118 6.146860 6.559524 2.691887 1.707231 6.522527 3.127556 6.427903 6.852232 0.000000 5.057368 4.276465 5.694083 1.546501 7.524216 7.979686 6.847309 7.221170 3.374032 2.419339 7.302103 3.759445 6.734083 7.038166 0.963019 0.000000 4.567195 5.169867 3.720616 8.734283 3.125210 0.963151 6.387147 6.726236 6.269111 6.745943 7.153237 6.546390 2.692288 1.707598 7.830477 7.833953 0.000000 5.088360 5.798523 4.299519 9.355408 3.750248 1.546408 6.647080 6.865908 6.987731 7.442197 7.448435 7.340736 3.370402 2.417808 8.475428 8.469695 0.963050 0.000000 0.997987 1.691399 1.692888 5.592947 3.543056 5.951850 1.617405 2.294415 3.021013 3.666370 2.329343 3.688535 3.063799 3.756663 5.051272 5.657447 5.199158 5.612031 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0011,.6386,-.1348;-.8181,.193,.3099;.9041,.3536,.2652;-4.7908,-1.3761,-.7059;2.6647,.2857,1.5439;4.1292,-2.5581,-.3994;-.206,3.2279,-.4338;-.1594,3.6543,-1.2969;-2.0312,-.4051,.8983;-2.701,-.8872,.3608;-.5688,3.8731,.183;-2.0928,-.7206,1.8051;2.1889,-.1264,.8165;2.829,-.6681,.3;-3.8914,-1.6899,-.5629;-3.8295,-2.5566,-.9782;3.9388,-1.6298,-.5715;4.5482,-1.3436,-1.2601;-.098,1.6281,-.2221; 1.3936174 0.6423964 0.4800052 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= 210 RedAO= T EigKep= 6.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209289645878 -459.209289646 1 4.577445409142e+02 -1.607865368254e+03 4.254639264453e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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. PT156.400S Tue Jul 18 19:14:44 2023 -19.31397 -19.29328 -19.27233 -19.27221 -19.27129 -19.27125 -1.21929 -1.18069 -1.16735 -1.16510 -1.15445 -1.15174 -0.73241 -0.73051 -0.70300 -0.68874 -0.68831 -0.68226 -0.68214 -0.59301 -0.56258 -0.56042 -0.53696 -0.52028 -0.51407 -0.48518 -0.46991 -0.46943 -0.46377 -0.46365 -0.12462 -0.10485 -0.10432 -0.07711 -0.06459 -0.03170 -0.02245 -0.01805 -0.01599 -0.01327 -0.00755 -0.00206 0.02363 0.02581 0.02977 0.03741 0.04285 0.05505 0.05797 0.06410 0.07944 0.09116 0.09536 0.10379 0.10851 0.11247 0.12766 0.13845 0.14985 0.15479 0.16067 0.17184 0.17658 0.18964 0.19737 0.20561 0.24502 0.35050 0.36026 0.36286 0.36842 0.37223 0.37976 0.38162 0.38406 0.44224 0.44435 0.46407 0.48918 0.51850 0.75383 0.78089 0.78328 0.78831 0.79351 0.82183 0.83715 0.83970 0.85277 0.86509 0.86564 0.86854 0.88506 0.89380 0.91444 0.92633 0.94694 0.95292 1.09574 1.09965 1.10436 1.12014 1.12029 1.14267 1.15356 1.15401 1.19627 1.21930 1.22514 1.24809 1.26061 1.26598 1.31634 1.32416 1.34783 1.36095 1.38151 1.39804 1.40747 1.45991 1.47605 1.49035 1.53184 1.55992 1.57451 1.59513 1.60147 1.79730 1.80463 1.82934 1.84350 1.84483 1.89362 1.89785 1.90276 1.93513 1.94771 1.96694 2.14706 2.15643 2.21135 2.21890 2.22729 2.23867 2.25962 2.26287 2.33021 2.33607 2.42186 2.42382 2.42518 2.55278 2.58157 2.58886 2.62095 2.62297 2.93153 2.93276 2.93324 2.97714 2.98392 2.99795 2.99993 3.00007 3.01318 3.01449 3.12130 3.13078 3.15433 3.16665 3.17599 3.18684 3.19863 3.53014 3.55050 3.55234 3.56953 3.57970 3.60171 3.70028 3.71687 3.71852 3.72588 3.73746 3.74457 3.75932 4.78011 4.79429 4.79521 4.80748 4.82283 4.86737 5.17348 5.17597 5.21541 5.21994 5.26909 5.46478 5.48105 5.48241 5.53803 5.54244 5.66654 5.74456 49.68518 49.71341 49.71701 49.74257 49.76960 49.78382 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.714724 0.538407 0.542603 0.309449 0.309817 0.309447 -0.624764 0.318586 -0.739714 0.487799 0.317905 0.308847 -0.743761 0.488005 -0.623043 0.311942 -0.623013 0.311956 0.514257 1.00000 -0.0191 0.4989 -0.4025 0.6413 19.7941 -1.4017 -28.1839 -1.2514 -0.0828 1.2269 23.0579 1.8621 -24.9201 -1.2514 -0.0828 1.2269 1.9131 55.9872 6.6738 -11.1637 -106.9875 -45.4362 4.1760 4.4830 -26.2180 0.2388 -346.1269 -180.9059 -101.2936 -9.7877 -7.1588 -81.1885 -17.1499 -15.3258 -14.7804 -131.1322 -190.1180 -87.8339 115.7835 19.1291 15.9288 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-166 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF86 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2092896 RMSD=1.711e-09 Dipole=0.2481177,0.0387781,-0.0245037 Quadrupole=-4.4080428,-7.7009584,12.1090012,-10.5585472,0.3498628,-9.8462078 PG=C01 [X(H13O6)] 0 0.6056559096 -0.1528783405 -0.1856382397 0 0.1490695722 -0.6537502988 0.5918045572 0 -0.009776543 0.024033692 -0.992264216 0 0.1325159988 -0.8016697383 4.9797407889 0 -1.0766030294 -0.2437355535 -2.8709554487 0 -2.6361844664 3.1494760176 -2.621510885 0 2.9335901301 -1.1190393985 -0.8806199573 0 3.7406290786 -0.5929170568 -0.8547656665 0 -0.4379249536 -1.3673828168 1.7415575814 0 -0.4223644785 -1.0046705499 2.657075413 0 3.1982136358 -2.0424049505 -0.955840824 0 -1.1746652647 -1.9826547706 1.6767456108 0 -0.9365762954 0.320947425 -2.1048915464 0 -1.2209326622 1.2336519562 -2.3414355283 0 -0.367104771 -0.4088500319 4.2560071249 0 -0.8673314558 0.3247563678 4.6288340074 0 -1.745244986 2.8066922455 -2.7495179893 0 -1.250345668 3.486250089 -3.2193498181 0 1.4840924904 -0.5513482225 -0.4416641831 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.6057,-.1529,-.1856;.1491,-.6538,.5918;-.0098,.024,-.9923;.1325,-.8017,4.9797;-1.0766,-.2437,-2.871;-2.6362,3.1495,-2.6215;2.9336,-1.119,-.8806;3.7406,-.5929,-.8548;-.4379,-1.3674,1.7416;-.4224,-1.0047,2.6571;3.1982,-2.0424,-.9558;-1.1747,-1.9827,1.6767;-.9366,.3209,-2.1049;-1.2209,1.2337,-2.3414;-.3671,-.4088,4.256;-.8673,.3248,4.6288;-1.7452,2.8067,-2.7495;-1.2503,3.4863,-3.2193;1.4841,-.5513,-.4417; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #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 basicity/ CONF86 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 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 387 A 351 A 351 491 387 30 30 265.4584740406 19 19 19 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) -0.0108627916 0.000000 1.031388 0.000000 1.029903 1.730288 0.000000 5.227421 4.390460 6.030496 0.000000 3.170044 3.696091 2.176993 7.962832 0.000000 5.229584 5.705047 4.395549 9.003126 3.742780 0.000000 2.614526 3.184036 3.159508 6.503120 4.561715 7.230029 0.000000 3.235649 3.872411 3.803298 6.863201 5.233801 7.602016 0.963735 0.000000 2.505627 1.475048 3.097278 3.336355 4.790174 6.653625 4.278388 4.980061 0.000000 3.140605 2.171411 3.813940 2.396639 5.618378 7.072581 4.877581 5.461967 0.984873 0.000000 3.299224 3.690643 3.816110 6.794781 5.017662 7.985630 0.963477 1.550950 4.577457 5.219065 0.000000 3.160079 2.166878 3.536577 3.743424 4.869809 6.851993 4.915660 5.700881 0.962053 1.575899 5.104523 0.000000 2.507294 3.066078 1.478193 7.252258 0.961940 3.340080 4.307040 4.926887 4.230163 4.969709 4.899208 4.434416 0.000000 3.147436 3.747411 2.179527 7.718418 1.576038 2.398283 4.992915 5.492143 4.904010 5.534701 5.672854 5.147091 0.984805 0.000000 4.554119 3.708476 5.278203 0.963182 7.164094 8.069118 6.146860 6.559524 2.691887 1.707231 6.522527 3.127556 6.427903 6.852232 0.000000 5.057368 4.276465 5.694083 1.546501 7.524216 7.979686 6.847309 7.221170 3.374032 2.419339 7.302103 3.759445 6.734083 7.038166 0.963019 0.000000 4.567195 5.169867 3.720616 8.734283 3.125210 0.963151 6.387147 6.726236 6.269111 6.745943 7.153237 6.546390 2.692288 1.707598 7.830477 7.833953 0.000000 5.088360 5.798523 4.299519 9.355408 3.750248 1.546408 6.647080 6.865908 6.987731 7.442197 7.448435 7.340736 3.370402 2.417808 8.475428 8.469695 0.963050 0.000000 0.997987 1.691399 1.692888 5.592947 3.543056 5.951850 1.617405 2.294415 3.021013 3.666370 2.329343 3.688535 3.063799 3.756663 5.051272 5.657447 5.199158 5.612031 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0011,.6386,-.1348;-.8181,.193,.3099;.9041,.3536,.2652;-4.7908,-1.3761,-.7059;2.6647,.2857,1.5439;4.1292,-2.5581,-.3994;-.206,3.2279,-.4338;-.1594,3.6543,-1.2969;-2.0312,-.4051,.8983;-2.701,-.8872,.3608;-.5688,3.8731,.183;-2.0928,-.7206,1.8051;2.1889,-.1264,.8165;2.829,-.6681,.3;-3.8914,-1.6899,-.5629;-3.8295,-2.5566,-.9782;3.9388,-1.6298,-.5715;4.5482,-1.3436,-1.2601;-.098,1.6281,-.2221; 1.3936174 0.6423964 0.4800052 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= 351 RedAO= T EigKep= 4.69D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 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= 376 376 376 376 376 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.214949956382 -459.227383029502 -0.012433073120 -459.227428099877 -0.000045070375 -459.227459585194 -0.000031485318 -459.227467720223 -0.000008135029 -459.227467815290 -0.000000095067 -459.227467844586 -0.000000029295 -459.227467845059 -0.000000000474 -459.227467845069 -0.000000000010 -459.227467845 9 4.577001368993e+02 -1.607838374306e+03 4.254631583126e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415271020 LenY= 1415120810 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. PT334.900S Tue Jul 18 19:15:26 2023 -19.31505 -19.29341 -19.27221 -19.27217 -19.27213 -19.27203 -1.21979 -1.17999 -1.16698 -1.16447 -1.15381 -1.15130 -0.73267 -0.73081 -0.70210 -0.68868 -0.68826 -0.68099 -0.68090 -0.59360 -0.56299 -0.56077 -0.53792 -0.52080 -0.51576 -0.48645 -0.47179 -0.47120 -0.46473 -0.46464 -0.12614 -0.10561 -0.10523 -0.07796 -0.06574 -0.03374 -0.02405 -0.01990 -0.01767 -0.01372 -0.00856 -0.00290 0.02225 0.02464 0.02918 0.03625 0.04056 0.05228 0.05541 0.06223 0.07820 0.08982 0.09246 0.09970 0.10633 0.10847 0.12290 0.13312 0.14537 0.14634 0.15587 0.16581 0.17233 0.18391 0.19107 0.20030 0.23924 0.33611 0.34369 0.34854 0.35020 0.35412 0.36394 0.36660 0.36715 0.41564 0.42083 0.43400 0.45659 0.46184 0.47536 0.49194 0.49455 0.49834 0.50039 0.51186 0.53691 0.53750 0.57434 0.58384 0.60260 0.60958 0.61562 0.62079 0.63496 0.64752 0.65486 0.66180 0.67478 0.68115 0.72117 0.73250 0.74467 0.77053 0.77981 0.80429 0.80689 0.81434 0.82684 0.83399 0.84451 0.86366 0.86683 0.87317 0.88046 0.88420 0.89949 0.90611 0.90974 0.96008 0.96670 0.97370 0.98438 0.98790 0.99786 1.01020 1.01451 1.02519 1.03391 1.03780 1.05057 1.05544 1.06409 1.06775 1.07371 1.09624 1.12764 1.14235 1.15835 1.18321 1.20595 1.22487 1.22772 1.24656 1.25837 1.27735 1.31122 1.33209 1.34352 1.35094 1.35997 1.38365 1.39602 1.41208 1.41574 1.45551 1.47151 1.49012 1.50869 1.51713 1.54813 1.58117 1.60595 1.61480 1.62399 1.76229 1.78120 1.80608 2.06637 2.08294 2.08950 2.13477 2.15761 2.55061 2.55183 2.55392 2.59580 2.59783 2.60950 2.63386 2.64385 2.66514 2.73139 2.75497 2.78361 2.86026 2.90240 2.91159 2.91324 2.96502 2.97802 3.03039 3.03998 3.07801 3.09440 3.10638 3.11125 3.11294 3.13097 3.14495 3.14953 3.16405 3.17876 3.19069 3.20440 3.20730 3.21071 3.23548 3.25179 3.27404 3.28064 3.36049 3.36354 3.37962 3.43843 3.44730 3.53792 3.55265 3.55593 3.65302 3.65717 3.70432 3.78919 3.81177 3.81244 3.82375 3.83661 3.85765 3.87342 3.87511 3.88174 3.90338 3.94835 4.01997 4.03207 4.07629 4.08122 4.09939 4.14824 4.15945 4.23585 4.25033 4.42654 4.44253 4.44449 4.49043 4.52374 4.56889 4.62752 4.64958 4.64988 4.76643 4.77427 4.77897 4.79327 4.84746 4.84905 4.86555 4.89736 4.91296 4.96718 4.97746 4.98254 5.00934 5.05696 5.06167 5.07444 5.08932 5.09369 5.09550 5.09686 5.11617 5.15545 5.16792 5.19802 5.22366 5.26923 5.30262 5.31240 5.31796 5.32419 5.33006 5.33161 5.36582 5.37658 5.39415 5.42566 5.43831 5.44246 5.44541 5.44555 5.46197 5.55324 5.55449 5.61667 5.63020 5.64058 5.64218 5.66844 5.68094 5.71366 5.74684 6.54577 6.60420 6.77261 6.80278 6.82392 6.85683 6.87892 6.88033 6.88063 6.88130 6.89781 6.94210 6.96433 14.17726 14.18822 14.18892 14.19293 14.20068 14.20792 14.21093 14.21346 14.22019 14.22553 14.25302 14.25908 14.30696 14.33831 14.34367 14.36026 14.37319 14.41804 14.51550 14.53370 14.53504 14.54898 14.55247 14.68601 14.74502 14.92585 14.92878 14.93180 14.95507 14.95538 49.78812 49.83554 49.83754 49.84904 49.89675 49.92950 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.746940 0.569145 0.567573 0.251857 0.239226 0.251810 -0.496463 0.255002 -0.655936 0.454231 0.254637 0.239819 -0.654763 0.452974 -0.497531 0.253406 -0.497557 0.253616 0.505897 1.00000 -0.0239 0.5309 -0.3952 0.6622 18.6889 -2.0397 -28.1787 -1.2442 -0.1112 1.1577 22.5321 1.8034 -24.3355 -1.2442 -0.1112 1.1577 1.3357 54.7020 6.7260 -10.5787 -103.6018 -43.9040 4.2082 4.6360 -25.3639 0.0521 -378.5110 -192.5846 -101.3748 -9.9739 -7.5345 -78.9826 -16.2734 -15.3179 -15.0207 -138.8841 -192.1433 -88.5214 111.8025 18.8179 15.8003 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-166 LAMSABHI 18-Jul-2023 0 Single Point basicity/ CONF86 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2274678 RMSD=3.349e-09 Dipole=0.2572411,0.0302342,-0.0281908 Quadrupole=-4.2846592,-7.5205537,11.805213,-10.3001442,0.3464265,-9.6509405 PG=C01 [X(H13O6)] 0 0.6056559096 -0.1528783405 -0.1856382397 0 0.1490695722 -0.6537502988 0.5918045572 0 -0.009776543 0.024033692 -0.992264216 0 0.1325159988 -0.8016697383 4.9797407889 0 -1.0766030294 -0.2437355535 -2.8709554487 0 -2.6361844664 3.1494760176 -2.621510885 0 2.9335901301 -1.1190393985 -0.8806199573 0 3.7406290786 -0.5929170568 -0.8547656665 0 -0.4379249536 -1.3673828168 1.7415575814 0 -0.4223644785 -1.0046705499 2.657075413 0 3.1982136358 -2.0424049505 -0.955840824 0 -1.1746652647 -1.9826547706 1.6767456108 0 -0.9365762954 0.320947425 -2.1048915464 0 -1.2209326622 1.2336519562 -2.3414355283 0 -0.367104771 -0.4088500319 4.2560071249 0 -0.8673314558 0.3247563678 4.6288340074 0 -1.745244986 2.8066922455 -2.7495179893 0 -1.250345668 3.486250089 -3.2193498181 0 1.4840924904 -0.5513482225 -0.4416641831