Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF44 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0211,3.08,-.6683;-.1141,2.7142,-.7551;-1.2344,3.4601,-1.5215;-.0004,.9959,2.5238;-1.8815,.5895,.106;-1.7916,1.5198,-.1867;.5573,-2.2182,1.9894;-.2719,-2.5765,2.3104;-1.4944,.0746,-.6198;.4479,-1.2407,2.0038;.1378,.4247,1.7663;-.6862,.4928,1.2037;.9868,-2.7341,-.5843;1.939,-2.7965,-.6763;.8232,-2.6177,.3841;-.0853,-.6506,-1.787;-.284,-.8934,-2.6925;.3212,-1.4522,-1.3648;1.2962,1.64,-.7907;.95,.8796,-1.2867;1.2828,1.3357,.1256; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071379/Gau-14397.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071379/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF44/ #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 7H2O-solo/ CONF44 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 5 5 5 7 7 7 10 11 13 13 13 16 16 16 19 19 2 3 6 19 11 6 9 12 8 10 15 11 12 14 15 18 17 18 20 20 21 0.9818 0.9581 1.8054 1.7732 0.9587 0.9794 0.9703 1.6258 0.9586 0.9837 1.6754 1.7106 1.0 0.9586 0.989 1.6418 0.9583 0.9931 1.9141 0.9716 0.9656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 1 6 6 9 1 8 8 10 4 4 10 14 14 15 17 17 18 2 2 20 16 1 1 1 2 5 5 5 6 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 20 3 6 6 19 9 12 12 5 10 15 15 10 12 12 15 18 18 18 20 20 20 21 21 19 105.949 95.5031 119.0411 164.198 104.1168 101.0035 100.3795 160.0012 105.6798 111.6545 105.5818 119.7684 106.5698 107.0832 105.427 114.0677 107.8445 106.3827 124.1782 108.2232 101.5913 99.2567 103.4614 162.1425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 7 5 7 13 7 5 7 13 10 12 15 18 10 12 15 18 11 11 13 16 11 11 13 16 16 2 1 4 16 2 1 4 -1 -1 -1 -1 -2 -2 -2 -2 170.7512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.9712 173.4212 176.7458 176.8203 186.8441 177.5147 180.1049 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3 6 2 3 1 1 9 12 6 6 9 9 8 8 15 15 8 8 10 10 14 14 15 15 17 18 2 21 1 1 1 1 2 2 5 5 5 5 5 5 7 7 7 7 7 7 7 7 13 13 13 13 16 16 19 19 2 2 6 6 19 19 6 6 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 20 20 20 20 19 19 5 5 20 21 1 1 4 10 4 10 4 12 4 12 14 18 14 18 17 20 17 20 19 19 16 16 -121.0784 1.248 12.163 123.8322 45.824 -60.0904 -64.9615 38.8164 65.6664 -162.4394 171.5979 -56.5078 67.6591 -53.1288 -176.3729 62.8393 -149.3148 90.3373 97.1376 -23.2103 87.9335 -48.1957 -155.9654 67.9054 150.0628 -84.311 -63.9566 38.6315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 386.1811580447 21 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= 238 RedAO= T EigKep= 2.64D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 24 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00117 0.00288 0.00386 0.00496 0.00560 0.00621 0.00895 0.01314 0.01466 0.01532 0.01691 0.01932 0.02655 0.03098 0.03500 0.03772 0.04622 0.04679 0.05495 0.06003 0.06201 0.06777 0.07237 0.07432 0.07764 0.08057 0.08630 0.09331 0.09995 0.10652 0.11409 0.11734 0.13001 0.13296 0.14857 0.15461 0.16165 0.18925 0.19605 0.20083 0.26545 0.29897 0.47415 0.48666 0.49844 0.50483 0.51913 0.52389 0.52774 0.54118 0.55225 0.55826 0.55849 0.55970 0.56177 0.71047 -8.38377963e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.85953 1.81489 3.50445 3.37829 1.81807 1.84656 1.84047 3.14238 1.81684 1.85864 3.24993 3.31163 1.89015 1.81713 1.86482 3.20680 1.81744 1.87205 3.64728 1.83959 1.83545 1.87391 1.68363 2.38822 2.79721 1.82272 1.79860 1.79393 2.69319 1.85646 2.07620 1.90777 2.13468 1.86465 1.91330 1.84989 2.08654 1.90744 1.86059 2.19770 1.84542 1.79919 1.76127 1.81137 2.82125 2.96450 3.02654 3.01399 3.01241 3.15027 3.30994 3.11364 3.12772 -2.70859 -0.20286 0.39224 2.55736 1.02533 -0.84381 -1.29291 0.57654 1.07349 -2.79344 2.94173 -0.92520 0.98671 -1.22863 -3.07003 0.99782 -2.21467 1.83239 1.95238 -0.28375 1.37254 -1.01668 -2.80838 1.08559 2.49359 -1.61148 -1.10835 0.72253 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 -0.00000 -0.00005 0.00039 0.00001 -0.00000 0.00001 -0.00036 -0.00000 0.00002 0.00010 -0.00020 0.00007 -0.00000 -0.00002 -0.00006 0.00000 0.00001 -0.00011 0.00001 -0.00002 0.00000 0.00009 0.00032 0.00009 -0.00003 0.00031 -0.00041 -0.00012 0.00005 -0.00020 0.00028 -0.00004 -0.00005 0.00009 0.00005 0.00020 0.00018 0.00001 -0.00005 0.00021 -0.00017 0.00006 0.00000 -0.00010 0.00001 0.00012 -0.00039 -0.00014 0.00004 -0.00023 0.00012 0.00000 0.00056 0.00101 -0.00050 -0.00011 -0.00078 -0.00075 0.00040 0.00005 0.00036 0.00025 0.00031 0.00019 -0.00037 -0.00035 -0.00038 -0.00037 0.00083 0.00048 0.00075 0.00040 -0.00037 -0.00050 -0.00001 -0.00015 -0.00025 -0.00006 -0.00013 -0.00012 0.00002 -0.00000 -0.00013 -0.00021 -0.00000 -0.00000 -0.00001 -0.00005 0.00000 0.00001 -0.00018 -0.00007 -0.00002 0.00001 0.00003 -0.00010 -0.00000 0.00001 -0.00033 0.00001 -0.00002 -0.00001 0.00002 0.00026 0.00001 -0.00002 0.00007 0.00026 -0.00009 -0.00006 -0.00006 0.00007 -0.00011 0.00003 0.00003 -0.00009 0.00007 -0.00005 -0.00001 -0.00005 0.00007 -0.00001 -0.00003 0.00004 -0.00010 0.00005 0.00001 -0.00003 -0.00005 -0.00012 0.00030 -0.00018 0.00000 -0.00004 0.00029 -0.00031 -0.00007 -0.00005 -0.00008 0.00005 0.00034 0.00011 0.00006 0.00017 0.00011 0.00017 0.00022 0.00008 0.00013 -0.00028 -0.00022 -0.00023 -0.00018 0.00033 0.00035 0.00020 0.00021 -0.00000 0.00001 -0.00014 -0.00016 -0.00002 -0.00000 -0.00018 0.00018 0.00000 -0.00000 -0.00000 -0.00041 0.00000 0.00003 -0.00008 -0.00027 0.00005 0.00001 0.00001 -0.00016 0.00000 0.00001 -0.00044 0.00002 -0.00003 -0.00001 0.00011 0.00058 0.00010 -0.00005 0.00038 -0.00015 -0.00021 -0.00001 -0.00026 0.00034 -0.00015 -0.00002 0.00013 -0.00004 0.00027 0.00013 -0.00000 -0.00011 0.00028 -0.00018 0.00003 0.00004 -0.00020 0.00006 0.00013 -0.00042 -0.00019 -0.00008 0.00007 -0.00006 0.00001 0.00052 0.00130 -0.00082 -0.00018 -0.00083 -0.00083 0.00044 0.00039 0.00048 0.00031 0.00047 0.00030 -0.00020 -0.00013 -0.00030 -0.00023 0.00055 0.00025 0.00052 0.00022 -0.00003 -0.00015 0.00018 0.00006 -0.00026 -0.00005 -0.00027 -0.00028 1.85951 1.81489 3.50428 3.37848 1.81807 1.84656 1.84047 3.14197 1.81684 1.85867 3.24985 3.31136 1.89020 1.81713 1.86484 3.20664 1.81745 1.87206 3.64684 1.83961 1.83542 1.87390 1.68375 2.38880 2.79731 1.82266 1.79898 1.79378 2.69299 1.85645 2.07594 1.90812 2.13453 1.86463 1.91342 1.84985 2.08681 1.90757 1.86059 2.19759 1.84569 1.79900 1.76131 1.81141 2.82105 2.96455 3.02667 3.01356 3.01222 3.15019 3.31001 3.11359 3.12773 -2.70806 -0.20156 0.39142 2.55718 1.02450 -0.84464 -1.29246 0.57693 1.07397 -2.79313 2.94221 -0.92489 0.98651 -1.22876 -3.07033 0.99759 -2.21411 1.83264 1.95290 -0.28353 1.37251 -1.01683 -2.80820 1.08564 2.49334 -1.61152 -1.10862 0.72225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000008 0.001257 0.000370 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.920353e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 5 5 5 7 7 7 10 11 13 13 13 16 16 16 19 19 2 3 6 19 11 6 9 12 8 10 15 11 12 14 15 18 17 18 20 20 21 0.984 0.9604 1.8545 1.7877 0.9621 0.9772 0.9739 1.6629 0.9614 0.9836 1.7198 1.7524 1.0002 0.9616 0.9868 1.697 0.9617 0.9906 1.9301 0.9735 0.9713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 1 6 6 9 1 8 8 10 4 4 10 14 14 15 17 17 18 2 2 20 16 1 1 1 2 5 5 5 6 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 20 3 6 6 19 9 12 12 5 10 15 15 10 12 12 15 18 18 18 20 20 20 21 21 19 107.3673 96.465 136.8352 160.2684 104.4341 103.0523 102.7846 154.3085 106.3674 118.9572 109.3073 122.3083 106.8368 109.6237 105.991 119.5498 109.2884 106.6039 125.9188 105.7345 103.0858 100.9136 103.784 161.6459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 7 5 7 13 7 5 7 10 12 15 18 10 12 15 11 11 13 16 11 11 13 16 2 1 4 16 2 1 -1 -1 -1 -1 -2 -2 -2 169.8531 -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 = 0.0 173.408 172.6887 172.5983 180.4971 189.6456 178.3987 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 6 2 3 1 1 9 12 6 6 9 9 8 8 15 15 8 8 10 10 14 14 15 15 17 18 2 1 1 1 1 2 2 5 5 5 5 5 5 7 7 7 7 7 7 7 7 13 13 13 13 16 16 19 2 2 6 6 19 19 6 6 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 20 20 20 19 19 5 5 20 21 1 1 4 10 4 10 4 12 4 12 14 18 14 18 17 20 17 20 19 19 16 -155.1907 -11.6229 22.4737 146.5257 58.7474 -48.3465 -74.078 33.0334 61.5064 -160.0525 168.5488 -53.01 56.5341 -70.395 -175.9 57.1708 -126.8912 104.9879 111.8632 -16.2577 78.6409 -58.2512 -160.9084 62.1995 142.8723 -92.3307 -63.5038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0178972155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0211,3.08,-.6683;-.1141,2.7142,-.7551;-1.2344,3.4601,-1.5215;-.0004,.9959,2.5238;-1.8815,.5895,.106;-1.7916,1.5198,-.1867;.5573,-2.2182,1.9894;-.2719,-2.5765,2.3104;-1.4944,.0746,-.6198;.4479,-1.2407,2.0039;.1378,.4247,1.7663;-.6862,.4928,1.2037;.9868,-2.7341,-.5843;1.939,-2.7965,-.6763;.8232,-2.6177,.3841;-.0853,-.6506,-1.787;-.284,-.8934,-2.6925;.3213,-1.4522,-1.3648;1.2962,1.64,-.7907;.95,.8796,-1.2866;1.2828,1.3357,.1256; 0.000000 0.981756 0.000000 0.958052 1.548745 0.000000 3.946475 3.703586 4.894807 0.000000 2.746278 2.894683 3.362690 3.090200 0.000000 1.805438 2.136215 2.420082 3.290856 0.979394 0.000000 6.133979 5.684386 6.912310 3.305679 4.168718 4.921968 0.000000 6.436582 6.116680 7.214593 3.589076 4.180173 5.032389 0.958581 0.000000 3.042764 2.981777 3.513167 3.600378 0.970350 1.537652 4.034145 4.136273 0.000000 5.288346 4.854804 6.111930 2.339629 3.518159 4.175445 0.983742 1.548010 3.519358 0.000000 3.784299 3.415098 4.680403 0.958743 2.619379 2.955688 2.685303 3.077491 2.912022 1.710599 0.000000 3.210968 3.016460 4.066007 1.570372 1.625754 2.051856 3.084318 3.288878 2.037916 2.220634 1.000019 0.000000 6.151606 5.561097 6.646846 4.954620 4.444098 5.096419 2.659812 3.160446 3.747908 3.036334 4.027957 4.050765 0.000000 6.579875 5.881288 7.066086 5.327725 5.164573 5.726019 3.057722 3.722483 4.476021 3.439087 4.425720 4.609259 0.958645 0.000000 6.080435 5.532205 6.693583 4.279540 4.204549 4.927613 1.675446 2.216142 3.691515 2.158779 3.411169 3.553097 0.989047 1.549725 0.000000 4.005482 3.519594 4.276506 4.615342 2.889176 3.191043 4.139077 4.531323 1.968248 3.873417 3.719167 3.257723 2.633864 3.152214 3.067362 0.000000 4.519796 4.098516 4.607395 5.555184 3.547190 3.791506 4.937922 5.278428 2.588172 4.765717 4.668675 4.154985 3.073685 3.553610 3.696534 0.958314 0.000000 4.777781 4.233235 5.155117 4.606261 3.344173 3.832041 3.448613 3.888779 2.486531 3.377620 3.655131 3.375616 1.641781 2.213177 2.160749 0.993082 1.562506 0.000000 2.730996 1.773224 3.201667 3.616895 3.464825 3.148585 4.812579 5.463918 3.204245 4.102147 3.058963 3.037047 4.389901 4.484265 4.442020 2.854458 3.540097 3.292669 0.000000 3.018094 2.186478 3.389017 3.928909 3.168682 3.022540 4.525870 5.135797 2.658543 3.946562 3.191752 3.004762 3.681551 3.855442 3.877955 1.914073 2.577387 2.416348 0.971603 0.000000 2.996819 2.151173 3.682715 2.741084 3.251114 3.095705 4.078041 4.742933 3.139874 3.295859 2.198411 2.397874 4.141825 4.260083 3.988334 3.078147 3.919891 3.304217 0.965596 1.520915 0.000000 H14O7 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 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.2921,-.1886,-.086;-2.727,.1543,.6399;-3.9191,.5085,-.2832;-.2715,-2.6182,.6541;-1.0196,-.6074,-1.57;-1.9326,-.4952,-1.2337;2.7287,-1.3467,.0978;2.9161,-1.7528,-.7501;-.6197,.2706,-1.4664;1.7952,-1.5792,.3034;.1047,-1.7496,.5018;-.3257,-1.3938,-.3277;2.6736,1.3103,-.0104;2.9682,1.6067,.8524;2.7658,.3257,.0041;.1427,1.8239,-.5283;.0848,2.6991,-.9143;1.1046,1.6638,-.3401;-1.3539,.6939,1.6237;-.8682,1.2504,.9925;-.8433,-.1254,1.6403; 1.6653712 0.8246866 0.7078172 -19.13933 -19.13808 -19.13433 -19.13425 -19.12420 -19.12141 -19.11823 -1.04167 -1.03272 -1.02897 -1.01917 -1.01332 -1.00958 -1.00042 -0.55930 -0.55463 -0.54868 -0.54615 -0.54243 -0.53059 -0.52662 -0.44950 -0.43918 -0.41082 -0.40668 -0.39767 -0.39235 -0.37222 -0.33971 -0.33778 -0.33482 -0.32895 -0.32509 -0.31600 -0.31365 -0.00703 0.02596 0.02725 0.04991 0.05500 0.07822 0.09415 0.10978 0.11670 0.12138 0.12546 0.13578 0.14377 0.15452 0.16427 0.17102 0.17940 0.18182 0.18978 0.19651 0.20160 0.21387 0.22262 0.22631 0.23043 0.23396 0.23874 0.24913 0.25905 0.26524 0.27601 0.28795 0.29338 0.31061 0.32482 0.33315 0.34773 0.35217 0.39054 0.42264 0.43275 0.47314 0.48838 0.49199 0.50392 0.52478 0.54710 0.55239 0.55806 0.56360 0.58232 0.59299 0.61515 0.62365 0.63488 0.64878 0.90538 0.91244 0.93963 0.95999 0.97149 0.97332 0.98856 0.99616 1.00236 1.01734 1.02868 1.04115 1.05003 1.05588 1.06745 1.07371 1.08173 1.09033 1.10556 1.10756 1.12569 1.19662 1.21151 1.23561 1.24396 1.26517 1.28205 1.29641 1.30112 1.31406 1.33588 1.34966 1.36203 1.39396 1.40815 1.41980 1.44737 1.46011 1.46184 1.48856 1.49820 1.54705 1.57000 1.58095 1.59703 1.61540 1.64860 1.65913 1.68519 1.70052 1.72379 1.74394 1.75610 1.79041 1.81526 1.83313 2.01048 2.01086 2.02679 2.03443 2.04358 2.10342 2.17287 2.26133 2.27401 2.29125 2.32309 2.35445 2.38618 2.46904 2.49696 2.50279 2.52225 2.53964 2.59129 2.65039 2.66840 2.68323 2.69593 2.70893 2.75425 2.76565 2.80993 2.82624 3.06567 3.08122 3.08874 3.09442 3.10041 3.11650 3.12797 3.13258 3.14271 3.15304 3.17037 3.17391 3.21166 3.21534 3.28980 3.29734 3.31077 3.32046 3.32182 3.34937 3.36650 3.64410 3.66913 3.70195 3.70530 3.72327 3.75082 3.77743 3.87898 3.88730 3.90136 3.91172 3.92760 3.92985 3.93666 4.96505 4.98736 4.99302 4.99530 5.01716 5.05038 5.05717 5.36147 5.36863 5.38805 5.41544 5.42027 5.44807 5.47638 5.64522 5.65765 5.66298 5.66932 5.68214 5.69165 5.69715 49.86096 49.86576 49.88581 49.91481 49.91529 49.92505 49.97386 1-A. 0.6257 1.0445 -0.4930 1.3136 -48.4603 -35.9707 -52.6618 -3.8228 2.0202 -2.3550 -2.7627 9.7269 -6.9642 -3.8228 2.0202 -2.3550 -18.7226 0.4607 0.2434 0.2509 21.2283 -8.7396 15.2705 1.1430 -4.3625 23.2139 -1157.5820 -367.8713 -318.3941 -86.5902 32.6962 5.0326 -26.5826 7.9667 -24.3003 -279.7706 -239.8914 -121.5823 43.1934 -1.9793 5.7179 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9905,3.1038,-.6968;-.0899,2.7156,-.7776;-1.0601,3.805,-1.3494;-.1022,1.0954,2.5115;-1.9229,.5913,-.0053;-1.8696,1.5151,-.3194;.6972,-2.1505,1.9996;.0459,-2.6062,2.5404;-1.509,.0691,-.7156;.4649,-1.1953,2.032;.033,.4844,1.7808;-.7815,.539,1.2029;1.0069,-2.7814,-.6087;1.9393,-2.9713,-.7475;.9016,-2.6307,.3609;-.1413,-.6943,-1.8418;-.3432,-.8985,-2.7597;.2774,-1.5053,-1.4568;1.2479,1.5336,-.6815;.9242,.7901,-1.2202;1.1491,1.218,.2317; 0.000000 0.984023 0.000000 0.960399 1.566798 0.000000 3.887897 3.666566 4.813062 0.000000 2.767645 2.910109 3.588641 3.146933 0.000000 1.854476 2.195068 2.638102 3.363575 0.977157 0.000000 6.142139 5.657825 7.054836 3.381846 4.289756 5.040082 0.000000 6.645114 6.272905 7.580022 3.704684 4.536654 5.369621 0.961429 0.000000 3.078671 3.003530 3.815705 3.666904 0.973933 1.542021 4.143175 4.491837 0.000000 5.295891 4.847356 6.225896 2.408087 3.611670 4.280773 0.983552 1.557133 3.611651 0.000000 3.747926 3.396866 4.692407 0.962081 2.650868 3.015442 2.726098 3.182631 2.963429 1.752440 0.000000 3.198511 3.022970 4.154282 1.575912 1.662875 2.110432 3.170920 3.516542 2.104866 2.291034 1.000223 0.000000 6.215475 5.607825 6.942666 5.098514 4.508101 5.178553 2.701265 3.297095 3.803470 3.127681 4.162085 4.183914 0.000000 6.744784 6.038081 7.434748 5.596999 5.306543 5.900681 3.124540 3.811597 4.597327 3.612933 4.686932 4.850648 0.961582 0.000000 6.130461 5.555326 6.941937 4.417743 4.300373 5.032850 1.719790 2.341599 3.776043 2.245794 3.531878 3.686301 0.986821 1.556046 0.000000 4.056758 3.572386 4.618405 4.706978 2.863515 3.191555 4.192821 4.784801 1.929179 3.952809 3.813468 3.346795 2.682334 3.272758 3.112725 0.000000 4.548959 4.129686 4.962444 5.640831 3.507382 3.756384 5.029905 5.581945 2.544341 4.868352 4.761242 4.237980 3.161404 3.681661 3.779873 0.961749 0.000000 4.840347 4.290926 5.477185 4.759729 3.368108 3.876357 3.541001 4.152455 2.493878 3.507510 3.807923 3.517733 1.696964 2.326766 2.227066 0.990646 1.565518 0.000000 2.734219 1.787715 3.306306 3.494342 3.376244 3.138470 4.589576 5.381805 3.121867 3.927260 2.939326 2.942601 4.322300 4.558088 4.306724 2.870423 3.572877 3.282972 0.000000 3.048453 2.220722 3.611554 3.882330 3.101891 3.023642 4.366437 5.142843 2.587468 3.837939 3.145393 2.973912 3.624413 3.924519 3.768598 1.930060 2.613038 2.396562 0.973470 0.000000 2.999386 2.190159 3.751381 2.603553 3.144222 3.082936 3.830934 4.601252 3.046728 3.087578 2.045332 2.265322 4.089119 4.374082 3.858752 3.101778 3.956605 3.320695 0.971280 1.530224 0.000000 H14O7 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 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.3166,-.092,.023;-2.7067,.1707,.7492;-4.1385,.3881,.1512;-.4436,-2.6887,.3674;-1.11,-.3482,-1.6278;-2.022,-.2291,-1.2977;2.6791,-1.4245,.0711;3.0319,-1.9299,-.6668;-.6688,.4979,-1.4328;1.7334,-1.6814,.1558;-.0085,-1.8363,.2693;-.4378,-1.3798,-.5103;2.7465,1.2758,.0495;3.1689,1.5572,.8662;2.8019,.2906,.0401;.184,1.9077,-.4293;.0982,2.8186,-.7258;1.1495,1.7505,-.2735;-1.1903,.4768,1.6451;-.7251,1.1175,1.0787;-.7146,-.356,1.4914; 1.6432198 0.8197004 0.6977778 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 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= 238 RedAO= T EigKep= 2.82D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 2.46171256e-01 4.10944171e-01 -1.93971872e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.002292455 -0.000989660 0.002345808 0.002830496 0.000041767 -0.001153977 -0.000786768 0.002814372 -0.002529000 -0.000180615 0.002086728 0.002937132 -0.000521136 -0.000500115 0.001470264 -0.000976612 0.001308057 -0.000698227 0.002180346 -0.001430728 -0.001469403 -0.002690745 -0.001614965 0.002561801 0.000765420 -0.001529796 -0.003014092 -0.000550815 0.001917481 0.000958003 0.003397330 -0.000384978 -0.002028897 -0.001708996 0.000626755 0.000365993 -0.001589545 0.000073673 -0.001039509 0.003620064 -0.001439761 -0.000541304 0.000669833 -0.000581723 0.001376733 -0.001047316 0.004232969 0.002662965 -0.000883277 -0.000946359 -0.003321748 0.000123930 -0.001484955 -0.000782387 -0.000203485 0.002716508 -0.000613897 -0.000688888 -0.003020411 -0.001520310 0.000533232 -0.001894858 0.004034052 0.004232969 0.001867308 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.322336590164 -535.322337143676 -0.000000553512 -535.322337137746 0.000000005930 -535.322337153967 -0.000000016221 -535.322337154136 -0.000000000169 -535.322337154165 -0.000000000029 -535.322337154 6 5.336111895841e+02 -2.034403176994e+03 5.814881789453e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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) PT4144.800S Mon Apr 24 11:40:18 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.658890 0.365591 0.269969 0.290415 -0.635366 0.372285 -0.672608 0.264141 0.322841 0.418172 -0.750330 0.405361 -0.685681 0.265787 0.422521 -0.782678 0.295169 0.450562 -0.595767 0.348357 0.290150 -0.00000 -19.14034 -19.13863 -19.13373 -19.13272 -19.11962 -19.11454 -19.11417 -1.03716 -1.02995 -1.02481 -1.01257 -1.01142 -1.00286 -0.99508 -0.55820 -0.55358 -0.54724 -0.54308 -0.54032 -0.52399 -0.52070 -0.44551 -0.43685 -0.40715 -0.40286 -0.39164 -0.38628 -0.36595 -0.33905 -0.33721 -0.33139 -0.32826 -0.31922 -0.31258 -0.30812 -0.00430 0.02601 0.02946 0.04957 0.05667 0.08105 0.09461 0.11412 0.11798 0.12059 0.12556 0.13486 0.14365 0.15345 0.16615 0.17470 0.18275 0.18910 0.19310 0.19802 0.20135 0.21954 0.22092 0.22597 0.23129 0.23947 0.24537 0.25102 0.26053 0.26387 0.27516 0.28135 0.28511 0.29788 0.31370 0.32544 0.33369 0.35702 0.38524 0.42215 0.43672 0.48108 0.49269 0.50036 0.50391 0.53259 0.54753 0.55037 0.56337 0.56840 0.57991 0.59389 0.61344 0.62480 0.62996 0.63639 0.91986 0.92825 0.93840 0.96484 0.97228 0.97565 0.99210 1.00383 1.01385 1.01630 1.02238 1.03267 1.04806 1.05848 1.05962 1.07265 1.08248 1.08909 1.09279 1.11271 1.14014 1.19465 1.23014 1.23908 1.25611 1.27348 1.28725 1.29838 1.31131 1.32551 1.33576 1.34770 1.37051 1.38698 1.38827 1.40850 1.43245 1.45354 1.47685 1.48046 1.49044 1.54508 1.55381 1.58094 1.59437 1.60528 1.63643 1.66337 1.69687 1.70514 1.74502 1.75173 1.75701 1.79982 1.80926 1.84132 2.00805 2.01499 2.02288 2.03433 2.03772 2.15344 2.19130 2.25204 2.28331 2.29524 2.30702 2.33804 2.37235 2.43011 2.46547 2.48419 2.48706 2.49809 2.52800 2.64327 2.66533 2.67335 2.69404 2.70137 2.73834 2.76137 2.77914 2.81282 3.07292 3.08328 3.09011 3.10162 3.11224 3.11742 3.12918 3.13469 3.14049 3.15475 3.16569 3.17033 3.19909 3.22315 3.28493 3.29301 3.30856 3.31297 3.32571 3.33963 3.37060 3.66623 3.68211 3.69853 3.70330 3.72296 3.73495 3.78434 3.87867 3.88481 3.89955 3.91067 3.92214 3.92747 3.93214 4.96330 4.97490 4.97887 4.99445 5.02310 5.05015 5.06193 5.35492 5.37224 5.38182 5.40917 5.42517 5.44902 5.46563 5.63746 5.64709 5.65139 5.66082 5.66377 5.67660 5.69539 49.85920 49.86315 49.88278 49.90698 49.91327 49.91970 49.97417 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.664998 0.356247 0.285832 0.289765 -0.614656 0.342420 -0.679452 0.271203 0.328864 0.411122 -0.738702 0.394650 -0.682519 0.268533 0.418107 -0.764084 0.296452 0.436300 -0.601939 0.338902 0.307951 -0.00000 2.76355519e-01 2.58998455e-01 -3.46404798e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7024 0.6583 -0.0880 0.9667 -41.8787 -33.5052 -54.6658 -3.2585 -0.1272 0.0255 1.4712 9.8447 -11.3159 -3.2585 -0.1272 0.0255 -22.6897 0.2794 -0.0133 3.1532 13.9220 4.9758 14.6573 1.2481 -5.8496 19.4059 -995.0523 -355.0399 -328.3234 -82.8980 -5.8381 3.6274 -14.1619 6.1618 -15.4682 -267.7375 -242.2004 -123.5033 57.6076 -6.4096 4.5192 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3223372 8.732E-9 1.507E-5 -7.5695176,-0.4753519,8.0448694,-2.5299453,-0.4898257,-0.9435132 C01 [X(H14O7)] 0.079669 -0.3205342 -0.1885821 -0.000023008 -0.000012894 -0.000022160 0.000019592 -0.000001074 0.000024410 0.000009646 0.000000095 0.000002998 0.000000521 -0.000007797 0.000007209 0.000043944 -0.000011853 0.000002698 -0.000007667 0.000005531 0.000005414 0.000012122 -0.000007833 -0.000028323 -0.000005180 0.000003342 0.000001915 -0.000019665 0.000010694 -0.000007165 -0.000003536 0.000011603 0.000013989 -0.000012331 -0.000007673 -0.000019375 -0.000002734 0.000012301 0.000013293 -0.000009416 0.000015280 -0.000047345 0.000009282 -0.000009381 0.000019487 0.000004075 0.000000296 0.000032470 0.000011663 0.000016376 0.000016098 0.000002284 0.000001381 -0.000000121 -0.000009536 -0.000014925 0.000005698 -0.000013874 -0.000004388 0.000020138 -0.000005616 -0.000005618 -0.000027060 -0.000000567 0.000006536 -0.000014266 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9905,3.1038,-.6968;-.0899,2.7156,-.7776;-1.0601,3.805,-1.3494;-.1022,1.0954,2.5115;-1.9229,.5913,-.0053;-1.8696,1.5151,-.3194;.6972,-2.1505,1.9996;.0459,-2.6062,2.5404;-1.509,.0691,-.7156;.4649,-1.1953,2.032;.033,.4844,1.7808;-.7815,.539,1.2029;1.0069,-2.7814,-.6087;1.9393,-2.9713,-.7475;.9016,-2.6307,.3609;-.1413,-.6943,-1.8418;-.3432,-.8985,-2.7597;.2774,-1.5053,-1.4568;1.2479,1.5336,-.6815;.9242,.7901,-1.2202;1.1491,1.218,.2317; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF44 gas EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9905,3.1038,-.6968;-.0899,2.7156,-.7776;-1.0601,3.805,-1.3494;-.1022,1.0954,2.5115;-1.9229,.5913,-.0053;-1.8696,1.5151,-.3194;.6972,-2.1505,1.9996;.0459,-2.6062,2.5404;-1.509,.0691,-.7156;.4649,-1.1953,2.032;.033,.4844,1.7808;-.7815,.539,1.2029;1.0069,-2.7814,-.6087;1.9393,-2.9713,-.7475;.9016,-2.6307,.3609;-.1413,-.6943,-1.8418;-.3432,-.8985,-2.7597;.2774,-1.5053,-1.4568;1.2479,1.5336,-.6815;.9242,.7901,-1.2202;1.1491,1.218,.2317; Optimization 7H2O-solo/ CONF44 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 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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/7H2O/7H2O-solo/gas/CONF44/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 5 5 5 7 7 7 10 11 13 13 13 16 16 16 19 19 2 3 6 19 11 6 9 12 8 10 15 11 12 14 15 18 17 18 20 20 21 0.984 0.9604 1.8545 1.7877 0.9621 0.9772 0.9739 1.6629 0.9614 0.9836 1.7198 1.7524 1.0002 0.9616 0.9868 1.697 0.9617 0.9906 1.9301 0.9735 0.9713 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 1 6 6 9 1 8 8 10 4 4 10 14 14 15 17 17 18 2 2 20 16 1 1 1 2 5 5 5 6 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 20 3 6 6 19 9 12 12 5 10 15 15 10 12 12 15 18 18 18 20 20 20 21 21 19 107.3673 96.465 136.8352 160.2684 104.4341 103.0523 102.7846 154.3085 106.3674 118.9572 109.3073 122.3083 106.8368 109.6237 105.991 119.5498 109.2884 106.6039 125.9188 105.7345 103.0858 100.9136 103.784 161.6459 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 7 5 7 13 7 5 7 13 10 12 15 18 10 12 15 18 11 11 13 16 11 11 13 16 16 2 1 4 16 2 1 4 -1 -1 -1 -1 -2 -2 -2 -2 169.8531 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 173.408 172.6887 172.5983 180.4971 189.6456 178.3987 179.2053 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3 6 2 3 1 1 9 12 6 6 9 9 8 8 15 15 8 8 10 10 14 14 15 15 17 18 2 21 1 1 1 1 2 2 5 5 5 5 5 5 7 7 7 7 7 7 7 7 13 13 13 13 16 16 19 19 2 2 6 6 19 19 6 6 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 20 20 20 20 19 19 5 5 20 21 1 1 4 10 4 10 4 12 4 12 14 18 14 18 17 20 17 20 19 19 16 16 -155.1907 -11.6229 22.4737 146.5257 58.7474 -48.3465 -74.078 33.0334 61.5064 -160.0525 168.5488 -53.01 56.5341 -70.395 -175.9 57.1708 -126.8912 104.9879 111.8632 -16.2577 78.6409 -58.2512 -160.9084 62.1995 142.8723 -92.3307 -63.5038 41.3981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00043 0.00063 0.00066 0.00120 0.00167 0.00235 0.00284 0.00378 0.00426 0.00514 0.00737 0.00812 0.00902 0.01010 0.01127 0.01244 0.01418 0.01528 0.01736 0.01801 0.01893 0.01975 0.02108 0.02201 0.02239 0.02477 0.02510 0.02635 0.02680 0.02940 0.03690 0.04130 0.05601 0.06569 0.06843 0.07244 0.07634 0.08382 0.09897 0.12095 0.12428 0.17490 0.24908 0.41205 0.43726 0.45141 0.46187 0.46891 0.48112 0.49006 0.49568 0.49971 0.54012 0.54145 0.54162 0.54212 0.54540 Angle between quadratic step and forces= 69.07 degrees. 1 2 3 0.00115635 0.00000206 0.00000000 0.00000205 0.00000062 0.00000062 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.85953 1.81489 3.50445 3.37829 1.81807 1.84656 1.84047 3.14238 1.81684 1.85864 3.24993 3.31163 1.89015 1.81713 1.86482 3.20680 1.81744 1.87205 3.64728 1.83959 1.83545 1.87391 1.68363 2.38822 2.79721 1.82272 1.79860 1.79393 2.69319 1.85646 2.07620 1.90777 2.13468 1.86465 1.91330 1.84989 2.08654 1.90744 1.86059 2.19770 1.84542 1.79919 1.76127 1.81137 2.82125 2.96450 3.02654 3.01399 3.01241 3.15027 3.30994 3.11364 3.12772 -2.70859 -0.20286 0.39224 2.55736 1.02533 -0.84381 -1.29291 0.57654 1.07349 -2.79344 2.94173 -0.92520 0.98671 -1.22863 -3.07003 0.99782 -2.21467 1.83239 1.95238 -0.28375 1.37254 -1.01668 -2.80838 1.08559 2.49359 -1.61148 -1.10835 0.72253 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 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 0.00007 -0.00002 -0.00042 -0.00097 -0.00001 -0.00001 -0.00003 -0.00065 0.00001 0.00007 -0.00082 -0.00054 0.00002 0.00001 0.00011 -0.00039 0.00000 0.00004 -0.00140 0.00006 -0.00005 -0.00000 0.00007 0.00248 0.00065 -0.00009 0.00097 0.00064 -0.00067 -0.00011 -0.00023 0.00052 -0.00085 0.00018 0.00019 -0.00014 0.00123 -0.00056 -0.00004 -0.00085 0.00092 -0.00033 0.00048 0.00009 -0.00019 0.00026 0.00026 0.00004 -0.00015 -0.00033 0.00077 -0.00012 0.00007 0.00286 0.00592 -0.00448 -0.00226 -0.00440 -0.00455 0.00190 0.00290 0.00114 0.00029 0.00143 0.00058 -0.00044 -0.00003 -0.00047 -0.00006 0.00146 0.00036 0.00130 0.00020 -0.00072 -0.00038 -0.00055 -0.00020 0.00023 0.00044 -0.00099 -0.00055 0.00007 -0.00002 -0.00042 -0.00097 -0.00001 -0.00001 -0.00003 -0.00065 0.00001 0.00007 -0.00082 -0.00054 0.00002 0.00001 0.00011 -0.00039 0.00000 0.00004 -0.00140 0.00006 -0.00005 -0.00000 0.00006 0.00248 0.00065 -0.00009 0.00097 0.00064 -0.00067 -0.00011 -0.00023 0.00052 -0.00085 0.00018 0.00019 -0.00014 0.00123 -0.00056 -0.00004 -0.00085 0.00092 -0.00033 0.00048 0.00009 -0.00019 0.00026 0.00026 0.00004 -0.00014 -0.00033 0.00077 -0.00012 0.00007 0.00286 0.00592 -0.00448 -0.00226 -0.00440 -0.00455 0.00190 0.00290 0.00114 0.00029 0.00143 0.00058 -0.00044 -0.00003 -0.00047 -0.00006 0.00146 0.00036 0.00130 0.00020 -0.00072 -0.00038 -0.00055 -0.00020 0.00023 0.00044 -0.00099 -0.00055 1.85961 1.81487 3.50403 3.37732 1.81806 1.84655 1.84044 3.14172 1.81685 1.85871 3.24911 3.31109 1.89017 1.81714 1.86493 3.20640 1.81745 1.87209 3.64589 1.83966 1.83541 1.87391 1.68369 2.39071 2.79786 1.82263 1.79957 1.79457 2.69252 1.85636 2.07596 1.90829 2.13384 1.86483 1.91349 1.84975 2.08777 1.90688 1.86055 2.19685 1.84634 1.79886 1.76176 1.81146 2.82107 2.96475 3.02680 3.01402 3.01226 3.14994 3.31071 3.11352 3.12780 -2.70573 -0.19694 0.38776 2.55509 1.02094 -0.84836 -1.29100 0.57944 1.07462 -2.79315 2.94316 -0.92462 0.98627 -1.22866 -3.07050 0.99776 -2.21321 1.83275 1.95368 -0.28355 1.37182 -1.01705 -2.80893 1.08538 2.49382 -1.61104 -1.10935 0.72198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000008 0.004262 0.001157 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.584229e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 383.9990376579 21 21 21 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) -0.0175663472 0.000000 0.984023 0.000000 0.960399 1.566798 0.000000 3.887897 3.666566 4.813062 0.000000 2.767645 2.910109 3.588641 3.146933 0.000000 1.854476 2.195068 2.638102 3.363575 0.977157 0.000000 6.142139 5.657825 7.054836 3.381846 4.289756 5.040082 0.000000 6.645114 6.272905 7.580022 3.704684 4.536654 5.369621 0.961429 0.000000 3.078671 3.003530 3.815705 3.666904 0.973933 1.542021 4.143175 4.491837 0.000000 5.295891 4.847356 6.225896 2.408087 3.611670 4.280773 0.983552 1.557133 3.611651 0.000000 3.747926 3.396866 4.692407 0.962081 2.650868 3.015442 2.726098 3.182631 2.963429 1.752440 0.000000 3.198511 3.022970 4.154282 1.575912 1.662875 2.110432 3.170920 3.516542 2.104866 2.291034 1.000223 0.000000 6.215475 5.607825 6.942666 5.098514 4.508101 5.178553 2.701265 3.297095 3.803470 3.127681 4.162085 4.183914 0.000000 6.744784 6.038081 7.434748 5.596999 5.306543 5.900681 3.124540 3.811597 4.597327 3.612933 4.686932 4.850648 0.961582 0.000000 6.130461 5.555326 6.941937 4.417743 4.300373 5.032850 1.719790 2.341599 3.776043 2.245794 3.531878 3.686301 0.986821 1.556046 0.000000 4.056758 3.572386 4.618405 4.706978 2.863515 3.191555 4.192821 4.784801 1.929179 3.952809 3.813468 3.346795 2.682334 3.272758 3.112725 0.000000 4.548959 4.129686 4.962444 5.640831 3.507382 3.756384 5.029905 5.581945 2.544341 4.868352 4.761242 4.237980 3.161404 3.681661 3.779873 0.961749 0.000000 4.840347 4.290926 5.477185 4.759729 3.368108 3.876357 3.541001 4.152455 2.493878 3.507510 3.807923 3.517733 1.696964 2.326766 2.227066 0.990646 1.565518 0.000000 2.734219 1.787715 3.306306 3.494342 3.376244 3.138470 4.589576 5.381805 3.121867 3.927260 2.939326 2.942601 4.322300 4.558088 4.306724 2.870423 3.572877 3.282972 0.000000 3.048453 2.220722 3.611554 3.882330 3.101891 3.023642 4.366437 5.142843 2.587468 3.837939 3.145393 2.973912 3.624413 3.924519 3.768598 1.930060 2.613038 2.396562 0.973470 0.000000 2.999386 2.190159 3.751381 2.603553 3.144222 3.082936 3.830934 4.601252 3.046728 3.087578 2.045332 2.265322 4.089119 4.374082 3.858752 3.101778 3.956605 3.320695 0.971280 1.530224 0.000000 H14O7 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 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.3166,-.092,.023;-2.7067,.1707,.7492;-4.1385,.3881,.1512;-.4436,-2.6887,.3674;-1.11,-.3482,-1.6278;-2.022,-.2291,-1.2977;2.6791,-1.4245,.0711;3.0319,-1.9299,-.6668;-.6688,.4979,-1.4328;1.7334,-1.6814,.1558;-.0085,-1.8363,.2693;-.4378,-1.3798,-.5103;2.7465,1.2758,.0495;3.1689,1.5572,.8662;2.8019,.2906,.0401;.184,1.9077,-.4293;.0982,2.8186,-.7258;1.1495,1.7505,-.2735;-1.1903,.4768,1.6451;-.7251,1.1175,1.0787;-.7146,-.356,1.4914; 1.6432198 0.8197004 0.6977778 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= 238 RedAO= T EigKep= 2.82D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.322337154144 -535.322337154 1 5.336111902210e+02 -2.034403177785e+03 5.814881790987e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068021. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.10D+01 1.16D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.77D+00 2.24D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.39D-02 1.37D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.50D-05 8.76D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 7.02D-08 2.48D-05. 35 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.63D-11 7.22D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.41D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 353 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.738 -0.454 61.909 0.628 -0.538 55.102 74.444 -0.474 73.160 0.807 -0.494 66.654 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1630.700S Mon Apr 24 11:43:43 2023 -19.14034 -19.13863 -19.13373 -19.13272 -19.11962 -19.11454 -19.11417 -1.03716 -1.02995 -1.02481 -1.01257 -1.01142 -1.00286 -0.99508 -0.55820 -0.55358 -0.54724 -0.54308 -0.54032 -0.52399 -0.52070 -0.44551 -0.43685 -0.40715 -0.40286 -0.39164 -0.38628 -0.36595 -0.33905 -0.33721 -0.33139 -0.32826 -0.31922 -0.31258 -0.30812 -0.00430 0.02601 0.02946 0.04957 0.05667 0.08105 0.09461 0.11412 0.11798 0.12059 0.12556 0.13486 0.14365 0.15345 0.16615 0.17470 0.18275 0.18910 0.19310 0.19802 0.20135 0.21954 0.22092 0.22597 0.23129 0.23947 0.24537 0.25102 0.26053 0.26387 0.27516 0.28135 0.28511 0.29788 0.31370 0.32544 0.33369 0.35702 0.38524 0.42215 0.43672 0.48108 0.49269 0.50036 0.50391 0.53259 0.54753 0.55037 0.56337 0.56840 0.57991 0.59389 0.61344 0.62480 0.62996 0.63639 0.91986 0.92825 0.93840 0.96484 0.97228 0.97565 0.99210 1.00383 1.01385 1.01630 1.02238 1.03267 1.04806 1.05848 1.05962 1.07265 1.08248 1.08909 1.09279 1.11271 1.14014 1.19465 1.23014 1.23908 1.25611 1.27348 1.28725 1.29838 1.31131 1.32551 1.33576 1.34770 1.37051 1.38698 1.38827 1.40850 1.43245 1.45354 1.47685 1.48046 1.49044 1.54508 1.55381 1.58094 1.59437 1.60528 1.63643 1.66337 1.69687 1.70514 1.74502 1.75173 1.75701 1.79982 1.80926 1.84132 2.00805 2.01499 2.02288 2.03433 2.03772 2.15344 2.19130 2.25204 2.28331 2.29524 2.30702 2.33804 2.37235 2.43011 2.46547 2.48419 2.48706 2.49809 2.52800 2.64327 2.66533 2.67335 2.69404 2.70137 2.73834 2.76137 2.77914 2.81282 3.07292 3.08328 3.09011 3.10162 3.11224 3.11742 3.12918 3.13469 3.14049 3.15475 3.16569 3.17033 3.19909 3.22315 3.28493 3.29301 3.30856 3.31297 3.32571 3.33963 3.37060 3.66623 3.68210 3.69853 3.70330 3.72296 3.73495 3.78434 3.87867 3.88481 3.89955 3.91067 3.92214 3.92747 3.93214 4.96330 4.97490 4.97887 4.99445 5.02310 5.05015 5.06193 5.35492 5.37224 5.38182 5.40917 5.42517 5.44902 5.46563 5.63746 5.64709 5.65139 5.66082 5.66377 5.67660 5.69539 49.85920 49.86315 49.88278 49.90698 49.91327 49.91970 49.97417 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.664998 0.356247 0.285832 0.289765 -0.614656 0.342420 -0.679452 0.271203 0.328864 0.411122 -0.738702 0.394650 -0.682519 0.268533 0.418107 -0.764084 0.296452 0.436300 -0.601939 0.338901 0.307951 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O -0.022919 0.056629 0.002873 -0.054287 0.004121 -0.031331 0.044914 0.00000 2.76355390e-01 2.58998579e-01 -3.46406073e-02 6.77383091e+01 -4.54434899e-01 6.19087926e+01 6.27791267e-01 -5.37961027e-01 5.51020000e+01 -3.2596 -0.0015 -0.0014 -0.0006 0.7146 3.0843 37.5549 41.8026 50.3721 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 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.5538 41.7984 50.3716 76.5234 80.3040 111.0012 148.5870 167.3736 197.5701 203.8378 219.8198 224.8623 234.7469 246.9515 265.8026 284.5831 301.0274 315.6723 316.0496 367.2026 422.0306 441.0088 460.4828 488.4055 505.8602 522.1391 569.9406 617.6091 688.9392 762.0243 786.5981 833.9039 891.0775 931.1457 977.9973 1066.0837 1638.3747 1641.9964 1659.0371 1683.4490 1692.8533 1707.3110 1716.1066 3125.6064 3296.8608 3398.5429 3430.1268 3473.6660 3591.7192 3642.9489 3670.2755 3721.4132 3875.1561 3880.2828 3881.9251 3884.8780 3897.2939 5.5020 4.6357 5.1347 6.1952 6.6710 7.0687 5.9649 4.5977 5.9283 1.2984 3.9301 1.1309 4.5764 5.2062 4.9646 1.2299 1.8190 1.9653 4.2793 1.1272 1.0567 1.0776 1.0409 1.0361 1.0299 1.0758 1.0630 1.0552 1.0816 1.0618 1.0483 1.0716 1.0467 1.0529 1.0442 1.0471 1.0735 1.0787 1.0730 1.0689 1.0653 1.0740 1.0679 1.0687 1.0662 1.0636 1.0635 1.0623 1.0533 1.0623 1.0634 1.0781 1.0659 1.0664 1.0668 1.0675 1.0679 0.0046 0.0048 0.0077 0.0214 0.0253 0.0513 0.0776 0.0759 0.1363 0.0318 0.1119 0.0337 0.1486 0.1871 0.2067 0.0587 0.0971 0.1154 0.2518 0.0895 0.1109 0.1235 0.1300 0.1456 0.1553 0.1728 0.2034 0.2371 0.3025 0.3633 0.3822 0.4391 0.4897 0.5378 0.5884 0.7012 1.6977 1.7135 1.7401 1.7848 1.7987 1.8445 1.8529 6.1516 6.8283 7.2381 7.3727 7.5520 8.0059 8.3062 8.4402 8.7966 9.4304 9.4600 9.4715 9.4927 9.5571 0.2917 2.6856 0.7566 2.3366 0.7143 1.5499 0.6312 0.9604 6.6428 64.1838 53.9383 93.5832 27.4946 22.8971 55.4984 40.4937 75.7180 39.7899 53.0387 142.8938 122.2316 25.4212 15.2106 28.1959 9.3176 45.4158 71.0098 113.5443 172.0959 539.1267 38.1374 25.8740 87.2648 284.3449 54.4404 107.1383 110.9691 63.4832 94.1039 26.0224 12.0081 44.3189 73.7792 873.7319 1185.1426 1261.8399 589.4905 548.1707 422.5277 202.5129 464.7331 470.6311 64.1233 58.4777 82.8418 64.4998 64.0200 -0.03 -0.01 -0.19 -0.11 0.00 -0.12 -0.05 -0.01 -0.28 0.04 0.02 0.21 0.16 -0.02 0.10 0.12 -0.04 -0.03 0.00 -0.02 -0.21 -0.18 0.01 -0.32 0.12 -0.01 0.14 0.01 0.00 -0.02 0.02 0.04 0.22 0.05 0.01 0.19 0.07 -0.02 -0.18 0.25 -0.03 -0.27 0.04 -0.02 -0.20 0.00 0.01 0.20 -0.01 0.01 0.20 0.02 0.00 0.11 -0.22 0.02 0.06 -0.14 0.02 0.12 -0.18 0.03 0.15 0.01 -0.03 0.02 0.01 0.03 0.00 -0.00 -0.05 -0.00 0.03 0.06 0.18 0.00 -0.08 0.02 0.01 -0.07 0.02 0.02 -0.03 -0.28 -0.14 0.12 -0.47 0.00 -0.07 -0.03 0.03 -0.03 -0.16 0.03 0.05 0.10 0.01 -0.01 0.09 -0.08 -0.03 0.31 -0.27 -0.19 0.46 -0.02 -0.03 0.10 0.01 -0.01 -0.12 0.08 -0.02 -0.19 -0.01 -0.02 0.02 0.01 0.14 -0.04 -0.02 0.12 -0.09 0.04 0.14 0.01 -0.06 0.34 -0.06 -0.03 0.16 -0.02 0.06 0.56 -0.09 0.18 -0.22 -0.02 -0.04 -0.18 0.04 -0.03 -0.07 0.03 0.01 0.14 -0.06 0.02 0.18 -0.08 0.02 -0.20 0.01 0.03 0.08 -0.03 0.04 -0.14 0.01 -0.02 -0.17 0.03 0.04 0.14 0.05 -0.02 0.13 0.08 0.04 0.14 0.04 -0.02 -0.16 -0.01 -0.13 -0.17 -0.01 0.00 -0.03 0.01 0.02 -0.14 0.02 0.06 -0.18 0.01 -0.05 -0.18 0.02 -0.21 0.10 0.01 -0.19 0.06 -0.00 -0.14 0.22 -0.04 0.31 0.11 -0.04 -0.14 0.03 0.06 -0.13 -0.01 0.08 0.33 -0.14 0.05 0.36 -0.16 0.08 -0.17 0.06 0.03 0.30 -0.05 -0.04 0.26 0.13 -0.07 0.14 0.11 -0.02 -0.07 -0.13 -0.01 -0.07 -0.08 -0.02 0.09 -0.12 -0.03 -0.06 -0.01 0.01 0.05 -0.00 -0.00 -0.07 -0.11 -0.00 -0.14 0.02 -0.04 -0.15 0.05 -0.02 -0.07 0.06 -0.02 -0.20 -0.17 0.07 -0.18 -0.06 0.01 -0.23 -0.21 0.07 0.04 0.01 -0.03 -0.19 0.01 0.02 -0.17 0.03 0.06 -0.03 0.11 -0.02 -0.05 0.10 -0.02 -0.12 -0.03 0.02 -0.04 0.16 -0.03 -0.05 0.06 -0.03 -0.11 0.02 -0.02 0.35 0.10 0.06 0.29 0.08 0.09 0.26 0.10 0.07 0.25 -0.15 -0.00 0.25 -0.15 -0.01 0.25 -0.10 0.04 -0.13 0.03 -0.10 -0.05 -0.01 -0.08 -0.15 0.01 -0.03 0.19 0.04 -0.02 0.12 0.02 0.04 0.08 -0.17 0.06 0.02 0.30 0.05 -0.08 -0.07 -0.29 -0.05 -0.06 -0.19 0.03 0.01 0.00 -0.03 -0.02 -0.01 -0.06 -0.09 -0.24 -0.01 0.14 -0.02 -0.03 0.32 -0.01 -0.03 0.19 -0.10 0.02 -0.01 0.00 -0.01 0.03 0.00 0.09 -0.01 0.01 -0.07 -0.30 0.06 -0.11 -0.29 0.10 -0.06 -0.24 0.06 -0.04 0.02 0.25 -0.06 0.00 0.21 -0.06 0.02 0.18 0.08 -0.01 0.03 0.07 0.16 -0.02 0.05 -0.03 -0.06 0.04 -0.20 -0.11 -0.09 -0.16 -0.10 -0.06 -0.16 0.00 0.01 0.01 0.00 0.11 0.01 0.05 -0.08 -0.17 -0.11 0.02 -0.06 -0.06 0.05 -0.22 -0.14 -0.00 -0.20 -0.09 -0.00 0.00 -0.00 0.11 0.00 -0.06 -0.02 0.00 -0.01 -0.04 0.01 0.27 -0.08 0.05 0.39 -0.02 0.01 0.19 -0.02 0.36 -0.07 0.05 0.23 -0.18 -0.04 0.31 0.15 -0.02 -0.00 0.01 -0.13 0.05 0.08 -0.13 -0.19 0.01 0.06 -0.18 -0.33 0.15 0.14 0.09 0.14 0.12 0.03 -0.02 0.05 -0.00 0.07 0.06 0.04 0.17 0.11 0.21 -0.01 -0.02 -0.06 0.05 -0.15 -0.15 0.06 0.00 -0.06 -0.05 -0.01 -0.02 -0.14 0.01 0.02 -0.03 -0.01 0.00 0.02 -0.17 -0.14 0.04 -0.23 -0.36 0.02 -0.15 -0.09 -0.13 0.15 0.22 -0.11 0.07 0.14 -0.16 0.12 0.29 0.02 -0.01 -0.05 -0.08 -0.03 0.03 0.03 0.04 -0.19 -0.10 -0.11 -0.03 -0.11 -0.09 -0.10 -0.08 -0.07 -0.01 0.13 -0.13 -0.01 0.08 -0.12 -0.05 -0.10 -0.08 -0.19 0.13 -0.11 -0.00 -0.09 -0.12 -0.01 -0.05 -0.12 -0.01 0.18 0.10 0.05 0.22 0.06 0.04 0.16 0.11 0.03 -0.03 0.28 -0.14 0.03 0.26 -0.23 -0.06 0.27 -0.11 -0.10 -0.02 0.29 -0.14 0.04 0.33 -0.08 0.00 0.19 -0.00 -0.08 -0.01 0.01 -0.06 -0.03 0.36 0.70 -0.54 0.07 0.01 -0.06 -0.03 -0.02 0.03 0.00 -0.03 0.15 -0.05 0.03 0.00 -0.02 0.00 0.04 -0.01 -0.02 -0.00 -0.06 0.03 -0.02 0.03 0.04 -0.03 0.02 0.04 -0.04 -0.01 -0.03 -0.00 -0.02 -0.04 0.00 -0.03 -0.03 -0.01 0.02 0.01 -0.00 0.07 0.01 -0.02 0.02 -0.03 0.00 0.02 0.01 0.04 0.02 0.01 0.05 0.03 0.01 0.05 0.18 0.04 -0.16 0.05 0.03 -0.05 -0.18 -0.65 0.13 0.26 -0.02 -0.12 -0.17 -0.07 0.21 -0.18 -0.04 0.17 -0.12 0.05 0.02 -0.12 0.15 -0.04 -0.17 -0.04 0.08 -0.15 0.10 -0.05 0.11 0.06 -0.08 -0.04 0.08 -0.01 0.00 -0.09 0.00 0.08 -0.06 -0.05 -0.06 -0.10 0.06 0.04 0.07 -0.03 0.10 0.06 -0.09 0.03 0.01 -0.02 -0.02 -0.03 0.03 -0.02 0.02 0.09 0.02 -0.00 0.00 -0.02 0.00 0.03 0.00 -0.00 0.02 0.01 0.06 0.02 0.06 -0.03 -0.04 0.02 -0.01 -0.03 0.02 -0.01 -0.02 0.00 -0.00 0.04 -0.31 0.50 -0.46 0.02 -0.01 -0.03 -0.01 0.05 0.11 0.02 -0.00 -0.01 0.02 -0.01 -0.01 -0.02 -0.05 0.02 0.43 0.22 -0.31 -0.04 -0.05 0.25 -0.00 0.01 -0.02 -0.00 0.01 -0.02 -0.01 0.03 0.04 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.01 0.13 -0.05 -0.15 0.09 -0.02 -0.12 0.18 0.08 -0.31 -0.22 -0.05 0.00 -0.16 0.17 0.14 -0.15 0.16 0.18 0.19 -0.09 0.01 -0.05 0.21 -0.31 -0.11 0.14 0.18 0.19 -0.05 0.08 -0.16 -0.07 0.06 -0.14 0.01 0.10 -0.02 0.10 0.00 0.07 0.26 -0.10 0.07 0.10 0.12 -0.05 -0.14 -0.00 -0.13 -0.14 0.04 -0.04 -0.08 -0.01 0.08 0.05 -0.05 0.11 -0.03 -0.11 0.02 0.00 0.02 -0.28 -0.04 -0.21 -0.30 -0.10 -0.20 -0.39 -0.31 0.03 0.01 0.00 0.14 -0.04 0.00 -0.06 -0.10 -0.02 -0.25 -0.01 0.05 0.01 -0.04 0.16 -0.08 -0.09 0.01 0.04 -0.00 0.02 0.03 0.03 -0.02 0.04 -0.03 -0.05 0.07 -0.04 -0.05 -0.02 -0.09 -0.02 0.00 -0.05 -0.05 0.02 0.04 -0.00 0.05 0.04 0.02 0.10 0.04 -0.03 0.00 0.32 0.07 0.18 0.22 0.06 0.09 0.29 0.07 0.11 0.07 0.01 0.02 0.07 0.02 0.02 0.06 -0.01 0.02 -0.11 -0.09 0.09 -0.10 0.03 -0.11 -0.07 0.07 -0.03 0.15 0.24 -0.01 0.23 0.28 0.01 -0.04 0.00 -0.12 0.20 0.09 0.03 -0.10 -0.10 0.11 -0.06 -0.12 0.09 -0.16 -0.17 -0.05 -0.37 -0.18 0.06 -0.11 -0.18 -0.08 0.22 0.06 0.01 0.39 0.06 -0.02 0.20 -0.13 -0.01 -0.09 -0.05 0.02 -0.03 -0.05 0.07 -0.11 -0.07 0.05 0.01 -0.00 0.00 -0.00 0.02 0.00 0.00 -0.00 -0.02 0.21 -0.14 -0.24 -0.01 0.04 -0.02 -0.00 0.02 0.01 -0.02 -0.00 0.01 -0.11 0.07 -0.08 -0.06 0.10 -0.19 -0.03 0.03 0.05 0.04 -0.02 0.05 0.07 0.06 0.09 0.04 -0.02 -0.01 -0.20 -0.09 0.14 -0.00 -0.02 -0.03 -0.02 -0.01 -0.06 -0.15 0.22 0.68 -0.01 0.01 -0.11 -0.01 0.01 0.00 0.11 -0.20 -0.16 -0.13 -0.10 0.24 0.01 -0.00 -0.01 0.04 -0.05 -0.02 0.04 0.03 0.03 -0.05 0.00 0.11 -0.03 0.07 -0.02 -0.02 0.07 -0.02 -0.01 0.11 -0.05 0.30 -0.28 0.37 -0.01 0.06 -0.02 0.01 -0.01 -0.09 0.02 -0.04 0.05 0.02 -0.03 0.07 0.05 -0.10 0.07 0.68 -0.05 -0.28 0.05 -0.09 0.02 -0.10 -0.02 -0.04 -0.11 0.00 0.02 -0.12 0.04 0.07 0.01 0.00 -0.01 -0.02 0.00 -0.04 0.07 0.03 0.05 -0.02 -0.00 0.00 -0.06 0.05 0.01 -0.08 -0.09 -0.02 -0.02 -0.00 -0.26 0.05 -0.09 0.07 0.05 -0.03 0.06 0.05 -0.01 -0.03 0.19 -0.25 0.20 0.05 -0.06 -0.10 0.04 0.01 -0.09 -0.10 0.07 -0.05 -0.05 0.13 -0.05 -0.11 0.04 0.03 0.43 0.15 -0.29 -0.01 0.05 0.01 0.10 -0.01 -0.04 -0.02 0.16 0.50 0.09 0.07 0.07 0.01 0.01 0.02 0.11 -0.13 -0.06 -0.13 -0.08 0.09 0.03 -0.00 -0.01 0.06 -0.06 -0.02 0.05 0.02 0.05 0.19 -0.06 0.17 -0.11 0.10 -0.12 -0.08 0.13 -0.04 -0.13 -0.14 -0.02 -0.01 -0.35 0.18 -0.03 0.04 -0.07 -0.12 -0.16 -0.03 0.20 -0.07 0.11 0.12 -0.10 0.15 -0.17 0.17 0.01 0.31 0.29 -0.28 -0.10 0.18 0.02 0.17 -0.03 0.00 0.14 -0.07 -0.13 0.17 0.05 0.12 -0.04 -0.03 0.01 0.00 -0.06 -0.00 0.05 -0.00 0.19 -0.00 -0.01 0.00 0.03 -0.01 -0.02 0.00 -0.00 0.05 0.55 -0.35 -0.52 -0.00 0.00 -0.02 -0.01 -0.01 -0.03 0.02 -0.00 -0.00 -0.08 -0.15 0.05 0.00 -0.02 0.06 -0.04 0.18 0.02 -0.05 0.02 0.04 -0.04 0.02 0.03 -0.01 -0.01 0.01 0.04 -0.03 -0.01 0.07 -0.00 -0.06 -0.01 0.02 0.03 0.00 -0.12 -0.40 -0.01 0.03 0.02 0.02 0.01 -0.02 0.09 -0.05 -0.03 -0.07 -0.06 0.08 -0.01 -0.01 -0.03 0.32 -0.36 -0.17 0.21 0.23 0.50 0.01 -0.01 -0.07 0.01 -0.01 0.02 -0.08 -0.04 -0.24 -0.01 -0.01 0.00 0.22 0.14 0.01 -0.08 0.03 0.06 -0.01 -0.09 -0.21 -0.02 0.01 -0.00 -0.07 0.06 0.06 0.01 -0.00 -0.01 -0.09 0.14 -0.00 -0.00 -0.01 0.14 0.00 0.01 -0.00 0.05 0.02 0.04 0.00 -0.05 -0.05 -0.02 0.01 -0.00 -0.05 0.02 -0.02 0.19 0.09 0.25 0.01 0.00 0.02 -0.15 0.19 0.07 -0.10 -0.11 -0.24 0.06 -0.03 -0.07 0.00 0.00 -0.01 0.04 -0.01 0.09 -0.03 -0.02 -0.01 0.48 0.25 0.05 0.02 -0.00 -0.03 -0.01 -0.23 -0.42 -0.00 0.01 0.03 0.00 0.02 0.03 0.02 -0.02 -0.01 -0.16 0.32 -0.04 -0.03 -0.02 0.36 -0.01 0.01 0.02 0.02 -0.02 -0.08 -0.00 -0.04 -0.09 0.01 -0.00 -0.01 0.08 -0.06 -0.01 -0.11 -0.07 -0.02 0.00 0.01 0.00 -0.02 -0.01 0.03 -0.01 -0.01 -0.02 0.04 -0.05 -0.07 0.01 0.00 0.00 -0.01 -0.09 -0.01 -0.00 0.01 -0.02 -0.15 -0.21 0.06 -0.13 0.09 -0.07 -0.02 0.12 0.12 -0.00 -0.02 0.01 0.05 -0.01 -0.02 -0.00 -0.00 0.00 -0.11 0.36 -0.07 0.29 0.01 0.18 -0.03 0.00 -0.01 0.50 0.11 0.17 -0.10 -0.43 0.03 0.01 -0.00 0.00 -0.15 0.15 0.05 0.06 0.07 -0.22 0.00 -0.01 -0.00 -0.00 -0.07 0.03 0.02 0.03 0.02 0.45 -0.19 0.37 0.00 0.01 0.00 0.03 0.26 -0.00 0.01 -0.01 0.01 0.04 0.02 0.00 0.25 -0.13 0.06 -0.06 0.16 -0.18 -0.02 0.01 -0.01 -0.30 -0.35 -0.07 -0.00 -0.00 -0.00 -0.03 0.01 0.00 0.02 -0.00 0.01 0.00 -0.01 -0.02 -0.10 0.06 0.23 0.01 0.05 -0.01 -0.01 0.00 0.01 -0.12 0.15 0.09 0.04 0.07 -0.26 0.00 -0.01 0.01 0.12 0.24 -0.17 0.03 0.03 -0.01 0.04 -0.01 0.12 0.01 0.01 -0.01 -0.12 -0.37 -0.26 -0.00 0.00 -0.01 -0.03 -0.08 0.03 -0.31 0.08 0.45 -0.01 0.06 0.02 0.00 -0.00 -0.01 0.00 -0.10 -0.06 -0.00 -0.01 0.01 -0.01 0.09 -0.02 0.04 -0.01 0.06 0.02 0.00 -0.01 -0.18 0.01 0.08 0.06 0.08 -0.19 -0.01 0.00 -0.00 0.28 0.03 0.28 -0.20 -0.08 -0.14 -0.00 -0.01 -0.00 0.01 -0.00 -0.02 0.00 -0.01 0.03 -0.09 0.09 0.25 -0.00 -0.00 0.00 0.03 0.19 0.03 0.01 0.01 -0.02 -0.19 -0.24 0.06 0.18 -0.09 -0.04 -0.02 0.19 0.13 0.01 0.00 -0.03 -0.11 -0.05 0.00 0.00 -0.04 0.00 -0.19 0.36 -0.04 0.24 -0.02 0.24 0.00 0.02 0.02 -0.16 -0.04 -0.14 0.04 0.07 -0.18 -0.00 0.00 -0.00 0.16 -0.28 -0.19 -0.10 -0.11 0.37 0.01 0.00 0.01 -0.03 0.10 0.01 -0.03 -0.03 -0.09 0.10 -0.00 0.30 0.02 0.01 0.00 -0.05 -0.12 -0.16 0.00 -0.01 0.02 0.05 0.11 -0.04 -0.12 0.05 0.16 -0.04 0.06 -0.16 -0.01 0.01 -0.02 -0.19 -0.13 -0.00 -0.00 0.03 -0.00 0.12 -0.20 0.01 -0.02 0.03 -0.19 -0.03 0.01 -0.01 0.41 0.04 -0.05 -0.10 -0.25 0.20 0.01 0.00 -0.00 0.07 -0.29 -0.28 -0.13 -0.13 0.33 -0.02 -0.03 -0.00 0.24 0.25 -0.31 0.06 0.05 0.19 -0.04 0.03 -0.00 -0.01 -0.01 0.02 0.02 0.32 -0.02 -0.00 -0.00 0.00 0.02 0.05 -0.02 0.20 -0.04 -0.33 0.01 -0.06 0.00 0.02 -0.00 -0.00 -0.01 0.04 0.04 0.00 0.01 -0.00 0.04 -0.07 0.01 -0.02 0.01 -0.06 -0.03 -0.00 0.00 0.21 0.01 -0.05 -0.06 -0.13 0.05 -0.00 0.01 0.00 0.38 0.00 0.31 -0.32 -0.15 -0.15 -0.00 0.01 0.02 -0.04 0.17 -0.02 -0.09 -0.09 -0.17 -0.02 0.00 -0.03 0.00 -0.00 -0.02 0.05 0.04 0.10 0.01 -0.00 0.01 -0.03 0.02 -0.02 0.07 -0.06 0.06 -0.05 0.13 -0.11 -0.01 -0.01 -0.01 -0.15 0.11 0.14 -0.01 0.01 0.01 0.02 -0.04 0.01 0.10 0.01 -0.10 -0.01 -0.00 -0.01 0.06 0.03 0.07 -0.01 -0.07 -0.10 -0.02 -0.03 -0.05 0.24 0.20 0.44 0.49 0.18 0.45 -0.01 0.01 -0.02 0.04 -0.16 -0.00 0.01 -0.01 0.18 0.10 -0.03 0.06 -0.01 0.01 -0.03 0.18 -0.15 0.58 -0.01 0.01 -0.01 0.04 0.00 0.01 0.10 -0.11 0.25 0.09 -0.25 0.20 -0.02 0.02 0.00 0.24 -0.25 -0.30 0.01 0.00 -0.00 0.01 -0.01 0.00 -0.11 -0.00 0.04 -0.01 0.00 -0.01 0.13 0.04 0.05 -0.03 -0.10 -0.02 -0.00 0.01 -0.01 0.19 -0.03 0.10 -0.03 -0.03 0.15 0.01 -0.00 0.01 -0.05 0.06 0.03 -0.01 -0.01 -0.11 -0.02 0.01 -0.18 -0.02 -0.02 -0.01 -0.10 0.30 -0.36 -0.00 0.01 -0.02 -0.00 -0.05 0.03 0.28 -0.28 0.49 0.12 -0.31 0.30 0.01 0.01 0.00 -0.07 0.08 0.08 0.01 0.00 -0.01 -0.04 0.03 0.01 -0.16 -0.01 0.12 -0.01 0.01 -0.02 0.11 0.06 0.11 -0.04 -0.05 0.13 0.00 -0.00 -0.00 -0.04 0.01 -0.03 0.02 0.00 0.02 0.00 0.00 -0.01 -0.04 -0.18 0.09 0.03 0.03 0.09 -0.26 0.10 -0.17 -0.02 -0.01 -0.03 0.04 0.07 0.11 -0.01 -0.01 0.02 0.02 0.12 -0.05 0.19 -0.20 0.40 -0.12 0.28 -0.34 0.02 -0.01 0.02 0.13 0.10 0.02 -0.02 -0.01 0.01 0.01 -0.00 -0.01 0.45 0.03 -0.24 -0.00 0.01 -0.01 0.00 0.03 0.06 -0.02 -0.02 0.06 0.01 0.01 0.00 0.04 -0.03 -0.01 -0.20 -0.08 -0.14 -0.01 -0.01 0.00 0.22 0.42 -0.34 -0.01 -0.01 0.04 -0.03 0.01 -0.04 -0.01 0.01 -0.01 0.04 -0.09 0.16 0.00 -0.00 -0.00 -0.02 -0.03 0.01 0.05 -0.04 0.07 -0.04 0.13 -0.08 -0.00 -0.00 0.01 0.11 -0.04 -0.07 0.01 -0.01 -0.02 -0.14 0.09 0.02 0.02 -0.02 0.10 0.01 -0.00 -0.03 -0.07 0.00 0.02 -0.05 0.21 0.62 0.00 -0.02 0.01 -0.20 0.01 -0.13 0.15 0.06 0.06 0.01 0.01 -0.01 -0.17 -0.35 0.26 0.01 0.01 0.01 -0.05 0.02 0.03 0.00 -0.00 -0.00 -0.00 -0.05 -0.01 0.02 -0.00 -0.01 -0.09 -0.13 0.03 -0.08 0.05 -0.02 -0.06 0.24 -0.10 0.01 -0.01 -0.00 -0.09 0.09 0.10 0.02 -0.00 -0.02 -0.10 0.04 0.03 -0.36 -0.03 0.26 -0.01 -0.01 -0.02 0.05 0.01 -0.00 -0.06 0.13 0.48 -0.00 0.01 -0.02 0.29 0.04 0.25 -0.14 -0.07 -0.00 0.01 0.01 0.00 -0.09 -0.15 0.13 -0.01 -0.01 -0.06 0.12 -0.04 0.08 0.00 0.00 0.02 -0.05 -0.00 -0.16 -0.03 0.01 -0.00 0.10 0.13 -0.02 -0.09 0.09 -0.16 0.10 -0.37 0.21 -0.01 0.01 -0.01 0.01 -0.08 -0.07 -0.01 -0.02 -0.00 -0.09 0.11 -0.01 0.55 0.02 -0.22 0.01 -0.00 -0.01 -0.12 -0.02 -0.03 -0.04 0.15 0.40 -0.01 0.00 -0.01 0.17 0.02 0.15 0.01 -0.00 0.06 0.01 0.00 0.01 -0.05 -0.02 0.06 -0.03 -0.03 -0.11 -0.07 0.03 -0.07 -0.01 -0.00 0.03 -0.12 0.20 -0.37 0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.03 -0.00 -0.09 -0.07 0.19 -0.14 -0.02 0.01 0.02 0.55 -0.34 -0.48 0.00 0.00 -0.00 0.01 -0.03 0.00 -0.09 -0.00 0.04 -0.00 -0.00 0.00 0.03 -0.00 -0.01 -0.00 -0.00 -0.03 -0.01 -0.00 -0.01 0.07 -0.00 0.06 0.11 0.04 0.14 -0.02 0.04 0.04 0.53 -0.45 -0.25 -0.21 -0.23 -0.47 -0.03 0.01 -0.04 -0.00 0.01 0.00 -0.04 -0.16 -0.01 0.00 0.01 0.01 -0.10 -0.05 -0.01 0.15 -0.06 -0.05 0.02 -0.09 -0.10 0.01 0.00 0.00 -0.07 -0.05 0.01 0.00 -0.01 0.01 -0.02 0.07 -0.02 -0.04 -0.00 -0.08 -0.01 -0.00 0.00 0.06 0.01 0.00 0.01 0.06 -0.02 -0.00 0.01 0.01 0.04 -0.04 -0.02 -0.02 0.00 -0.06 -0.01 0.01 0.01 0.14 -0.12 -0.07 -0.06 -0.06 -0.12 0.07 -0.03 0.12 -0.00 0.00 -0.00 -0.01 -0.02 -0.01 -0.02 -0.03 -0.03 0.37 0.18 0.05 0.04 -0.02 0.01 -0.07 0.34 0.40 -0.01 -0.01 -0.01 0.12 0.18 0.03 -0.02 0.02 -0.03 0.09 -0.36 0.08 0.21 0.01 0.40 0.01 0.01 -0.00 -0.14 -0.01 -0.01 -0.04 -0.17 0.03 0.00 0.00 -0.00 -0.04 0.05 0.02 -0.05 -0.03 0.03 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.01 0.01 0.01 0.08 -0.03 0.12 -0.00 0.01 0.00 -0.02 -0.06 -0.03 -0.01 -0.03 -0.02 0.28 0.15 0.03 0.07 -0.05 0.00 -0.06 0.26 0.28 -0.01 -0.01 -0.01 0.13 0.18 0.03 0.01 -0.02 0.02 -0.07 0.27 -0.06 -0.15 -0.02 -0.31 -0.03 -0.03 0.01 0.40 0.05 0.03 0.10 0.51 -0.13 0.00 -0.00 -0.00 -0.03 0.02 -0.00 -0.02 -0.01 0.02 0.00 -0.00 -0.01 -0.08 0.05 0.05 0.03 0.03 0.07 -0.16 0.06 -0.23 -0.00 0.02 0.01 -0.03 -0.22 -0.04 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.14 -0.06 -0.09 0.01 -0.02 0.01 0.02 0.01 0.01 -0.27 -0.32 -0.02 -0.02 0.01 -0.02 0.06 -0.29 0.07 0.24 0.01 0.35 -0.02 -0.02 0.01 0.31 0.03 0.02 0.06 0.40 -0.11 -0.02 0.00 0.01 0.14 -0.16 -0.06 0.14 0.10 -0.12 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.01 0.01 0.02 0.23 -0.09 0.30 -0.01 0.01 0.00 -0.04 -0.09 -0.06 0.01 0.02 0.02 -0.27 -0.14 -0.03 0.13 -0.08 0.00 0.04 -0.26 -0.30 -0.03 -0.02 -0.02 0.35 0.43 0.03 -0.01 0.01 -0.02 0.04 -0.20 0.04 0.17 0.02 0.24 -0.01 -0.01 0.00 0.17 0.02 0.02 0.04 0.22 -0.07 0.01 -0.00 -0.01 -0.09 0.08 0.03 -0.08 -0.06 0.07 -0.00 0.00 0.01 0.09 -0.04 -0.05 -0.03 -0.03 -0.06 0.08 -0.03 0.08 0.02 -0.04 -0.02 0.10 0.46 0.12 0.00 0.00 0.00 -0.02 -0.01 -0.00 -0.40 0.16 0.19 0.00 -0.01 -0.02 -0.01 -0.01 -0.00 0.11 0.15 0.02 -0.00 0.00 -0.00 0.01 -0.05 0.01 0.04 0.00 0.06 -0.01 -0.01 0.00 0.09 0.01 -0.01 0.02 0.12 0.00 -0.04 0.01 0.03 0.30 -0.34 -0.15 0.29 0.21 -0.29 -0.00 0.00 0.01 0.10 -0.05 -0.06 -0.03 -0.04 -0.07 -0.08 0.04 -0.09 0.02 -0.03 -0.01 0.09 0.39 0.12 -0.00 0.00 0.00 -0.02 -0.01 -0.00 -0.38 0.17 0.12 0.01 -0.04 -0.01 0.01 0.01 0.01 -0.12 -0.19 -0.03 -0.01 0.00 -0.01 0.02 -0.09 0.02 0.10 0.01 0.11 -0.01 -0.02 0.00 0.15 0.02 0.02 0.05 0.26 -0.06 0.03 -0.01 -0.02 -0.31 0.32 0.11 -0.29 -0.21 0.27 0.00 0.00 0.00 -0.03 -0.02 -0.04 0.00 -0.00 -0.00 0.03 0.06 -0.01 -0.00 0.00 0.00 0.08 -0.01 -0.02 -0.01 -0.00 0.00 -0.01 0.00 0.01 -0.03 -0.07 -0.01 0.13 0.04 -0.01 -0.03 0.03 -0.05 0.41 -0.43 0.76 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.08 0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.09 0.01 -0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.02 0.04 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 0.02 -0.01 -0.01 0.01 0.00 0.00 0.01 -0.01 -0.02 0.03 0.05 0.01 -0.14 -0.04 0.01 -0.00 0.00 -0.01 0.06 -0.07 0.11 -0.00 0.03 -0.00 0.03 0.01 0.04 0.03 -0.43 -0.01 -0.05 0.01 -0.01 -0.02 0.07 -0.02 0.85 -0.15 0.13 -0.00 -0.00 0.00 0.03 0.05 -0.03 -0.01 0.02 0.00 -0.00 -0.00 -0.00 0.04 0.02 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.02 0.03 0.04 0.01 0.02 0.00 0.36 0.10 -0.04 0.00 -0.00 0.00 -0.03 0.03 -0.05 0.00 -0.05 0.00 -0.02 -0.04 -0.05 -0.04 0.79 0.03 -0.03 0.00 -0.00 -0.01 0.04 -0.01 0.45 -0.08 0.07 -0.00 0.00 0.00 0.01 0.02 -0.01 0.02 -0.03 -0.00 -0.03 -0.02 -0.05 0.59 0.25 0.72 -0.10 0.05 0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.14 0.01 0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.03 -0.00 0.05 0.01 -0.01 -0.00 0.00 -0.00 0.02 -0.02 0.04 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.04 0.01 -0.01 -0.00 -0.00 0.01 0.05 0.08 -0.06 0.04 -0.07 -0.01 0.00 0.00 0.00 -0.05 -0.02 -0.06 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 -0.02 0.00 -0.05 0.04 0.07 0.00 0.00 -0.00 0.86 0.22 -0.10 0.00 -0.00 0.00 -0.04 0.05 -0.08 -0.00 0.02 -0.00 0.02 0.02 0.04 0.02 -0.41 -0.02 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.04 0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.02 -0.04 -0.00 -0.01 -0.00 -0.01 0.09 0.03 0.09 -0.00 -0.00 -0.01 -0.01 -0.02 0.00 -0.04 0.02 0.02 0.88 -0.08 -0.29 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.17 -0.27 -0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.04 0.05 -0.07 -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 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.03 -0.03 0.01 -0.01 -0.00 0.00 0.00 0.01 -0.10 -0.04 -0.11 0.02 -0.01 0.00 -0.00 -0.01 0.00 0.03 0.03 0.00 -0.20 0.03 0.07 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.26 -0.49 -0.10 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -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 0.00 -0.00 -0.01 0.00 -0.00 -0.03 -0.02 0.03 0.34 0.51 -0.41 0.11 -0.23 -0.02 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.03 -0.04 -0.00 0.20 -0.04 -0.08 0.00 0.00 0.00 0.00 -0.00 -0.00 0.34 0.64 0.13 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.02 0.03 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 0.02 -0.01 -0.08 0.02 -0.01 -0.02 -0.00 0.02 0.23 0.35 -0.28 0.17 -0.34 -0.04 -0.00 -0.00 -0.00 0.02 0.01 0.02 -0.01 0.00 0.00 0.01 0.03 -0.00 -0.01 -0.01 -0.00 0.03 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.07 0.13 0.03 0.05 0.01 -0.01 -0.00 -0.00 0.00 -0.02 0.02 -0.04 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.04 0.01 -0.01 0.01 -0.07 0.01 0.21 0.27 -0.24 -0.43 0.77 0.12 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.43 0.88 -0.12 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.04 -0.06 -0.09 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.03 -0.06 0.01 -0.03 -0.00 -0.04 -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 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.14 -0.10 -0.27 0.00 -0.03 0.01 0.01 -0.06 0.02 -0.11 0.89 -0.29 -0.06 -0.02 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.05 0.07 0.10 -0.00 -0.01 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.05 0.41 0.29 0.78 -0.02 0.06 -0.02 0.00 -0.02 0.01 -0.04 0.30 -0.10 -0.03 -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 -0.01 0.00 0.00 0.05 0.10 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.03 -0.05 -0.38 0.51 0.75 -0.00 -0.00 -0.00 -0.08 -0.04 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.06 -0.04 -0.11 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.06 0.03 0.00 0.04 0.04 0.08 0.86 -0.49 -0.11 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.01 0.00 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 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 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 15.99491 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 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 126.07395 1098.29566 2201.70843 2586.41235 0.99999 -0.00457 -3.3E-4 0.00457 0.99999 2.1E-4 3.3E-4 -2.1E-4 1.0 asymmetric 1 0.07886 0.03934 0.03349 1.64322 0.81970 0.69778 462755.7 54.03 60.14 72.47 110.10 115.54 159.71 213.78 240.81 284.26 293.28 316.27 323.53 337.75 355.31 382.43 409.45 433.11 454.18 454.72 528.32 607.21 634.51 662.53 702.71 727.82 751.24 820.02 888.60 991.23 1096.38 1131.74 1199.80 1282.06 1339.71 1407.12 1533.86 2357.26 2362.47 2386.98 2422.11 2435.64 2456.44 2469.09 4497.05 4743.45 4889.75 4935.19 4997.83 5167.68 5241.39 5280.71 5354.28 5575.49 5582.86 5585.22 5589.47 5607.34 0.176254 0.193151 0.194096 0.132780 -535.146083 -535.129186 -535.128242 -535.189557 121.204 57.084 129.049 0.000 0.000 0.000 0.889 2.981 40.409 0.889 2.981 30.215 119.427 51.123 58.425 1 0.594 1.982 5.384 2 0.594 1.980 5.172 3 0.595 1.977 4.803 4 0.599 1.965 3.978 5 0.600 1.963 3.883 6 0.607 1.940 3.251 7 0.618 1.904 2.690 8 0.624 1.883 2.465 9 0.637 1.843 2.156 10 0.640 1.834 2.098 11 0.647 1.811 1.961 12 0.650 1.803 1.920 13 0.655 1.788 1.842 14 0.661 1.768 1.752 15 0.672 1.736 1.623 16 0.683 1.702 1.506 17 0.693 1.672 1.411 18 0.703 1.644 1.332 19 0.703 1.643 1.330 20 0.740 1.540 1.091 21 0.784 1.422 0.885 22 0.801 1.381 0.823 23 0.818 1.338 0.765 24 0.844 1.276 0.688 25 0.861 1.237 0.644 26 0.877 1.201 0.605 27 0.926 1.096 0.504 28 0.977 0.995 0.420 0.842052e-61 -61.074661 -140.629604 0.992275e+20 19.996632 46.043947 0.169049e-74 -74.771987 -172.168863 1 0.551053e+01 0.741193 1.706661 2 0.494932e+01 0.694545 1.599250 3 0.410381e+01 0.613187 1.411915 4 0.269267e+01 0.430182 0.990532 5 0.256443e+01 0.408990 0.941735 6 0.184473e+01 0.265934 0.612335 7 0.136520e+01 0.135196 0.311301 8 0.120507e+01 0.081013 0.186539 9 0.101017e+01 0.004394 0.010118 10 0.976757e+00 -0.010213 -0.023517 11 0.899912e+00 -0.045800 -0.105458 12 0.877855e+00 -0.056577 -0.130274 13 0.837266e+00 -0.077137 -0.177613 14 0.791459e+00 -0.101572 -0.233878 15 0.728632e+00 -0.137492 -0.316587 16 0.673946e+00 -0.171375 -0.394605 17 0.631392e+00 -0.199701 -0.459828 18 0.597031e+00 -0.224003 -0.515787 19 0.596185e+00 -0.224619 -0.517204 20 0.496744e+00 -0.303868 -0.699681 21 0.415411e+00 -0.381522 -0.878486 22 0.391675e+00 -0.407074 -0.937324 23 0.369221e+00 -0.432714 -0.996360 24 0.339956e+00 -0.468578 -1.078940 25 0.323204e+00 -0.490523 -1.129471 26 0.308532e+00 -0.510699 -1.175929 27 0.270053e+00 -0.568551 -1.309137 28 0.237382e+00 -0.624552 -1.438085 0.199208e+07 6.299306 14.504689 1 0.603317e+01 0.780545 1.797272 2 0.547451e+01 0.738345 1.700103 3 0.463415e+01 0.665971 1.533454 4 0.323869e+01 0.510370 1.175170 5 0.311272e+01 0.493139 1.135496 6 0.241129e+01 0.382250 0.880164 7 0.195388e+01 0.290898 0.669818 8 0.180468e+01 0.256401 0.590385 9 0.162714e+01 0.211425 0.486823 10 0.159729e+01 0.203385 0.468311 11 0.152949e+01 0.184545 0.424932 12 0.151026e+01 0.179052 0.412283 13 0.147520e+01 0.168851 0.388793 14 0.143617e+01 0.157205 0.361977 15 0.138369e+01 0.141038 0.324752 16 0.133917e+01 0.126835 0.292049 17 0.130539e+01 0.115741 0.266503 18 0.127875e+01 0.106784 0.245880 19 0.127810e+01 0.106564 0.245373 20 0.120481e+01 0.080918 0.186320 21 0.115005e+01 0.060717 0.139806 22 0.113514e+01 0.055051 0.126760 23 0.112155e+01 0.049819 0.114711 24 0.110462e+01 0.043214 0.099505 25 0.109537e+01 0.039559 0.091089 26 0.108753e+01 0.036441 0.083910 27 0.106827e+01 0.028680 0.066039 28 0.105349e+01 0.022630 0.052108 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.895229e+06 5.951934 13.704835 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7024 0.6583 -0.0880 0.9667 -41.8787 -33.5052 -54.6658 -3.2585 -0.1272 0.0255 1.4712 9.8447 -11.3159 -3.2585 -0.1272 0.0255 -22.6896 0.2795 -0.0133 3.1532 13.9220 4.9758 14.6573 1.2481 -5.8496 19.4059 -995.0523 -355.0398 -328.3234 -82.8980 -5.8381 3.6274 -14.1619 6.1618 -15.4682 -267.7374 -242.2005 -123.5033 57.6076 -6.4096 4.5192 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3223372 1.799E-9 1.507E-5 0.1762543 0.1931515 -535.1291857 -535.1282415 -535.1895568 -7.5695179,-0.475353,8.044871,-2.5299459,-0.4898268,-0.9435127 C01 [X(H14O7)] 0.0796688 -0.3205342 -0.1885822 -0.770508 0.1721211 -0.0837286 0.111003 -0.9044921 -0.0246811 -0.051313 -0.0787786 -0.5245125 0.5862528 -0.3166152 0.0631249 -0.2794694 0.5585819 -0.0095634 0.061673 0.0024682 0.2557013 0.2835089 -0.0553775 0.0574304 -0.0025635 0.2715418 0.0701179 0.0182748 0.1024244 0.2409268 0.2663071 0.0700082 0.041768 0.0350292 0.2518696 -0.0525444 -0.0022863 -0.02542 0.2874234 -0.8391306 0.064966 -0.1647741 0.0217111 -0.8051 -0.0190672 -0.1522617 -0.0100729 -0.7567225 0.3590691 0.0774644 -0.0101873 0.0780593 0.6478975 -0.1140694 -0.0106782 -0.0733722 0.2542053 -0.4978812 0.1024401 -0.1015929 0.0925503 -0.9081937 0.0082347 -0.0647885 -0.0369284 -0.837456 0.2333126 -0.0299052 0.0899515 0.0077657 0.306755 -0.0396509 0.0728037 -0.002891 0.276604 0.4192786 -0.1008856 -0.098981 -0.106547 0.3941226 0.1495684 -0.0941569 0.129978 0.3634065 0.2774807 -0.128971 0.0745353 -0.1503968 0.8834013 -0.0901068 0.052311 -0.0708201 0.2728464 -0.7633292 -0.025154 -0.2333074 -0.0032977 -0.7916576 0.1706932 -0.1745027 0.174439 -0.8714438 0.6193885 -0.0273495 0.4134259 0.0126276 0.2494417 -0.0513723 0.3854723 -0.0927083 0.702031 -0.4856843 0.1050447 0.0362278 0.1187716 -0.8698716 0.0317444 0.0710893 0.0217856 -0.9379361 0.1928772 0.0211671 -0.0088804 0.0002699 0.3444867 0.0156447 -0.0590424 0.0327994 0.2745072 0.2506945 -0.0171869 -0.1640842 -0.0258865 0.3500017 0.1446 -0.148981 0.1490097 0.8793119 -0.7674 0.1076285 -0.0458579 0.1158246 -0.8762859 0.1359729 -0.0249633 0.0859089 -0.655939 0.3137109 0.0139806 -0.0018254 0.0066574 0.2442583 -0.0769919 -0.0143491 -0.0299556 0.2345434 0.4194082 -0.2617666 0.1712212 -0.2471932 0.6741728 -0.2910401 0.1649873 -0.3214412 0.4240042 -0.8107034 0.1006815 -0.0150221 0.1252301 -0.7357936 -0.0406911 -0.0005466 -0.0454567 -0.6890809 0.3518612 0.0990339 0.0434288 0.0721328 0.453184 0.1060736 0.0472343 0.1658986 0.35325 0.3614866 0.0286755 -0.0628724 0.0177213 0.2616795 -0.0228711 -0.0759759 -0.0768667 0.4543295 56.5323643|-3.9901492|65.7383781|0.8835507|-1.5485059|62.4783593 -0.000022991 -0.000012899 -0.000022144 0.000019581 -0.000001072 0.000024408 0.000009644 0.000000103 0.000002981 0.000000521 -0.000007783 0.000007229 0.000043966 -0.000011820 0.000002692 -0.000007677 0.000005495 0.000005425 0.000012113 -0.000007845 -0.000028314 -0.000005169 0.000003351 0.000001907 -0.000019668 0.000010696 -0.000007159 -0.000003538 0.000011605 0.000013990 -0.000012302 -0.000007682 -0.000019365 -0.000002774 0.000012293 0.000013257 -0.000009396 0.000015270 -0.000047361 0.000009262 -0.000009378 0.000019488 0.000004076 0.000000304 0.000032478 0.000011638 0.000016407 0.000016069 0.000002285 0.000001387 -0.000000116 -0.000009513 -0.000014959 0.000005720 -0.000013877 -0.000004388 0.000020141 -0.000005616 -0.000005621 -0.000027059 -0.000000565 0.000006536 -0.000014268 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9905,3.1038,-.6968;-.0899,2.7156,-.7776;-1.0601,3.805,-1.3494;-.1022,1.0954,2.5115;-1.9229,.5913,-.0053;-1.8696,1.5151,-.3194;.6972,-2.1505,1.9996;.0459,-2.6062,2.5404;-1.509,.0691,-.7156;.4649,-1.1953,2.032;.033,.4844,1.7808;-.7815,.539,1.2029;1.0069,-2.7814,-.6087;1.9393,-2.9713,-.7475;.9016,-2.6307,.3609;-.1413,-.6943,-1.8418;-.3432,-.8985,-2.7597;.2774,-1.5053,-1.4568;1.2479,1.5336,-.6815;.9242,.7901,-1.2202;1.1491,1.218,.2317; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=readoutput=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9905,3.1038,-.6968;-.0899,2.7156,-.7776;-1.0601,3.805,-1.3494;-.1022,1.0954,2.5115;-1.9229,.5913,-.0053;-1.8696,1.5151,-.3194;.6972,-2.1505,1.9996;.0459,-2.6062,2.5404;-1.509,.0691,-.7156;.4649,-1.1953,2.032;.033,.4844,1.7808;-.7815,.539,1.2029;1.0069,-2.7814,-.6087;1.9393,-2.9713,-.7475;.9016,-2.6307,.3609;-.1413,-.6943,-1.8418;-.3432,-.8985,-2.7597;.2774,-1.5053,-1.4568;1.2479,1.5336,-.6815;.9242,.7901,-1.2202;1.1491,1.218,.2317; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #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 7H2O-solo/ CONF44 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 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 245 A 238 A 238 364 245 35 35 383.9990376579 21 21 21 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) -0.0175663472 0.000000 0.984023 0.000000 0.960399 1.566798 0.000000 3.887897 3.666566 4.813062 0.000000 2.767645 2.910109 3.588641 3.146933 0.000000 1.854476 2.195068 2.638102 3.363575 0.977157 0.000000 6.142139 5.657825 7.054836 3.381846 4.289756 5.040082 0.000000 6.645114 6.272905 7.580022 3.704684 4.536654 5.369621 0.961429 0.000000 3.078671 3.003530 3.815705 3.666904 0.973933 1.542021 4.143175 4.491837 0.000000 5.295891 4.847356 6.225896 2.408087 3.611670 4.280773 0.983552 1.557133 3.611651 0.000000 3.747926 3.396866 4.692407 0.962081 2.650868 3.015442 2.726098 3.182631 2.963429 1.752440 0.000000 3.198511 3.022970 4.154282 1.575912 1.662875 2.110432 3.170920 3.516542 2.104866 2.291034 1.000223 0.000000 6.215475 5.607825 6.942666 5.098514 4.508101 5.178553 2.701265 3.297095 3.803470 3.127681 4.162085 4.183914 0.000000 6.744784 6.038081 7.434748 5.596999 5.306543 5.900681 3.124540 3.811597 4.597327 3.612933 4.686932 4.850648 0.961582 0.000000 6.130461 5.555326 6.941937 4.417743 4.300373 5.032850 1.719790 2.341599 3.776043 2.245794 3.531878 3.686301 0.986821 1.556046 0.000000 4.056758 3.572386 4.618405 4.706978 2.863515 3.191555 4.192821 4.784801 1.929179 3.952809 3.813468 3.346795 2.682334 3.272758 3.112725 0.000000 4.548959 4.129686 4.962444 5.640831 3.507382 3.756384 5.029905 5.581945 2.544341 4.868352 4.761242 4.237980 3.161404 3.681661 3.779873 0.961749 0.000000 4.840347 4.290926 5.477185 4.759729 3.368108 3.876357 3.541001 4.152455 2.493878 3.507510 3.807923 3.517733 1.696964 2.326766 2.227066 0.990646 1.565518 0.000000 2.734219 1.787715 3.306306 3.494342 3.376244 3.138470 4.589576 5.381805 3.121867 3.927260 2.939326 2.942601 4.322300 4.558088 4.306724 2.870423 3.572877 3.282972 0.000000 3.048453 2.220722 3.611554 3.882330 3.101891 3.023642 4.366437 5.142843 2.587468 3.837939 3.145393 2.973912 3.624413 3.924519 3.768598 1.930060 2.613038 2.396562 0.973470 0.000000 2.999386 2.190159 3.751381 2.603553 3.144222 3.082936 3.830934 4.601252 3.046728 3.087578 2.045332 2.265322 4.089119 4.374082 3.858752 3.101778 3.956605 3.320695 0.971280 1.530224 0.000000 H14O7 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 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.3166,-.092,.023;-2.7067,.1707,.7492;-4.1385,.3881,.1512;-.4436,-2.6887,.3674;-1.11,-.3482,-1.6278;-2.022,-.2291,-1.2977;2.6791,-1.4245,.0711;3.0319,-1.9299,-.6668;-.6688,.4979,-1.4328;1.7334,-1.6814,.1558;-.0085,-1.8363,.2693;-.4378,-1.3798,-.5103;2.7465,1.2758,.0495;3.1689,1.5572,.8662;2.8019,.2906,.0401;.184,1.9077,-.4293;.0982,2.8186,-.7258;1.1495,1.7505,-.2735;-1.1903,.4768,1.6451;-.7251,1.1175,1.0787;-.7146,-.356,1.4914; 1.6432198 0.8197004 0.6977778 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= 238 RedAO= T EigKep= 2.82D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.322337154142 -535.322337154 1 5.336111890598e+02 -2.034403177817e+03 5.814881802919e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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. PT25S Mon Apr 24 11:43:46 2023 -19.14034 -19.13863 -19.13373 -19.13272 -19.11962 -19.11454 -19.11417 -1.03716 -1.02995 -1.02481 -1.01257 -1.01142 -1.00286 -0.99508 -0.55820 -0.55358 -0.54724 -0.54308 -0.54032 -0.52399 -0.52070 -0.44551 -0.43685 -0.40715 -0.40286 -0.39164 -0.38628 -0.36595 -0.33905 -0.33721 -0.33139 -0.32826 -0.31922 -0.31258 -0.30812 -0.00430 0.02601 0.02946 0.04957 0.05667 0.08105 0.09461 0.11412 0.11798 0.12059 0.12556 0.13486 0.14365 0.15345 0.16615 0.17470 0.18275 0.18910 0.19310 0.19802 0.20135 0.21954 0.22092 0.22597 0.23129 0.23947 0.24537 0.25102 0.26053 0.26387 0.27516 0.28135 0.28511 0.29788 0.31370 0.32544 0.33369 0.35702 0.38524 0.42215 0.43672 0.48108 0.49269 0.50036 0.50391 0.53259 0.54753 0.55037 0.56337 0.56840 0.57991 0.59389 0.61344 0.62480 0.62996 0.63639 0.91986 0.92825 0.93840 0.96484 0.97228 0.97565 0.99210 1.00383 1.01385 1.01630 1.02238 1.03267 1.04806 1.05848 1.05962 1.07265 1.08248 1.08909 1.09279 1.11271 1.14014 1.19465 1.23014 1.23908 1.25611 1.27348 1.28725 1.29838 1.31131 1.32551 1.33576 1.34770 1.37051 1.38698 1.38827 1.40850 1.43245 1.45354 1.47685 1.48046 1.49044 1.54508 1.55381 1.58094 1.59437 1.60528 1.63643 1.66337 1.69687 1.70514 1.74502 1.75173 1.75701 1.79982 1.80926 1.84132 2.00805 2.01499 2.02288 2.03433 2.03772 2.15344 2.19130 2.25204 2.28331 2.29524 2.30702 2.33804 2.37235 2.43011 2.46547 2.48419 2.48706 2.49809 2.52800 2.64327 2.66533 2.67335 2.69404 2.70137 2.73834 2.76137 2.77914 2.81282 3.07292 3.08328 3.09011 3.10162 3.11224 3.11742 3.12918 3.13469 3.14049 3.15475 3.16569 3.17033 3.19909 3.22315 3.28493 3.29301 3.30856 3.31297 3.32571 3.33963 3.37060 3.66623 3.68211 3.69853 3.70330 3.72296 3.73495 3.78434 3.87867 3.88481 3.89955 3.91067 3.92214 3.92747 3.93214 4.96330 4.97490 4.97887 4.99445 5.02310 5.05015 5.06193 5.35492 5.37224 5.38182 5.40917 5.42517 5.44902 5.46563 5.63746 5.64709 5.65139 5.66082 5.66377 5.67660 5.69539 49.85920 49.86315 49.88278 49.90698 49.91327 49.91970 49.97417 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.664998 0.356247 0.285832 0.289765 -0.614656 0.342420 -0.679452 0.271203 0.328864 0.411122 -0.738702 0.394650 -0.682519 0.268533 0.418107 -0.764083 0.296452 0.436300 -0.601939 0.338902 0.307951 -0.00000 0.7024 0.6583 -0.0880 0.9667 -41.8787 -33.5052 -54.6658 -3.2585 -0.1272 0.0255 1.4712 9.8447 -11.3159 -3.2585 -0.1272 0.0255 -22.6896 0.2795 -0.0133 3.1532 13.9220 4.9758 14.6573 1.2481 -5.8496 19.4059 -995.0523 -355.0399 -328.3234 -82.8980 -5.8381 3.6274 -14.1619 6.1618 -15.4682 -267.7374 -242.2004 -123.5033 57.6076 -6.4096 4.5192 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF44 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3223372 RMSD=2.256e-09 Dipole=0.0796692,-0.3205342,-0.1885821 Quadrupole=-7.5695176,-0.4753533,8.0448709,-2.5299454,-0.4898255,-0.9435136 PG=C01 [X(H14O7)] 0 -0.9904847142 3.1037784713 -0.6967790322 0 -0.0898990737 2.7155692824 -0.7776464899 0 -1.0600604183 3.804968449 -1.3493567491 0 -0.1022456633 1.0953793294 2.5115087094 0 -1.9229003677 0.5913445293 -0.0053052702 0 -1.8695684332 1.5151070517 -0.3193981369 0 0.6971802659 -2.1504963308 1.9995624753 0 0.0459046495 -2.606228921 2.5403891491 0 -1.5089641996 0.0691383551 -0.7155891746 0 0.4648684049 -1.1953232818 2.0319819584 0 0.0330233832 0.4843912467 1.7807585222 0 -0.7815497996 0.5390016885 1.2028883271 0 1.006918061 -2.78135159 -0.6086774886 0 1.9392857468 -2.9712508635 -0.7474885387 0 0.9015767576 -2.6306825436 0.3608678161 0 -0.1412632706 -0.69425029 -1.8418055084 0 -0.3431825889 -0.8985393182 -2.7596595895 0 0.2774167568 -1.5053207762 -1.4567702064 0 1.2478840781 1.5336112677 -0.681534603 0 0.9242459691 0.7901433571 -1.2201972386 0 1.1491219599 1.217953782 0.2316963564 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9905,3.1038,-.6968;-.0899,2.7156,-.7776;-1.0601,3.805,-1.3494;-.1022,1.0954,2.5115;-1.9229,.5913,-.0053;-1.8696,1.5151,-.3194;.6972,-2.1505,1.9996;.0459,-2.6062,2.5404;-1.509,.0691,-.7156;.4649,-1.1953,2.032;.033,.4844,1.7808;-.7815,.539,1.2029;1.0069,-2.7814,-.6087;1.9393,-2.9713,-.7475;.9016,-2.6307,.3609;-.1413,-.6943,-1.8418;-.3432,-.8985,-2.7597;.2774,-1.5053,-1.4568;1.2479,1.5336,-.6815;.9242,.7901,-1.2202;1.1491,1.218,.2317; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF44 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 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 245 A 238 A 238 364 245 35 35 383.9990376579 21 21 21 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) -0.0175663472 0.000000 0.984023 0.000000 0.960399 1.566798 0.000000 3.887897 3.666566 4.813062 0.000000 2.767645 2.910109 3.588641 3.146933 0.000000 1.854476 2.195068 2.638102 3.363575 0.977157 0.000000 6.142139 5.657825 7.054836 3.381846 4.289756 5.040082 0.000000 6.645114 6.272905 7.580022 3.704684 4.536654 5.369621 0.961429 0.000000 3.078671 3.003530 3.815705 3.666904 0.973933 1.542021 4.143175 4.491837 0.000000 5.295891 4.847356 6.225896 2.408087 3.611670 4.280773 0.983552 1.557133 3.611651 0.000000 3.747926 3.396866 4.692407 0.962081 2.650868 3.015442 2.726098 3.182631 2.963429 1.752440 0.000000 3.198511 3.022970 4.154282 1.575912 1.662875 2.110432 3.170920 3.516542 2.104866 2.291034 1.000223 0.000000 6.215475 5.607825 6.942666 5.098514 4.508101 5.178553 2.701265 3.297095 3.803470 3.127681 4.162085 4.183914 0.000000 6.744784 6.038081 7.434748 5.596999 5.306543 5.900681 3.124540 3.811597 4.597327 3.612933 4.686932 4.850648 0.961582 0.000000 6.130461 5.555326 6.941937 4.417743 4.300373 5.032850 1.719790 2.341599 3.776043 2.245794 3.531878 3.686301 0.986821 1.556046 0.000000 4.056758 3.572386 4.618405 4.706978 2.863515 3.191555 4.192821 4.784801 1.929179 3.952809 3.813468 3.346795 2.682334 3.272758 3.112725 0.000000 4.548959 4.129686 4.962444 5.640831 3.507382 3.756384 5.029905 5.581945 2.544341 4.868352 4.761242 4.237980 3.161404 3.681661 3.779873 0.961749 0.000000 4.840347 4.290926 5.477185 4.759729 3.368108 3.876357 3.541001 4.152455 2.493878 3.507510 3.807923 3.517733 1.696964 2.326766 2.227066 0.990646 1.565518 0.000000 2.734219 1.787715 3.306306 3.494342 3.376244 3.138470 4.589576 5.381805 3.121867 3.927260 2.939326 2.942601 4.322300 4.558088 4.306724 2.870423 3.572877 3.282972 0.000000 3.048453 2.220722 3.611554 3.882330 3.101891 3.023642 4.366437 5.142843 2.587468 3.837939 3.145393 2.973912 3.624413 3.924519 3.768598 1.930060 2.613038 2.396562 0.973470 0.000000 2.999386 2.190159 3.751381 2.603553 3.144222 3.082936 3.830934 4.601252 3.046728 3.087578 2.045332 2.265322 4.089119 4.374082 3.858752 3.101778 3.956605 3.320695 0.971280 1.530224 0.000000 H14O7 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 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.3166,-.092,.023;-2.7067,.1707,.7492;-4.1385,.3881,.1512;-.4436,-2.6887,.3674;-1.11,-.3482,-1.6278;-2.022,-.2291,-1.2977;2.6791,-1.4245,.0711;3.0319,-1.9299,-.6668;-.6688,.4979,-1.4328;1.7334,-1.6814,.1558;-.0085,-1.8363,.2693;-.4378,-1.3798,-.5103;2.7465,1.2758,.0495;3.1689,1.5572,.8662;2.8019,.2906,.0401;.184,1.9077,-.4293;.0982,2.8186,-.7258;1.1495,1.7505,-.2735;-1.1903,.4768,1.6451;-.7251,1.1175,1.0787;-.7146,-.356,1.4914; 1.6432198 0.8197004 0.6977778 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= 238 RedAO= T EigKep= 2.82D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.322337154142 -535.322337154 1 5.336111890598e+02 -2.034403177817e+03 5.814881802919e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.4362 166.73 0.0462 0.000 35 36 0.69255 -535.049063267 2 Singlet-A 7.5786 163.60 0.0303 0.000 33 36 0.17768 34 36 0.66541 34 38 -0.11509 3 Singlet-A 7.7485 160.01 0.0240 0.000 33 36 0.63659 33 38 -0.19054 34 36 -0.14097 34 38 0.13669 4 Singlet-A 7.8398 158.15 0.0301 0.000 31 37 -0.11116 32 36 0.65641 32 38 0.14446 5 Singlet-A 7.9149 156.65 0.0664 0.000 31 36 0.64767 31 37 0.10007 31 38 0.13822 32 36 -0.10136 32 37 -0.14320 6 Singlet-A 8.0689 153.66 0.0095 0.000 29 36 0.50741 30 36 -0.40393 30 37 -0.18667 7 Singlet-A 8.0949 153.16 0.1277 0.000 29 36 0.40555 29 37 -0.18949 30 36 0.50042 8 Singlet-A 8.3026 149.33 0.0227 0.000 33 36 -0.19990 33 38 -0.23850 33 39 0.19622 34 36 0.15568 34 38 0.37594 34 39 -0.22543 35 38 -0.32432 35 39 0.12389 9 Singlet-A 8.3369 148.72 0.0028 0.000 34 37 0.14571 35 37 0.67509 10 Singlet-A 8.4389 146.92 0.0172 0.000 33 37 0.14879 33 38 -0.10341 34 37 0.42818 34 38 0.20021 35 38 0.44834 11 Singlet-A 8.4838 146.14 0.0363 0.000 30 36 0.14120 33 37 0.16828 34 37 0.45446 34 38 -0.26350 35 37 -0.10106 35 38 -0.37849 12 Singlet-A 8.6508 143.32 0.0067 0.000 33 38 0.52103 33 39 -0.12286 34 38 0.39957 13 Singlet-A 8.7176 142.22 0.0030 0.000 33 37 0.62796 34 37 -0.24650 14 Singlet-A 8.7540 141.63 0.0026 0.000 28 36 0.15112 31 36 0.22135 31 37 -0.22156 31 38 -0.16881 31 40 -0.12076 32 37 0.51594 32 40 0.16983 33 37 0.13228 15 Singlet-A 8.8105 140.72 0.0057 0.000 31 37 -0.37940 31 40 -0.19083 32 36 -0.22444 32 37 -0.17885 32 38 0.42011 32 39 0.13631 16 Singlet-A 8.8396 140.26 0.0104 0.000 28 36 -0.26135 29 36 0.17001 29 37 0.14604 30 37 0.10577 31 37 0.28333 31 38 0.17819 32 37 0.29323 32 38 0.28741 32 39 0.16732 32 40 -0.12574 17 Singlet-A 8.8957 139.38 0.0064 0.000 28 36 -0.17307 29 37 -0.21983 30 36 -0.17965 30 37 0.31216 30 38 -0.19683 30 39 -0.10273 31 37 -0.23764 31 38 0.15504 32 38 -0.15705 34 39 0.10799 35 39 -0.23760 18 Singlet-A 8.9585 138.40 0.0011 0.000 28 36 0.41572 29 36 0.17056 29 37 0.23819 30 37 0.33571 31 38 0.17610 32 40 -0.13657 35 39 0.14820 19 Singlet-A 8.9902 137.91 0.0071 0.000 29 37 -0.30568 31 38 0.11359 32 37 0.12242 35 39 0.56743 20 Singlet-A 9.0118 137.58 0.0039 0.000 28 36 -0.37430 29 37 0.37500 31 37 -0.20817 31 38 -0.12893 32 37 -0.11711 32 38 -0.18271 35 39 0.23154 PT1504.700S Mon Apr 24 11:46:55 2023 -19.14034 -19.13863 -19.13373 -19.13272 -19.11962 -19.11454 -19.11417 -1.03716 -1.02995 -1.02481 -1.01257 -1.01142 -1.00286 -0.99508 -0.55820 -0.55358 -0.54724 -0.54308 -0.54032 -0.52399 -0.52070 -0.44551 -0.43685 -0.40715 -0.40286 -0.39164 -0.38628 -0.36595 -0.33905 -0.33721 -0.33139 -0.32826 -0.31922 -0.31258 -0.30812 -0.00430 0.02601 0.02946 0.04957 0.05667 0.08105 0.09461 0.11412 0.11798 0.12059 0.12556 0.13486 0.14365 0.15345 0.16615 0.17470 0.18275 0.18910 0.19310 0.19802 0.20135 0.21954 0.22092 0.22597 0.23129 0.23947 0.24537 0.25102 0.26053 0.26387 0.27516 0.28135 0.28511 0.29788 0.31370 0.32544 0.33369 0.35702 0.38524 0.42215 0.43672 0.48108 0.49269 0.50036 0.50391 0.53259 0.54753 0.55037 0.56337 0.56840 0.57991 0.59389 0.61344 0.62480 0.62996 0.63639 0.91986 0.92825 0.93840 0.96484 0.97228 0.97565 0.99210 1.00383 1.01385 1.01630 1.02238 1.03267 1.04806 1.05848 1.05962 1.07265 1.08248 1.08909 1.09279 1.11271 1.14014 1.19465 1.23014 1.23908 1.25611 1.27348 1.28725 1.29838 1.31131 1.32551 1.33576 1.34770 1.37051 1.38698 1.38827 1.40850 1.43245 1.45354 1.47685 1.48046 1.49044 1.54508 1.55381 1.58094 1.59437 1.60528 1.63643 1.66337 1.69687 1.70514 1.74502 1.75173 1.75701 1.79982 1.80926 1.84132 2.00805 2.01499 2.02288 2.03433 2.03772 2.15344 2.19130 2.25204 2.28331 2.29524 2.30702 2.33804 2.37235 2.43011 2.46547 2.48419 2.48706 2.49809 2.52800 2.64327 2.66533 2.67335 2.69404 2.70137 2.73834 2.76137 2.77914 2.81282 3.07292 3.08328 3.09011 3.10162 3.11224 3.11742 3.12918 3.13469 3.14049 3.15475 3.16569 3.17033 3.19909 3.22315 3.28493 3.29301 3.30856 3.31297 3.32571 3.33963 3.37060 3.66623 3.68211 3.69853 3.70330 3.72296 3.73495 3.78434 3.87867 3.88481 3.89955 3.91067 3.92214 3.92747 3.93214 4.96330 4.97490 4.97887 4.99445 5.02310 5.05015 5.06193 5.35492 5.37224 5.38182 5.40917 5.42517 5.44902 5.46563 5.63746 5.64709 5.65139 5.66082 5.66377 5.67660 5.69539 49.85920 49.86315 49.88278 49.90698 49.91327 49.91970 49.97417 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.664998 0.356247 0.285832 0.289765 -0.614656 0.342420 -0.679452 0.271203 0.328864 0.411122 -0.738702 0.394650 -0.682519 0.268533 0.418107 -0.764083 0.296452 0.436300 -0.601939 0.338902 0.307951 -0.00000 0.7024 0.6583 -0.0880 0.9667 -41.8787 -33.5052 -54.6658 -3.2585 -0.1272 0.0255 1.4712 9.8447 -11.3159 -3.2585 -0.1272 0.0255 -22.6896 0.2795 -0.0133 3.1532 13.9220 4.9758 14.6573 1.2481 -5.8496 19.4059 -995.0523 -355.0399 -328.3234 -82.8980 -5.8381 3.6274 -14.1619 6.1618 -15.4682 -267.7374 -242.2004 -123.5033 57.6076 -6.4096 4.5192 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF44gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3223372 RMSD=2.256e-09 PG=C01 [X(H14O7)] 0 -0.9904847142 3.1037784713 -0.6967790322 0 -0.0898990737 2.7155692824 -0.7776464899 0 -1.0600604183 3.804968449 -1.3493567491 0 -0.1022456633 1.0953793294 2.5115087094 0 -1.9229003677 0.5913445293 -0.0053052702 0 -1.8695684332 1.5151070517 -0.3193981369 0 0.6971802659 -2.1504963308 1.9995624753 0 0.0459046495 -2.606228921 2.5403891491 0 -1.5089641996 0.0691383551 -0.7155891746 0 0.4648684049 -1.1953232818 2.0319819584 0 0.0330233832 0.4843912467 1.7807585222 0 -0.7815497996 0.5390016885 1.2028883271 0 1.006918061 -2.78135159 -0.6086774886 0 1.9392857468 -2.9712508635 -0.7474885387 0 0.9015767576 -2.6306825436 0.3608678161 0 -0.1412632706 -0.69425029 -1.8418055084 0 -0.3431825889 -0.8985393182 -2.7596595895 0 0.2774167568 -1.5053207762 -1.4567702064 0 1.2478840781 1.5336112677 -0.681534603 0 0.9242459691 0.7901433571 -1.2201972386 0 1.1491219599 1.217953782 0.2316963564 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9905,3.1038,-.6968;-.0899,2.7156,-.7776;-1.0601,3.805,-1.3494;-.1022,1.0954,2.5115;-1.9229,.5913,-.0053;-1.8696,1.5151,-.3194;.6972,-2.1505,1.9996;.0459,-2.6062,2.5404;-1.509,.0691,-.7156;.4649,-1.1953,2.032;.033,.4844,1.7808;-.7815,.539,1.2029;1.0069,-2.7814,-.6087;1.9393,-2.9713,-.7475;.9016,-2.6307,.3609;-.1413,-.6943,-1.8418;-.3432,-.8985,-2.7597;.2774,-1.5053,-1.4568;1.2479,1.5336,-.6815;.9242,.7901,-1.2202;1.1491,1.218,.2317; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #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 7H2O-solo/ CONF44 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 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 441 A 399 A 399 560 441 35 35 383.9990376579 21 21 21 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) -0.0175663472 0.000000 0.984023 0.000000 0.960399 1.566798 0.000000 3.887897 3.666566 4.813062 0.000000 2.767645 2.910109 3.588641 3.146933 0.000000 1.854476 2.195068 2.638102 3.363575 0.977157 0.000000 6.142139 5.657825 7.054836 3.381846 4.289756 5.040082 0.000000 6.645114 6.272905 7.580022 3.704684 4.536654 5.369621 0.961429 0.000000 3.078671 3.003530 3.815705 3.666904 0.973933 1.542021 4.143175 4.491837 0.000000 5.295891 4.847356 6.225896 2.408087 3.611670 4.280773 0.983552 1.557133 3.611651 0.000000 3.747926 3.396866 4.692407 0.962081 2.650868 3.015442 2.726098 3.182631 2.963429 1.752440 0.000000 3.198511 3.022970 4.154282 1.575912 1.662875 2.110432 3.170920 3.516542 2.104866 2.291034 1.000223 0.000000 6.215475 5.607825 6.942666 5.098514 4.508101 5.178553 2.701265 3.297095 3.803470 3.127681 4.162085 4.183914 0.000000 6.744784 6.038081 7.434748 5.596999 5.306543 5.900681 3.124540 3.811597 4.597327 3.612933 4.686932 4.850648 0.961582 0.000000 6.130461 5.555326 6.941937 4.417743 4.300373 5.032850 1.719790 2.341599 3.776043 2.245794 3.531878 3.686301 0.986821 1.556046 0.000000 4.056758 3.572386 4.618405 4.706978 2.863515 3.191555 4.192821 4.784801 1.929179 3.952809 3.813468 3.346795 2.682334 3.272758 3.112725 0.000000 4.548959 4.129686 4.962444 5.640831 3.507382 3.756384 5.029905 5.581945 2.544341 4.868352 4.761242 4.237980 3.161404 3.681661 3.779873 0.961749 0.000000 4.840347 4.290926 5.477185 4.759729 3.368108 3.876357 3.541001 4.152455 2.493878 3.507510 3.807923 3.517733 1.696964 2.326766 2.227066 0.990646 1.565518 0.000000 2.734219 1.787715 3.306306 3.494342 3.376244 3.138470 4.589576 5.381805 3.121867 3.927260 2.939326 2.942601 4.322300 4.558088 4.306724 2.870423 3.572877 3.282972 0.000000 3.048453 2.220722 3.611554 3.882330 3.101891 3.023642 4.366437 5.142843 2.587468 3.837939 3.145393 2.973912 3.624413 3.924519 3.768598 1.930060 2.613038 2.396562 0.973470 0.000000 2.999386 2.190159 3.751381 2.603553 3.144222 3.082936 3.830934 4.601252 3.046728 3.087578 2.045332 2.265322 4.089119 4.374082 3.858752 3.101778 3.956605 3.320695 0.971280 1.530224 0.000000 H14O7 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 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.3166,-.092,.023;-2.7067,.1707,.7492;-4.1385,.3881,.1512;-.4436,-2.6887,.3674;-1.11,-.3482,-1.6278;-2.022,-.2291,-1.2977;2.6791,-1.4245,.0711;3.0319,-1.9299,-.6668;-.6688,.4979,-1.4328;1.7334,-1.6814,.1558;-.0085,-1.8363,.2693;-.4378,-1.3798,-.5103;2.7465,1.2758,.0495;3.1689,1.5572,.8662;2.8019,.2906,.0401;.184,1.9077,-.4293;.0982,2.8186,-.7258;1.1495,1.7505,-.2735;-1.1903,.4768,1.6451;-.7251,1.1175,1.0787;-.7146,-.356,1.4914; 1.6432198 0.8197004 0.6977778 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= 399 RedAO= T EigKep= 1.81D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 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= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.328039411807 -535.344278745371 -0.016239333564 -535.344389308684 -0.000110563313 -535.344451646828 -0.000062338144 -535.344465713848 -0.000014067019 -535.344465926518 -0.000000212670 -535.344465975052 -0.000000048534 -535.344465979498 -0.000000004446 -535.344465979532 -0.000000000034 -535.344465980 9 5.335509186823e+02 -2.034486213779e+03 5.816093578066e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223874 LenY= 11324028952 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. PT501.900S Mon Apr 24 11:47:58 2023 -19.13841 -19.13670 -19.13303 -19.13191 -19.11833 -19.11382 -19.11336 -1.03480 -1.02735 -1.02256 -1.00994 -1.00922 -1.00052 -0.99260 -0.55560 -0.55092 -0.54488 -0.54095 -0.53768 -0.52170 -0.51855 -0.44454 -0.43605 -0.40640 -0.40214 -0.39155 -0.38603 -0.36594 -0.33790 -0.33604 -0.33110 -0.32803 -0.31849 -0.31225 -0.30779 -0.00462 0.02525 0.02885 0.04898 0.05579 0.08000 0.09425 0.11403 0.11770 0.12032 0.12539 0.13425 0.14302 0.15256 0.16451 0.17338 0.18029 0.18610 0.18974 0.19562 0.19831 0.21582 0.21912 0.22326 0.22882 0.23661 0.24079 0.24767 0.25831 0.26136 0.27335 0.27987 0.28340 0.29438 0.30414 0.31985 0.32611 0.35044 0.36769 0.41017 0.42333 0.46200 0.46559 0.47406 0.48224 0.49948 0.50905 0.51724 0.52916 0.53234 0.54083 0.55149 0.56344 0.57857 0.59195 0.59261 0.59563 0.60017 0.61629 0.62872 0.63582 0.66617 0.69468 0.71512 0.72289 0.74248 0.75255 0.77116 0.77528 0.78897 0.80893 0.81256 0.82172 0.83097 0.84478 0.84922 0.85706 0.86452 0.86815 0.87213 0.89535 0.90294 0.92272 0.92543 0.92702 0.93760 0.95215 0.95696 0.97629 0.98794 1.00265 1.00804 1.01666 1.02675 1.03782 1.03938 1.05947 1.06336 1.07824 1.09485 1.09890 1.10359 1.11362 1.11890 1.13150 1.14098 1.15089 1.17485 1.18135 1.18868 1.21345 1.21984 1.22707 1.23726 1.24010 1.27008 1.27232 1.28175 1.29880 1.30614 1.32926 1.33796 1.35111 1.36572 1.39133 1.40565 1.40942 1.44166 1.45361 1.46866 1.50448 1.52462 1.53054 1.53790 1.55042 1.56156 1.56552 1.57517 1.58677 1.60989 1.62034 1.68869 1.72573 1.73028 1.76925 1.78317 1.79735 1.83068 1.88498 1.94975 1.96939 1.98053 2.00486 2.02416 2.09410 2.13716 2.18565 2.19508 2.21557 2.23828 2.30986 2.67541 2.69147 2.70735 2.71382 2.72381 2.73711 2.76118 2.78869 2.83013 2.84908 2.86429 2.88953 2.92121 2.92817 3.08484 3.10112 3.11228 3.14380 3.15866 3.17272 3.18512 3.22538 3.22685 3.26846 3.27401 3.28681 3.31273 3.32600 3.32753 3.34669 3.36407 3.38444 3.40024 3.41234 3.42569 3.42686 3.44392 3.44620 3.45673 3.47664 3.48262 3.48702 3.51291 3.52142 3.54433 3.55908 3.56597 3.59448 3.60164 3.75958 3.78475 3.80279 3.82762 3.86375 3.89651 3.92718 3.99109 3.99390 4.01532 4.02233 4.07384 4.11138 4.13117 4.14343 4.15967 4.18508 4.20913 4.23310 4.26358 4.26762 4.28995 4.31666 4.32535 4.34564 4.36296 4.37879 4.41575 4.62619 4.62958 4.63986 4.64852 4.64898 4.70150 4.73047 4.80715 4.81539 4.83746 4.84678 4.86772 4.88667 4.89027 5.02881 5.04598 5.07754 5.08256 5.10518 5.11392 5.11525 5.14421 5.15930 5.16456 5.17761 5.19508 5.23544 5.24020 5.25143 5.26662 5.28110 5.28306 5.29121 5.30957 5.32114 5.33637 5.34272 5.37877 5.38819 5.39401 5.40313 5.41558 5.44291 5.45104 5.45855 5.47178 5.47979 5.50224 5.51289 5.51673 5.55690 5.57912 5.58293 5.58910 5.59717 5.60162 5.61212 5.61920 5.65000 5.69629 5.72134 5.72758 5.75672 5.76449 5.77663 5.79429 5.80641 5.83193 5.87567 5.89556 6.90596 6.92606 6.95242 6.96169 6.96896 7.00117 7.00977 7.01939 7.02772 7.04185 7.07415 7.07477 7.08671 7.14525 14.34137 14.35501 14.36343 14.37218 14.37611 14.38452 14.39562 14.40301 14.40728 14.40965 14.41925 14.42112 14.42773 14.43630 14.44121 14.44696 14.45795 14.46383 14.47362 14.49448 14.50791 14.65120 14.65877 14.66649 14.67140 14.67534 14.70229 14.70701 15.03123 15.04855 15.05766 15.05847 15.07840 15.08943 15.10360 49.99367 50.00030 50.01003 50.01286 50.02091 50.04121 50.08136 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.658646 0.404793 0.236046 0.241365 -0.629058 0.334914 -0.697688 0.235116 0.313430 0.454416 -0.727917 0.466477 -0.701360 0.232325 0.469239 -0.708041 0.245687 0.478552 -0.603072 0.322317 0.291102 -0.00000 0.7253 0.5963 -0.0903 0.9433 -41.5128 -33.6232 -53.8246 -2.9436 -0.0704 0.0113 1.4741 9.3637 -10.8377 -2.9436 -0.0704 0.0113 -21.3212 0.7013 0.1029 3.1144 12.9705 4.4784 13.9628 1.0033 -5.6335 18.2632 -991.2681 -357.7034 -322.0539 -78.7313 -3.5589 4.7644 -14.5816 5.1991 -13.7094 -265.7543 -240.3081 -122.6086 55.9402 -6.2881 4.3849 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF44 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.344466 RMSD=9.988e-09 Dipole=0.0787134,-0.3240751,-0.1628332 Quadrupole=-7.2173401,-0.3864551,7.6037952,-2.4858074,-0.4772316,-0.8074745 PG=C01 [X(H14O7)] 0 -0.9904847142 3.1037784713 -0.6967790322 0 -0.0898990737 2.7155692824 -0.7776464899 0 -1.0600604183 3.804968449 -1.3493567491 0 -0.1022456633 1.0953793294 2.5115087094 0 -1.9229003677 0.5913445293 -0.0053052702 0 -1.8695684332 1.5151070517 -0.3193981369 0 0.6971802659 -2.1504963308 1.9995624753 0 0.0459046495 -2.606228921 2.5403891491 0 -1.5089641996 0.0691383551 -0.7155891746 0 0.4648684049 -1.1953232818 2.0319819584 0 0.0330233832 0.4843912467 1.7807585222 0 -0.7815497996 0.5390016885 1.2028883271 0 1.006918061 -2.78135159 -0.6086774886 0 1.9392857468 -2.9712508635 -0.7474885387 0 0.9015767576 -2.6306825436 0.3608678161 0 -0.1412632706 -0.69425029 -1.8418055084 0 -0.3431825889 -0.8985393182 -2.7596595895 0 0.2774167568 -1.5053207762 -1.4567702064 0 1.2478840781 1.5336112677 -0.681534603 0 0.9242459691 0.7901433571 -1.2201972386 0 1.1491219599 1.217953782 0.2316963564