Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF134 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2876,1.9683,1.3543;.9626,1.485,1.9721;.6926,2.0595,.4026;1.5087,.6899,3.7249;2.1252,-.203,-1.7021;1.4086,-.449,-2.3291;-1.7334,.4643,1.0403;-.5349,1.3692,1.2548;1.9707,-.7581,-.9311;-2.5393,.9912,1.0762;1.914,.7609,2.8533;1.9232,-.1623,2.4968;1.8191,-1.6909,1.7721;2.5573,-1.7526,1.1565;1.0414,-1.5973,1.207;1.1807,2.1749,-.984;1.5769,1.2983,-1.2364;.3889,2.2455,-1.5302;.0255,-.7257,-3.3683;-.6709,-.4242,-2.7689;-.0872,-1.6812,-3.3993;-1.742,-.5027,-.0418;-.5325,-1.2219,.0152;-2.8133,-1.3914,.0695;-1.8221,.1277,-1.3091; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071848/Gau-22395.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071848/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF13 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF134 water 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 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 -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 R22 R23 R24 1 1 1 2 3 4 5 5 5 6 7 7 7 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 17 19 8 10 22 12 13 14 15 17 18 20 21 23 24 25 1.0348 1.0383 1.0224 1.4853 1.4745 0.9639 0.9834 0.9626 1.6648 1.7521 1.517 0.9635 1.4513 0.9897 1.6949 0.9632 0.9658 0.9945 0.9645 0.967 0.9627 1.4083 1.3964 1.4177 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 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 2 2 3 6 6 9 8 8 10 2 2 4 12 12 14 3 3 17 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 17 17 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 109.5008 108.0033 106.0252 104.4406 99.4379 104.0742 109.2307 120.4999 112.7803 107.6379 104.2963 105.1252 106.4971 102.2505 104.4388 107.5459 105.459 104.3486 98.7184 105.5617 104.1847 107.7616 111.6636 111.7546 109.3072 108.166 108.1111 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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 5 1 11 5 1 1 5 1 11 5 2 3 6 8 12 17 2 3 6 8 12 17 11 16 19 7 13 16 11 16 19 7 13 16 5 13 7 5 7 4 5 13 7 5 7 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.5215 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 180.9143 174.8156 177.4707 174.5971 181.3001 181.2941 176.2738 175.5586 181.0357 177.7136 184.2429 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 9 17 17 8 8 8 10 10 10 2 2 4 4 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 22 22 22 22 22 22 13 13 13 13 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 20 21 20 21 23 24 25 23 24 25 14 15 14 15 138.8075 -88.7695 -104.5024 27.9206 -179.7993 -68.7234 -65.1331 45.9427 44.7177 155.0797 -71.36 39.002 108.3533 -2.2322 1.2476 -109.3379 61.2597 -45.9104 -44.7825 -151.9526 49.3592 169.4124 -69.3463 -179.1898 -59.1365 62.1048 95.4755 -13.0988 -152.4132 99.0124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 337 A 326 A 508 337 798.8551574998 25 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= 326 RedAO= T EigKep= 2.03D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 37 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00229 0.00280 0.00297 0.00594 0.00716 0.00925 0.01015 0.01624 0.02333 0.02546 0.02638 0.02838 0.03009 0.03310 0.03364 0.03954 0.04162 0.04419 0.04979 0.05405 0.05828 0.06571 0.06661 0.07013 0.07043 0.07586 0.07660 0.08444 0.08758 0.09850 0.10523 0.10602 0.11214 0.11798 0.12119 0.12330 0.12921 0.14422 0.15559 0.15895 0.16665 0.17055 0.22717 0.24138 0.24978 0.25722 0.34851 0.36374 0.41296 0.41419 0.43536 0.43993 0.44618 0.48137 0.50160 0.50710 0.52693 0.53976 0.54459 0.54582 0.54638 0.54783 0.54847 0.55155 0.72013 1.58511 2.11957 2.85665 -9.99666725e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.93906 1.94201 1.93260 2.89514 2.88977 1.82519 1.85909 1.82553 3.27864 3.37715 2.91457 1.82388 2.73448 1.86866 3.26164 1.82500 1.83874 1.87168 1.82644 1.83982 1.82435 2.69237 2.66385 2.71351 1.88548 1.88152 1.87667 1.82961 1.69638 1.84362 1.90667 2.02940 1.95334 1.94016 1.79800 1.84889 1.98320 1.86662 1.83866 1.83844 1.89156 1.83520 1.70660 1.95306 1.83258 1.88828 1.95937 1.94868 1.90798 1.87422 1.88326 3.08384 3.11352 3.03241 3.12629 3.01635 3.11720 3.16055 3.15654 2.98142 3.13748 3.07958 3.19620 2.40085 -1.65058 -1.85843 0.37333 2.93404 -1.37879 -1.34491 0.62544 0.83557 2.79176 -1.18318 0.77300 1.81343 -0.16697 -0.05894 -2.03933 0.96470 -0.94448 -0.89160 -2.80078 1.12122 -3.05505 -0.93753 -2.95407 -0.84714 1.27037 1.97399 -0.02406 -2.29213 1.99300 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00000 0.00003 -0.00001 -0.00004 -0.00001 -0.00002 -0.00000 0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00004 -0.00005 -0.00006 0.00009 0.00003 -0.00001 0.00001 0.00000 -0.00023 -0.00011 0.00015 -0.00000 -0.00001 -0.00002 0.00019 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00005 -0.00004 -0.00005 0.00006 0.00014 0.00005 -0.00007 0.00032 -0.00026 0.00018 0.00008 -0.00009 -0.00024 -0.00004 -0.00010 -0.00016 -0.00014 -0.00006 -0.00009 -0.00008 -0.00003 0.00016 -0.00025 0.00007 -0.00002 -0.00001 0.00005 0.00002 -0.00004 -0.00001 0.00005 -0.00029 0.00027 -0.00022 0.00017 0.00020 0.00006 -0.00001 0.00038 -0.00002 -0.00001 0.00012 0.00029 0.00038 0.00038 0.00047 -0.00018 -0.00043 -0.00002 -0.00027 0.00007 -0.00008 -0.00006 -0.00021 -0.00020 -0.00003 -0.00016 0.00000 -0.00009 -0.00020 0.00001 -0.00011 -0.00060 -0.00059 -0.00057 -0.00036 -0.00035 -0.00034 -0.00024 -0.00001 -0.00053 -0.00029 -0.00003 0.00011 0.00007 0.00015 -0.00025 -0.00000 0.00000 -0.00001 0.00011 -0.00018 -0.00031 0.00001 -0.00001 -0.00001 0.00008 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00004 0.00002 -0.00003 -0.00007 0.00003 0.00007 -0.00002 -0.00007 0.00014 0.00006 0.00000 0.00017 0.00009 0.00006 -0.00017 0.00001 0.00006 0.00006 0.00029 0.00005 -0.00018 0.00006 -0.00003 0.00003 0.00000 -0.00007 -0.00002 0.00003 0.00003 -0.00004 0.00009 -0.00024 0.00023 -0.00025 0.00011 -0.00026 -0.00034 -0.00041 0.00011 -0.00024 -0.00032 0.00004 0.00020 0.00006 0.00022 -0.00013 0.00011 -0.00013 0.00011 0.00008 0.00025 0.00016 0.00033 0.00027 -0.00018 0.00018 -0.00027 -0.00022 -0.00011 -0.00007 0.00004 -0.00012 -0.00013 -0.00014 0.00014 0.00013 0.00012 -0.00018 -0.00010 0.00003 0.00011 -0.00006 0.00006 0.00001 0.00024 -0.00022 -0.00001 0.00001 -0.00001 -0.00011 -0.00029 -0.00015 0.00000 -0.00002 -0.00003 0.00027 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00000 -0.00003 0.00003 0.00006 0.00008 0.00000 0.00030 -0.00033 0.00032 0.00014 -0.00009 -0.00008 0.00005 -0.00004 -0.00033 -0.00013 -0.00001 -0.00003 0.00020 0.00002 -0.00002 -0.00019 0.00004 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00019 0.00003 0.00000 -0.00008 0.00031 -0.00020 -0.00035 -0.00004 0.00009 -0.00024 -0.00020 0.00033 0.00058 0.00044 0.00069 -0.00031 -0.00032 -0.00015 -0.00016 0.00015 0.00017 0.00011 0.00012 0.00008 -0.00021 0.00002 -0.00027 -0.00031 -0.00031 -0.00006 -0.00006 -0.00072 -0.00071 -0.00071 -0.00023 -0.00022 -0.00022 -0.00043 -0.00011 -0.00050 -0.00018 1.93900 1.94206 1.93261 2.89538 2.88955 1.82519 1.85909 1.82551 3.27853 3.37686 2.91442 1.82388 2.73446 1.86863 3.26191 1.82499 1.83872 1.87169 1.82643 1.83981 1.82434 2.69235 2.66385 2.71347 1.88551 1.88159 1.87675 1.82961 1.69668 1.84330 1.90699 2.02954 1.95325 1.94008 1.79805 1.84885 1.98287 1.86648 1.83866 1.83841 1.89176 1.83522 1.70658 1.95287 1.83262 1.88829 1.95936 1.94866 1.90798 1.87421 1.88328 3.08385 3.11332 3.03244 3.12629 3.01627 3.11751 3.16035 3.15619 2.98138 3.13757 3.07933 3.19600 2.40118 -1.65000 -1.85798 0.37402 2.93373 -1.37911 -1.34506 0.62529 0.83572 2.79192 -1.18308 0.77312 1.81350 -0.16718 -0.05891 -2.03959 0.96439 -0.94479 -0.89166 -2.80084 1.12050 -3.05576 -0.93824 -2.95429 -0.84736 1.27016 1.97356 -0.02417 -2.29263 1.99282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000013 0.001381 0.000410 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.805275e-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 R22 R23 R24 1 1 1 2 3 4 5 5 5 6 7 7 7 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 17 19 8 10 22 12 13 14 15 17 18 20 21 23 24 25 1.0261 1.0277 1.0227 1.532 1.5292 0.9659 0.9838 0.966 1.735 1.7871 1.5423 0.9652 1.447 0.9889 1.726 0.9657 0.973 0.9905 0.9665 0.9736 0.9654 1.4247 1.4097 1.4359 -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 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 2 2 3 6 6 9 8 8 10 2 2 4 12 12 14 3 3 17 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 17 17 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 108.0302 107.8034 107.5252 104.8287 97.1955 105.6319 109.2443 116.2762 111.9181 111.1628 103.0177 105.9335 113.629 106.9493 105.3477 105.3349 108.3784 105.1494 97.7808 111.9019 104.9993 108.1904 112.2636 111.6509 109.3191 107.3847 107.9029 -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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 5 1 11 5 1 1 5 1 11 2 3 6 8 12 17 2 3 6 8 12 11 16 19 7 13 16 11 16 19 7 13 5 13 7 5 7 4 5 13 7 5 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.6908 -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 = 0.0 178.3915 173.7442 179.1232 172.8243 178.6024 181.0862 180.8563 170.8226 179.7643 176.4468 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 9 17 17 8 8 8 10 10 10 2 2 4 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 22 22 22 22 22 22 13 13 13 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 20 21 20 21 23 24 25 23 24 25 14 15 14 137.5588 -94.5711 -106.4799 21.3902 168.1083 -78.9988 -77.0577 35.8352 47.8749 159.9559 -67.7915 44.2896 103.9016 -9.5665 -3.3768 -116.8449 55.2733 -54.1146 -51.085 -160.4728 64.2411 -175.0412 -53.7163 -169.2555 -48.5378 72.787 113.1015 -1.3786 -131.3294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0247337959 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2876,1.9683,1.3543;.9626,1.485,1.9721;.6926,2.0595,.4026;1.5087,.6899,3.7249;2.1252,-.203,-1.7021;1.4086,-.449,-2.3291;-1.7334,.4643,1.0403;-.5349,1.3692,1.2548;1.9707,-.7581,-.9311;-2.5393,.9912,1.0762;1.914,.7609,2.8533;1.9232,-.1622,2.4968;1.8191,-1.6909,1.7721;2.5573,-1.7526,1.1565;1.0415,-1.5973,1.207;1.1807,2.1749,-.984;1.5769,1.2983,-1.2364;.3889,2.2455,-1.5302;.0255,-.7257,-3.3684;-.6709,-.4242,-2.7689;-.0872,-1.6812,-3.3993;-1.742,-.5027,-.0418;-.5325,-1.2219,.0152;-2.8133,-1.3914,.0695;-1.8221,.1277,-1.3091; 0.000000 1.034828 0.000000 1.038284 1.693000 0.000000 2.957208 2.000662 3.685008 0.000000 4.175270 4.207248 3.406002 5.534433 0.000000 4.546138 4.737049 3.777203 6.161004 0.983405 0.000000 2.538725 3.029576 2.972667 4.215326 4.780695 4.696745 0.000000 1.022445 1.664419 1.646072 3.277004 4.276811 4.464003 1.516971 0.000000 3.935669 3.804846 3.369171 4.897867 0.962559 1.538089 4.370486 3.947353 0.000000 3.003892 3.648210 3.469860 4.846893 5.558977 5.408871 0.963491 2.047518 5.237270 0.000000 2.519936 1.485281 3.030517 0.963863 4.661069 5.345699 4.083946 2.987009 4.078331 4.800316 0.000000 2.918835 1.977732 3.291792 1.551205 4.203971 4.861697 3.985505 3.151121 3.479668 4.823042 0.989652 0.000000 3.988731 3.295461 4.148477 3.094869 3.791807 4.304710 4.219099 3.895226 2.863645 5.164633 2.681317 1.694939 0.000000 4.362971 3.700028 4.310098 3.696242 3.280157 3.894585 4.830953 4.395031 2.385597 5.788750 3.100096 2.174330 0.963183 0.000000 3.647433 3.176838 3.760446 3.433583 3.403213 3.735987 3.460922 3.359627 2.477779 4.420313 3.005474 2.121393 0.965812 1.524606 0.000000 2.511564 3.043395 1.474542 4.948402 2.657477 2.957394 3.939054 2.933410 3.038062 4.414042 4.154780 4.257892 4.790448 4.679938 4.364626 0.000000 2.970292 3.272094 2.011846 4.998908 1.664782 2.067729 4.103281 3.266593 2.115981 4.731269 4.138593 4.023649 4.247955 3.999355 3.826453 0.994518 0.000000 2.899609 3.629617 1.965410 5.593796 3.006566 2.989717 3.779503 3.062360 3.447173 4.115927 4.872961 4.936444 5.333528 5.282530 4.762985 0.964550 1.547538 0.000000 5.443335 5.855423 4.735230 7.383648 2.730990 1.752052 4.893506 5.106497 3.118453 5.411078 6.669759 6.190204 5.529284 5.285691 4.767197 3.928515 3.323979 3.512653 0.000000 4.862543 5.365741 4.252861 6.939891 3.000841 2.125646 4.053295 4.407458 3.235228 4.503286 6.300488 5.875859 5.331559 5.253033 4.485157 3.656517 3.220015 3.128117 0.966992 0.000000 6.004741 6.322955 5.390358 7.676216 3.156042 2.213914 5.198468 5.582713 3.343497 5.760636 7.004624 6.411973 5.511620 5.268201 4.743382 4.723510 4.040488 4.374881 0.962677 1.522515 0.000000 3.489163 3.914256 3.562217 5.116368 4.219159 3.893669 1.451287 2.577242 3.826179 2.029135 4.831635 4.471405 4.169327 4.634825 3.241174 4.074236 3.960478 3.782674 3.773533 2.930989 3.924303 0.000000 3.555778 3.659563 3.524012 4.645836 3.324273 3.140224 2.310085 2.872362 2.715964 3.170293 4.239368 3.648514 2.972682 3.336322 2.009685 3.933466 3.516768 3.906470 3.464963 2.899451 3.473935 1.408292 0.000000 4.749115 5.113794 4.930602 6.031048 5.379546 4.946289 2.356350 3.770527 4.928322 2.601029 5.893192 5.462285 4.944464 5.491374 4.024366 5.457152 5.311638 5.102955 4.507841 3.685383 4.421338 1.396394 2.287706 0.000000 3.864298 4.512577 3.603567 6.062320 3.980522 3.436584 2.375131 3.126051 3.913083 2.636276 5.628982 5.347508 5.104827 5.365925 4.184063 3.648799 3.595642 3.069619 2.895171 1.939300 3.263536 1.417700 2.288686 2.278287 0.000000 BF3H14O7 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 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7054,-.3649,-1.6729;-2.463,-.3109,-.97;-1.2348,.5577,-1.7468;-3.9422,-1.1168,.1094;.0842,2.6491,.5957;1.0497,2.4632,.5807;.0949,-1.9248,-.795;-.9976,-1.0157,-1.3252;-.2834,1.964,1.1633;.4165,-2.4849,-1.51;-3.5285,-.2475,.0628;-3.0365,-.1495,.9158;-2.0479,.0066,2.2837;-1.9959,.9487,2.4775;-1.1759,-.2155,1.9329;-.4846,1.8216,-1.8648;-.3128,2.1554,-.9438;.3869,1.5735,-2.1955;2.7341,2.0254,.3784;2.6119,1.1603,-.0359;3.0556,1.8203,1.2624;1.1662,-1.3887,.0242;.581,-.6077,1.0395;1.929,-2.4042,.6045;2.0362,-.5581,-.7263; 0.6889826 0.5420271 0.4465386 -24.64223 -24.64100 -24.63587 -19.16100 -19.13934 -19.13645 -19.13467 -19.13441 -19.12683 -19.12141 -6.84835 -1.19882 -1.15430 -1.15102 -1.06937 -1.03547 -1.03210 -1.02382 -1.01801 -1.00907 -1.00531 -0.57758 -0.56898 -0.56449 -0.54510 -0.54383 -0.54199 -0.53978 -0.53470 -0.52520 -0.50091 -0.49612 -0.44657 -0.42811 -0.42564 -0.42151 -0.41229 -0.41101 -0.40605 -0.39729 -0.39526 -0.38699 -0.38387 -0.36721 -0.35779 -0.34093 -0.33515 -0.33321 -0.33041 -0.32490 -0.32248 -0.00861 0.01844 0.02125 0.02889 0.06161 0.06806 0.07439 0.08483 0.09982 0.11826 0.12549 0.12902 0.13382 0.13690 0.14170 0.14594 0.14880 0.16588 0.16658 0.17456 0.17728 0.18168 0.19407 0.19823 0.20962 0.21335 0.22107 0.22545 0.22837 0.23291 0.24032 0.24322 0.24790 0.25871 0.26631 0.27222 0.27531 0.28061 0.28424 0.28759 0.28819 0.30115 0.30764 0.31193 0.32166 0.32792 0.33011 0.33634 0.35270 0.36241 0.36950 0.37777 0.38968 0.41080 0.42205 0.43527 0.45477 0.46729 0.48737 0.49473 0.50071 0.50852 0.51690 0.52806 0.54265 0.55175 0.56030 0.56918 0.57669 0.58836 0.60414 0.61429 0.61553 0.62179 0.63642 0.65270 0.66839 0.67892 0.69780 0.77349 0.92361 0.94079 0.94639 0.96514 0.97066 0.97808 0.98466 0.98905 0.99615 1.00851 1.01608 1.03659 1.04645 1.05141 1.06613 1.07290 1.09297 1.09740 1.10180 1.11779 1.13335 1.13836 1.18260 1.20390 1.22575 1.23170 1.26868 1.28917 1.29175 1.29652 1.30204 1.32879 1.33565 1.34065 1.35530 1.35922 1.36947 1.37413 1.38949 1.40395 1.40505 1.41713 1.43330 1.43913 1.46580 1.47276 1.48173 1.49328 1.50613 1.51210 1.53988 1.54469 1.55713 1.57621 1.59635 1.62161 1.63282 1.63823 1.66331 1.67069 1.68641 1.71276 1.73036 1.74016 1.77477 1.78834 1.79923 1.87300 1.88861 2.00121 2.00414 2.00765 2.02566 2.03268 2.03861 2.05894 2.08826 2.15681 2.17014 2.18547 2.21568 2.25388 2.28740 2.32799 2.34335 2.37077 2.38983 2.41481 2.44807 2.47882 2.60552 2.62797 2.64461 2.65264 2.65726 2.70571 2.71883 2.72673 2.74471 2.76668 2.79718 2.83405 2.86014 2.91183 3.08303 3.08898 3.09362 3.10662 3.11704 3.13638 3.14584 3.16384 3.16500 3.16912 3.18595 3.21109 3.23071 3.28804 3.29937 3.30573 3.30981 3.32828 3.33882 3.34766 3.51237 3.52195 3.66063 3.68833 3.69638 3.72620 3.73387 3.78383 3.80176 3.80852 3.81835 3.84254 3.85135 3.86351 3.87256 3.88428 3.89891 3.90307 3.91441 3.93329 3.93884 3.94758 3.96302 3.97865 4.10949 4.24254 4.26622 4.38438 4.65495 4.68671 4.95990 4.99264 4.99685 5.00310 5.02426 5.04640 5.14805 5.29238 5.36900 5.39145 5.40169 5.42323 5.43822 5.56008 5.62956 5.63482 5.65467 5.66565 5.69167 5.79862 5.81937 6.31259 6.34427 6.39045 6.40034 6.43014 6.46403 6.50374 6.61515 6.67065 14.58213 49.86620 49.88665 49.89554 49.91588 49.92899 49.94957 49.96407 66.83844 66.84288 66.86287 1-A. -3.9919 0.3251 0.0585 4.0055 -70.9052 -83.8912 -64.8757 11.3069 -2.1316 14.5105 2.3188 -10.6672 8.3484 11.3069 -2.1316 14.5105 -23.6762 -46.6779 0.3351 -29.0050 -14.4715 20.7636 24.1343 8.6555 -8.3125 1.6093 -1470.9460 -1265.7916 -661.4464 121.7780 44.4054 19.2699 60.4325 -5.0701 67.4535 -449.1480 -353.9053 -262.9414 55.6035 -29.7602 1.1638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2113,1.9789,1.307;.9353,1.5398,1.8865;.5925,2.1018,.3606;1.8331,.8295,3.6295;2.211,-.2172,-1.5725;1.499,-.5018,-2.1889;-1.7439,.3283,1.1283;-.574,1.3271,1.2405;2.0579,-.7263,-.7659;-2.5783,.8036,1.2253;2.0291,.822,2.6837;1.9345,-.1189,2.3943;1.6051,-1.6791,1.7339;2.3243,-2.0304,1.1935;.8525,-1.5766,1.1258;1.1943,2.2529,-1.037;1.5942,1.3714,-1.2468;.4718,2.3596,-1.6701;.0702,-.7082,-3.2422;-.6084,-.4387,-2.5982;-.1126,-1.6388,-3.423;-1.7435,-.5304,-.0363;-.5959,-1.3719,.0318;-2.9031,-1.3284,-.1118;-1.6488,.2267,-1.2528; 0.000000 1.026109 0.000000 1.027666 1.661856 0.000000 3.057021 2.085293 3.720669 0.000000 4.136853 4.084040 3.425516 5.319647 0.000000 4.475916 4.592943 3.755053 5.978047 0.983786 0.000000 2.564940 3.036544 3.031969 4.393332 4.820050 4.712681 0.000000 1.022690 1.655446 1.653768 3.427611 4.249005 4.404908 1.542326 0.000000 3.876277 3.664856 3.378556 4.668028 0.966027 1.545153 4.376479 3.894743 0.000000 3.028145 3.650294 3.533631 5.024024 5.639752 5.475874 0.965156 2.071608 5.272515 0.000000 2.557017 1.532044 3.016399 0.965851 4.385022 5.076980 4.110707 3.018898 3.781299 4.832698 0.000000 2.924472 2.001871 3.296717 1.560476 3.977684 4.619775 3.915740 3.116795 3.220500 4.752117 0.988854 0.000000 3.937768 3.291399 4.148022 3.152458 3.665553 4.096980 3.951176 3.745496 2.713256 4.891090 2.708728 1.725985 0.000000 4.533484 3.893075 4.557162 3.788644 3.309274 3.802400 4.702942 4.435634 2.368752 5.662827 3.231689 2.290829 0.965748 0.000000 3.617382 3.208971 3.766041 3.608190 3.312700 3.544002 3.220162 3.237133 2.398817 4.176709 3.092660 2.214717 0.973017 1.541705 0.000000 2.556564 3.020381 1.529202 4.920392 2.724311 3.001378 4.126236 3.028425 3.113704 4.631565 4.072881 4.236441 4.827756 4.959725 4.411276 0.000000 2.967053 3.206238 2.029915 4.912047 1.734982 2.098948 4.227490 3.299938 2.201501 4.882943 3.992451 3.948955 4.264929 4.249711 3.856077 0.990451 0.000000 3.012600 3.679145 2.050511 5.681480 3.110327 3.084161 4.106857 3.260571 3.585516 4.484135 4.872857 4.980109 5.402031 5.559108 4.843006 0.966511 1.554182 0.000000 5.285498 5.666263 4.598835 7.258973 2.759026 1.787111 4.844288 4.965162 3.175426 5.409153 6.426189 5.966090 5.297203 5.148323 4.521668 3.859419 3.260273 3.470528 0.000000 4.665569 5.139119 4.080496 6.808314 3.008335 2.147732 3.970497 4.225549 3.247918 4.476952 6.036927 5.611988 5.020493 5.050910 4.158973 3.596083 3.155021 3.139835 0.973589 0.000000 5.963705 6.276364 5.366968 7.721075 3.293037 2.326563 5.219704 5.545986 3.550108 5.801010 6.923438 6.351548 5.435566 5.234876 4.650421 4.748286 4.087805 4.404689 0.965404 1.538308 0.000000 3.452925 3.893540 3.541585 5.299024 4.253968 3.892116 1.447025 2.539423 3.875739 2.016943 4.843583 4.427815 3.958082 4.506639 3.030531 4.168877 4.027724 3.991127 3.687698 2.803632 3.918947 0.000000 3.675022 3.776611 3.686018 4.867125 3.433048 3.174485 2.326147 2.957385 2.845273 3.176007 4.328516 3.681635 2.799209 3.211007 1.826543 4.181732 3.735914 4.238004 3.406439 2.790781 3.498685 1.424743 0.000000 4.759305 5.191709 4.920196 6.409782 5.433465 4.937248 2.372051 3.782265 5.040011 2.537474 6.063474 5.580896 4.884008 5.433473 3.962022 5.520071 5.366840 5.236391 4.361748 3.498542 4.341386 1.409650 2.312115 0.000000 3.616989 4.272831 3.337964 6.026847 3.898339 3.363879 2.385162 2.929626 3.858026 2.708809 5.420046 5.124513 4.810362 5.183047 3.894255 3.497931 3.439086 3.036513 2.790499 1.826296 3.248050 1.435927 2.305278 2.300754 0.000000 BF3H14O7 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 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6227,-.5103,-1.6825;-2.378,-.5212,-.988;-1.2707,.4525,-1.7546;-3.9638,-1.3073,.1146;-.3757,2.5611,.7923;.6055,2.4894,.7815;.2919,-1.9507,-.7668;-.8605,-1.0908,-1.3247;-.6745,1.7893,1.2905;.6506,-2.4999,-1.4747;-3.4499,-.4895,.1061;-2.9177,-.4947,.9396;-1.7961,-.4868,2.2514;-1.8112,.3286,2.7687;-.905,-.5288,1.8629;-.7684,1.8954,-1.82;-.6405,2.1712,-.8774;.1182,1.8923,-2.2048;2.3441,2.2708,.4308;2.285,1.3938,.0123;2.8588,2.1295,1.2353;1.3322,-1.2422,-.0529;.7558,-.664,1.1148;2.3948,-2.0892,.322;1.8778,-.1705,-.8377; 0.6936971 0.5524167 0.4583178 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 2.02D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 -1.57051607e+00 1.27915078e-01 2.30287214e-02 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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.001168299 0.001357039 0.000598337 -0.001842946 0.001560873 -0.001918261 -0.000813485 -0.000140256 0.002639264 -0.000352087 0.000392657 0.002854622 0.002961720 0.000609988 -0.000918969 -0.000909340 -0.000383628 -0.001538472 -0.000287833 0.001024651 0.002585376 0.000056597 -0.000701840 -0.000813170 -0.000243203 -0.002261688 0.003385321 -0.001530129 -0.000184124 -0.000447441 0.002194491 0.000259273 0.000642782 0.000087639 -0.000798061 -0.000064136 0.000692922 -0.000506255 0.002272324 0.003010599 -0.001039887 -0.001983279 -0.005215610 0.000646996 -0.003464310 0.001604001 0.001420715 -0.001116891 0.000469423 -0.000133343 -0.000196351 -0.001896768 0.001154219 -0.001782872 0.002053178 0.001404132 -0.002064390 -0.003795194 0.001925071 0.003817939 -0.000186239 -0.003476467 -0.001107135 0.001534547 0.004919742 0.005214456 0.009518376 -0.004655943 0.001638195 -0.008774875 -0.006928380 0.000547795 0.000495917 0.004534514 -0.008780733 0.009518376 0.002825682 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.072439950476 -860.072451714735 -0.000011764259 -860.072451697775 0.000000016960 -860.072451851076 -0.000000153300 -860.072451851815 -0.000000000739 -860.072451852000 -0.000000000184 -860.072451851986 0.000000000013 -860.072451852 7 8.572679551726e+02 -3.641354906516e+03 1.122926998445e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT17308.400S Tue Apr 25 05:54:01 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 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.796789 0.553188 0.540616 0.326749 -0.704449 0.412791 -0.823693 0.524506 0.302868 0.327925 -0.749890 0.451240 -0.632365 0.311644 0.332106 -0.737494 0.443121 0.314275 -0.659054 0.339111 0.311129 1.010445 -0.483677 -0.449539 -0.464764 -0.00000 -24.64725 -24.64379 -24.63894 -19.17211 -19.13594 -19.13570 -19.13489 -19.13100 -19.12626 -19.12605 -6.85598 -1.19800 -1.15612 -1.15150 -1.07706 -1.02983 -1.02794 -1.01966 -1.01529 -1.01103 -1.00611 -0.58063 -0.57317 -0.57093 -0.54622 -0.54372 -0.54134 -0.54005 -0.53244 -0.52350 -0.50018 -0.49510 -0.44494 -0.42855 -0.42510 -0.42066 -0.41499 -0.41048 -0.40642 -0.39600 -0.39155 -0.38882 -0.38385 -0.37053 -0.36188 -0.34093 -0.33506 -0.33247 -0.32856 -0.32687 -0.32417 -0.00804 0.01851 0.02235 0.02889 0.06276 0.06751 0.07293 0.08395 0.10039 0.12150 0.12443 0.12978 0.13237 0.13908 0.13967 0.14454 0.15133 0.16734 0.16832 0.16987 0.17813 0.18360 0.19369 0.20207 0.21105 0.21326 0.21779 0.22183 0.22535 0.23111 0.24001 0.24590 0.25072 0.25799 0.26124 0.27016 0.27384 0.27740 0.28294 0.28740 0.29541 0.29743 0.30360 0.30707 0.31956 0.32265 0.33004 0.33705 0.34747 0.35637 0.36223 0.36805 0.37700 0.40279 0.41695 0.43333 0.44617 0.45812 0.48251 0.48849 0.50455 0.50843 0.51441 0.52454 0.53638 0.54162 0.56370 0.56438 0.56983 0.57986 0.60010 0.61613 0.62005 0.62352 0.63361 0.64447 0.67335 0.68571 0.70278 0.77113 0.93273 0.93405 0.95072 0.96125 0.97380 0.97940 0.98373 1.00087 1.00436 1.00880 1.01601 1.03268 1.05296 1.06214 1.07349 1.08044 1.08813 1.09808 1.10740 1.11063 1.12692 1.13975 1.19437 1.19773 1.22727 1.23838 1.26374 1.27829 1.28821 1.30447 1.31446 1.32942 1.33339 1.34784 1.35264 1.36166 1.36678 1.37660 1.38231 1.39182 1.39659 1.40475 1.42790 1.43993 1.45725 1.46281 1.47943 1.47989 1.50262 1.51310 1.52682 1.53524 1.54064 1.56067 1.59054 1.61955 1.62726 1.63936 1.66366 1.66792 1.68003 1.70340 1.73359 1.74850 1.76009 1.78146 1.78939 1.85823 1.88161 1.99476 2.00924 2.01771 2.02588 2.03419 2.04091 2.06169 2.08195 2.13928 2.14881 2.20649 2.23370 2.26499 2.27472 2.30203 2.34063 2.36613 2.41025 2.41473 2.45530 2.47416 2.56994 2.60453 2.61955 2.63670 2.66645 2.70045 2.70751 2.71888 2.73679 2.75199 2.77504 2.80566 2.85601 2.86630 3.07785 3.08770 3.09587 3.10848 3.12270 3.12950 3.14213 3.15350 3.15826 3.16825 3.17996 3.21096 3.22143 3.28353 3.28758 3.30369 3.30857 3.31170 3.32563 3.33671 3.50699 3.51884 3.67674 3.69788 3.70718 3.73020 3.73770 3.78101 3.80472 3.80720 3.81628 3.83747 3.84473 3.85219 3.86581 3.88487 3.89934 3.90780 3.91623 3.91976 3.92926 3.93469 3.95186 3.96718 4.09436 4.21714 4.23552 4.36399 4.64971 4.67200 4.96053 4.99214 4.99718 5.00201 5.02798 5.04283 5.13921 5.29446 5.37042 5.37849 5.39432 5.40467 5.43094 5.55034 5.63882 5.64135 5.65753 5.66296 5.68240 5.75795 5.75887 6.31207 6.34262 6.38378 6.40430 6.43096 6.45366 6.51386 6.62467 6.68390 14.55352 49.86116 49.88098 49.89926 49.91122 49.92294 49.94175 49.95415 66.83666 66.84418 66.85864 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 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.759977 0.543301 0.529260 0.333817 -0.694870 0.400642 -0.802146 0.531287 0.304222 0.332749 -0.755982 0.443406 -0.651500 0.311323 0.335860 -0.717489 0.417442 0.315660 -0.679939 0.330831 0.318066 0.970810 -0.471032 -0.442400 -0.443340 -0.00000 -1.64594465e+00 -2.86161177e-01 2.50244343e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1836 -0.7273 0.0636 4.2468 -70.8938 -82.4294 -61.2318 14.9311 -2.7461 12.2024 0.6245 -10.9111 10.2866 14.9311 -2.7461 12.2024 -34.2634 -54.0675 10.2908 -13.5565 -12.7479 21.6859 15.0915 11.4376 -16.4527 3.5582 -1345.3200 -1230.2594 -607.1527 185.2161 30.8942 44.0448 36.1840 -37.9932 60.1073 -432.9150 -331.8608 -270.1410 60.2141 -9.0912 0.7952 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0724519 1.633E-9 1.669E-5 -7.8042665,1.6996086,6.1046579,-12.7877448,3.7010616,6.6486373 C01 [X(B1F3H14O7)] 0.9257989 0.4049395 1.3306271 0.000019606 -0.000006746 0.000007258 -0.000023133 0.000021548 -0.000029496 0.000046684 0.000023531 -0.000032748 0.000019291 0.000007667 -0.000012991 -0.000014349 -0.000032131 -0.000005166 -0.000012014 -0.000010465 0.000000282 0.000024848 0.000039217 -0.000023773 -0.000001991 -0.000020810 0.000004822 -0.000009024 -0.000001450 -0.000012993 -0.000003297 0.000004864 0.000005901 0.000015019 -0.000013838 0.000004679 0.000016840 0.000013254 0.000003633 -0.000023058 -0.000010151 -0.000008815 0.000001749 0.000008481 0.000009563 -0.000000612 0.000001253 0.000013633 -0.000028796 -0.000032651 0.000005351 -0.000003092 0.000001839 -0.000002139 0.000022851 -0.000001943 -0.000014189 -0.000014532 -0.000017702 0.000015051 0.000001818 -0.000007840 0.000000601 -0.000019708 -0.000004293 0.000007709 -0.000010046 0.000018882 0.000047227 0.000000841 0.000006637 0.000004360 -0.000009972 0.000009734 0.000014194 0.000004079 0.000003114 -0.000001954 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2113,1.9789,1.307;.9353,1.5398,1.8865;.5925,2.1018,.3606;1.8331,.8295,3.6295;2.211,-.2172,-1.5725;1.499,-.5018,-2.1889;-1.7439,.3283,1.1283;-.574,1.3271,1.2405;2.0579,-.7263,-.7659;-2.5783,.8036,1.2253;2.0291,.822,2.6837;1.9345,-.1189,2.3943;1.6051,-1.6791,1.7339;2.3243,-2.0304,1.1935;.8525,-1.5766,1.1258;1.1943,2.2529,-1.037;1.5942,1.3714,-1.2468;.4718,2.3596,-1.6701;.0702,-.7082,-3.2423;-.6084,-.4387,-2.5982;-.1126,-1.6388,-3.423;-1.7435,-.5304,-.0363;-.5959,-1.3719,.0318;-2.9031,-1.3284,-.1118;-1.6488,.2267,-1.2528; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF134 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2113,1.9789,1.307;.9353,1.5398,1.8865;.5925,2.1018,.3606;1.8331,.8295,3.6295;2.211,-.2172,-1.5725;1.499,-.5018,-2.1889;-1.7439,.3283,1.1283;-.574,1.3271,1.2405;2.0579,-.7263,-.7659;-2.5783,.8036,1.2253;2.0291,.822,2.6837;1.9345,-.1189,2.3943;1.6051,-1.6791,1.7339;2.3243,-2.0304,1.1935;.8525,-1.5766,1.1258;1.1943,2.2529,-1.037;1.5942,1.3714,-1.2468;.4718,2.3596,-1.6701;.0702,-.7082,-3.2422;-.6084,-.4387,-2.5982;-.1126,-1.6388,-3.423;-1.7435,-.5304,-.0363;-.5959,-1.3719,.0318;-2.9031,-1.3284,-.1118;-1.6488,.2267,-1.2528; Optimization 7H2O-BF3/ CONF134 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 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 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF134/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 R22 R23 R24 1 1 1 2 3 4 5 5 5 6 7 7 7 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 17 19 8 10 22 12 13 14 15 17 18 20 21 23 24 25 1.0261 1.0277 1.0227 1.532 1.5292 0.9659 0.9838 0.966 1.735 1.7871 1.5423 0.9652 1.447 0.9889 1.726 0.9657 0.973 0.9905 0.9665 0.9736 0.9654 1.4247 1.4097 1.4359 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 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 2 2 3 6 6 9 8 8 10 2 2 4 12 12 14 3 3 17 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 17 17 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 108.0302 107.8034 107.5252 104.8287 97.1955 105.6319 109.2443 116.2762 111.9181 111.1628 103.0177 105.9335 113.629 106.9493 105.3477 105.3349 108.3784 105.1494 97.7808 111.9019 104.9993 108.1904 112.2636 111.6509 109.3191 107.3847 107.9029 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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 5 1 11 5 1 1 5 1 11 5 2 3 6 8 12 17 2 3 6 8 12 17 11 16 19 7 13 16 11 16 19 7 13 16 5 13 7 5 7 4 5 13 7 5 7 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.6908 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 178.3915 173.7442 179.1232 172.8243 178.6024 181.0862 180.8563 170.8226 179.7643 176.4468 183.1288 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 9 17 17 8 8 8 10 10 10 2 2 4 4 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 22 22 22 22 22 22 13 13 13 13 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 20 21 20 21 23 24 25 23 24 25 14 15 14 15 137.5588 -94.5711 -106.4799 21.3902 168.1083 -78.9988 -77.0577 35.8352 47.8749 159.9559 -67.7915 44.2896 103.9016 -9.5665 -3.3768 -116.8449 55.2733 -54.1146 -51.085 -160.4728 64.2411 -175.0412 -53.7163 -169.2555 -48.5378 72.787 113.1015 -1.3786 -131.3294 114.1906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00091 0.00104 0.00170 0.00199 0.00396 0.00473 0.00602 0.00688 0.00779 0.00976 0.00988 0.01063 0.01181 0.01217 0.01349 0.01417 0.01688 0.01724 0.01839 0.02137 0.02263 0.02307 0.02487 0.02560 0.02665 0.02980 0.03218 0.03419 0.03856 0.03998 0.04433 0.04970 0.05602 0.06039 0.06104 0.07271 0.07315 0.07819 0.07985 0.08761 0.08900 0.09383 0.09894 0.15375 0.16427 0.17015 0.19371 0.24088 0.26839 0.29331 0.34408 0.35193 0.36054 0.38006 0.38774 0.44204 0.44889 0.46283 0.48147 0.48580 0.51982 0.52269 0.52403 0.52457 0.52572 0.52664 1.26494 1.76045 2.38663 Angle between quadratic step and forces= 65.78 degrees. 1 2 0.00102778 0.00000075 0.00000064 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.93906 1.94201 1.93260 2.89514 2.88977 1.82519 1.85909 1.82553 3.27864 3.37715 2.91457 1.82388 2.73448 1.86866 3.26164 1.82500 1.83874 1.87168 1.82644 1.83982 1.82435 2.69237 2.66385 2.71351 1.88548 1.88152 1.87667 1.82961 1.69638 1.84362 1.90667 2.02940 1.95334 1.94016 1.79800 1.84889 1.98320 1.86662 1.83866 1.83844 1.89156 1.83520 1.70660 1.95306 1.83258 1.88828 1.95937 1.94868 1.90798 1.87422 1.88326 3.08384 3.11352 3.03241 3.12629 3.01635 3.11720 3.16055 3.15654 2.98142 3.13748 3.07958 3.19620 2.40085 -1.65058 -1.85843 0.37333 2.93404 -1.37879 -1.34491 0.62544 0.83557 2.79176 -1.18318 0.77300 1.81343 -0.16697 -0.05894 -2.03933 0.96470 -0.94448 -0.89160 -2.80078 1.12122 -3.05505 -0.93753 -2.95407 -0.84714 1.27037 1.97399 -0.02406 -2.29213 1.99300 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00000 0.00003 -0.00001 -0.00004 -0.00001 -0.00002 -0.00000 0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00051 0.00036 0.00021 0.00187 -0.00161 -0.00002 0.00002 -0.00003 -0.00015 -0.00072 -0.00119 -0.00001 -0.00011 -0.00009 0.00080 -0.00000 -0.00002 -0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00006 0.00004 0.00004 0.00011 0.00006 0.00020 -0.00053 0.00127 0.00053 0.00011 0.00042 -0.00011 0.00000 -0.00154 -0.00013 -0.00003 0.00058 0.00121 0.00015 -0.00014 0.00102 0.00005 0.00006 0.00001 -0.00004 0.00003 -0.00010 0.00003 -0.00027 -0.00015 0.00018 0.00009 -0.00013 -0.00004 -0.00014 -0.00052 -0.00009 0.00026 -0.00038 -0.00028 -0.00133 0.00031 -0.00116 0.00048 -0.00061 -0.00046 -0.00051 -0.00036 0.00087 0.00174 0.00084 0.00171 0.00004 -0.00167 -0.00000 -0.00172 -0.00077 -0.00108 -0.00029 -0.00060 -0.00131 -0.00122 -0.00120 0.00103 0.00113 0.00115 -0.00074 0.00023 -0.00030 0.00067 -0.00051 0.00036 0.00021 0.00187 -0.00161 -0.00002 0.00002 -0.00003 -0.00015 -0.00072 -0.00119 -0.00001 -0.00011 -0.00009 0.00080 -0.00000 -0.00002 -0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00006 0.00004 0.00004 0.00011 0.00006 0.00020 -0.00053 0.00127 0.00052 0.00011 0.00042 -0.00011 0.00000 -0.00154 -0.00013 -0.00003 0.00058 0.00121 0.00015 -0.00014 0.00102 0.00005 0.00006 0.00001 -0.00004 0.00003 -0.00010 0.00003 -0.00027 -0.00015 0.00018 0.00009 -0.00013 -0.00004 -0.00014 -0.00052 -0.00009 0.00026 -0.00038 -0.00028 -0.00133 0.00031 -0.00116 0.00048 -0.00061 -0.00046 -0.00051 -0.00036 0.00087 0.00174 0.00084 0.00171 0.00004 -0.00167 -0.00000 -0.00172 -0.00077 -0.00108 -0.00029 -0.00060 -0.00131 -0.00122 -0.00120 0.00103 0.00113 0.00115 -0.00074 0.00023 -0.00030 0.00067 1.93856 1.94237 1.93281 2.89701 2.88816 1.82517 1.85910 1.82550 3.27849 3.37643 2.91338 1.82387 2.73438 1.86857 3.26244 1.82499 1.83871 1.87168 1.82642 1.83980 1.82433 2.69237 2.66383 2.71357 1.88552 1.88156 1.87677 1.82966 1.69658 1.84309 1.90794 2.02993 1.95345 1.94058 1.79789 1.84889 1.98166 1.86649 1.83863 1.83902 1.89277 1.83535 1.70646 1.95407 1.83263 1.88834 1.95938 1.94863 1.90801 1.87411 1.88329 3.08356 3.11337 3.03259 3.12637 3.01622 3.11716 3.16041 3.15602 2.98132 3.13774 3.07920 3.19592 2.39952 -1.65026 -1.85959 0.37381 2.93343 -1.37925 -1.34542 0.62508 0.83644 2.79350 -1.18235 0.77471 1.81347 -0.16864 -0.05894 -2.04105 0.96393 -0.94556 -0.89189 -2.80138 1.11991 -3.05626 -0.93872 -2.95303 -0.84602 1.27152 1.97325 -0.02384 -2.29243 1.99367 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000013 0.004037 0.001028 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.762488e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 801.1016462217 25 25 25 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) -0.0249078196 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.026109 0.000000 1.027666 1.661856 0.000000 3.057021 2.085293 3.720669 0.000000 4.136853 4.084040 3.425516 5.319647 0.000000 4.475916 4.592943 3.755053 5.978047 0.983786 0.000000 2.564940 3.036544 3.031969 4.393332 4.820050 4.712681 0.000000 1.022690 1.655446 1.653768 3.427611 4.249005 4.404908 1.542326 0.000000 3.876277 3.664856 3.378556 4.668028 0.966027 1.545153 4.376479 3.894743 0.000000 3.028145 3.650294 3.533631 5.024024 5.639752 5.475874 0.965156 2.071608 5.272515 0.000000 2.557017 1.532044 3.016399 0.965851 4.385022 5.076980 4.110707 3.018898 3.781299 4.832698 0.000000 2.924472 2.001871 3.296717 1.560476 3.977684 4.619775 3.915740 3.116795 3.220500 4.752117 0.988854 0.000000 3.937768 3.291399 4.148022 3.152458 3.665553 4.096980 3.951176 3.745496 2.713256 4.891090 2.708728 1.725985 0.000000 4.533484 3.893075 4.557162 3.788644 3.309274 3.802400 4.702942 4.435634 2.368752 5.662827 3.231689 2.290829 0.965748 0.000000 3.617382 3.208971 3.766041 3.608190 3.312700 3.544002 3.220162 3.237133 2.398817 4.176709 3.092660 2.214717 0.973017 1.541705 0.000000 2.556564 3.020381 1.529202 4.920392 2.724311 3.001378 4.126236 3.028425 3.113704 4.631565 4.072881 4.236441 4.827756 4.959725 4.411276 0.000000 2.967053 3.206238 2.029915 4.912047 1.734982 2.098948 4.227490 3.299938 2.201501 4.882943 3.992451 3.948955 4.264929 4.249711 3.856077 0.990451 0.000000 3.012600 3.679145 2.050511 5.681480 3.110327 3.084161 4.106857 3.260571 3.585516 4.484135 4.872857 4.980109 5.402031 5.559108 4.843006 0.966511 1.554182 0.000000 5.285498 5.666263 4.598835 7.258973 2.759026 1.787111 4.844288 4.965162 3.175426 5.409153 6.426189 5.966090 5.297203 5.148323 4.521668 3.859419 3.260273 3.470528 0.000000 4.665569 5.139119 4.080496 6.808314 3.008335 2.147732 3.970497 4.225549 3.247918 4.476952 6.036927 5.611988 5.020493 5.050910 4.158973 3.596083 3.155021 3.139835 0.973589 0.000000 5.963705 6.276364 5.366968 7.721075 3.293037 2.326563 5.219704 5.545986 3.550108 5.801010 6.923438 6.351548 5.435566 5.234876 4.650421 4.748286 4.087805 4.404689 0.965404 1.538308 0.000000 3.452925 3.893540 3.541585 5.299024 4.253968 3.892116 1.447025 2.539423 3.875739 2.016943 4.843583 4.427815 3.958082 4.506639 3.030531 4.168877 4.027724 3.991127 3.687698 2.803632 3.918947 0.000000 3.675022 3.776611 3.686018 4.867125 3.433048 3.174485 2.326147 2.957385 2.845273 3.176007 4.328516 3.681635 2.799209 3.211007 1.826543 4.181732 3.735914 4.238004 3.406439 2.790781 3.498685 1.424743 0.000000 4.759305 5.191709 4.920196 6.409782 5.433465 4.937248 2.372051 3.782265 5.040011 2.537474 6.063474 5.580896 4.884008 5.433473 3.962022 5.520071 5.366840 5.236391 4.361748 3.498542 4.341386 1.409650 2.312115 0.000000 3.616989 4.272831 3.337964 6.026847 3.898339 3.363879 2.385162 2.929626 3.858026 2.708809 5.420046 5.124513 4.810362 5.183047 3.894255 3.497931 3.439086 3.036513 2.790499 1.826296 3.248050 1.435927 2.305278 2.300754 0.000000 BF3H14O7 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 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6227,-.5103,-1.6825;-2.378,-.5212,-.988;-1.2707,.4525,-1.7546;-3.9638,-1.3073,.1146;-.3757,2.5611,.7923;.6055,2.4894,.7815;.2919,-1.9507,-.7668;-.8605,-1.0908,-1.3247;-.6745,1.7893,1.2905;.6506,-2.4999,-1.4747;-3.4499,-.4895,.1061;-2.9177,-.4947,.9396;-1.7961,-.4868,2.2514;-1.8112,.3286,2.7687;-.905,-.5288,1.8629;-.7684,1.8954,-1.82;-.6405,2.1712,-.8774;.1182,1.8923,-2.2048;2.3441,2.2708,.4308;2.285,1.3938,.0123;2.8588,2.1295,1.2353;1.3322,-1.2422,-.0529;.7558,-.664,1.1148;2.3948,-2.0892,.322;1.8778,-.1705,-.8377; 0.6936971 0.5524167 0.4583178 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= 326 RedAO= T EigKep= 2.02D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.072451851979 -860.072451852 1 8.572679598352e+02 -3.641354905488e+03 1.122926992755e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. 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= 53301 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.49D+01 9.05D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.63D+00 1.39D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.40D-02 2.05D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 9.56D-05 1.07D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.69D-07 3.72D-05. 52 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.38D-10 1.21D-06. 3 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.12D-13 3.37D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.05D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 432 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.693 0.671 91.540 -0.982 1.037 92.207 89.775 0.587 86.383 -1.161 1.370 87.087 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4325.800S Tue Apr 25 06:03:15 2023 -24.64725 -24.64379 -24.63894 -19.17211 -19.13594 -19.13570 -19.13489 -19.13100 -19.12626 -19.12605 -6.85598 -1.19800 -1.15612 -1.15150 -1.07706 -1.02983 -1.02794 -1.01966 -1.01529 -1.01103 -1.00611 -0.58063 -0.57317 -0.57093 -0.54622 -0.54372 -0.54134 -0.54005 -0.53244 -0.52350 -0.50018 -0.49510 -0.44494 -0.42855 -0.42510 -0.42066 -0.41499 -0.41048 -0.40642 -0.39600 -0.39155 -0.38882 -0.38385 -0.37053 -0.36188 -0.34093 -0.33506 -0.33247 -0.32856 -0.32687 -0.32417 -0.00804 0.01851 0.02235 0.02889 0.06276 0.06751 0.07293 0.08395 0.10039 0.12150 0.12443 0.12978 0.13237 0.13908 0.13967 0.14454 0.15133 0.16734 0.16832 0.16987 0.17813 0.18360 0.19369 0.20207 0.21105 0.21326 0.21779 0.22183 0.22535 0.23111 0.24001 0.24590 0.25072 0.25799 0.26124 0.27016 0.27384 0.27740 0.28294 0.28740 0.29541 0.29743 0.30360 0.30707 0.31956 0.32265 0.33004 0.33705 0.34747 0.35637 0.36223 0.36805 0.37700 0.40279 0.41695 0.43333 0.44617 0.45812 0.48251 0.48849 0.50455 0.50843 0.51441 0.52454 0.53638 0.54162 0.56370 0.56438 0.56983 0.57986 0.60010 0.61613 0.62005 0.62352 0.63361 0.64447 0.67335 0.68571 0.70278 0.77113 0.93273 0.93405 0.95072 0.96125 0.97380 0.97940 0.98373 1.00087 1.00436 1.00880 1.01601 1.03268 1.05296 1.06214 1.07349 1.08044 1.08813 1.09808 1.10740 1.11063 1.12692 1.13975 1.19437 1.19773 1.22727 1.23838 1.26374 1.27829 1.28821 1.30447 1.31446 1.32942 1.33339 1.34784 1.35264 1.36166 1.36678 1.37660 1.38231 1.39182 1.39659 1.40475 1.42790 1.43993 1.45725 1.46281 1.47943 1.47989 1.50262 1.51310 1.52682 1.53524 1.54064 1.56067 1.59054 1.61955 1.62726 1.63936 1.66366 1.66792 1.68003 1.70340 1.73359 1.74850 1.76009 1.78146 1.78939 1.85823 1.88161 1.99476 2.00924 2.01771 2.02588 2.03419 2.04091 2.06169 2.08195 2.13928 2.14881 2.20649 2.23370 2.26499 2.27472 2.30203 2.34063 2.36613 2.41025 2.41473 2.45530 2.47416 2.56994 2.60453 2.61955 2.63670 2.66645 2.70045 2.70751 2.71888 2.73679 2.75199 2.77504 2.80566 2.85601 2.86630 3.07785 3.08770 3.09587 3.10848 3.12270 3.12950 3.14213 3.15350 3.15826 3.16825 3.17996 3.21096 3.22143 3.28353 3.28758 3.30369 3.30857 3.31170 3.32563 3.33671 3.50699 3.51884 3.67674 3.69788 3.70718 3.73020 3.73770 3.78101 3.80472 3.80720 3.81628 3.83747 3.84473 3.85219 3.86581 3.88487 3.89934 3.90780 3.91623 3.91976 3.92926 3.93469 3.95186 3.96718 4.09436 4.21714 4.23552 4.36399 4.64971 4.67200 4.96053 4.99214 4.99718 5.00201 5.02798 5.04283 5.13921 5.29446 5.37042 5.37849 5.39432 5.40467 5.43094 5.55034 5.63882 5.64135 5.65753 5.66296 5.68240 5.75795 5.75887 6.31207 6.34262 6.38378 6.40430 6.43096 6.45366 6.51386 6.62467 6.68390 14.55352 49.86116 49.88098 49.89926 49.91122 49.92294 49.94175 49.95415 66.83666 66.84418 66.85864 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 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.759977 0.543301 0.529260 0.333817 -0.694870 0.400642 -0.802146 0.531287 0.304222 0.332750 -0.755983 0.443406 -0.651500 0.311323 0.335860 -0.717489 0.417442 0.315660 -0.679939 0.330831 0.318066 0.970810 -0.471031 -0.442400 -0.443341 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.843872 0.009994 -0.469397 0.021240 -0.004317 0.015613 -0.031042 0.970810 -0.471031 -0.442400 -0.443341 -0.00000 -1.64594457e+00 -2.86161321e-01 2.50246713e-02 9.56929579e+01 6.71222816e-01 9.15398441e+01 -9.81675493e-01 1.03730306e+00 9.22070071e+01 -0.0008 0.0002 0.0005 6.5905 11.4256 12.9777 35.3659 39.5109 45.0326 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 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.8685 38.5191 44.4189 53.8593 62.9714 64.6987 77.6139 83.3888 115.7882 132.5628 166.2399 175.1455 212.2503 216.6057 231.1719 234.7718 238.6106 300.2374 304.2387 312.8331 319.8685 337.7153 356.9643 359.6542 376.9643 390.9155 408.6904 441.1044 486.6120 491.6785 500.5140 504.2536 515.5630 519.9696 548.1016 580.4195 741.6475 778.0536 801.4779 820.3381 876.4894 887.1170 927.4509 987.8741 1024.2114 1043.6837 1139.6972 1359.9597 1595.4914 1609.6250 1628.6813 1638.5172 1655.3537 1719.4970 1732.4450 2531.4161 2596.8372 2790.5544 3284.4651 3319.7122 3425.0967 3650.0620 3665.5094 3811.7522 3816.2584 3820.4056 3830.1389 3832.3277 3857.7873 6.6078 7.2979 6.5221 8.2735 6.9512 6.1124 6.1149 5.2687 5.9944 6.5998 6.1809 5.8980 6.4532 1.3433 3.0241 6.4725 5.5900 2.7361 1.5928 2.5057 1.8717 1.1074 2.0855 1.7876 1.1551 2.5145 1.1240 1.0635 1.3539 3.2237 3.3643 1.5859 2.4094 1.3190 1.0663 1.1043 10.1077 1.0408 1.0516 1.0620 1.2275 2.2387 3.0996 1.4388 8.4038 1.0858 1.4968 1.0890 1.0788 1.0746 1.0689 1.0731 1.0678 1.0395 1.0374 1.1216 1.1177 1.0311 1.0668 1.0663 1.0644 1.0575 1.0565 1.0659 1.0660 1.0666 1.0720 1.0709 1.0638 0.0045 0.0064 0.0076 0.0141 0.0162 0.0151 0.0217 0.0216 0.0474 0.0683 0.1006 0.1066 0.1713 0.0371 0.0952 0.2102 0.1875 0.1453 0.0869 0.1445 0.1128 0.0744 0.1566 0.1362 0.0967 0.2264 0.1106 0.1219 0.1889 0.4592 0.4966 0.2376 0.3773 0.2101 0.1887 0.2192 3.2756 0.3712 0.3980 0.4211 0.5556 1.0380 1.5709 0.8273 5.1940 0.6969 1.1455 1.1867 1.6180 1.6403 1.6706 1.6974 1.7240 1.8108 1.8345 4.2345 4.4407 4.7307 6.7804 6.9235 7.3573 8.3014 8.3639 9.1246 9.1472 9.1723 9.2660 9.2670 9.3278 4.4481 0.2026 3.0840 13.1413 3.1003 5.4446 10.9950 6.2676 4.8941 9.6594 16.9824 56.8727 62.3211 126.9649 64.9452 85.3660 53.6259 202.3085 121.2908 66.5500 121.5358 242.4881 114.7658 94.4784 202.0987 79.9202 114.6661 46.1695 110.7804 54.8925 23.2731 42.2385 81.9929 68.3638 290.0067 391.8698 32.8807 40.8174 33.6599 462.4872 131.9688 207.6426 319.5535 643.3535 755.4942 200.9159 231.2904 512.5900 160.1964 189.7510 110.9129 45.9507 116.6874 20.5724 39.1394 3695.0610 3391.3919 1139.3727 1254.1407 1282.6459 1032.1089 517.5391 487.5671 147.9727 138.3315 152.8045 176.7934 174.7300 156.5136 -0.06 -0.07 0.01 -0.03 -0.03 0.03 -0.06 -0.07 -0.07 -0.02 0.04 0.10 0.04 -0.05 -0.20 0.04 -0.04 -0.05 0.00 -0.00 0.00 -0.04 -0.04 0.02 -0.02 -0.01 -0.18 0.01 0.03 -0.02 -0.01 0.04 0.05 -0.00 0.07 0.04 0.01 0.11 0.03 0.05 0.13 -0.00 0.01 0.06 0.02 -0.05 -0.08 -0.16 0.04 -0.07 -0.18 -0.09 -0.11 -0.25 0.13 -0.10 0.35 0.09 -0.04 0.24 -0.16 -0.29 0.50 -0.01 0.03 -0.02 0.03 -0.10 0.07 0.09 0.10 -0.16 -0.15 0.14 0.02 0.05 0.05 -0.03 0.01 0.13 -0.06 0.07 0.04 -0.08 -0.11 0.31 -0.12 -0.11 -0.13 -0.01 -0.10 -0.05 -0.02 -0.11 0.01 0.24 0.00 0.06 0.08 -0.04 -0.21 -0.10 -0.21 -0.16 0.32 0.01 0.23 -0.07 0.04 0.09 -0.09 0.06 -0.18 -0.11 0.06 -0.25 -0.01 0.08 -0.18 -0.05 0.04 0.06 -0.09 -0.01 0.01 -0.07 0.06 0.09 -0.05 -0.11 0.07 -0.11 -0.09 0.04 -0.06 -0.02 0.15 -0.15 0.01 -0.02 0.09 0.21 -0.05 0.21 0.07 -0.04 -0.13 -0.13 0.01 0.03 -0.02 0.01 0.01 0.06 0.10 0.09 0.02 -0.01 -0.08 -0.03 0.34 0.14 -0.18 -0.13 -0.08 -0.18 -0.05 -0.03 0.09 0.03 -0.18 0.01 0.01 -0.05 -0.14 -0.18 -0.14 0.14 0.15 -0.25 0.12 0.25 0.15 0.10 0.15 0.16 0.03 -0.06 0.20 0.09 -0.05 0.19 0.02 -0.10 0.17 0.09 -0.03 -0.15 -0.00 -0.04 -0.14 0.14 -0.11 -0.04 -0.16 0.09 0.03 -0.05 0.06 0.07 -0.14 0.18 0.04 0.02 -0.03 -0.04 -0.09 -0.07 -0.07 -0.04 -0.07 0.04 0.13 -0.00 0.07 -0.01 -0.01 -0.00 -0.00 0.04 0.01 0.03 -0.03 -0.02 -0.07 0.16 -0.01 -0.03 -0.13 0.02 -0.04 -0.17 0.07 -0.05 -0.00 0.12 -0.03 -0.02 0.03 -0.08 -0.14 -0.03 -0.09 -0.13 0.21 0.03 0.10 0.03 0.04 -0.02 0.02 0.05 -0.22 0.01 0.02 -0.23 0.04 0.05 -0.13 -0.02 0.08 -0.05 -0.03 0.05 -0.07 -0.02 0.10 -0.08 0.02 0.00 -0.21 0.15 -0.03 -0.11 -0.06 -0.15 -0.46 0.20 -0.02 0.11 -0.03 0.00 0.35 -0.14 -0.04 0.16 0.13 0.00 -0.06 -0.25 0.11 -0.07 0.02 0.10 -0.02 0.01 0.19 -0.10 0.07 0.02 0.15 -0.00 -0.10 0.18 0.14 -0.10 0.13 0.12 0.04 -0.21 0.00 0.06 -0.15 -0.00 -0.12 0.22 0.18 0.08 -0.15 -0.02 0.08 0.11 -0.04 0.03 0.14 -0.01 -0.03 0.14 0.04 -0.03 0.12 0.08 -0.02 0.14 0.05 0.22 -0.10 0.13 0.07 -0.02 0.12 0.28 -0.10 0.27 -0.17 -0.05 -0.01 -0.24 -0.01 -0.07 -0.11 -0.13 -0.06 -0.02 -0.05 -0.06 -0.05 -0.09 -0.06 0.12 0.11 -0.08 -0.20 -0.00 -0.12 0.01 0.06 -0.01 0.01 0.02 -0.01 -0.02 0.07 -0.01 0.15 -0.16 0.06 -0.17 0.21 -0.05 -0.17 0.13 -0.03 -0.05 0.04 0.05 0.02 0.07 0.00 -0.22 0.24 -0.03 -0.13 -0.08 0.10 0.04 -0.10 0.03 0.09 -0.03 -0.00 0.13 0.12 -0.05 0.06 0.12 -0.04 0.14 0.18 -0.03 -0.05 0.09 -0.04 -0.11 0.14 -0.05 -0.03 0.08 0.02 -0.20 -0.12 0.16 -0.18 -0.08 0.08 -0.38 -0.22 0.25 0.05 -0.05 -0.01 0.16 0.04 0.00 -0.03 -0.17 -0.04 0.13 -0.12 -0.04 -0.09 -0.12 0.13 -0.13 -0.07 0.08 -0.09 -0.12 0.11 -0.41 0.35 0.03 -0.00 0.05 0.03 -0.00 0.03 0.01 0.12 0.00 -0.04 -0.07 -0.09 0.14 -0.00 0.09 0.09 0.11 0.10 -0.12 -0.25 0.25 -0.02 -0.21 0.18 -0.04 -0.03 0.00 -0.21 0.01 -0.08 -0.08 -0.04 0.02 -0.23 -0.13 -0.14 0.11 -0.09 -0.09 0.10 -0.15 -0.13 0.07 -0.01 0.01 0.04 0.02 0.01 0.03 -0.04 0.01 0.06 0.11 -0.01 -0.02 0.08 -0.00 -0.04 0.09 -0.02 0.01 0.16 -0.02 -0.01 -0.13 0.02 0.07 -0.14 0.02 0.06 -0.04 -0.02 0.06 -0.04 -0.21 0.05 -0.02 0.04 -0.01 -0.01 0.08 0.05 -0.07 0.11 -0.01 -0.13 0.01 0.07 -0.01 0.03 -0.01 -0.11 0.08 -0.01 -0.16 -0.14 0.07 -0.10 -0.12 0.04 0.01 -0.05 -0.06 -0.01 -0.04 -0.07 0.00 -0.00 -0.08 0.36 -0.15 -0.03 0.22 -0.08 -0.04 0.45 -0.48 0.18 -0.01 0.11 0.02 0.00 0.10 0.03 0.04 0.14 -0.01 -0.02 0.05 -0.02 0.05 0.03 0.02 -0.05 -0.03 -0.09 0.03 0.05 0.01 0.09 0.19 0.31 0.03 0.15 0.24 0.09 0.17 0.19 -0.03 -0.17 -0.08 -0.02 -0.01 -0.10 -0.02 -0.06 -0.07 0.09 -0.09 -0.00 0.07 0.12 0.23 -0.07 -0.08 -0.24 0.09 0.14 -0.18 -0.17 -0.07 0.06 -0.20 -0.10 0.08 -0.10 -0.06 -0.03 -0.07 -0.01 -0.10 -0.14 -0.06 -0.10 0.06 0.21 -0.14 0.07 0.23 -0.14 0.06 0.14 -0.13 -0.03 -0.11 -0.06 -0.05 -0.10 -0.08 -0.05 -0.14 -0.06 0.04 -0.04 0.00 -0.03 -0.07 -0.02 0.11 0.06 0.04 -0.02 -0.03 -0.03 -0.01 -0.01 0.03 0.00 0.01 0.05 0.00 -0.02 0.02 -0.04 0.12 0.02 0.04 0.32 -0.08 0.04 0.29 -0.08 -0.01 -0.08 -0.03 -0.02 -0.04 -0.01 0.04 0.37 -0.00 0.04 -0.02 -0.05 0.08 0.05 0.08 0.16 -0.13 0.03 0.22 -0.30 -0.15 0.11 -0.20 -0.32 0.17 -0.14 -0.30 -0.03 0.00 -0.04 -0.01 0.10 -0.07 -0.04 0.02 -0.07 0.07 0.08 0.04 -0.00 0.06 0.08 -0.05 0.04 0.11 -0.07 -0.04 0.02 -0.14 -0.06 -0.00 -0.06 0.02 0.10 -0.09 -0.00 0.06 0.10 -0.01 0.10 0.07 -0.01 0.05 0.10 -0.02 0.07 0.02 -0.04 -0.02 -0.03 -0.08 -0.00 -0.02 0.09 0.07 -0.06 -0.16 0.06 0.08 -0.07 0.09 0.06 -0.16 -0.08 -0.11 -0.23 0.10 -0.02 -0.01 -0.02 -0.06 0.03 0.00 -0.02 0.06 -0.01 0.05 0.02 0.05 -0.03 -0.01 -0.00 -0.03 0.05 -0.01 0.02 0.03 -0.00 -0.05 0.14 -0.07 0.11 0.39 0.18 0.20 0.39 0.19 0.06 0.42 0.23 -0.01 -0.07 -0.06 0.00 0.04 -0.10 -0.04 -0.09 -0.02 -0.03 -0.14 -0.14 0.03 -0.06 -0.02 0.03 -0.04 -0.03 0.01 -0.06 -0.04 -0.23 0.16 -0.19 -0.01 0.24 -0.01 -0.02 0.19 -0.04 -0.01 0.03 0.03 0.05 -0.04 0.01 -0.03 0.28 0.05 -0.05 -0.06 0.08 -0.02 0.03 -0.06 -0.15 -0.15 0.02 -0.26 -0.20 0.31 -0.42 0.06 -0.11 -0.30 -0.06 0.20 -0.03 -0.02 -0.06 -0.04 0.06 -0.09 -0.02 0.00 -0.06 0.12 0.01 -0.01 0.01 0.04 -0.06 -0.06 -0.14 0.08 0.04 0.01 -0.01 0.09 0.02 0.00 0.03 -0.05 -0.10 0.06 -0.02 -0.04 -0.07 -0.13 0.04 -0.05 -0.07 0.10 -0.12 -0.19 -0.12 0.09 -0.03 0.11 -0.20 0.05 0.35 -0.23 0.04 0.25 0.01 0.01 -0.01 -0.01 -0.07 0.05 -0.16 -0.14 0.08 0.02 0.05 -0.04 0.05 -0.01 0.03 0.08 0.08 0.03 -0.01 0.07 -0.12 0.04 -0.09 0.15 0.04 0.02 -0.00 -0.00 0.08 -0.30 -0.10 0.10 -0.32 0.06 -0.04 -0.15 0.22 -0.04 -0.03 -0.00 0.01 -0.09 0.30 -0.22 -0.11 0.00 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 -0.03 0.01 0.00 -0.02 0.01 -0.01 -0.03 -0.01 -0.01 0.01 -0.00 0.06 0.02 0.02 0.06 -0.06 0.12 -0.01 -0.00 0.01 0.01 -0.02 0.01 -0.06 0.07 0.02 -0.01 -0.03 0.02 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.05 0.01 -0.02 -0.01 0.02 -0.01 -0.01 0.01 -0.05 0.07 0.00 -0.06 -0.05 0.03 -0.13 -0.09 -0.04 0.06 0.12 -0.16 0.29 0.65 0.51 -0.33 -0.00 0.00 -0.01 0.00 0.02 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 -0.10 0.04 0.02 -0.07 0.03 -0.01 -0.12 -0.04 -0.05 0.02 -0.00 0.23 0.00 0.13 0.24 -0.00 -0.08 -0.01 0.02 -0.01 0.06 -0.08 0.06 0.31 -0.11 0.01 -0.01 0.01 -0.00 -0.02 -0.00 -0.01 -0.04 0.00 -0.00 0.00 0.00 0.01 0.08 0.02 -0.02 -0.01 -0.06 -0.02 0.00 0.03 -0.13 0.09 0.02 -0.15 -0.04 0.06 -0.22 -0.17 0.05 0.00 -0.15 0.12 -0.15 -0.63 -0.20 0.25 -0.01 0.02 0.00 -0.01 0.01 -0.00 -0.04 -0.02 -0.01 -0.00 0.02 0.01 0.16 -0.11 0.22 0.17 -0.09 0.25 0.11 -0.13 0.16 0.20 0.06 0.11 -0.02 -0.03 -0.09 -0.02 -0.06 -0.05 -0.04 0.09 -0.02 0.22 -0.12 0.20 -0.08 0.02 -0.04 -0.06 0.03 0.02 0.28 0.01 0.10 0.26 0.01 0.15 -0.21 -0.01 -0.20 -0.31 0.00 -0.22 -0.17 0.03 -0.12 -0.01 -0.04 0.10 -0.02 -0.02 0.10 -0.02 0.05 0.08 0.01 -0.04 -0.03 -0.01 -0.03 -0.05 -0.05 -0.09 -0.00 -0.03 0.07 -0.01 -0.01 0.07 -0.00 -0.13 -0.07 -0.12 0.01 0.08 0.04 0.30 -0.11 0.08 0.21 -0.11 -0.11 0.23 -0.09 0.07 -0.23 0.01 -0.10 -0.09 -0.00 -0.01 -0.10 0.01 0.02 -0.03 0.07 -0.05 0.31 -0.14 0.17 -0.09 -0.01 -0.02 -0.02 0.04 -0.02 -0.21 0.00 -0.11 -0.26 0.00 -0.11 0.22 0.01 0.12 0.31 -0.04 0.21 0.17 0.02 0.02 -0.01 -0.03 0.01 -0.03 0.00 0.01 -0.03 0.17 -0.04 0.06 -0.07 -0.03 -0.01 -0.09 0.02 0.19 -0.03 -0.11 -0.04 0.05 -0.00 -0.04 0.05 -0.01 -0.13 -0.05 -0.06 -0.03 0.09 0.06 0.13 0.09 -0.14 0.18 0.08 -0.17 0.18 0.13 -0.09 0.09 -0.11 0.25 0.01 0.01 0.04 0.01 0.02 0.16 0.01 -0.00 -0.00 0.10 0.03 -0.13 -0.05 0.04 0.05 0.01 -0.22 0.17 -0.10 0.01 0.20 0.03 0.05 0.12 -0.06 -0.01 -0.06 -0.07 -0.04 -0.01 -0.05 0.01 -0.04 -0.03 -0.11 -0.03 0.14 -0.09 -0.05 -0.16 0.23 -0.34 -0.01 0.02 0.02 -0.19 0.16 -0.26 0.19 -0.32 -0.17 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 0.00 0.01 -0.01 0.04 0.06 -0.04 0.05 0.06 -0.01 0.05 0.03 0.08 -0.02 -0.15 0.01 -0.00 -0.00 0.01 0.02 0.17 -0.00 0.03 -0.02 -0.02 0.06 0.09 -0.06 0.05 0.04 0.02 0.41 -0.31 0.05 0.00 -0.08 0.01 -0.02 -0.06 0.02 -0.00 0.02 -0.03 0.00 0.01 0.03 0.04 0.03 -0.03 -0.08 -0.01 0.11 -0.07 -0.03 -0.10 -0.03 -0.18 -0.02 0.04 0.04 -0.21 0.23 -0.34 0.32 -0.39 -0.25 -0.01 0.01 0.01 0.03 -0.02 0.04 -0.03 -0.01 0.04 -0.03 -0.02 -0.05 -0.03 -0.16 -0.06 -0.03 -0.17 -0.06 -0.09 -0.19 -0.03 -0.31 0.17 0.17 0.01 -0.02 -0.09 0.01 -0.01 0.12 0.01 0.01 -0.02 0.02 -0.12 -0.03 -0.09 0.03 -0.07 0.03 -0.02 0.01 -0.03 -0.01 0.06 -0.01 -0.07 0.05 -0.00 0.00 -0.01 -0.06 0.05 -0.08 -0.00 0.03 -0.01 0.07 0.20 0.06 0.05 0.09 0.10 0.10 0.15 0.12 -0.02 0.03 0.04 -0.20 0.22 -0.35 0.33 -0.39 -0.26 0.01 0.00 0.01 0.02 -0.02 0.02 -0.00 -0.00 0.03 -0.01 -0.01 -0.02 0.07 -0.03 -0.06 0.06 -0.03 -0.10 0.02 -0.01 -0.06 -0.05 0.02 0.13 -0.00 -0.00 0.01 -0.01 -0.05 -0.10 -0.00 0.04 -0.05 0.09 0.02 0.04 0.02 0.08 0.15 0.04 0.58 -0.44 -0.03 -0.00 0.07 0.02 -0.00 0.04 -0.03 -0.00 -0.02 -0.09 -0.02 0.00 -0.01 0.05 0.02 0.01 0.01 -0.01 -0.09 -0.02 0.01 0.05 0.00 0.10 0.01 -0.01 -0.01 0.21 -0.13 0.23 -0.20 0.32 0.18 -0.01 0.02 0.01 0.07 -0.03 0.06 -0.03 0.01 0.07 -0.06 -0.04 -0.09 -0.00 0.00 0.01 0.00 0.03 0.02 -0.01 -0.01 -0.04 0.08 -0.05 -0.04 0.01 -0.04 -0.03 0.00 -0.16 0.04 -0.01 -0.01 0.01 0.00 0.01 0.02 -0.12 0.49 0.70 -0.02 -0.05 0.04 -0.01 0.00 -0.01 -0.00 0.02 -0.01 0.01 -0.01 -0.01 -0.18 -0.15 0.20 0.03 0.26 0.02 0.00 0.02 -0.04 -0.07 -0.13 0.02 0.05 -0.01 0.07 0.00 0.01 -0.00 0.05 0.04 -0.06 -0.05 -0.03 0.02 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.01 0.00 -0.02 0.02 0.00 0.01 0.01 -0.07 -0.02 0.00 0.04 -0.03 0.03 -0.09 -0.05 0.56 -0.34 0.06 0.00 0.03 -0.02 0.00 0.05 -0.03 -0.09 0.05 0.08 0.01 -0.03 0.13 0.03 -0.04 -0.11 -0.19 0.31 -0.17 -0.03 0.03 -0.00 0.04 0.32 -0.04 -0.02 -0.02 0.00 0.26 -0.14 0.20 -0.04 -0.17 -0.04 0.01 0.02 0.03 0.02 0.01 0.03 -0.01 0.16 -0.02 -0.00 -0.00 0.01 0.03 0.01 -0.03 0.04 -0.01 -0.02 -0.01 0.02 0.01 -0.09 -0.06 -0.00 0.05 0.07 -0.05 0.10 -0.06 -0.01 -0.05 -0.03 0.00 -0.01 0.06 0.07 0.02 -0.07 -0.03 0.65 -0.40 -0.02 0.00 0.02 -0.03 0.01 0.07 -0.01 0.07 -0.04 -0.07 -0.06 -0.07 -0.06 0.04 0.02 0.00 0.16 -0.15 0.06 -0.04 0.04 -0.01 0.02 0.33 -0.04 -0.03 -0.02 0.01 0.15 -0.17 0.25 -0.04 -0.09 0.01 0.02 0.03 0.02 0.06 -0.00 0.02 -0.02 0.19 -0.07 0.00 -0.01 -0.00 -0.06 -0.03 0.05 -0.01 0.01 0.01 0.01 -0.01 -0.00 0.08 0.05 0.01 -0.04 -0.06 0.04 -0.08 0.05 0.01 -0.05 -0.02 0.00 -0.05 0.05 0.01 0.07 -0.07 -0.03 -0.09 0.05 -0.09 -0.03 -0.01 0.00 -0.03 -0.05 0.09 -0.00 -0.02 0.01 -0.08 -0.05 0.03 -0.11 0.04 0.02 0.00 0.12 -0.10 0.01 -0.01 -0.00 0.01 -0.12 -0.00 0.02 0.00 0.00 -0.16 0.08 -0.12 0.04 0.11 0.03 0.05 -0.01 0.03 0.31 -0.06 0.01 -0.18 0.62 -0.49 0.01 -0.00 -0.02 0.03 -0.07 0.10 -0.16 0.09 0.10 -0.01 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.01 0.01 -0.00 0.02 -0.00 0.01 -0.06 -0.03 0.01 -0.09 -0.02 0.03 -0.04 -0.00 -0.01 0.07 0.01 -0.01 0.00 0.01 0.04 -0.01 0.04 -0.15 0.09 -0.04 0.05 0.06 0.05 -0.03 -0.02 0.13 0.69 -0.53 -0.01 -0.00 0.03 0.04 0.01 -0.01 -0.00 -0.00 -0.00 -0.04 0.03 -0.06 0.01 0.00 0.03 -0.01 0.02 -0.01 -0.10 0.02 0.00 0.07 -0.17 0.16 -0.00 -0.00 0.00 -0.12 0.02 -0.02 0.06 -0.08 -0.05 -0.01 -0.02 0.04 -0.02 0.14 -0.05 0.02 -0.07 -0.09 -0.01 0.02 0.11 -0.01 0.02 -0.00 -0.01 -0.06 -0.01 -0.02 0.03 0.02 -0.37 0.22 0.18 -0.00 0.02 -0.02 0.00 0.11 -0.00 0.00 -0.00 0.01 0.00 0.03 -0.02 0.07 0.05 0.07 0.01 0.05 -0.03 0.04 -0.04 -0.01 -0.10 0.04 0.07 -0.04 0.01 -0.01 0.41 -0.36 0.58 -0.09 -0.14 -0.10 0.01 -0.00 0.00 0.11 -0.02 -0.00 -0.05 0.07 -0.14 0.00 -0.00 -0.00 -0.06 -0.02 0.05 -0.01 0.01 0.01 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.04 0.02 0.02 -0.02 -0.06 0.00 -0.00 -0.10 -0.03 -0.03 -0.01 0.00 0.50 -0.13 -0.01 0.01 -0.00 -0.00 -0.00 0.02 0.55 -0.02 0.36 -0.04 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.08 0.02 -0.00 0.01 0.00 0.07 0.14 -0.21 -0.03 -0.11 -0.05 0.01 0.00 -0.01 -0.06 -0.13 0.04 0.02 0.15 0.03 0.00 -0.01 0.01 -0.31 -0.06 0.16 0.11 -0.02 -0.06 0.00 -0.01 -0.01 0.01 -0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.02 -0.01 0.01 -0.05 -0.13 -0.09 -0.11 0.04 0.09 0.01 -0.01 0.40 -0.00 -0.01 -0.01 0.00 0.13 0.15 -0.04 0.05 -0.00 0.06 0.06 0.06 0.02 -0.02 -0.02 -0.16 0.00 -0.02 -0.01 -0.00 -0.03 0.16 0.24 -0.13 0.01 -0.02 -0.00 -0.28 -0.03 0.01 0.12 0.12 0.24 -0.00 0.03 0.02 0.31 -0.03 -0.01 -0.11 -0.37 -0.22 0.01 0.00 -0.02 -0.28 -0.08 0.19 -0.07 0.01 0.04 0.03 -0.04 -0.01 0.01 -0.01 -0.07 0.05 -0.02 0.04 -0.04 0.01 0.02 0.01 0.01 0.02 -0.00 -0.08 0.01 -0.01 0.03 0.10 -0.01 -0.00 0.17 -0.00 -0.00 -0.01 0.02 0.26 0.02 0.06 -0.06 -0.12 0.01 -0.06 -0.13 0.21 -0.12 -0.05 0.33 -0.16 0.09 -0.02 0.00 -0.02 0.10 0.09 -0.09 0.02 -0.01 -0.02 -0.34 -0.14 0.17 0.19 0.19 0.36 -0.01 0.02 0.00 0.14 0.02 -0.01 -0.05 -0.20 -0.10 0.01 0.01 0.00 -0.21 -0.05 0.14 0.00 0.01 0.00 -0.12 0.03 0.06 -0.02 0.07 0.17 -0.04 0.12 -0.12 0.06 -0.16 0.01 -0.01 -0.00 0.00 0.02 -0.05 0.03 -0.08 0.02 -0.02 0.03 -0.01 0.06 -0.01 -0.02 0.01 -0.02 -0.12 0.10 0.10 0.17 -0.04 0.07 0.07 -0.03 -0.15 0.17 0.21 0.16 -0.02 0.14 0.00 0.00 -0.01 -0.05 0.10 0.02 0.01 0.00 0.02 0.38 0.26 -0.37 -0.14 -0.34 -0.30 0.00 0.01 0.01 0.15 -0.09 0.02 -0.05 -0.10 -0.13 0.00 0.01 -0.00 0.11 0.01 -0.02 -0.05 0.04 0.04 0.05 -0.02 0.12 -0.13 0.10 0.04 0.12 -0.10 -0.06 -0.12 -0.13 -0.03 -0.00 0.02 0.01 -0.07 -0.09 -0.07 -0.04 0.04 0.07 -0.06 0.02 0.51 -0.02 -0.01 0.00 -0.02 -0.04 0.04 0.04 -0.07 0.05 -0.02 0.01 -0.00 -0.04 0.16 0.24 0.11 0.01 0.02 -0.00 -0.02 -0.04 0.12 0.33 -0.11 -0.01 -0.01 0.02 0.20 0.24 -0.37 -0.02 -0.37 0.01 0.00 0.01 -0.00 0.13 -0.05 -0.00 -0.05 -0.09 -0.13 -0.00 -0.01 -0.00 0.13 0.01 -0.05 -0.03 0.02 0.02 -0.01 0.06 -0.02 -0.00 -0.04 0.03 -0.08 0.00 -0.01 0.06 0.06 -0.05 0.02 -0.01 0.00 0.06 -0.02 0.04 -0.01 -0.00 0.02 0.05 -0.02 -0.08 0.00 -0.01 0.00 -0.02 -0.21 0.20 -0.12 -0.05 -0.11 0.04 -0.04 -0.05 -0.28 0.18 0.13 -0.13 -0.06 -0.12 0.01 0.00 0.00 -0.11 0.02 0.08 -0.02 0.01 0.02 0.39 0.20 -0.27 -0.21 -0.26 -0.39 -0.01 0.02 0.00 0.14 -0.04 0.00 -0.05 -0.24 -0.08 0.01 0.01 -0.01 -0.08 -0.01 0.04 -0.06 -0.03 0.03 -0.08 -0.06 -0.04 0.12 0.04 -0.02 0.01 0.11 0.02 0.01 -0.05 0.12 -0.01 0.02 0.03 -0.07 -0.01 -0.05 0.08 -0.02 0.00 -0.11 0.05 0.41 0.01 0.01 0.00 0.00 -0.09 -0.19 -0.04 0.02 -0.05 -0.04 -0.03 0.04 0.04 0.01 0.03 -0.07 -0.05 -0.01 -0.00 -0.02 -0.03 0.15 0.21 -0.12 -0.01 -0.01 -0.01 -0.06 0.03 -0.06 0.13 -0.18 0.32 0.01 -0.04 -0.02 -0.34 0.06 -0.01 0.11 0.49 0.21 -0.01 0.00 0.02 0.19 0.07 -0.16 0.07 -0.03 -0.04 -0.01 -0.04 -0.00 0.02 0.03 -0.02 0.04 0.01 0.01 -0.03 -0.03 0.05 0.01 -0.01 -0.00 0.02 0.04 0.01 -0.00 -0.01 -0.01 0.01 -0.01 -0.31 0.00 0.01 -0.01 -0.00 -0.04 0.06 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.08 0.10 0.08 -0.01 -0.00 -0.00 -0.01 0.01 0.03 0.05 -0.28 -0.02 -0.02 0.02 -0.04 0.13 -0.02 0.04 0.25 -0.53 0.64 -0.00 0.01 0.01 0.09 -0.04 0.01 -0.03 -0.13 -0.05 0.00 0.00 -0.00 0.02 -0.00 -0.00 -0.02 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.03 0.00 -0.05 0.01 0.02 0.02 -0.01 -0.05 -0.04 0.01 0.01 -0.02 0.17 -0.24 -0.02 -0.01 -0.01 0.03 0.01 -0.01 0.30 -0.08 0.08 -0.03 -0.01 -0.02 -0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 -0.00 -0.00 -0.06 -0.02 0.03 -0.00 0.08 -0.01 0.00 0.02 0.02 0.24 -0.07 0.01 -0.10 -0.21 -0.22 -0.03 -0.02 0.02 0.67 0.13 -0.39 0.04 0.01 -0.02 -0.00 -0.01 -0.00 0.01 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.03 0.02 -0.01 0.01 -0.01 0.01 -0.04 0.17 -0.05 0.19 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.27 -0.17 -0.21 -0.11 -0.23 -0.07 0.02 0.02 0.05 -0.40 -0.17 -0.29 0.00 0.00 -0.00 0.02 -0.02 -0.01 0.01 0.00 -0.00 0.03 0.00 -0.01 -0.01 0.00 -0.04 -0.01 -0.00 -0.00 0.01 0.18 -0.06 -0.01 -0.06 -0.02 0.00 -0.00 -0.00 -0.03 -0.02 0.02 0.00 0.01 0.00 -0.03 -0.12 -0.01 -0.15 0.16 0.30 0.26 -0.19 0.09 0.14 0.27 -0.19 0.00 -0.00 -0.01 -0.18 -0.03 -0.22 0.19 -0.03 0.40 0.04 -0.02 -0.05 -0.01 -0.02 0.00 -0.01 -0.08 -0.19 0.01 0.02 0.00 -0.19 -0.19 0.09 0.05 0.06 0.15 0.02 0.01 0.01 -0.00 0.01 0.01 0.26 -0.19 -0.16 -0.01 0.01 0.01 0.07 -0.01 0.04 -0.05 0.01 -0.10 0.00 -0.01 0.01 -0.00 0.60 -0.18 -0.05 -0.07 -0.11 0.00 0.00 0.00 -0.07 -0.00 0.02 0.03 -0.02 -0.02 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.01 0.00 0.01 -0.24 0.20 -0.27 0.12 -0.05 -0.12 -0.01 0.00 0.04 0.01 0.00 -0.01 0.02 0.20 0.38 0.02 -0.00 -0.01 -0.16 -0.04 0.32 -0.04 -0.03 -0.09 -0.07 -0.08 0.00 -0.01 0.00 0.01 0.39 -0.23 -0.24 -0.01 0.01 0.01 0.08 -0.02 0.06 -0.07 0.03 -0.13 -0.01 0.01 -0.01 -0.01 -0.32 0.09 0.04 -0.01 0.12 -0.00 -0.01 -0.01 0.14 0.01 -0.05 -0.06 0.03 0.03 0.01 -0.01 -0.02 -0.00 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.09 -0.06 0.10 0.08 -0.01 0.18 0.00 0.00 -0.02 0.01 -0.02 -0.02 0.04 0.41 0.67 -0.01 0.01 0.01 -0.01 -0.10 -0.17 -0.00 0.02 0.04 0.07 0.05 0.01 0.01 -0.00 -0.00 -0.18 0.10 0.11 0.00 -0.00 -0.01 -0.03 0.01 -0.03 0.03 -0.02 0.06 -0.01 -0.02 -0.01 -0.10 0.33 -0.09 0.04 0.06 0.09 -0.01 -0.02 -0.01 0.23 0.01 -0.09 -0.10 0.05 0.05 -0.01 0.02 0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.35 0.00 0.51 -0.17 0.06 -0.06 0.03 0.05 -0.00 0.01 0.01 -0.01 -0.07 -0.10 -0.02 0.02 -0.00 -0.33 -0.41 -0.02 -0.01 -0.02 -0.04 0.23 0.08 0.08 0.01 -0.02 -0.00 -0.20 0.16 0.13 0.01 -0.00 -0.01 -0.04 0.01 -0.03 0.03 -0.01 0.05 -0.02 0.03 -0.01 0.08 -0.25 0.07 -0.01 -0.16 0.02 0.00 0.00 0.00 -0.03 -0.00 0.01 0.01 -0.00 -0.01 -0.07 0.04 0.08 0.02 -0.02 -0.04 0.02 -0.02 0.00 0.01 0.01 -0.01 0.00 0.00 0.02 0.01 -0.30 0.01 -0.28 0.10 0.01 0.05 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.02 0.03 -0.05 0.00 -0.01 0.21 0.13 -0.21 -0.01 -0.01 -0.02 0.47 0.10 0.17 -0.02 0.02 0.00 0.40 -0.26 -0.26 -0.01 0.01 0.01 0.08 -0.02 0.05 -0.06 0.02 -0.10 0.01 -0.01 -0.01 -0.03 -0.10 0.03 0.02 0.12 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.02 0.01 -0.16 -0.04 0.24 0.04 -0.03 -0.08 0.03 -0.01 -0.00 0.03 0.05 -0.05 -0.01 0.02 0.02 0.11 -0.26 0.13 -0.03 0.03 0.17 0.03 -0.02 0.03 0.00 0.01 0.00 -0.00 -0.05 -0.05 -0.09 -0.05 -0.00 0.10 -0.17 -0.48 -0.02 -0.02 -0.05 0.28 0.09 0.06 -0.02 0.02 -0.00 0.33 -0.20 -0.22 -0.01 0.00 0.01 0.05 -0.01 0.04 -0.04 0.01 -0.07 -0.00 0.01 -0.02 0.00 -0.31 0.08 0.03 0.06 0.04 0.00 -0.00 -0.00 -0.07 -0.00 0.05 0.01 -0.03 -0.01 0.04 0.36 -0.16 -0.01 -0.02 0.01 0.07 -0.07 0.04 -0.03 -0.07 0.05 0.01 -0.02 -0.00 -0.13 0.28 -0.15 -0.20 0.01 -0.46 -0.03 0.02 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.02 -0.03 -0.03 0.04 0.30 0.51 0.01 0.02 0.05 0.13 -0.09 0.09 0.01 -0.01 0.00 -0.15 0.11 0.10 0.00 -0.00 -0.00 -0.02 0.01 -0.02 0.02 -0.01 0.03 0.01 -0.01 0.03 -0.02 0.37 -0.09 -0.04 -0.05 -0.07 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.09 0.15 0.01 0.01 -0.02 -0.02 0.04 -0.04 0.01 0.00 -0.01 0.00 -0.03 0.02 0.00 0.07 0.30 0.08 0.05 -0.07 -0.29 -0.04 0.02 0.07 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.19 -0.14 -0.15 0.08 -0.08 0.03 0.01 0.01 0.02 -0.13 -0.15 -0.11 -0.00 -0.01 -0.01 0.07 -0.01 -0.06 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.01 0.02 0.00 0.19 -0.05 -0.03 -0.07 -0.04 0.00 -0.00 -0.00 -0.04 -0.01 0.03 -0.00 0.01 0.00 0.60 0.15 0.44 -0.01 -0.02 -0.05 -0.12 0.07 -0.06 -0.03 -0.02 -0.01 0.01 0.01 -0.01 -0.31 -0.37 -0.38 -0.15 0.11 0.48 0.07 -0.02 -0.16 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.02 -0.06 0.06 0.26 -0.01 -0.01 -0.03 -0.04 -0.06 -0.00 0.02 0.01 0.02 -0.30 0.13 0.21 0.01 -0.00 -0.01 -0.03 0.01 -0.02 0.02 -0.01 0.05 0.00 0.00 -0.02 -0.01 -0.27 0.06 0.04 0.12 0.05 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 0.04 0.04 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.14 0.01 -0.16 -0.06 0.01 -0.07 0.01 -0.00 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.09 0.02 0.01 -0.02 0.04 0.11 0.00 0.00 0.00 0.86 0.21 0.31 0.01 -0.00 0.00 -0.07 0.04 0.05 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.03 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 -0.00 0.10 -0.11 -0.11 -0.02 0.01 0.02 -0.01 0.02 0.00 -0.00 0.01 0.01 -0.02 -0.02 -0.06 0.36 0.19 0.41 0.12 0.01 0.50 -0.02 0.00 0.09 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 0.07 0.36 0.46 -0.00 -0.00 -0.01 0.11 -0.02 0.06 -0.01 -0.00 -0.01 0.08 -0.06 -0.07 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.03 -0.09 0.02 0.02 0.03 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 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 0.01 0.01 -0.01 0.01 0.01 0.12 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.13 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.00 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.00 0.00 -0.01 -0.01 -0.01 0.03 -0.06 0.02 -0.39 0.28 -0.54 -0.06 0.64 0.15 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 -0.03 0.10 -0.00 -0.01 -0.00 0.07 -0.22 0.12 -0.51 -0.00 0.00 -0.00 -0.00 -0.06 0.03 -0.00 -0.00 0.00 0.08 0.05 -0.06 0.05 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.04 0.04 0.31 0.60 -0.18 -0.02 -0.02 -0.00 0.23 0.05 -0.08 0.06 0.24 0.11 -0.00 -0.00 -0.00 0.03 -0.00 -0.01 0.01 0.01 0.03 0.00 -0.00 0.00 -0.02 0.01 -0.03 -0.00 0.03 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 0.04 0.00 -0.01 0.00 0.03 -0.07 0.04 -0.17 0.03 -0.03 0.02 0.04 0.47 -0.29 0.00 -0.00 0.00 0.02 0.01 -0.02 -0.45 0.12 -0.06 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.11 0.21 -0.06 0.03 0.02 0.01 -0.36 -0.07 0.10 -0.10 -0.36 -0.19 0.01 0.00 0.00 -0.11 -0.02 0.02 -0.03 -0.03 -0.08 -0.01 0.01 -0.00 0.08 -0.04 0.08 0.02 -0.11 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 -0.03 0.01 -0.01 0.01 -0.01 0.05 -0.03 0.12 0.02 -0.03 0.02 0.03 0.37 -0.22 0.00 0.00 -0.00 -0.05 -0.04 0.04 -0.36 0.10 -0.07 0.00 0.00 0.00 0.00 0.01 -0.01 -0.08 -0.15 0.04 -0.03 -0.03 -0.01 0.47 0.09 -0.14 0.12 0.45 0.24 0.02 0.01 0.01 -0.20 -0.03 0.04 -0.06 -0.05 -0.14 -0.00 0.00 -0.00 0.05 -0.03 0.05 0.01 -0.07 -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 -0.01 -0.00 0.01 -0.06 0.00 -0.05 0.07 -0.05 -0.03 0.02 -0.01 0.04 0.00 -0.01 0.01 0.01 0.16 -0.17 -0.00 -0.00 0.00 0.08 0.08 -0.05 -0.17 0.06 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.05 0.02 -0.00 -0.00 -0.00 0.07 0.01 -0.02 0.02 0.06 0.03 -0.05 -0.02 -0.02 0.72 0.10 -0.13 0.20 0.17 0.49 -0.00 0.00 0.00 0.02 -0.01 0.02 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 -0.01 -0.04 0.02 -0.28 0.51 -0.26 0.10 -0.08 0.27 0.03 -0.01 0.10 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.46 0.31 -0.38 0.00 -0.00 -0.00 -0.02 0.00 -0.01 0.01 0.00 -0.01 -0.09 -0.09 0.05 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 0.01 0.01 0.00 -0.00 -0.11 -0.04 0.02 -0.03 -0.02 -0.07 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 -0.04 0.02 0.01 -0.09 -0.49 -0.02 0.67 -0.25 -0.21 0.01 -0.00 -0.05 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.18 0.37 0.05 0.01 -0.00 0.00 0.01 -0.01 0.01 -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 0.01 0.01 -0.07 0.01 0.01 -0.03 -0.09 -0.06 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.06 0.04 0.39 0.02 -0.37 0.28 0.77 -0.07 0.01 0.01 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.08 0.08 -0.05 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.02 0.01 -0.04 -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 0.02 0.07 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 -0.07 0.05 0.01 0.50 -0.01 -0.43 -0.09 -0.32 0.03 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 0.50 -0.38 0.24 0.00 0.00 -0.00 0.02 -0.01 -0.00 0.01 -0.00 -0.00 -0.03 0.01 -0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 -0.03 -0.40 -0.02 0.33 0.15 0.42 -0.06 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.53 -0.43 0.23 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.04 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.04 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -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 -0.03 -0.08 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.22 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.03 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 -0.00 0.00 -0.00 -0.01 -0.02 -0.06 0.10 0.28 0.92 0.04 -0.00 -0.04 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.06 0.00 -0.06 -0.00 -0.00 0.00 -0.05 -0.05 -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 0.00 -0.00 -0.00 -0.03 0.00 -0.05 0.52 0.01 0.84 -0.00 -0.00 0.00 0.01 0.02 0.02 0.06 0.00 -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 -0.00 -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 -0.06 0.01 -0.00 0.96 -0.05 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 -0.05 0.03 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 -0.03 -0.06 -0.21 -0.02 0.00 0.01 0.00 0.01 0.00 -0.01 -0.08 -0.04 0.02 -0.01 0.03 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 0.09 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.02 0.01 0.10 -0.01 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 -0.02 0.07 0.86 0.44 -0.11 0.00 -0.17 -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 0.01 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 -0.04 -0.00 -0.05 -0.05 -0.01 0.02 -0.03 0.19 0.13 0.88 -0.06 -0.39 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.10 -0.05 0.01 -0.00 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 -0.00 0.00 0.00 -0.01 -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 0.01 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 -0.06 0.00 0.03 -0.03 -0.01 -0.04 0.91 -0.01 -0.42 -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 0.00 -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 0.02 -0.04 -0.05 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.36 0.58 0.73 -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 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.02 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 0.01 -0.00 -0.00 -0.00 0.54 0.84 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 -0.04 -0.05 -0.00 0.02 -0.02 0.05 0.00 -0.00 -0.00 -0.00 0.04 0.03 -0.02 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 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.04 0.00 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 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.05 -0.04 -0.03 0.82 0.52 -0.20 -0.01 0.08 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.03 0.01 -0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 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 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.02 -0.01 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 0.05 0.03 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.00 -0.06 -0.00 0.18 0.07 0.52 -0.12 0.82 -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 -0.02 -0.05 0.03 0.06 -0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.33 0.79 -0.51 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.02 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 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 11.00931 18.99840 18.99840 18.99840 194.07847 2601.62717 3266.99225 3937.75037 0.99321 0.11628 -0.00249 -0.11614 0.99272 0.03202 0.0062 -0.03151 0.99948 asymmetric 1 0.03329 0.02651 0.02200 0.69370 0.55242 0.45832 487111.7 48.73 55.42 63.91 77.49 90.60 93.09 111.67 119.98 166.59 190.73 239.18 252.00 305.38 311.65 332.60 337.78 343.31 431.97 437.73 450.10 460.22 485.90 513.59 517.46 542.37 562.44 588.01 634.65 700.13 707.42 720.13 725.51 741.78 748.12 788.60 835.09 1067.07 1119.45 1153.15 1180.28 1261.07 1276.36 1334.40 1421.33 1473.61 1501.63 1639.77 1956.68 2295.56 2315.89 2343.31 2357.46 2381.68 2473.97 2492.60 3642.14 3736.27 4014.99 4725.61 4776.33 4927.95 5251.63 5273.85 5484.26 5490.74 5496.71 5510.72 5513.86 5550.50 0.185531 0.206400 0.207344 0.135836 -859.886921 -859.866052 -859.865108 -859.936616 129.518 71.194 150.502 0.000 0.000 0.000 0.889 2.981 41.695 0.889 2.981 31.882 127.740 65.233 76.926 1 0.594 1.983 5.589 2 0.594 1.981 5.334 3 0.595 1.980 5.052 4 0.596 1.976 4.670 5 0.597 1.972 4.362 6 0.597 1.971 4.308 7 0.599 1.964 3.950 8 0.600 1.961 3.809 9 0.608 1.936 3.169 10 0.613 1.921 2.909 11 0.624 1.884 2.478 12 0.627 1.873 2.380 13 0.643 1.822 2.024 14 0.645 1.816 1.987 15 0.653 1.793 1.870 16 0.655 1.788 1.842 17 0.657 1.781 1.813 18 0.693 1.673 1.416 19 0.695 1.666 1.393 20 0.701 1.649 1.347 21 0.706 1.636 1.311 22 0.718 1.600 1.223 23 0.732 1.561 1.135 24 0.734 1.555 1.124 25 0.748 1.519 1.051 26 0.759 1.490 0.997 27 0.773 1.451 0.931 28 0.801 1.381 0.823 29 0.843 1.280 0.692 30 0.847 1.268 0.679 31 0.856 1.249 0.657 32 0.860 1.241 0.648 33 0.871 1.216 0.620 34 0.875 1.206 0.610 35 0.903 1.144 0.548 36 0.937 1.074 0.485 0.331126e-62 -62.480007 -143.865533 0.721566e+23 22.858276 52.633126 0.150455e-76 -76.822593 -176.890559 1 0.611170e+01 0.786162 1.810205 2 0.537205e+01 0.730140 1.681210 3 0.465632e+01 0.668043 1.538226 4 0.383671e+01 0.583959 1.344615 5 0.327814e+01 0.515628 1.187277 6 0.318995e+01 0.503784 1.160004 7 0.265440e+01 0.423966 0.976218 8 0.246835e+01 0.392407 0.903551 9 0.176662e+01 0.247142 0.569066 10 0.153688e+01 0.186640 0.429753 11 0.121373e+01 0.084122 0.193699 12 0.114866e+01 0.060192 0.138597 13 0.934915e+00 -0.029228 -0.067299 14 0.914487e+00 -0.038823 -0.089392 15 0.851561e+00 -0.069784 -0.160684 16 0.837168e+00 -0.077188 -0.177731 17 0.822279e+00 -0.084981 -0.195676 18 0.633336e+00 -0.198366 -0.456754 19 0.623591e+00 -0.205100 -0.472261 20 0.603455e+00 -0.219355 -0.505084 21 0.587732e+00 -0.230820 -0.531484 22 0.550618e+00 -0.259149 -0.596713 23 0.514505e+00 -0.288611 -0.664551 24 0.509747e+00 -0.292646 -0.673841 25 0.480651e+00 -0.318171 -0.732615 26 0.458956e+00 -0.338229 -0.778800 27 0.433323e+00 -0.363188 -0.836271 28 0.391560e+00 -0.407202 -0.937617 29 0.341741e+00 -0.466303 -1.073703 30 0.336730e+00 -0.472719 -1.088475 31 0.328218e+00 -0.483837 -1.114076 32 0.324700e+00 -0.488517 -1.124852 33 0.314354e+00 -0.502581 -1.157236 34 0.310437e+00 -0.508026 -1.169773 35 0.286841e+00 -0.542359 -1.248827 36 0.262427e+00 -0.580991 -1.337782 0.327861e+09 8.515690 19.608101 1 0.663212e+01 0.821652 1.891924 2 0.589527e+01 0.770504 1.774151 3 0.518309e+01 0.714589 1.645401 4 0.436915e+01 0.640397 1.474569 5 0.381606e+01 0.581615 1.339217 6 0.372890e+01 0.571580 1.316112 7 0.320108e+01 0.505296 1.163488 8 0.301848e+01 0.479789 1.104755 9 0.233601e+01 0.368475 0.848444 10 0.211617e+01 0.325550 0.749606 11 0.181269e+01 0.258322 0.594809 12 0.175277e+01 0.243724 0.561195 13 0.156022e+01 0.193186 0.444827 14 0.154225e+01 0.188155 0.433243 15 0.148750e+01 0.172457 0.397097 16 0.147512e+01 0.168826 0.388736 17 0.146236e+01 0.165055 0.380054 18 0.130692e+01 0.116248 0.267671 19 0.129929e+01 0.113706 0.261818 20 0.128368e+01 0.108458 0.249733 21 0.127164e+01 0.104364 0.240308 22 0.124376e+01 0.094737 0.218140 23 0.121744e+01 0.085446 0.196747 24 0.121403e+01 0.084230 0.193947 25 0.119356e+01 0.076844 0.176940 26 0.117871e+01 0.071405 0.164417 27 0.116164e+01 0.065072 0.149834 28 0.113507e+01 0.055024 0.126698 29 0.110563e+01 0.043610 0.100415 30 0.110282e+01 0.042503 0.097867 31 0.109810e+01 0.040643 0.093584 32 0.109618e+01 0.039882 0.091831 33 0.109061e+01 0.037669 0.086736 34 0.108853e+01 0.036842 0.084831 35 0.107644e+01 0.031988 0.073655 36 0.106468e+01 0.027221 0.062678 0.100000e+01 0.000000 0.000000 0.106272e+09 8.026420 18.481515 0.207093e+07 6.316166 14.543510 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1836 -0.7273 0.0636 4.2468 -70.8938 -82.4294 -61.2318 14.9312 -2.7461 12.2024 0.6245 -10.9111 10.2866 14.9312 -2.7461 12.2024 -34.2634 -54.0675 10.2908 -13.5565 -12.7479 21.6859 15.0915 11.4376 -16.4528 3.5582 -1345.3198 -1230.2594 -607.1527 185.2161 30.8942 44.0448 36.1840 -37.9932 60.1073 -432.9150 -331.8608 -270.1410 60.2141 -9.0912 0.7952 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0724519 1.153E-9 1.669E-5 0.1855311 0.2063999 -859.8660519 -859.8651077 -859.9366162 -7.804268,1.699609,6.104659,-12.7877458,3.7010614,6.6486367 C01 [X(B1F3H14O7)] 0.9257989 0.4049393 1.3306272 -1.3715498 -0.1477703 -0.1126232 -0.160284 -0.9196468 0.2139157 -0.0832946 0.2336295 -1.3803916 0.9624172 -0.3812408 0.5522397 -0.3817812 0.6132396 -0.3065276 0.5436615 -0.305656 0.8381833 0.50511 0.059835 -0.4394317 0.0600044 0.4293004 -0.1719148 -0.4471216 -0.1719343 1.489299 0.4187229 0.0011737 0.0331333 -0.0063884 0.3592426 0.0707405 0.0254088 0.0178364 0.3463253 -0.9844314 0.1718109 -0.1593023 0.1628359 -1.0397047 -0.1894757 -0.1655036 -0.1400642 -0.91997 0.7493562 0.0530764 0.2938354 0.0425436 0.4010722 0.0940913 0.3115354 0.1143095 0.6496683 -1.0269887 -0.255261 0.0091585 -0.2778419 -1.2494249 -0.3313129 0.0510881 -0.3528351 -1.245887 1.20266 0.6070747 0.0917879 0.6054435 0.8311329 0.0861697 0.0626482 0.066086 0.3530479 0.3850097 -0.0659188 0.0339753 -0.0429843 0.3598591 0.0455078 -0.0038177 0.0074086 0.4086223 0.3327301 0.0272457 -0.0310622 0.0093718 0.3975573 -0.0191288 -0.0684133 -0.005873 0.4181218 -1.0406772 0.1451524 -0.2804888 0.154427 -1.1103349 -0.0849 -0.2634689 -0.0734468 -0.8897945 0.4279239 0.0597072 0.0425161 0.0613923 0.9785137 0.2991847 0.0450047 0.3312711 0.4854956 -0.8719369 -0.0503951 -0.0877124 -0.0401793 -1.082245 -0.0195548 -0.1059739 -0.0325754 -0.7171329 0.3886711 -0.004806 0.0045511 0.0175905 0.4206313 -0.0460057 0.04527 -0.0579543 0.3049135 0.6748036 -0.0405077 0.1599129 -0.0388432 0.4237893 -0.0633777 0.1606286 -0.0753937 0.4233755 -0.858316 0.1383835 0.2855925 0.1433441 -1.0791138 0.0531279 0.2793715 0.0703495 -1.1454103 0.5246162 -0.2836494 -0.0929633 -0.2611969 1.0216901 0.1207167 -0.0630675 0.0793786 0.3808654 0.3778513 0.0096535 -0.029364 -0.022646 0.4026518 -0.0673955 -0.0487931 -0.0302665 0.3541157 -0.9522357 0.0875877 -0.1358394 0.0936087 -0.7051531 -0.0867048 -0.1391042 -0.0891271 -1.0057198 0.4911276 -0.0901775 -0.1407326 -0.1360624 0.4081557 0.1295346 -0.1222601 0.0742068 0.636264 0.3649324 -0.0805506 0.020222 -0.0364056 0.3274421 -0.0035806 0.0349605 0.0223527 0.420595 2.2904431 0.0069912 0.0181078 0.0341653 2.3135826 0.0139329 -0.0236671 0.1541939 2.4444749 -1.2078578 0.3797473 -0.1316726 0.37487 -0.8517969 0.0558855 -0.1180924 0.0229702 -0.6759948 -1.1112616 -0.3540522 -0.0510596 -0.3697985 -0.869358 -0.0440255 -0.0506311 -0.0824531 -0.6313269 -0.6711201 0.0068903 0.1472197 0.0148147 -0.7810825 0.2510969 0.1436319 0.2235868 -1.3417393 93.756672|-0.7280009|91.5641769|2.0300737|0.9499426|94.1189602 0.000019615 -0.000006752 0.000007280 -0.000023151 0.000021552 -0.000029506 0.000046691 0.000023531 -0.000032763 0.000019275 0.000007671 -0.000012949 -0.000014332 -0.000032124 -0.000005169 -0.000012029 -0.000010469 0.000000270 0.000024855 0.000039220 -0.000023764 -0.000001991 -0.000020811 0.000004821 -0.000009026 -0.000001455 -0.000012980 -0.000003308 0.000004870 0.000005905 0.000015053 -0.000013791 0.000004658 0.000016824 0.000013196 0.000003606 -0.000023053 -0.000010140 -0.000008822 0.000001738 0.000008485 0.000009570 -0.000000605 0.000001248 0.000013638 -0.000028799 -0.000032662 0.000005351 -0.000003099 0.000001853 -0.000002137 0.000022858 -0.000001944 -0.000014186 -0.000014533 -0.000017707 0.000015056 0.000001822 -0.000007844 0.000000599 -0.000019708 -0.000004284 0.000007706 -0.000010017 0.000018851 0.000047230 0.000000828 0.000006651 0.000004359 -0.000009979 0.000009730 0.000014194 0.000004075 0.000003125 -0.000001967 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2113,1.9789,1.307;.9353,1.5398,1.8865;.5925,2.1018,.3606;1.8331,.8295,3.6295;2.211,-.2172,-1.5725;1.499,-.5018,-2.1889;-1.7439,.3283,1.1283;-.574,1.3271,1.2405;2.0579,-.7263,-.7659;-2.5783,.8036,1.2253;2.0291,.822,2.6837;1.9345,-.1189,2.3943;1.6051,-1.6791,1.7339;2.3243,-2.0304,1.1935;.8525,-1.5766,1.1258;1.1943,2.2529,-1.037;1.5942,1.3714,-1.2468;.4718,2.3596,-1.6701;.0702,-.7082,-3.2423;-.6084,-.4387,-2.5982;-.1126,-1.6388,-3.423;-1.7435,-.5304,-.0363;-.5959,-1.3719,.0318;-2.9031,-1.3284,-.1118;-1.6488,.2267,-1.2528; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2113,1.9789,1.307;.9353,1.5398,1.8865;.5925,2.1018,.3606;1.8331,.8295,3.6295;2.211,-.2172,-1.5725;1.499,-.5018,-2.1889;-1.7439,.3283,1.1283;-.574,1.3271,1.2405;2.0579,-.7263,-.7659;-2.5783,.8036,1.2253;2.0291,.822,2.6837;1.9345,-.1189,2.3943;1.6051,-1.6791,1.7339;2.3243,-2.0304,1.1935;.8525,-1.5766,1.1258;1.1943,2.2529,-1.037;1.5942,1.3714,-1.2468;.4718,2.3596,-1.6701;.0702,-.7082,-3.2422;-.6084,-.4387,-2.5982;-.1126,-1.6388,-3.423;-1.7435,-.5304,-.0363;-.5959,-1.3719,.0318;-2.9031,-1.3284,-.1118;-1.6488,.2267,-1.2528; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF134 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 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 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 801.1016462217 25 25 25 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) -0.0249078196 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.026109 0.000000 1.027666 1.661856 0.000000 3.057021 2.085293 3.720669 0.000000 4.136853 4.084040 3.425516 5.319647 0.000000 4.475916 4.592943 3.755053 5.978047 0.983786 0.000000 2.564940 3.036544 3.031969 4.393332 4.820050 4.712681 0.000000 1.022690 1.655446 1.653768 3.427611 4.249005 4.404908 1.542326 0.000000 3.876277 3.664856 3.378556 4.668028 0.966027 1.545153 4.376479 3.894743 0.000000 3.028145 3.650294 3.533631 5.024024 5.639752 5.475874 0.965156 2.071608 5.272515 0.000000 2.557017 1.532044 3.016399 0.965851 4.385022 5.076980 4.110707 3.018898 3.781299 4.832698 0.000000 2.924472 2.001871 3.296717 1.560476 3.977684 4.619775 3.915740 3.116795 3.220500 4.752117 0.988854 0.000000 3.937768 3.291399 4.148022 3.152458 3.665553 4.096980 3.951176 3.745496 2.713256 4.891090 2.708728 1.725985 0.000000 4.533484 3.893075 4.557162 3.788644 3.309274 3.802400 4.702942 4.435634 2.368752 5.662827 3.231689 2.290829 0.965748 0.000000 3.617382 3.208971 3.766041 3.608190 3.312700 3.544002 3.220162 3.237133 2.398817 4.176709 3.092660 2.214717 0.973017 1.541705 0.000000 2.556564 3.020381 1.529202 4.920392 2.724311 3.001378 4.126236 3.028425 3.113704 4.631565 4.072881 4.236441 4.827756 4.959725 4.411276 0.000000 2.967053 3.206238 2.029915 4.912047 1.734982 2.098948 4.227490 3.299938 2.201501 4.882943 3.992451 3.948955 4.264929 4.249711 3.856077 0.990451 0.000000 3.012600 3.679145 2.050511 5.681480 3.110327 3.084161 4.106857 3.260571 3.585516 4.484135 4.872857 4.980109 5.402031 5.559108 4.843006 0.966511 1.554182 0.000000 5.285498 5.666263 4.598835 7.258973 2.759026 1.787111 4.844288 4.965162 3.175426 5.409153 6.426189 5.966090 5.297203 5.148323 4.521668 3.859419 3.260273 3.470528 0.000000 4.665569 5.139119 4.080496 6.808314 3.008335 2.147732 3.970497 4.225549 3.247918 4.476952 6.036927 5.611988 5.020493 5.050910 4.158973 3.596083 3.155021 3.139835 0.973589 0.000000 5.963705 6.276364 5.366968 7.721075 3.293037 2.326563 5.219704 5.545986 3.550108 5.801010 6.923438 6.351548 5.435566 5.234876 4.650421 4.748286 4.087805 4.404689 0.965404 1.538308 0.000000 3.452925 3.893540 3.541585 5.299024 4.253968 3.892116 1.447025 2.539423 3.875739 2.016943 4.843583 4.427815 3.958082 4.506639 3.030531 4.168877 4.027724 3.991127 3.687698 2.803632 3.918947 0.000000 3.675022 3.776611 3.686018 4.867125 3.433048 3.174485 2.326147 2.957385 2.845273 3.176007 4.328516 3.681635 2.799209 3.211007 1.826543 4.181732 3.735914 4.238004 3.406439 2.790781 3.498685 1.424743 0.000000 4.759305 5.191709 4.920196 6.409782 5.433465 4.937248 2.372051 3.782265 5.040011 2.537474 6.063474 5.580896 4.884008 5.433473 3.962022 5.520071 5.366840 5.236391 4.361748 3.498542 4.341386 1.409650 2.312115 0.000000 3.616989 4.272831 3.337964 6.026847 3.898339 3.363879 2.385162 2.929626 3.858026 2.708809 5.420046 5.124513 4.810362 5.183047 3.894255 3.497931 3.439086 3.036513 2.790499 1.826296 3.248050 1.435927 2.305278 2.300754 0.000000 BF3H14O7 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 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6227,-.5103,-1.6825;-2.378,-.5212,-.988;-1.2707,.4525,-1.7546;-3.9638,-1.3073,.1146;-.3757,2.5611,.7923;.6055,2.4894,.7815;.2919,-1.9507,-.7668;-.8605,-1.0908,-1.3247;-.6745,1.7893,1.2905;.6506,-2.4999,-1.4747;-3.4499,-.4895,.1061;-2.9177,-.4947,.9396;-1.7961,-.4868,2.2514;-1.8112,.3286,2.7687;-.905,-.5288,1.8629;-.7684,1.8954,-1.82;-.6405,2.1712,-.8774;.1182,1.8923,-2.2048;2.3441,2.2708,.4308;2.285,1.3938,.0123;2.8588,2.1295,1.2353;1.3322,-1.2422,-.0529;.7558,-.664,1.1148;2.3948,-2.0892,.322;1.8778,-.1705,-.8377; 0.6936971 0.5524167 0.4583178 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= 326 RedAO= T EigKep= 2.02D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.072451851983 -860.072451852 1 8.572679532148e+02 -3.641354903611e+03 1.122926997498e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT71S Tue Apr 25 06:03:24 2023 -24.64725 -24.64379 -24.63894 -19.17211 -19.13594 -19.13570 -19.13489 -19.13100 -19.12626 -19.12605 -6.85598 -1.19800 -1.15612 -1.15150 -1.07706 -1.02983 -1.02794 -1.01966 -1.01529 -1.01103 -1.00611 -0.58063 -0.57317 -0.57093 -0.54622 -0.54372 -0.54134 -0.54005 -0.53244 -0.52350 -0.50018 -0.49510 -0.44494 -0.42855 -0.42510 -0.42066 -0.41499 -0.41048 -0.40642 -0.39600 -0.39155 -0.38882 -0.38385 -0.37053 -0.36188 -0.34093 -0.33506 -0.33247 -0.32856 -0.32687 -0.32417 -0.00804 0.01851 0.02235 0.02889 0.06276 0.06751 0.07293 0.08395 0.10039 0.12150 0.12443 0.12978 0.13237 0.13908 0.13967 0.14454 0.15133 0.16734 0.16832 0.16987 0.17813 0.18360 0.19369 0.20207 0.21105 0.21326 0.21779 0.22183 0.22535 0.23111 0.24001 0.24590 0.25072 0.25799 0.26124 0.27016 0.27384 0.27740 0.28294 0.28740 0.29541 0.29743 0.30360 0.30707 0.31956 0.32265 0.33004 0.33705 0.34747 0.35637 0.36223 0.36805 0.37700 0.40279 0.41695 0.43333 0.44617 0.45812 0.48251 0.48849 0.50455 0.50843 0.51441 0.52454 0.53638 0.54162 0.56370 0.56438 0.56983 0.57986 0.60010 0.61613 0.62005 0.62352 0.63361 0.64447 0.67335 0.68571 0.70278 0.77113 0.93273 0.93405 0.95072 0.96125 0.97380 0.97940 0.98373 1.00087 1.00436 1.00880 1.01601 1.03268 1.05296 1.06214 1.07349 1.08044 1.08813 1.09808 1.10740 1.11063 1.12692 1.13975 1.19437 1.19773 1.22727 1.23838 1.26374 1.27829 1.28821 1.30447 1.31446 1.32942 1.33339 1.34784 1.35264 1.36166 1.36678 1.37660 1.38231 1.39182 1.39659 1.40475 1.42790 1.43993 1.45725 1.46281 1.47943 1.47989 1.50262 1.51310 1.52682 1.53524 1.54064 1.56067 1.59054 1.61955 1.62726 1.63936 1.66366 1.66792 1.68003 1.70340 1.73359 1.74850 1.76009 1.78146 1.78939 1.85823 1.88161 1.99476 2.00924 2.01771 2.02588 2.03419 2.04091 2.06169 2.08195 2.13928 2.14881 2.20649 2.23370 2.26499 2.27472 2.30203 2.34063 2.36613 2.41025 2.41473 2.45530 2.47416 2.56994 2.60453 2.61955 2.63670 2.66645 2.70045 2.70751 2.71888 2.73679 2.75199 2.77504 2.80566 2.85601 2.86630 3.07785 3.08770 3.09587 3.10848 3.12270 3.12950 3.14213 3.15350 3.15826 3.16825 3.17996 3.21096 3.22143 3.28353 3.28758 3.30369 3.30857 3.31170 3.32563 3.33671 3.50699 3.51884 3.67674 3.69788 3.70718 3.73020 3.73770 3.78101 3.80472 3.80720 3.81628 3.83747 3.84473 3.85219 3.86581 3.88487 3.89934 3.90780 3.91623 3.91976 3.92926 3.93469 3.95186 3.96718 4.09436 4.21714 4.23552 4.36399 4.64971 4.67200 4.96053 4.99214 4.99718 5.00201 5.02798 5.04283 5.13921 5.29446 5.37042 5.37849 5.39432 5.40467 5.43094 5.55034 5.63882 5.64135 5.65753 5.66296 5.68240 5.75795 5.75887 6.31207 6.34262 6.38378 6.40430 6.43096 6.45366 6.51386 6.62467 6.68390 14.55352 49.86116 49.88098 49.89926 49.91122 49.92294 49.94175 49.95415 66.83666 66.84418 66.85864 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 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.759977 0.543301 0.529260 0.333816 -0.694870 0.400642 -0.802146 0.531287 0.304222 0.332749 -0.755982 0.443406 -0.651500 0.311323 0.335860 -0.717489 0.417442 0.315660 -0.679939 0.330831 0.318066 0.970810 -0.471032 -0.442400 -0.443340 -0.00000 -4.1836 -0.7273 0.0636 4.2468 -70.8938 -82.4294 -61.2318 14.9311 -2.7461 12.2024 0.6245 -10.9111 10.2866 14.9311 -2.7461 12.2024 -34.2634 -54.0675 10.2908 -13.5565 -12.7479 21.6859 15.0915 11.4376 -16.4527 3.5582 -1345.3200 -1230.2594 -607.1527 185.2160 30.8942 44.0448 36.1840 -37.9932 60.1072 -432.9150 -331.8608 -270.1410 60.2141 -9.0912 0.7952 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF134 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0724519 RMSD=1.577e-09 Dipole=0.925799,0.4049396,1.330627 Quadrupole=-7.804265,1.699608,6.104657,-12.7877441,3.7010617,6.6486381 PG=C01 [X(B1F3H14O7)] 0 0.2112622604 1.9789286763 1.3070113772 0 0.9353230005 1.5398336139 1.8865202339 0 0.5924530578 2.101758174 0.3605950647 0 1.8331057515 0.8294622276 3.6294508601 0 2.2109868212 -0.2172166829 -1.5725023541 0 1.4990210651 -0.5018329841 -2.1888899051 0 -1.7438533013 0.3283187675 1.1283340027 0 -0.5739651763 1.3270889653 1.2405402018 0 2.0578555674 -0.726344447 -0.7659370006 0 -2.5782743233 0.8035683012 1.2253143377 0 2.0290770934 0.8219662809 2.6837195004 0 1.9344993603 -0.1188562269 2.3943414528 0 1.6050951547 -1.6790812948 1.7338745325 0 2.324303788 -2.0303915342 1.1935150649 0 0.8524698381 -1.5765538359 1.1257588295 0 1.1943364404 2.2529168916 -1.0370266247 0 1.5942021694 1.3713779808 -1.2467630529 0 0.4718196785 2.3595864885 -1.6700619135 0 0.0701749601 -0.7082259919 -3.2422502174 0 -0.6083944144 -0.438662408 -2.5982356905 0 -0.1125604396 -1.6387850142 -3.4230055479 0 -1.7435438196 -0.5304260365 -0.0363289437 0 -0.595886164 -1.3719284824 0.0318431946 0 -2.9031244914 -1.328417627 -0.1118034094 0 -1.6487776057 0.2266686125 -1.252763658 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2113,1.9789,1.307;.9353,1.5398,1.8865;.5925,2.1018,.3606;1.8331,.8295,3.6295;2.211,-.2172,-1.5725;1.499,-.5018,-2.1889;-1.7439,.3283,1.1283;-.574,1.3271,1.2405;2.0579,-.7263,-.7659;-2.5783,.8036,1.2253;2.0291,.822,2.6837;1.9345,-.1189,2.3943;1.6051,-1.6791,1.7339;2.3243,-2.0304,1.1935;.8525,-1.5766,1.1258;1.1943,2.2529,-1.037;1.5942,1.3714,-1.2468;.4718,2.3596,-1.6701;.0702,-.7082,-3.2422;-.6084,-.4387,-2.5982;-.1126,-1.6388,-3.423;-1.7435,-.5304,-.0363;-.5959,-1.3719,.0318;-2.9031,-1.3284,-.1118;-1.6488,.2267,-1.2528; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF134 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 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 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 801.1016462217 25 25 25 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) -0.0249078196 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.026109 0.000000 1.027666 1.661856 0.000000 3.057021 2.085293 3.720669 0.000000 4.136853 4.084040 3.425516 5.319647 0.000000 4.475916 4.592943 3.755053 5.978047 0.983786 0.000000 2.564940 3.036544 3.031969 4.393332 4.820050 4.712681 0.000000 1.022690 1.655446 1.653768 3.427611 4.249005 4.404908 1.542326 0.000000 3.876277 3.664856 3.378556 4.668028 0.966027 1.545153 4.376479 3.894743 0.000000 3.028145 3.650294 3.533631 5.024024 5.639752 5.475874 0.965156 2.071608 5.272515 0.000000 2.557017 1.532044 3.016399 0.965851 4.385022 5.076980 4.110707 3.018898 3.781299 4.832698 0.000000 2.924472 2.001871 3.296717 1.560476 3.977684 4.619775 3.915740 3.116795 3.220500 4.752117 0.988854 0.000000 3.937768 3.291399 4.148022 3.152458 3.665553 4.096980 3.951176 3.745496 2.713256 4.891090 2.708728 1.725985 0.000000 4.533484 3.893075 4.557162 3.788644 3.309274 3.802400 4.702942 4.435634 2.368752 5.662827 3.231689 2.290829 0.965748 0.000000 3.617382 3.208971 3.766041 3.608190 3.312700 3.544002 3.220162 3.237133 2.398817 4.176709 3.092660 2.214717 0.973017 1.541705 0.000000 2.556564 3.020381 1.529202 4.920392 2.724311 3.001378 4.126236 3.028425 3.113704 4.631565 4.072881 4.236441 4.827756 4.959725 4.411276 0.000000 2.967053 3.206238 2.029915 4.912047 1.734982 2.098948 4.227490 3.299938 2.201501 4.882943 3.992451 3.948955 4.264929 4.249711 3.856077 0.990451 0.000000 3.012600 3.679145 2.050511 5.681480 3.110327 3.084161 4.106857 3.260571 3.585516 4.484135 4.872857 4.980109 5.402031 5.559108 4.843006 0.966511 1.554182 0.000000 5.285498 5.666263 4.598835 7.258973 2.759026 1.787111 4.844288 4.965162 3.175426 5.409153 6.426189 5.966090 5.297203 5.148323 4.521668 3.859419 3.260273 3.470528 0.000000 4.665569 5.139119 4.080496 6.808314 3.008335 2.147732 3.970497 4.225549 3.247918 4.476952 6.036927 5.611988 5.020493 5.050910 4.158973 3.596083 3.155021 3.139835 0.973589 0.000000 5.963705 6.276364 5.366968 7.721075 3.293037 2.326563 5.219704 5.545986 3.550108 5.801010 6.923438 6.351548 5.435566 5.234876 4.650421 4.748286 4.087805 4.404689 0.965404 1.538308 0.000000 3.452925 3.893540 3.541585 5.299024 4.253968 3.892116 1.447025 2.539423 3.875739 2.016943 4.843583 4.427815 3.958082 4.506639 3.030531 4.168877 4.027724 3.991127 3.687698 2.803632 3.918947 0.000000 3.675022 3.776611 3.686018 4.867125 3.433048 3.174485 2.326147 2.957385 2.845273 3.176007 4.328516 3.681635 2.799209 3.211007 1.826543 4.181732 3.735914 4.238004 3.406439 2.790781 3.498685 1.424743 0.000000 4.759305 5.191709 4.920196 6.409782 5.433465 4.937248 2.372051 3.782265 5.040011 2.537474 6.063474 5.580896 4.884008 5.433473 3.962022 5.520071 5.366840 5.236391 4.361748 3.498542 4.341386 1.409650 2.312115 0.000000 3.616989 4.272831 3.337964 6.026847 3.898339 3.363879 2.385162 2.929626 3.858026 2.708809 5.420046 5.124513 4.810362 5.183047 3.894255 3.497931 3.439086 3.036513 2.790499 1.826296 3.248050 1.435927 2.305278 2.300754 0.000000 BF3H14O7 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 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6227,-.5103,-1.6825;-2.378,-.5212,-.988;-1.2707,.4525,-1.7546;-3.9638,-1.3073,.1146;-.3757,2.5611,.7923;.6055,2.4894,.7815;.2919,-1.9507,-.7668;-.8605,-1.0908,-1.3247;-.6745,1.7893,1.2905;.6506,-2.4999,-1.4747;-3.4499,-.4895,.1061;-2.9177,-.4947,.9396;-1.7961,-.4868,2.2514;-1.8112,.3286,2.7687;-.905,-.5288,1.8629;-.7684,1.8954,-1.82;-.6405,2.1712,-.8774;.1182,1.8923,-2.2048;2.3441,2.2708,.4308;2.285,1.3938,.0123;2.8588,2.1295,1.2353;1.3322,-1.2422,-.0529;.7558,-.664,1.1148;2.3948,-2.0892,.322;1.8778,-.1705,-.8377; 0.6936971 0.5524167 0.4583178 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= 326 RedAO= T EigKep= 2.02D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.072451851983 -860.072451852 1 8.572679532148e+02 -3.641354903611e+03 1.122926997498e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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 7.7355 160.28 0.0455 0.000 51 52 0.67378 51 53 0.16083 -859.788177552 2 Singlet-A 7.8087 158.78 0.0218 0.000 49 53 -0.10670 50 52 0.66965 50 53 -0.11205 3 Singlet-A 7.8500 157.94 0.0517 0.000 49 52 0.65888 49 54 0.13654 50 53 -0.12343 4 Singlet-A 7.9323 156.30 0.0778 0.000 47 52 -0.10433 48 52 0.64544 48 53 0.15799 48 54 -0.14864 5 Singlet-A 8.0866 153.32 0.0347 0.000 47 52 0.66108 47 55 -0.10557 48 52 0.10193 6 Singlet-A 8.2622 150.06 0.0616 0.000 46 52 0.65786 46 54 -0.10792 47 54 0.12417 7 Singlet-A 8.5350 145.27 0.0084 0.000 49 53 0.22334 50 52 0.16481 50 53 0.61302 8 Singlet-A 8.6841 142.77 0.0028 0.000 51 52 -0.12878 51 53 0.55275 51 54 -0.33177 51 55 0.12712 9 Singlet-A 8.7010 142.49 0.0157 0.000 49 52 0.17361 49 53 -0.14076 49 54 -0.36534 50 54 0.20075 51 52 -0.11986 51 53 0.24175 51 54 0.41454 10 Singlet-A 8.7827 141.17 0.0348 0.000 45 52 0.57611 45 53 -0.11146 49 54 0.22274 50 54 0.27396 51 54 0.11818 11 Singlet-A 8.7867 141.10 0.0063 0.000 45 52 -0.19451 50 54 0.56919 51 53 -0.18040 51 54 -0.26234 12 Singlet-A 8.8009 140.88 0.0006 0.000 45 52 -0.28059 49 53 0.13219 49 54 0.43748 50 53 -0.13730 50 54 0.14161 51 53 0.17898 51 54 0.29780 51 55 -0.11158 13 Singlet-A 8.8368 140.31 0.0092 0.000 45 52 -0.11124 48 52 -0.19118 48 53 0.42779 48 54 -0.21448 49 53 -0.36668 49 54 0.16108 50 53 0.11063 14 Singlet-A 8.8612 139.92 0.0178 0.000 48 52 -0.13211 48 53 0.35825 48 54 -0.17220 49 53 0.49355 49 54 -0.15301 50 53 -0.16936 15 Singlet-A 8.9460 138.59 0.0110 0.000 49 54 0.10788 50 55 0.20199 51 54 0.11204 51 55 0.61659 16 Singlet-A 8.9700 138.22 0.0026 0.000 49 55 0.14337 50 55 0.64942 51 55 -0.16677 17 Singlet-A 8.9843 138.00 0.0132 0.000 44 52 0.13457 46 52 -0.10500 47 53 -0.22633 47 54 0.21921 48 53 0.23658 48 54 0.51359 48 56 -0.10942 18 Singlet-A 9.0051 137.68 0.0035 0.000 44 52 0.59906 47 53 0.23348 47 54 -0.20217 48 53 0.10175 19 Singlet-A 9.0184 137.48 0.0060 0.000 44 52 -0.29002 47 53 0.33512 47 54 -0.30144 48 53 0.20698 48 54 0.32446 51 55 0.10619 20 Singlet-A 9.0533 136.95 0.0052 0.000 47 53 0.32258 47 54 0.26577 49 55 0.52043 50 55 -0.10193 PT3898.900S Tue Apr 25 06:11:33 2023 -24.64725 -24.64379 -24.63894 -19.17211 -19.13594 -19.13570 -19.13489 -19.13100 -19.12626 -19.12605 -6.85598 -1.19800 -1.15612 -1.15150 -1.07706 -1.02983 -1.02794 -1.01966 -1.01529 -1.01103 -1.00611 -0.58063 -0.57317 -0.57093 -0.54622 -0.54372 -0.54134 -0.54005 -0.53244 -0.52350 -0.50018 -0.49510 -0.44494 -0.42855 -0.42510 -0.42066 -0.41499 -0.41048 -0.40642 -0.39600 -0.39155 -0.38882 -0.38385 -0.37053 -0.36188 -0.34093 -0.33506 -0.33247 -0.32856 -0.32687 -0.32417 -0.00804 0.01851 0.02235 0.02889 0.06276 0.06751 0.07293 0.08395 0.10039 0.12150 0.12443 0.12978 0.13237 0.13908 0.13967 0.14454 0.15133 0.16734 0.16832 0.16987 0.17813 0.18360 0.19369 0.20207 0.21105 0.21326 0.21779 0.22183 0.22535 0.23111 0.24001 0.24590 0.25072 0.25799 0.26124 0.27016 0.27384 0.27740 0.28294 0.28740 0.29541 0.29743 0.30360 0.30707 0.31956 0.32265 0.33004 0.33705 0.34747 0.35637 0.36223 0.36805 0.37700 0.40279 0.41695 0.43333 0.44617 0.45812 0.48251 0.48849 0.50455 0.50843 0.51441 0.52454 0.53638 0.54162 0.56370 0.56438 0.56983 0.57986 0.60010 0.61613 0.62005 0.62352 0.63361 0.64447 0.67335 0.68571 0.70278 0.77113 0.93273 0.93405 0.95072 0.96125 0.97380 0.97940 0.98373 1.00087 1.00436 1.00880 1.01601 1.03268 1.05296 1.06214 1.07349 1.08044 1.08813 1.09808 1.10740 1.11063 1.12692 1.13975 1.19437 1.19773 1.22727 1.23838 1.26374 1.27829 1.28821 1.30447 1.31446 1.32942 1.33339 1.34784 1.35264 1.36166 1.36678 1.37660 1.38231 1.39182 1.39659 1.40475 1.42790 1.43993 1.45725 1.46281 1.47943 1.47989 1.50262 1.51310 1.52682 1.53524 1.54064 1.56067 1.59054 1.61955 1.62726 1.63936 1.66366 1.66792 1.68003 1.70340 1.73359 1.74850 1.76009 1.78146 1.78939 1.85823 1.88161 1.99476 2.00924 2.01771 2.02588 2.03419 2.04091 2.06169 2.08195 2.13928 2.14881 2.20649 2.23370 2.26499 2.27472 2.30203 2.34063 2.36613 2.41025 2.41473 2.45530 2.47416 2.56994 2.60453 2.61955 2.63670 2.66645 2.70045 2.70751 2.71888 2.73679 2.75199 2.77504 2.80566 2.85601 2.86630 3.07785 3.08770 3.09587 3.10848 3.12270 3.12950 3.14213 3.15350 3.15826 3.16825 3.17996 3.21096 3.22143 3.28353 3.28758 3.30369 3.30857 3.31170 3.32563 3.33671 3.50699 3.51884 3.67674 3.69788 3.70718 3.73020 3.73770 3.78101 3.80472 3.80720 3.81628 3.83747 3.84473 3.85219 3.86581 3.88487 3.89934 3.90780 3.91623 3.91976 3.92926 3.93469 3.95186 3.96718 4.09436 4.21714 4.23552 4.36399 4.64971 4.67200 4.96053 4.99214 4.99718 5.00201 5.02798 5.04283 5.13921 5.29446 5.37042 5.37849 5.39432 5.40467 5.43094 5.55034 5.63882 5.64135 5.65753 5.66296 5.68240 5.75795 5.75887 6.31207 6.34262 6.38378 6.40430 6.43096 6.45366 6.51386 6.62467 6.68390 14.55352 49.86116 49.88098 49.89926 49.91122 49.92294 49.94175 49.95415 66.83666 66.84418 66.85864 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 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.759977 0.543301 0.529260 0.333816 -0.694870 0.400642 -0.802146 0.531287 0.304222 0.332749 -0.755982 0.443406 -0.651500 0.311323 0.335860 -0.717489 0.417442 0.315660 -0.679939 0.330831 0.318066 0.970810 -0.471032 -0.442400 -0.443340 -0.00000 -4.1836 -0.7273 0.0636 4.2468 -70.8938 -82.4294 -61.2318 14.9311 -2.7461 12.2024 0.6245 -10.9111 10.2866 14.9311 -2.7461 12.2024 -34.2634 -54.0675 10.2908 -13.5565 -12.7479 21.6859 15.0915 11.4376 -16.4527 3.5582 -1345.3200 -1230.2594 -607.1527 185.2160 30.8942 44.0448 36.1840 -37.9932 60.1072 -432.9150 -331.8608 -270.1410 60.2141 -9.0912 0.7952 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF134 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0724519 RMSD=1.577e-09 PG=C01 [X(B1F3H14O7)] 0 0.2112622604 1.9789286763 1.3070113772 0 0.9353230005 1.5398336139 1.8865202339 0 0.5924530578 2.101758174 0.3605950647 0 1.8331057515 0.8294622276 3.6294508601 0 2.2109868212 -0.2172166829 -1.5725023541 0 1.4990210651 -0.5018329841 -2.1888899051 0 -1.7438533013 0.3283187675 1.1283340027 0 -0.5739651763 1.3270889653 1.2405402018 0 2.0578555674 -0.726344447 -0.7659370006 0 -2.5782743233 0.8035683012 1.2253143377 0 2.0290770934 0.8219662809 2.6837195004 0 1.9344993603 -0.1188562269 2.3943414528 0 1.6050951547 -1.6790812948 1.7338745325 0 2.324303788 -2.0303915342 1.1935150649 0 0.8524698381 -1.5765538359 1.1257588295 0 1.1943364404 2.2529168916 -1.0370266247 0 1.5942021694 1.3713779808 -1.2467630529 0 0.4718196785 2.3595864885 -1.6700619135 0 0.0701749601 -0.7082259919 -3.2422502174 0 -0.6083944144 -0.438662408 -2.5982356905 0 -0.1125604396 -1.6387850142 -3.4230055479 0 -1.7435438196 -0.5304260365 -0.0363289437 0 -0.595886164 -1.3719284824 0.0318431946 0 -2.9031244914 -1.328417627 -0.1118034094 0 -1.6487776057 0.2266686125 -1.252763658 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2113,1.9789,1.307;.9353,1.5398,1.8865;.5925,2.1018,.3606;1.8331,.8295,3.6295;2.211,-.2172,-1.5725;1.499,-.5018,-2.1889;-1.7439,.3283,1.1283;-.574,1.3271,1.2405;2.0579,-.7263,-.7659;-2.5783,.8036,1.2253;2.0291,.822,2.6837;1.9345,-.1189,2.3943;1.6051,-1.6791,1.7339;2.3243,-2.0304,1.1935;.8525,-1.5766,1.1258;1.1943,2.2529,-1.037;1.5942,1.3714,-1.2468;.4718,2.3596,-1.6701;.0702,-.7082,-3.2422;-.6084,-.4387,-2.5982;-.1126,-1.6388,-3.423;-1.7435,-.5304,-.0363;-.5959,-1.3719,.0318;-2.9031,-1.3284,-.1118;-1.6488,.2267,-1.2528; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF134 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 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 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 801.1016462217 25 25 25 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) -0.0249078196 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.026109 0.000000 1.027666 1.661856 0.000000 3.057021 2.085293 3.720669 0.000000 4.136853 4.084040 3.425516 5.319647 0.000000 4.475916 4.592943 3.755053 5.978047 0.983786 0.000000 2.564940 3.036544 3.031969 4.393332 4.820050 4.712681 0.000000 1.022690 1.655446 1.653768 3.427611 4.249005 4.404908 1.542326 0.000000 3.876277 3.664856 3.378556 4.668028 0.966027 1.545153 4.376479 3.894743 0.000000 3.028145 3.650294 3.533631 5.024024 5.639752 5.475874 0.965156 2.071608 5.272515 0.000000 2.557017 1.532044 3.016399 0.965851 4.385022 5.076980 4.110707 3.018898 3.781299 4.832698 0.000000 2.924472 2.001871 3.296717 1.560476 3.977684 4.619775 3.915740 3.116795 3.220500 4.752117 0.988854 0.000000 3.937768 3.291399 4.148022 3.152458 3.665553 4.096980 3.951176 3.745496 2.713256 4.891090 2.708728 1.725985 0.000000 4.533484 3.893075 4.557162 3.788644 3.309274 3.802400 4.702942 4.435634 2.368752 5.662827 3.231689 2.290829 0.965748 0.000000 3.617382 3.208971 3.766041 3.608190 3.312700 3.544002 3.220162 3.237133 2.398817 4.176709 3.092660 2.214717 0.973017 1.541705 0.000000 2.556564 3.020381 1.529202 4.920392 2.724311 3.001378 4.126236 3.028425 3.113704 4.631565 4.072881 4.236441 4.827756 4.959725 4.411276 0.000000 2.967053 3.206238 2.029915 4.912047 1.734982 2.098948 4.227490 3.299938 2.201501 4.882943 3.992451 3.948955 4.264929 4.249711 3.856077 0.990451 0.000000 3.012600 3.679145 2.050511 5.681480 3.110327 3.084161 4.106857 3.260571 3.585516 4.484135 4.872857 4.980109 5.402031 5.559108 4.843006 0.966511 1.554182 0.000000 5.285498 5.666263 4.598835 7.258973 2.759026 1.787111 4.844288 4.965162 3.175426 5.409153 6.426189 5.966090 5.297203 5.148323 4.521668 3.859419 3.260273 3.470528 0.000000 4.665569 5.139119 4.080496 6.808314 3.008335 2.147732 3.970497 4.225549 3.247918 4.476952 6.036927 5.611988 5.020493 5.050910 4.158973 3.596083 3.155021 3.139835 0.973589 0.000000 5.963705 6.276364 5.366968 7.721075 3.293037 2.326563 5.219704 5.545986 3.550108 5.801010 6.923438 6.351548 5.435566 5.234876 4.650421 4.748286 4.087805 4.404689 0.965404 1.538308 0.000000 3.452925 3.893540 3.541585 5.299024 4.253968 3.892116 1.447025 2.539423 3.875739 2.016943 4.843583 4.427815 3.958082 4.506639 3.030531 4.168877 4.027724 3.991127 3.687698 2.803632 3.918947 0.000000 3.675022 3.776611 3.686018 4.867125 3.433048 3.174485 2.326147 2.957385 2.845273 3.176007 4.328516 3.681635 2.799209 3.211007 1.826543 4.181732 3.735914 4.238004 3.406439 2.790781 3.498685 1.424743 0.000000 4.759305 5.191709 4.920196 6.409782 5.433465 4.937248 2.372051 3.782265 5.040011 2.537474 6.063474 5.580896 4.884008 5.433473 3.962022 5.520071 5.366840 5.236391 4.361748 3.498542 4.341386 1.409650 2.312115 0.000000 3.616989 4.272831 3.337964 6.026847 3.898339 3.363879 2.385162 2.929626 3.858026 2.708809 5.420046 5.124513 4.810362 5.183047 3.894255 3.497931 3.439086 3.036513 2.790499 1.826296 3.248050 1.435927 2.305278 2.300754 0.000000 BF3H14O7 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 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6227,-.5103,-1.6825;-2.378,-.5212,-.988;-1.2707,.4525,-1.7546;-3.9638,-1.3073,.1146;-.3757,2.5611,.7923;.6055,2.4894,.7815;.2919,-1.9507,-.7668;-.8605,-1.0908,-1.3247;-.6745,1.7893,1.2905;.6506,-2.4999,-1.4747;-3.4499,-.4895,.1061;-2.9177,-.4947,.9396;-1.7961,-.4868,2.2514;-1.8112,.3286,2.7687;-.905,-.5288,1.8629;-.7684,1.8954,-1.82;-.6405,2.1712,-.8774;.1182,1.8923,-2.2048;2.3441,2.2708,.4308;2.285,1.3938,.0123;2.8588,2.1295,1.2353;1.3322,-1.2422,-.0529;.7558,-.664,1.1148;2.3948,-2.0892,.322;1.8778,-.1705,-.8377; 0.6936971 0.5524167 0.4583178 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= 555 RedAO= T EigKep= 5.13D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 614 614 614 614 614 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.077862166354 -860.113075810107 -0.035213643753 -860.113236315285 -0.000160505177 -860.113390307548 -0.000153992263 -860.113398783669 -0.000008476121 -860.113399663341 -0.000000879672 -860.113399680487 -0.000000017147 -860.113399688407 -0.000000007919 -860.113399688399 0.000000000008 -860.113399688 9 8.571490647313e+02 -3.641651208406e+03 1.123301242940e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1355.200S Tue Apr 25 06:14:23 2023 -24.64538 -24.64189 -24.63707 -19.17149 -19.13571 -19.13535 -19.13459 -19.13063 -19.12599 -19.12419 -6.84576 -1.19429 -1.15318 -1.14849 -1.07596 -1.02873 -1.02672 -1.01839 -1.01395 -1.00864 -1.00475 -0.57752 -0.57170 -0.56970 -0.54471 -0.54234 -0.53971 -0.53871 -0.53095 -0.52089 -0.49729 -0.49217 -0.44411 -0.42779 -0.42432 -0.42015 -0.41392 -0.41033 -0.40634 -0.39560 -0.39149 -0.38809 -0.38330 -0.36975 -0.36081 -0.34108 -0.33512 -0.33267 -0.32856 -0.32635 -0.32435 -0.00843 0.01793 0.02163 0.02837 0.06097 0.06575 0.07065 0.08238 0.09859 0.11952 0.12243 0.12713 0.13066 0.13671 0.13756 0.14008 0.14753 0.16340 0.16505 0.16801 0.17568 0.18022 0.19053 0.19803 0.20655 0.20912 0.21332 0.21720 0.22054 0.22562 0.23574 0.23796 0.24156 0.24836 0.25034 0.25657 0.26302 0.27127 0.27627 0.27881 0.28999 0.29257 0.29640 0.30133 0.30597 0.31187 0.31858 0.32676 0.32679 0.34546 0.35297 0.35842 0.36695 0.38964 0.39819 0.40346 0.41790 0.42989 0.43701 0.44394 0.45967 0.47557 0.48933 0.49327 0.49765 0.50629 0.51581 0.52459 0.52887 0.53804 0.54918 0.55435 0.55905 0.56536 0.57117 0.58384 0.59038 0.60088 0.60655 0.62069 0.62167 0.63270 0.64960 0.66175 0.66537 0.67768 0.68107 0.69620 0.70092 0.70707 0.72814 0.73456 0.75169 0.76400 0.79262 0.79710 0.81618 0.82052 0.83319 0.84414 0.84763 0.86090 0.86700 0.87182 0.89166 0.90487 0.91270 0.91843 0.92424 0.93798 0.94261 0.95088 0.95803 0.96748 0.97499 0.98613 0.99356 1.00356 1.01730 1.02381 1.02468 1.02818 1.03366 1.05088 1.05342 1.06204 1.06914 1.07901 1.08964 1.09262 1.11051 1.11508 1.11925 1.13899 1.14281 1.15356 1.15586 1.16342 1.16846 1.18371 1.19679 1.20255 1.21338 1.22713 1.23574 1.24937 1.25332 1.25448 1.26784 1.27043 1.28763 1.29949 1.31045 1.31983 1.34396 1.34544 1.34641 1.36082 1.36433 1.36843 1.37628 1.38351 1.39509 1.41351 1.41991 1.42701 1.43577 1.44035 1.45810 1.47310 1.48724 1.49038 1.49663 1.50424 1.53328 1.54038 1.54608 1.56571 1.56829 1.57983 1.58614 1.60375 1.61153 1.61806 1.63941 1.64558 1.65739 1.67187 1.68381 1.69448 1.70903 1.72215 1.74454 1.75788 1.77168 1.78286 1.80379 1.82793 1.83147 1.85690 1.86349 1.88441 1.89683 1.91662 1.92795 1.96326 1.99050 2.02068 2.05126 2.08892 2.13898 2.20422 2.20906 2.22206 2.25634 2.27550 2.30552 2.32022 2.32672 2.35165 2.36966 2.40387 2.52034 2.56480 2.63187 2.67140 2.67853 2.69676 2.71333 2.74871 2.76103 2.77209 2.78317 2.78812 2.81013 2.82826 2.84130 2.86969 2.88270 2.94243 2.95517 2.99555 3.01510 3.02988 3.12510 3.13446 3.15922 3.16448 3.17532 3.19667 3.20630 3.22917 3.24576 3.26925 3.30605 3.31549 3.33059 3.33282 3.36244 3.36567 3.37672 3.40402 3.40731 3.41881 3.42347 3.43526 3.44581 3.46762 3.47824 3.49022 3.50269 3.50405 3.53579 3.55746 3.56568 3.57644 3.60289 3.63300 3.63830 3.72847 3.76390 3.78287 3.79105 3.83804 3.87458 3.88664 3.93785 4.01047 4.02519 4.03253 4.04328 4.06704 4.09873 4.11155 4.13166 4.14389 4.15382 4.18082 4.20925 4.21865 4.22452 4.23068 4.29441 4.30749 4.31355 4.34160 4.34857 4.36468 4.42986 4.61515 4.62692 4.63876 4.64535 4.65338 4.66043 4.67218 4.67604 4.67899 4.69012 4.70865 4.70969 4.73361 4.76031 4.79597 4.82153 4.83263 4.85034 4.86970 4.87847 4.89336 4.90002 4.91719 4.93301 4.94600 4.95106 4.98868 5.00155 5.02058 5.02676 5.03921 5.07012 5.07358 5.08104 5.09521 5.10920 5.12222 5.13195 5.15843 5.16237 5.17085 5.19336 5.19393 5.20551 5.26005 5.27569 5.28725 5.28858 5.29523 5.29910 5.31637 5.33311 5.33929 5.36134 5.36246 5.38544 5.39686 5.41157 5.43870 5.45224 5.45964 5.46747 5.47320 5.48839 5.49059 5.54642 5.55911 5.56500 5.58706 5.58879 5.59622 5.60343 5.62035 5.62671 5.64849 5.66416 5.68437 5.70383 5.71314 5.75421 5.76225 5.79239 5.81329 5.82917 5.86051 5.89264 5.91692 5.94987 5.95839 6.12272 6.38026 6.45218 6.47648 6.49599 6.55512 6.59765 6.65117 6.65256 6.65747 6.66766 6.69822 6.70871 6.72888 6.73525 6.75450 6.78263 6.79491 6.86344 6.87068 6.91458 6.93674 6.94041 6.96353 6.99208 6.99642 7.00921 7.01145 7.02581 7.03820 7.05964 7.06963 7.10867 7.11251 7.13567 7.17898 7.21991 7.32755 7.36995 7.39888 7.43583 7.46711 7.65563 8.04126 8.07307 14.36736 14.37864 14.38328 14.39029 14.39242 14.39675 14.40391 14.40840 14.41511 14.42027 14.43036 14.43374 14.43910 14.44471 14.45312 14.45849 14.46239 14.46725 14.48886 14.50707 14.54489 14.66287 14.66425 14.66984 14.67089 14.67593 14.69256 14.86221 14.87468 14.97929 15.04156 15.04886 15.07353 15.07667 15.07989 16.00264 19.34160 19.34873 19.36491 19.37565 19.37866 19.38875 19.40206 19.43761 19.46094 19.50543 19.52387 19.54816 19.57197 19.62799 19.66743 49.99667 50.01808 50.03358 50.03584 50.05327 50.06270 50.16173 66.98668 67.06380 67.08027 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 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.953903 0.636901 0.644945 0.304171 -0.767597 0.473100 -1.028335 0.695383 0.298098 0.299239 -0.843854 0.527129 -0.712943 0.290671 0.409635 -0.791951 0.497678 0.288445 -0.722611 0.386264 0.291349 1.213011 -0.487658 -0.518569 -0.428600 -0.00000 -4.4311 -0.4955 -0.0896 4.4596 -70.0077 -81.1112 -60.6752 14.6408 -2.6211 11.7836 0.5903 -10.5131 9.9228 14.6408 -2.6211 11.7836 -36.7389 -49.9277 9.1164 -13.6730 -11.5103 20.7334 13.7534 11.2592 -16.2105 3.7382 -1335.7182 -1212.8246 -602.8590 182.0370 31.7923 44.2373 35.7987 -37.0736 57.4268 -427.7951 -328.2529 -268.0132 58.5104 -9.0501 0.5890 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF134water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1133997 RMSD=7.273e-09 Dipole=1.0327892,0.5047411,1.3255155 Quadrupole=-7.6918052,1.6308469,6.0609583,-12.3837517,3.5608668,6.4476925 PG=C01 [X(B1F3H14O7)] 0 0.2112622604 1.9789286763 1.3070113772 0 0.9353230005 1.5398336139 1.8865202339 0 0.5924530578 2.101758174 0.3605950647 0 1.8331057515 0.8294622276 3.6294508601 0 2.2109868212 -0.2172166829 -1.5725023541 0 1.4990210651 -0.5018329841 -2.1888899051 0 -1.7438533013 0.3283187675 1.1283340027 0 -0.5739651763 1.3270889653 1.2405402018 0 2.0578555674 -0.726344447 -0.7659370006 0 -2.5782743233 0.8035683012 1.2253143377 0 2.0290770934 0.8219662809 2.6837195004 0 1.9344993603 -0.1188562269 2.3943414528 0 1.6050951547 -1.6790812948 1.7338745325 0 2.324303788 -2.0303915342 1.1935150649 0 0.8524698381 -1.5765538359 1.1257588295 0 1.1943364404 2.2529168916 -1.0370266247 0 1.5942021694 1.3713779808 -1.2467630529 0 0.4718196785 2.3595864885 -1.6700619135 0 0.0701749601 -0.7082259919 -3.2422502174 0 -0.6083944144 -0.438662408 -2.5982356905 0 -0.1125604396 -1.6387850142 -3.4230055479 0 -1.7435438196 -0.5304260365 -0.0363289437 0 -0.595886164 -1.3719284824 0.0318431946 0 -2.9031244914 -1.328417627 -0.1118034094 0 -1.6487776057 0.2266686125 -1.252763658