Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF68 gas EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.22,-.3098,-.5503;-1.1258,.1578,.3643;.5066,.7735,-1.1143;.6808,-1.2168,-.0079;-.9791,-.9712,-1.6648;-2.0952,-1.2288,-1.5522;1.8047,1.2934,-.456;3.9328,-.9713,1.3605;2.504,3.7643,2.2536;-4.5402,-1.6374,1.6146;2.6485,1.5082,.0361;2.5648,2.3763,.5608;-3.2922,-1.5048,-1.4166;-3.8731,-.8868,-1.8726;2.8965,.705,.6393;-3.5438,-1.5229,-.4445;2.447,3.7004,1.2964;2.8794,4.4781,.9327;3.1229,-.4695,1.495;2.3873,-1.0827,1.372;-3.7351,-1.4873,1.1144;-3.1948,-.8616,1.6036;-.4875,-1.6271,-2.1715; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141263/Gau-36924.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141263/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/ga #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF68 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.3695 1.4211 1.3886 1.5019 1.5455 1.1509 0.9636 1.2359 1.0002 0.9621 0.961 0.9597 1.0178 1.0346 1.5193 0.963 1.0043 1.4707 1.5709 0.9613 0.9655 0.9606 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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 16 22 22 110.0524 113.034 108.1562 108.7374 107.4346 109.2728 121.1182 121.0698 115.5947 113.1981 111.5586 108.8075 112.4098 112.8933 110.661 108.5953 122.385 107.2357 119.1452 117.6931 107.0004 108.4104 128.0138 107.9609 116.8467 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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 3 11 11 13 5 3 11 11 13 6 7 12 15 16 6 7 12 15 16 13 11 17 19 21 13 11 17 19 21 22 20 10 1 1 22 20 10 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.3246 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 172.0703 181.0263 175.1547 172.1484 180.1304 179.6448 181.9231 181.5549 180.4561 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 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 88.5046 -35.8042 -153.9586 -13.5943 -156.5848 -132.3586 84.6509 109.8341 -33.1564 -105.1159 17.7851 102.6653 -19.1696 -113.7385 124.4266 117.1352 -103.731 -6.0752 133.0587 118.0337 -3.0151 -119.4973 119.4539 178.787 31.7589 55.9511 -91.077 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 308 A 298 A 464 308 653.2498021997 23 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= 298 RedAO= T EigKep= 2.64D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 59 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00045 0.00068 0.00183 0.00227 0.00257 0.00278 0.00648 0.00911 0.01149 0.01344 0.01534 0.01605 0.01881 0.01904 0.02187 0.02666 0.02764 0.02922 0.03111 0.03746 0.04289 0.04483 0.05047 0.05765 0.06896 0.07386 0.08521 0.10341 0.11011 0.11183 0.11412 0.11768 0.12619 0.13120 0.14019 0.14340 0.15348 0.15902 0.15934 0.16059 0.17574 0.20685 0.24536 0.26299 0.30076 0.39864 0.40913 0.42211 0.44133 0.46482 0.47258 0.49398 0.54252 0.54757 0.54870 0.55186 0.55226 0.55512 0.55929 0.60495 1.14082 1.46956 -2.82323823e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.61329 2.68320 2.64747 2.84852 3.05974 2.12906 1.82315 2.42730 1.87472 1.82115 1.82085 1.81946 1.91105 1.96337 2.93261 1.82204 1.89344 2.77671 3.03952 1.82162 1.83621 1.82710 1.91757 1.96540 1.91141 1.91442 1.87972 1.87293 2.21905 2.08259 1.99100 1.97754 1.95821 1.88269 1.98032 2.04273 1.93658 1.90766 2.23119 1.88211 2.16986 2.16998 1.89601 1.91076 2.23477 1.88604 1.91504 3.10168 2.89847 3.19652 2.97138 2.91604 3.17084 3.14470 3.16829 3.16277 3.12827 1.76856 -0.40081 -2.43382 0.38566 -2.03015 -1.69907 2.16831 2.52416 0.10835 -2.08062 0.05781 1.89814 -0.30801 -1.98637 2.09066 1.21004 -1.94974 -0.95693 2.16647 2.44563 0.18445 -1.70238 2.31962 -2.32056 -0.01497 1.73837 -2.23923 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 0.00002 0.00003 -0.00003 -0.00006 0.00005 -0.00004 0.00000 0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00005 -0.00000 -0.00001 -0.00000 -0.00003 -0.00002 0.00004 0.00003 -0.00002 0.00000 -0.00009 -0.00001 -0.00001 0.00002 -0.00002 0.00006 0.00003 -0.00005 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00006 0.00002 0.00000 -0.00012 0.00004 -0.00005 -0.00004 -0.00001 -0.00003 -0.00000 -0.00000 -0.00002 0.00000 -0.00003 -0.00002 0.00003 -0.00014 -0.00011 -0.00011 0.00051 0.00050 0.00054 0.00053 0.00051 0.00050 0.00002 0.00008 -0.00045 -0.00034 -0.00046 -0.00035 -0.00070 -0.00059 -0.00077 -0.00065 0.00003 -0.00005 0.00007 -0.00002 0.00039 0.00022 0.00049 0.00032 0.00000 -0.00001 0.00001 -0.00000 -0.00005 0.00002 -0.00000 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00016 0.00003 0.00005 0.00001 0.00002 0.00002 -0.00002 -0.00004 -0.00003 0.00000 -0.00003 -0.00000 0.00003 0.00006 -0.00002 -0.00003 0.00001 -0.00002 0.00005 0.00002 0.00012 0.00004 0.00000 -0.00003 0.00000 -0.00002 -0.00002 0.00003 -0.00003 -0.00004 -0.00002 -0.00003 0.00009 -0.00002 0.00008 -0.00002 0.00008 -0.00003 -0.00009 -0.00005 -0.00007 -0.00001 0.00006 0.00012 -0.00011 0.00010 -0.00014 0.00006 0.00010 0.00009 0.00012 0.00011 -0.00023 -0.00016 -0.00013 -0.00006 0.00003 0.00002 -0.00002 -0.00006 0.00000 -0.00002 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00007 0.00000 -0.00001 0.00002 0.00006 -0.00000 -0.00001 0.00000 -0.00003 -0.00003 0.00005 0.00003 -0.00002 0.00001 -0.00025 0.00002 0.00003 0.00003 -0.00001 0.00008 0.00001 -0.00009 -0.00007 -0.00001 -0.00004 -0.00001 0.00005 0.00012 0.00000 -0.00002 -0.00010 0.00002 0.00000 -0.00003 0.00011 0.00001 -0.00000 -0.00003 -0.00002 -0.00001 -0.00005 0.00000 -0.00000 -0.00017 -0.00013 -0.00014 0.00060 0.00048 0.00062 0.00050 0.00059 0.00048 -0.00007 0.00003 -0.00051 -0.00035 -0.00040 -0.00023 -0.00081 -0.00049 -0.00091 -0.00059 0.00014 0.00003 0.00019 0.00009 0.00016 0.00006 0.00035 0.00026 2.61332 2.68322 2.64745 2.84846 3.05974 2.12904 1.82315 2.42728 1.87472 1.82115 1.82085 1.81946 1.91104 1.96335 2.93268 1.82204 1.89343 2.77673 3.03957 1.82161 1.83620 1.82710 1.91754 1.96537 1.91146 1.91444 1.87969 1.87294 2.21880 2.08261 1.99103 1.97757 1.95821 1.88277 1.98033 2.04264 1.93652 1.90765 2.23115 1.88209 2.16991 2.17010 1.89601 1.91073 2.23467 1.88606 1.91504 3.10165 2.89858 3.19653 2.97138 2.91601 3.17082 3.14469 3.16824 3.16278 3.12826 1.76839 -0.40093 -2.43396 0.38626 -2.02967 -1.69845 2.16881 2.52476 0.10882 -2.08069 0.05784 1.89763 -0.30836 -1.98677 2.09042 1.20923 -1.95023 -0.95785 2.16588 2.44577 0.18448 -1.70219 2.31971 -2.32040 -0.01491 1.73872 -2.23896 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001726 0.000421 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.256820e-09 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 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.3829 1.4199 1.401 1.5074 1.6191 1.1266 0.9648 1.2845 0.9921 0.9637 0.9636 0.9628 1.0113 1.039 1.5519 0.9642 1.002 1.4694 1.6084 0.964 0.9717 0.9669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 16 22 22 109.8684 112.6093 109.5157 109.688 107.6999 107.3111 127.142 119.3236 114.0759 113.3047 112.1973 107.8703 113.4638 117.0399 110.958 109.301 127.8376 107.8367 124.3238 124.3307 108.6334 109.4783 128.0431 108.0623 109.7235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 3 11 11 13 5 3 11 11 6 7 12 15 16 6 7 12 15 13 11 17 19 21 13 11 17 19 22 20 10 1 1 22 20 10 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 177.7129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.0701 183.1473 170.2475 167.0767 181.676 180.1783 181.5298 181.2136 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 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 101.3311 -22.9645 -139.4475 22.0968 -116.3191 -97.3493 124.2348 144.6238 6.2079 -119.2107 3.3122 108.7555 -17.6478 -113.8109 119.7858 69.33 -111.712 -54.8283 124.1297 140.1245 10.5682 -97.5394 132.9043 -132.9583 -0.8577 99.6012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0191533367 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.22,-.3098,-.5503;-1.1258,.1578,.3643;.5066,.7735,-1.1143;.6808,-1.2168,-.0079;-.9791,-.9712,-1.6648;-2.0952,-1.2288,-1.5522;1.8047,1.2934,-.456;3.9328,-.9713,1.3605;2.504,3.7643,2.2536;-4.5402,-1.6374,1.6146;2.6485,1.5082,.0361;2.5648,2.3763,.5608;-3.2922,-1.5048,-1.4166;-3.8731,-.8868,-1.8726;2.8965,.705,.6393;-3.5438,-1.5229,-.4445;2.4469,3.7004,1.2964;2.8794,4.4781,.9327;3.1229,-.4695,1.4949;2.3873,-1.0827,1.372;-3.7351,-1.4873,1.1144;-3.1948,-.8616,1.6036;-.4875,-1.6271,-2.1715; 0.000000 1.369498 0.000000 1.421121 2.286864 0.000000 1.388624 2.300435 2.283790 0.000000 1.501944 2.326642 2.356787 2.358158 0.000000 2.316165 2.556406 3.312118 3.176640 1.150907 0.000000 2.584268 3.248060 1.545528 2.786550 3.786708 4.771989 0.000000 4.618934 5.277995 4.572480 3.536725 5.768828 6.699760 3.599587 0.000000 5.646265 5.454506 4.927178 5.766267 7.064772 7.782511 3.733132 5.026416 0.000000 5.011323 4.055179 6.223292 5.483469 4.886664 4.021664 7.289328 8.503004 8.899867 0.000000 3.446344 4.021997 2.539857 3.361456 4.711698 5.702296 1.000152 3.090496 3.166732 8.003997 0.000000 4.025505 4.310516 3.100161 4.096716 5.358950 6.259123 1.668623 3.703646 2.189932 8.228068 1.017793 0.000000 3.408337 3.260195 4.439891 4.225176 2.386755 1.235891 5.893256 7.758728 8.650382 3.280734 6.817626 7.299099 0.000000 3.927676 3.693574 4.744820 4.931967 2.902674 1.838680 6.244769 8.449429 8.906490 3.628947 7.204883 7.616794 0.962988 0.000000 3.486836 4.068722 2.965070 3.003658 4.810361 5.784445 1.654677 2.098557 3.481246 7.857726 1.034623 1.705649 6.885541 7.394056 0.000000 3.539777 3.053739 4.703962 4.258073 2.893240 1.847145 6.044594 7.711132 8.474026 2.290369 6.911027 7.316303 1.004304 1.597741 6.900424 0.000000 5.157957 5.116940 4.259457 5.385088 6.506185 7.283008 3.045811 4.902666 0.961027 8.798506 2.536654 1.519274 8.209239 8.427797 3.099338 8.136438 0.000000 5.893195 5.918574 4.852267 6.176615 7.164521 7.968057 3.636750 5.566704 1.547642 9.639252 3.110876 2.157532 8.910809 9.069075 3.784481 8.897494 0.961322 0.000000 3.922226 4.441184 3.898517 2.963289 5.202171 6.090192 2.941380 0.962145 4.345573 7.752587 2.502942 3.046759 7.120607 7.775580 1.470709 7.022536 4.229006 4.985421 0.000000 3.330262 3.859600 3.628237 2.198705 4.535127 5.353969 3.053957 1.549588 4.927894 6.953932 2.926702 3.557245 6.341239 7.054004 1.998049 6.218595 4.784036 5.599780 0.965540 0.000000 4.063643 3.174492 5.298080 4.564284 3.947821 3.141130 6.394281 7.689208 8.234251 0.959691 7.133407 7.410919 2.569475 3.049892 7.000755 1.570939 8.072322 8.908990 6.943591 6.141153 0.000000 3.713834 2.618345 4.874433 4.212220 3.950070 3.361949 5.820642 7.132572 7.368676 1.553140 6.497416 6.689059 3.089406 3.541858 6.363033 2.180251 7.261888 8.115300 6.330795 5.591223 0.960572 0.000000 2.105926 3.165954 2.805058 2.492829 0.963635 1.768310 4.089693 5.695918 7.589241 5.546129 4.953502 5.727835 2.907154 3.478522 4.979016 3.512056 7.001302 7.631801 5.274227 4.595310 4.622077 4.708116 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.4938,-.3045,-.4143;-.8642,.7677,.3529;.5407,.0732,-1.3125;-.0577,-1.3867,.3387;-1.6774,-.7201,-1.2403;-2.733,-.3258,-1.0061;2.0278,-.016,-.901;3.1028,-2.5448,1.4242;4.3434,2.2972,.8943;-4.4047,1.3637,2.2381;2.9474,-.1597,-.535;3.3969,.7217,-.2964;-3.8621,.101,-.7409;-4.1479,.8006,-1.3377;2.888,-.8036,.2728;-3.8974,.4488,.2005;4.0785,2.0455,.0055;4.753,2.3728,-.5962;2.6797,-1.6808,1.4347;1.7315,-1.8319,1.5365;-3.7416,.9498,1.6813;-2.8832,1.3,1.9327;-1.6725,-1.6345,-1.5442; 1.2980455 0.3674995 0.3576707 -24.78339 -24.77344 -24.76703 -19.32950 -19.30558 -19.30202 -19.29624 -19.29459 -19.28080 -6.99336 -1.33801 -1.29420 -1.28888 -1.23585 -1.20655 -1.19647 -1.18929 -1.17772 -1.16563 -0.75052 -0.74306 -0.72769 -0.71920 -0.71594 -0.71283 -0.70953 -0.69310 -0.66476 -0.64176 -0.62996 -0.59959 -0.58424 -0.56717 -0.55339 -0.55106 -0.54698 -0.53553 -0.52648 -0.52339 -0.51342 -0.50074 -0.50005 -0.49548 -0.49333 -0.48415 -0.47306 -0.13384 -0.12242 -0.10817 -0.09625 -0.07192 -0.06003 -0.05090 -0.03542 -0.02856 -0.02053 -0.01086 -0.00215 0.00213 0.01158 0.01596 0.02472 0.03007 0.03990 0.04834 0.05179 0.05593 0.06228 0.06572 0.07099 0.07798 0.08288 0.08547 0.09231 0.09883 0.11124 0.11400 0.12332 0.13306 0.13779 0.14101 0.14684 0.15983 0.16134 0.16823 0.17371 0.18082 0.18843 0.19728 0.21271 0.21966 0.23369 0.23655 0.24080 0.25653 0.26245 0.28634 0.29254 0.30966 0.33245 0.34545 0.34838 0.35568 0.36476 0.36976 0.37434 0.38111 0.39017 0.39929 0.41743 0.42551 0.43283 0.46565 0.47319 0.48132 0.49283 0.49589 0.52446 0.53844 0.63070 0.75252 0.76367 0.77591 0.79032 0.80152 0.81057 0.82339 0.83364 0.83945 0.85642 0.86242 0.87485 0.88589 0.89204 0.89703 0.90885 0.93622 0.94626 0.97632 1.03729 1.05342 1.06530 1.09804 1.10485 1.11376 1.13614 1.14770 1.17518 1.18691 1.19634 1.20746 1.22378 1.22755 1.24830 1.26093 1.26197 1.27431 1.28484 1.28913 1.30091 1.31107 1.32287 1.33084 1.34425 1.36717 1.37367 1.38927 1.41193 1.42799 1.43991 1.45363 1.46367 1.48965 1.52696 1.56083 1.57439 1.58673 1.60829 1.65266 1.71560 1.75103 1.77024 1.79105 1.82545 1.83275 1.84298 1.85354 1.87903 1.90693 1.91713 1.92759 1.93763 1.96928 1.97209 1.99970 2.09422 2.09992 2.11969 2.16329 2.18044 2.20721 2.23287 2.23732 2.28981 2.31728 2.38152 2.40194 2.41610 2.46101 2.46379 2.49217 2.58161 2.58793 2.60404 2.62134 2.71400 2.96555 2.96667 2.98257 2.98725 3.01183 3.01367 3.01850 3.05894 3.10581 3.11459 3.12989 3.14134 3.14666 3.17059 3.17580 3.20904 3.33924 3.44626 3.49869 3.51699 3.54219 3.56621 3.63647 3.64999 3.66087 3.67181 3.68191 3.68475 3.69194 3.70352 3.71621 3.71846 3.73307 3.74702 3.75645 3.78597 3.79006 3.86703 3.93639 3.98572 4.12951 4.14214 4.26334 4.52331 4.53256 4.78297 4.79679 4.80264 4.85420 4.89373 4.90246 5.12716 5.15696 5.21721 5.22722 5.35819 5.45863 5.46075 5.49979 5.56365 5.62203 5.68432 5.83550 6.16675 6.19284 6.22951 6.28096 6.31325 6.33918 6.40897 6.45154 6.50856 14.42789 49.68850 49.71442 49.71785 49.74779 49.76316 49.77897 66.69949 66.71180 66.71987 1-A. 2.7582 1.8246 1.7837 3.7574 23.2414 -35.7081 -46.3473 -1.4203 2.4383 3.3759 42.8461 -16.1035 -26.7426 -1.4203 2.4383 3.3759 76.6213 -8.6322 16.1288 51.3870 123.0012 30.2238 -29.8279 11.4221 16.6082 -30.2621 -1040.3275 -350.4371 -365.9110 120.7854 -78.2493 13.1555 -12.0100 -49.0690 34.0903 -121.7859 -292.5551 -77.9916 29.6345 34.3283 -43.6735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1988,-.6902,-.2983;-1.0677,-.654,.7769;.1773,.6304,-.6596;.9473,-1.4532,-.0392;-.8916,-1.3103,-1.4848;-2.0174,-1.3106,-1.5283;1.5635,1.3854,-.299;4.1245,-.8704,1.0761;2.1711,3.9096,2.3227;-4.4928,-1.2675,1.5745;2.4722,1.6331,.0124;2.4642,2.4587,.5963;-3.3016,-1.3364,-1.5207;-3.7554,-.7543,-2.1411;2.8876,.8018,.4771;-3.6578,-1.1789,-.5976;2.5154,3.7636,1.4347;2.9209,4.5858,1.1364;3.2461,-.4754,1.109;2.5922,-1.1518,.8662;-3.8841,-.8452,.9595;-3.029,-.7516,1.4008;-.4979,-2.1397,-1.7812; 0.000000 1.382893 0.000000 1.419890 2.294156 0.000000 1.400981 2.316203 2.306334 0.000000 1.507370 2.361630 2.364252 2.343435 0.000000 2.281433 2.578224 3.055942 3.320695 1.126650 0.000000 2.722860 3.498517 1.619145 2.916287 3.834080 4.647835 0.000000 4.540139 5.205324 4.565733 3.417387 5.649186 6.685806 3.679449 0.000000 5.800365 5.805563 4.860272 5.986242 7.150088 7.721640 3.689704 5.312032 0.000000 4.720038 3.569864 5.513865 5.677373 4.725436 3.969450 6.872142 8.640858 8.471662 0.000000 3.553726 4.283235 2.593047 3.442852 4.713858 5.585346 0.992059 3.182567 3.257369 7.704885 0.000000 4.219966 4.711234 3.185932 4.243592 5.458743 6.229505 1.662810 3.750990 2.274039 7.952460 1.011286 0.000000 3.396915 3.276489 4.088085 4.501266 2.410411 1.284473 5.707003 7.880865 8.499551 3.317219 6.671261 7.220075 0.000000 4.006105 3.968440 4.424671 5.198191 2.990155 1.924982 6.021760 8.512139 8.763524 3.822627 7.008579 7.516630 0.964182 0.000000 3.514767 4.225337 2.944055 3.019358 4.753154 5.704662 1.642015 2.164486 3.684779 7.743169 1.038968 1.714312 6.846143 7.307905 0.000000 3.506100 2.978829 4.240865 4.646886 2.907979 1.890630 5.824619 7.966229 8.270158 2.328694 6.771733 7.220538 1.001965 1.603814 6.922442 0.000000 5.496135 5.725946 4.435110 5.643286 6.773176 7.421178 3.093212 4.918534 0.963554 8.628278 2.562037 1.551869 8.281476 8.515894 3.134945 8.164976 0.000000 6.295017 6.594881 5.137899 6.461121 7.494610 8.139700 3.761038 5.587657 1.557773 9.455958 3.191092 2.241547 8.991772 9.155889 3.841101 8.917194 0.963957 0.000000 3.727511 4.330237 3.710607 2.749396 4.954358 5.946228 2.876839 0.963711 4.675065 7.793252 2.499392 3.079494 7.108405 7.724094 1.469370 7.146408 4.313840 5.071648 0.000000 3.059244 3.694678 3.366949 1.901664 4.205847 5.196845 2.975469 1.572034 5.283599 7.121263 2.915306 3.622908 6.361470 7.035152 2.013798 6.419171 4.948841 5.753353 0.971679 0.000000 3.897132 2.828832 4.614525 4.970861 3.891840 3.144921 6.019614 8.009550 7.818637 0.962817 6.887829 7.165823 2.594671 3.104598 6.985820 1.608444 7.900702 8.708286 7.141388 6.484271 0.000000 3.301609 2.060449 4.054058 4.286756 3.634216 3.148898 5.342928 7.161853 7.043915 1.561759 6.154497 6.413157 2.991970 3.615637 6.186460 2.138123 7.150449 7.997377 6.287931 5.660717 0.966859 0.000000 2.095107 3.012697 3.063892 2.365307 0.964770 1.749333 4.344269 5.580564 7.781990 5.289663 5.125716 5.964271 2.928084 3.558064 5.021407 3.508429 7.366947 8.089060 5.014124 4.187320 4.544671 4.296354 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5808,-.5393,-.0921;-1.0925,.2618,.9123;.2911,.2191,-.9172;.0965,-1.6602,.4055;-1.7074,-1.0435,-.9573;-2.6831,-.4805,-.9762;1.9099,.2253,-.8832;3.3246,-2.4799,1.1707;4.1501,2.7392,.6255;-4.1616,1.7655,1.9438;2.8698,.0536,-.7009;3.3697,.8986,-.4583;-3.7965,.1587,-.9353;-4.0373,.6701,-1.7164;2.9289,-.6855,.0269;-3.8416,.7485,-.1265;4.1976,2.1755,-.1546;4.8727,2.5376,-.7397;2.763,-1.7028,1.0741;1.8338,-1.9852,1.1071;-3.5642,1.606,1.2057;-2.6967,1.3775,1.5661;-1.8198,-2.0015,-.9384; 1.2508991 0.3829706 0.3449394 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= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 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= 298 RedAO= T EigKep= 2.41D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 1.08516153e+00 7.17845177e-01 7.01751630e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.003655537 -0.001301388 -0.004474914 -0.006595413 0.000023576 0.004631652 0.003483751 0.003858415 -0.002797597 0.007103856 -0.003551090 0.004286444 0.000167873 -0.001007691 -0.001434962 0.002080570 0.001076094 0.000531310 0.000982707 0.000510734 0.000070702 0.002719576 -0.001742734 0.000814241 -0.000565177 0.000642549 0.003539192 -0.002750443 -0.001202520 0.002091304 -0.000321799 0.000605439 -0.000052339 0.000119170 -0.001718912 -0.001225206 -0.001988450 -0.000958605 0.000603255 -0.001711361 0.000644335 -0.001236662 -0.000293217 0.001445502 -0.000864478 -0.000333195 0.000038735 -0.001336958 -0.000221973 -0.001395457 -0.000885373 0.001049305 0.003355270 -0.001290318 0.000107965 0.001479587 -0.000121499 -0.003980253 -0.002849062 -0.001086402 0.000296753 -0.001011252 -0.001740250 0.003118325 0.002884381 0.001785467 0.001186967 0.000174097 0.000193391 0.007103856 0.002268427 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.902174431989 -783.902174665307 -0.000000233318 -783.902174665319 -0.000000000013 -783.902174668243 -0.000000002924 -783.902174668293 -0.000000000050 -783.902174668 5 7.815400455431e+02 -3.154968014193e+03 9.355326199974e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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) PT16477S Wed Jun 28 08:52:06 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 B F F F O H H H H H O H O H H H O H O H O H H 0.981621 -0.384961 -0.409717 -0.397685 -0.767110 0.593155 0.392730 0.315220 0.315844 0.328463 -0.628521 0.533114 -0.655955 0.316295 0.485673 0.491904 -0.601997 0.322740 -0.572542 0.333408 -0.618211 0.317127 0.309405 1.00000 -24.79164 -24.78852 -24.77851 -19.34068 -19.30959 -19.30439 -19.29659 -19.29128 -19.26819 -7.00959 -1.34618 -1.30430 -1.29918 -1.24471 -1.20969 -1.19218 -1.18385 -1.17785 -1.15415 -0.76038 -0.74922 -0.73765 -0.72921 -0.71475 -0.70834 -0.70642 -0.68544 -0.66789 -0.64987 -0.64025 -0.59957 -0.58667 -0.56749 -0.56148 -0.55470 -0.55062 -0.54120 -0.53696 -0.53073 -0.51916 -0.51154 -0.49722 -0.49641 -0.49171 -0.48967 -0.46232 -0.13434 -0.12156 -0.10656 -0.09114 -0.07353 -0.06526 -0.04779 -0.03275 -0.02900 -0.02467 -0.00705 -0.00362 0.00787 0.01000 0.01664 0.02608 0.03188 0.03689 0.03948 0.05096 0.05654 0.05835 0.06567 0.06682 0.07617 0.08171 0.08506 0.08805 0.09582 0.10352 0.10915 0.12646 0.13045 0.13539 0.13998 0.14392 0.14998 0.15168 0.16540 0.17447 0.17552 0.19111 0.19685 0.20243 0.20912 0.21612 0.22836 0.23451 0.25252 0.26245 0.27858 0.30914 0.32025 0.34252 0.34648 0.35128 0.36087 0.36909 0.37301 0.38276 0.38700 0.39163 0.40533 0.41064 0.41908 0.43136 0.43602 0.44633 0.47352 0.48651 0.51192 0.51708 0.52507 0.63897 0.74783 0.75660 0.78153 0.79176 0.80527 0.81660 0.82232 0.82959 0.84799 0.86744 0.87405 0.87865 0.88547 0.89486 0.90586 0.91306 0.92971 0.94669 0.96107 1.02108 1.05946 1.07380 1.09213 1.10943 1.12151 1.13724 1.15435 1.17179 1.18296 1.20548 1.21098 1.22222 1.23580 1.24111 1.24818 1.26716 1.27070 1.28089 1.28679 1.29985 1.30118 1.31203 1.32628 1.33274 1.33830 1.34899 1.36428 1.37793 1.40235 1.42157 1.44364 1.46612 1.48608 1.50698 1.52769 1.59818 1.61797 1.63143 1.65942 1.72402 1.74896 1.76366 1.81191 1.82926 1.84057 1.86408 1.86980 1.88554 1.89319 1.90407 1.92063 1.94208 1.94990 2.03545 2.05814 2.08064 2.10542 2.12488 2.15420 2.16778 2.18509 2.19443 2.25718 2.29657 2.32623 2.36277 2.38963 2.42968 2.45712 2.50048 2.51709 2.54608 2.58296 2.58962 2.61813 2.68578 2.88966 2.95938 2.97048 2.98504 2.99825 3.02185 3.03409 3.03730 3.08265 3.11331 3.13361 3.14272 3.15296 3.16762 3.18884 3.20044 3.31556 3.47750 3.51136 3.52612 3.55678 3.57531 3.62891 3.63844 3.65287 3.66952 3.67760 3.67983 3.68872 3.69465 3.70707 3.71265 3.72724 3.74126 3.74713 3.76363 3.78256 3.83866 3.88654 3.95882 4.10255 4.11537 4.23617 4.51715 4.53711 4.76724 4.79826 4.81832 4.84107 4.87799 4.89199 5.12903 5.14468 5.20330 5.21855 5.34809 5.46124 5.47836 5.50036 5.54155 5.58433 5.66233 5.77493 6.15818 6.19211 6.20730 6.26548 6.29113 6.34057 6.41915 6.47490 6.52430 14.40779 49.68058 49.71933 49.72180 49.74295 49.75369 49.77581 66.68466 66.69700 66.70428 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 B F F F O H H H H H O H O H H H O H O H O H H 1.031877 -0.378126 -0.390153 -0.468334 -0.802246 0.602899 0.395976 0.326829 0.324471 0.318683 -0.614039 0.558096 -0.657559 0.316684 0.482353 0.456122 -0.635909 0.329297 -0.596343 0.339206 -0.611739 0.326480 0.345474 1.00000 1.38107975e+00 6.38066031e-01 1.00945860e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5104 1.6218 0.2566 3.8754 17.2296 -32.2933 -49.0639 6.7310 1.7929 1.0979 38.6055 -10.9175 -27.6880 6.7310 1.7929 1.0979 93.4658 -0.3869 7.4830 73.5091 103.0876 3.7235 -31.4353 14.9602 13.3132 -25.8244 -1233.8504 -425.6805 -270.5693 190.6922 -79.8673 123.8656 -3.6334 -24.6794 13.2795 -83.6893 -283.4848 -102.3624 -20.5311 29.7990 -40.5260 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9021747 8.133E-9 4.018E-6 14.6000802,1.2411074,-15.8411876,16.7585973,8.0652941,10.2710026 C01 [X(B1F3H13O6)] 0.8572884 1.1261318 0.5670832 -0.000005247 -0.000000588 -0.000020325 -0.000001623 -0.000001326 0.000008228 -0.000002012 0.000003471 -0.000002661 0.000001575 -0.000003162 0.000002927 0.000003078 0.000001876 0.000014137 0.000003151 0.000001369 -0.000000912 -0.000004974 0.000000071 0.000000411 -0.000000010 -0.000003853 0.000001240 -0.000001380 -0.000000120 0.000000900 -0.000000936 -0.000001177 -0.000000034 0.000003984 -0.000006829 0.000001490 -0.000002082 -0.000000887 0.000001730 0.000000504 -0.000000242 0.000003536 0.000000610 0.000000773 -0.000000666 -0.000000223 0.000008146 -0.000001920 0.000000365 -0.000002626 -0.000005883 0.000002563 -0.000001065 -0.000002710 0.000000269 0.000001650 0.000001623 0.000000765 0.000002945 -0.000001574 0.000001480 -0.000002475 0.000000813 0.000003037 0.000002738 -0.000000065 -0.000000230 0.000000175 0.000002976 -0.000002664 0.000001135 -0.000003261 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1988,-.6902,-.2983;-1.0677,-.654,.7769;.1773,.6304,-.6596;.9473,-1.4532,-.0392;-.8916,-1.3103,-1.4848;-2.0174,-1.3106,-1.5283;1.5635,1.3854,-.299;4.1245,-.8704,1.0761;2.1711,3.9096,2.3227;-4.4928,-1.2675,1.5745;2.4722,1.6331,.0124;2.4642,2.4587,.5963;-3.3016,-1.3364,-1.5207;-3.7554,-.7543,-2.1411;2.8876,.8018,.4771;-3.6578,-1.1789,-.5976;2.5154,3.7636,1.4347;2.9209,4.5858,1.1364;3.2461,-.4754,1.109;2.5922,-1.1518,.8662;-3.8841,-.8452,.9595;-3.029,-.7516,1.4008;-.4979,-2.1397,-1.7812; Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF68 gas EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1988,-.6902,-.2983;-1.0677,-.654,.7769;.1773,.6304,-.6596;.9473,-1.4532,-.0392;-.8916,-1.3103,-1.4848;-2.0174,-1.3106,-1.5283;1.5635,1.3854,-.299;4.1245,-.8704,1.0761;2.1711,3.9096,2.3227;-4.4928,-1.2675,1.5745;2.4722,1.6331,.0124;2.4642,2.4587,.5963;-3.3016,-1.3364,-1.5207;-3.7554,-.7543,-2.1411;2.8876,.8018,.4771;-3.6578,-1.1789,-.5976;2.5154,3.7636,1.4347;2.9209,4.5858,1.1364;3.2461,-.4754,1.109;2.5922,-1.1518,.8662;-3.8841,-.8452,.9595;-3.029,-.7516,1.4008;-.4979,-2.1397,-1.7812; Optimization basicity/ CONF68 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/gas/CONF68/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 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.3829 1.4199 1.401 1.5074 1.6191 1.1266 0.9648 1.2845 0.9921 0.9637 0.9636 0.9628 1.0113 1.039 1.5519 0.9642 1.002 1.4694 1.6084 0.964 0.9717 0.9669 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 16 22 22 109.8684 112.6093 109.5157 109.688 107.6999 107.3111 127.142 119.3236 114.0759 113.3047 112.1973 107.8703 113.4638 117.0399 110.958 109.301 127.8376 107.8367 124.3238 124.3307 108.6334 109.4783 128.0431 108.0623 109.7235 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 3 11 11 13 5 3 11 11 13 6 7 12 15 16 6 7 12 15 16 13 11 17 19 21 13 11 17 19 21 22 20 10 1 1 22 20 10 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.7129 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.0701 183.1473 170.2475 167.0767 181.676 180.1783 181.5298 181.2136 179.2365 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 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 101.3311 -22.9645 -139.4475 22.0968 -116.3191 -97.3493 124.2348 144.6238 6.2079 -119.2107 3.3122 108.7555 -17.6478 -113.8109 119.7858 69.33 -111.712 -54.8283 124.1297 140.1245 10.5682 -97.5394 132.9043 -132.9583 -0.8577 99.6012 -128.2982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00035 0.00058 0.00100 0.00110 0.00154 0.00257 0.00402 0.00533 0.00714 0.00912 0.01034 0.01106 0.01151 0.01740 0.01940 0.02071 0.02215 0.02229 0.02317 0.02593 0.02891 0.03046 0.03125 0.03631 0.03738 0.03867 0.04278 0.04469 0.04928 0.05674 0.05929 0.07634 0.07867 0.08260 0.08354 0.08976 0.09259 0.10011 0.10312 0.10409 0.13484 0.16602 0.17458 0.25007 0.26364 0.27945 0.29455 0.34461 0.39565 0.40211 0.41397 0.43032 0.49956 0.51980 0.52990 0.53257 0.53366 0.53541 0.53784 0.53898 0.58373 0.92803 Angle between quadratic step and forces= 77.52 degrees. 1 2 0.00074398 0.00000022 0.00000019 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.61329 2.68320 2.64747 2.84852 3.05974 2.12906 1.82315 2.42730 1.87472 1.82115 1.82085 1.81946 1.91105 1.96337 2.93261 1.82204 1.89344 2.77671 3.03952 1.82162 1.83621 1.82710 1.91757 1.96540 1.91141 1.91442 1.87972 1.87293 2.21905 2.08259 1.99100 1.97754 1.95821 1.88269 1.98032 2.04273 1.93658 1.90766 2.23119 1.88211 2.16986 2.16998 1.89601 1.91076 2.23477 1.88604 1.91504 3.10168 2.89847 3.19652 2.97138 2.91604 3.17084 3.14470 3.16829 3.16277 3.12827 1.76856 -0.40081 -2.43382 0.38566 -2.03015 -1.69907 2.16831 2.52416 0.10835 -2.08062 0.05781 1.89814 -0.30801 -1.98637 2.09066 1.21004 -1.94974 -0.95693 2.16647 2.44563 0.18445 -1.70238 2.31962 -2.32056 -0.01497 1.73837 -2.23923 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00004 -0.00002 -0.00010 -0.00023 -0.00001 -0.00000 -0.00003 0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00001 0.00000 -0.00002 0.00024 0.00011 0.00000 -0.00002 0.00001 -0.00004 -0.00005 0.00006 0.00003 -0.00002 0.00003 -0.00052 0.00008 0.00010 0.00006 0.00001 0.00011 -0.00004 -0.00003 -0.00009 0.00000 -0.00008 -0.00001 0.00010 0.00030 -0.00001 0.00006 -0.00014 -0.00001 0.00010 -0.00005 0.00037 0.00010 -0.00003 -0.00012 -0.00001 -0.00001 -0.00012 0.00004 0.00001 -0.00023 -0.00016 -0.00019 0.00088 0.00054 0.00090 0.00056 0.00087 0.00053 -0.00015 -0.00002 -0.00030 -0.00018 0.00004 0.00016 -0.00177 -0.00057 -0.00190 -0.00070 0.00054 0.00015 0.00059 0.00020 -0.00027 -0.00032 -0.00013 -0.00017 0.00005 0.00004 -0.00002 -0.00010 -0.00023 -0.00001 -0.00000 -0.00003 0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00001 0.00000 -0.00002 0.00024 0.00011 0.00000 -0.00002 0.00001 -0.00004 -0.00005 0.00006 0.00003 -0.00002 0.00003 -0.00052 0.00008 0.00010 0.00006 0.00001 0.00011 -0.00004 -0.00003 -0.00009 0.00000 -0.00008 -0.00001 0.00010 0.00030 -0.00001 0.00006 -0.00014 -0.00001 0.00010 -0.00005 0.00037 0.00010 -0.00003 -0.00012 -0.00001 -0.00001 -0.00012 0.00004 0.00001 -0.00023 -0.00016 -0.00019 0.00088 0.00054 0.00090 0.00056 0.00087 0.00053 -0.00015 -0.00002 -0.00030 -0.00018 0.00004 0.00016 -0.00177 -0.00057 -0.00190 -0.00070 0.00054 0.00015 0.00059 0.00020 -0.00027 -0.00032 -0.00013 -0.00017 2.61334 2.68324 2.64745 2.84841 3.05951 2.12905 1.82315 2.42727 1.87476 1.82115 1.82086 1.81946 1.91106 1.96327 2.93260 1.82204 1.89342 2.77694 3.03963 1.82162 1.83619 1.82710 1.91752 1.96535 1.91147 1.91444 1.87969 1.87296 2.21853 2.08267 1.99110 1.97760 1.95822 1.88280 1.98027 2.04270 1.93649 1.90767 2.23110 1.88210 2.16996 2.17028 1.89600 1.91081 2.23463 1.88603 1.91513 3.10163 2.89884 3.19662 2.97135 2.91592 3.17083 3.14470 3.16817 3.16281 3.12828 1.76833 -0.40096 -2.43401 0.38654 -2.02962 -1.69816 2.16887 2.52503 0.10888 -2.08077 0.05779 1.89785 -0.30819 -1.98633 2.09082 1.20826 -1.95031 -0.95884 2.16578 2.44617 0.18460 -1.70179 2.31982 -2.32084 -0.01528 1.73824 -2.23940 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.003162 0.000744 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.455035e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 654.0125235701 23 23 23 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) -0.0193495859 0.000000 1.382893 0.000000 1.419890 2.294156 0.000000 1.400981 2.316203 2.306334 0.000000 1.507370 2.361630 2.364252 2.343435 0.000000 2.281433 2.578224 3.055942 3.320695 1.126650 0.000000 2.722860 3.498517 1.619145 2.916287 3.834080 4.647835 0.000000 4.540139 5.205324 4.565733 3.417387 5.649186 6.685806 3.679449 0.000000 5.800365 5.805563 4.860272 5.986242 7.150088 7.721640 3.689704 5.312032 0.000000 4.720038 3.569864 5.513865 5.677373 4.725436 3.969450 6.872142 8.640858 8.471662 0.000000 3.553726 4.283235 2.593047 3.442852 4.713858 5.585346 0.992059 3.182567 3.257369 7.704885 0.000000 4.219966 4.711234 3.185932 4.243592 5.458743 6.229505 1.662810 3.750990 2.274039 7.952460 1.011286 0.000000 3.396915 3.276489 4.088085 4.501266 2.410411 1.284473 5.707003 7.880865 8.499551 3.317219 6.671261 7.220075 0.000000 4.006105 3.968440 4.424671 5.198191 2.990155 1.924982 6.021760 8.512139 8.763524 3.822627 7.008579 7.516630 0.964182 0.000000 3.514767 4.225337 2.944055 3.019358 4.753154 5.704662 1.642015 2.164486 3.684779 7.743169 1.038968 1.714312 6.846143 7.307905 0.000000 3.506100 2.978829 4.240865 4.646886 2.907979 1.890630 5.824619 7.966229 8.270158 2.328694 6.771733 7.220538 1.001965 1.603814 6.922442 0.000000 5.496135 5.725946 4.435110 5.643286 6.773176 7.421178 3.093212 4.918534 0.963554 8.628278 2.562037 1.551869 8.281476 8.515894 3.134945 8.164976 0.000000 6.295017 6.594881 5.137899 6.461121 7.494610 8.139700 3.761038 5.587657 1.557773 9.455958 3.191092 2.241547 8.991772 9.155889 3.841101 8.917194 0.963957 0.000000 3.727511 4.330237 3.710607 2.749396 4.954358 5.946228 2.876839 0.963711 4.675065 7.793252 2.499392 3.079494 7.108405 7.724094 1.469370 7.146408 4.313840 5.071648 0.000000 3.059244 3.694678 3.366949 1.901664 4.205847 5.196845 2.975469 1.572034 5.283599 7.121263 2.915306 3.622908 6.361470 7.035152 2.013798 6.419171 4.948841 5.753353 0.971679 0.000000 3.897132 2.828832 4.614525 4.970861 3.891840 3.144921 6.019614 8.009550 7.818637 0.962817 6.887829 7.165823 2.594671 3.104598 6.985820 1.608444 7.900702 8.708286 7.141388 6.484271 0.000000 3.301609 2.060449 4.054058 4.286756 3.634216 3.148898 5.342928 7.161853 7.043915 1.561759 6.154497 6.413157 2.991970 3.615637 6.186460 2.138123 7.150449 7.997377 6.287931 5.660717 0.966859 0.000000 2.095107 3.012697 3.063892 2.365307 0.964770 1.749333 4.344269 5.580564 7.781990 5.289663 5.125716 5.964271 2.928084 3.558064 5.021407 3.508429 7.366947 8.089060 5.014124 4.187320 4.544671 4.296354 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5808,-.5393,-.0921;-1.0925,.2618,.9123;.2911,.2191,-.9172;.0965,-1.6602,.4055;-1.7074,-1.0435,-.9573;-2.6831,-.4805,-.9762;1.9099,.2253,-.8832;3.3246,-2.4799,1.1707;4.1501,2.7392,.6255;-4.1616,1.7655,1.9438;2.8698,.0536,-.7009;3.3697,.8986,-.4583;-3.7965,.1587,-.9353;-4.0373,.6701,-1.7164;2.9289,-.6855,.0269;-3.8416,.7485,-.1265;4.1976,2.1755,-.1546;4.8727,2.5376,-.7397;2.763,-1.7028,1.0741;1.8338,-1.9852,1.1071;-3.5642,1.606,1.2057;-2.6967,1.3775,1.5661;-1.8198,-2.0015,-.9384; 1.2508991 0.3829706 0.3449394 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= 298 RedAO= T EigKep= 2.41D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902174668302 -783.902174668 1 7.815400758591e+02 -3.154967997368e+03 9.355325728560e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. 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= 44551 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.74D+01 1.34D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.82D+00 2.29D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.83D-02 1.43D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.29D-05 9.32D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 8.62D-08 3.19D-05. 48 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 8.31D-11 9.52D-07. 4 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 6.68D-14 2.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 397 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.123 -1.739 62.608 0.961 0.213 57.255 75.239 -2.109 73.560 0.049 -0.157 69.773 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2934.500S Wed Jun 28 08:58:15 2023 -24.79164 -24.78852 -24.77851 -19.34068 -19.30959 -19.30439 -19.29659 -19.29128 -19.26819 -7.00959 -1.34618 -1.30430 -1.29918 -1.24471 -1.20969 -1.19218 -1.18385 -1.17785 -1.15415 -0.76038 -0.74922 -0.73765 -0.72921 -0.71475 -0.70834 -0.70642 -0.68544 -0.66789 -0.64987 -0.64025 -0.59957 -0.58667 -0.56749 -0.56148 -0.55470 -0.55062 -0.54120 -0.53696 -0.53073 -0.51916 -0.51154 -0.49722 -0.49641 -0.49171 -0.48967 -0.46232 -0.13434 -0.12156 -0.10656 -0.09114 -0.07353 -0.06526 -0.04779 -0.03275 -0.02900 -0.02467 -0.00705 -0.00362 0.00787 0.01000 0.01664 0.02608 0.03188 0.03689 0.03948 0.05096 0.05654 0.05835 0.06567 0.06682 0.07617 0.08170 0.08506 0.08805 0.09582 0.10352 0.10915 0.12646 0.13045 0.13539 0.13998 0.14392 0.14998 0.15168 0.16540 0.17447 0.17552 0.19111 0.19685 0.20243 0.20912 0.21612 0.22836 0.23451 0.25252 0.26245 0.27858 0.30914 0.32025 0.34252 0.34648 0.35128 0.36087 0.36909 0.37301 0.38276 0.38700 0.39163 0.40533 0.41064 0.41908 0.43136 0.43602 0.44633 0.47352 0.48651 0.51192 0.51708 0.52507 0.63897 0.74783 0.75660 0.78153 0.79176 0.80527 0.81660 0.82232 0.82959 0.84799 0.86744 0.87405 0.87865 0.88547 0.89486 0.90586 0.91306 0.92971 0.94669 0.96107 1.02108 1.05946 1.07380 1.09213 1.10943 1.12151 1.13724 1.15435 1.17179 1.18296 1.20548 1.21098 1.22222 1.23580 1.24111 1.24818 1.26716 1.27070 1.28089 1.28679 1.29985 1.30118 1.31203 1.32628 1.33274 1.33830 1.34899 1.36428 1.37793 1.40235 1.42157 1.44364 1.46612 1.48608 1.50698 1.52769 1.59818 1.61797 1.63143 1.65942 1.72402 1.74896 1.76366 1.81191 1.82926 1.84057 1.86408 1.86980 1.88554 1.89319 1.90407 1.92063 1.94208 1.94990 2.03545 2.05814 2.08064 2.10542 2.12488 2.15420 2.16778 2.18508 2.19443 2.25718 2.29657 2.32623 2.36277 2.38963 2.42968 2.45712 2.50048 2.51709 2.54608 2.58296 2.58962 2.61813 2.68578 2.88966 2.95938 2.97048 2.98504 2.99825 3.02185 3.03409 3.03730 3.08265 3.11331 3.13361 3.14272 3.15296 3.16762 3.18884 3.20044 3.31556 3.47750 3.51136 3.52612 3.55678 3.57531 3.62891 3.63844 3.65287 3.66952 3.67760 3.67983 3.68872 3.69465 3.70707 3.71264 3.72724 3.74126 3.74713 3.76363 3.78256 3.83866 3.88654 3.95882 4.10255 4.11537 4.23617 4.51715 4.53711 4.76724 4.79826 4.81832 4.84107 4.87799 4.89199 5.12903 5.14468 5.20329 5.21855 5.34809 5.46124 5.47836 5.50036 5.54155 5.58433 5.66233 5.77493 6.15818 6.19211 6.20730 6.26548 6.29113 6.34057 6.41915 6.47490 6.52430 14.40779 49.68057 49.71933 49.72180 49.74295 49.75368 49.77581 66.68466 66.69700 66.70428 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 B F F F O H H H H H O H O H H H O H O H O H H 1.031877 -0.378126 -0.390153 -0.468333 -0.802247 0.602899 0.395976 0.326830 0.324471 0.318683 -0.614039 0.558096 -0.657561 0.316685 0.482354 0.456123 -0.635909 0.329298 -0.596344 0.339206 -0.611738 0.326480 0.345475 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.031877 -0.378126 -0.390153 -0.468333 0.146126 0.822387 0.115247 0.017859 0.069692 0.033424 1.00000 1.38107974e+00 6.38066762e-01 1.00946612e-01 7.01231708e+01 -1.73909047e+00 6.26083303e+01 9.61204527e-01 2.12531362e-01 5.72553779e+01 -1.1793 -0.0009 -0.0008 -0.0006 0.1034 3.1602 9.1478 15.6354 24.8657 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1300 15.6332 24.8651 41.1908 51.6348 64.1288 77.5917 96.5154 103.5815 118.7772 147.6319 172.7287 197.1921 214.7116 240.5209 251.0262 297.1866 308.7030 324.6807 342.2410 349.0400 364.9262 375.9286 405.7061 436.5768 441.1089 458.3739 496.8487 509.5820 529.6203 560.5607 605.4396 669.3186 743.2734 803.3560 872.5126 946.9246 957.9917 986.4544 1067.0589 1155.5382 1242.2118 1393.5824 1509.9205 1605.9444 1615.4812 1618.6286 1636.3853 1673.5811 1762.8340 1791.7296 2527.5105 2987.0587 3135.9806 3351.8350 3708.6890 3778.7409 3810.1023 3837.7580 3850.5303 3870.6886 3895.1015 3905.2580 6.4358 6.5812 6.4426 5.3096 6.4024 6.5157 5.0531 6.0462 1.0300 6.1872 3.9953 1.1843 3.4328 1.3682 1.4608 1.3149 2.5885 4.0557 3.4676 1.2981 3.0665 1.9985 1.4709 1.3715 1.3539 4.3293 1.2077 6.0545 5.6822 2.2610 1.2974 1.2389 1.0371 10.1252 1.0917 1.9181 2.4826 1.1831 1.1399 5.4280 2.8105 1.0886 1.1979 1.1508 1.0979 1.0805 1.0883 1.0937 1.0387 1.0659 1.0492 1.1030 1.0741 1.0681 1.0629 1.0529 1.0470 1.0440 1.0660 1.0666 1.0758 1.0814 1.0848 0.0003 0.0009 0.0023 0.0053 0.0101 0.0158 0.0179 0.0332 0.0065 0.0514 0.0513 0.0208 0.0786 0.0372 0.0498 0.0488 0.1347 0.2277 0.2154 0.0896 0.2201 0.1568 0.1225 0.1330 0.1520 0.4963 0.1495 0.8806 0.8693 0.3737 0.2402 0.2676 0.2738 3.2957 0.4151 0.8603 1.3115 0.6398 0.6535 3.6414 2.2111 0.9897 1.3706 1.5458 1.6684 1.6615 1.6799 1.7256 1.7141 1.9515 1.9845 4.1516 5.6463 6.1888 7.0359 8.5327 8.8080 8.9294 9.2504 9.3173 9.4966 9.6664 9.7479 1.8880 5.1164 2.5586 0.5534 5.6094 3.8841 1.9244 6.1905 17.4707 1.8392 7.2786 260.5497 75.5446 53.9011 235.0062 69.4122 63.1966 64.4099 26.4911 126.5447 23.2781 107.4298 38.7605 83.4120 190.4985 113.9802 71.6934 33.5337 27.0087 441.0835 52.6527 74.5819 27.2492 88.4443 45.6176 562.2593 431.1301 45.5707 237.0361 348.8351 67.3877 302.9754 1460.0030 1020.7565 241.4733 193.2490 38.3141 45.4874 15.3922 758.3677 69.1650 2557.0557 1839.2268 1294.2474 982.8574 281.6532 91.6140 53.8034 150.7842 129.7496 217.5062 188.7324 167.1740 -0.02 -0.07 0.12 -0.05 -0.17 0.18 -0.10 0.03 0.14 0.05 -0.06 0.04 -0.01 -0.10 0.11 0.06 -0.02 -0.01 -0.09 0.06 0.02 0.13 -0.07 -0.30 -0.04 -0.02 0.10 0.05 0.31 -0.26 -0.07 0.07 -0.06 -0.08 0.07 -0.02 0.09 0.09 -0.14 0.18 0.06 -0.19 -0.00 0.01 -0.12 0.09 0.15 -0.18 -0.10 0.07 0.03 -0.15 0.13 0.02 0.11 -0.07 -0.19 0.12 -0.09 -0.12 0.10 0.19 -0.20 0.03 0.08 -0.11 -0.10 -0.09 0.26 -0.02 0.07 0.08 -0.14 -0.06 0.12 -0.02 0.20 0.20 0.02 0.06 0.02 0.07 0.06 -0.04 0.06 0.03 -0.09 -0.02 0.06 0.07 0.02 0.00 0.01 0.33 -0.07 -0.24 -0.28 -0.23 -0.04 -0.01 -0.02 -0.02 0.09 -0.05 -0.09 0.03 -0.00 -0.13 0.07 0.05 -0.12 0.00 -0.01 -0.02 -0.06 -0.07 -0.09 0.24 -0.13 -0.21 0.22 -0.21 -0.28 0.03 0.01 0.00 0.02 0.02 0.03 -0.21 -0.16 -0.00 -0.23 -0.15 0.06 0.09 0.06 -0.07 -0.01 -0.09 -0.04 0.02 -0.21 0.07 -0.03 0.01 0.02 0.00 -0.15 -0.19 -0.03 0.01 -0.08 0.01 0.08 -0.06 -0.03 -0.01 0.05 -0.03 0.24 0.42 -0.06 0.20 -0.27 0.15 -0.00 0.07 -0.04 0.00 0.09 -0.04 0.03 -0.00 0.06 0.17 -0.04 0.11 0.24 -0.00 -0.06 0.08 0.17 0.10 0.12 0.00 -0.03 0.07 -0.17 -0.02 -0.02 -0.21 -0.10 0.17 0.25 -0.08 0.06 0.12 0.15 0.00 0.08 0.12 -0.12 0.08 -0.09 0.02 -0.12 0.02 0.00 0.04 0.07 0.10 -0.01 0.04 -0.09 -0.02 -0.03 0.01 0.12 -0.00 -0.00 0.08 0.07 0.11 -0.06 0.03 -0.12 -0.06 -0.01 -0.07 -0.01 -0.21 0.03 -0.04 -0.14 -0.34 0.11 0.04 -0.08 -0.04 -0.02 -0.05 -0.04 0.14 0.24 -0.20 0.35 0.39 -0.16 0.04 -0.06 -0.03 0.04 0.10 -0.10 -0.19 0.06 -0.07 -0.19 0.10 -0.04 0.02 -0.05 -0.01 0.01 -0.01 0.03 -0.09 -0.19 0.11 -0.09 -0.17 0.12 -0.11 0.01 0.19 -0.05 -0.10 0.02 0.00 -0.00 -0.03 -0.01 -0.21 -0.03 -0.13 -0.12 0.10 -0.09 -0.09 0.06 -0.03 -0.01 0.00 0.05 0.23 -0.03 -0.11 0.15 -0.15 0.38 0.08 0.03 -0.02 -0.07 0.03 0.04 0.23 -0.01 0.09 0.20 0.00 0.00 0.08 -0.06 0.09 0.12 -0.05 -0.00 0.20 -0.03 -0.01 0.05 -0.04 0.32 0.04 0.05 0.37 -0.05 0.05 -0.09 0.16 -0.12 -0.10 0.17 -0.18 -0.02 -0.04 0.03 -0.02 -0.06 0.03 -0.16 -0.08 0.13 0.00 -0.03 0.02 -0.09 -0.02 -0.03 0.18 -0.07 0.16 -0.15 -0.10 0.08 0.07 0.09 -0.14 0.04 0.03 -0.03 0.16 0.01 0.12 -0.17 -0.25 -0.14 0.12 0.20 -0.14 -0.05 0.10 -0.02 0.16 0.02 0.12 0.14 0.04 0.10 -0.01 -0.04 0.08 -0.12 -0.08 0.09 0.13 -0.03 0.08 0.01 -0.02 0.06 -0.06 0.24 -0.18 -0.11 0.20 -0.26 -0.08 -0.18 -0.09 -0.11 -0.08 -0.16 -0.03 0.10 -0.01 -0.04 0.11 0.02 0.12 0.08 -0.34 -0.01 0.02 -0.03 0.06 0.05 -0.02 -0.09 0.01 -0.12 0.06 0.06 -0.04 -0.06 -0.03 0.08 -0.05 -0.01 0.02 -0.13 0.09 0.27 0.08 -0.25 -0.25 0.34 0.16 -0.16 0.06 -0.05 0.01 -0.13 0.10 0.31 -0.07 0.08 0.23 -0.03 0.01 -0.04 0.03 0.03 -0.05 -0.07 0.02 0.22 -0.03 0.01 -0.04 0.08 0.07 -0.11 -0.00 -0.08 -0.30 0.06 -0.23 0.01 0.07 -0.25 0.01 0.02 -0.05 -0.02 0.04 -0.05 -0.06 -0.07 -0.03 0.15 -0.01 -0.06 -0.06 -0.18 -0.07 -0.16 -0.04 -0.03 -0.07 0.07 0.03 0.02 0.07 -0.18 -0.13 0.17 -0.12 -0.01 -0.06 -0.01 0.03 0.18 0.02 -0.03 -0.02 0.05 -0.04 -0.36 0.12 0.06 -0.05 0.02 0.04 -0.05 0.02 0.02 0.20 0.09 0.11 0.15 0.11 0.13 0.00 0.02 0.02 0.17 0.07 0.11 0.02 -0.03 0.01 0.00 -0.04 -0.02 0.13 -0.01 0.03 0.15 -0.06 0.09 -0.19 0.20 0.17 -0.25 0.29 0.35 -0.03 -0.17 0.09 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.03 0.00 0.00 0.59 -0.49 0.39 0.01 -0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.01 -0.00 0.01 0.00 0.00 0.02 0.01 0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.35 0.28 -0.22 -0.01 0.02 0.02 -0.01 0.04 0.02 0.01 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.08 0.02 -0.02 -0.23 0.05 -0.10 -0.05 0.06 0.05 -0.05 0.12 0.15 0.05 -0.07 -0.10 -0.03 -0.04 -0.07 -0.09 0.04 0.03 -0.09 -0.03 -0.08 -0.09 0.06 -0.07 0.43 -0.20 0.08 -0.09 0.02 0.00 -0.06 0.01 -0.00 0.13 -0.02 0.02 0.18 0.05 0.05 -0.08 0.01 -0.01 0.24 -0.05 0.07 -0.01 -0.02 -0.00 0.06 -0.10 0.04 -0.06 -0.00 -0.03 -0.07 0.05 0.03 0.36 -0.15 0.02 0.37 -0.29 -0.10 0.10 -0.08 -0.08 -0.05 -0.03 0.00 -0.06 0.01 -0.03 0.03 -0.07 0.03 -0.12 -0.04 0.02 -0.08 0.09 -0.06 -0.07 0.07 -0.04 -0.05 -0.06 0.07 0.47 0.11 0.10 -0.11 0.06 -0.06 0.13 -0.02 0.06 -0.02 0.01 -0.01 -0.04 0.04 -0.04 -0.13 0.04 -0.03 -0.15 0.06 -0.02 0.12 0.04 -0.03 -0.11 0.03 -0.03 0.03 -0.04 0.03 -0.26 0.21 -0.16 0.34 0.02 0.07 0.39 -0.13 0.20 0.05 -0.02 -0.01 0.07 -0.10 -0.10 -0.06 0.09 -0.23 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.00 0.02 -0.03 -0.08 0.32 -0.28 0.21 0.01 0.01 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.02 0.01 -0.00 -0.00 0.02 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.06 0.04 -0.04 0.60 -0.49 0.39 0.05 0.01 0.02 0.04 0.03 0.06 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.01 0.01 -0.03 -0.02 0.04 -0.01 -0.10 -0.03 -0.00 -0.08 0.04 -0.03 0.03 0.06 -0.03 -0.07 -0.10 0.02 0.09 -0.10 -0.04 0.29 -0.06 -0.10 -0.08 -0.09 -0.04 -0.00 0.03 0.04 0.14 0.45 0.06 0.25 -0.10 0.01 0.22 -0.07 0.02 -0.11 0.01 -0.09 -0.21 -0.02 -0.08 0.14 -0.09 0.06 -0.14 0.01 -0.12 0.04 0.08 0.01 0.04 0.16 0.05 0.02 -0.02 0.02 -0.02 0.09 -0.01 0.05 -0.01 0.09 0.01 -0.10 0.11 -0.25 -0.07 0.42 0.03 0.01 0.02 0.03 0.01 -0.00 0.03 -0.01 0.00 -0.01 -0.01 0.02 0.04 0.01 -0.03 0.10 -0.03 -0.04 -0.08 0.03 0.02 0.04 0.05 0.06 0.01 -0.02 -0.01 0.02 0.89 -0.14 -0.07 0.03 -0.00 -0.06 0.03 0.00 -0.02 -0.03 -0.06 -0.03 -0.01 -0.03 -0.05 0.03 -0.02 -0.06 -0.06 -0.06 -0.02 -0.03 -0.00 -0.02 -0.06 -0.02 -0.01 0.00 -0.01 0.01 -0.06 0.00 0.02 -0.03 0.06 -0.10 -0.07 0.31 -0.00 0.01 0.03 0.04 0.02 0.02 0.02 0.01 0.00 0.01 0.01 0.01 -0.02 -0.00 0.02 0.05 -0.03 -0.04 0.19 -0.06 -0.10 -0.03 0.03 0.01 0.19 0.20 0.48 0.06 -0.04 0.02 0.10 -0.38 0.24 -0.03 0.03 -0.00 -0.02 0.03 0.01 -0.03 -0.02 -0.08 -0.35 -0.18 -0.08 -0.01 0.02 -0.04 -0.07 0.02 -0.13 -0.02 -0.01 -0.01 0.03 -0.07 0.01 -0.03 -0.03 -0.03 0.04 -0.25 -0.06 0.01 0.06 0.07 0.10 0.09 -0.13 -0.13 -0.01 0.30 -0.02 -0.01 -0.00 -0.03 0.01 -0.01 -0.01 0.00 -0.00 0.02 0.01 -0.02 -0.04 0.00 0.05 -0.11 0.01 0.07 -0.00 -0.03 0.03 0.24 0.24 0.75 0.08 0.00 0.04 -0.04 0.16 -0.11 0.02 -0.01 -0.03 0.00 -0.01 -0.01 0.01 0.02 0.04 0.23 0.12 0.04 0.06 -0.01 -0.06 0.03 -0.01 0.08 0.03 0.05 0.01 0.08 0.02 0.05 -0.02 -0.05 -0.03 0.06 -0.30 -0.13 -0.01 -0.03 -0.04 -0.04 -0.05 0.04 0.08 -0.01 -0.16 -0.03 0.03 -0.02 0.07 0.05 0.03 -0.05 0.07 -0.00 -0.16 -0.05 -0.04 0.03 -0.03 -0.06 0.08 0.07 -0.05 0.00 -0.02 -0.03 0.07 -0.00 0.02 0.01 0.01 0.04 -0.15 0.08 -0.23 0.00 -0.03 -0.03 0.01 -0.03 -0.04 0.12 0.01 0.11 -0.24 -0.21 0.08 -0.00 -0.01 -0.01 0.15 0.09 0.06 0.03 0.05 0.01 0.06 0.09 0.06 0.04 -0.02 0.04 0.05 -0.07 0.05 -0.01 -0.07 -0.08 -0.09 -0.08 0.10 -0.29 0.02 0.72 -0.00 -0.02 0.02 0.03 -0.02 0.02 -0.02 -0.01 -0.03 0.01 0.01 0.04 0.03 0.02 -0.03 0.01 -0.02 -0.05 -0.20 -0.08 -0.07 -0.10 -0.18 -0.16 -0.01 0.13 0.11 0.04 -0.07 0.11 -0.18 -0.14 -0.15 -0.12 -0.19 -0.24 -0.02 -0.04 -0.07 -0.00 -0.01 -0.06 -0.15 -0.08 -0.09 -0.03 -0.05 -0.06 0.17 0.24 0.04 0.21 0.45 0.22 -0.02 -0.09 0.10 -0.04 -0.01 0.29 0.01 0.05 0.06 0.05 0.11 0.01 0.11 0.01 -0.26 0.03 -0.00 0.00 -0.01 -0.14 0.09 -0.03 -0.10 -0.13 0.09 0.11 0.15 0.03 0.11 -0.12 0.07 0.17 -0.06 0.02 -0.02 -0.04 0.00 0.04 0.12 0.05 0.03 -0.01 -0.19 -0.06 -0.23 0.01 -0.01 0.01 -0.02 -0.00 0.03 -0.04 0.09 0.07 -0.55 -0.24 0.02 -0.01 -0.02 0.01 0.02 0.23 -0.01 -0.00 0.00 0.00 -0.01 -0.05 -0.03 -0.02 0.00 -0.03 -0.02 0.00 0.00 0.01 -0.04 -0.07 -0.18 -0.42 0.15 -0.18 0.14 -0.02 -0.00 0.01 0.01 -0.01 0.04 -0.03 0.03 0.00 0.03 0.01 -0.01 -0.04 -0.02 -0.02 0.05 -0.03 -0.05 -0.01 -0.02 0.02 0.02 -0.03 -0.04 -0.02 -0.04 -0.05 0.03 -0.40 -0.28 -0.28 -0.01 0.02 -0.01 0.01 0.02 -0.03 -0.02 -0.01 -0.02 -0.15 -0.20 -0.10 0.01 0.03 -0.02 0.15 0.15 -0.13 0.00 -0.00 -0.01 0.02 0.04 0.04 -0.00 -0.01 0.02 -0.01 0.01 -0.00 0.06 0.05 0.02 -0.26 -0.45 0.48 0.08 -0.03 -0.09 0.05 -0.03 -0.00 -0.08 0.01 -0.11 0.15 -0.03 0.11 0.12 -0.01 -0.06 -0.03 -0.02 0.07 0.07 0.10 0.05 -0.10 0.02 0.02 -0.06 -0.07 -0.13 -0.04 -0.00 0.01 0.23 0.18 0.10 -0.08 0.02 -0.04 -0.06 0.01 -0.07 -0.03 0.12 0.06 -0.48 -0.20 0.00 -0.05 0.04 -0.04 -0.15 0.19 -0.00 0.02 0.02 0.00 0.02 0.06 0.04 -0.03 -0.02 0.04 -0.03 -0.02 0.02 -0.03 -0.07 -0.06 0.08 -0.04 -0.31 -0.29 0.01 0.44 0.00 -0.01 -0.00 0.01 -0.02 0.02 -0.02 0.00 -0.03 -0.01 0.01 0.02 0.00 -0.00 -0.01 0.00 -0.01 0.01 0.03 0.18 0.02 -0.16 -0.22 0.12 -0.46 -0.39 0.14 0.05 0.04 0.03 0.04 0.16 -0.05 0.20 0.15 -0.20 -0.00 0.00 0.01 0.07 0.07 0.03 0.10 0.19 -0.11 -0.03 -0.03 0.03 -0.00 -0.06 -0.07 0.08 0.38 0.29 -0.01 -0.11 0.10 -0.05 0.03 0.11 -0.01 -0.00 -0.01 0.02 0.03 -0.07 0.01 -0.00 -0.02 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 0.01 -0.00 0.01 0.01 -0.00 -0.00 0.02 0.09 0.22 0.22 -0.16 -0.38 -0.36 0.18 0.01 0.01 0.00 -0.03 -0.08 0.10 0.13 -0.11 -0.17 0.00 0.00 0.00 -0.03 -0.02 -0.00 -0.07 -0.03 0.20 -0.01 0.01 -0.00 0.03 -0.00 -0.06 0.14 0.43 0.34 -0.01 0.07 -0.06 0.06 -0.19 -0.26 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.02 0.03 0.01 -0.02 0.01 -0.03 -0.01 0.06 0.00 0.01 0.01 0.02 0.02 0.00 -0.00 -0.05 0.01 0.03 0.03 -0.02 0.01 -0.02 0.06 0.04 -0.08 0.00 0.01 -0.00 -0.18 -0.19 -0.14 -0.02 -0.00 -0.01 -0.02 -0.01 -0.01 -0.11 -0.02 0.01 0.50 0.47 0.13 -0.05 0.01 0.01 0.02 -0.17 0.13 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.01 -0.09 -0.02 0.03 0.02 -0.02 -0.06 -0.01 0.17 -0.25 0.03 0.48 -0.01 -0.02 -0.02 0.04 -0.00 -0.02 0.00 0.02 0.03 0.01 0.00 0.01 -0.02 -0.03 -0.03 -0.02 -0.01 -0.03 -0.08 -0.07 0.21 -0.37 -0.20 0.50 -0.09 -0.06 0.03 -0.05 -0.02 -0.05 -0.04 -0.03 0.05 -0.01 -0.04 -0.02 -0.03 0.01 0.00 -0.04 0.04 0.02 0.18 -0.11 -0.07 0.03 0.00 0.01 0.01 0.00 -0.01 0.04 0.09 0.08 0.05 0.02 -0.09 -0.11 0.57 0.24 0.01 -0.01 -0.00 0.01 0.12 0.05 -0.05 -0.02 0.03 0.08 -0.10 -0.02 0.17 0.01 -0.13 -0.10 0.18 0.08 0.02 -0.08 0.15 -0.01 -0.14 -0.07 0.06 -0.17 0.00 0.07 0.11 -0.09 0.15 0.09 -0.18 0.07 0.05 -0.02 0.04 0.03 0.00 0.03 -0.00 -0.02 0.05 -0.03 0.05 -0.12 0.12 0.05 -0.14 0.15 0.08 -0.13 0.01 0.02 -0.13 0.11 0.05 -0.01 0.01 0.01 -0.02 -0.06 -0.05 -0.03 -0.01 0.02 0.03 -0.20 0.09 -0.02 -0.00 -0.05 -0.10 -0.41 -0.11 0.11 -0.16 -0.53 -0.02 -0.01 0.03 0.01 0.02 0.00 -0.02 -0.02 0.03 0.03 0.01 -0.00 -0.02 -0.02 -0.02 0.01 -0.04 -0.12 0.01 0.00 -0.02 0.05 0.03 -0.08 0.00 0.01 -0.01 -0.23 -0.07 -0.23 0.02 0.01 -0.01 0.00 0.02 -0.00 -0.03 0.03 -0.01 -0.28 0.05 0.08 -0.01 0.03 0.01 0.22 -0.02 0.03 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.02 0.01 -0.10 -0.10 0.03 -0.06 -0.01 0.13 0.77 0.26 0.01 -0.02 -0.14 -0.07 -0.03 0.16 0.00 0.25 0.07 -0.20 -0.21 0.13 0.17 -0.03 -0.13 0.09 -0.01 -0.21 0.18 -0.03 -0.13 0.01 -0.05 0.03 -0.10 -0.07 0.04 0.01 0.00 0.00 0.12 -0.01 0.09 0.02 0.01 -0.01 -0.01 0.04 -0.01 -0.02 0.00 0.02 0.09 0.30 0.19 0.07 -0.00 -0.02 -0.13 -0.17 0.14 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.01 -0.03 0.07 -0.12 -0.01 0.03 -0.03 -0.11 -0.57 -0.15 -0.12 0.01 -0.01 -0.12 0.10 -0.07 0.11 -0.03 0.16 0.18 -0.08 0.07 -0.10 0.26 -0.08 -0.10 -0.26 -0.11 -0.12 -0.42 -0.09 -0.04 -0.02 0.04 0.11 0.08 -0.12 0.01 0.00 -0.00 0.12 0.07 0.09 -0.02 -0.00 -0.01 -0.03 -0.00 -0.02 -0.00 0.06 0.03 -0.09 0.05 0.05 -0.03 0.03 0.02 -0.02 0.03 0.04 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.04 -0.13 -0.03 -0.03 0.00 -0.01 -0.03 -0.25 -0.16 0.36 -0.32 -0.30 0.09 0.08 0.08 -0.09 0.02 0.04 0.02 -0.01 -0.08 -0.05 -0.05 -0.05 0.13 -0.06 0.06 0.28 -0.23 -0.03 0.05 0.09 -0.15 0.05 0.06 0.03 -0.03 -0.02 0.01 -0.03 -0.06 -0.07 -0.01 -0.00 0.02 0.06 -0.06 0.06 -0.07 0.07 0.02 -0.16 0.29 0.20 -0.18 -0.05 -0.01 -0.04 -0.08 0.11 0.00 0.00 -0.01 0.01 0.04 0.02 -0.01 0.00 -0.05 0.01 0.05 0.63 0.01 -0.02 -0.04 -0.00 0.01 0.00 0.30 -0.08 -0.12 -0.03 -0.04 -0.02 0.02 0.01 -0.01 -0.01 -0.02 0.04 0.03 0.02 -0.01 -0.06 0.03 -0.03 -0.10 0.08 0.03 0.09 0.16 -0.16 0.20 0.16 -0.05 -0.04 -0.03 0.01 -0.01 0.02 -0.00 0.03 0.01 0.01 0.11 -0.06 0.10 0.04 -0.03 -0.00 0.10 -0.14 -0.09 -0.27 -0.03 -0.00 0.04 0.05 -0.06 -0.00 -0.00 -0.01 -0.00 0.03 0.01 -0.03 -0.01 -0.05 0.04 -0.10 0.81 -0.00 0.00 0.01 0.01 0.06 0.02 -0.13 0.04 0.04 0.01 0.02 0.02 -0.01 0.02 0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 0.04 -0.02 -0.05 -0.04 -0.12 0.29 -0.00 -0.01 -0.00 -0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.07 0.04 0.04 0.47 -0.37 -0.39 0.01 0.00 0.00 -0.03 0.48 -0.29 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.04 0.00 -0.03 0.01 0.06 0.19 -0.00 0.12 -0.03 0.06 -0.00 0.00 -0.01 -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 0.00 -0.01 0.58 0.49 -0.01 -0.01 -0.02 0.01 0.07 -0.04 -0.00 -0.00 -0.00 -0.01 -0.01 -0.03 0.42 -0.31 0.14 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.08 -0.22 -0.22 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.03 -0.05 -0.04 0.01 0.01 0.02 0.01 -0.02 -0.10 0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.01 0.02 -0.07 0.15 -0.21 -0.26 -0.24 -0.19 0.22 -0.17 0.28 -0.11 0.27 0.11 0.20 0.47 -0.06 0.19 -0.00 -0.07 0.09 0.03 0.02 -0.03 0.01 0.00 0.00 -0.06 -0.04 -0.06 0.01 -0.00 -0.01 -0.03 0.05 -0.04 -0.04 0.03 0.02 0.04 0.05 0.01 0.06 0.03 0.03 -0.17 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.04 0.01 0.01 -0.01 -0.02 -0.00 0.07 0.05 0.30 0.11 0.12 -0.02 -0.03 0.01 -0.00 0.01 0.00 0.00 0.01 -0.02 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.02 -0.00 -0.18 -0.24 0.70 0.13 0.11 -0.18 0.03 0.02 -0.00 -0.00 -0.00 -0.00 0.03 -0.01 -0.02 -0.10 0.13 -0.22 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.39 0.14 0.05 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.05 -0.01 -0.04 0.01 -0.01 0.02 -0.13 0.30 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.18 -0.01 -0.16 0.01 0.01 0.02 0.00 -0.00 0.01 0.05 -0.05 0.03 0.09 0.02 0.02 -0.42 0.02 -0.14 0.01 0.00 -0.04 0.04 0.03 0.00 -0.01 -0.01 0.00 0.03 0.06 0.04 0.01 0.01 -0.00 -0.02 -0.00 0.05 -0.05 0.03 -0.02 -0.15 0.07 0.03 -0.06 -0.00 0.01 0.27 0.03 0.05 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.05 -0.01 0.01 0.01 0.00 -0.05 -0.05 0.65 -0.04 0.42 0.16 0.24 -0.02 -0.00 -0.04 -0.03 -0.05 -0.05 0.04 0.03 -0.06 0.03 -0.13 0.04 -0.05 -0.17 -0.36 0.02 0.01 0.10 0.10 0.00 -0.00 0.04 0.08 0.08 -0.03 0.03 0.01 0.02 -0.02 -0.01 -0.01 0.16 0.02 -0.46 0.04 -0.00 -0.00 -0.03 0.01 0.04 0.02 0.25 0.29 0.08 -0.06 0.02 -0.01 0.00 0.02 -0.03 -0.08 -0.06 0.00 -0.01 -0.01 -0.02 0.04 0.06 -0.00 -0.00 -0.01 -0.00 -0.02 -0.02 0.45 -0.03 0.24 0.05 0.08 0.01 0.00 -0.01 -0.02 -0.02 -0.01 0.01 0.01 -0.02 0.01 -0.04 0.01 -0.02 -0.05 -0.12 0.01 -0.06 -0.24 0.09 0.04 0.04 -0.10 -0.11 -0.10 0.04 0.01 -0.00 0.01 0.01 0.02 -0.00 -0.30 0.04 0.58 0.01 -0.00 -0.00 -0.01 0.00 0.01 0.14 -0.39 -0.44 -0.00 -0.03 0.01 0.02 -0.00 -0.03 0.05 0.12 0.08 -0.01 0.02 0.02 0.02 -0.10 0.03 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.14 -0.01 0.07 0.07 -0.02 0.04 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 0.02 -0.01 -0.00 0.00 0.01 -0.03 -0.00 -0.27 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.12 0.10 0.11 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.03 0.00 0.04 0.11 0.06 0.02 -0.01 -0.02 0.85 0.27 -0.13 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.03 -0.00 0.01 0.01 -0.11 -0.16 -0.11 0.02 -0.04 -0.26 -0.03 0.51 0.07 -0.09 -0.16 0.06 0.06 -0.08 0.01 0.02 -0.03 -0.05 0.06 -0.06 -0.17 -0.35 -0.06 -0.01 0.06 -0.09 -0.04 -0.02 0.02 0.01 0.01 -0.00 0.08 -0.02 0.06 0.01 -0.00 0.01 0.12 -0.07 -0.04 0.02 0.01 0.00 -0.02 0.02 0.03 -0.06 0.05 0.01 0.01 -0.04 0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.02 -0.00 -0.00 0.00 -0.01 -0.03 -0.09 -0.02 0.46 -0.00 0.41 -0.24 0.29 -0.03 0.03 -0.05 -0.03 0.02 -0.01 0.00 0.05 -0.08 0.03 0.03 -0.02 0.04 0.53 0.05 -0.16 0.00 -0.00 0.04 0.06 0.04 0.00 -0.01 -0.00 -0.00 0.06 -0.00 0.05 0.00 0.01 -0.01 -0.02 0.01 -0.00 -0.01 -0.02 0.02 0.14 0.05 0.02 -0.04 0.01 0.04 0.12 0.17 -0.15 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 0.06 -0.01 -0.01 -0.01 -0.01 -0.03 -0.03 -0.54 0.04 -0.35 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.02 0.20 0.28 -0.03 -0.03 0.08 -0.06 -0.06 0.02 0.00 -0.00 0.00 0.03 -0.03 -0.05 -0.37 0.06 0.49 0.00 0.00 0.00 -0.00 0.00 0.00 -0.32 0.39 0.45 0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.03 0.08 0.05 0.02 -0.01 -0.01 -0.02 0.10 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.05 0.07 0.06 0.00 -0.02 -0.02 -0.01 -0.01 0.00 -0.01 -0.00 -0.01 0.03 -0.05 0.00 -0.40 0.61 -0.55 -0.01 -0.01 0.01 0.02 0.01 0.00 -0.00 0.00 -0.00 -0.03 0.01 -0.02 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.02 0.02 0.02 0.13 -0.20 -0.17 -0.01 -0.00 0.00 -0.15 -0.09 0.17 -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 0.01 0.02 0.01 -0.00 0.01 -0.04 -0.05 -0.00 0.06 0.03 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.06 -0.03 -0.01 -0.50 0.05 0.66 -0.01 -0.01 0.01 0.04 0.03 -0.00 0.00 0.00 -0.00 0.05 0.01 0.04 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.02 -0.04 -0.16 -0.04 -0.03 -0.01 -0.01 0.00 0.26 -0.21 0.19 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.04 0.01 -0.01 0.01 -0.00 -0.02 -0.03 0.02 -0.32 0.01 -0.12 0.00 0.02 0.02 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.02 0.05 0.44 0.29 -0.00 -0.00 0.00 0.03 0.02 -0.00 0.00 0.00 -0.00 -0.35 0.07 -0.29 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.04 -0.01 -0.13 0.26 0.20 0.00 -0.00 0.00 -0.07 0.27 -0.20 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.00 0.01 -0.00 0.05 0.18 -0.05 -0.43 0.18 -0.05 0.02 0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.02 -0.01 0.14 0.45 0.21 0.00 0.01 -0.01 0.15 0.10 -0.03 0.01 0.01 -0.01 0.38 -0.08 0.32 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.02 -0.00 -0.07 0.15 0.12 0.03 -0.01 0.00 -0.01 0.16 -0.16 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.02 0.00 -0.06 0.17 -0.03 -0.01 -0.00 -0.05 -0.19 0.07 0.47 0.22 -0.05 0.04 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 0.01 0.00 -0.02 -0.17 -0.10 0.02 0.06 -0.04 0.53 0.36 -0.10 0.05 0.04 -0.03 -0.09 0.02 -0.07 -0.01 0.00 -0.00 -0.02 -0.01 0.02 0.00 0.01 0.00 0.03 -0.04 -0.03 0.12 -0.07 0.01 -0.01 -0.04 0.04 -0.00 -0.01 -0.00 0.01 0.05 0.05 -0.02 -0.06 0.02 -0.22 0.64 -0.10 0.00 0.00 0.01 0.04 -0.02 -0.11 -0.06 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 0.05 -0.01 -0.06 -0.04 0.01 0.50 0.40 -0.27 0.00 -0.00 0.00 0.00 0.00 0.00 -0.07 -0.02 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.02 -0.01 0.00 -0.00 0.00 -0.04 -0.06 -0.01 0.11 0.51 0.46 0.00 0.01 -0.00 0.03 -0.08 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 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.13 -0.45 -0.07 0.01 0.01 -0.01 0.03 0.03 -0.02 -0.00 -0.00 -0.00 -0.03 0.03 -0.02 0.53 -0.41 0.38 0.00 -0.00 0.00 0.00 0.00 0.00 0.15 0.35 0.14 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 0.03 -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 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.00 -0.01 0.51 0.28 0.19 0.02 0.07 -0.04 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.05 0.02 -0.04 -0.01 -0.01 -0.00 -0.02 -0.01 0.04 -0.03 0.03 -0.01 0.10 -0.30 -0.24 0.12 0.03 0.01 0.33 -0.40 0.31 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 0.03 -0.04 -0.11 0.23 -0.04 0.05 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.10 -0.02 -0.02 0.12 0.47 -0.27 -0.03 -0.01 -0.04 -0.03 -0.03 0.02 0.01 -0.00 0.01 -0.03 -0.03 0.00 -0.14 -0.06 0.18 0.00 -0.00 0.00 -0.02 0.04 0.04 0.74 0.19 0.08 -0.05 0.06 -0.04 0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.01 -0.00 0.03 -0.13 0.09 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.04 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.05 -0.00 -0.03 -0.05 0.03 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.06 -0.05 -0.01 -0.15 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.14 -0.67 0.70 -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 -0.07 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 0.01 -0.00 0.06 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.03 -0.00 0.00 0.00 -0.00 -0.04 -0.05 -0.02 0.49 0.82 0.24 0.00 0.00 0.00 -0.00 -0.00 0.00 0.04 -0.10 0.11 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.02 0.04 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.07 -0.05 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.04 -0.05 -0.02 0.03 -0.05 0.00 -0.00 0.00 -0.07 0.59 0.80 -0.00 -0.00 0.00 0.00 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 0.03 0.00 0.01 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 -0.01 0.00 -0.00 0.95 -0.19 0.22 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.06 0.01 -0.01 -0.04 -0.07 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.07 -0.05 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 -0.01 0.01 -0.19 0.23 -0.03 -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 -0.03 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.03 0.00 0.91 0.27 -0.04 -0.00 0.00 -0.00 0.01 -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 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.32 0.09 0.35 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.02 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.03 0.01 -0.04 0.79 -0.20 0.31 -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 -0.00 -0.00 0.00 0.00 -0.06 0.38 0.57 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 -0.03 -0.04 -0.01 0.50 0.25 -0.46 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.06 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.04 -0.07 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.12 0.99 -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 -0.01 -0.00 -0.01 0.01 -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 -0.02 0.03 -0.05 0.25 -0.51 0.81 -0.00 0.00 -0.00 -0.01 0.04 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 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 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.57 0.76 -0.10 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 -0.01 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.05 -0.04 0.01 -0.26 -0.10 0.01 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 -0.00 0.00 -0.00 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 0.00 -0.00 0.00 0.01 -0.55 0.15 0.67 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -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 0.06 -0.02 -0.03 -0.42 0.11 -0.19 -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 -0.04 0.42 0.59 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 0.03 -0.01 -0.06 -0.48 -0.26 0.41 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 11.00931 18.99840 18.99840 18.99840 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 177.07573 1442.75521 4712.47926 5232.05348 1.0 0.0019 0.00224 -0.00193 0.99995 0.00956 -0.00223 -0.00956 0.99995 asymmetric 1 0.06003 0.01838 0.01655 1.25090 0.38297 0.34494 450665.4 13.14 22.49 35.78 59.26 74.29 92.27 111.64 138.86 149.03 170.89 212.41 248.52 283.72 308.92 346.06 361.17 427.59 444.15 467.14 492.41 502.19 525.05 540.88 583.72 628.14 634.66 659.50 714.85 733.17 762.01 806.52 871.09 963.00 1069.40 1155.85 1255.35 1362.41 1378.34 1419.29 1535.26 1662.56 1787.27 2005.05 2172.44 2310.60 2324.32 2328.85 2354.39 2407.91 2536.32 2577.90 3636.52 4297.71 4511.98 4822.54 5335.98 5436.77 5481.89 5521.68 5540.05 5569.06 5604.18 5618.80 0.171649 0.191288 0.192232 0.119873 -783.730525 -783.710887 -783.709942 -783.782302 120.035 64.479 152.293 0.000 0.000 0.000 0.889 2.981 41.421 0.889 2.981 31.942 118.258 58.518 78.929 1 0.593 1.987 8.192 2 0.593 1.986 7.123 3 0.593 1.985 6.202 4 0.594 1.981 5.201 5 0.596 1.977 4.754 6 0.597 1.971 4.326 7 0.599 1.964 3.951 8 0.603 1.952 3.523 9 0.605 1.946 3.386 10 0.609 1.934 3.120 11 0.617 1.905 2.703 12 0.626 1.876 2.406 13 0.637 1.844 2.159 14 0.645 1.819 2.003 15 0.658 1.778 1.799 16 0.663 1.761 1.723 17 0.691 1.679 1.433 18 0.698 1.657 1.369 19 0.709 1.626 1.286 20 0.721 1.591 1.202 21 0.726 1.577 1.171 22 0.738 1.544 1.101 23 0.747 1.521 1.056 24 0.771 1.458 0.942 25 0.797 1.390 0.837 26 0.801 1.380 0.823 27 0.816 1.342 0.771 28 0.852 1.257 0.666 29 0.865 1.229 0.635 30 0.885 1.184 0.588 31 0.916 1.117 0.523 32 0.964 1.020 0.440 0.728154e-55 -55.137777 -126.959422 0.653705e+24 23.815382 54.836944 0.368238e-69 -69.433872 -159.877398 1 0.226954e+02 1.355937 3.122160 2 0.132523e+02 1.122292 2.584172 3 0.832896e+01 0.920591 2.119739 4 0.502257e+01 0.700926 1.613942 5 0.400291e+01 0.602376 1.387021 6 0.321852e+01 0.507657 1.168923 7 0.265517e+01 0.424092 0.976508 8 0.212778e+01 0.327926 0.755078 9 0.197992e+01 0.296647 0.683055 10 0.172099e+01 0.235779 0.542902 11 0.137441e+01 0.138115 0.318022 12 0.116567e+01 0.066576 0.153298 13 0.101225e+01 0.005288 0.012176 14 0.923273e+00 -0.034670 -0.079831 15 0.815040e+00 -0.088821 -0.204519 16 0.777116e+00 -0.109514 -0.252166 17 0.640933e+00 -0.193188 -0.444831 18 0.612999e+00 -0.212540 -0.489392 19 0.577347e+00 -0.238563 -0.549311 20 0.541786e+00 -0.266173 -0.612885 21 0.528920e+00 -0.276610 -0.636918 22 0.500612e+00 -0.300499 -0.691924 23 0.482321e+00 -0.316664 -0.729145 24 0.437481e+00 -0.359041 -0.826723 25 0.397046e+00 -0.401160 -0.923704 26 0.391555e+00 -0.407208 -0.937631 27 0.371566e+00 -0.429964 -0.990028 28 0.331715e+00 -0.479236 -1.103481 29 0.319772e+00 -0.495160 -1.140148 30 0.302075e+00 -0.519885 -1.197079 31 0.277111e+00 -0.557347 -1.283339 32 0.245249e+00 -0.610393 -1.405481 0.330588e+10 9.519287 21.918968 1 0.232009e+02 1.365504 3.144189 2 0.137617e+02 1.138674 2.621893 3 0.884395e+01 0.946646 2.179734 4 0.554740e+01 0.744089 1.713329 5 0.453401e+01 0.656483 1.511608 6 0.375713e+01 0.574856 1.323656 7 0.320183e+01 0.505399 1.163724 8 0.268574e+01 0.429063 0.987955 9 0.254208e+01 0.405189 0.932981 10 0.229216e+01 0.360244 0.829493 11 0.196253e+01 0.292816 0.674235 12 0.176838e+01 0.247576 0.570065 13 0.162900e+01 0.211922 0.487969 14 0.154997e+01 0.190323 0.438234 15 0.145618e+01 0.163217 0.375820 16 0.142407e+01 0.153532 0.353520 17 0.131289e+01 0.118229 0.272233 18 0.129106e+01 0.110945 0.255460 19 0.126376e+01 0.101665 0.234092 20 0.123725e+01 0.092456 0.212888 21 0.122784e+01 0.089143 0.205259 22 0.120754e+01 0.081901 0.188585 23 0.119472e+01 0.077266 0.177910 24 0.116437e+01 0.066092 0.152181 25 0.113847e+01 0.056322 0.129686 26 0.113507e+01 0.055023 0.126695 27 0.112295e+01 0.050359 0.115955 28 0.110003e+01 0.041404 0.095336 29 0.109351e+01 0.038823 0.089393 30 0.108417e+01 0.035096 0.080811 31 0.107166e+01 0.030055 0.069205 32 0.105691e+01 0.024037 0.055348 0.100000e+01 0.000000 0.000000 0.926174e+08 7.966692 18.343987 0.213502e+07 6.329403 14.573988 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5104 1.6218 0.2566 3.8754 17.2296 -32.2933 -49.0639 6.7310 1.7929 1.0979 38.6055 -10.9175 -27.6880 6.7310 1.7929 1.0979 93.4658 -0.3870 7.4830 73.5092 103.0877 3.7234 -31.4353 14.9602 13.3132 -25.8244 -1233.8489 -425.6802 -270.5692 190.6922 -79.8671 123.8656 -3.6334 -24.6793 13.2794 -83.6888 -283.4846 -102.3624 -20.5312 29.7991 -40.5260 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9021747 5.916E-9 3.999E-6 0.1716494 0.1912882 -783.7108865 -783.7099423 -783.7823015 14.6000862,1.2411077,-15.8411939,16.7585905,8.0652922,10.2710036 C01 [X(B1F3H13O6)] 0.857288 1.1261321 0.5670841 2.1564851 0.1699307 0.0810423 0.2687789 1.9003782 0.1108123 0.0593421 0.0540896 1.8037073 -0.8648875 -0.0463232 0.2699686 -0.0436982 -0.4526436 -0.0455392 0.3393896 -0.0046231 -0.7991771 -0.8229627 -0.3551798 -0.0672597 -0.4595414 -1.079216 0.022959 -0.0160394 0.0802486 -0.4722673 -1.1157292 0.1510618 -0.2009759 0.2296429 -0.6128038 0.0391256 -0.2302491 0.021125 -0.5041123 -1.4780302 -0.1301625 -0.2301303 -0.1472646 -0.5588432 -0.1629458 -0.2802105 -0.211014 -0.8519571 1.9522815 0.0068452 0.1115289 -0.0614418 0.2467034 -0.0166296 0.0368607 -0.0060978 0.2730426 0.8860664 0.3652291 0.1972199 0.2896357 0.4444987 0.0712609 0.2114916 0.0978247 0.4043406 0.3635273 -0.0172181 0.0176324 0.0282867 0.2593681 -0.0042171 0.02423 -0.0094238 0.3693522 0.3800712 -0.0270901 0.0110348 -0.0154452 0.2723345 -0.0468863 0.0202456 -0.0205031 0.3353194 0.3613146 -0.0110051 -0.0375455 -0.0181221 0.3474683 0.0215755 0.004218 0.0303132 0.2428166 -0.7432549 0.0224295 -0.1723873 0.0143438 -1.2900383 -0.0720844 -0.218338 -0.1024902 -0.6303562 0.2918989 0.0675614 0.0147158 0.1139824 1.1550261 0.447526 0.0463139 0.5304562 0.5543229 -1.2438083 -0.0547525 0.0650044 -0.0413075 -0.4507318 -0.0899133 0.0843058 -0.0676276 -0.8917163 0.3032699 0.0292963 0.0392596 0.0283683 0.3169831 0.0238852 0.0726098 0.0011048 0.3575744 0.4643685 -0.3841914 0.1279671 -0.3623741 1.1609594 -0.3361389 0.1538846 -0.4114774 0.4174767 0.3434171 0.0128769 -0.2031071 0.0143481 0.2925828 0.1047145 -0.2664904 0.0936978 1.0816785 -0.6339877 0.0109121 -0.0564896 -0.0068292 -0.809939 -0.1133608 -0.0690138 -0.1506306 -0.6190536 0.386312 0.0033908 0.0201875 -0.0092617 0.2998683 -0.0427968 0.0097506 -0.0721688 0.3160998 -0.6987463 0.0738128 -0.1106261 0.0436875 -0.8238697 0.1368679 -0.1433338 0.1978582 -0.6437726 0.5867602 0.0984674 0.1053523 0.0980973 0.2931765 0.0170385 0.1247439 -0.0033603 0.3753563 -0.6669104 0.0175223 0.1187295 0.0356788 -0.5865995 -0.1192939 0.1307277 -0.0985782 -0.7629688 0.4938362 0.0180129 -0.0656952 0.0175753 0.3319997 0.0384359 -0.0658329 0.0205129 0.2653308 0.2987081 -0.0214263 -0.0354265 -0.01714 0.3433377 0.0156049 -0.0286059 0.0307639 0.3789633 69.6500059|1.9483947|61.7928112|1.7867198|2.4867853|58.5440619 -0.000005203 -0.000000653 -0.000020195 -0.000001606 -0.000001322 0.000008249 -0.000002000 0.000003538 -0.000002684 0.000001550 -0.000003132 0.000002923 0.000003072 0.000001976 0.000014035 0.000003161 0.000001390 -0.000000869 -0.000005053 0.000000048 0.000000407 0.000000151 -0.000003908 0.000001225 -0.000001427 -0.000000111 0.000000992 -0.000000888 -0.000001132 -0.000000088 0.000004072 -0.000006841 0.000001432 -0.000002086 -0.000000829 0.000001787 0.000000551 -0.000000461 0.000003367 0.000000554 0.000000887 -0.000000778 -0.000000220 0.000008144 -0.000001909 0.000000294 -0.000002552 -0.000005550 0.000002554 -0.000001152 -0.000002793 0.000000326 0.000001704 0.000001597 0.000000692 0.000003059 -0.000001492 0.000001371 -0.000002531 0.000000751 0.000003026 0.000002673 -0.000000087 -0.000000263 0.000000183 0.000002978 -0.000002629 0.000001020 -0.000003295 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1988,-.6902,-.2983;-1.0677,-.654,.7769;.1773,.6304,-.6596;.9473,-1.4532,-.0392;-.8916,-1.3103,-1.4848;-2.0174,-1.3106,-1.5283;1.5635,1.3854,-.299;4.1245,-.8704,1.0761;2.1711,3.9096,2.3227;-4.4928,-1.2675,1.5745;2.4722,1.6331,.0124;2.4642,2.4587,.5963;-3.3016,-1.3364,-1.5207;-3.7554,-.7543,-2.1411;2.8876,.8018,.4771;-3.6578,-1.1789,-.5976;2.5154,3.7636,1.4347;2.9209,4.5858,1.1364;3.2461,-.4754,1.109;2.5922,-1.1518,.8662;-3.8841,-.8452,.9595;-3.029,-.7516,1.4008;-.4979,-2.1397,-1.7812; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1988,-.6902,-.2983;-1.0677,-.654,.7769;.1773,.6304,-.6596;.9473,-1.4532,-.0392;-.8916,-1.3103,-1.4848;-2.0174,-1.3106,-1.5283;1.5635,1.3854,-.299;4.1245,-.8704,1.0761;2.1711,3.9096,2.3227;-4.4928,-1.2675,1.5745;2.4722,1.6331,.0124;2.4642,2.4587,.5963;-3.3016,-1.3364,-1.5207;-3.7554,-.7543,-2.1411;2.8876,.8018,.4771;-3.6578,-1.1789,-.5976;2.5154,3.7636,1.4347;2.9209,4.5858,1.1364;3.2461,-.4754,1.109;2.5922,-1.1518,.8662;-3.8841,-.8452,.9595;-3.029,-.7516,1.4008;-.4979,-2.1397,-1.7812; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF68 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 654.0125235701 23 23 23 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) -0.0193495859 0.000000 1.382893 0.000000 1.419890 2.294156 0.000000 1.400981 2.316203 2.306334 0.000000 1.507370 2.361630 2.364252 2.343435 0.000000 2.281433 2.578224 3.055942 3.320695 1.126650 0.000000 2.722860 3.498517 1.619145 2.916287 3.834080 4.647835 0.000000 4.540139 5.205324 4.565733 3.417387 5.649186 6.685806 3.679449 0.000000 5.800365 5.805563 4.860272 5.986242 7.150088 7.721640 3.689704 5.312032 0.000000 4.720038 3.569864 5.513865 5.677373 4.725436 3.969450 6.872142 8.640858 8.471662 0.000000 3.553726 4.283235 2.593047 3.442852 4.713858 5.585346 0.992059 3.182567 3.257369 7.704885 0.000000 4.219966 4.711234 3.185932 4.243592 5.458743 6.229505 1.662810 3.750990 2.274039 7.952460 1.011286 0.000000 3.396915 3.276489 4.088085 4.501266 2.410411 1.284473 5.707003 7.880865 8.499551 3.317219 6.671261 7.220075 0.000000 4.006105 3.968440 4.424671 5.198191 2.990155 1.924982 6.021760 8.512139 8.763524 3.822627 7.008579 7.516630 0.964182 0.000000 3.514767 4.225337 2.944055 3.019358 4.753154 5.704662 1.642015 2.164486 3.684779 7.743169 1.038968 1.714312 6.846143 7.307905 0.000000 3.506100 2.978829 4.240865 4.646886 2.907979 1.890630 5.824619 7.966229 8.270158 2.328694 6.771733 7.220538 1.001965 1.603814 6.922442 0.000000 5.496135 5.725946 4.435110 5.643286 6.773176 7.421178 3.093212 4.918534 0.963554 8.628278 2.562037 1.551869 8.281476 8.515894 3.134945 8.164976 0.000000 6.295017 6.594881 5.137899 6.461121 7.494610 8.139700 3.761038 5.587657 1.557773 9.455958 3.191092 2.241547 8.991772 9.155889 3.841101 8.917194 0.963957 0.000000 3.727511 4.330237 3.710607 2.749396 4.954358 5.946228 2.876839 0.963711 4.675065 7.793252 2.499392 3.079494 7.108405 7.724094 1.469370 7.146408 4.313840 5.071648 0.000000 3.059244 3.694678 3.366949 1.901664 4.205847 5.196845 2.975469 1.572034 5.283599 7.121263 2.915306 3.622908 6.361470 7.035152 2.013798 6.419171 4.948841 5.753353 0.971679 0.000000 3.897132 2.828832 4.614525 4.970861 3.891840 3.144921 6.019614 8.009550 7.818637 0.962817 6.887829 7.165823 2.594671 3.104598 6.985820 1.608444 7.900702 8.708286 7.141388 6.484271 0.000000 3.301609 2.060449 4.054058 4.286756 3.634216 3.148898 5.342928 7.161853 7.043915 1.561759 6.154497 6.413157 2.991970 3.615637 6.186460 2.138123 7.150449 7.997377 6.287931 5.660717 0.966859 0.000000 2.095107 3.012697 3.063892 2.365307 0.964770 1.749333 4.344269 5.580564 7.781990 5.289663 5.125716 5.964271 2.928084 3.558064 5.021407 3.508429 7.366947 8.089060 5.014124 4.187320 4.544671 4.296354 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5808,-.5393,-.0921;-1.0925,.2618,.9123;.2911,.2191,-.9172;.0965,-1.6602,.4055;-1.7074,-1.0435,-.9573;-2.6831,-.4805,-.9762;1.9099,.2253,-.8832;3.3246,-2.4799,1.1707;4.1501,2.7392,.6255;-4.1616,1.7655,1.9438;2.8698,.0536,-.7009;3.3697,.8986,-.4583;-3.7965,.1587,-.9353;-4.0373,.6701,-1.7164;2.9289,-.6855,.0269;-3.8416,.7485,-.1265;4.1976,2.1755,-.1546;4.8727,2.5376,-.7397;2.763,-1.7028,1.0741;1.8338,-1.9852,1.1071;-3.5642,1.606,1.2057;-2.6967,1.3775,1.5661;-1.8198,-2.0015,-.9384; 1.2508991 0.3829706 0.3449394 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= 298 RedAO= T EigKep= 2.41D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902174668290 -783.902174668 1 7.815400331268e+02 -3.154967986838e+03 9.355326050588e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT39.900S Wed Jun 28 08:58:20 2023 -24.79164 -24.78852 -24.77851 -19.34068 -19.30959 -19.30438 -19.29659 -19.29128 -19.26819 -7.00959 -1.34618 -1.30430 -1.29918 -1.24471 -1.20969 -1.19218 -1.18385 -1.17785 -1.15415 -0.76038 -0.74922 -0.73765 -0.72921 -0.71475 -0.70834 -0.70642 -0.68544 -0.66789 -0.64987 -0.64025 -0.59957 -0.58667 -0.56749 -0.56148 -0.55470 -0.55062 -0.54120 -0.53696 -0.53073 -0.51916 -0.51154 -0.49722 -0.49641 -0.49171 -0.48967 -0.46232 -0.13434 -0.12156 -0.10656 -0.09114 -0.07353 -0.06526 -0.04779 -0.03275 -0.02900 -0.02467 -0.00705 -0.00362 0.00787 0.01000 0.01664 0.02608 0.03188 0.03689 0.03948 0.05096 0.05654 0.05835 0.06567 0.06682 0.07617 0.08171 0.08506 0.08805 0.09582 0.10352 0.10915 0.12646 0.13045 0.13539 0.13998 0.14392 0.14998 0.15168 0.16540 0.17447 0.17552 0.19111 0.19685 0.20243 0.20912 0.21612 0.22836 0.23451 0.25252 0.26245 0.27858 0.30914 0.32025 0.34252 0.34648 0.35128 0.36087 0.36909 0.37301 0.38276 0.38700 0.39163 0.40533 0.41064 0.41908 0.43136 0.43602 0.44633 0.47352 0.48651 0.51192 0.51708 0.52507 0.63897 0.74783 0.75660 0.78153 0.79176 0.80527 0.81660 0.82232 0.82959 0.84799 0.86744 0.87405 0.87865 0.88547 0.89486 0.90586 0.91306 0.92971 0.94669 0.96107 1.02108 1.05946 1.07380 1.09213 1.10943 1.12151 1.13724 1.15435 1.17179 1.18296 1.20548 1.21098 1.22222 1.23580 1.24111 1.24818 1.26716 1.27070 1.28089 1.28679 1.29985 1.30118 1.31203 1.32628 1.33274 1.33830 1.34899 1.36428 1.37793 1.40235 1.42157 1.44364 1.46612 1.48608 1.50698 1.52769 1.59818 1.61797 1.63143 1.65942 1.72402 1.74897 1.76366 1.81191 1.82926 1.84057 1.86408 1.86980 1.88554 1.89319 1.90407 1.92063 1.94208 1.94990 2.03545 2.05814 2.08064 2.10542 2.12488 2.15420 2.16778 2.18509 2.19443 2.25718 2.29657 2.32623 2.36277 2.38963 2.42968 2.45712 2.50048 2.51709 2.54608 2.58296 2.58962 2.61813 2.68578 2.88966 2.95938 2.97048 2.98504 2.99825 3.02185 3.03409 3.03730 3.08265 3.11331 3.13361 3.14272 3.15296 3.16762 3.18884 3.20044 3.31556 3.47750 3.51136 3.52612 3.55678 3.57531 3.62891 3.63844 3.65287 3.66952 3.67760 3.67983 3.68872 3.69465 3.70707 3.71265 3.72724 3.74126 3.74713 3.76363 3.78256 3.83866 3.88654 3.95882 4.10255 4.11537 4.23617 4.51715 4.53711 4.76724 4.79826 4.81832 4.84107 4.87799 4.89199 5.12903 5.14468 5.20330 5.21855 5.34809 5.46124 5.47837 5.50036 5.54155 5.58433 5.66233 5.77493 6.15818 6.19211 6.20730 6.26548 6.29113 6.34057 6.41915 6.47490 6.52430 14.40779 49.68058 49.71933 49.72180 49.74295 49.75369 49.77581 66.68466 66.69700 66.70428 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 B F F F O H H H H H O H O H H H O H O H O H H 1.031877 -0.378126 -0.390152 -0.468334 -0.802246 0.602898 0.395976 0.326829 0.324471 0.318683 -0.614039 0.558096 -0.657559 0.316684 0.482353 0.456122 -0.635908 0.329297 -0.596343 0.339205 -0.611739 0.326480 0.345474 1.00000 3.5104 1.6218 0.2566 3.8754 17.2296 -32.2934 -49.0639 6.7310 1.7929 1.0979 38.6055 -10.9175 -27.6880 6.7310 1.7929 1.0979 93.4657 -0.3869 7.4830 73.5091 103.0876 3.7235 -31.4353 14.9602 13.3132 -25.8244 -1233.8507 -425.6807 -270.5693 190.6922 -79.8673 123.8655 -3.6333 -24.6795 13.2795 -83.6895 -283.4849 -102.3625 -20.5311 29.7990 -40.5260 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF68 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9021747 RMSD=8.294e-09 Dipole=0.857288,1.1261318,0.5670833 Quadrupole=14.6000796,1.2411051,-15.8411847,16.7586032,8.0652968,10.2710033 PG=C01 [X(B1F3H13O6)] 0 -0.1988217432 -0.6902455008 -0.2983180494 0 -1.0676762024 -0.6539595723 0.776934411 0 0.1772692307 0.6304003728 -0.6596185586 0 0.9472653762 -1.453187163 -0.0391791563 0 -0.8915919973 -1.3102873181 -1.484818327 0 -2.017402882 -1.310633986 -1.5282852363 0 1.5634870412 1.3853833427 -0.2990205135 0 4.1245358777 -0.8703760804 1.0760875841 0 2.1710862853 3.9095544981 2.3226767131 0 -4.4927903848 -1.267510552 1.5744765894 0 2.472249916 1.6330713978 0.0123994917 0 2.464206026 2.4587390464 0.5962728454 0 -3.3015941362 -1.3364389846 -1.5207197739 0 -3.7553705235 -0.754288309 -2.1410702791 0 2.8876101365 0.8018166205 0.4770996526 0 -3.6577875832 -1.1788612427 -0.5975568595 0 2.5154249372 3.7636468486 1.4346577002 0 2.9208736207 4.5857639049 1.1364149496 0 3.2461139615 -0.4753707018 1.1090145549 0 2.5922152148 -1.151833691 0.8661671116 0 -3.8841262779 -0.8451592467 0.9595255256 0 -3.0289640326 -0.7516088254 1.4008437167 0 -0.4979248915 -2.1397084504 -1.7812436476 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1988,-.6902,-.2983;-1.0677,-.654,.7769;.1773,.6304,-.6596;.9473,-1.4532,-.0392;-.8916,-1.3103,-1.4848;-2.0174,-1.3106,-1.5283;1.5635,1.3854,-.299;4.1245,-.8704,1.0761;2.1711,3.9096,2.3227;-4.4928,-1.2675,1.5745;2.4722,1.6331,.0124;2.4642,2.4587,.5963;-3.3016,-1.3364,-1.5207;-3.7554,-.7543,-2.1411;2.8876,.8018,.4771;-3.6578,-1.1789,-.5976;2.5154,3.7636,1.4347;2.9209,4.5858,1.1364;3.2461,-.4754,1.109;2.5922,-1.1518,.8662;-3.8841,-.8452,.9595;-3.029,-.7516,1.4008;-.4979,-2.1397,-1.7812; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF68 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 654.0125235701 23 23 23 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) -0.0193495859 0.000000 1.382893 0.000000 1.419890 2.294156 0.000000 1.400981 2.316203 2.306334 0.000000 1.507370 2.361630 2.364252 2.343435 0.000000 2.281433 2.578224 3.055942 3.320695 1.126650 0.000000 2.722860 3.498517 1.619145 2.916287 3.834080 4.647835 0.000000 4.540139 5.205324 4.565733 3.417387 5.649186 6.685806 3.679449 0.000000 5.800365 5.805563 4.860272 5.986242 7.150088 7.721640 3.689704 5.312032 0.000000 4.720038 3.569864 5.513865 5.677373 4.725436 3.969450 6.872142 8.640858 8.471662 0.000000 3.553726 4.283235 2.593047 3.442852 4.713858 5.585346 0.992059 3.182567 3.257369 7.704885 0.000000 4.219966 4.711234 3.185932 4.243592 5.458743 6.229505 1.662810 3.750990 2.274039 7.952460 1.011286 0.000000 3.396915 3.276489 4.088085 4.501266 2.410411 1.284473 5.707003 7.880865 8.499551 3.317219 6.671261 7.220075 0.000000 4.006105 3.968440 4.424671 5.198191 2.990155 1.924982 6.021760 8.512139 8.763524 3.822627 7.008579 7.516630 0.964182 0.000000 3.514767 4.225337 2.944055 3.019358 4.753154 5.704662 1.642015 2.164486 3.684779 7.743169 1.038968 1.714312 6.846143 7.307905 0.000000 3.506100 2.978829 4.240865 4.646886 2.907979 1.890630 5.824619 7.966229 8.270158 2.328694 6.771733 7.220538 1.001965 1.603814 6.922442 0.000000 5.496135 5.725946 4.435110 5.643286 6.773176 7.421178 3.093212 4.918534 0.963554 8.628278 2.562037 1.551869 8.281476 8.515894 3.134945 8.164976 0.000000 6.295017 6.594881 5.137899 6.461121 7.494610 8.139700 3.761038 5.587657 1.557773 9.455958 3.191092 2.241547 8.991772 9.155889 3.841101 8.917194 0.963957 0.000000 3.727511 4.330237 3.710607 2.749396 4.954358 5.946228 2.876839 0.963711 4.675065 7.793252 2.499392 3.079494 7.108405 7.724094 1.469370 7.146408 4.313840 5.071648 0.000000 3.059244 3.694678 3.366949 1.901664 4.205847 5.196845 2.975469 1.572034 5.283599 7.121263 2.915306 3.622908 6.361470 7.035152 2.013798 6.419171 4.948841 5.753353 0.971679 0.000000 3.897132 2.828832 4.614525 4.970861 3.891840 3.144921 6.019614 8.009550 7.818637 0.962817 6.887829 7.165823 2.594671 3.104598 6.985820 1.608444 7.900702 8.708286 7.141388 6.484271 0.000000 3.301609 2.060449 4.054058 4.286756 3.634216 3.148898 5.342928 7.161853 7.043915 1.561759 6.154497 6.413157 2.991970 3.615637 6.186460 2.138123 7.150449 7.997377 6.287931 5.660717 0.966859 0.000000 2.095107 3.012697 3.063892 2.365307 0.964770 1.749333 4.344269 5.580564 7.781990 5.289663 5.125716 5.964271 2.928084 3.558064 5.021407 3.508429 7.366947 8.089060 5.014124 4.187320 4.544671 4.296354 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5808,-.5393,-.0921;-1.0925,.2618,.9123;.2911,.2191,-.9172;.0965,-1.6602,.4055;-1.7074,-1.0435,-.9573;-2.6831,-.4805,-.9762;1.9099,.2253,-.8832;3.3246,-2.4799,1.1707;4.1501,2.7392,.6255;-4.1616,1.7655,1.9438;2.8698,.0536,-.7009;3.3697,.8986,-.4583;-3.7965,.1587,-.9353;-4.0373,.6701,-1.7164;2.9289,-.6855,.0269;-3.8416,.7485,-.1265;4.1976,2.1755,-.1546;4.8727,2.5376,-.7397;2.763,-1.7028,1.0741;1.8338,-1.9852,1.1071;-3.5642,1.606,1.2057;-2.6967,1.3775,1.5661;-1.8198,-2.0015,-.9384; 1.2508991 0.3829706 0.3449394 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= 298 RedAO= T EigKep= 2.41D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902174668290 -783.902174668 1 7.815400331268e+02 -3.154967986838e+03 9.355326050588e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT857S Wed Jun 28 09:00:22 2023 -24.79164 -24.78852 -24.77851 -19.34068 -19.30959 -19.30438 -19.29659 -19.29128 -19.26819 -7.00959 -1.34618 -1.30430 -1.29918 -1.24471 -1.20969 -1.19218 -1.18385 -1.17785 -1.15415 -0.76038 -0.74922 -0.73765 -0.72921 -0.71475 -0.70834 -0.70642 -0.68544 -0.66789 -0.64987 -0.64025 -0.59957 -0.58667 -0.56749 -0.56148 -0.55470 -0.55062 -0.54120 -0.53696 -0.53073 -0.51916 -0.51154 -0.49722 -0.49641 -0.49171 -0.48967 -0.46232 -0.13434 -0.12156 -0.10656 -0.09114 -0.07353 -0.06526 -0.04779 -0.03275 -0.02900 -0.02467 -0.00705 -0.00362 0.00787 0.01000 0.01664 0.02608 0.03188 0.03689 0.03948 0.05096 0.05654 0.05835 0.06567 0.06682 0.07617 0.08171 0.08506 0.08805 0.09582 0.10352 0.10915 0.12646 0.13045 0.13539 0.13998 0.14392 0.14998 0.15168 0.16540 0.17447 0.17552 0.19111 0.19685 0.20243 0.20912 0.21612 0.22836 0.23451 0.25252 0.26245 0.27858 0.30914 0.32025 0.34252 0.34648 0.35128 0.36087 0.36909 0.37301 0.38276 0.38700 0.39163 0.40533 0.41064 0.41908 0.43136 0.43602 0.44633 0.47352 0.48651 0.51192 0.51708 0.52507 0.63897 0.74783 0.75660 0.78153 0.79176 0.80527 0.81660 0.82232 0.82959 0.84799 0.86744 0.87405 0.87865 0.88547 0.89486 0.90586 0.91306 0.92971 0.94669 0.96107 1.02108 1.05946 1.07380 1.09213 1.10943 1.12151 1.13724 1.15435 1.17179 1.18296 1.20548 1.21098 1.22222 1.23580 1.24111 1.24818 1.26716 1.27070 1.28089 1.28679 1.29985 1.30118 1.31203 1.32628 1.33274 1.33830 1.34899 1.36428 1.37793 1.40235 1.42157 1.44364 1.46612 1.48608 1.50698 1.52769 1.59818 1.61797 1.63143 1.65942 1.72402 1.74897 1.76366 1.81191 1.82926 1.84057 1.86408 1.86980 1.88554 1.89319 1.90407 1.92063 1.94208 1.94990 2.03545 2.05814 2.08064 2.10542 2.12488 2.15420 2.16778 2.18509 2.19443 2.25718 2.29657 2.32623 2.36277 2.38963 2.42968 2.45712 2.50048 2.51709 2.54608 2.58296 2.58962 2.61813 2.68578 2.88966 2.95938 2.97048 2.98504 2.99825 3.02185 3.03409 3.03730 3.08265 3.11331 3.13361 3.14272 3.15296 3.16762 3.18884 3.20044 3.31556 3.47750 3.51136 3.52612 3.55678 3.57531 3.62891 3.63844 3.65287 3.66952 3.67760 3.67983 3.68872 3.69465 3.70707 3.71265 3.72724 3.74126 3.74713 3.76363 3.78256 3.83866 3.88654 3.95882 4.10255 4.11537 4.23617 4.51715 4.53711 4.76724 4.79826 4.81832 4.84107 4.87799 4.89199 5.12903 5.14468 5.20330 5.21855 5.34809 5.46124 5.47837 5.50036 5.54155 5.58433 5.66233 5.77493 6.15818 6.19211 6.20730 6.26548 6.29113 6.34057 6.41915 6.47490 6.52430 14.40779 49.68058 49.71933 49.72180 49.74295 49.75369 49.77581 66.68466 66.69700 66.70428 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 B F F F O H H H H H O H O H H H O H O H O H H 1.031877 -0.378126 -0.390152 -0.468334 -0.802246 0.602898 0.395976 0.326829 0.324471 0.318683 -0.614039 0.558096 -0.657559 0.316684 0.482353 0.456122 -0.635908 0.329297 -0.596343 0.339205 -0.611739 0.326480 0.345474 1.00000 3.5104 1.6218 0.2566 3.8754 17.2296 -32.2934 -49.0639 6.7310 1.7929 1.0979 38.6055 -10.9175 -27.6880 6.7310 1.7929 1.0979 93.4657 -0.3869 7.4830 73.5091 103.0876 3.7235 -31.4353 14.9602 13.3132 -25.8244 -1233.8507 -425.6807 -270.5693 190.6922 -79.8673 123.8655 -3.6333 -24.6795 13.2795 -83.6895 -283.4849 -102.3625 -20.5311 29.7990 -40.5260 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF68 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9021747 RMSD=8.294e-09 Dipole=0.857288,1.1261318,0.5670833 Quadrupole=14.6000796,1.2411051,-15.8411847,16.7586032,8.0652968,10.2710033 PG=C01 [X(B1F3H13O6)] 0 -0.1988217432 -0.6902455008 -0.2983180494 0 -1.0676762024 -0.6539595723 0.776934411 0 0.1772692307 0.6304003728 -0.6596185586 0 0.9472653762 -1.453187163 -0.0391791563 0 -0.8915919973 -1.3102873181 -1.484818327 0 -2.017402882 -1.310633986 -1.5282852363 0 1.5634870412 1.3853833427 -0.2990205135 0 4.1245358777 -0.8703760804 1.0760875841 0 2.1710862853 3.9095544981 2.3226767131 0 -4.4927903848 -1.267510552 1.5744765894 0 2.472249916 1.6330713978 0.0123994917 0 2.464206026 2.4587390464 0.5962728454 0 -3.3015941362 -1.3364389846 -1.5207197739 0 -3.7553705235 -0.754288309 -2.1410702791 0 2.8876101365 0.8018166205 0.4770996526 0 -3.6577875832 -1.1788612427 -0.5975568595 0 2.5154249372 3.7636468486 1.4346577002 0 2.9208736207 4.5857639049 1.1364149496 0 3.2461139615 -0.4753707018 1.1090145549 0 2.5922152148 -1.151833691 0.8661671116 0 -3.8841262779 -0.8451592467 0.9595255256 0 -3.0289640326 -0.7516088254 1.4008437167 0 -0.4979248915 -2.1397084504 -1.7812436476 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1988,-.6902,-.2983;-1.0677,-.654,.7769;.1773,.6304,-.6596;.9473,-1.4532,-.0392;-.8916,-1.3103,-1.4848;-2.0174,-1.3106,-1.5283;1.5635,1.3854,-.299;4.1245,-.8704,1.0761;2.1711,3.9096,2.3227;-4.4928,-1.2675,1.5745;2.4722,1.6331,.0124;2.4642,2.4587,.5963;-3.3016,-1.3364,-1.5207;-3.7554,-.7543,-2.1411;2.8876,.8018,.4771;-3.6578,-1.1789,-.5976;2.5154,3.7636,1.4347;2.9209,4.5858,1.1364;3.2461,-.4754,1.109;2.5922,-1.1518,.8662;-3.8841,-.8452,.9595;-3.029,-.7516,1.4008;-.4979,-2.1397,-1.7812; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF68 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 654.0125235701 23 23 23 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) -0.0193495859 0.000000 1.382893 0.000000 1.419890 2.294156 0.000000 1.400981 2.316203 2.306334 0.000000 1.507370 2.361630 2.364252 2.343435 0.000000 2.281433 2.578224 3.055942 3.320695 1.126650 0.000000 2.722860 3.498517 1.619145 2.916287 3.834080 4.647835 0.000000 4.540139 5.205324 4.565733 3.417387 5.649186 6.685806 3.679449 0.000000 5.800365 5.805563 4.860272 5.986242 7.150088 7.721640 3.689704 5.312032 0.000000 4.720038 3.569864 5.513865 5.677373 4.725436 3.969450 6.872142 8.640858 8.471662 0.000000 3.553726 4.283235 2.593047 3.442852 4.713858 5.585346 0.992059 3.182567 3.257369 7.704885 0.000000 4.219966 4.711234 3.185932 4.243592 5.458743 6.229505 1.662810 3.750990 2.274039 7.952460 1.011286 0.000000 3.396915 3.276489 4.088085 4.501266 2.410411 1.284473 5.707003 7.880865 8.499551 3.317219 6.671261 7.220075 0.000000 4.006105 3.968440 4.424671 5.198191 2.990155 1.924982 6.021760 8.512139 8.763524 3.822627 7.008579 7.516630 0.964182 0.000000 3.514767 4.225337 2.944055 3.019358 4.753154 5.704662 1.642015 2.164486 3.684779 7.743169 1.038968 1.714312 6.846143 7.307905 0.000000 3.506100 2.978829 4.240865 4.646886 2.907979 1.890630 5.824619 7.966229 8.270158 2.328694 6.771733 7.220538 1.001965 1.603814 6.922442 0.000000 5.496135 5.725946 4.435110 5.643286 6.773176 7.421178 3.093212 4.918534 0.963554 8.628278 2.562037 1.551869 8.281476 8.515894 3.134945 8.164976 0.000000 6.295017 6.594881 5.137899 6.461121 7.494610 8.139700 3.761038 5.587657 1.557773 9.455958 3.191092 2.241547 8.991772 9.155889 3.841101 8.917194 0.963957 0.000000 3.727511 4.330237 3.710607 2.749396 4.954358 5.946228 2.876839 0.963711 4.675065 7.793252 2.499392 3.079494 7.108405 7.724094 1.469370 7.146408 4.313840 5.071648 0.000000 3.059244 3.694678 3.366949 1.901664 4.205847 5.196845 2.975469 1.572034 5.283599 7.121263 2.915306 3.622908 6.361470 7.035152 2.013798 6.419171 4.948841 5.753353 0.971679 0.000000 3.897132 2.828832 4.614525 4.970861 3.891840 3.144921 6.019614 8.009550 7.818637 0.962817 6.887829 7.165823 2.594671 3.104598 6.985820 1.608444 7.900702 8.708286 7.141388 6.484271 0.000000 3.301609 2.060449 4.054058 4.286756 3.634216 3.148898 5.342928 7.161853 7.043915 1.561759 6.154497 6.413157 2.991970 3.615637 6.186460 2.138123 7.150449 7.997377 6.287931 5.660717 0.966859 0.000000 2.095107 3.012697 3.063892 2.365307 0.964770 1.749333 4.344269 5.580564 7.781990 5.289663 5.125716 5.964271 2.928084 3.558064 5.021407 3.508429 7.366947 8.089060 5.014124 4.187320 4.544671 4.296354 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5808,-.5393,-.0921;-1.0925,.2618,.9123;.2911,.2191,-.9172;.0965,-1.6602,.4055;-1.7074,-1.0435,-.9573;-2.6831,-.4805,-.9762;1.9099,.2253,-.8832;3.3246,-2.4799,1.1707;4.1501,2.7392,.6255;-4.1616,1.7655,1.9438;2.8698,.0536,-.7009;3.3697,.8986,-.4583;-3.7965,.1587,-.9353;-4.0373,.6701,-1.7164;2.9289,-.6855,.0269;-3.8416,.7485,-.1265;4.1976,2.1755,-.1546;4.8727,2.5376,-.7397;2.763,-1.7028,1.0741;1.8338,-1.9852,1.1071;-3.5642,1.606,1.2057;-2.6967,1.3775,1.5661;-1.8198,-2.0015,-.9384; 1.2508991 0.3829706 0.3449394 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= 507 RedAO= T EigKep= 4.02D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 549 549 549 549 549 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.907503679775 -783.925961524613 -0.018457844838 -783.944583510668 -0.018621986056 -783.944764465097 -0.000180954429 -783.944776657793 -0.000012192696 -783.944777642913 -0.000000985120 -783.944777693405 -0.000000050492 -783.944777702841 -0.000000009436 -783.944777702858 -0.000000000016 -783.944777703 9 7.814142734320e+02 -3.155097320614e+03 9.357450954950e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 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. PT929S Wed Jun 28 09:02:19 2023 -24.78999 -24.78578 -24.77610 -19.33972 -19.30746 -19.30378 -19.29581 -19.29069 -19.26745 -6.99845 -1.34186 -1.30087 -1.29527 -1.24295 -1.20720 -1.19075 -1.18198 -1.17588 -1.15231 -0.75813 -0.74692 -0.73486 -0.72605 -0.71317 -0.70631 -0.70447 -0.68297 -0.66474 -0.64652 -0.63684 -0.59877 -0.58522 -0.56668 -0.55976 -0.55321 -0.54986 -0.54066 -0.53630 -0.52946 -0.51825 -0.51050 -0.49730 -0.49645 -0.49180 -0.48965 -0.46250 -0.13426 -0.12170 -0.10656 -0.09125 -0.07396 -0.06627 -0.04880 -0.03366 -0.03014 -0.02574 -0.00881 -0.00512 0.00591 0.00836 0.01396 0.02527 0.02943 0.03535 0.03696 0.04930 0.05360 0.05446 0.06240 0.06406 0.07413 0.07851 0.08296 0.08445 0.09143 0.09792 0.10294 0.12111 0.12733 0.12984 0.13643 0.14061 0.14531 0.14777 0.16109 0.16790 0.17084 0.18202 0.19167 0.19556 0.20081 0.20518 0.21441 0.22689 0.24224 0.25041 0.26848 0.27302 0.28560 0.29346 0.29989 0.32509 0.33060 0.33631 0.33976 0.34958 0.35159 0.35760 0.36644 0.37721 0.37863 0.38623 0.38883 0.39485 0.40550 0.43537 0.44447 0.45050 0.46844 0.47168 0.47774 0.48183 0.50379 0.50911 0.52429 0.53403 0.55470 0.56036 0.57022 0.58483 0.59507 0.60232 0.61385 0.62943 0.65572 0.66110 0.66306 0.67218 0.68522 0.69650 0.71201 0.72229 0.73074 0.74042 0.74532 0.74843 0.75561 0.77803 0.78771 0.81757 0.82505 0.84249 0.84467 0.84921 0.85217 0.86202 0.87591 0.88422 0.89931 0.90169 0.91089 0.92076 0.93369 0.93913 0.95057 0.96397 0.96501 0.98292 0.99590 1.00404 1.01098 1.01940 1.02773 1.02841 1.04514 1.05553 1.05771 1.07219 1.07863 1.08148 1.09225 1.09529 1.10701 1.11272 1.12267 1.13326 1.14345 1.16265 1.16553 1.18519 1.19681 1.20717 1.21255 1.22406 1.22744 1.24226 1.24587 1.26402 1.27388 1.27579 1.28681 1.29432 1.30215 1.31703 1.32819 1.33772 1.35208 1.36371 1.37102 1.38045 1.39714 1.41810 1.42241 1.43175 1.44612 1.45747 1.46313 1.47328 1.49401 1.52187 1.52489 1.53843 1.54374 1.56422 1.58234 1.59738 1.61079 1.63705 1.65661 1.67876 1.68163 1.69762 1.72829 1.75862 1.79033 1.79657 1.83269 1.85577 1.92150 1.94508 1.97721 2.01959 2.04675 2.08702 2.10580 2.11527 2.15662 2.20122 2.22048 2.34478 2.35627 2.43918 2.48118 2.52179 2.53517 2.55601 2.58346 2.59165 2.61040 2.61550 2.63413 2.64486 2.65672 2.67000 2.72349 2.76353 2.77039 2.80948 2.84265 2.89155 2.90017 2.95772 2.97321 3.01214 3.02770 3.05852 3.08403 3.09025 3.11273 3.12218 3.12673 3.14021 3.16519 3.17100 3.17519 3.19260 3.21976 3.23701 3.24583 3.25953 3.27225 3.27965 3.28907 3.29526 3.30948 3.33973 3.34826 3.36574 3.37946 3.38434 3.41668 3.44863 3.54079 3.61256 3.62353 3.66494 3.66800 3.67387 3.77421 3.80804 3.82165 3.82878 3.83942 3.85020 3.85151 3.92480 3.93628 3.93998 3.95064 3.97215 4.01010 4.08200 4.09841 4.13728 4.17829 4.18681 4.19092 4.20206 4.23665 4.34317 4.41317 4.44893 4.46793 4.50039 4.50651 4.52352 4.53476 4.54209 4.55627 4.57084 4.58660 4.59422 4.62059 4.62470 4.63812 4.65734 4.69256 4.70236 4.72649 4.73602 4.77634 4.79274 4.81257 4.82075 4.83118 4.84025 4.87687 4.91094 4.93047 4.94450 4.96288 4.97194 4.97897 4.99431 4.99881 5.02918 5.04809 5.06875 5.06905 5.07030 5.08128 5.08988 5.10061 5.10776 5.12342 5.13566 5.14379 5.18296 5.19170 5.21739 5.25194 5.26252 5.28824 5.29689 5.30386 5.30585 5.32171 5.33865 5.38276 5.38667 5.39294 5.40672 5.42674 5.45690 5.46732 5.47179 5.53230 5.56653 5.57494 5.59494 5.61071 5.62693 5.64175 5.64943 5.65334 5.69410 5.69775 5.79231 5.98666 6.23921 6.32555 6.33934 6.37629 6.43967 6.44965 6.50766 6.51253 6.51883 6.52067 6.53513 6.54302 6.56068 6.58736 6.59358 6.62060 6.64494 6.68410 6.74414 6.75093 6.77037 6.79760 6.83538 6.84818 6.85461 6.86278 6.86765 6.89165 6.90359 6.91684 6.96505 6.97638 7.02582 7.04564 7.10295 7.20778 7.24199 7.28572 7.31843 7.34168 7.58143 7.89244 7.91421 14.16136 14.17427 14.20353 14.22069 14.22864 14.23363 14.24537 14.25538 14.26951 14.27843 14.29031 14.29871 14.30903 14.31462 14.31562 14.33411 14.37562 14.43333 14.52069 14.52571 14.53044 14.54619 14.61861 14.67098 14.75760 14.80320 14.84811 14.89786 14.92265 14.93864 15.86655 19.20141 19.21849 19.22312 19.22916 19.23999 19.25015 19.26250 19.31221 19.34863 19.37310 19.40604 19.44070 19.46675 19.49840 19.52766 49.79141 49.83871 49.84703 49.88711 49.89145 49.99287 66.84620 66.93068 66.95475 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 B F F F O H H H H H O H O H H H O H O H O H H 1.117139 -0.384008 -0.428972 -0.433384 -0.839890 0.680774 0.404713 0.268663 0.252465 0.264836 -0.671629 0.558265 -0.678304 0.257062 0.575190 0.499647 -0.494866 0.258382 -0.595012 0.364451 -0.584018 0.343872 0.264622 1.00000 3.4750 1.6348 0.1621 3.8437 17.5289 -32.4163 -48.7283 6.4884 1.9363 1.0290 38.7341 -11.2111 -27.5230 6.4884 1.9363 1.0290 90.7134 -0.1215 6.9001 70.9956 101.1285 2.9024 -29.9694 14.5127 13.0120 -25.6669 -1224.9352 -428.2504 -270.3911 182.7732 -77.4431 119.1566 -3.2549 -22.9840 12.4472 -88.8198 -283.2505 -103.1108 -20.4010 28.8979 -39.5158 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF68 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9447777 RMSD=8.453e-09 Dipole=0.8434256,1.1372441,0.5312161 Quadrupole=14.7675072,0.9947353,-15.7622425,16.7638879,8.1947793,10.1362867 PG=C01[X(B1F3H13O6)] 0 -0.1988217432 -0.6902455008 -0.2983180494 0 -1.0676762024 -0.6539595723 0.776934411 0 0.1772692307 0.6304003728 -0.6596185586 0 0.9472653762 -1.453187163 -0.0391791563 0 -0.8915919973 -1.3102873181 -1.484818327 0 -2.017402882 -1.310633986 -1.5282852363 0 1.5634870412 1.3853833427 -0.2990205135 0 4.1245358777 -0.8703760804 1.0760875841 0 2.1710862853 3.9095544981 2.3226767131 0 -4.4927903848 -1.267510552 1.5744765894 0 2.472249916 1.6330713978 0.0123994917 0 2.464206026 2.4587390464 0.5962728454 0 -3.3015941362 -1.3364389846 -1.5207197739 0 -3.7553705235 -0.754288309 -2.1410702791 0 2.8876101365 0.8018166205 0.4770996526 0 -3.6577875832 -1.1788612427 -0.5975568595 0 2.5154249372 3.7636468486 1.4346577002 0 2.9208736207 4.5857639049 1.1364149496 0 3.2461139615 -0.4753707018 1.1090145549 0 2.5922152148 -1.151833691 0.8661671116 0 -3.8841262779 -0.8451592467 0.9595255256 0 -3.0289640326 -0.7516088254 1.4008437167 0 -0.4979248915 -2.1397084504 -1.7812436476